!---------------------------------------------------------------------------! ! ! ! MLatom: a Package for Atomistic Simulations with Machine Learning ! ! MLatom 3.6.0 ! ! @ ! ! Xiamen Atomistic Computing Suite (XACS) ! ! ! ! http://mlatom.com/ @ https://XACScloud.com ! ! ! ! MIT License (modified to request proper citations) ! ! Copyright (c) 2013- Pavlo O. Dral ! ! http://dr-dral.com/ ! ! ! ! Permission is hereby granted, free of charge, to any person obtaining a ! ! copy of this software and associated documentation files (the "Software"),! ! to deal in the Software without restriction, including without limitation ! ! the rights to use, copy, modify, merge, publish, distribute, sublicense, ! ! and/or sell copies of the Software, and to permit persons to whom the ! ! Software is furnished to do so, subject to the following conditions: ! ! ! ! The above copyright notice and this permission notice shall be included ! ! in all copies or substantial portions of the Software. ! ! When this Software or its derivatives are used ! ! in scientific publications, it shall be cited as: ! ! ! ! Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, ! ! Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, ! ! Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, ! ! Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. ! ! J. Chem. Theory Comput. 2024, 20, 1193-1213. ! ! ! ! Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin! ! Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, ! ! Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, ! ! MLatom: A Package for Atomistic Simulations with Machine Learning, ! ! version 3.6.0, Xiamen University, Xiamen, China, 2013-2024. ! ! ! ! The citations for MLatom's interfaces and features shall be eventually ! ! included too. See header.py, ref.json and http://mlatom.com. ! ! ! ! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS ! ! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ! ! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN ! ! NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, ! ! DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR ! ! OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE ! ! USE OR OTHER DEALINGS IN THE SOFTWARE. ! ! ! !---------------------------------------------------------------------------! ============================================================================== MLatom started on 04.07.2024 at 20:47:46 with the following options: /export/home/xacscloud/mlatom_versions/mlatom/shell_cmd.py 2024-07-04_1953.inp Input file content: ______________________________________________________________________________ uaiqm ts xyzfile='16 C 0.48462430 -0.55755495 1.43729151 C 0.48462430 -0.55755495 -1.43729151 C -0.27595797 -1.44977527 0.70359025 C -0.27595797 -1.44977527 -0.70359025 C -0.27595797 1.45086377 0.69299925 C -0.27595797 1.45086377 -0.69299925 H 0.37292526 -0.50748993 2.51767690 H 1.44526264 -0.21636383 1.06867438 H 0.37292526 -0.50748993 -2.51767690 H 1.44526264 -0.21636383 -1.06867438 H -1.05536225 -2.01444047 1.21328943 H -1.05536225 -2.01444047 -1.21328943 H 0.51071931 1.96707995 1.23581344 H -1.20625330 1.32768072 1.23591744 H 0.51071931 1.96707995 -1.23581344 H -1.20625330 1.32768072 -1.23591744 ' optxyz=da_ts_opt.xyz ______________________________________________________________________________ ============================================================================== ****************************************************************************** You are going to use feature(s) listed below. Please cite corresponding work(s) in your paper: Atomic simulation environment (ASE): A. Hjorth Larsen, et al. J. Phys. Condens. Matter. 2017, 29, 273002 ****************************************************************************** ============================================================================== Optimization of molecule 1 ============================================================================== WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 1 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006488 0.001935 2 C -0.002135 0.006488 -0.001935 3 C -0.003814 -0.008300 -0.020092 4 C -0.003814 -0.008300 0.020092 5 C 0.004752 -0.008911 0.008221 6 C 0.004752 -0.008911 -0.008221 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002693 11 H -0.003989 -0.002448 0.003934 12 H -0.003989 -0.002448 -0.003934 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044405 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 2 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.485153 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38335291 2.44104946 2.27310522 3.02509093 1.08735195 1.08355875 3.95687715 2.70519612 2.13210719 3.39430161 2.53279064 2.54077192 3.67694507 3.68252855] [2.87458307 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38335291 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44104946 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27310522 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02509093 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08735195 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08355875 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95687715 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70519612 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13210719 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39430161 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279064 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54077192 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694507 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68252855 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001160 0.006960 0.001875 2 C -0.002148 0.006474 -0.001924 3 C -0.004145 -0.008575 -0.020230 4 C -0.003801 -0.008282 0.020062 5 C 0.004729 -0.008920 0.008226 6 C 0.004751 -0.008909 -0.008219 7 H 0.001898 -0.002386 0.006060 8 H 0.006030 -0.000148 0.002863 9 H 0.001993 -0.002367 -0.005994 10 H 0.006538 0.000013 -0.002690 11 H -0.004012 -0.002477 0.003907 12 H -0.003984 -0.002452 -0.003932 13 H 0.000016 0.008674 0.002937 14 H -0.003362 0.006866 0.001945 15 H 0.000015 0.008677 -0.002935 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044509 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 3 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484095 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38277089 2.44071967 2.27275107 3.02482482 1.08724323 1.08449664 3.95684728 2.70557192 2.13134262 3.39382141 2.53280154 2.54006749 3.67695258 3.68204256] [2.87458307 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38277089 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44071967 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27275107 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02482482 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08724323 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08449664 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95684728 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70557192 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13134262 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39382141 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53280154 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54006749 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67695258 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68204256 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.003110 0.006015 0.001993 2 C -0.002124 0.006500 -0.001946 3 C -0.003482 -0.008024 -0.019954 4 C -0.003827 -0.008317 0.020123 5 C 0.004774 -0.008903 0.008216 6 C 0.004752 -0.008914 -0.008223 7 H 0.002091 -0.002348 0.005930 8 H 0.007039 0.000167 0.002523 9 H 0.001995 -0.002368 -0.005996 10 H 0.006533 0.000007 -0.002696 11 H -0.003965 -0.002419 0.003960 12 H -0.003992 -0.002444 -0.003935 13 H 0.000016 0.008681 0.002935 14 H -0.003356 0.006837 0.001954 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006852 -0.001949 Energy gradients norm: 0.044339 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 4 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557026 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38340326 2.44107799 2.27246051 3.02460651 1.08727323 1.08386123 3.95685552 2.70531729 2.13208656 3.39428866 2.53226856 2.540027 3.67658547 3.68201463] [2.87458307 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38340326 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44107799 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27246051 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02460651 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08727323 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08386123 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95685552 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70531729 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13208656 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39428866 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53226856 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.540027 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67658547 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68201463 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001664 0.006875 0.002157 2 C -0.002149 0.006396 -0.001925 3 C -0.004036 -0.008617 -0.020181 4 C -0.003772 -0.008260 0.019969 5 C 0.004705 -0.008787 0.008091 6 C 0.004734 -0.008856 -0.008119 7 H 0.001971 -0.002430 0.005966 8 H 0.006349 -0.000071 0.002731 9 H 0.001994 -0.002368 -0.005994 10 H 0.006532 0.000018 -0.002691 11 H -0.004008 -0.002452 0.003916 12 H -0.003995 -0.002438 -0.003931 13 H 0.000029 0.008653 0.002942 14 H -0.003354 0.006826 0.001954 15 H 0.000019 0.008668 -0.002936 16 H -0.003355 0.006842 -0.001950 Energy gradients norm: 0.044370 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 5 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.558084 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38272052 2.44069113 2.2733957 3.0253092 1.08732196 1.08419434 3.95686891 2.70545076 2.13136325 3.39383436 2.5333235 2.5408124 3.67731215 3.68255648] [2.87458307 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38272052 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44069113 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.2733957 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.0253092 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08732196 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08419434 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686891 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70545076 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13136325 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39383436 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.5333235 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.5408124 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67731215 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68255648 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002609 0.006098 0.001712 2 C -0.002123 0.006578 -0.001945 3 C -0.003591 -0.007982 -0.020003 4 C -0.003856 -0.008340 0.020216 5 C 0.004797 -0.009036 0.008350 6 C 0.004769 -0.008967 -0.008323 7 H 0.002017 -0.002304 0.006024 8 H 0.006722 0.000091 0.002655 9 H 0.001995 -0.002366 -0.005996 10 H 0.006539 0.000002 -0.002695 11 H -0.003969 -0.002443 0.003951 12 H -0.003982 -0.002458 -0.003936 13 H 0.000002 0.008702 0.002930 14 H -0.003363 0.006876 0.001945 15 H 0.000013 0.008687 -0.002936 16 H -0.003362 0.006860 -0.001950 Energy gradients norm: 0.044455 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 6 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437821 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.8751122 1.38334263 2.44134866 2.27310143 3.02533052 1.08677165 1.08420773 3.9573911 2.70587415 2.13178054 3.39447475 2.53283818 2.54046167 3.67733351 3.68266971] [2.8751122 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38334263 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44134866 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27310143 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02533052 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08677165 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08420773 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.9573911 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70587415 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13178054 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39447475 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53283818 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54046167 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67733351 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68266971 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002196 0.006710 0.003133 2 C -0.002146 0.006477 -0.001936 3 C -0.004013 -0.008568 -0.020435 4 C -0.003795 -0.008280 0.020026 5 C 0.004754 -0.008920 0.008212 6 C 0.004754 -0.008921 -0.008228 7 H 0.002061 -0.002381 0.005380 8 H 0.006702 0.000056 0.002530 9 H 0.001994 -0.002370 -0.005995 10 H 0.006533 0.000011 -0.002692 11 H -0.003973 -0.002427 0.003952 12 H -0.003989 -0.002446 -0.003944 13 H 0.000015 0.008676 0.002936 14 H -0.003356 0.006851 0.001950 15 H 0.000015 0.008679 -0.002938 16 H -0.003359 0.006853 -0.001951 Energy gradients norm: 0.044642 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 7 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.436762 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87405384 1.38278118 2.44042039 2.27275486 3.02458519 1.08782328 1.08384784 3.95633326 2.70489381 2.13166933 3.39364823 2.53275399 2.54037778 3.6765641 3.68190138] [2.87405384 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38278118 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44042039 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27275486 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02458519 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08782328 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08384784 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95633326 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70489381 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13166933 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39364823 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53275399 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54037778 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.6765641 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68190138 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002077 0.006264 0.000739 2 C -0.002126 0.006497 -0.001934 3 C -0.003615 -0.008031 -0.019750 4 C -0.003832 -0.008319 0.020159 5 C 0.004749 -0.008902 0.008230 6 C 0.004749 -0.008902 -0.008214 7 H 0.001928 -0.002353 0.006608 8 H 0.006369 -0.000036 0.002855 9 H 0.001995 -0.002365 -0.005995 10 H 0.006538 0.000009 -0.002693 11 H -0.004004 -0.002469 0.003915 12 H -0.003988 -0.002450 -0.003923 13 H 0.000017 0.008679 0.002936 14 H -0.003361 0.006852 0.001950 15 H 0.000016 0.008676 -0.002934 16 H -0.003358 0.006850 -0.001948 Energy gradients norm: 0.044216 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 8 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.485153 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458307 0. 2.44104946 1.38335291 3.02509093 2.27310522 3.95687715 2.70519612 1.08735195 1.08355875 3.39430161 2.13210719 3.67694507 3.68252855 2.53279064 2.54077192] [1.38306183 2.44104946 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38335291 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02509093 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27310522 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95687715 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70519612 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08735195 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08355875 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39430161 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13210719 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694507 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68252855 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279064 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54077192 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002148 0.006474 0.001924 2 C -0.001160 0.006960 -0.001875 3 C -0.003801 -0.008282 -0.020062 4 C -0.004145 -0.008575 0.020230 5 C 0.004751 -0.008909 0.008219 6 C 0.004729 -0.008920 -0.008226 7 H 0.001993 -0.002367 0.005994 8 H 0.006538 0.000013 0.002690 9 H 0.001898 -0.002386 -0.006060 10 H 0.006030 -0.000148 -0.002863 11 H -0.003984 -0.002452 0.003932 12 H -0.004012 -0.002477 -0.003907 13 H 0.000015 0.008677 0.002935 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008674 -0.002937 16 H -0.003362 0.006866 -0.001945 Energy gradients norm: 0.044509 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 9 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484095 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458307 0. 2.44071967 1.38277089 3.02482482 2.27275107 3.95684728 2.70557192 1.08724323 1.08449664 3.39382141 2.13134262 3.67695258 3.68204256 2.53280154 2.54006749] [1.38306183 2.44071967 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38277089 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02482482 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27275107 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95684728 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70557192 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08724323 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08449664 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39382141 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13134262 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67695258 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68204256 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53280154 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54006749 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002124 0.006500 0.001946 2 C -0.003110 0.006015 -0.001993 3 C -0.003827 -0.008317 -0.020123 4 C -0.003482 -0.008024 0.019954 5 C 0.004752 -0.008914 0.008223 6 C 0.004774 -0.008903 -0.008216 7 H 0.001995 -0.002368 0.005996 8 H 0.006533 0.000007 0.002696 9 H 0.002091 -0.002348 -0.005930 10 H 0.007039 0.000167 -0.002523 11 H -0.003992 -0.002444 0.003935 12 H -0.003965 -0.002419 -0.003960 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006852 0.001949 15 H 0.000016 0.008681 -0.002935 16 H -0.003356 0.006837 -0.001954 Energy gradients norm: 0.044339 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 10 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557026 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458307 0. 2.44107799 1.38340326 3.02460651 2.27246051 3.95685552 2.70531729 1.08727323 1.08386123 3.39428866 2.13208656 3.67658547 3.68201463 2.53226856 2.540027 ] [1.38306183 2.44107799 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38340326 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02460651 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27246051 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95685552 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70531729 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08727323 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08386123 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39428866 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13208656 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67658547 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68201463 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53226856 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.540027 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002149 0.006396 0.001925 2 C -0.001664 0.006875 -0.002157 3 C -0.003772 -0.008260 -0.019969 4 C -0.004036 -0.008617 0.020181 5 C 0.004734 -0.008856 0.008119 6 C 0.004705 -0.008787 -0.008091 7 H 0.001994 -0.002368 0.005994 8 H 0.006532 0.000018 0.002691 9 H 0.001971 -0.002430 -0.005966 10 H 0.006349 -0.000071 -0.002731 11 H -0.003995 -0.002438 0.003931 12 H -0.004008 -0.002452 -0.003916 13 H 0.000019 0.008668 0.002936 14 H -0.003355 0.006842 0.001950 15 H 0.000029 0.008653 -0.002942 16 H -0.003354 0.006826 -0.001954 Energy gradients norm: 0.044370 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 11 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.558084 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458307 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458307 0. 2.44069113 1.38272052 3.0253092 2.2733957 3.95686891 2.70545076 1.08732196 1.08419434 3.39383436 2.13136325 3.67731215 3.68255648 2.5333235 2.5408124 ] [1.38306183 2.44069113 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38272052 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.0253092 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.2733957 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686891 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70545076 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08732196 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08419434 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39383436 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13136325 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67731215 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68255648 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.5333235 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.5408124 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002123 0.006578 0.001945 2 C -0.002609 0.006098 -0.001712 3 C -0.003856 -0.008340 -0.020216 4 C -0.003591 -0.007982 0.020003 5 C 0.004769 -0.008967 0.008323 6 C 0.004797 -0.009036 -0.008350 7 H 0.001995 -0.002366 0.005996 8 H 0.006539 0.000002 0.002695 9 H 0.002017 -0.002304 -0.006024 10 H 0.006722 0.000091 -0.002655 11 H -0.003982 -0.002458 0.003936 12 H -0.003969 -0.002443 -0.003951 13 H 0.000013 0.008687 0.002936 14 H -0.003362 0.006860 0.001950 15 H 0.000002 0.008702 -0.002930 16 H -0.003363 0.006876 -0.001945 Energy gradients norm: 0.044455 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 12 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.436762 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87405384 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87405384 0. 2.44042039 1.38278118 3.02458519 2.27275486 3.95633326 2.70489381 1.08782328 1.08384784 3.39364823 2.13166933 3.6765641 3.68190138 2.53275399 2.54037778] [1.38306183 2.44042039 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38278118 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02458519 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27275486 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95633326 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70489381 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08782328 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08384784 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39364823 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13166933 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.6765641 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68190138 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53275399 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54037778 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002126 0.006497 0.001934 2 C -0.002077 0.006264 -0.000739 3 C -0.003832 -0.008319 -0.020159 4 C -0.003615 -0.008031 0.019750 5 C 0.004749 -0.008902 0.008214 6 C 0.004749 -0.008902 -0.008230 7 H 0.001995 -0.002365 0.005995 8 H 0.006538 0.000009 0.002693 9 H 0.001928 -0.002353 -0.006608 10 H 0.006369 -0.000036 -0.002855 11 H -0.003988 -0.002450 0.003923 12 H -0.004004 -0.002469 -0.003915 13 H 0.000016 0.008676 0.002934 14 H -0.003358 0.006850 0.001948 15 H 0.000017 0.008679 -0.002936 16 H -0.003361 0.006852 -0.001950 Energy gradients norm: 0.044216 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 13 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437821 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.8751122 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.8751122 0. 2.44134866 1.38334263 3.02533052 2.27310143 3.9573911 2.70587415 1.08677165 1.08420773 3.39447475 2.13178054 3.67733351 3.68266971 2.53283818 2.54046167] [1.38306183 2.44134866 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38334263 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02533052 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27310143 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.9573911 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70587415 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08677165 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08420773 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39447475 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13178054 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67733351 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68266971 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53283818 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54046167 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002146 0.006477 0.001936 2 C -0.002196 0.006710 -0.003133 3 C -0.003795 -0.008280 -0.020026 4 C -0.004013 -0.008568 0.020435 5 C 0.004754 -0.008921 0.008228 6 C 0.004754 -0.008920 -0.008212 7 H 0.001994 -0.002370 0.005995 8 H 0.006533 0.000011 0.002692 9 H 0.002061 -0.002381 -0.005380 10 H 0.006702 0.000056 -0.002530 11 H -0.003989 -0.002446 0.003944 12 H -0.003973 -0.002427 -0.003952 13 H 0.000015 0.008679 0.002938 14 H -0.003359 0.006853 0.001951 15 H 0.000015 0.008676 -0.002936 16 H -0.003356 0.006851 -0.001950 Energy gradients norm: 0.044642 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 14 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275429 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38277089 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44071967 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38277089 2.44071967 0. 