----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 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 2023/03/09 at 09:44:13.117 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 129 1 fragment masses (1/2) : 861.02 1.01 CMA distance (Bohr) : 9.250 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | 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 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 301 : : # atomic orbitals 300 : : # shells 186 : : # electrons 317 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : 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 -176.4272494 -0.176427E+03 0.428E-05 0.77 0.0 T 2 -176.4272494 0.304397E-10 0.807E-05 0.77 108.7 T 3 -176.4272494 -0.478053E-10 0.154E-05 0.77 570.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8034335 -21.8625 ... ... ... ... 153 2.0000 -0.4429384 -12.0530 154 2.0000 -0.4324242 -11.7669 155 2.0000 -0.4221063 -11.4861 156 2.0000 -0.4132323 -11.2446 157 2.0000 -0.3990834 -10.8596 158 2.0000 -0.3917515 -10.6601 159 1.0000 -0.3264154 -8.8822 (HOMO) 160 0.0000 -0.2980733 -8.1110 (LUMO) 161 -0.2746358 -7.4732 162 -0.2687048 -7.3118 163 -0.2668480 -7.2613 164 -0.2642599 -7.1909 ... ... ... 300 2.0234303 55.0603 ------------------------------------------------------------- HL-Gap 0.0283421 Eh 0.7712 eV Fermi-level -0.3356639 Eh -9.1339 eV SCC (total) 0 d, 0 h, 0 min, 0.155 sec SCC setup ... 0 min, 0.004 sec ( 2.292%) Dispersion ... 0 min, 0.003 sec ( 1.692%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.026 sec ( 16.543%) iterations ... 0 min, 0.045 sec ( 29.210%) molecular gradient ... 0 min, 0.076 sec ( 49.213%) printout ... 0 min, 0.001 sec ( 0.799%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -174.509050725499 Eh :: :: total w/o Gsasa/hb -174.465026349324 Eh :: :: gradient norm 0.092301703417 Eh/a0 :: :: HOMO-LUMO gap 0.771227432504 eV :: ::.................................................:: :: SCC energy -176.427249447268 Eh :: :: -> isotropic ES 0.323804623838 Eh :: :: -> anisotropic ES 0.009120687175 Eh :: :: -> anisotropic XC 0.078159264591 Eh :: :: -> dispersion -0.168103812818 Eh :: :: -> Gsolv -0.093292557489 Eh :: :: -> Gelec -0.049268181315 Eh :: :: -> Gsasa -0.048548256046 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.908028148374 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999749050 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 390 : : ANC micro-cycles 20 : : degrees of freedom 384 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium 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 1.0008882413532160E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010103 0.010118 0.010234 0.010251 0.010344 0.010387 0.010407 0.010475 0.010673 0.010724 Highest eigenvalues 2.021484 2.040927 2.109100 2.404689 2.420517 2.438786 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -176.4272494 -0.176427E+03 0.146E-05 0.77 0.0 T 2 -176.4272494 0.252953E-11 0.245E-05 0.77 358.4 T 3 -176.4272494 -0.463274E-11 0.555E-06 0.77 1579.1 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.076 sec * total energy : -174.5090507 Eh change -0.3126388E-11 Eh gradient norm : 0.0923017 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3542582 α lambda -0.1735135E-01 maximum displ.: 0.0784107 α in ANC's #150, #44, #73, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -176.5165392 -0.176517E+03 0.141E-01 0.84 0.0 T 2 -176.5166378 -0.985904E-04 0.177E-01 0.85 1.0 T 3 -176.5167863 -0.148496E-03 0.756E-02 0.84 1.0 T 4 -176.5167891 -0.278620E-05 0.521E-02 0.84 1.0 T 5 -176.5168008 -0.117739E-04 0.282E-02 0.84 1.0 T 6 -176.5168071 -0.628330E-05 0.639E-03 0.84 1.4 T 7 -176.5168073 -0.177637E-06 0.389E-03 0.84 2.3 T 8 -176.5168074 -0.882720E-07 0.198E-03 0.84 4.4 T 9 -176.5168074 -0.136798E-07 0.113E-03 0.84 7.8 T 10 -176.5168074 -0.253190E-07 0.568E-04 0.84 15.5 T 11 -176.5168074 -0.255073E-08 0.245E-04 0.84 35.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.075 sec * total energy : -174.5206067 Eh change -0.1155601E-01 Eh gradient norm : 0.0359994 Eh/α predicted -0.9765856E-02 ( -15.49%) displ. norm : 0.3325587 α lambda -0.4771388E-02 maximum displ.: 0.0903930 α in ANC's #37, #29, #44, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -176.5611779 -0.176561E+03 0.996E-02 0.88 0.0 T 2 -176.5611907 -0.127758E-04 0.157E-01 0.89 1.0 T 3 -176.5613006 -0.109927E-03 0.406E-02 0.89 1.0 T 4 -176.5613003 0.386491E-06 0.389E-02 0.88 1.0 T 5 -176.5613045 -0.422787E-05 0.166E-02 0.89 1.0 T 6 -176.5613068 -0.228205E-05 0.501E-03 0.89 1.8 T 7 -176.5613069 -0.111526E-06 0.322E-03 0.89 2.7 T 8 -176.5613069 -0.688440E-07 0.152E-03 0.89 5.8 T 9 -176.5613070 -0.285644E-07 0.829E-04 0.89 10.6 T 10 -176.5613070 -0.460869E-08 0.584E-04 0.89 15.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.076 sec * total energy : -174.5235519 Eh change -0.2945177E-02 Eh gradient norm : 0.0135290 Eh/α predicted -0.2654476E-02 ( -9.87%) displ. norm : 0.2784822 α lambda -0.1199796E-02 maximum displ.: 0.0822098 α in ANC's #37, #13, #29, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -176.5660115 -0.176566E+03 0.636E-02 0.90 0.0 T 2 -176.5659900 0.215165E-04 0.121E-01 0.91 1.0 T 3 -176.5660585 -0.685246E-04 0.210E-02 0.91 1.0 T 4 -176.5660578 0.707602E-06 0.234E-02 0.91 1.0 T 5 -176.5660598 -0.195546E-05 0.700E-03 0.91 1.3 T 6 -176.5660600 -0.269910E-06 0.411E-03 0.91 2.1 T 7 -176.5660601 -0.100053E-06 0.171E-03 0.91 5.1 T 8 -176.5660602 -0.178867E-07 0.120E-03 0.91 7.3 T 9 -176.5660602 -0.166430E-07 0.559E-04 0.91 15.7 T 10 -176.5660602 -0.315987E-08 0.224E-04 0.91 39.