!---------------------------------------------------------------------------! ! ! ! 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 19:58:45 with the following options: /export/home/xacscloud/mlatom_versions/mlatom/shell_cmd.py 2024-07-04_1958.inp Input file content: ______________________________________________________________________________ freq uaiqm xyzfile='16 C 1.4096977841997 0.2581937004732 -0.7175535845523 C 1.4660367142788 0.2474037703284 0.6610516220746 C -0.5235158535974 -0.4674670238189 -1.3949749620275 C -0.5479704871189 -0.4987684478341 1.4385379747850 C -1.4051049075857 0.3177290578644 -0.6816049419544 C -1.4048137454956 0.3089468383024 0.7306391327953 H 1.8922900243596 -0.5276950968153 -1.2826092141513 H 1.2585720687401 1.1936484274188 -1.2384611736154 H 1.2991913337621 1.1547947363932 1.2246041827898 H 1.9256875436548 -0.5763332751751 1.1899268922478 H -0.2354517867872 -1.4327662479643 -1.0063781335731 H -0.4469442006068 -0.3620251298363 -2.4698298912429 H -0.4410135847035 -0.3954409397520 2.5104614062384 H -0.2161022901194 -1.4364805752243 1.0207942267117 H -1.9383589257504 1.1171970462571 -1.1833893575137 H -1.9435091724556 1.0980984585557 1.2423216601504 ' ______________________________________________________________________________ ============================================================================== ****************************************************************************** You are going to use feature(s) listed below. Please cite corresponding work(s) in your paper: PySCF program: Q. Sun, et al. J. Chem. Phys. 2020, 153, 024109 Q. Sun, et al. WIREs Comput. Mol. Sci. 2018, 8, e1340 Q. Sun, J. Comp. Chem. 2015, 36, 1664 ****************************************************************************** WARNING: Uncertainty is too high for selected UAIQM method * warning * 1 negative frequencies found, remove them before thermochemistry calculation Enthalpy components at T = 298.15 K: =============================== E_pot -6373.797 eV E_ZPE 3.764 eV Cv_trans (0->T) 0.039 eV Cv_rot (0->T) 0.039 eV Cv_vib (0->T) 0.110 eV (C_v -> C_p) 0.026 eV ------------------------------- H -6369.820 eV =============================== Entropy components at T = 298.15 K and P = 101325.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0016980 eV/K 0.506 eV S_rot 0.0011523 eV/K 0.344 eV S_elec 0.0000000 eV/K 0.000 eV S_vib 0.0006524 eV/K 0.195 eV S (1 bar -> P) -0.0000011 eV/K -0.000 eV ------------------------------------------------- S 0.0035017 eV/K 1.044 eV ================================================= Free energy components at T = 298.15 K and P = 101325.0 Pa: ======================= H -6369.820 eV -T*S -1.044 eV ----------------------- G -6370.864 eV ======================= Enthalpy components at T = 298.15 K: =============================== E_pot -6373.797 eV E_ZPE 3.764 eV Cv_trans (0->T) 0.039 eV Cv_rot (0->T) 0.039 eV Cv_vib (0->T) 0.110 eV (C_v -> C_p) 0.026 eV ------------------------------- H -6369.820 eV =============================== Enthalpy components at T = 0.00 K: =============================== E_pot -6373.797 eV E_ZPE 3.764 eV Cv_trans (0->T) 0.000 eV Cv_rot (0->T) 0.000 eV Cv_vib (0->T) 0.000 eV (C_v -> C_p) 0.000 eV ------------------------------- H -6370.033 eV =============================== ============================================================================== Vibration analysis for molecule 1 ============================================================================== Multiplicity: 1 Rotational symmetry number: 1 This is a nonlinear molecule Mode Frequencies Reduced masses Force Constants (cm^-1) (AMU) (mDyne/A) 1 -595.8550 8.3903 -1.7551 2 58.0232 5.5888 0.0111 3 136.4999 2.0368 0.0224 4 259.4077 2.8780 0.1141 5 362.1625 3.5515 0.2745 6 377.9251 2.5546 0.2150 7 444.5292 2.3830 0.2774 8 568.6864 1.8833 0.3589 9 630.3325 1.0878 0.2546 10 668.9496 1.2013 0.3167 11 792.5143 1.2505 0.4628 12 806.2661 1.2002 0.4597 13 821.2286 1.1423 0.4539 14 847.1883 1.0367 0.4384 15 892.3353 1.2794 0.6002 16 919.1015 1.2897 0.6419 17 949.9016 1.3239 0.7038 18 979.9545 1.2011 0.6796 19 986.0784 1.1241 0.6440 20 1007.2971 1.1260 0.6731 21 1084.5788 1.7682 1.2255 22 1106.8350 1.5639 1.1288 23 1226.3995 1.4431 1.2788 24 1260.4395 1.7405 1.6292 25 1269.6102 1.4793 1.4049 26 1316.2794 1.5156 1.5472 27 1430.8725 1.1720 1.4138 28 1453.4074 1.1131 1.3854 29 1491.0953 1.5009 1.9661 30 1525.7780 1.5206 2.0857 31 1584.6883 2.4947 3.6911 32 1598.3325 2.5223 3.7965 33 3130.0059 1.0509 6.0661 34 3136.6128 1.0569 6.1264 35 3142.3491 1.0582 6.1566 36 3145.6240 1.0622 6.1924 37 3178.8420 1.0879 6.4770 38 3189.8622 1.0930 6.5525 39 3228.8430 1.1165 6.8582 40 3229.4655 1.1160 6.8574 41 3237.5456 1.1168 6.8970 42 3248.9148 1.1198 6.9639 ============================================================================== Thermochemistry for molecule 1 ============================================================================== Selected UAIQM method: uaiqm_gfn2xtbstar@cc Selected version: 20240106 Standard deviation of ML contribution : 0.00195483 Hartree 1.22667 kcal/mol Baseline contribution : -17.80140991 Hartree NN contribution : -216.42939583 Hartree D4 contribution : -0.00191630 Hartree Total energy : -234.23272204 Hartree ZPE-exclusive internal energy at 0 K: -234.23272 Hartree Zero-point vibrational energy : 0.13834 Hartree Internal energy at 0 K: -234.09438 Hartree Enthalpy at 298 K: -234.08656 Hartree Gibbs free energy at 298 K: -234.12493 Hartree Atomization enthalpy at 0 K: 2.99542 Hartree 1879.65671 kcal/mol ZPE-exclusive atomization energy at 0 K: 3.13376 Hartree 1966.46712 kcal/mol Heat of formation at 298 K: -0.56108 Hartree -352.08555 kcal/mol ============================================================================== Wall-clock time: 8.84 s (0.15 min, 0.00 hours) MLatom terminated on 04.07.2024 at 19:58:53 ==============================================================================