1.4071806 2.90065842 3.219343 2.14456872 2.14834104 3.41830758 2.76097894 1.08946603 2.1451272 3.54629242 2.97725852 4.00677116 3.51317323] [2.44088451 1.38306183 1.4071806 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065842 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.219343 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14456872 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.14834104 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41830758 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76097894 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08946603 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.1451272 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54629242 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97725852 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00677116 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51317323 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002476 0.006264 0.001785 2 C -0.002114 0.006532 -0.001902 3 C 0.000125 -0.007800 -0.020145 4 C -0.003999 -0.008341 0.020155 5 C 0.004173 -0.008939 0.008255 6 C 0.002242 -0.008930 -0.008253 7 H 0.001999 -0.002360 0.006002 8 H 0.006524 -0.000026 0.002667 9 H 0.001997 -0.002382 -0.005995 10 H 0.006536 0.000009 -0.002694 11 H -0.004334 -0.002652 0.004103 12 H -0.003983 -0.002447 -0.003978 13 H 0.000014 0.008682 0.002935 14 H -0.003360 0.006857 0.001950 15 H 0.000015 0.008680 -0.002936 16 H -0.003360 0.006854 -0.001950 Energy gradients norm: 0.044039 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 15 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.276487 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38335291 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44104946 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38335291 2.44104946 0. 1.4071806 2.90065842 3.219343 2.14488893 2.14918881 3.41850847 2.76163865 1.08870862 2.14474262 3.54652719 2.9769278 4.00697895 3.51289296] [2.44088451 1.38306183 1.4071806 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065842 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.219343 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14488893 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.14918881 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41850847 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76163865 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08870862 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14474262 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54652719 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.9769278 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00697895 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51289296 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001795 0.006711 0.002084 2 C -0.002157 0.006444 -0.001967 3 C -0.001535 -0.008799 -0.020038 4 C -0.003629 -0.008259 0.020029 5 C 0.004149 -0.008883 0.008187 6 C 0.002225 -0.008893 -0.008189 7 H 0.001989 -0.002374 0.005988 8 H 0.006547 0.000046 0.002718 9 H 0.001992 -0.002353 -0.005995 10 H 0.006534 0.000011 -0.002692 11 H -0.003643 -0.002244 0.003763 12 H -0.003994 -0.002449 -0.003889 13 H 0.000017 0.008673 0.002936 14 H -0.003358 0.006846 0.001950 15 H 0.000017 0.008674 -0.002936 16 H -0.003358 0.006848 -0.001950 Energy gradients norm: 0.043966 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 16 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449246 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38272052 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44069113 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38272052 2.44069113 0. 1.4071806 2.9001292 3.21886617 2.14449633 2.14846119 3.41826216 2.76107243 1.08936173 2.14507422 3.54589993 2.97659943 4.00642377 3.5126147 ] [2.44088451 1.38306183 1.4071806 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.9001292 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21886617 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14449633 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.14846119 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41826216 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76107243 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08936173 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14507422 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54589993 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97659943 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00642377 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.5126147 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002406 0.006183 0.001718 2 C -0.002124 0.006515 -0.001902 3 C -0.003325 -0.007554 -0.020040 4 C -0.003849 -0.008452 0.020123 5 C 0.004761 -0.008967 0.008263 6 C 0.004760 -0.008934 -0.008250 7 H 0.001996 -0.002367 0.006000 8 H 0.006537 -0.000011 0.002689 9 H 0.001984 -0.002364 -0.005990 10 H 0.006539 0.000003 -0.002695 11 H -0.004198 -0.002677 0.004051 12 H -0.003986 -0.002441 -0.003966 13 H 0.000015 0.008678 0.002936 14 H -0.003360 0.006855 0.001950 15 H 0.000015 0.008680 -0.002936 16 H -0.003360 0.006854 -0.001950 Energy gradients norm: 0.044296 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 17 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.450304 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38340326 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44107799 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38340326 2.44107799 0. 1.4071806 2.90118755 3.21981976 2.14496131 2.1490687 3.41855389 2.76154518 1.08881299 2.14479561 3.54691962 2.97758681 4.00732628 3.51345145] [2.44088451 1.38306183 1.4071806 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90118755 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21981976 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14496131 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1490687 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41855389 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76154518 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08881299 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14479561 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54691962 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97758681 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00732628 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51345145 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231103 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001866 0.006791 0.002151 2 C -0.002148 0.006460 -0.001967 3 C -0.004302 -0.009045 -0.020144 4 C -0.003779 -0.008147 0.020062 5 C 0.004742 -0.008856 0.008180 6 C 0.004743 -0.008888 -0.008192 7 H 0.001992 -0.002367 0.005990 8 H 0.006534 0.000031 0.002696 9 H 0.002005 -0.002370 -0.006001 10 H 0.006532 0.000017 -0.002691 11 H -0.003779 -0.002219 0.003816 12 H -0.003991 -0.002455 -0.003901 13 H 0.000016 0.008677 0.002936 14 H -0.003357 0.006847 0.001950 15 H 0.000017 0.008675 -0.002935 16 H -0.003358 0.006849 -0.001950 Energy gradients norm: 0.044539 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 18 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.704119 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38278118 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44134866 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38278118 2.44134866 0. 1.40770968 2.90066036 3.21957256 2.14428119 2.14867505 3.41890665 2.76164843 1.08883971 2.14540778 3.54633039 2.97699854 4.00713118 3.51332524] [2.44088451 1.38306183 1.40770968 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90066036 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21957256 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14428119 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.14867505 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41890665 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76164843 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08883971 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14540778 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54633039 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97699854 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00713118 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51332524 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231117 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002274 0.006397 0.001592 2 C -0.002106 0.006611 -0.002001 3 C -0.003881 -0.008235 -0.018868 4 C -0.003864 -0.008343 0.019525 5 C 0.004776 -0.008981 0.008295 6 C 0.004771 -0.008969 -0.008295 7 H 0.001958 -0.002411 0.005973 8 H 0.006562 0.000011 0.002713 9 H 0.001998 -0.002364 -0.005994 10 H 0.006539 -0.000004 -0.002695 11 H -0.003807 -0.002342 0.003711 12 H -0.003977 -0.002453 -0.003954 13 H 0.000014 0.008684 0.002935 14 H -0.003362 0.006858 0.001949 15 H 0.000014 0.008684 -0.002935 16 H -0.003361 0.006857 -0.001949 Energy gradients norm: 0.043640 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 19 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703061 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38334263 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44042039 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38334263 2.44042039 0. 1.40665132 2.90065649 3.21911343 2.14517638 2.14885487 3.41790933 2.76096916 1.08933502 2.14446195 3.54648922 2.97718778 4.00661891 3.51274093] [2.44088451 1.38306183 1.40665132 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065649 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21911343 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14517638 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.14885487 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41790933 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76096916 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08933502 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14446195 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54648922 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97718778 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00661891 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51274093 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231096 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001999 0.006577 0.002277 2 C -0.002167 0.006363 -0.001869 3 C -0.003747 -0.008364 -0.021319 4 C -0.003764 -0.008257 0.020662 5 C 0.004727 -0.008842 0.008147 6 C 0.004732 -0.008853 -0.008147 7 H 0.002030 -0.002323 0.006017 8 H 0.006509 0.000009 0.002673 9 H 0.001991 -0.002370 -0.005996 10 H 0.006532 0.000024 -0.002690 11 H -0.004170 -0.002554 0.004157 12 H -0.003999 -0.002443 -0.003913 13 H 0.000018 0.008671 0.002937 14 H -0.003355 0.006844 0.001951 15 H 0.000018 0.008671 -0.002936 16 H -0.003357 0.006846 -0.001951 Energy gradients norm: 0.045205 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 20 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275429 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44071967 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38277089 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071806 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44071967 1.38277089 1.4071806 0. 3.219343 2.90065842 3.41830758 2.76097894 2.14456872 2.14834104 2.1451272 1.08946603 4.00677116 3.51317323 3.54629242 2.97725852] [2.27292809 3.02495783 2.90065838 3.219343 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065842 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41830758 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76097894 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14456872 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.14834104 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.1451272 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08946603 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00677116 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51317323 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54629242 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97725852 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002114 0.006532 0.001902 2 C -0.002476 0.006264 -0.001785 3 C -0.003999 -0.008341 -0.020155 4 C 0.000125 -0.007800 0.020145 5 C 0.002242 -0.008930 0.008253 6 C 0.004173 -0.008939 -0.008255 7 H 0.001997 -0.002382 0.005995 8 H 0.006536 0.000009 0.002694 9 H 0.001999 -0.002360 -0.006002 10 H 0.006524 -0.000026 -0.002667 11 H -0.003983 -0.002447 0.003978 12 H -0.004334 -0.002652 -0.004103 13 H 0.000015 0.008680 0.002936 14 H -0.003360 0.006854 0.001950 15 H 0.000014 0.008682 -0.002935 16 H -0.003360 0.006857 -0.001950 Energy gradients norm: 0.044039 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 21 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.276487 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44104946 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38335291 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071806 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44104946 1.38335291 1.4071806 0. 3.219343 2.90065842 3.41850847 2.76163865 2.14488893 2.14918881 2.14474262 1.08870862 4.00697895 3.51289296 3.54652719 2.9769278 ] [2.27292809 3.02495783 2.90065838 3.219343 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065842 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41850847 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76163865 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14488893 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.14918881 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14474262 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08870862 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00697895 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51289296 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54652719 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.9769278 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002157 0.006444 0.001967 2 C -0.001795 0.006711 -0.002084 3 C -0.003629 -0.008259 -0.020029 4 C -0.001535 -0.008799 0.020038 5 C 0.002225 -0.008893 0.008189 6 C 0.004149 -0.008883 -0.008187 7 H 0.001992 -0.002353 0.005995 8 H 0.006534 0.000011 0.002692 9 H 0.001989 -0.002374 -0.005988 10 H 0.006547 0.000046 -0.002718 11 H -0.003994 -0.002449 0.003889 12 H -0.003643 -0.002244 -0.003763 13 H 0.000017 0.008674 0.002936 14 H -0.003358 0.006848 0.001950 15 H 0.000017 0.008673 -0.002936 16 H -0.003358 0.006846 -0.001950 Energy gradients norm: 0.043966 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 22 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449246 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44069113 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38272052 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071806 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44069113 1.38272052 1.4071806 0. 3.21886617 2.9001292 3.41826216 2.76107243 2.14449633 2.14846119 2.14507422 1.08936173 4.00642377 3.5126147 3.54589993 2.97659943] [2.27292809 3.02495783 2.90065838 3.21886617 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.9001292 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41826216 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76107243 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14449633 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.14846119 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14507422 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08936173 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00642377 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.5126147 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54589993 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97659943 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002124 0.006515 0.001902 2 C -0.002406 0.006183 -0.001718 3 C -0.003849 -0.008452 -0.020123 4 C -0.003325 -0.007554 0.020040 5 C 0.004760 -0.008934 0.008250 6 C 0.004761 -0.008967 -0.008263 7 H 0.001984 -0.002364 0.005990 8 H 0.006539 0.000003 0.002695 9 H 0.001996 -0.002367 -0.006000 10 H 0.006537 -0.000011 -0.002689 11 H -0.003986 -0.002441 0.003966 12 H -0.004198 -0.002677 -0.004051 13 H 0.000015 0.008679 0.002936 14 H -0.003360 0.006854 0.001950 15 H 0.000015 0.008678 -0.002936 16 H -0.003360 0.006855 -0.001950 Energy gradients norm: 0.044296 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 23 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.450304 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44107799 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38340326 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071806 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44107799 1.38340326 1.4071806 0. 3.21981976 2.90118755 3.41855389 2.76154518 2.14496131 2.1490687 2.14479561 1.08881299 4.00732628 3.51345145 3.54691962 2.97758681] [2.27292809 3.02495783 2.90065838 3.21981976 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90118755 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41855389 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76154518 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14496131 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1490687 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14479561 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08881299 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00732628 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51345145 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54691962 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97758681 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231103 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002148 0.006460 0.001967 2 C -0.001866 0.006791 -0.002151 3 C -0.003779 -0.008147 -0.020062 4 C -0.004302 -0.009045 0.020144 5 C 0.004743 -0.008888 0.008192 6 C 0.004742 -0.008856 -0.008180 7 H 0.002005 -0.002370 0.006001 8 H 0.006532 0.000017 0.002691 9 H 0.001992 -0.002367 -0.005990 10 H 0.006534 0.000031 -0.002696 11 H -0.003991 -0.002455 0.003901 12 H -0.003779 -0.002219 -0.003816 13 H 0.000017 0.008675 0.002935 14 H -0.003358 0.006849 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003357 0.006847 -0.001950 Energy gradients norm: 0.044539 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 24 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703061 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44042039 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38334263 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.40665132 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44042039 1.38334263 1.40665132 0. 3.21911343 2.90065649 3.41790933 2.76096916 2.14517638 2.14885487 2.14446195 1.08933502 4.00661891 3.51274093 3.54648922 2.97718778] [2.27292809 3.02495783 2.90065838 3.21911343 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065649 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41790933 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76096916 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14517638 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.14885487 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14446195 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08933502 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00661891 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51274093 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54648922 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97718778 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231096 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002167 0.006363 0.001869 2 C -0.001999 0.006577 -0.002277 3 C -0.003764 -0.008257 -0.020662 4 C -0.003747 -0.008364 0.021319 5 C 0.004732 -0.008853 0.008147 6 C 0.004727 -0.008842 -0.008147 7 H 0.001991 -0.002370 0.005996 8 H 0.006532 0.000024 0.002690 9 H 0.002030 -0.002323 -0.006017 10 H 0.006509 0.000009 -0.002673 11 H -0.003999 -0.002443 0.003913 12 H -0.004170 -0.002554 -0.004157 13 H 0.000018 0.008671 0.002936 14 H -0.003357 0.006846 0.001951 15 H 0.000018 0.008671 -0.002937 16 H -0.003355 0.006844 -0.001951 Energy gradients norm: 0.045205 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 25 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.704119 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44134866 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38278118 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.40770968 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44134866 1.38278118 1.40770968 0. 3.21957256 2.90066036 3.41890665 2.76164843 2.14428119 2.14867505 2.14540778 1.08883971 4.00713118 3.51332524 3.54633039 2.97699854] [2.27292809 3.02495783 2.90065838 3.21957256 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90066036 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41890665 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76164843 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14428119 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.14867505 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14540778 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08883971 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00713118 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51332524 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54633039 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97699854 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231117 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002106 0.006611 0.002001 2 C -0.002274 0.006397 -0.001592 3 C -0.003864 -0.008343 -0.019525 4 C -0.003881 -0.008235 0.018868 5 C 0.004771 -0.008969 0.008295 6 C 0.004776 -0.008981 -0.008295 7 H 0.001998 -0.002364 0.005994 8 H 0.006539 -0.000004 0.002695 9 H 0.001958 -0.002412 -0.005973 10 H 0.006562 0.000011 -0.002713 11 H -0.003977 -0.002453 0.003954 12 H -0.003807 -0.002342 -0.003711 13 H 0.000014 0.008684 0.002935 14 H -0.003361 0.006857 0.001949 15 H 0.000014 0.008684 -0.002935 16 H -0.003362 0.006858 -0.001949 Energy gradients norm: 0.043640 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 26 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275429 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27275107 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02482482 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065842 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.219343 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27275107 3.02482482 2.90065842 3.219343 0. 1.3859986 2.75408074 2.4251925 3.81627482 2.97387304 3.58989297 4.0311991 1.08588914 1.08460522 2.14588592 2.14530369] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859986 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75408074 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.4251925 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81627482 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97387304 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58989297 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.0311991 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08588914 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08460522 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14588592 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14530369 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002157 0.006442 0.001944 2 C -0.002137 0.006468 -0.001932 3 C -0.003211 -0.008292 -0.020070 4 C -0.001289 -0.008294 0.020072 5 C 0.002714 -0.008597 0.008137 6 C 0.004563 -0.008910 -0.008189 7 H 0.001993 -0.002369 0.005996 8 H 0.006526 0.000030 0.002686 9 H 0.001994 -0.002367 -0.005995 10 H 0.006533 0.000013 -0.002692 11 H -0.003990 -0.002447 0.003934 12 H -0.003989 -0.002447 -0.003933 13 H -0.000362 0.008466 0.002759 14 H -0.003855 0.006776 0.002172 15 H 0.000021 0.008677 -0.002889 16 H -0.003353 0.006851 -0.002000 Energy gradients norm: 0.043889 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 27 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.276487 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27310522 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02509093 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065842 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.219343 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27310522 3.02509093 2.90065842 3.219343 0. 1.3859986 2.75433008 2.42594353 3.81645477 2.97448553 3.58966318 4.03099447 1.0866556 1.08369706 2.14627387 2.14484469] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859986 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75433008 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42594353 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81645477 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97448553 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58966318 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03099447 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.0866556 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08369706 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14627387 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14484469 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002114 0.006533 0.001926 2 C -0.002134 0.006507 -0.001937 3 C -0.003235 -0.008307 -0.020115 4 C -0.001303 -0.008306 0.020113 5 C 0.000571 -0.009225 0.008307 6 C 0.004941 -0.008913 -0.008254 7 H 0.001996 -0.002365 0.005995 8 H 0.006545 -0.000010 0.002699 9 H 0.001995 -0.002368 -0.005995 10 H 0.006537 0.000007 -0.002694 11 H -0.003987 -0.002449 0.003933 12 H -0.003988 -0.002449 -0.003934 13 H 0.000393 0.008888 0.003112 14 H -0.002862 0.006927 0.001726 15 H 0.000011 0.008678 -0.002982 16 H -0.003365 0.006852 -0.001900 Energy gradients norm: 0.044127 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 28 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.451393 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.2733957 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.0253092 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90118755 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21981976 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.2733957 3.0253092 2.90118755 3.21981976 0. 