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.076 sec * total energy : -174.5244118 Eh change -0.8599214E-03 Eh gradient norm : 0.0077509 Eh/α predicted -0.6464620E-03 ( -24.82%) displ. norm : 0.3288286 α lambda -0.7955608E-03 maximum displ.: 0.1111350 α in ANC's #13, #37, #26, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -176.5630155 -0.176563E+03 0.616E-02 0.91 0.0 T 2 -176.5629839 0.315908E-04 0.120E-01 0.92 1.0 T 3 -176.5630542 -0.702396E-04 0.200E-02 0.92 1.0 T 4 -176.5630523 0.186636E-05 0.227E-02 0.92 1.0 T 5 -176.5630554 -0.312675E-05 0.583E-03 0.92 1.5 T 6 -176.5630555 -0.110235E-06 0.424E-03 0.92 2.1 T 7 -176.5630557 -0.169885E-06 0.162E-03 0.92 5.4 T 8 -176.5630557 -0.127154E-07 0.133E-03 0.92 6.6 T 9 -176.5630557 -0.146120E-07 0.575E-04 0.92 15.3 T 10 -176.5630557 -0.324309E-08 0.309E-04 0.92 28.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.076 sec * total energy : -174.5249525 Eh change -0.5406535E-03 Eh gradient norm : 0.0067906 Eh/α predicted -0.4407961E-03 ( -18.47%) displ. norm : 0.2767020 α lambda -0.3890811E-03 maximum displ.: 0.1150045 α in ANC's #13, #26, #37, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -176.5595713 -0.176560E+03 0.419E-02 0.92 0.0 T 2 -176.5595562 0.151284E-04 0.757E-02 0.92 1.0 T 3 -176.5595844 -0.281489E-04 0.157E-02 0.92 1.0 T 4 -176.5595823 0.202214E-05 0.124E-02 0.92 1.0 T 5 -176.5595850 -0.263226E-05 0.437E-03 0.92 2.0 T 6 -176.5595850 -0.577788E-08 0.272E-03 0.92 3.2 T 7 -176.5595851 -0.151841E-06 0.924E-04 0.92 9.5 T 8 -176.5595851 -0.430717E-08 0.724E-04 0.92 12.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.076 sec * total energy : -174.5252368 Eh change -0.2843263E-03 Eh gradient norm : 0.0065389 Eh/α predicted -0.2094604E-03 ( -26.33%) displ. norm : 0.2993619 α lambda -0.3273451E-03 maximum displ.: 0.1262358 α in ANC's #13, #26, #32, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -176.5579785 -0.176558E+03 0.367E-02 0.91 0.0 T 2 -176.5579723 0.618910E-05 0.531E-02 0.92 1.0 T 3 -176.5579857 -0.133474E-04 0.184E-02 0.91 1.0 T 4 -176.5579840 0.167772E-05 0.122E-02 0.91 1.0 T 5 -176.5579865 -0.251501E-05 0.386E-03 0.91 2.3 T 6 -176.5579865 0.616126E-08 0.239E-03 0.91 3.7 T 7 -176.5579867 -0.153509E-06 0.721E-04 0.91 12.2 T 8 -176.5579867 -0.633364E-08 0.592E-04 0.91 14.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.075 sec * total energy : -174.5254796 Eh change -0.2428183E-03 Eh gradient norm : 0.0054842 Eh/α predicted -0.1783407E-03 ( -26.55%) displ. norm : 0.3085406 α lambda -0.2761331E-03 maximum displ.: 0.1320324 α in ANC's #13, #26, #20, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -176.5585421 -0.176559E+03 0.340E-02 0.91 0.0 T 2 -176.5585413 0.841230E-06 0.377E-02 0.91 1.0 T 3 -176.5585466 -0.535551E-05 0.200E-02 0.91 1.0 T 4 -176.5585457 0.938302E-06 0.137E-02 0.91 1.0 T 5 -176.5585478 -0.211782E-05 0.292E-03 0.91 3.0 T 6 -176.5585478 -0.267513E-07 0.138E-03 0.91 6.3 T 7 -176.5585479 -0.548270E-07 0.121E-03 0.91 7.3 T 8 -176.5585479 -0.146668E-07 0.503E-04 0.91 17.4 T 9 -176.5585479 -0.284550E-08 0.310E-04 0.91 28.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -174.5256841 Eh change -0.2044732E-03 Eh gradient norm : 0.0048983 Eh/α predicted -0.1512116E-03 ( -26.05%) displ. norm : 0.3015959 α lambda -0.2233254E-03 maximum displ.: 0.1240125 α in ANC's #13, #26, #20, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -176.5604645 -0.176560E+03 0.322E-02 0.91 0.0 T 2 -176.5604646 -0.111281E-06 0.319E-02 0.90 1.0 T 3 -176.5604674 -0.274864E-05 0.205E-02 0.91 1.0 T 4 -176.5604674 -0.539634E-08 0.971E-03 0.91 1.0 T 5 -176.5604686 -0.119445E-05 0.314E-03 0.91 2.8 T 6 -176.5604686 -0.800280E-07 0.109E-03 0.91 8.0 T 7 -176.5604686 -0.101673E-07 0.111E-03 0.91 7.9 T 8 -176.5604687 -0.980600E-08 0.451E-04 0.91 19.4 T 9 -176.5604687 0.784468E-09 0.317E-04 0.91 27.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -174.5258492 Eh change -0.1651096E-03 Eh gradient norm : 0.0045407 Eh/α predicted -0.1218223E-03 ( -26.22%) displ. norm : 0.2887420 α lambda -0.1778579E-03 maximum displ.: 0.1130136 α in ANC's #13, #6, #20, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -176.5624122 -0.176562E+03 0.299E-02 0.90 0.0 T 2 -176.5624121 0.116957E-06 0.291E-02 0.90 1.0 T 3 -176.5624138 -0.170954E-05 0.220E-02 0.90 1.0 T 4 -176.5624145 -0.740537E-06 0.935E-03 0.90 1.0 T 5 -176.5624152 -0.716052E-06 0.313E-03 0.90 2.8 T 6 -176.5624153 -0.961326E-07 0.121E-03 0.90 7.2 T 7 -176.5624153 -0.489428E-08 0.879E-04 0.90 10.0 T 8 -176.5624153 -0.425422E-08 0.405E-04 0.90 21.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.076 sec * total energy : -174.5259808 Eh change -0.1316201E-03 Eh gradient norm : 0.0038627 Eh/α predicted -0.9634505E-04 ( -26.80%) displ. norm : 0.2854797 α lambda -0.1442409E-03 maximum displ.: 0.1037628 α in ANC's #13, #6, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -176.5633122 -0.176563E+03 0.284E-02 0.90 0.0 T 2 -176.5633134 -0.123759E-05 0.242E-02 0.90 1.0 T 3 -176.5633133 0.838440E-07 0.261E-02 0.90 1.0 T 4 -176.5633149 -0.154488E-05 0.650E-03 0.90 1.3 T 5 -176.5633160 -0.115201E-05 0.434E-03 0.90 2.0 T 6 -176.5633162 -0.147286E-06 0.133E-03 0.90 6.6 T 7 -176.5633162 -0.176650E-07 0.629E-04 0.90 13.9 T 8 -176.5633162 -0.308447E-08 0.468E-04 0.90 18.