----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.6.1 (8d0f1dd) compiled by 'runner@Mac-1690902418499.local' on 2023-08-01 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2024/12/19 at 14:29:41.865 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb h2o.xyz --opt coordinate file : h2o.xyz omp threads : 10 ID Z sym. atoms 1 8 O 1 2 1 H 2, 3 molecular fragmentation (1/2 indicates fragments): 112 # atoms in fragment 1/2: 2 1 fragment masses (1/2) : 17.01 1.01 CMA distance (Bohr) : 2.446 constraining FC (au) : 0.0500 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 ................................................... : SETUP : :.................................................: : # basis functions 6 : : # atomic orbitals 6 : : # shells 4 : : # electrons 8 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -4.9765712 -0.497657E+01 0.397E+00 6.28 0.0 T 2 -4.9863384 -0.976722E-02 0.171E+00 5.52 1.0 T 3 -4.9864509 -0.112418E-03 0.820E-01 5.46 1.0 T 4 -4.9864785 -0.276223E-04 0.683E-02 5.53 1.0 T 5 -4.9864765 0.195844E-05 0.478E-02 5.51 1.2 T 6 -4.9864796 -0.311285E-05 0.386E-03 5.53 15.0 T 7 -4.9864797 -0.192800E-07 0.513E-04 5.53 112.6 T 8 -4.9864797 -0.350621E-09 0.190E-05 5.53 3032.2 T *** convergence criteria satisfied after 8 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6359275 -17.3045 2 2.0000 -0.5393732 -14.6771 3 2.0000 -0.4718875 -12.8407 4 2.0000 -0.4243426 -11.5470 (HOMO) 5 -0.2212653 -6.0209 (LUMO) 6 -0.0925040 -2.5172 ------------------------------------------------------------- HL-Gap 0.2030773 Eh 5.5260 eV Fermi-level -0.3228040 Eh -8.7839 eV SCC (total) 0 d, 0 h, 0 min, 0.008 sec SCC setup ... 0 min, 0.001 sec ( 9.083%) Dispersion ... 0 min, 0.001 sec ( 9.147%) classical contributions ... 0 min, 0.000 sec ( 0.832%) integral evaluation ... 0 min, 0.001 sec ( 9.108%) iterations ... 0 min, 0.003 sec ( 39.846%) molecular gradient ... 0 min, 0.002 sec ( 28.185%) printout ... 0 min, 0.000 sec ( 3.652%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -4.984589600485 Eh :: :: gradient norm 0.159681776100 Eh/a0 :: :: HOMO-LUMO gap 5.526015916737 eV :: ::.................................................:: :: SCC energy -4.986479650453 Eh :: :: -> isotropic ES 0.032317265007 Eh :: :: -> anisotropic ES 0.004697929298 Eh :: :: -> anisotropic XC 0.001668512060 Eh :: :: -> dispersion -0.000198064292 Eh :: :: repulsion energy 0.001890050196 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 200 : : ANC micro-cycles 20 : : degrees of freedom 3 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maxmium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 0.0000000000000000 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.037320 0.373748 0.636087 Highest eigenvalues 0.000000 0.000000 0.000000 0.037320 0.373748 0.636087 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -4.9864797 -0.498648E+01 0.279E-07 5.53 0.0 T 2 -4.9864797 -0.532907E-14 0.746E-08 5.53 100000.0 T 3 -4.9864797 0.355271E-14 0.479E-08 5.53 100000.0 T SCC iter. ... 0 min, 0.001 sec gradient ... 