1.3859986 2.75458166 2.42593175 3.81663634 2.97447593 3.59028887 4.03155167 1.08602094 1.08421136 2.14595261 2.14510459] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859986 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75458166 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42593175 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81663634 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97447593 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.59028887 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03155167 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08602094 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08421136 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14595261 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14510459 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231112 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002144 0.006613 0.001912 2 C -0.002134 0.006542 -0.001939 3 C -0.003839 -0.008354 -0.020163 4 C -0.003829 -0.008324 0.020150 5 C 0.005063 -0.008672 0.008455 6 C 0.004750 -0.009021 -0.008311 7 H 0.001995 -0.002369 0.005993 8 H 0.006548 -0.000013 0.002701 9 H 0.001995 -0.002369 -0.005996 10 H 0.006540 0.000006 -0.002694 11 H -0.003986 -0.002452 0.003933 12 H -0.003986 -0.002449 -0.003933 13 H -0.000191 0.008517 0.002803 14 H -0.003438 0.006807 0.001966 15 H 0.000016 0.008682 -0.002914 16 H -0.003360 0.006856 -0.001964 Energy gradients norm: 0.044541 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 29 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450335 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27246051 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02460651 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.9001292 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21886617 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27246051 3.02460651 2.9001292 3.21886617 0. 1.3859986 2.75382912 2.42520429 3.81609324 2.97388265 3.58926721 4.03064186 1.08652388 1.08409111 2.14620719 2.14504382] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859986 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75382912 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42520429 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81609324 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97388265 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58926721 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03064186 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08652388 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08409111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14620719 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14504382 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231102 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002128 0.006362 0.001958 2 C -0.002138 0.006433 -0.001931 3 C -0.003788 -0.008245 -0.020022 4 C -0.003799 -0.008276 0.020035 5 C 0.004440 -0.009150 0.007987 6 C 0.004753 -0.008801 -0.008131 7 H 0.001993 -0.002365 0.005997 8 H 0.006523 0.000033 0.002684 9 H 0.001993 -0.002366 -0.005995 10 H 0.006531 0.000014 -0.002691 11 H -0.003990 -0.002444 0.003934 12 H -0.003990 -0.002447 -0.003935 13 H 0.000222 0.008838 0.003068 14 H -0.003280 0.006895 0.001933 15 H 0.000015 0.008673 -0.002957 16 H -0.003358 0.006847 -0.001935 Energy gradients norm: 0.044276 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 30 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.693528 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27275486 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02533052 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065649 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21957256 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27275486 3.02533052 2.90065649 3.21957256 0. 1.38652768 2.75385481 2.42548608 3.81680997 2.97449273 3.58970138 4.03134703 1.08600798 1.08388621 2.14655546 2.14555 ] [3.02495783 2.27292809 3.21934296 2.90065838 1.38652768 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75385481 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42548608 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81680997 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97449273 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58970138 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03134703 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08600798 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08388621 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14655546 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14555 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231103 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002131 0.006358 0.001926 2 C -0.002138 0.006385 -0.001942 3 C -0.003781 -0.008259 -0.020018 4 C -0.003782 -0.008270 0.020018 5 C 0.004666 -0.008676 0.009431 6 C 0.004720 -0.008822 -0.008925 7 H 0.001989 -0.002361 0.005994 8 H 0.006527 0.000023 0.002689 9 H 0.001995 -0.002370 -0.005996 10 H 0.006528 0.000019 -0.002691 11 H -0.003991 -0.002443 0.003934 12 H -0.003991 -0.002443 -0.003933 13 H -0.000159 0.008522 0.002716 14 H -0.003121 0.006847 0.001729 15 H 0.000015 0.008656 -0.002958 16 H -0.003345 0.006834 -0.001973 Energy gradients norm: 0.044506 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 31 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692470 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27310143 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02458519 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90066036 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21911343 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27310143 3.02458519 2.90066036 3.21911343 0. 1.38546932 2.75455598 2.42565 3.81591958 2.97386584 3.58985478 4.03084654 1.08653684 1.08441621 2.14560425 2.1445983 ] [3.02495783 2.27292809 3.21934296 2.90065838 1.38546932 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75455598 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42565 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81591958 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97386584 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58985478 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03084654 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08653684 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08441621 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14560425 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.1445983 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002141 0.006617 0.001944 2 C -0.002134 0.006590 -0.001928 3 C -0.003846 -0.008340 -0.020166 4 C -0.003846 -0.008330 0.020167 5 C 0.004836 -0.009146 0.007008 6 C 0.004782 -0.009000 -0.007515 7 H 0.001999 -0.002374 0.005997 8 H 0.006544 -0.000003 0.002696 9 H 0.001994 -0.002364 -0.005994 10 H 0.006543 0.000002 -0.002695 11 H -0.003985 -0.002453 0.003934 12 H -0.003986 -0.002453 -0.003934 13 H 0.000191 0.008832 0.003155 14 H -0.003596 0.006855 0.002171 15 H 0.000017 0.008699 -0.002913 16 H -0.003372 0.006868 -0.001926 Energy gradients norm: 0.044354 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 32 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275429 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02482482 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27275107 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.219343 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065842 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859986 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02482482 2.27275107 3.219343 2.90065842 1.3859986 0. 3.81627482 2.97387304 2.75408074 2.4251925 4.0311991 3.58989297 2.14588592 2.14530369 1.08588914 1.08460522] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81627482 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97387304 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75408074 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.4251925 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.0311991 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58989297 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14588592 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14530369 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08588914 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08460522 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002137 0.006468 0.001932 2 C -0.002157 0.006442 -0.001944 3 C -0.001289 -0.008294 -0.020072 4 C -0.003211 -0.008292 0.020070 5 C 0.004563 -0.008910 0.008189 6 C 0.002714 -0.008597 -0.008137 7 H 0.001994 -0.002367 0.005995 8 H 0.006533 0.000013 0.002692 9 H 0.001993 -0.002369 -0.005996 10 H 0.006526 0.000030 -0.002686 11 H -0.003989 -0.002447 0.003933 12 H -0.003990 -0.002447 -0.003934 13 H 0.000021 0.008677 0.002889 14 H -0.003353 0.006851 0.002000 15 H -0.000362 0.008466 -0.002759 16 H -0.003855 0.006776 -0.002172 Energy gradients norm: 0.043889 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 33 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.276487 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02509093 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27310522 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.219343 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065842 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859986 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02509093 2.27310522 3.219343 2.90065842 1.3859986 0. 3.81645477 2.97448553 2.75433008 2.42594353 4.03099447 3.58966318 2.14627387 2.14484469 1.0866556 1.08369706] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81645477 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97448553 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75433008 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42594353 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03099447 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58966318 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14627387 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14484469 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.0866556 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08369706 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002134 0.006507 0.001937 2 C -0.002114 0.006533 -0.001926 3 C -0.001303 -0.008306 -0.020113 4 C -0.003235 -0.008307 0.020115 5 C 0.004941 -0.008913 0.008254 6 C 0.000571 -0.009225 -0.008307 7 H 0.001995 -0.002368 0.005995 8 H 0.006537 0.000007 0.002694 9 H 0.001996 -0.002365 -0.005995 10 H 0.006545 -0.000010 -0.002699 11 H -0.003988 -0.002449 0.003934 12 H -0.003987 -0.002449 -0.003933 13 H 0.000011 0.008678 0.002982 14 H -0.003365 0.006852 0.001900 15 H 0.000393 0.008888 -0.003112 16 H -0.002862 0.006927 -0.001726 Energy gradients norm: 0.044127 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 34 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.451393 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.0253092 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.2733957 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21981976 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90118755 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859986 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.0253092 2.2733957 3.21981976 2.90118755 1.3859986 0. 3.81663634 2.97447593 2.75458166 2.42593175 4.03155167 3.59028887 2.14595261 2.14510459 1.08602094 1.08421136] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81663634 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97447593 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75458166 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42593175 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03155167 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.59028887 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14595261 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14510459 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08602094 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08421136 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231112 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002134 0.006542 0.001939 2 C -0.002144 0.006613 -0.001912 3 C -0.003829 -0.008324 -0.020150 4 C -0.003839 -0.008354 0.020163 5 C 0.004750 -0.009021 0.008311 6 C 0.005063 -0.008672 -0.008455 7 H 0.001995 -0.002369 0.005996 8 H 0.006540 0.000006 0.002694 9 H 0.001995 -0.002369 -0.005993 10 H 0.006548 -0.000013 -0.002701 11 H -0.003986 -0.002449 0.003933 12 H -0.003986 -0.002452 -0.003933 13 H 0.000016 0.008682 0.002914 14 H -0.003360 0.006856 0.001964 15 H -0.000191 0.008517 -0.002803 16 H -0.003438 0.006807 -0.001966 Energy gradients norm: 0.044541 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 35 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450335 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02460651 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27246051 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21886617 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.9001292 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859986 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02460651 2.27246051 3.21886617 2.9001292 1.3859986 0. 3.81609324 2.97388265 2.75382912 2.42520429 4.03064186 3.58926721 2.14620719 2.14504382 1.08652388 1.08409111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81609324 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97388265 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75382912 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42520429 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03064186 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58926721 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14620719 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14504382 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08652388 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08409111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231102 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002138 0.006433 0.001931 2 C -0.002128 0.006362 -0.001958 3 C -0.003799 -0.008276 -0.020035 4 C -0.003788 -0.008245 0.020022 5 C 0.004753 -0.008801 0.008131 6 C 0.004440 -0.009150 -0.007987 7 H 0.001993 -0.002366 0.005995 8 H 0.006531 0.000014 0.002691 9 H 0.001993 -0.002365 -0.005997 10 H 0.006523 0.000033 -0.002684 11 H -0.003990 -0.002447 0.003935 12 H -0.003990 -0.002444 -0.003934 13 H 0.000015 0.008673 0.002957 14 H -0.003358 0.006847 0.001935 15 H 0.000222 0.008838 -0.003068 16 H -0.003280 0.006895 -0.001933 Energy gradients norm: 0.044276 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 36 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692470 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02458519 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27310143 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21911343 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90066036 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.38546932 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02458519 2.27310143 3.21911343 2.90066036 1.38546932 0. 3.81591958 2.97386584 2.75455598 2.42565 4.03084654 3.58985478 2.14560425 2.1445983 1.08653684 1.08441621] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81591958 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97386584 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75455598 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42565 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03084654 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58985478 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14560425 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.1445983 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08653684 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08441621 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002134 0.006590 0.001928 2 C -0.002141 0.006617 -0.001944 3 C -0.003846 -0.008330 -0.020167 4 C -0.003846 -0.008340 0.020166 5 C 0.004782 -0.009000 0.007515 6 C 0.004836 -0.009146 -0.007008 7 H 0.001994 -0.002364 0.005994 8 H 0.006543 0.000002 0.002695 9 H 0.001999 -0.002374 -0.005997 10 H 0.006544 -0.000003 -0.002696 11 H -0.003986 -0.002453 0.003934 12 H -0.003985 -0.002453 -0.003934 13 H 0.000017 0.008699 0.002913 14 H -0.003372 0.006868 0.001926 15 H 0.000191 0.008832 -0.003155 16 H -0.003596 0.006855 -0.002171 Energy gradients norm: 0.044354 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 37 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.693528 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02533052 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27275486 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21957256 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065649 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.38652768 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02533052 2.27275486 3.21957256 2.90065649 1.38652768 0. 3.81680997 2.97449273 2.75385481 2.42548608 4.03134703 3.58970138 2.14655546 2.14555 1.08600798 1.08388621] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81680997 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97449273 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75385481 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42548608 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03134703 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58970138 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14655546 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14555 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08600798 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08388621 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231103 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002138 0.006385 0.001942 2 C -0.002131 0.006358 -0.001926 3 C -0.003782 -0.008270 -0.020018 4 C -0.003781 -0.008259 0.020018 5 C 0.004720 -0.008822 0.008925 6 C 0.004666 -0.008676 -0.009431 7 H 0.001995 -0.002370 0.005996 8 H 0.006528 0.000019 0.002691 9 H 0.001989 -0.002361 -0.005994 10 H 0.006527 0.000023 -0.002689 11 H -0.003991 -0.002443 0.003933 12 H -0.003991 -0.002443 -0.003934 13 H 0.000015 0.008656 0.002958 14 H -0.003345 0.006834 0.001973 15 H -0.000159 0.008522 -0.002716 16 H -0.003121 0.006847 -0.001729 Energy gradients norm: 0.044506 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 38 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.373454 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08724323 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95684728 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14488893 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41850847 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75433008 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81645477 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08724323 3.95684728 2.14488893 3.41850847 2.75433008 3.81645477 0. 1.82568769 5.03535383 3.7543898 2.45231395 4.2699563 2.79025298 2.73975093 4.49789145 4.46685553] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.82568769 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.03535383 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7543898 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45231395 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.2699563 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79025298 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73975093 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49789145 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46685553 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002233 0.006465 0.002001 2 C -0.002136 0.006486 -0.001934 3 C -0.003802 -0.008314 -0.020129 4 C -0.003818 -0.008294 0.020089 5 C 0.004749 -0.008909 0.008216 6 C 0.004751 -0.008912 -0.008222 7 H 0.002085 -0.002344 0.005928 8 H 0.006537 0.000013 0.002740 9 H 0.001994 -0.002366 -0.005995 10 H 0.006536 0.000010 -0.002693 11 H -0.003990 -0.002444 0.003934 12 H -0.003988 -0.002448 -0.003935 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044421 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 39 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372396 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08735195 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95687715 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14456872 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41830758 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75408074 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81627482 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08735195 3.95687715 2.14456872 3.41830758 2.75408074 3.81627482 0. 1.82630922 5.03535383 3.75469207 2.45169746 4.26960227 2.79030524 2.73914083 4.49792387 4.46648135] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.82630922 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.03535383 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.75469207 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45169746 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26960227 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79030524 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73914083 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49792387 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46648135 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002039 0.006509 0.001868 2 C -0.002136 0.006489 -0.001935 3 C -0.003826 -0.008285 -0.020056 4 C -0.003809 -0.008305 0.020096 5 C 0.004753 -0.008914 0.008226 6 C 0.004751 -0.008911 -0.008220 7 H 0.001903 -0.002390 0.006062 8 H 0.006534 0.000007 0.002646 9 H 0.001994 -0.002368 -0.005995 10 H 0.006535 0.000010 -0.002692 11 H -0.003987 -0.002452 0.003934 12 H -0.003988 -0.002448 -0.003932 13 H 0.000016 0.008678 0.002935 14 H -0.003359 0.006852 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044390 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 40 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.506961 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08732196 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686891 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14496131 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41855389 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75382912 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81609324 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08732196 3.95686891 2.14496131 3.41855389 2.75382912 3.81609324 0. 1.82591411 5.03535383 3.7544999 2.45233093 4.26996605 2.78980977 2.73909138 4.49761652 4.46645102] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.82591411 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.03535383 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7544999 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45233093 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26996605 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.78980977 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73909138 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49761652 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46645102 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002154 0.006423 0.001921 2 C -0.002137 0.006487 -0.001933 3 C -0.003828 -0.008288 -0.020137 4 C -0.003807 -0.008308 0.020089 5 C 0.004750 -0.008916 0.008228 6 C 0.004751 -0.008910 -0.008218 7 H 0.002017 -0.002300 0.006028 8 H 0.006535 0.000011 0.002711 9 H 0.001995 -0.002368 -0.005995 10 H 0.006535 0.000011 -0.002692 11 H -0.003983 -0.002452 0.003935 12 H -0.003989 -0.002448 -0.003937 13 H 0.000015 0.008678 0.002935 14 H -0.003358 0.006852 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044419 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 41 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.508019 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08727323 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95685552 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14449633 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41826216 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75458166 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81663634 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08727323 3.95685552 2.14449633 3.41826216 2.75458166 3.81663634 0. 1.82608285 5.03535383 3.75458197 2.45168049 4.26959252 2.79074837 2.73980037 4.49819878 4.46688586] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.82608285 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.03535383 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.75458197 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45168049 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26959252 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79074837 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73980037 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49819878 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46688586 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002118 0.006552 0.001949 2 C -0.002135 0.006487 -0.001937 3 C -0.003800 -0.008311 -0.020048 4 C -0.003820 -0.008292 0.020096 5 C 0.004753 -0.008907 0.008214 6 C 0.004752 -0.008913 -0.008224 7 H 0.001971 -0.002434 0.005962 8 H 0.006536 0.000009 0.002674 9 H 0.001993 -0.002367 -0.005995 10 H 0.006536 0.000010 -0.002693 11 H -0.003993 -0.002444 0.003933 12 H -0.003988 -0.002448 -0.003930 13 H 0.000017 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044391 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 42 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.518206 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08782328 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.9573911 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14517638 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41890665 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75455598 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81680997 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08782328 3.9573911 2.14517638 3.41890665 2.75455598 3.81680997 0. 