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5260906 Eh change -0.1097120E-03 Eh gradient norm : 0.0033962 Eh/α predicted -0.7800477E-04 ( -28.90%) displ. norm : 0.3040163 α lambda -0.1377247E-03 maximum displ.: 0.1095549 α in ANC's #17, #13, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -176.5636107 -0.176564E+03 0.283E-02 0.90 0.0 T 2 -176.5636119 -0.116752E-05 0.234E-02 0.90 1.0 T 3 -176.5636117 0.119268E-06 0.274E-02 0.90 1.0 T 4 -176.5636130 -0.130679E-05 0.821E-03 0.90 1.1 T 5 -176.5636152 -0.218935E-05 0.389E-03 0.90 2.3 T 6 -176.5636154 -0.204831E-06 0.151E-03 0.90 5.8 T 7 -176.5636154 -0.862531E-08 0.741E-04 0.90 11.8 T 8 -176.5636155 -0.113439E-07 0.480E-04 0.90 18.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.076 sec * total energy : -174.5261934 Eh change -0.1028913E-03 Eh gradient norm : 0.0030658 Eh/α predicted -0.7523878E-04 ( -26.88%) displ. norm : 0.2955433 α lambda -0.1167288E-03 maximum displ.: 0.1085034 α in ANC's #17, #4, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -176.5624431 -0.176562E+03 0.279E-02 0.90 0.0 T 2 -176.5624478 -0.463100E-05 0.193E-02 0.90 1.0 T 3 -176.5624437 0.406660E-05 0.279E-02 0.90 1.0 T 4 -176.5624493 -0.555380E-05 0.865E-03 0.90 1.0 T 5 -176.5624508 -0.150317E-05 0.406E-03 0.90 2.2 T 6 -176.5624509 -0.157797E-06 0.214E-03 0.90 4.1 T 7 -176.5624510 -0.329440E-07 0.814E-04 0.90 10.8 T 8 -176.5624510 -0.831753E-08 0.525E-04 0.90 16.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5262803 Eh change -0.8687193E-04 Eh gradient norm : 0.0040531 Eh/α predicted -0.6346268E-04 ( -26.95%) displ. norm : 0.3003636 α lambda -0.1314757E-03 maximum displ.: 0.1248808 α in ANC's #4, #17, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -176.5635026 -0.176564E+03 0.268E-02 0.90 0.0 T 2 -176.5635039 -0.131477E-05 0.227E-02 0.90 1.0 T 3 -176.5635062 -0.222896E-05 0.224E-02 0.90 1.0 T 4 -176.5635067 -0.507115E-06 0.102E-02 0.90 1.0 T 5 -176.5635082 -0.156075E-05 0.442E-03 0.90 2.0 T 6 -176.5635085 -0.279135E-06 0.115E-03 0.90 7.6 T 7 -176.5635085 -0.106184E-08 0.762E-04 0.90 11.5 T 8 -176.5635085 -0.102425E-07 0.475E-04 0.90 18.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5263498 Eh change -0.6947196E-04 Eh gradient norm : 0.0053984 Eh/α predicted -0.7167788E-04 ( 3.18%) displ. norm : 0.2886295 α lambda -0.1042406E-03 maximum displ.: 0.1168971 α in ANC's #4, #13, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -176.5602452 -0.176560E+03 0.300E-02 0.90 0.0 T 2 -176.5602559 -0.107232E-04 0.183E-02 0.90 1.0 T 3 -176.5602505 0.539372E-05 0.197E-02 0.90 1.0 T 4 -176.5602573 -0.677646E-05 0.122E-02 0.90 1.0 T 5 -176.5602581 -0.774261E-06 0.305E-03 0.90 2.9 T 6 -176.5602584 -0.315653E-06 0.172E-03 0.90 5.1 T 7 -176.5602585 -0.617686E-07 0.646E-04 0.90 13.6 T 8 -176.5602585 0.199685E-08 0.549E-04 0.90 16.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.076 sec * total energy : -174.5264115 Eh change -0.6173041E-04 Eh gradient norm : 0.0050451 Eh/α predicted -0.5646859E-04 ( -8.52%) displ. norm : 0.1361019 α lambda -0.7022107E-04 maximum displ.: 0.0684308 α in ANC's #4, #9, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -176.5612574 -0.176561E+03 0.140E-02 0.90 0.0 T 2 -176.5612588 -0.145550E-05 0.966E-03 0.90 1.0 T 3 -176.5612587 0.110828E-06 0.980E-03 0.90 1.0 T 4 -176.5612590 -0.313698E-06 0.542E-03 0.90 1.6 T 5 -176.5612593 -0.274649E-06 0.166E-03 0.90 5.3 T 6 -176.5612593 -0.411573E-07 0.763E-04 0.90 11.5 T 7 -176.5612594 -0.944564E-08 0.429E-04 0.90 20.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.076 sec * total energy : -174.5264701 Eh change -0.5857880E-04 Eh gradient norm : 0.0045812 Eh/α predicted -0.3576108E-04 ( -38.95%) displ. norm : 0.3110464 α lambda -0.1463210E-03 maximum displ.: 0.1574147 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -176.5621398 -0.176562E+03 0.305E-02 0.90 0.0 T 2 -176.5621424 -0.259109E-05 0.211E-02 0.89 1.0 T 3 -176.5621410 0.137113E-05 0.223E-02 0.90 1.0 T 4 -176.5621430 -0.199926E-05 0.956E-03 0.89 1.0 T 5 -176.5621442 -0.114603E-05 0.344E-03 0.89 2.5 T 6 -176.5621443 -0.127331E-06 0.107E-03 0.90 8.2 T 7 -176.5621443 -0.679952E-08 0.613E-04 0.90 14.3 T 8 -176.5621443 -0.294014E-08 0.466E-04 0.90 18.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5265714 Eh change -0.1012791E-03 Eh gradient norm : 0.0032814 Eh/α predicted -0.8023949E-04 ( -20.77%) displ. norm : 0.3359171 α lambda -0.9646569E-04 maximum displ.: 0.1717479 α in ANC's #4, #9, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -176.5627097 -0.176563E+03 0.329E-02 0.89 0.0 T 2 -176.5627144 -0.476837E-05 0.245E-02 0.89 1.0 T 3 -176.5627141 0.366578E-06 0.252E-02 0.89 1.0 T 4 -176.5627164 -0.236584E-05 0.898E-03 0.89 1.0 T 5 -176.5627176 -0.113553E-05 0.382E-03 0.89 2.3 T 6 -176.5627179 -0.377972E-06 0.165E-03 0.89 5.3 T 7 -176.5627180 -0.182725E-07 0.753E-04 0.89 11.6 T 8 -176.5627180 -0.108318E-08 0.604E-04 0.89 14.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5266511 Eh change -0.7970406E-04 Eh gradient norm : 0.0046771 Eh/α predicted -0.5367619E-04 ( -32.66%) displ. norm : 0.4789827 α lambda -0.1472027E-03 maximum displ.: 0.2483535 α in ANC's #4, #9, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -176.5624185 -0.176562E+03 0.462E-02 0.88 0.0 T 2 -176.5624249 -0.641762E-05 0.369E-02 0.87 1.0 T 3 -176.5624260 -0.107568E-05 0.354E-02 0.88 1.0 T 4 -176.5624293 -0.330875E-05 0.118E-02 0.88 1.0 T 5 -176.5624317 -0.240922E-05 0.723E-03 0.88 1.2 T 6 -176.5624324 -0.689012E-06 0.233E-03 0.88 3.8 T 7 -176.5624324 -0.241393E-07 0.121E-03 0.88 7.3 T 8 -176.5624324 -0.162499E-07 0.753E-04 0.88 11.6 T 9 -176.5624324 -0.151636E-08 0.477E-04 0.88 18.