0 min, 0.000 sec * total energy : -4.9845896 Eh change -0.3916867E-12 Eh gradient norm : 0.1596819 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.5423607 α lambda -0.7175220E-01 maximum displ.: 0.4198163 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.0560903 -0.505609E+01 0.117E+00 9.50 0.0 T 2 -5.0561635 -0.732038E-04 0.666E-01 9.44 1.0 T 3 -5.0561658 -0.236550E-05 0.746E-02 9.42 1.0 T 4 -5.0561679 -0.206984E-05 0.555E-03 9.44 10.4 T 5 -5.0561679 -0.318296E-08 0.218E-03 9.44 26.5 T 6 -5.0561679 -0.126812E-08 0.322E-04 9.44 179.4 T 7 -5.0561679 -0.327471E-11 0.124E-05 9.44 4664.0 T SCC iter. ... 0 min, 0.002 sec gradient ... 0 min, 0.000 sec * total energy : -5.0468337 Eh change -0.6224408E-01 Eh gradient norm : 0.1315493 Eh/α predicted -0.4642924E-01 ( -25.41%) displ. norm : 0.7757000 α lambda -0.1020332E+00 maximum displ.: 0.7742354 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.1542270 -0.515423E+01 0.326E+00 26.61 0.0 T 2 -5.1552125 -0.985550E-03 0.191E+00 26.39 1.0 T 3 -5.1556224 -0.409909E-03 0.325E-01 26.14 1.0 T 4 -5.1556359 -0.134847E-04 0.691E-02 26.27 1.0 T 5 -5.1556375 -0.155729E-05 0.237E-02 26.24 2.4 T 6 -5.1556375 -0.827051E-08 0.740E-04 26.24 78.0 T 7 -5.1556375 -0.161532E-09 0.166E-04 26.24 347.7 T SCC iter. ... 0 min, 0.002 sec gradient ... 0 min, 0.000 sec * total energy : -4.9138829 Eh change 0.1329508E+00 Eh gradient norm : 0.8176080 Eh/α predicted -0.8171380E-01 (-161.46%) displ. norm : 0.5002112 α lambda -0.4089273E+00 maximum displ.: 0.4943208 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.0989543 -0.509895E+01 0.229E+00 12.91 0.0 T 2 -5.0999219 -0.967589E-03 0.122E+00 13.17 1.0 T 3 -5.1000388 -0.116965E-03 0.271E-01 13.30 1.0 T 4 -5.1000513 -0.124614E-04 0.420E-02 13.24 1.4 T 5 -5.1000513 0.264554E-07 0.148E-02 13.23 3.9 T 6 -5.1000514 -0.158721E-06 0.556E-04 13.23 103.8 T 7 -5.1000514 0.436167E-10 0.433E-04 13.23 133.4 T SCC iter. ... 0 min, 0.002 sec gradient ... 0 min, 0.000 sec * total energy : -5.0671730 Eh change -0.1532901E+00 Eh gradient norm : 0.0313054 Eh/α predicted -0.2556228E+00 ( 66.76%) displ. norm : 0.2911050 α lambda -0.9031689E-02 maximum displ.: 0.2870003 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.0920709 -0.509207E+01 0.857E-01 13.03 0.0 T 2 -5.0923074 -0.236504E-03 0.431E-01 13.15 1.0 T 3 -5.0923349 -0.274231E-04 0.133E-01 13.20 1.0 T 4 -5.0923379 -0.306488E-05 0.210E-02 13.18 2.8 T 5 -5.0923379 -0.125885E-07 0.328E-03 13.17 17.6 T 6 -5.0923380 -0.806550E-08 0.352E-04 13.17 163.9 T 7 -5.0923380 -0.200728E-12 0.402E-05 13.17 1436.0 T SCC iter. ... 0 min, 0.002 sec gradient ... 0 min, 0.000 sec * total energy : -5.0679325 Eh change -0.7595318E-03 Eh gradient norm : 0.0589432 Eh/α predicted -0.4898529E-02 ( 544.94%) displ. norm : 0.1259825 α lambda -0.4542098E-02 maximum displ.: 0.1200647 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.1009627 -0.510096E+01 0.409E-01 13.81 0.0 T 2 -5.1010102 -0.475175E-04 0.215E-01 13.76 1.0 T 3 -5.1010176 -0.741924E-05 0.634E-02 13.73 1.0 T 4 -5.1010184 -0.750824E-06 0.964E-03 13.75 6.0 T 5 -5.1010184 -0.168842E-08 0.119E-03 13.75 48.4 T 6 -5.1010184 -0.465104E-09 0.966E-05 13.75 597.8 T 7 -5.1010184 -0.630607E-13 0.505E-06 13.75 11439.6 T SCC iter. ... 0 min, 0.002 sec gradient ... 