1.82641835 5.03588298 3.75504637 2.45228722 4.27024166 2.7905222 2.73969348 4.49834923 4.46711312] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.82641835 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.03588298 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.75504637 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45228722 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.27024166 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.7905222 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73969348 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49834923 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46711312 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002071 0.006459 0.001322 2 C -0.002137 0.006486 -0.001935 3 C -0.003808 -0.008305 -0.020114 4 C -0.003813 -0.008295 0.020094 5 C 0.004751 -0.008912 0.008220 6 C 0.004752 -0.008912 -0.008222 7 H 0.001927 -0.002334 0.006642 8 H 0.006532 0.000008 0.002679 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000010 -0.002693 11 H -0.003990 -0.002447 0.003935 12 H -0.003989 -0.002448 -0.003935 13 H 0.000017 0.008678 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002935 16 H -0.003359 0.006851 -0.001949 Energy gradients norm: 0.044472 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 43 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517148 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08677165 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95633326 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14428119 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41790933 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75385481 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81591958 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08677165 3.95633326 2.14428119 3.41790933 2.75385481 3.81591958 0. 1.82557851 5.03482462 3.75403543 2.45172421 4.26931686 2.79003599 2.73919829 4.49746604 4.46622372] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.82557851 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.03482462 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.75403543 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45172421 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26931686 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79003599 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73919829 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49746604 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46622372 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231110 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002201 0.006516 0.002550 2 C -0.002135 0.006489 -0.001935 3 C -0.003820 -0.008294 -0.020071 4 C -0.003815 -0.008305 0.020091 5 C 0.004751 -0.008911 0.008223 6 C 0.004751 -0.008910 -0.008220 7 H 0.002061 -0.002400 0.005346 8 H 0.006539 0.000013 0.002707 9 H 0.001994 -0.002367 -0.005996 10 H 0.006535 0.000010 -0.002693 11 H -0.003987 -0.002449 0.003932 12 H -0.003988 -0.002448 -0.003932 13 H 0.000015 0.008677 0.002935 14 H -0.003359 0.006852 0.001949 15 H 0.000016 0.008678 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044356 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 44 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445792 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08449664 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70557192 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.14918881 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76163865 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42594353 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97448553 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.82630922 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08449664 2.70557192 2.14918881 2.76163865 2.42594353 2.97448553 1.82630922 0. 3.75469207 2.13734883 3.08379065 3.83356363 2.38111797 3.07333485 3.30944881 3.83778065] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.75469207 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734883 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08379065 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.83356363 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38111797 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07333485 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30944881 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83778065 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002639 0.006300 0.002101 2 C -0.002135 0.006484 -0.001932 3 C -0.003825 -0.008290 -0.020066 4 C -0.003813 -0.008304 0.020089 5 C 0.004742 -0.008899 0.008212 6 C 0.004749 -0.008907 -0.008214 7 H 0.001995 -0.002368 0.005991 8 H 0.007054 0.000187 0.002511 9 H 0.001995 -0.002367 -0.005995 10 H 0.006535 0.000011 -0.002693 11 H -0.003987 -0.002456 0.003929 12 H -0.003989 -0.002448 -0.003933 13 H 0.000016 0.008677 0.002936 14 H -0.003358 0.006852 0.001950 15 H 0.000017 0.008678 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044459 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 45 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.444733 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08355875 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70519612 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.14834104 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76097894 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.4251925 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97387304 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.82568769 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08355875 2.70519612 2.14834104 2.76097894 2.4251925 2.97387304 1.82568769 0. 3.7543898 2.13734883 3.08293232 3.83287321 2.38070255 3.07242162 3.30914993 3.83704937] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7543898 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734883 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08293232 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.83287321 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38070255 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07242162 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30914993 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83704937 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001632 0.006675 0.001768 2 C -0.002137 0.006491 -0.001938 3 C -0.003803 -0.008309 -0.020119 4 C -0.003815 -0.008295 0.020096 5 C 0.004761 -0.008923 0.008230 6 C 0.004753 -0.008916 -0.008228 7 H 0.001993 -0.002367 0.005999 8 H 0.006016 -0.000167 0.002875 9 H 0.001993 -0.002367 -0.005995 10 H 0.006535 0.000009 -0.002692 11 H -0.003990 -0.002440 0.003938 12 H -0.003988 -0.002448 -0.003934 13 H 0.000015 0.008678 0.002936 14 H -0.003360 0.006851 0.001950 15 H 0.000015 0.008677 -0.002935 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044365 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 46 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.215835 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08419434 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70545076 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1490687 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76154518 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42520429 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97388265 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.82608285 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08419434 2.70545076 2.1490687 2.76154518 2.42520429 2.97388265 1.82608285 0. 3.75458197 2.13734883 3.08367009 3.83346665 2.38042493 3.07261236 3.30895021 3.8372021 ] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.75458197 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734883 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08367009 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.83346665 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38042493 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07261236 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30895021 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.8372021 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002295 0.006407 0.001981 2 C -0.002132 0.006494 -0.001936 3 C -0.003841 -0.008325 -0.020091 4 C -0.003824 -0.008302 0.020107 5 C 0.004771 -0.008934 0.008235 6 C 0.004754 -0.008916 -0.008229 7 H 0.001997 -0.002366 0.005993 8 H 0.006712 0.000137 0.002636 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000011 -0.002693 11 H -0.004001 -0.002445 0.003927 12 H -0.003988 -0.002450 -0.003933 13 H 0.000017 0.008676 0.002935 14 H -0.003358 0.006850 0.001950 15 H 0.000016 0.008678 -0.002936 16 H -0.003360 0.006852 -0.001950 Energy gradients norm: 0.044453 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 47 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216893 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08386123 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70531729 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.14846119 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76107243 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42593175 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97447593 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.82591411 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08386123 2.70531729 2.14846119 2.76107243 2.42593175 2.97447593 1.82591411 0. 3.7544999 2.13734883 3.08305291 3.8329702 2.38139551 3.07314416 3.30964851 3.83762794] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7544999 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734883 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08305291 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8329702 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38139551 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07314416 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30964851 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83762794 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001977 0.006568 0.001889 2 C -0.002140 0.006481 -0.001934 3 C -0.003787 -0.008274 -0.020094 4 C -0.003804 -0.008298 0.020078 5 C 0.004732 -0.008889 0.008208 6 C 0.004748 -0.008907 -0.008213 7 H 0.001991 -0.002368 0.005998 8 H 0.006359 -0.000116 0.002749 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002693 11 H -0.003976 -0.002451 0.003940 12 H -0.003989 -0.002447 -0.003934 13 H 0.000015 0.008679 0.002937 14 H -0.003359 0.006853 0.001949 15 H 0.000016 0.008677 -0.002936 16 H -0.003358 0.006851 -0.001950 Energy gradients norm: 0.044359 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 48 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.069204 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08384784 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70587415 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.14885487 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76164843 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42565 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97449273 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.82557851 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08384784 2.70587415 2.14885487 2.76164843 2.42565 2.97449273 1.82557851 0. 3.75504637 2.13787794 3.0833367 3.83353345 2.38087312 3.07284947 3.30966786 3.83773282] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.75504637 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13787794 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.0833367 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.83353345 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38087312 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07284947 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30966786 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83773282 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.001965 0.006525 0.001773 2 C -0.002139 0.006486 -0.001934 3 C -0.003838 -0.008301 -0.020073 4 C -0.003814 -0.008300 0.020090 5 C 0.004745 -0.008903 0.008218 6 C 0.004750 -0.008910 -0.008219 7 H 0.002041 -0.002349 0.005981 8 H 0.006353 -0.000046 0.002857 9 H 0.001995 -0.002368 -0.005995 10 H 0.006536 0.000010 -0.002697 11 H -0.003990 -0.002454 0.003933 12 H -0.003988 -0.002448 -0.003934 13 H 0.000016 0.008677 0.002936 14 H -0.003360 0.006852 0.001949 15 H 0.000016 0.008678 -0.002935 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044368 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 49 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068145 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08420773 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70489381 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.14867505 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76096916 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42548608 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97386584 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.82641835 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08420773 2.70489381 2.14867505 2.76096916 2.42548608 2.97386584 1.82641835 0. 3.75403543 2.13681958 3.08338634 3.83290339 2.38094742 3.07290707 3.30893086 3.83709721] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.75403543 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13681958 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08338634 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.83290339 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38094742 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07290707 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30893086 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83709721 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002306 0.006450 0.002097 2 C -0.002133 0.006489 -0.001936 3 C -0.003790 -0.008299 -0.020112 4 C -0.003814 -0.008299 0.020095 5 C 0.004758 -0.008919 0.008225 6 C 0.004753 -0.008913 -0.008223 7 H 0.001947 -0.002386 0.006009 8 H 0.006718 0.000066 0.002528 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002689 11 H -0.003987 -0.002442 0.003935 12 H -0.003989 -0.002448 -0.003933 13 H 0.000016 0.008678 0.002935 14 H -0.003358 0.006851 0.001950 15 H 0.000015 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044444 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 50 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.373454 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95684728 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08724323 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41850847 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14488893 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81645477 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75433008 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.03535383 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7543898 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95684728 1.08724323 3.41850847 2.14488893 3.81645477 2.75433008 5.03535383 3.7543898 0. 1.82568769 4.2699563 2.45231395 4.49789145 4.46685553 2.79025298 2.73975093] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.82568769 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.2699563 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45231395 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49789145 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46685553 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79025298 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73975093 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006486 0.001934 2 C -0.002233 0.006465 -0.002001 3 C -0.003818 -0.008294 -0.020089 4 C -0.003802 -0.008314 0.020129 5 C 0.004751 -0.008912 0.008222 6 C 0.004749 -0.008909 -0.008216 7 H 0.001994 -0.002366 0.005995 8 H 0.006536 0.000010 0.002693 9 H 0.002085 -0.002344 -0.005928 10 H 0.006537 0.000013 -0.002740 11 H -0.003988 -0.002448 0.003935 12 H -0.003990 -0.002444 -0.003934 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044421 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 51 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372396 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95687715 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08735195 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41830758 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14456872 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81627482 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75408074 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.03535383 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.75469207 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95687715 1.08735195 3.41830758 2.14456872 3.81627482 2.75408074 5.03535383 3.75469207 0. 1.82630922 4.26960227 2.45169746 4.49792387 4.46648135 2.79030524 2.73914083] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.82630922 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26960227 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45169746 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49792387 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46648135 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79030524 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73914083 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006489 0.001935 2 C -0.002039 0.006509 -0.001868 3 C -0.003809 -0.008305 -0.020096 4 C -0.003826 -0.008285 0.020056 5 C 0.004751 -0.008911 0.008220 6 C 0.004753 -0.008914 -0.008226 7 H 0.001994 -0.002368 0.005995 8 H 0.006535 0.000010 0.002692 9 H 0.001903 -0.002390 -0.006062 10 H 0.006534 0.000007 -0.002646 11 H -0.003988 -0.002448 0.003932 12 H -0.003987 -0.002452 -0.003934 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008678 -0.002935 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044390 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 52 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.506961 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686891 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08732196 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41855389 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14496131 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81609324 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75382912 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.03535383 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7544999 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686891 1.08732196 3.41855389 2.14496131 3.81609324 2.75382912 5.03535383 3.7544999 0. 1.82591411 4.26996605 2.45233093 4.49761652 4.46645102 2.78980977 2.73909138] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.82591411 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26996605 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45233093 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49761652 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46645102 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.78980977 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73909138 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002137 0.006487 0.001933 2 C -0.002154 0.006423 -0.001921 3 C -0.003807 -0.008308 -0.020089 4 C -0.003828 -0.008288 0.020137 5 C 0.004751 -0.008910 0.008218 6 C 0.004750 -0.008916 -0.008228 7 H 0.001995 -0.002368 0.005995 8 H 0.006535 0.000011 0.002692 9 H 0.002017 -0.002300 -0.006028 10 H 0.006535 0.000011 -0.002711 11 H -0.003989 -0.002448 0.003937 12 H -0.003983 -0.002452 -0.003935 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000015 0.008678 -0.002935 16 H -0.003358 0.006852 -0.001950 Energy gradients norm: 0.044419 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 53 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.508019 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95685552 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08727323 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41826216 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14449633 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81663634 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75458166 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.03535383 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.75458197 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95685552 1.08727323 3.41826216 2.14449633 3.81663634 2.75458166 5.03535383 3.75458197 0. 1.82608285 4.26959252 2.45168049 4.49819878 4.46688586 2.79074837 2.73980037] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.82608285 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26959252 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45168049 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49819878 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46688586 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79074837 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73980037 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006487 0.001937 2 C -0.002118 0.006552 -0.001949 3 C -0.003820 -0.008292 -0.020096 4 C -0.003800 -0.008311 0.020048 5 C 0.004752 -0.008913 0.008224 6 C 0.004753 -0.008907 -0.008214 7 H 0.001993 -0.002367 0.005995 8 H 0.006536 0.000010 0.002693 9 H 0.001971 -0.002434 -0.005962 10 H 0.006536 0.000009 -0.002674 11 H -0.003988 -0.002448 0.003930 12 H -0.003993 -0.002444 -0.003933 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006852 0.001950 15 H 0.000017 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044391 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 54 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517148 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95633326 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08677165 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41790933 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14428119 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81591958 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75385481 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.03482462 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.75403543 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95633326 1.08677165 3.41790933 2.14428119 3.81591958 2.75385481 5.03482462 3.75403543 0. 1.82557851 4.26931686 2.45172421 4.49746604 4.46622372 2.79003599 2.73919829] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.82557851 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26931686 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45172421 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49746604 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46622372 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79003599 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73919829 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231110 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006489 0.001935 2 C -0.002201 0.006516 -0.002550 3 C -0.003815 -0.008305 -0.020091 4 C -0.003820 -0.008294 0.020071 5 C 0.004751 -0.008910 0.008220 6 C 0.004751 -0.008911 -0.008223 7 H 0.001994 -0.002367 0.005996 8 H 0.006535 0.000010 0.002693 9 H 0.002061 -0.002400 -0.005346 10 H 0.006539 0.000013 -0.002707 11 H -0.003988 -0.002448 0.003932 12 H -0.003987 -0.002449 -0.003932 13 H 0.000016 0.008678 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000015 0.008677 -0.002935 16 H -0.003359 0.006852 -0.001949 Energy gradients norm: 0.044356 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 55 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.518206 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.9573911 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08782328 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41890665 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14517638 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81680997 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75455598 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.03588298 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.75504637 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.9573911 1.08782328 3.41890665 2.14517638 3.81680997 2.75455598 5.03588298 3.75504637 0. 1.82641835 4.27024166 2.45228722 4.49834923 4.46711312 2.7905222 2.73969348] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.82641835 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.27024166 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45228722 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49834923 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46711312 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.7905222 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73969348 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002137 0.006486 0.001935 2 C -0.002071 0.006459 -0.001322 3 C -0.003813 -0.008295 -0.020094 4 C -0.003808 -0.008305 0.020114 5 C 0.004752 -0.008912 0.008222 6 C 0.004751 -0.008912 -0.008220 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000010 0.002693 9 H 0.001927 -0.002334 -0.006642 10 H 0.006532 0.000008 -0.002679 11 H -0.003989 -0.002448 0.003935 12 H -0.003990 -0.002447 -0.003935 13 H 0.000016 0.008677 0.002935 14 H -0.003359 0.006851 0.001949 15 H 0.000017 0.008678 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044472 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 56 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445792 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70557192 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08449664 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76163865 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.14918881 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97448553 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42594353 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.75469207 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734883 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.82630922 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70557192 1.08449664 2.76163865 2.14918881 2.97448553 2.42594353 3.75469207 2.13734883 1.82630922 0. 