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.076 sec * total energy : -174.5267808 Eh change -0.1297386E-03 Eh gradient norm : 0.0056551 Eh/α predicted -0.9048914E-04 ( -30.25%) displ. norm : 0.6029646 α lambda -0.2382386E-03 maximum displ.: 0.3215664 α in ANC's #4, #9, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -176.5627673 -0.176563E+03 0.586E-02 0.86 0.0 T 2 -176.5627740 -0.665112E-05 0.534E-02 0.85 1.0 T 3 -176.5627819 -0.791820E-05 0.424E-02 0.86 1.0 T 4 -176.5627844 -0.251045E-05 0.159E-02 0.86 1.0 T 5 -176.5627887 -0.424482E-05 0.104E-02 0.85 1.0 T 6 -176.5627894 -0.756956E-06 0.291E-03 0.85 3.0 T 7 -176.5627895 -0.941617E-07 0.146E-03 0.85 6.0 T 8 -176.5627895 -0.248388E-07 0.102E-03 0.85 8.6 T 9 -176.5627895 -0.101113E-08 0.633E-04 0.85 13.9 T 10 -176.5627895 -0.859990E-08 0.235E-04 0.85 37.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.076 sec * total energy : -174.5269844 Eh change -0.2035747E-03 Eh gradient norm : 0.0066550 Eh/α predicted -0.1624317E-03 ( -20.21%) displ. norm : 0.6519683 α lambda -0.2956477E-03 maximum displ.: 0.3474250 α in ANC's #4, #9, #11, ... * RMSD in coord.: 0.4471369 α energy gain -0.1793367E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9763126685850079E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010039 0.010105 0.010149 0.010227 0.010292 0.010358 0.010368 0.010432 0.010571 0.010666 0.010860 Highest eigenvalues 2.126066 2.154939 2.226546 2.488521 2.503568 2.527188 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -176.5609627 -0.176561E+03 0.630E-02 0.83 0.0 T 2 -176.5609707 -0.797227E-05 0.593E-02 0.83 1.0 T 3 -176.5609796 -0.890634E-05 0.460E-02 0.83 1.0 T 4 -176.5609832 -0.360481E-05 0.187E-02 0.83 1.0 T 5 -176.5609872 -0.398030E-05 0.109E-02 0.83 1.0 T 6 -176.5609878 -0.646629E-06 0.308E-03 0.83 2.8 T 7 -176.5609880 -0.116654E-06 0.153E-03 0.83 5.7 T 8 -176.5609880 -0.192842E-07 0.111E-03 0.83 7.9 T 9 -176.5609880 -0.356223E-08 0.608E-04 0.83 14.4 T 10 -176.5609880 -0.808103E-08 0.241E-04 0.83 36.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.076 sec * total energy : -174.5272432 Eh change -0.2588173E-03 Eh gradient norm : 0.0094830 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0983280 α lambda -0.2590756E-03 maximum displ.: 0.0300515 α in ANC's #33, #43, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -176.5635105 -0.176564E+03 0.168E-02 0.83 0.0 T 2 -176.5635131 -0.259299E-05 0.123E-02 0.83 1.0 T 3 -176.5635127 0.409865E-06 0.163E-02 0.83 1.0 T 4 -176.5635136 -0.864130E-06 0.345E-03 0.83 2.5 T 5 -176.5635141 -0.481163E-06 0.259E-03 0.83 3.4 T 6 -176.5635141 -0.893580E-07 0.861E-04 0.83 10.2 T 7 -176.5635141 -0.180444E-08 0.541E-04 0.83 16.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.075 sec * total energy : -174.5274568 Eh change -0.2135974E-03 Eh gradient norm : 0.0037148 Eh/α predicted -0.1307907E-03 ( -38.77%) displ. norm : 0.3415917 α lambda -0.5671571E-03 maximum displ.: 0.1086046 α in ANC's #33, #43, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -176.5658015 -0.176566E+03 0.511E-02 0.83 0.0 T 2 -176.5658137 -0.122093E-04 0.398E-02 0.83 1.0 T 3 -176.5658091 0.454773E-05 0.488E-02 0.83 1.0 T 4 -176.5658190 -0.985190E-05 0.101E-02 0.83 1.0 T 5 -176.5658228 -0.380479E-05 0.724E-03 0.83 1.2 T 6 -176.5658235 -0.659117E-06 0.285E-03 0.83 3.1 T 7 -176.5658235 -0.626706E-07 0.153E-03 0.83 5.7 T 8 -176.5658235 -0.758007E-08 0.143E-03 0.83 6.1 T 9 -176.5658235 -0.165082E-07 0.586E-04 0.83 15.0 T 10 -176.5658236 -0.626207E-08 0.291E-04 0.83 30.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.076 sec * total energy : -174.5279294 Eh change -0.4726352E-03 Eh gradient norm : 0.0062166 Eh/α predicted -0.3166860E-03 ( -33.00%) displ. norm : 0.6963338 α lambda -0.9448298E-03 maximum displ.: 0.2276746 α in ANC's #33, #43, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -176.5605125 -0.176561E+03 0.108E-01 0.83 0.0 T 2 -176.5605960 -0.835250E-04 0.884E-02 0.84 1.0 T 3 -176.5605919 0.411738E-05 0.946E-02 0.83 1.0 T 4 -176.5606335 -0.416148E-04 0.211E-02 0.83 1.0 T 5 -176.5606432 -0.967685E-05 0.200E-02 0.83 1.0 T 6 -176.5606463 -0.307165E-05 0.741E-03 0.83 1.2 T 7 -176.5606468 -0.533680E-06 0.340E-03 0.83 2.6 T 8 -176.5606468 0.119005E-07 0.307E-03 0.83 2.9 T 9 -176.5606469 -0.910401E-07 0.134E-03 0.83 6.6 T 10 -176.5606469 -0.246342E-07 0.642E-04 0.83 13.7 T 11 -176.5606469 -0.469765E-08 0.244E-04 0.83 36.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.076 sec * total energy : -174.5284788 Eh change -0.5493144E-03 Eh gradient norm : 0.0241243 Eh/α predicted -0.7014803E-03 ( 27.70%) displ. norm : 0.1442831 α lambda -0.6742569E-03 maximum displ.: 0.0490802 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -176.5629241 -0.176563E+03 0.215E-02 0.83 0.0 T 2 -176.5629372 -0.131479E-04 0.238E-02 0.83 1.0 T 3 -176.5629415 -0.424374E-05 0.142E-02 0.83 1.0 T 4 -176.5629424 -0.888608E-06 0.601E-03 0.83 1.5 T 5 -176.5629425 -0.113001E-06 0.507E-03 0.83 1.7 T 6 -176.5629427 -0.185516E-06 0.215E-03 0.83 4.1 T 7 -176.5629427 -0.239758E-07 0.118E-03 0.83 7.4 T 8 -176.5629427 -0.101016E-07 0.552E-04 0.83 15.9 T 9 -176.5629427 -0.179443E-08 0.335E-04 0.83 26.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.075 sec * total energy : -174.5289945 Eh change -0.5157201E-03 Eh gradient norm : 0.0130081 Eh/α predicted -0.3441482E-03 ( -33.27%) displ. norm : 0.5335727 α lambda -0.1141165E-02 maximum displ.: 0.1729256 α in ANC's #5, #9, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -176.5627965 -0.176563E+03 0.717E-02 0.83 0.0 T 2 -176.5628066 -0.101634E-04 0.811E-02 0.83 1.0 T 3 -176.5628530 -0.463889E-04 0.465E-02 0.83 1.0 T 4 -176.5628553 -0.227649E-05 0.227E-02 0.83 1.0 T 5 -176.5628626 -0.732595E-05 0.123E-02 0.83 1.0 T 6 -176.5628637 -0.107976E-05 0.486E-03 0.83 1.8 T 7 -176.5628639 -0.164864E-06 0.305E-03 0.83 2.9 T 8 -176.5628639 -0.137216E-07 0.205E-03 0.83 4.3 T 9 -176.5628639 -0.465623E-07 0.856E-04 0.83 10.2 T 10 -176.5628639 -0.817465E-08 0.526E-04 0.83 16.