0 min, 0.000 sec * total energy : -5.0701897 Eh change -0.2257217E-02 Eh gradient norm : 0.0176457 Eh/α predicted -0.2307094E-02 ( 2.21%) displ. norm : 0.0178419 α lambda -0.2507638E-03 maximum displ.: 0.0143907 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.1025714 -0.510257E+01 0.395E-02 13.98 0.0 T 2 -5.1025715 -0.273436E-07 0.232E-02 13.98 2.5 T 3 -5.1025715 -0.903085E-08 0.142E-03 13.98 40.7 T 4 -5.1025715 -0.804624E-09 0.483E-04 13.98 119.6 T 5 -5.1025715 -0.236602E-10 0.230E-05 13.98 2515.6 T SCC iter. ... 0 min, 0.001 sec gradient ... 0 min, 0.000 sec * total energy : -5.0703961 Eh change -0.2063910E-03 Eh gradient norm : 0.0110066 Eh/α predicted -0.1254218E-03 ( -39.23%) displ. norm : 0.0361568 α lambda -0.3001795E-03 maximum displ.: 0.0313783 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.1050319 -0.510503E+01 0.715E-02 14.40 0.0 T 2 -5.1050320 -0.299129E-07 0.422E-02 14.40 1.4 T 3 -5.1050320 -0.181799E-07 0.131E-03 14.40 44.0 T 4 -5.1050320 -0.145585E-09 0.215E-04 14.40 269.0 T 5 -5.1050320 -0.860556E-11 0.634E-05 14.40 911.0 T SCC iter. ... 0 min, 0.001 sec gradient ... 0 min, 0.000 sec * total energy : -5.0705441 Eh change -0.1480383E-03 Eh gradient norm : 0.0006703 Eh/α predicted -0.1502847E-03 ( 1.52%) displ. norm : 0.0015261 α lambda -0.5969961E-06 maximum displ.: 0.0010981 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -5.1048518 -0.510485E+01 0.677E-03 14.38 0.0 T 2 -5.1048518 -0.121769E-07 0.356E-03 14.38 16.2 T 3 -5.1048518 -0.193448E-08 0.989E-04 14.38 58.4 T 4 -5.1048518 -0.193138E-09 0.168E-04 14.38 343.2 T SCC iter. ... 0 min, 0.001 sec gradient ... 0 min, 0.000 sec * total energy : -5.0705444 Eh change -0.2271969E-06 Eh gradient norm : 0.0003379 Eh/α predicted -0.2986692E-06 ( 31.46%) displ. norm : 0.0004722 α lambda -0.9605562E-07 maximum displ.: 0.0003714 α in ANC's #2, #1, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 9 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0859548 Eh -53.9374 kcal/mol total RMSD : 0.5084410 a0 0.2691 Å total power (kW/mol): -25.0749144 (step)********** (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 0.022 sec optimizer setup ... 0 min, 0.000 sec ( 0.659%) model hessian ... 0 min, 0.000 sec ( 2.056%) ANC generation ... 0 min, 0.000 sec ( 0.757%) coordinate transformation ... 0 min, 0.000 sec ( 0.023%) single point calculation ... 0 min, 0.020 sec ( 90.485%) optimization log ... 0 min, 0.000 sec ( 1.133%) hessian update ... 0 min, 0.000 sec ( 1.215%) rational function ... 0 min, 0.000 sec ( 1.459%) ================ final structure: ================ 3 xtb: 6.6.1 (8d0f1dd) O 0.14980935566640 0.02045694722367 0.00725692620343 H -0.69082180798228 0.35932867253059 0.32183905581000 H 0.25069245231588 0.31124438024574 -0.90143598201342 Bond Distances (Angstroems) --------------------------- O1-H2=0.9594 O1-H3=0.9594 H2-O1=0.9594 H3-O1=0.9594 O H Rav=0.9594 sigma=0.0000 Rmin=0.9594 Rmax=0.9594 2 selected bond angles (degree) -------------------- H3-O1-H2=107.20 selected dihedral angles (degree) --------------------------------- CMA Distance (Angstroems) --------------------------- R(CMA): 0.9777 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 6 : : # atomic orbitals 6 : : # shells 4 : : # electrons 8 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -5.1048518 -0.510485E+01 0.168E-06 14.38 0.0 T 2 -5.1048518 0.888178E-15 0.101E-06 14.38 57383.8 T 3 -5.1048518 0.000000E+00 0.738E-08 14.38 100000.