3.83356363 3.08379065 3.30944881 3.83778065 2.38111797 3.07333485] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.83356363 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08379065 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30944881 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83778065 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38111797 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07333485 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006484 0.001932 2 C -0.002639 0.006300 -0.002101 3 C -0.003813 -0.008304 -0.020089 4 C -0.003825 -0.008290 0.020066 5 C 0.004749 -0.008907 0.008214 6 C 0.004742 -0.008899 -0.008212 7 H 0.001995 -0.002367 0.005995 8 H 0.006535 0.000011 0.002693 9 H 0.001995 -0.002368 -0.005991 10 H 0.007054 0.000187 -0.002511 11 H -0.003989 -0.002448 0.003933 12 H -0.003987 -0.002456 -0.003929 13 H 0.000017 0.008678 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003358 0.006852 -0.001950 Energy gradients norm: 0.044459 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 57 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.444733 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70519612 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08355875 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76097894 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.14834104 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97387304 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.4251925 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7543898 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734883 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.82568769 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70519612 1.08355875 2.76097894 2.14834104 2.97387304 2.4251925 3.7543898 2.13734883 1.82568769 0. 3.83287321 3.08293232 3.30914993 3.83704937 2.38070255 3.07242162] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.83287321 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08293232 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30914993 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83704937 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38070255 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07242162 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002137 0.006491 0.001938 2 C -0.001632 0.006675 -0.001768 3 C -0.003815 -0.008295 -0.020096 4 C -0.003803 -0.008309 0.020119 5 C 0.004753 -0.008916 0.008228 6 C 0.004761 -0.008924 -0.008230 7 H 0.001993 -0.002367 0.005995 8 H 0.006535 0.000009 0.002692 9 H 0.001993 -0.002367 -0.005999 10 H 0.006016 -0.000167 -0.002875 11 H -0.003988 -0.002448 0.003934 12 H -0.003990 -0.002440 -0.003938 13 H 0.000015 0.008677 0.002935 14 H -0.003359 0.006852 0.001950 15 H 0.000015 0.008678 -0.002936 16 H -0.003360 0.006851 -0.001950 Energy gradients norm: 0.044365 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 58 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.215835 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70545076 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08419434 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76154518 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1490687 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97388265 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42520429 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.75458197 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734883 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.82608285 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70545076 1.08419434 2.76154518 2.1490687 2.97388265 2.42520429 3.75458197 2.13734883 1.82608285 0. 3.83346665 3.08367009 3.30895021 3.8372021 2.38042493 3.07261236] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.83346665 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08367009 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30895021 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.8372021 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38042493 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07261236 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002132 0.006494 0.001936 2 C -0.002295 0.006407 -0.001981 3 C -0.003824 -0.008302 -0.020107 4 C -0.003841 -0.008325 0.020091 5 C 0.004754 -0.008916 0.008229 6 C 0.004771 -0.008934 -0.008235 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000011 0.002693 9 H 0.001997 -0.002366 -0.005993 10 H 0.006712 0.000137 -0.002636 11 H -0.003988 -0.002450 0.003933 12 H -0.004001 -0.002445 -0.003927 13 H 0.000016 0.008678 0.002936 14 H -0.003360 0.006852 0.001950 15 H 0.000017 0.008676 -0.002935 16 H -0.003358 0.006850 -0.001950 Energy gradients norm: 0.044453 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 59 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216893 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70531729 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08386123 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76107243 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.14846119 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97447593 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42593175 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7544999 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734883 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.82591411 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70531729 1.08386123 2.76107243 2.14846119 2.97447593 2.42593175 3.7544999 2.13734883 1.82591411 0. 3.8329702 3.08305291 3.30964851 3.83762794 2.38139551 3.07314416] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8329702 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08305291 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30964851 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83762794 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38139551 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07314416 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002140 0.006481 0.001934 2 C -0.001977 0.006568 -0.001889 3 C -0.003804 -0.008298 -0.020078 4 C -0.003787 -0.008274 0.020094 5 C 0.004748 -0.008907 0.008213 6 C 0.004732 -0.008889 -0.008208 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002693 9 H 0.001991 -0.002368 -0.005998 10 H 0.006359 -0.000116 -0.002749 11 H -0.003989 -0.002447 0.003934 12 H -0.003976 -0.002451 -0.003940 13 H 0.000016 0.008677 0.002936 14 H -0.003358 0.006851 0.001950 15 H 0.000015 0.008679 -0.002937 16 H -0.003359 0.006853 -0.001949 Energy gradients norm: 0.044359 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 60 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068145 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70489381 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08420773 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76096916 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.14867505 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97386584 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42548608 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.75403543 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13681958 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.82641835 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70489381 1.08420773 2.76096916 2.14867505 2.97386584 2.42548608 3.75403543 2.13681958 1.82641835 0. 3.83290339 3.08338634 3.30893086 3.83709721 2.38094742 3.07290707] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.83290339 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08338634 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30893086 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83709721 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38094742 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07290707 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002133 0.006489 0.001936 2 C -0.002306 0.006450 -0.002097 3 C -0.003814 -0.008299 -0.020095 4 C -0.003790 -0.008299 0.020112 5 C 0.004753 -0.008913 0.008223 6 C 0.004758 -0.008919 -0.008225 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002689 9 H 0.001947 -0.002386 -0.006009 10 H 0.006718 0.000066 -0.002528 11 H -0.003989 -0.002448 0.003933 12 H -0.003987 -0.002442 -0.003935 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008678 -0.002935 16 H -0.003358 0.006851 -0.001950 Energy gradients norm: 0.044444 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 61 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.069204 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70587415 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08384784 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76164843 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.14885487 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97449273 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42565 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.75504637 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13787794 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.82557851 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70587415 1.08384784 2.76164843 2.14885487 2.97449273 2.42565 3.75504637 2.13787794 1.82557851 0. 3.83353345 3.0833367 3.30966786 3.83773282 2.38087312 3.07284947] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.83353345 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.0833367 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30966786 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83773282 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38087312 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07284947 4.14622195 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002139 0.006486 0.001934 2 C -0.001965 0.006525 -0.001773 3 C -0.003814 -0.008300 -0.020090 4 C -0.003838 -0.008301 0.020073 5 C 0.004750 -0.008910 0.008219 6 C 0.004745 -0.008903 -0.008218 7 H 0.001995 -0.002368 0.005995 8 H 0.006536 0.000010 0.002697 9 H 0.002041 -0.002349 -0.005981 10 H 0.006353 -0.000046 -0.002857 11 H -0.003988 -0.002448 0.003934 12 H -0.003990 -0.002454 -0.003933 13 H 0.000016 0.008678 0.002935 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003360 0.006852 -0.001949 Energy gradients norm: 0.044368 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 62 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.054833 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13134262 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39382141 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08870862 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14474262 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58966318 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03099447 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45169746 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08293232 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26960227 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.83287321 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13134262 3.39382141 1.08870862 2.14474262 3.58966318 4.03099447 2.45169746 3.08293232 4.26960227 3.83287321 0. 2.42657892 4.27831351 3.34562612 4.92966165 4.14624124] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657892 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27831351 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34562612 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92966165 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14624124 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002159 0.006467 0.001950 2 C -0.002132 0.006481 -0.001935 3 C -0.004169 -0.008525 -0.019910 4 C -0.003799 -0.008282 0.020081 5 C 0.004750 -0.008909 0.008218 6 C 0.004751 -0.008909 -0.008218 7 H 0.001992 -0.002362 0.005994 8 H 0.006537 -0.000003 0.002691 9 H 0.001994 -0.002368 -0.005995 10 H 0.006535 0.000011 -0.002694 11 H -0.003626 -0.002213 0.003750 12 H -0.003990 -0.002445 -0.003934 13 H 0.000016 0.008677 0.002936 14 H -0.003358 0.006851 0.001949 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044323 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 63 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055891 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13210719 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39430161 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08946603 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.1451272 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58989297 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.0311991 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45231395 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08379065 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.2699563 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.83356363 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13210719 3.39430161 1.08946603 2.1451272 3.58989297 4.0311991 2.45231395 3.08379065 4.2699563 3.83356363 0. 2.42657892 4.2787009 3.34557839 4.92999786 4.14620272] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657892 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.2787009 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34557839 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92999786 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14620272 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231105 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002112 0.006508 0.001920 2 C -0.002140 0.006493 -0.001935 3 C -0.003459 -0.008075 -0.020274 4 C -0.003829 -0.008318 0.020103 5 C 0.004753 -0.008913 0.008224 6 C 0.004752 -0.008913 -0.008224 7 H 0.001996 -0.002372 0.005996 8 H 0.006534 0.000023 0.002694 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000009 -0.002692 11 H -0.004351 -0.002683 0.004117 12 H -0.003987 -0.002451 -0.003934 13 H 0.000016 0.008678 0.002936 14 H -0.003359 0.006852 0.001950 15 H 0.000016 0.008678 -0.002935 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044496 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 64 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.013911 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13136325 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39383436 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08881299 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14479561 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58926721 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03064186 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45168049 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08305291 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26959252 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8329702 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13136325 3.39383436 1.08881299 2.14479561 3.58926721 4.03064186 2.45168049 3.08305291 4.26959252 3.8329702 0. 2.42657892 4.27801473 3.34507359 4.92940236 4.14579541] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657892 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27801473 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34507359 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92940236 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14579541 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002165 0.006483 0.001956 2 C -0.002140 0.006497 -0.001937 3 C -0.004029 -0.008524 -0.019986 4 C -0.003801 -0.008297 0.020098 5 C 0.004752 -0.008915 0.008226 6 C 0.004752 -0.008913 -0.008226 7 H 0.001998 -0.002371 0.005996 8 H 0.006528 0.000013 0.002687 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000009 -0.002692 11 H -0.003753 -0.002225 0.003809 12 H -0.003985 -0.002451 -0.003934 13 H 0.000016 0.008678 0.002936 14 H -0.003358 0.006852 0.001949 15 H 0.000016 0.008678 -0.002936 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044382 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 65 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014970 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13208656 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39428866 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08936173 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14507422 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.59028887 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03155167 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45233093 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08367009 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26996605 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.83346665 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13208656 3.39428866 1.08936173 2.14507422 3.59028887 4.03155167 2.45233093 3.08367009 4.26996605 3.83346665 0. 2.42657892 4.27899962 3.34613084 4.93025712 4.14664851] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657892 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27899962 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34613084 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.93025712 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14664851 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002106 0.006492 0.001914 2 C -0.002132 0.006478 -0.001933 3 C -0.003599 -0.008075 -0.020199 4 C -0.003826 -0.008302 0.020087 5 C 0.004751 -0.008908 0.008216 6 C 0.004751 -0.008910 -0.008216 7 H 0.001990 -0.002364 0.005994 8 H 0.006543 0.000007 0.002699 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000012 -0.002693 11 H -0.004223 -0.002671 0.004059 12 H -0.003991 -0.002445 -0.003934 13 H 0.000016 0.008676 0.002936 14 H -0.003360 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044433 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 66 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213819 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13166933 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39447475 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08933502 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14540778 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58985478 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03134703 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45172421 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08338634 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.27024166 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.83353345 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13166933 3.39447475 1.08933502 2.14540778 3.58985478 4.03134703 2.45172421 3.08338634 4.27024166 3.83353345 0. 2.42710804 4.27850442 3.34559868 4.93009264 4.14653456] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42710804 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850442 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34559868 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.93009264 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14653456 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231105 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002163 0.006470 0.001954 2 C -0.002137 0.006485 -0.001945 3 C -0.003580 -0.008134 -0.020316 4 C -0.003833 -0.008316 0.020071 5 C 0.004752 -0.008912 0.008221 6 C 0.004751 -0.008913 -0.008221 7 H 0.001994 -0.002366 0.005997 8 H 0.006531 0.000004 0.002692 9 H 0.001996 -0.002364 -0.005997 10 H 0.006535 0.000010 -0.002693 11 H -0.004172 -0.002573 0.004167 12 H -0.003989 -0.002448 -0.003931 13 H 0.000016 0.008678 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044496 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 67 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.212760 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13178054 3.39406148 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39364823 2.13172487 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08883971 2.14493485 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14446195 1.08908727 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58970138 4.03109675 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03084654 3.58977804 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45228722 4.26977926 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.0833367 3.8332184 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26931686 2.45200567 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.83290339 3.08336147 3.30929934 3.83741499 2.38091021 3.07287823] [2.13178054 3.39364823 1.08883971 2.14446195 3.58970138 4.03084654 2.45228722 3.0833367 4.26931686 3.83290339 0. 2.42604968 4.27850999 3.34560584 4.92956686 4.14590938] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42604968 0. 4.92982973 4.14622195 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850999 4.92982973 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560584 4.14622195 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92956686 4.27850717 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14590938 3.34560222 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002109 0.006505 0.001916 2 C -0.002135 0.006490 -0.001924 3 C -0.004048 -0.008466 -0.019869 4 C -0.003795 -0.008284 0.020113 5 C 0.004751 -0.008911 0.008221 6 C 0.004752 -0.008910 -0.008222 7 H 0.001994 -0.002368 0.005994 8 H 0.006540 0.000016 0.002694 9 H 0.001993 -0.002370 -0.005994 10 H 0.006536 0.000010 -0.002692 11 H -0.003805 -0.002323 0.003700 12 H -0.003988 -0.002448 -0.003937 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006852 0.001949 15 H 0.000016 0.008678 -0.002936 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044319 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 68 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.054833 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39382141 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13134262 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14474262 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08870862 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03099447 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58966318 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26960227 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.83287321 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45169746 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08293232 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657892 4.27850717 3.34560222 4.92982973 4.14622195] [3.39382141 2.13134262 2.14474262 1.08870862 4.03099447 3.58966318 4.26960227 3.83287321 2.45169746 3.08293232 2.42657892 0. 4.92966165 4.14624124 4.27831351 3.34562612] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92966165 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14624124 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27831351 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34562612 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002132 0.006481 0.001935 2 C -0.002159 0.006467 -0.001950 3 C -0.003799 -0.008282 -0.020081 4 C -0.004169 -0.008525 0.019910 5 C 0.004751 -0.008909 0.008218 6 C 0.004750 -0.008909 -0.008218 7 H 0.001994 -0.002368 0.005995 8 H 0.006535 0.000011 0.002694 9 H 0.001992 -0.002362 -0.005994 10 H 0.006537 -0.000003 -0.002691 11 H -0.003990 -0.002445 0.003934 12 H -0.003626 -0.002213 -0.003750 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003358 0.006851 -0.001949 Energy gradients norm: 0.044323 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 69 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055891 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39430161 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13210719 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.1451272 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08946603 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.0311991 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58989297 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.2699563 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.83356363 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45231395 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08379065 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657892 4.27850717 3.34560222 4.92982973 4.14622195] [3.39430161 2.13210719 2.1451272 1.08946603 4.0311991 3.58989297 4.2699563 3.83356363 2.45231395 3.08379065 2.42657892 0. 4.92999786 4.14620272 4.2787009 3.34557839] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92999786 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14620272 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.2787009 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34557839 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231105 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002140 0.006493 0.001935 2 C -0.002112 0.006508 -0.001920 3 C -0.003829 -0.008318 -0.020103 4 C -0.003459 -0.008075 0.020274 5 C 0.004752 -0.008913 0.008224 6 C 0.004753 -0.008913 -0.008224 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000009 0.002692 9 H 0.001996 -0.002372 -0.005996 10 H 0.006534 0.000023 -0.002694 11 H -0.003987 -0.002451 0.003934 12 H -0.004351 -0.002683 -0.004117 13 H 0.000016 0.008678 0.002935 14 H -0.003359 0.006852 0.001950 15 H 0.000016 0.008678 -0.002936 16 H -0.003359 0.006852 -0.001950 Energy gradients norm: 0.044496 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 70 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.013911 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39383436 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13136325 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14479561 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08881299 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03064186 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58926721 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26959252 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8329702 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45168049 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08305291 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657892 4.27850717 3.34560222 4.92982973 4.14622195] [3.39383436 2.13136325 2.14479561 1.08881299 4.03064186 3.58926721 4.26959252 3.8329702 2.45168049 3.08305291 2.42657892 0. 4.92940236 4.14579541 4.27801473 3.34507359] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92940236 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14579541 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27801473 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34507359 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002140 0.006497 0.001937 2 C -0.002165 0.006483 -0.001956 3 C -0.003801 -0.008297 -0.020098 4 C -0.004029 -0.008524 0.019986 5 C 0.004752 -0.008913 0.008226 6 C 0.004752 -0.008915 -0.008226 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000009 0.002692 9 H 0.001998 -0.002371 -0.005996 10 H 0.006528 0.000013 -0.002687 11 H -0.003985 -0.002451 0.003934 12 H -0.003753 -0.002225 -0.003809 13 H 0.000016 0.008678 0.002936 14 H -0.003359 0.006852 0.001950 15 H 0.000016 0.008678 -0.002936 16 H -0.003358 0.006852 -0.001949 Energy gradients norm: 0.044382 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 71 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014970 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39428866 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13208656 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14507422 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08936173 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03155167 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.59028887 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26996605 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.83346665 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45233093 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08367009 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657892 4.27850717 3.34560222 4.92982973 4.14622195] [3.39428866 2.13208656 2.14507422 1.08936173 4.03155167 3.59028887 4.26996605 3.83346665 2.45233093 3.08367009 2.42657892 0. 