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.076 sec * total energy : -174.5298000 Eh change -0.8055642E-03 Eh gradient norm : 0.0082091 Eh/α predicted -0.7330295E-03 ( -9.00%) displ. norm : 0.3529264 α lambda -0.8206019E-03 maximum displ.: 0.1375996 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -176.5684621 -0.176568E+03 0.493E-02 0.83 0.0 T 2 -176.5684983 -0.362484E-04 0.422E-02 0.83 1.0 T 3 -176.5685101 -0.118021E-04 0.340E-02 0.83 1.0 T 4 -176.5685143 -0.410508E-05 0.165E-02 0.83 1.0 T 5 -176.5685161 -0.186140E-05 0.939E-03 0.83 1.0 T 6 -176.5685171 -0.103466E-05 0.327E-03 0.83 2.7 T 7 -176.5685172 -0.464348E-07 0.222E-03 0.83 4.0 T 8 -176.5685173 -0.797316E-07 0.132E-03 0.83 6.7 T 9 -176.5685173 -0.184699E-07 0.613E-04 0.83 14.3 T 10 -176.5685173 -0.803936E-09 0.419E-04 0.83 20.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.076 sec * total energy : -174.5301160 Eh change -0.3159411E-03 Eh gradient norm : 0.0141100 Eh/α predicted -0.4614371E-03 ( 46.05%) displ. norm : 0.5045166 α lambda -0.8194472E-03 maximum displ.: 0.1745943 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -176.5627032 -0.176563E+03 0.687E-02 0.83 0.0 T 2 -176.5627123 -0.906895E-05 0.583E-02 0.83 1.0 T 3 -176.5627197 -0.740268E-05 0.602E-02 0.83 1.0 T 4 -176.5627338 -0.141276E-04 0.225E-02 0.83 1.0 T 5 -176.5627441 -0.102845E-04 0.840E-03 0.83 1.0 T 6 -176.5627448 -0.678698E-06 0.525E-03 0.83 1.7 T 7 -176.5627449 -0.168765E-06 0.248E-03 0.83 3.5 T 8 -176.5627451 -0.158910E-06 0.146E-03 0.83 6.0 T 9 -176.5627451 -0.108424E-07 0.848E-04 0.83 10.3 T 10 -176.5627451 -0.146614E-07 0.408E-04 0.83 21.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.076 sec * total energy : -174.5304476 Eh change -0.3316373E-03 Eh gradient norm : 0.0153471 Eh/α predicted -0.5141071E-03 ( 55.02%) displ. norm : 0.1351318 α lambda -0.5536652E-03 maximum displ.: 0.0477173 α in ANC's #13, #26, #55, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -176.5660729 -0.176566E+03 0.268E-02 0.83 0.0 T 2 -176.5660790 -0.610772E-05 0.324E-02 0.83 1.0 T 3 -176.5660848 -0.581142E-05 0.154E-02 0.83 1.0 T 4 -176.5660855 -0.679332E-06 0.561E-03 0.83 1.6 T 5 -176.5660856 -0.664951E-07 0.500E-03 0.83 1.8 T 6 -176.5660861 -0.463682E-06 0.160E-03 0.83 5.5 T 7 -176.5660861 -0.884674E-08 0.109E-03 0.83 8.0 T 8 -176.5660861 -0.236023E-07 0.409E-04 0.83 21.4 T 9 -176.5660861 -0.276222E-08 0.174E-04 0.83 50.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.077 sec * total energy : -174.5308221 Eh change -0.3744315E-03 Eh gradient norm : 0.0069829 Eh/α predicted -0.2818988E-03 ( -24.71%) displ. norm : 0.4060803 α lambda -0.5495038E-03 maximum displ.: 0.2000940 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -176.5667488 -0.176567E+03 0.426E-02 0.84 0.0 T 2 -176.5667482 0.647547E-06 0.434E-02 0.84 1.0 T 3 -176.5667577 -0.952726E-05 0.239E-02 0.83 1.0 T 4 -176.5667552 0.246810E-05 0.177E-02 0.84 1.0 T 5 -176.5667591 -0.388830E-05 0.710E-03 0.83 1.2 T 6 -176.5667595 -0.377493E-06 0.186E-03 0.83 4.7 T 7 -176.5667595 -0.425510E-08 0.152E-03 0.83 5.8 T 8 -176.5667596 -0.725296E-07 0.642E-04 0.83 13.7 T 9 -176.5667596 0.202226E-08 0.345E-04 0.83 25.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.077 sec * total energy : -174.5312600 Eh change -0.4379907E-03 Eh gradient norm : 0.0053890 Eh/α predicted -0.3200591E-03 ( -26.93%) displ. norm : 0.5926342 α lambda -0.5555330E-03 maximum displ.: 0.2915393 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -176.5651793 -0.176565E+03 0.579E-02 0.84 0.0 T 2 -176.5651765 0.287372E-05 0.570E-02 0.84 1.0 T 3 -176.5651887 -0.122451E-04 0.335E-02 0.84 1.0 T 4 -176.5651860 0.267067E-05 0.196E-02 0.84 1.0 T 5 -176.5651916 -0.560616E-05 0.778E-03 0.84 1.1 T 6 -176.5651920 -0.388832E-06 0.205E-03 0.84 4.3 T 7 -176.5651920 0.143049E-07 0.209E-03 0.84 4.2 T 8 -176.5651921 -0.803209E-07 0.725E-04 0.84 12.1 T 9 -176.5651921 0.321847E-09 0.430E-04 0.84 20.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.076 sec * total energy : -174.5317256 Eh change -0.4655189E-03 Eh gradient norm : 0.0066032 Eh/α predicted -0.3753232E-03 ( -19.38%) displ. norm : 0.6391751 α lambda -0.5238008E-03 maximum displ.: 0.3201577 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -176.5638080 -0.176564E+03 0.617E-02 0.84 0.0 T 2 -176.5638037 0.433392E-05 0.649E-02 0.84 1.0 T 3 -176.5638167 -0.129851E-04 0.346E-02 0.84 1.0 T 4 -176.5638150 0.169067E-05 0.201E-02 0.84 1.0 T 5 -176.5638195 -0.454559E-05 0.580E-03 0.84 1.5 T 6 -176.5638198 -0.249224E-06 0.225E-03 0.84 3.9 T 7 -176.5638198 -0.173580E-07 0.210E-03 0.84 4.2 T 8 -176.5638198 -0.340958E-07 0.734E-04 0.84 12.0 T 9 -176.5638198 0.755563E-09 0.513E-04 0.84 17.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.076 sec * total energy : -174.5321638 Eh change -0.4382107E-03 Eh gradient norm : 0.0067652 Eh/α predicted -0.3688995E-03 ( -15.82%) displ. norm : 0.6455972 α lambda -0.4876113E-03 maximum displ.: 0.3333550 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -176.5645387 -0.176565E+03 0.596E-02 0.84 0.0 T 2 -176.5645336 0.506643E-05 0.641E-02 0.84 1.0 T 3 -176.5645444 -0.108216E-04 0.338E-02 0.84 1.0 T 4 -176.5645438 0.623829E-06 0.173E-02 0.84 1.0 T 5 -176.5645471 -0.325728E-05 0.331E-03 0.84 2.7 T 6 -176.5645472 -0.161905E-06 0.174E-03 0.84 5.0 T 7 -176.5645472 -0.138320E-08 0.169E-03 0.84 5.2 T 8 -176.5645473 -0.225716E-07 0.671E-04 0.84 13.1 T 9 -176.5645473 -0.791886E-09 0.504E-04 0.84 17.