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6800693 -18.5056 2 2.0000 -0.5682685 -15.4634 3 2.0000 -0.5109060 -13.9025 4 2.0000 -0.4463876 -12.1468 (HOMO) 5 0.0821819 2.2363 (LUMO) 6 0.2510017 6.8301 ------------------------------------------------------------- HL-Gap 0.5285694 Eh 14.3831 eV Fermi-level -0.1821029 Eh -4.9553 eV SCC (total) 0 d, 0 h, 0 min, 0.002 sec SCC setup ... 0 min, 0.000 sec ( 6.736%) Dispersion ... 0 min, 0.000 sec ( 5.438%) classical contributions ... 0 min, 0.000 sec ( 3.179%) integral evaluation ... 0 min, 0.000 sec ( 5.505%) iterations ... 0 min, 0.001 sec ( 52.590%) molecular gradient ... 0 min, 0.000 sec ( 23.035%) printout ... 0 min, 0.000 sec ( 3.125%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -5.070544374893 Eh :: :: gradient norm 0.000336392584 Eh/a0 :: :: HOMO-LUMO gap 14.383106530788 eV :: ::.................................................:: :: SCC energy -5.104851840343 Eh :: :: -> isotropic ES 0.031458230200 Eh :: :: -> anisotropic ES 0.000399052094 Eh :: :: -> anisotropic XC -0.000878616871 Eh :: :: -> dispersion -0.000141090784 Eh :: :: repulsion energy 0.034307465424 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6800693 -18.5056 2 2.0000 -0.5682685 -15.4634 3 2.0000 -0.5109060 -13.9025 4 2.0000 -0.4463876 -12.1468 (HOMO) 5 0.0821819 2.2363 (LUMO) 6 0.2510017 6.8301 ------------------------------------------------------------- HL-Gap 0.5285694 Eh 14.3831 eV Fermi-level -0.1821029 Eh -4.9553 eV # Z covCN q C6AA α(0) 1 8 O 1.611 -0.565 24.356 6.661 2 1 H 0.805 0.282 0.777 1.384 3 1 H 0.805 0.282 0.777 1.384 Mol. C6AA /au·bohr⁶ : 44.534972 Mol. C8AA /au·bohr⁸ : 795.724856 Mol. α(0) /au : 9.429122 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 8 O 1.840 -- 3 H 0.920 2 H 0.920 2 1 H 0.920 -- 1 O 0.920 3 1 H 0.920 -- 1 O 0.920 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.395 0.336 -0.317 full: -0.567 0.482 -0.455 2.218 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -0.076 -0.267 -0.484 -0.681 -0.250 0.560 q+dip: -0.132 -0.329 -0.602 -0.893 -0.327 0.733 full: -0.086 -0.451 -0.764 -1.010 -0.406 0.850 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 18.0152864 center of mass at/Å : 0.1084211 0.0556859 -0.0259831 moments of inertia/u·Å² : 0.5803576E+00 0.1202052E+01 0.1782409E+01 rotational constants/cm⁻¹ : 0.2904697E+02 0.1402405E+02 0.9457778E+01 * 2 selected distances # Z # Z value/Å 1 8 O 2 1 H 0.9594044 (min) 1 8 O 3 1 H 0.9594049 (max) * 1 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 8 O 2 0.9594047 0.9594049 0.9594044 optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -5.070544374893 Eh | | GRADIENT NORM 0.000336392584 Eh/α | | HOMO-LUMO GAP 14.383106530788 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2024/12/19 at 14:29:41.909 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.043 sec * cpu-time: 0 d, 0 h, 0 min, 0.091 sec * ratio c/w: 2.105 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.008 sec * cpu-time: 0 d, 0 h, 0 min, 0.021 sec * ratio c/w: 2.579 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 0.025 sec * cpu-time: 0 d, 0 h, 0 min, 0.064 sec * ratio c/w: 2.577 speedup