4.93025712 4.14664851 4.27899962 3.34613084] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.93025712 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14664851 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27899962 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34613084 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002132 0.006478 0.001933 2 C -0.002106 0.006492 -0.001914 3 C -0.003826 -0.008302 -0.020087 4 C -0.003599 -0.008075 0.020199 5 C 0.004751 -0.008910 0.008216 6 C 0.004751 -0.008908 -0.008216 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000012 0.002693 9 H 0.001990 -0.002364 -0.005994 10 H 0.006543 0.000007 -0.002699 11 H -0.003991 -0.002445 0.003934 12 H -0.004223 -0.002671 -0.004059 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008676 -0.002936 16 H -0.003360 0.006851 -0.001950 Energy gradients norm: 0.044433 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 72 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.212760 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39364823 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13178054 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14446195 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08883971 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03084654 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58970138 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26931686 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.83290339 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45228722 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.0833367 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42604968 4.27850717 3.34560222 4.92982973 4.14622195] [3.39364823 2.13178054 2.14446195 1.08883971 4.03084654 3.58970138 4.26931686 3.83290339 2.45228722 3.0833367 2.42604968 0. 4.92956686 4.14590938 4.27850999 3.34560584] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92956686 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14590938 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850999 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560584 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006490 0.001924 2 C -0.002109 0.006505 -0.001916 3 C -0.003795 -0.008284 -0.020113 4 C -0.004048 -0.008466 0.019869 5 C 0.004752 -0.008910 0.008222 6 C 0.004751 -0.008911 -0.008221 7 H 0.001993 -0.002370 0.005994 8 H 0.006536 0.000010 0.002692 9 H 0.001994 -0.002368 -0.005994 10 H 0.006540 0.000016 -0.002694 11 H -0.003988 -0.002448 0.003937 12 H -0.003805 -0.002323 -0.003700 13 H 0.000016 0.008678 0.002936 14 H -0.003359 0.006852 0.001950 15 H 0.000016 0.008677 -0.002936 16 H -0.003359 0.006852 -0.001949 Energy gradients norm: 0.044319 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 73 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213819 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39447475 2.53279603 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13166933 3.67694879 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14540778 3.54640977 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08933502 4.00687502 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03134703 1.08627231 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58985478 2.14607984 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.27024166 2.79027906 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.83353345 2.38091021 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45172421 4.49790763 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08338634 3.30929934 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42710804 4.27850717 3.34560222 4.92982973 4.14622195] [3.39447475 2.13166933 2.14540778 1.08933502 4.03134703 3.58985478 4.27024166 3.83353345 2.45172421 3.08338634 2.42710804 0. 4.93009264 4.14653456 4.27850442 3.34559868] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.93009264 0. 1.83216438 2.47162688 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14653456 1.83216438 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850442 2.47162688 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34559868 3.07673201 2.47183488 1.83216438 0. ]] Energy: -234.231105 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002137 0.006485 0.001945 2 C -0.002163 0.006470 -0.001954 3 C -0.003833 -0.008316 -0.020071 4 C -0.003580 -0.008134 0.020316 5 C 0.004751 -0.008913 0.008221 6 C 0.004752 -0.008912 -0.008221 7 H 0.001996 -0.002364 0.005997 8 H 0.006535 0.000010 0.002693 9 H 0.001994 -0.002366 -0.005997 10 H 0.006531 0.000004 -0.002692 11 H -0.003989 -0.002448 0.003931 12 H -0.004172 -0.002573 -0.004167 13 H 0.000016 0.008677 0.002936 14 H -0.003359 0.006851 0.001950 15 H 0.000016 0.008678 -0.002936 16 H -0.003359 0.006851 -0.001950 Energy gradients norm: 0.044496 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 74 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.511248 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53280154 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67695258 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54652719 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00697895 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.0866556 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14627387 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79030524 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38070255 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49792387 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30914993 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.2787009 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92999786 4.14622195 4.27850717 3.34560222] [2.53280154 3.67695258 3.54652719 4.00697895 1.0866556 2.14627387 2.79030524 2.38070255 4.49792387 3.30914993 4.2787009 4.92999786 0. 1.8326603 2.47162694 3.07702735] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.8326603 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162694 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07702735 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006501 0.001934 2 C -0.002136 0.006490 -0.001934 3 C -0.003815 -0.008300 -0.020095 4 C -0.003815 -0.008301 0.020095 5 C 0.004369 -0.009126 0.008046 6 C 0.004761 -0.008902 -0.008220 7 H 0.001995 -0.002368 0.005996 8 H 0.006536 0.000011 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000010 -0.002693 11 H -0.003988 -0.002448 0.003934 12 H -0.003988 -0.002448 -0.003933 13 H 0.000408 0.008887 0.003136 14 H -0.003383 0.006833 0.001924 15 H 0.000016 0.008681 -0.002935 16 H -0.003354 0.006848 -0.001951 Energy gradients norm: 0.044436 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 75 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510190 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279064 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694507 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54629242 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00677116 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08588914 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14588592 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79025298 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38111797 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49789145 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30944881 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27831351 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92966165 4.14622195 4.27850717 3.34560222] [2.53279064 3.67694507 3.54629242 4.00677116 1.08588914 2.14588592 2.79025298 2.38111797 4.49789145 3.30944881 4.27831351 4.92966165 0. 1.83166849 2.47162694 3.07643673] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83166849 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162694 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07643673 2.47183488 1.83216438 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006474 0.001936 2 C -0.002135 0.006484 -0.001936 3 C -0.003813 -0.008299 -0.020090 4 C -0.003813 -0.008299 0.020090 5 C 0.005134 -0.008696 0.008396 6 C 0.004742 -0.008921 -0.008222 7 H 0.001994 -0.002366 0.005994 8 H 0.006535 0.000009 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002692 11 H -0.003989 -0.002448 0.003933 12 H -0.003989 -0.002448 -0.003934 13 H -0.000377 0.008467 0.002735 14 H -0.003334 0.006870 0.001976 15 H 0.000016 0.008674 -0.002937 16 H -0.003363 0.006855 -0.001949 Energy gradients norm: 0.044384 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 76 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967609 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.5333235 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67731215 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54691962 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00732628 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08652388 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14620719 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79074837 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38139551 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49819878 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30964851 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27899962 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.93025712 4.14622195 4.27850717 3.34560222] [2.5333235 3.67731215 3.54691962 4.00732628 1.08652388 2.14620719 2.79074837 2.38139551 4.49819878 3.30964851 4.27899962 4.93025712 0. 1.83234913 2.47162694 3.07684203] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83234913 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162694 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07684203 2.47183488 1.83216438 0. ]] Energy: -234.231103 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002139 0.006463 0.001933 2 C -0.002136 0.006478 -0.001936 3 C -0.003809 -0.008300 -0.020086 4 C -0.003812 -0.008297 0.020086 5 C 0.004533 -0.009067 0.008066 6 C 0.004760 -0.008912 -0.008200 7 H 0.001994 -0.002367 0.005996 8 H 0.006535 0.000009 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000011 -0.002693 11 H -0.003989 -0.002447 0.003934 12 H -0.003989 -0.002447 -0.003933 13 H 0.000225 0.008859 0.003072 14 H -0.003361 0.006849 0.001947 15 H 0.000020 0.008672 -0.002935 16 H -0.003362 0.006863 -0.001947 Energy gradients norm: 0.044417 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 77 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.966551 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53226856 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67658547 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54589993 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00642377 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08602094 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14595261 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.78980977 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38042493 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49761652 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30895021 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27801473 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92940236 4.14622195 4.27850717 3.34560222] [2.53226856 3.67658547 3.54589993 4.00642377 1.08602094 2.14595261 2.78980977 2.38042493 4.49761652 3.30895021 4.27801473 4.92940236 0. 1.83197978 2.47162694 3.07662208] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83197978 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162694 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07662208 2.47183488 1.83216438 0. ]] Energy: -234.231112 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002132 0.006512 0.001936 2 C -0.002136 0.006497 -0.001933 3 C -0.003819 -0.008300 -0.020099 4 C -0.003816 -0.008302 0.020099 5 C 0.004971 -0.008756 0.008376 6 C 0.004743 -0.008911 -0.008242 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000011 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002692 11 H -0.003988 -0.002449 0.003934 12 H -0.003988 -0.002449 -0.003934 13 H -0.000194 0.008495 0.002799 14 H -0.003357 0.006854 0.001953 15 H 0.000012 0.008683 -0.002936 16 H -0.003356 0.006839 -0.001953 Energy gradients norm: 0.044398 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 78 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.236343 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53275399 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67733351 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54648922 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00713118 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08653684 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14655546 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79003599 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38094742 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49834923 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30966786 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850999 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.93009264 4.14622195 4.27850717 3.34560222] [2.53275399 3.67733351 3.54648922 4.00713118 1.08653684 2.14655546 2.79003599 2.38094742 4.49834923 3.30966786 4.27850999 4.93009264 0. 1.83216443 2.47215606 3.07715715] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216443 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47215606 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07715715 2.47183488 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006494 0.001935 2 C -0.002136 0.006487 -0.001937 3 C -0.003814 -0.008300 -0.020093 4 C -0.003814 -0.008299 0.020093 5 C 0.004501 -0.009081 0.008002 6 C 0.004779 -0.008896 -0.008244 7 H 0.001995 -0.002368 0.005996 8 H 0.006535 0.000009 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000010 -0.002692 11 H -0.003988 -0.002448 0.003934 12 H -0.003988 -0.002448 -0.003934 13 H 0.000216 0.008814 0.003172 14 H -0.003337 0.006867 0.001965 15 H 0.000015 0.008677 -0.002934 16 H -0.003357 0.006849 -0.001962 Energy gradients norm: 0.044424 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 79 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235284 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53283818 2.54041967 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.6765641 3.68228552 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54633039 2.97709311 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00661891 3.51303306 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08600798 1.08415111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14560425 2.14507414 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.7905222 2.73944585 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38087312 3.07287823 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49746604 4.46666841 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30893086 3.83741499 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850442 3.34560222 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92956686 4.14622195 4.27850717 3.34560222] [2.53283818 3.6765641 3.54633039 4.00661891 1.08600798 2.14560425 2.7905222 2.38087312 4.49746604 3.30893086 4.27850442 4.92956686 0. 1.83216449 2.4710977 3.07630691] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216449 0. 3.07673201 2.47183488] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.4710977 3.07673201 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07630691 2.47183488 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002137 0.006481 0.001935 2 C -0.002135 0.006488 -0.001933 3 C -0.003814 -0.008299 -0.020091 4 C -0.003814 -0.008301 0.020092 5 C 0.005002 -0.008742 0.008441 6 C 0.004724 -0.008926 -0.008198 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000011 0.002692 9 H 0.001994 -0.002367 -0.005996 10 H 0.006535 0.000010 -0.002693 11 H -0.003988 -0.002448 0.003934 12 H -0.003989 -0.002448 -0.003934 13 H -0.000185 0.008541 0.002699 14 H -0.003380 0.006836 0.001934 15 H 0.000017 0.008678 -0.002938 16 H -0.003360 0.006854 -0.001938 Energy gradients norm: 0.044392 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 80 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.205724 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54006749 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68204256 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.9769278 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51289296 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08369706 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14484469 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73914083 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07242162 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46648135 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83704937 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34557839 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14620272 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83166849 2.47162688 3.07673201] [2.54006749 3.68204256 2.9769278 3.51289296 1.08369706 2.14484469 2.73914083 3.07242162 4.46648135 3.83704937 3.34557839 4.14620272 1.83166849 0. 3.07643673 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07643673 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183494 1.83216438 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002139 0.006492 0.001937 2 C -0.002136 0.006491 -0.001935 3 C -0.003815 -0.008301 -0.020096 4 C -0.003815 -0.008301 0.020095 5 C 0.004245 -0.008994 0.008459 6 C 0.004766 -0.008909 -0.008235 7 H 0.001994 -0.002366 0.005995 8 H 0.006536 0.000011 0.002692 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000009 -0.002693 11 H -0.003988 -0.002447 0.003933 12 H -0.003988 -0.002448 -0.003934 13 H -0.000009 0.008676 0.002957 14 H -0.002846 0.006926 0.001706 15 H 0.000021 0.008675 -0.002937 16 H -0.003357 0.006854 -0.001950 Energy gradients norm: 0.044390 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 81 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206782 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54077192 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68252855 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97725852 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51317323 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08460522 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14530369 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73975093 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07333485 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46685553 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83778065 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34562612 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14624124 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.8326603 2.47162688 3.07673201] [2.54077192 3.68252855 2.97725852 3.51317323 1.08460522 2.14530369 2.73975093 3.07333485 4.46685553 3.83778065 3.34562612 4.14624124 1.8326603 0. 3.07702735 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07702735 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183494 1.83216438 0. ]] Energy: -234.231105 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002133 0.006483 0.001933 2 C -0.002136 0.006484 -0.001935 3 C -0.003813 -0.008298 -0.020089 4 C -0.003813 -0.008298 0.020090 5 C 0.005256 -0.008829 0.007984 6 C 0.004737 -0.008914 -0.008207 7 H 0.001994 -0.002368 0.005995 8 H 0.006535 0.000009 0.002694 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000011 -0.002693 11 H -0.003989 -0.002449 0.003934 12 H -0.003989 -0.002448 -0.003933 13 H 0.000040 0.008679 0.002914 14 H -0.003870 0.006777 0.002192 15 H 0.000011 0.008680 -0.002934 16 H -0.003360 0.006849 -0.001949 Energy gradients norm: 0.044435 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 82 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.328210 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.5408124 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68255648 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97758681 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51345145 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08409111 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14504382 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73980037 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07314416 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46688586 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83762794 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34613084 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14664851 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83197978 2.47162688 3.07673201] [2.5408124 3.68255648 2.97758681 3.51345145 1.08409111 2.14504382 2.73980037 3.07314416 4.46688586 3.83762794 3.34613084 4.14664851 1.83197978 0. 3.07662208 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07662208 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183494 1.83216438 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002121 0.006462 0.001935 2 C -0.002136 0.006479 -0.001936 3 C -0.003809 -0.008296 -0.020085 4 C -0.003811 -0.008297 0.020087 5 C 0.004673 -0.008945 0.008217 6 C 0.004754 -0.008916 -0.008204 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000008 0.002693 9 H 0.001994 -0.002368 -0.005995 10 H 0.006535 0.000011 -0.002693 11 H -0.003989 -0.002448 0.003933 12 H -0.003989 -0.002448 -0.003933 13 H -0.000003 0.008675 0.002951 14 H -0.003284 0.006915 0.001919 15 H 0.000012 0.008689 -0.002933 16 H -0.003356 0.006844 -0.001950 Energy gradients norm: 0.044392 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 83 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327152 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.540027 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68201463 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97659943 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.5126147 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08421136 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14510459 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73909138 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07261236 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46645102 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.8372021 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34507359 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14579541 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83234913 2.47162688 3.07673201] [2.540027 3.68201463 2.97659943 3.5126147 1.08421136 2.14510459 2.73909138 3.07261236 4.46645102 3.8372021 3.34507359 4.14579541 1.83234913 0. 3.07684203 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07684203 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183494 1.83216438 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002150 0.006513 0.001935 2 C -0.002135 0.006496 -0.001933 3 C -0.003819 -0.008304 -0.020099 4 C -0.003817 -0.008302 0.020097 5 C 0.004831 -0.008877 0.008225 6 C 0.004749 -0.008906 -0.008238 7 H 0.001995 -0.002368 0.005995 8 H 0.006535 0.000012 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000009 -0.002693 11 H -0.003988 -0.002449 0.003934 12 H -0.003988 -0.002449 -0.003934 13 H 0.000035 0.008680 0.002920 14 H -0.003434 0.006788 0.001980 15 H 0.000019 0.008665 -0.002938 16 H -0.003361 0.006859 -0.001949 Energy gradients norm: 0.044418 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 84 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.236447 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54037778 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68266971 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97718778 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51332524 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08441621 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14555 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73919829 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07290707 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46711312 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83773282 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560584 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14653456 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216449 2.47162688 3.07673201] [2.54037778 3.68266971 2.97718778 3.51332524 1.08441621 2.14555 2.73919829 3.07290707 4.46711312 3.83773282 3.34560584 4.14653456 1.83216449 0. 3.07715715 2.47236406] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07715715 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47236406 1.83216438 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002141 0.006492 0.001935 2 C -0.002136 0.006487 -0.001936 3 C -0.003814 -0.008300 -0.020094 4 C -0.003815 -0.008299 0.020093 5 C 0.005054 -0.008875 0.008000 6 C 0.004722 -0.008916 -0.008245 7 H 0.001994 -0.002367 0.005996 8 H 0.006535 0.000011 0.002692 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002693 11 H -0.003989 -0.002449 0.003934 12 H -0.003989 -0.002448 -0.003934 13 H -0.000010 0.008675 0.002951 14 H -0.003602 0.006821 0.002189 15 H 0.000017 0.008675 -0.002948 16 H -0.003358 0.006852 -0.001947 Energy gradients norm: 0.044421 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 85 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235388 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54046167 3.67694879 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68190138 2.53279603 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97699854 4.00687502 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51274093 3.54640977 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08388621 2.14607984 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.1445983 1.08627231 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73969348 4.49790763 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07284947 3.30929934 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46622372 2.79027906 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83709721 2.38091021 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34559868 4.92982973 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14590938 4.27850717 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216443 2.47162688 3.07673201] [2.54046167 3.68190138 2.97699854 3.51274093 1.08388621 2.1445983 2.73969348 3.07284947 4.46622372 3.83709721 3.34559868 4.14590938 1.83216443 0. 