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.075 sec * total energy : -174.5325646 Eh change -0.4008051E-03 Eh gradient norm : 0.0058329 Eh/α predicted -0.3454333E-03 ( -13.82%) displ. norm : 0.6064319 α lambda -0.4237869E-03 maximum displ.: 0.3235824 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -176.5673609 -0.176567E+03 0.560E-02 0.85 0.0 T 2 -176.5673515 0.942796E-05 0.662E-02 0.85 1.0 T 3 -176.5673657 -0.142115E-04 0.316E-02 0.85 1.0 T 4 -176.5673648 0.875626E-06 0.225E-02 0.85 1.0 T 5 -176.5673681 -0.331602E-05 0.277E-03 0.85 3.2 T 6 -176.5673682 -0.121776E-06 0.261E-03 0.85 3.4 T 7 -176.5673683 -0.309960E-07 0.930E-04 0.85 9.4 T 8 -176.5673683 -0.468214E-08 0.576E-04 0.85 15.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.076 sec * total energy : -174.5329024 Eh change -0.3378151E-03 Eh gradient norm : 0.0055946 Eh/α predicted -0.2898235E-03 ( -14.21%) displ. norm : 0.6121331 α lambda -0.3451796E-03 maximum displ.: 0.3276823 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -176.5668902 -0.176567E+03 0.575E-02 0.86 0.0 T 2 -176.5668784 0.118678E-04 0.721E-02 0.86 1.0 T 3 -176.5668959 -0.175661E-04 0.327E-02 0.86 1.0 T 4 -176.5668956 0.370822E-06 0.242E-02 0.85 1.0 T 5 -176.5668984 -0.288247E-05 0.309E-03 0.86 2.8 T 6 -176.5668986 -0.161863E-06 0.272E-03 0.86 3.2 T 7 -176.5668987 -0.531805E-07 0.101E-03 0.86 8.7 T 8 -176.5668987 -0.723801E-08 0.533E-04 0.86 16.5 T 9 -176.5668987 0.980720E-09 0.534E-04 0.86 16.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.076 sec * total energy : -174.5331754 Eh change -0.2730370E-03 Eh gradient norm : 0.0069400 Eh/α predicted -0.2372643E-03 ( -13.10%) displ. norm : 0.5623287 α lambda -0.4169628E-03 maximum displ.: 0.3067214 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -176.5751325 -0.176575E+03 0.570E-02 0.87 0.0 T 2 -176.5751063 0.261182E-04 0.848E-02 0.86 1.0 T 3 -176.5751416 -0.352653E-04 0.282E-02 0.87 1.0 T 4 -176.5751394 0.222767E-05 0.159E-02 0.87 1.0 T 5 -176.5751433 -0.389852E-05 0.428E-03 0.87 2.0 T 6 -176.5751434 -0.829938E-07 0.214E-03 0.87 4.1 T 7 -176.5751435 -0.830270E-07 0.945E-04 0.87 9.3 T 8 -176.5751435 -0.743970E-08 0.644E-04 0.87 13.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5334055 Eh change -0.2300269E-03 Eh gradient norm : 0.0085110 Eh/α predicted -0.2744095E-03 ( 19.29%) displ. norm : 0.6068520 α lambda -0.3400927E-03 maximum displ.: 0.3325607 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -176.5683629 -0.176568E+03 0.561E-02 0.87 0.0 T 2 -176.5683576 0.532937E-05 0.660E-02 0.87 1.0 T 3 -176.5683711 -0.134837E-04 0.343E-02 0.87 1.0 T 4 -176.5683712 -0.103602E-06 0.219E-02 0.87 1.0 T 5 -176.5683738 -0.256876E-05 0.582E-03 0.87 1.5 T 6 -176.5683741 -0.336712E-06 0.224E-03 0.87 3.9 T 7 -176.5683741 -0.397511E-07 0.143E-03 0.87 6.2 T 8 -176.5683742 -0.145782E-07 0.556E-04 0.87 15.8 T 9 -176.5683742 0.733081E-09 0.491E-04 0.87 17.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -174.5336292 Eh change -0.2237946E-03 Eh gradient norm : 0.0076566 Eh/α predicted -0.2326711E-03 ( 3.97%) displ. norm : 0.3402542 α lambda -0.2206461E-03 maximum displ.: 0.1833178 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -176.5674997 -0.176567E+03 0.289E-02 0.88 0.0 T 2 -176.5674989 0.793188E-06 0.342E-02 0.87 1.0 T 3 -176.5675031 -0.415887E-05 0.183E-02 0.88 1.0 T 4 -176.5675029 0.235885E-06 0.904E-03 0.87 1.0 T 5 -176.5675039 -0.101348E-05 0.377E-03 0.87 2.3 T 6 -176.5675040 -0.117476E-06 0.146E-03 0.87 6.0 T 7 -176.5675040 -0.902833E-08 0.636E-04 0.87 13.8 T 8 -176.5675040 -0.154730E-07 0.394E-04 0.87 22.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.076 sec * total energy : -174.5337867 Eh change -0.1574231E-03 Eh gradient norm : 0.0074585 Eh/α predicted -0.1231011E-03 ( -21.80%) displ. norm : 0.4245657 α lambda -0.2967177E-03 maximum displ.: 0.2283102 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -176.5671685 -0.176567E+03 0.345E-02 0.88 0.0 T 2 -176.5671703 -0.185304E-05 0.306E-02 0.88 1.0 T 3 -176.5671712 -0.843045E-06 0.287E-02 0.88 1.0 T 4 -176.5671727 -0.152811E-05 0.837E-03 0.88 1.0 T 5 -176.5671740 -0.131346E-05 0.489E-03 0.88 1.8 T 6 -176.5671742 -0.256034E-06 0.160E-03 0.88 5.5 T 7 -176.5671743 -0.128884E-07 0.675E-04 0.88 13.0 T 8 -176.5671743 -0.130784E-07 0.467E-04 0.88 18.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5339865 Eh change -0.1997941E-03 Eh gradient norm : 0.0064095 Eh/α predicted -0.1751051E-03 ( -12.36%) displ. norm : 0.4110316 α lambda -0.2477398E-03 maximum displ.: 0.2142403 α in ANC's #9, #5, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -176.5701253 -0.176570E+03 0.325E-02 0.88 0.0 T 2 -176.5701309 -0.555755E-05 0.240E-02 0.88 1.0 T 3 -176.5701299 0.100704E-05 0.262E-02 0.88 1.0 T 4 -176.5701320 -0.216772E-05 0.827E-03 0.88 1.1 T 5 -176.5701323 -0.279936E-06 0.545E-03 0.88 1.6 T 6 -176.5701324 -0.125510E-06 0.157E-03 0.88 5.6 T 7 -176.5701324 -0.170011E-07 0.936E-04 0.88 9.4 T 8 -176.5701324 -0.398438E-08 0.433E-04 0.88 20.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5341377 Eh change -0.1512232E-03 Eh gradient norm : 0.0078268 Eh/α predicted -0.1447989E-03 ( -4.25%) displ. norm : 0.5260895 α lambda -0.2376286E-03 maximum displ.: 0.2850569 α in ANC's #9, #5, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -176.5679388 -0.176568E+03 0.407E-02 0.89 0.0 T 2 -176.5679392 -0.304734E-06 0.361E-02 0.89 1.0 T 3 -176.5679401 -0.988473E-06 0.302E-02 0.89 1.0 T 4 -176.5679415 -0.136278E-05 0.159E-02 0.89 1.0 T 5 -176.5679427 -0.118564E-05 0.272E-03 0.89 3.2 T 6 -176.5679428 -0.635823E-07 0.136E-03 0.89 6.5 T 7 -176.5679428 -0.170360E-07 0.108E-03 0.89 8.1 T 8 -176.5679428 -0.704023E-08 0.366E-04 0.89 24.0 T 9 -176.5679428 -0.740101E-09 0.214E-04 0.89 41.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.075 sec * total energy : -174.5343261 Eh change -0.1883925E-03 Eh gradient norm : 0.0066562 Eh/α predicted -0.1516988E-03 ( -19.48%) displ. norm : 0.4273960 α lambda -0.3139044E-03 maximum displ.: 0.1808076 α in ANC's #9, #1, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -176.5712957 -0.176571E+03 0.388E-02 0.90 0.0 T 2 -176.5712994 -0.373586E-05 0.355E-02 0.90 1.0 T 3 -176.5713018 -0.239792E-05 0.273E-02 0.90 1.0 T 4 -176.5713034 -0.165209E-05 0.172E-02 0.90 1.0 T 5 -176.5713046 -0.112644E-05 0.445E-03 0.90 2.0 T 6 -176.5713047 -0.118126E-06 0.196E-03 0.90 4.5 T 7 -176.5713047 -0.167084E-07 0.109E-03 0.90 8.1 T 8 -176.5713047 -0.443751E-08 0.683E-04 0.90 12.8 T 9 -176.5713047 -0.524543E-08 0.358E-04 0.90 24.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -174.5344746 Eh change -0.1485305E-03 Eh gradient norm : 0.0092650 Eh/α predicted -0.1856242E-03 ( 24.97%) displ. norm : 0.5727442 α lambda -0.2899999E-03 maximum displ.: 0.3121273 α in ANC's #9, #5, #1, ... * RMSD in coord.: 0.7682953 α energy gain -0.7490221E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9582905749762037E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010044 0.010103 0.010167 0.010220 0.010298 0.010330 0.010376 0.010462 0.010602 0.010652 0.010831 Highest eigenvalues 2.116709 2.196015 2.221305 2.491786 2.510451 2.519609 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -176.5663742 -0.176566E+03 0.484E-02 0.91 0.0 T 2 -176.5663735 0.670836E-06 0.486E-02 0.91 1.0 T 3 -176.5663794 -0.588218E-05 0.293E-02 0.91 1.0 T 4 -176.5663794 -0.154785E-09 0.145E-02 0.91 1.0 T 5 -176.5663814 -0.196817E-05 0.417E-03 0.91 2.1 T 6 -176.5663815 -0.184417E-06 0.188E-03 0.91 4.7 T 7 -176.5663816 -0.161359E-07 0.130E-03 0.91 6.7 T 8 -176.5663816 -0.959753E-08 0.499E-04 0.91 17.6 T 9 -176.5663816 -0.150834E-09 0.425E-04 0.91 20.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.076 sec * total energy : -174.5345840 Eh change -0.1093952E-03 Eh gradient norm : 0.0084808 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0543646 α lambda -0.1817214E-03 maximum displ.: 0.0174723 α in ANC's #2, #48, #30, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -176.5698434 -0.176570E+03 0.123E-02 0.91 0.0 T 2 -176.5698438 -0.372756E-06 0.107E-02 0.91 1.0 T 3 -176.5698440 -0.233789E-06 0.102E-02 0.91 1.0 T 4 -176.5698442 -0.233220E-06 0.340E-03 0.91 2.6 T 5 -176.5698445 -0.254230E-06 0.229E-03 0.91 3.8 T 6 -176.5698445 -0.406411E-07 0.719E-04 0.91 12.2 T 7 -176.5698445 -0.583370E-08 0.294E-04 0.91 29.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -174.5347028 Eh change -0.1187431E-03 Eh gradient norm : 0.0030607 Eh/α predicted -0.9114116E-04 ( -23.25%) displ. norm : 0.0701344 α lambda -0.6733285E-04 maximum displ.: 0.0295497 α in ANC's #2, #21, #30, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -176.5715559 -0.176572E+03 0.976E-03 0.91 0.0 T 2 -176.5715556 0.212077E-06 0.135E-02 0.91 1.0 T 3 -176.5715565 -0.827034E-06 0.539E-03 0.91 1.6 T 4 -176.5715563 0.161689E-06 0.306E-03 0.91 2.9 T 5 -176.5715565 -0.216470E-06 0.120E-03 0.91 7.3 T 6 -176.5715565 -0.198320E-07 0.477E-04 0.91 18.4 T 7 -176.5715565 -0.113403E-08 0.270E-04 0.91 32.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -174.5347493 Eh change -0.4653697E-04 Eh gradient norm : 0.0018396 Eh/α predicted -0.3383528E-04 ( -27.29%) displ. norm : 0.1467715 α lambda -0.4807444E-04 maximum displ.: 0.0658698 α in ANC's #2, #21, #1, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -176.5719543 -0.176572E+03 0.156E-02 0.91 0.0 T 2 -176.5719541 0.260528E-06 0.176E-02 0.91 1.0 T 3 -176.5719551 -0.102152E-05 0.103E-02 0.91 1.0 T 4 -176.5719550 0.818461E-07 0.409E-03 0.91 2.1 T 5 -176.5719554 -0.346010E-06 0.171E-03 0.91 5.1 T 6 -176.5719554 -0.267457E-07 0.754E-04 0.91 11.6 T 7 -176.5719554 -0.222755E-08 0.379E-04 0.91 23.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.076 sec * total energy : -174.5347985 Eh change -0.4917297E-04 Eh gradient norm : 0.0036107 Eh/α predicted -0.2443868E-04 ( -50.30%) displ. norm : 0.1151979 α lambda -0.4652104E-04 maximum displ.: 0.0540215 α in ANC's #2, #1, #21, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -176.5712245 -0.176571E+03 0.109E-02 0.92 0.0 T 2 -176.5712244 0.960849E-07 0.118E-02 0.92 1.0 T 3 -176.5712247 -0.312400E-06 0.706E-03 0.92 1.2 T 4 -176.5712247 -0.697777E-07 0.393E-03 0.92 2.2 T 5 -176.5712248 -0.635383E-07 0.675E-04 0.92 13.0 T 6 -176.5712248 -0.222866E-08 0.450E-04 0.92 19.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -174.5348376 Eh change -0.3912712E-04 Eh gradient norm : 0.0028125 Eh/α predicted -0.2356972E-04 ( -39.76%) displ. norm : 0.2345758 α lambda -0.7625740E-04 maximum displ.: 0.1123156 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -176.5697588 -0.176570E+03 0.212E-02 0.92 0.0 T 2 -176.5697588 0.770711E-07 0.209E-02 0.92 1.0 T 3 -176.5697596 -0.879710E-06 0.133E-02 0.92 1.0 T 4 -176.5697597 -0.107799E-06 0.883E-03 0.92 1.0 T 5 -176.5697601 -0.362265E-06 0.133E-03 0.92 6.6 T 6 -176.5697601 -0.737188E-08 0.109E-03 0.92 8.0 T 7 -176.5697601 -0.852154E-08 0.452E-04 0.92 19.4 T 8 -176.5697601 -0.109631E-08 0.182E-04 0.92 48.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.076 sec * total energy : -174.5348884 Eh change -0.5084109E-04 Eh gradient norm : 0.0020962 Eh/α predicted -0.4022944E-04 ( -20.87%) displ. norm : 0.1349956 α lambda -0.3077881E-04 maximum displ.: 0.0700394 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -176.5695424 -0.176570E+03 0.114E-02 0.92 0.0 T 2 -176.5695423 0.568663E-07 0.111E-02 0.92 1.0 T 3 -176.5695426 -0.281530E-06 0.692E-03 0.92 1.3 T 4 -176.5695426 0.551518E-08 0.468E-03 0.92 1.9 T 5 -176.5695427 -0.131985E-06 0.784E-04 0.92 11.2 T 6 -176.5695427 -0.310257E-08 0.569E-04 0.92 15.