3.07630691 2.4713057 ] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07630691 0. 1.83216438] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.4713057 1.83216438 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002131 0.006483 0.001935 2 C -0.002136 0.006488 -0.001934 3 C -0.003814 -0.008299 -0.020091 4 C -0.003813 -0.008300 0.020092 5 C 0.004448 -0.008948 0.008442 6 C 0.004781 -0.008906 -0.008197 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000010 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006535 0.000010 -0.002693 11 H -0.003988 -0.002447 0.003933 12 H -0.003988 -0.002448 -0.003934 13 H 0.000042 0.008680 0.002920 14 H -0.003116 0.006882 0.001711 15 H 0.000015 0.008680 -0.002924 16 H -0.003360 0.006851 -0.001953 Energy gradients norm: 0.044395 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 86 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.511248 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67695258 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53280154 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00697895 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54652719 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14627387 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.0866556 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49792387 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30914993 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79030524 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38070255 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92999786 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.2787009 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162694 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07702735 2.47183488] [3.67695258 2.53280154 4.00697895 3.54652719 2.14627387 1.0866556 4.49792387 3.30914993 2.79030524 2.38070255 4.92999786 4.2787009 2.47162694 3.07702735 0. 1.8326603 ] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.8326603 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006490 0.001934 2 C -0.002136 0.006501 -0.001934 3 C -0.003815 -0.008301 -0.020095 4 C -0.003815 -0.008300 0.020095 5 C 0.004761 -0.008902 0.008220 6 C 0.004369 -0.009126 -0.008046 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000010 0.002693 9 H 0.001995 -0.002368 -0.005996 10 H 0.006536 0.000011 -0.002693 11 H -0.003988 -0.002448 0.003933 12 H -0.003988 -0.002448 -0.003934 13 H 0.000016 0.008681 0.002935 14 H -0.003354 0.006848 0.001951 15 H 0.000408 0.008887 -0.003136 16 H -0.003383 0.006833 -0.001924 Energy gradients norm: 0.044436 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 87 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510190 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694507 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279064 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00677116 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54629242 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14588592 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08588914 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49789145 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30944881 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79025298 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38111797 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92966165 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27831351 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162694 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07643673 2.47183488] [3.67694507 2.53279064 4.00677116 3.54629242 2.14588592 1.08588914 4.49789145 3.30944881 2.79025298 2.38111797 4.92966165 4.27831351 2.47162694 3.07643673 0. 1.83166849] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83166849 0. ]] Energy: -234.231107 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006484 0.001936 2 C -0.002136 0.006474 -0.001936 3 C -0.003813 -0.008299 -0.020090 4 C -0.003813 -0.008299 0.020090 5 C 0.004742 -0.008921 0.008222 6 C 0.005134 -0.008696 -0.008396 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002692 9 H 0.001994 -0.002366 -0.005994 10 H 0.006535 0.000009 -0.002693 11 H -0.003989 -0.002448 0.003934 12 H -0.003989 -0.002448 -0.003933 13 H 0.000016 0.008674 0.002937 14 H -0.003363 0.006855 0.001949 15 H -0.000377 0.008467 -0.002735 16 H -0.003334 0.006870 -0.001976 Energy gradients norm: 0.044384 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 88 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967609 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67731215 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.5333235 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00732628 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54691962 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14620719 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08652388 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49819878 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30964851 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79074837 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38139551 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.93025712 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27899962 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162694 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07684203 2.47183488] [3.67731215 2.5333235 4.00732628 3.54691962 2.14620719 1.08652388 4.49819878 3.30964851 2.79074837 2.38139551 4.93025712 4.27899962 2.47162694 3.07684203 0. 1.83234913] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83234913 0. ]] Energy: -234.231103 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006478 0.001936 2 C -0.002139 0.006463 -0.001933 3 C -0.003812 -0.008297 -0.020086 4 C -0.003809 -0.008300 0.020086 5 C 0.004760 -0.008912 0.008200 6 C 0.004533 -0.009067 -0.008066 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000011 0.002693 9 H 0.001994 -0.002367 -0.005996 10 H 0.006535 0.000009 -0.002693 11 H -0.003989 -0.002447 0.003933 12 H -0.003989 -0.002447 -0.003934 13 H 0.000020 0.008672 0.002935 14 H -0.003362 0.006863 0.001947 15 H 0.000225 0.008859 -0.003072 16 H -0.003361 0.006849 -0.001947 Energy gradients norm: 0.044417 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 89 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.966551 -1.235813 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67658547 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53226856 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00642377 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54589993 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14595261 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08602094 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49761652 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30895021 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.78980977 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38042493 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92940236 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27801473 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162694 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07662208 2.47183488] [3.67658547 2.53226856 4.00642377 3.54589993 2.14595261 1.08602094 4.49761652 3.30895021 2.78980977 2.38042493 4.92940236 4.27801473 2.47162694 3.07662208 0. 1.83197978] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83197978 0. ]] Energy: -234.231112 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006497 0.001933 2 C -0.002132 0.006512 -0.001936 3 C -0.003816 -0.008302 -0.020099 4 C -0.003819 -0.008300 0.020099 5 C 0.004743 -0.008911 0.008242 6 C 0.004971 -0.008756 -0.008376 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002692 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000011 -0.002693 11 H -0.003988 -0.002449 0.003934 12 H -0.003988 -0.002449 -0.003934 13 H 0.000012 0.008683 0.002936 14 H -0.003356 0.006839 0.001953 15 H -0.000194 0.008495 -0.002799 16 H -0.003357 0.006854 -0.001953 Energy gradients norm: 0.044398 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 90 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235284 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.6765641 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53283818 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00661891 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54633039 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14560425 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08600798 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49746604 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30893086 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.7905222 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38087312 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92956686 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850442 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.4710977 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07630691 2.47183488] [3.6765641 2.53283818 4.00661891 3.54633039 2.14560425 1.08600798 4.49746604 3.30893086 2.7905222 2.38087312 4.92956686 4.27850442 2.4710977 3.07630691 0. 1.83216449] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216449 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006488 0.001933 2 C -0.002137 0.006481 -0.001935 3 C -0.003814 -0.008301 -0.020092 4 C -0.003814 -0.008299 0.020091 5 C 0.004724 -0.008926 0.008198 6 C 0.005002 -0.008742 -0.008441 7 H 0.001994 -0.002367 0.005996 8 H 0.006535 0.000010 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000011 -0.002692 11 H -0.003989 -0.002448 0.003934 12 H -0.003988 -0.002448 -0.003934 13 H 0.000017 0.008678 0.002938 14 H -0.003360 0.006854 0.001938 15 H -0.000185 0.008541 -0.002699 16 H -0.003380 0.006836 -0.001934 Energy gradients norm: 0.044392 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 91 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.236343 16 H -1.206253 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67733351 3.68228552] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53275399 2.54041967] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00713118 3.51303306] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54648922 2.97709311] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14655546 2.14507414] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08653684 1.08415111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49834923 4.46666841] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30966786 3.83741499] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79003599 2.73944585] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38094742 3.07287823] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.93009264 4.14622195] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850999 3.34560222] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47215606 3.07673201] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07715715 2.47183488] [3.67733351 2.53275399 4.00713118 3.54648922 2.14655546 1.08653684 4.49834923 3.30966786 2.79003599 2.38094742 4.93009264 4.27850999 2.47215606 3.07715715 0. 1.83216443] [3.68228552 2.54041967 3.51303306 2.97709311 2.14507414 1.08415111 4.46666841 3.83741499 2.73944585 3.07287823 4.14622195 3.34560222 3.07673201 2.47183488 1.83216443 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006487 0.001937 2 C -0.002135 0.006494 -0.001935 3 C -0.003814 -0.008299 -0.020093 4 C -0.003814 -0.008300 0.020093 5 C 0.004779 -0.008896 0.008244 6 C 0.004501 -0.009081 -0.008002 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000010 0.002692 9 H 0.001995 -0.002368 -0.005996 10 H 0.006535 0.000009 -0.002693 11 H -0.003988 -0.002448 0.003934 12 H -0.003988 -0.002448 -0.003934 13 H 0.000015 0.008677 0.002934 14 H -0.003357 0.006849 0.001962 15 H 0.000216 0.008814 -0.003172 16 H -0.003337 0.006867 -0.001965 Energy gradients norm: 0.044424 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 92 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.205724 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68204256] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54006749] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51289296] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.9769278 ] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14484469] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08369706] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46648135] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83704937] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73914083] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07242162] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14620272] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34557839] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07643673] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83166849] [3.68204256 2.54006749 3.51289296 2.9769278 2.14484469 1.08369706 4.46648135 3.83704937 2.73914083 3.07242162 4.14620272 3.34557839 3.07643673 2.47183494 1.83166849 0. ]] Energy: -234.231109 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006491 0.001935 2 C -0.002139 0.006492 -0.001937 3 C -0.003815 -0.008301 -0.020095 4 C -0.003815 -0.008301 0.020096 5 C 0.004766 -0.008909 0.008235 6 C 0.004245 -0.008994 -0.008459 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000009 0.002693 9 H 0.001994 -0.002366 -0.005995 10 H 0.006536 0.000011 -0.002692 11 H -0.003988 -0.002448 0.003934 12 H -0.003988 -0.002447 -0.003933 13 H 0.000021 0.008675 0.002937 14 H -0.003357 0.006854 0.001950 15 H -0.000009 0.008676 -0.002957 16 H -0.002846 0.006926 -0.001706 Energy gradients norm: 0.044390 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 93 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206782 1.327681 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68252855] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54077192] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51317323] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97725852] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14530369] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08460522] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46685553] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83778065] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73975093] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07333485] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14624124] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34562612] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07702735] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.8326603 ] [3.68252855 2.54077192 3.51317323 2.97725852 2.14530369 1.08460522 4.46685553 3.83778065 2.73975093 3.07333485 4.14624124 3.34562612 3.07702735 2.47183494 1.8326603 0. ]] Energy: -234.231105 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006484 0.001935 2 C -0.002133 0.006483 -0.001933 3 C -0.003813 -0.008298 -0.020090 4 C -0.003813 -0.008298 0.020089 5 C 0.004737 -0.008914 0.008207 6 C 0.005256 -0.008829 -0.007984 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000011 0.002693 9 H 0.001994 -0.002368 -0.005995 10 H 0.006535 0.000009 -0.002694 11 H -0.003989 -0.002448 0.003933 12 H -0.003989 -0.002449 -0.003934 13 H 0.000011 0.008680 0.002934 14 H -0.003360 0.006849 0.001949 15 H 0.000040 0.008679 -0.002914 16 H -0.003870 0.006777 -0.002192 Energy gradients norm: 0.044435 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 94 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.328210 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68255648] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.5408124 ] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51345145] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97758681] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14504382] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08409111] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46688586] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83762794] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73980037] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07314416] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14664851] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34613084] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07662208] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83197978] [3.68255648 2.5408124 3.51345145 2.97758681 2.14504382 1.08409111 4.46688586 3.83762794 2.73980037 3.07314416 4.14664851 3.34613084 3.07662208 2.47183494 1.83197978 0. ]] Energy: -234.231104 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006479 0.001936 2 C -0.002121 0.006462 -0.001935 3 C -0.003811 -0.008297 -0.020087 4 C -0.003809 -0.008296 0.020085 5 C 0.004754 -0.008916 0.008204 6 C 0.004673 -0.008945 -0.008217 7 H 0.001994 -0.002368 0.005995 8 H 0.006535 0.000011 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000008 -0.002693 11 H -0.003989 -0.002448 0.003933 12 H -0.003989 -0.002448 -0.003933 13 H 0.000012 0.008689 0.002933 14 H -0.003356 0.006844 0.001950 15 H -0.000003 0.008675 -0.002951 16 H -0.003284 0.006915 -0.001919 Energy gradients norm: 0.044392 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 95 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327152 -1.235917 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68201463] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.540027 ] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.5126147 ] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97659943] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14510459] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08421136] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46645102] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.8372021 ] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73909138] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07261236] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14579541] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34507359] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07684203] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47183494] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83234913] [3.68201463 2.540027 3.5126147 2.97659943 2.14510459 1.08421136 4.46645102 3.8372021 2.73909138 3.07261236 4.14579541 3.34507359 3.07684203 2.47183494 1.83234913 0. ]] Energy: -234.231111 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002135 0.006496 0.001933 2 C -0.002150 0.006513 -0.001935 3 C -0.003817 -0.008302 -0.020097 4 C -0.003819 -0.008304 0.020099 5 C 0.004749 -0.008906 0.008238 6 C 0.004831 -0.008877 -0.008225 7 H 0.001994 -0.002367 0.005995 8 H 0.006536 0.000009 0.002693 9 H 0.001995 -0.002368 -0.005995 10 H 0.006535 0.000012 -0.002693 11 H -0.003988 -0.002449 0.003934 12 H -0.003988 -0.002449 -0.003934 13 H 0.000019 0.008665 0.002938 14 H -0.003361 0.006859 0.001949 15 H 0.000035 0.008680 -0.002920 16 H -0.003434 0.006788 -0.001980 Energy gradients norm: 0.044418 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 96 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.235388 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68190138] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54046167] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51274093] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97699854] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.1445983 ] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08388621] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46622372] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83709721] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73969348] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07284947] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14590938] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34559868] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07630691] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.4713057 ] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216443] [3.68190138 2.54046167 3.51274093 2.97699854 2.1445983 1.08388621 4.46622372 3.83709721 2.73969348 3.07284947 4.14590938 3.34559868 3.07630691 2.4713057 1.83216443 0. ]] Energy: -234.231108 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006488 0.001934 2 C -0.002131 0.006483 -0.001935 3 C -0.003813 -0.008300 -0.020092 4 C -0.003814 -0.008299 0.020091 5 C 0.004781 -0.008906 0.008197 6 C 0.004448 -0.008948 -0.008442 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002693 9 H 0.001994 -0.002367 -0.005995 10 H 0.006536 0.000010 -0.002693 11 H -0.003988 -0.002448 0.003934 12 H -0.003988 -0.002447 -0.003933 13 H 0.000015 0.008680 0.002924 14 H -0.003360 0.006851 0.001953 15 H 0.000042 0.008680 -0.002920 16 H -0.003116 0.006882 -0.001711 Energy gradients norm: 0.044395 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 97 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.484624 -0.557555 1.437292 2 C 0.484624 -0.557555 -1.437292 3 C -0.275958 -1.449775 0.703590 4 C -0.275958 -1.449775 -0.703590 5 C -0.275958 1.450864 0.692999 6 C -0.275958 1.450864 -0.692999 7 H 0.372925 -0.507490 2.517677 8 H 1.445263 -0.216364 1.068674 9 H 0.372925 -0.507490 -2.517677 10 H 1.445263 -0.216364 -1.068674 11 H -1.055362 -2.014440 1.213289 12 H -1.055362 -2.014440 -1.213289 13 H 0.510719 1.967080 1.235813 14 H -1.206253 1.327681 1.235917 15 H 0.510719 1.967080 -1.235813 16 H -1.206253 1.327681 -1.236447 Interatomic distance matrix, Angstrom [[0. 2.87458302 1.38306183 2.44088451 2.27292809 3.02495783 1.08729746 1.08402767 3.95686218 2.70538397 2.13172487 3.39406148 2.53279603 2.54041967 3.67694879 3.68266971] [2.87458302 0. 2.44088451 1.38306183 3.02495783 2.27292809 3.95686218 2.70538397 1.08729746 1.08402767 3.39406148 2.13172487 3.67694879 3.68228552 2.53279603 2.54037778] [1.38306183 2.44088451 0. 1.4071805 2.90065838 3.21934296 2.14472877 2.1487649 3.41840799 2.76130876 1.08908727 2.14493485 3.54640977 2.97709311 4.00687502 3.51332524] [2.44088451 1.38306183 1.4071805 0. 3.21934296 2.90065838 3.41840799 2.76130876 2.14472877 2.1487649 2.14493485 1.08908727 4.00687502 3.51303306 3.54640977 2.97718778] [2.27292809 3.02495783 2.90065838 3.21934296 0. 1.3859985 2.75420536 2.42556799 3.81636476 2.97417925 3.58977804 4.03109675 1.08627231 1.08415111 2.14607984 2.14555 ] [3.02495783 2.27292809 3.21934296 2.90065838 1.3859985 0. 3.81636476 2.97417925 2.75420536 2.42556799 4.03109675 3.58977804 2.14607984 2.14507414 1.08627231 1.08441621] [1.08729746 3.95686218 2.14472877 3.41840799 2.75420536 3.81636476 0. 1.8259984 5.0353538 3.7545409 2.45200567 4.26977926 2.79027906 2.73944585 4.49790763 4.46711312] [1.08402767 2.70538397 2.1487649 2.76130876 2.42556799 2.97417925 1.8259984 0. 3.7545409 2.13734876 3.08336147 3.8332184 2.38091021 3.07287823 3.30929934 3.83773282] [3.95686218 1.08729746 3.41840799 2.14472877 3.81636476 2.75420536 5.0353538 3.7545409 0. 1.8259984 4.26977926 2.45200567 4.49790763 4.46666841 2.79027906 2.73919829] [2.70538397 1.08402767 2.76130876 2.1487649 2.97417925 2.42556799 3.7545409 2.13734876 1.8259984 0. 3.8332184 3.08336147 3.30929934 3.83741499 2.38091021 3.07290707] [2.13172487 3.39406148 1.08908727 2.14493485 3.58977804 4.03109675 2.45200567 3.08336147 4.26977926 3.8332184 0. 2.42657886 4.27850717 3.34560222 4.92982973 4.14653456] [3.39406148 2.13172487 2.14493485 1.08908727 4.03109675 3.58977804 4.26977926 3.8332184 2.45200567 3.08336147 2.42657886 0. 4.92982973 4.14622195 4.27850717 3.34560584] [2.53279603 3.67694879 3.54640977 4.00687502 1.08627231 2.14607984 2.79027906 2.38091021 4.49790763 3.30929934 4.27850717 4.92982973 0. 1.83216438 2.47162688 3.07715715] [2.54041967 3.68228552 2.97709311 3.51303306 1.08415111 2.14507414 2.73944585 3.07287823 4.46666841 3.83741499 3.34560222 4.14622195 1.83216438 0. 3.07673201 2.47236406] [3.67694879 2.53279603 4.00687502 3.54640977 2.14607984 1.08627231 4.49790763 3.30929934 2.79027906 2.38091021 4.92982973 4.27850717 2.47162688 3.07673201 0. 1.83216449] [3.68266971 2.54037778 3.51332524 2.97718778 2.14555 1.08441621 4.46711312 3.83773282 2.73919829 3.07290707 4.14653456 3.34560584 3.07715715 2.47236406 1.83216449 0. ]] Energy: -234.231106 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002136 0.006487 0.001936 2 C -0.002141 0.006492 -0.001935 3 C -0.003815 -0.008299 -0.020093 4 C -0.003814 -0.008300 0.020094 5 C 0.004722 -0.008916 0.008245 6 C 0.005054 -0.008875 -0.008000 7 H 0.001994 -0.002367 0.005995 8 H 0.006535 0.000010 0.002693 9 H 0.001994 -0.002367 -0.005996 10 H 0.006535 0.000011 -0.002692 11 H -0.003989 -0.002448 0.003934 12 H -0.003989 -0.002449 -0.003934 13 H 0.000017 0.008675 0.002948 14 H -0.003358 0.006852 0.001947 15 H -0.000010 0.008675 -0.002951 16 H -0.003602 0.006821 -0.002189 Energy gradients norm: 0.044421 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 98 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.486257 -0.556452 1.427913 2 C 0.486257 -0.556450 -1.427957 3 C -0.274960 -1.450082 0.705144 4 C -0.274960 -1.450081 -0.705191 5 C -0.279039 1.451314 0.690736 6 C -0.279039 1.451319 -0.690725 7 H 0.381322 -0.496383 2.506810 8 H 1.441805 -0.217336 1.049059 9 H 0.381321 -0.496377 -2.506854 10 H 1.441804 -0.217334 -1.049103 11 H -1.052192 -2.013675 1.216145 12 H -1.052192 -2.013673 -1.216192 13 H 0.508371 1.962932 1.234210 14 H -1.207389 1.324314 1.234024 15 H 0.508371 1.962939 -1.234197 16 H -1.207389 1.324320 -1.234013 Interatomic distance matrix, Angstrom [[0. 2.8558701 1.37855744 2.43478039 2.27161401 3.01752371 1.08565115 1.08240526 3.93662469 2.67650519 2.12959401 3.38845326 2.52691598 2.53836714 3.66533074 3.67308986] [2.8558701 0. 2.43477936 1.37855672 3.01755783 2.27163477 3.93662439 2.67650545 1.08565155 1.08240512 3.38845185 2.1295937 3.66536638 3.67312578 2.52692551 2.53837518] [1.37855744 2.43477936 0. 1.41033496 2.90143438 3.21971978 2.14155226 2.14131305 3.41426325 2.74669456 1.0875886 2.14785041 3.54149438 2.97429158 4.00291953 3.51099191] [2.43478039 1.37855672 1.41033496 0. 3.21973917 2.9014388 3.4142632 2.74669533 2.14155286 2.14131284 2.1478499 1.08758888 4.00294159 3.51101774 3.54149128 2.97428678] [2.27161401 3.01755783 2.90143438 3.21973917 0. 1.38146161 2.74366976 2.42365232 3.80186291 2.96187886 3.58886661 4.02992268 1.08495712 1.08310807 2.14176202 2.14070505] [3.01752371 2.27163477 3.21971978 2.9014388 1.38146161 0. 3.80182218 2.96185125 2.74370556 2.42366181 4.02990067 3.58887867 2.14176094 2.14070641 1.08495701 1.08310771] [1.08565115 3.93662439 2.14155226 3.4142632 2.74366976 3.80182218 0. 1.82415141 5.0136643 3.72115701 2.45417027 4.2682409 2.77198173 2.73110266 4.47878803 4.45339395] [1.08240526 2.67650545 2.14131305 2.74669533 2.42365232 2.96185125 1.82415141 0. 3.72115722 2.09816257 3.07811191 3.81814317 2.37889621 3.0706873 3.29213565 3.82195611] [3.93662469 1.08565155 3.41426325 2.14155286 3.80186291 2.74370556 5.0136643 3.72115722 0. 1.82415095 4.26824072 2.45417139 4.47882882 4.45343562 2.77200874 2.7311293 ] [2.67650519 1.08240512 2.74669456 2.14131284 2.96187886 2.42366181 3.72115701 2.09816257 1.82415095 0. 3.81814212 3.07811199 3.29216886 3.82198494 2.37889569 3.07068582] [2.12959401 3.38845185 1.0875886 2.1478499 3.58886661 4.02990067 2.45417027 3.07811191 4.26824072 3.81814212 0. 2.43233779 4.27189458 3.34164215 4.92473251 4.14361813] [3.38845326 2.1295937 2.14785041 1.08758888 4.02992268 3.58887867 4.2682409 3.81814317 2.45417139 3.07811199 2.43233779 0. 4.92475585 4.14364646 4.27189942 3.34164716] [2.52691598 3.66536638 3.54149438 4.00294159 1.08495712 2.14176094 2.77198173 2.37889621 4.47882882 3.29216886 4.27189458 4.92475585 0. 1.83075473 2.46840765 3.07307328] [2.53836714 3.67312578 2.97429158 3.51101774 1.08310807 2.14070641 2.73110266 3.0706873 4.45343562 3.82198494 3.34164215 4.14364646 1.83075473 0. 3.07307509 2.46803695] [3.66533074 2.52692551 4.00291953 3.54149128 2.14176202 1.08495701 4.47878803 3.29213565 2.77200874 2.37889569 4.92473251 4.27189942 2.46840765 3.07307509 0. 1.83075515] [3.67308986 2.53837518 3.51099191 2.97428678 2.14070505 1.08310771 4.45339395 3.82195611 2.7311293 3.07068582 4.14361813 3.34164716 3.07307328 2.46803695 1.83075515 0. ]] Energy: -234.231591 Hartree Energy gradients, Hartree/Angstrom 1 C -0.003929 0.005197 -0.001788 2 C -0.003930 0.005197 0.001788 3 C 0.000938 -0.005886 -0.013226 4 C 0.000939 -0.005887 0.013226 5 C 0.001886 -0.009283 0.004278 6 C 0.001886 -0.009286 -0.004277 7 H 0.001952 -0.001962 0.003895 8 H 0.005041 -0.001029 0.002670 9 H 0.001952 -0.001962 -0.003896 10 H 0.005042 -0.001029 -0.002670 11 H -0.002621 -0.001652 0.003089 12 H -0.002621 -0.001652 -0.003089 13 H -0.000974 0.007713 0.002040 14 H -0.002293 0.006904 0.001149 15 H -0.000974 0.007713 -0.002040 16 H -0.002293 0.006904 -0.001148 Energy gradients norm: 0.033424 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 99 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.481686 -0.550534 1.417649 2 C 0.481686 -0.550532 -1.417603 3 C -0.283886 -1.445760 0.706884 4 C -0.283886 -1.445759 -0.706839 5 C -0.273976 1.448933 0.689025 6 C -0.273974 1.448939 -0.689038 7 H 0.386466 -0.478004 2.494756 8 H 1.430942 -0.215511 1.024437 9 H 0.386464 -0.477998 -2.494710 10 H 1.430942 -0.215508 -1.024391 11 H -1.058289 -2.008024 1.219013 12 H -1.058289 -2.008023 -1.218969 13 H 0.512935 1.952984 1.236190 14 H -1.201730 1.315096 1.230608 15 H 0.512939 1.952991 -1.236200 16 H -1.201727 1.315104 -1.230622 Interatomic distance matrix, Angstrom [[0. 2.83525216 1.37576082 2.42919291 2.25827031 3.00117348 1.08373761 1.08071403 3.91418969 2.64137941 2.12961453 3.38342311 2.51027952 2.51981138 3.64849661 3.65072922] [2.83525216 0. 2.42919289 1.37576086 3.00112735 2.25825387 3.91418981 2.64137922 1.08373763 1.08071403 3.38342308 2.12961466 3.64844937 3.65068154 2.51028113 2.51980892] [1.37576082 2.42919289 0. 1.41372268 2.89476459 3.2137167 2.14065641 2.13424146 3.41117783 2.72973669 1.08541126 2.15052273 3.53079971 2.95618826 3.99524876 3.49552986] [2.42919291 1.37576086 1.41372268 0. 3.21368525 2.89476908 3.41117742 2.72973631 2.14065722 2.13424202 2.15052269 1.08541125 3.99521408 3.49549058 3.53081509 2.95620401] [2.25827031 3.00112735 2.89476459 3.21368525 0. 1.37806301 2.72211916 2.40616328 3.77960466 2.93477471 3.58421322 4.02568339 1.08290665 1.08256698 2.14004699 2.13627644] [3.00117348 2.25825387 3.2137167 2.89476908 1.37806301 0. 3.77966037 2.93481306 2.72207902 2.40615511 4.02571743 3.5842095 2.14004438 2.13627819 1.08290673 1.082567 ] [1.08373761 3.91418981 2.14065641 3.41117742 2.72211916 3.77966037 0. 1.82254589 4.98946597 3.68024835 2.4608529 4.2684922 2.74038034 2.70843939 4.45485856 4.42899914] [1.08071403 2.64137922 2.13424146 2.72973631 2.40616328 2.93481306 1.82254589 0. 3.680248 2.04882724 3.07363524 3.8002944 2.36430671 3.05224979 3.26429319 3.78932976] [3.91418969 1.08373763 3.41117783 2.14065722 3.77960466 2.72207902 4.98946597 3.680248 0. 1.8225455 4.26849273 2.46085415 4.45480407 4.42894309 2.74035625 2.70840978] [2.64137941 1.08071403 2.72973669 2.13424202 2.93477471 2.40615511 3.68024835 2.04882724 1.8225455 0. 3.8002948 3.07363579 3.2642484 3.7892911 2.36431454 3.05225323] [2.12961453 3.38342308 1.08541126 2.15052269 3.58421322 4.02571743 2.4608529 3.07363524 4.26849273 3.8002948 0. 2.43798192 4.2612937 3.32623461 4.91797424 4.13091588] [3.38342311 2.12961466 2.15052273 1.08541125 4.02568339 3.5842095 4.2684922 3.8002944 2.46085415 3.07363579 2.43798192 0. 4.91793872 4.13087344 4.26130093 3.32624084] [2.51027952 3.64844937 3.53079971 3.99521408 1.08290665 2.14004438 2.74038034 2.36430671 4.45480407 3.2642484 4.2612937 4.91793872 0. 1.82948365 2.47238958 3.07117568] [2.51981138 3.65068154 2.95618826 3.49549058 1.08256698 2.13627819 2.70843939 3.05224979 4.42894309 3.7892911 3.32623461 4.13087344 1.82948365 0. 3.07117878 2.46122961] [3.64849661 2.51028113 3.99524876 3.53081509 2.14004699 1.08290673 4.45485856 3.26429319 2.74035625 2.36431454 4.91797424 4.26130093 2.47238958 3.07117878 0. 1.82948404] [3.65072922 2.51980892 3.49552986 2.95620401 2.13627644 1.082567 4.42899914 3.78932976 2.70840978 3.05225323 4.13091588 3.32624084 3.07117568 2.46122961 1.82948404 0. ]] Energy: -234.232056 Hartree Energy gradients, Hartree/Angstrom 1 C -0.004793 0.002526 -0.003528 2 C -0.004792 0.002525 0.003530 3 C 0.001315 -0.003984 -0.004041 4 C 0.001316 -0.003983 0.004041 5 C 0.003449 -0.006697 -0.001030 6 C 0.003452 -0.006692 0.001027 7 H 0.001919 -0.001317 0.001502 8 H 0.002946 -0.000977 0.001995 9 H 0.001919 -0.001315 -0.001502 10 H 0.002946 -0.000976 -0.001996 11 H -0.000815 -0.000548 0.001669 12 H -0.000815 -0.000548 -0.001669 13 H -0.002412 0.005450 0.001137 14 H -0.001611 0.005542 0.000771 15 H -0.002412 0.005451 -0.001138 16 H -0.001611 0.005542 -0.000770 Energy gradients norm: 0.021413 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 100 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.480895 -0.539378 1.421605 2 C 0.480842 -0.539479 -1.420068 3 C -0.295041 -1.422878 0.708041 4 C -0.295062 -1.422944 -0.706372 5 C -0.268994 1.444178 0.688647 6 C -0.269137 1.443794 -0.689031 7 H 0.380294 -0.460262 2.496686 8 H 1.427626 -0.208348 1.022479 9 H 0.380209 -0.460662 -2.495155 10 H 1.427639 -0.208490 -1.021043 11 H -1.075000 -1.980186 1.214626 12 H -1.075041 -1.980270 -1.212897 13 H 0.527905 1.930403 1.235254 14 H -1.191957 1.291643 1.231531 15 H 0.527672 1.929962 -1.235758 16 H -1.192153 1.291165 -1.231880 Interatomic distance matrix, Angstrom [[0. 2.84167328 1.37543574 2.4312727 2.24366972 2.99170559 1.08267182 1.07943613 3.91884441 2.6405185 2.13062891 3.38196831 2.47724722 2.48740846 3.62786498 3.63193595] [2.84167328 0. 2.43130386 1.37546371 2.99062325 2.2428223 3.918845 2.64047058 1.08265881 1.07944426 3.38199642 2.13062728 3.62674321 3.63073573 2.47675147 2.48708314] [1.37543574 2.43130386 0. 1.41441339 2.86723986 3.18908903 2.14055058 2.13108855 3.41207956 2.72618696 1.0842312 2.14687889 3.4928052 2.90639363 3.96191185 3.45458141] [2.4312727 1.37546371 1.41441339 0. 3.18859625 2.86690719 3.41210246 2.72613777 2.14049558 2.13110673 2.14687178 1.08422628 3.96132855 3.45381967 3.49272323 2.90642678] [2.24366972 2.99062325 2.86723986 3.18859625 0. 1.37767848 2.70508188 2.39182017 3.76649366 2.92111541 3.55704522 3.99905321 1.08177723 1.08159694 2.13869067 2.13636593] [2.99170559 2.2428223 3.18908903 2.86690719 1.37767848 0. 3.76775519 2.92195864 2.7038276 2.39151058 3.99962093 3.55642096 2.13891053 2.13618994 1.08174541 1.08163705] [1.08267182 3.918845 2.14055058 3.41210246 2.70508188 3.76775519 0. 1.82582897 4.99184046 3.67895811 2.46408738 4.26490662 2.70707906 2.67240725 4.43463922 4.40934064] [1.07943613 2.64047058 2.13108855 2.72613777 2.39182017 2.92195864 1.82582897 0. 3.67892534 2.04352145 3.07237236 3.79472782 2.33002689 3.02587069 3.23757924 3.7674811 ] [3.91884441 1.08265881 3.41207956 2.14049558 3.76649366 2.7038276 4.99184046 3.67892534 0. 1.82584418 4.26486418 2.46397006 4.43339097 4.40800037 2.70608675 2.67153218] [2.6405185 1.07944426 2.72618696 2.13110673 2.92111541 2.39151058 3.67895811 2.04352145 1.82584418 0. 3.79477621 3.07236411 3.2365507 3.7665335 2.33002605 3.02600882] [2.13062891 3.38199642 1.0842312 2.14687178 3.55704522 3.99962093 2.46408738 3.07237236 4.26486418 3.79477621 0. 2.42752348 4.22639799 3.27396246 4.88489494 4.08666836] [3.38196831 2.13062728 2.14687889 1.08422628 3.99905321 3.55642096 4.26490662 3.79472782 2.46397006 3.07236411 2.42752348 0. 4.88428549 4.0858672 4.22600553 3.27358577] [2.47724722 3.62674321 3.4928052 3.96132855 1.08177723 2.13891053 2.70707906 2.33002689 4.43339097 3.2365507 4.22639799 4.88428549 0. 1.83465441 2.47101229 3.07473153] [2.48740846 3.63073573 2.90639363 3.45381967 1.08159694 2.13618994 2.67240725 3.02587069 4.40800037 3.7665335 3.27396246 4.0858672 1.83465441 0. 3.07442539 2.46341083] [3.62786498 2.47675147 3.96191185 3.49272323 2.13869067 1.08174541 4.43463922 3.23757924 2.70608675 2.33002605 4.88489494 4.22600553 2.47101229 3.07442539 0. 1.83463126] [3.63193595 2.48708314 3.45458141 2.90642678 2.13636593 1.08163705 4.40934064 3.7674811 2.67153218 3.02600882 4.08666836 3.27358577 3.07473153 2.46341083 1.83463126 0. ]] Energy: -234.232618 Hartree Energy gradients, Hartree/Angstrom 1 C -0.002553 0.002383 -0.000474 2 C -0.002529 0.002362 0.000490 3 C 0.000248 -0.001443 -0.000314 4 C 0.000205 -0.001421 0.000322 5 C 0.002357 -0.003890 -0.000263 6 C 0.002269 -0.003835 0.000225 7 H 0.001037 -0.000961 0.000400 8 H 0.000695 -0.000400 0.000977 9 H 0.001015 -0.000946 -0.000381 10 H 0.000693 -0.000381 -0.000965 11 H 0.000115 -0.000338 0.000354 12 H 0.000119 -0.000334 -0.000356 13 H -0.001231 0.002227 0.000225 14 H -0.000579 0.002386 0.000257 15 H -0.001252 0.002213 -0.000168 16 H -0.000610 0.002377 -0.000328 Energy gradients norm: 0.010140 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 101 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.495783 -0.537524 1.414647 2 C 0.495926 -0.536656 -1.416944 3 C -0.292896 -1.413691 0.704838 4 C -0.292679 -1.413532 -0.707592 5 C -0.260020 1.431539 0.686165 6 C -0.259847 1.430112 -0.692704 7 H 0.391268 -0.445815 2.488113 8 H 1.443743 -0.217177 1.010080 9 H 0.392462 -0.445313 -2.490529 10 H 1.444152 -0.217625 -1.011918 11 H -1.081301 -1.957860 1.212073 12 H -1.081147 -1.957491 -1.214848 13 H 0.541492 1.910219 1.232160 14 H -1.179962 1.264239 1.229147 15 H 0.541111 1.909098 -1.239289 16 H -1.180097 1.263138 -1.235256 Interatomic distance matrix, Angstrom [[0. 2.8315912 1.37604949 2.42754179 2.23139757 2.98051948 1.08243388 1.0793163 3.90763037 2.62487304 2.13203739 3.37894367 2.45496245 2.46756675 3.60990171 3.61565322] [2.8315912 0. 2.42763075 1.37622316 2.97797136 2.22797942 3.90751518 2.62504626 1.08241962 1.07933266 3.37923034 2.13231656 3.60652564 3.61297984 2.45261369 2.46603387] [1.37604949 2.42763075 0. 1.41242988 2.84548099 3.16882126 2.14124577 2.13089959 3.40849557 2.71940521 1.08396896 2.14528641 3.46736953 2.86933711 3.93905089 3.42293821] [2.42754179 1.37622316 1.41242988 0. 3.16828857 2.84387205 3.4083408 2.7197096 2.14143207 2.13058455 2.14553747 1.08391993 3.93774047 3.42179592 3.46666621 2.86888562] [2.23139757 2.97797136 2.84548099 3.16828857 0. 1.37886949 2.68247047 2.39290452 3.7469571 2.91674989 3.52691183 3.9716025 1.08151121 1.08125483 2.13944987 2.13699779] [2.98051948 2.22797942 3.16882126 2.84387205 1.37886949 0. 3.74975252 2.91809018 2.67860009 2.39176638 3.97257015 3.52463059 2.13956718 2.13720264 1.08153443 1.08125031] [1.08243388 3.90751518 2.14124577 3.4083408 2.68247047 3.74975252 0. 1.82881389 4.97864164 3.66208339 2.46637698 4.26205255 2.67411323 2.64159842 4.41152912 4.38784502] [1.0793163 2.62504626 2.13089959 2.7197096 2.39290452 2.91809018 1.82881389 0. 3.66217093 2.02199834 3.07353574 3.78867588 2.32146329 3.02099504 3.22419736 3.75731298] [3.90763037 1.08241962 3.40849557 2.14143207 3.7469571 2.67860009 4.97864164 3.66217093 0. 1.82871026 4.26251548 2.46689427 4.40785107 4.3853248 2.67038293 2.63959387] [2.62487304 1.07933266 2.71940521 2.13058455 2.91674989 2.39176638 3.66208339 2.02199834 1.82871026 0. 3.78846527 3.07334495 3.22155295 3.75556516 2.32166512 3.02145997] [2.13203739 3.37923034 1.08396896 2.14553747 3.52691183 3.97257015 2.46637698 3.07353574 4.26251548 3.78846527 0. 2.42692179 4.19474643 3.22365485 4.85744355 4.04648176] [3.37894367 2.13231656 2.14528641 1.08391993 3.9716025 3.52463059 4.26205255 3.78867588 2.46689427 3.07334495 2.42692179 0. 4.85592326 4.04504962 4.19318802 3.22221404] [2.45496245 3.60652564 3.46736953 3.93774047 1.08151121 2.13956718 2.67411323 2.32146329 4.40785107 3.22155295 4.19474643 4.85592326 0. 1.83866866 2.47144916 3.07745397] [2.46756675 3.61297984 2.86933711 3.42179592 1.08125483 2.13720264 2.64159842 3.02099504 4.3853248 3.75556516 3.22365485 4.04504962 1.83866866 0. 3.07751683 2.46440354] [3.60990171 2.45261369 3.93905089 3.46666621 2.13944987 1.08153443 4.41152912 3.22419736 2.67038293 2.32166512 4.85744355 4.19318802 2.47144916 3.07751683 0. 1.83843257] [3.61565322 2.46603387 3.42293821 2.86888562 2.13699779 1.08125031 4.38784502 3.75731298 2.63959387 3.02145997 4.04648176 3.22221404 3.07745397 2.46440354 1.83843257 0. ]] Energy: -234.232733 Hartree Energy gradients, Hartree/Angstrom 1 C -0.000194 0.000583 -0.000442 2 C -0.000200 0.000611 0.000327 3 C -0.000251 -0.000184 -0.000101 4 C -0.000157 -0.000047 0.000122 5 C 0.000251 -0.000773 0.000146 6 C 0.000207 -0.000683 -0.000157 7 H 0.000042 -0.000108 0.000046 8 H 0.000218 -0.000054 -0.000014 9 H 0.000065 -0.000050 -0.000025 10 H 0.000187 -0.000060 0.000061 11 H 0.000051 -0.000066 0.000055 12 H 0.000075 -0.000052 0.000038 13 H -0.000023 0.000230 -0.000129 14 H -0.000144 0.000215 0.000021 15 H -0.000006 0.000217 0.000083 16 H -0.000122 0.000219 -0.000031 Energy gradients norm: 0.001688 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 102 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.498340 -0.533554 1.414988 2 C 0.494782 -0.537960 -1.417905 3 C -0.290177 -1.411968 0.706863 4 C -0.291774 -1.414234 -0.705218 5 C -0.258338 1.429698 0.686957 6 C -0.259363 1.428193 -0.692409 7 H 0.395310 -0.438936 2.488282 8 H 1.446196 -0.215876 1.008381 9 H 0.386192 -0.448623 -2.491164 10 H 1.444654 -0.217595 -1.017991 11 H -1.078773 -1.955345 1.214295 12 H -1.081061 -1.958508 -1.211336 13 H 0.542357 1.909412 1.233361 14 H -1.178383 1.262236 1.229428 15 H 0.540917 1.907182 -1.239762 16 H -1.179880 1.260230 -1.234217 Interatomic distance matrix, Angstrom [[0. 2.83289783 1.37652154 2.42799282 2.22642083 2.97719433 1.08237193 1.07920245 3.90868445 2.62958604 2.13285087 3.37973003 2.45010359 2.46387744 3.60648052 3.6128059 ] [2.83289783 0. 2.42789771 1.37639001 2.97813925 2.22729386 3.90870759 2.62598333 1.08243232 1.07926884 3.37839181 2.13164432 3.60847606 3.61227869 2.45205669 2.46408648] [1.37652154 2.42789771 0. 1.41208331 2.84191415 3.16629528 2.14246101 2.12991541 3.40776836 2.72236753 1.08380328 2.14562069 3.4643724 2.86589394 3.93660024 3.42052635] [2.42799282 1.37639001 1.41208331 0. 3.16657892 2.84264126 3.40906635 2.71901121 2.14047818 2.13188974 2.14399126 1.08414147 3.93706544 3.41941852 3.46567697 2.86728636] [2.22642083 2.97813925 2.84191415 3.16657892 0. 1.37936738 2.67653125 2.39095488 3.74752825 2.91900766 3.52274224 3.96992809 1.08157049 1.08111054 2.13987105 2.13749102] [2.97719433 2.22729386 3.16629528 2.84264126 1.37936738 0. 3.74587264 2.91626163 2.67856346 2.39129598 3.9692923 3.52338144 2.14077419 2.13672592 1.08142189 1.08125818] [1.08237193 3.90870759 2.14246101 3.40906635 2.67653125 3.74587264 0. 1.82872174 4.9794643 3.66661468 2.46889849 4.26332524 2.66668081 2.63727215 4.4072423 4.38467594] [1.07920245 2.62598333 2.12991541 2.71901121 2.39095488 2.91626163 1.82872174 0. 3.66395963 2.02637317 3.07304718 3.78826257 2.32042874 3.02027948 3.22196462 3.75558364] [3.90868445 1.08243232 3.40776836 2.14047818 3.74752825 2.67856346 4.9794643 3.66395963 0. 1.82864926 4.25990155 2.46384687 4.41098671 4.38380442 2.67203379 2.63679289] [2.62958604 1.07926884 2.72236753 2.13188974 2.91900766 2.39129598 3.66661468 2.02637317 1.82864926 0. 3.79085191 3.07366134 3.22596971 3.75780686 2.31961227 3.01975155] [2.13285087 3.37839181 1.08380328 2.14399126 3.52274224 3.9692923 2.46889849 3.07304718 4.25990155 3.79085191 0. 2.42563408 4.19103426 3.2191572 4.85436956 4.04293834] [3.37973003 2.13164432 2.14562069 1.08414147 3.96992809 3.52338144 4.26332524 3.78826257 2.46384687 3.07366134 2.42563408 0. 4.85518565 4.04227538 4.19227565 3.22033553] [2.45010359 3.60847606 3.4643724 3.93706544 1.08157049 2.14077419 2.66668081 2.32042874 4.41098671 3.22596971 4.19103426 4.85518565 0. 1.83842247 2.47312446 3.07838839] [2.46387744 3.61227869 2.86589394 3.41941852 1.08111054 2.13672592 2.63727215 3.02027948 4.38380442 3.75780686 3.2191572 4.04227538 1.83842247 0. 3.07714946 2.46364627] [3.60648052 2.45205669 3.93660024 3.46567697 2.13987105 1.08142189 4.4072423 3.22196462 2.67203379 2.31961227 4.85436956 4.19227565 2.47312446 3.07714946 0. 1.83840123] [3.6128059 2.46408648 3.42052635 2.86728636 2.13749102 1.08125818 4.38467594 3.75558364 2.63679289 3.01975155 4.04293834 3.22033553 3.07838839 2.46364627 1.83840123 0. ]] Energy: -234.232732 Hartree Energy gradients, Hartree/Angstrom 1 C -0.000023 0.000123 0.000410 2 C 0.000009 -0.000038 0.000378 3 C 0.000120 0.000154 0.000029 4 C -0.000114 -0.000096 -0.000013 5 C 0.000082 -0.000007 0.000024 6 C -0.000029 -0.000181 -0.000006 7 H 0.000131 0.000146 0.000005 8 H -0.000103 -0.000098 -0.000092 9 H -0.000120 -0.000152 0.000018 10 H 0.000064 0.000099 -0.000125 11 H 0.000101 0.000022 -0.000334 12 H -0.000095 -0.000029 -0.000326 13 H 0.000080 0.000003 0.000134 14 H 0.000049 0.000028 -0.000124 15 H -0.000072 0.000016 0.000148 16 H -0.000081 0.000011 -0.000126 Energy gradients norm: 0.000947 Hartree/Angstrom WARNING: Uncertainty is too high for selected UAIQM method ------------------------------------------------------------------------------ Iteration 103 ------------------------------------------------------------------------------ Molecule with 16 atom(s): C, C, C, C, C, C, H, H, H, H, H, H, H, H, H, H XYZ coordinates, Angstrom 1 C 0.498489 -0.533809 1.414593 2 C 0.496069 -0.538441 -1.418130 3 C -0.289653 -1.412851 0.706892 4 C -0.290552 -1.414589 -0.705153 5 C -0.258808 1.428274 0.687435 6 C -0.257494 1.428890 -0.691943 7 H 0.394710 -0.439735 2.487889 8 H 1.446782 -0.216255 1.008813 9 H 0.387659 -0.447987 -2.491306 10 H 1.445872 -0.218418 -1.017758 11 H -1.078369 -1.955868 1.215071 12 H -1.079920 -1.958882 -1.210595 13 H 0.540948 1.908739 1.233932 14 H -1.179298 1.260319 1.229578 15 H 0.543370 1.907428 -1.239435 16 H -1.177477 1.260582 -1.233929 Interatomic distance matrix, Angstrom [[0. 2.83272781 1.37648914 2.42727824 2.22531523 2.97677513 1.08239801 1.07923962 3.90841334 2.62932262 2.13273081 3.37843462 2.44958764 2.46335019 3.606316 3.61155977] [2.83272781 0. 2.42851215 1.3764967 2.97845843 2.22836172 3.90858105 2.62634974 1.08242376 1.0792763 3.37960045 2.13177506 3.60889743 3.61285924 2.452844 2.46397473] [1.37648914 2.42851215 0. 1.41204641 2.84135914 3.16753268 2.14178887 2.13030635 3.40854597 2.72270721 1.08405972 2.14462822 3.46419196 2.86539801 3.93781239 3.42085634] [2.42727824 1.3764967 1.41204641 0. 3.1657826 2.84370128 3.40814375 2.71882543 2.1411753 2.13159844 2.14497024 1.08389574 3.93648947 3.41879894 3.46650775 2.86753886] [2.22531523 2.97845843 2.84135914 3.1657826 0. 1.37937903 2.67547795 2.39098295 3.74735532 2.91979678 3.52171783 3.96857289 1.08125642 1.08140148 2.14147308 2.13628411] [2.97677513 2.22836172 3.16753268 2.84370128 1.37937903 0. 3.74545934 2.91609865 2.6789169 2.39190995 3.97078324 3.52453971 2.13933699 2.13784513 1.08172536 1.08094562] [1.08239801 3.90858105 2.14178887 3.40814375 2.67547795 3.74545934 0. 1.82878773 4.97920737 3.666536 2.46752717 4.2615881 2.66629363 2.63648164 4.40729185 4.38346663] [1.07923962 2.62634974 2.13030635 2.71882543 2.39098295 2.91609865 1.82878773 0. 3.66418827 2.0265727 3.07330165 3.78771003 2.32095086 3.02081202 3.22192518 3.75468677] [3.90841334 1.08242376 3.40854597 2.1411753 3.74735532 2.6789169 4.97920737 3.66418827 0. 1.82862212 4.2614751 2.46511915 4.41078873 4.38390722 2.67196651 2.63625839] [2.62932262 1.0792763 2.72270721 2.13159844 2.91979678 2.39190995 3.666536 2.0265727 1.82862212 0. 3.79157573 3.07343866 3.22704114 3.75881614 2.32010115 3.0192927 ] [2.13273081 3.37960045 1.08405972 2.14497024 3.52171783 3.97078324 2.46752717 3.07330165 4.2614751 3.79157573 0. 2.42566818 4.19019396 3.21780285 4.85589201 4.04388016] [3.37843462 2.13177506 2.14462822 1.08389574 3.96857289 3.52453971 4.2615881 3.78771003 2.46511915 3.07343866 2.42566818 0. 4.85401056 4.04073956 4.19335812 3.22102613] [2.44958764 3.60889743 3.46419196 3.93648947 1.08125642 2.13933699 2.66629363 2.32095086 4.41078873 3.22704114 4.19019396 4.85401056 0. 1.8383994 2.4733694 3.07626857] [2.46335019 3.61285924 2.86539801 3.41879894 1.08140148 2.13784513 2.63648164 3.02081202 4.38390722 3.75881614 3.21780285 4.04073956 1.8383994 0. 3.07934419 2.46350692] [3.606316 2.452844 3.93781239 3.46650775 2.14147308 1.08172536 4.40729185 3.22192518 2.67196651 2.32010115 4.85589201 4.19335812 2.4733694 3.07934419 0. 1.83841077] [3.61155977 2.46397473 3.42085634 2.86753886 2.13628411 1.08094562 4.38346663 3.75468677 2.63625839 3.0192927 4.04388016 3.22102613 3.07626857 2.46350692 1.83841077 0. ]] Energy: -234.232732 Hartree Energy gradients, Hartree/Angstrom 1 C -0.000034 0.000027 -0.000044 2 C -0.000002 0.000076 -0.000024 3 C -0.000030 -0.000052 0.000067 4 C 0.000049 -0.000029 0.000125 5 C -0.000176 -0.000106 0.000046 6 C 0.000225 0.000053 -0.000009 7 H 0.000014 0.000043 -0.000009 8 H -0.000036 -0.000058 -0.000066 9 H -0.000037 -0.000006 -0.000006 10 H 0.000061 0.000026 -0.000099 11 H -0.000112 -0.000067 0.000038 12 H 0.000098 0.000086 0.000032 13 H -0.000177 -0.000111 -0.000341 14 H -0.000210 -0.000063 0.000309 15 H 0.000159 0.000128 -0.000340 16 H 0.000207 0.000054 0.000321 Energy gradients norm: 0.000899 Hartree/Angstrom Iteration Energy (Hartree) 1 -234.2311071894188 2 -234.2311080321117 3 -234.2311057818552 4 -234.2311036424190 5 -234.2311105117206 6 -234.2311058307600 7 -234.2311078809245 8 -234.2311080335087 9 -234.2311057789448 10 -234.2311036416041 11 -234.2311105107893 12 -234.2311078790619 13 -234.2311058335540 14 -234.2311073258790 15 -234.2311065813609 16 -234.2311113584567 17 -234.2311025784526 18 -234.2311174735692 19 -234.2310962203639 20 -234.2311073205239 21 -234.2311065831071 22 -234.2311113549643 23 -234.2311025718169 24 -234.2310962215281 25 -234.2311174712409 26 -234.2311060191634 27 -234.2311077461167 28 -234.2311118223177 29 -234.2311024073555 30 -234.2311025094001 31 -234.2311112057067 32 -234.2311060209096 33 -234.2311077491435 34 -234.2311118239475 35 -234.2311024060750 36 -234.2311112069873 37 -234.2311025045107 38 -234.2311061070051 39 -234.2311082138622 40 -234.2311084097535 41 -234.2311058996995 42 -234.2311038383529 43 -234.2311101837224 44 -234.2311035785397 45 -234.2311105016824 46 -234.2311071363452 47 -234.2311071502987 48 -234.2311057158644 49 -234.2311085570292 50 -234.2311061106140 51 -234.2311082172382 52 -234.2311084182519 53 -234.2311059058695 54 -234.2311101844209 55 -234.2311038340456 56 -234.2311035778413 57 -234.2311105024973 58 -234.2311071413511 59 -234.2311071433137 60 -234.2311085571456 61 -234.2311057098108 62 -234.2311091963129 63 -234.2311049762428 64 -234.2311084064982 65 -234.2311058212742 66 -234.2311050418466 67 -234.2311092019243 68 -234.2311091932861 69 -234.2311049735653 70 -234.2311084099906 71 -234.2311058190623 72 -234.2311092011094 73 -234.2311050417302 74 -234.2311070608052 75 -234.2311070743744 76 -234.2311025374545 77 -234.2311117143528 78 -234.2311055613256 79 -234.2311086662427 80 -234.2311088075431 81 -234.2311052694403 82 -234.2311035372557 83 -234.2311107858488 84 -234.2311060768736 85 -234.2311081524238 86 -234.2311070631335 87 -234.2311070808936 88 -234.2311025347769 89 -234.2311117166811 90 -234.2311086689202 91 -234.2311055599286 92 -234.2311088089400 93 -234.2311052708372 94 -234.2311035310857 95 -234.2311107837533 96 -234.2311081492806 97 -234.2311060734975 98 -234.2315907785240 99 -234.2320560058149 100 -234.2326179226372 101 -234.2327334954387 102 -234.2327315894693 103 -234.2327316050199 Final properties of molecule 1 Selected UAIQM method: uaiqm_gfn2xtbstar@cc Selected version: 20240106 Standard deviation of ML contribution : 0.00199302 Hartree 1.25064 kcal/mol Baseline contribution : -17.80157270 Hartree NN contribution : -216.42924217 Hartree D4 contribution : -0.00191674 Hartree Total energy : -234.23273161 Hartree ============================================================================== Wall-clock time: 34.71 s (0.58 min, 0.01 hours) MLatom terminated on 04.07.2024 at 20:48:21 ==============================================================================