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.077 sec * total energy : -174.5349132 Eh change -0.2474687E-04 Eh gradient norm : 0.0021842 Eh/α predicted -0.1567843E-04 ( -36.64%) displ. norm : 0.1619081 α lambda -0.4437163E-04 maximum displ.: 0.0878222 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -176.5700202 -0.176570E+03 0.136E-02 0.93 0.0 T 2 -176.5700200 0.223354E-06 0.137E-02 0.93 1.0 T 3 -176.5700207 -0.655315E-06 0.795E-03 0.93 1.1 T 4 -176.5700206 0.957639E-07 0.567E-03 0.93 1.5 T 5 -176.5700208 -0.272556E-06 0.795E-04 0.93 11.0 T 6 -176.5700208 -0.347569E-08 0.624E-04 0.93 14.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -174.5349480 Eh change -0.3482202E-04 Eh gradient norm : 0.0021851 Eh/α predicted -0.2277617E-04 ( -34.59%) displ. norm : 0.1887028 α lambda -0.4255808E-04 maximum displ.: 0.1047798 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -176.5704132 -0.176570E+03 0.153E-02 0.93 0.0 T 2 -176.5704129 0.335450E-06 0.149E-02 0.93 1.0 T 3 -176.5704137 -0.788162E-06 0.991E-03 0.93 1.0 T 4 -176.5704136 0.767049E-07 0.619E-03 0.93 1.4 T 5 -176.5704140 -0.416338E-06 0.827E-04 0.93 10.6 T 6 -176.5704140 -0.556514E-08 0.618E-04 0.93 14.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.076 sec * total energy : -174.5349801 Eh change -0.3210946E-04 Eh gradient norm : 0.0021514 Eh/α predicted -0.2203720E-04 ( -31.37%) displ. norm : 0.1651055 α lambda -0.3044860E-04 maximum displ.: 0.0946216 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -176.5706733 -0.176571E+03 0.130E-02 0.93 0.0 T 2 -176.5706730 0.293837E-06 0.126E-02 0.93 1.0 T 3 -176.5706736 -0.554552E-06 0.913E-03 0.93 1.0 T 4 -176.5706736 -0.208049E-07 0.409E-03 0.93 2.1 T 5 -176.5706739 -0.315770E-06 0.706E-04 0.93 12.4 T 6 -176.5706739 -0.580877E-08 0.515E-04 0.93 17.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.077 sec * total energy : -174.5350041 Eh change -0.2400800E-04 Eh gradient norm : 0.0017227 Eh/α predicted -0.1563986E-04 ( -34.86%) displ. norm : 0.2313785 α lambda -0.2763602E-04 maximum displ.: 0.1357473 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -176.5709009 -0.176571E+03 0.179E-02 0.94 0.0 T 2 -176.5709003 0.580163E-06 0.177E-02 0.94 1.0 T 3 -176.5709013 -0.932784E-06 0.131E-02 0.94 1.0 T 4 -176.5709015 -0.276443E-06 0.299E-03 0.94 2.9 T 5 -176.5709019 -0.390784E-06 0.148E-03 0.94 5.9 T 6 -176.5709020 -0.298222E-07 0.912E-04 0.94 9.6 T 7 -176.5709020 -0.431291E-08 0.354E-04 0.94 24.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.076 sec * total energy : -174.5350339 Eh change -0.2982165E-04 Eh gradient norm : 0.0015404 Eh/α predicted -0.1414860E-04 ( -52.56%) displ. norm : 0.1657693 α lambda -0.1914800E-04 maximum displ.: 0.0998822 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -176.5707417 -0.176571E+03 0.127E-02 0.94 0.0 T 2 -176.5707412 0.499429E-06 0.144E-02 0.94 1.0 T 3 -176.5707419 -0.687714E-06 0.822E-03 0.94 1.1 T 4 -176.5707420 -0.109526E-06 0.201E-03 0.94 4.4 T 5 -176.5707421 -0.747286E-07 0.122E-03 0.94 7.2 T 6 -176.5707421 -0.100185E-07 0.392E-04 0.94 22.4 T 7 -176.5707421 -0.966139E-09 0.255E-04 0.94 34.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.076 sec * total energy : -174.5350578 Eh change -0.2391060E-04 Eh gradient norm : 0.0015152 Eh/α predicted -0.9691721E-05 ( -59.47%) displ. norm : 0.1945333 α lambda -0.2455727E-04 maximum displ.: 0.1164038 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -176.5709836 -0.176571E+03 0.149E-02 0.95 0.0 T 2 -176.5709828 0.782094E-06 0.180E-02 0.95 1.0 T 3 -176.5709838 -0.103423E-05 0.920E-03 0.95 1.0 T 4 -176.5709839 -0.975136E-07 0.389E-03 0.95 2.3 T 5 -176.5709840 -0.986424E-07 0.107E-03 0.95 8.2 T 6 -176.5709840 -0.105306E-07 0.515E-04 0.95 17.0 T 7 -176.5709840 -0.882949E-09 0.306E-04 0.95 28.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.076 sec * total energy : -174.5350865 Eh change -0.2864728E-04 Eh gradient norm : 0.0016061 Eh/α predicted -0.1248672E-04 ( -56.41%) displ. norm : 0.2181113 α lambda -0.2238338E-04 maximum displ.: 0.1322923 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -176.5702434 -0.176570E+03 0.148E-02 0.95 0.0 T 2 -176.5702430 0.359906E-06 0.150E-02 0.95 1.0 T 3 -176.5702435 -0.459189E-06 0.107E-02 0.95 1.0 T 4 -176.5702437 -0.232184E-06 0.309E-03 0.95 2.8 T 5 -176.5702438 -0.920182E-07 0.113E-03 0.95 7.7 T 6 -176.5702438 -0.104176E-07 0.352E-04 0.95 24.9 T 7 -176.5702438 -0.461199E-09 0.346E-04 0.95 25.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -174.5351112 Eh change -0.2473406E-04 Eh gradient norm : 0.0013646 Eh/α predicted -0.1143141E-04 ( -53.78%) displ. norm : 0.2000760 α lambda -0.1910829E-04 maximum displ.: 0.1201159 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -176.5707120 -0.176571E+03 0.127E-02 0.96 0.0 T 2 -176.5707119 0.348764E-07 0.111E-02 0.96 1.0 T 3 -176.5707120 -0.764553E-07 0.104E-02 0.96 1.0 T 4 -176.5707122 -0.224856E-06 0.296E-03 0.96 3.0 T 5 -176.5707124 -0.137213E-06 0.113E-03 0.96 7.7 T 6 -176.5707124 -0.111052E-07 0.355E-04 0.96 24.7 T 7 -176.5707124 -0.365645E-09 0.320E-04 0.96 27.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -174.5351328 Eh change -0.2159300E-04 Eh gradient norm : 0.0012024 Eh/α predicted -0.9725062E-05 ( -54.96%) displ. norm : 0.1913170 α lambda -0.1780813E-04 maximum displ.: 0.1175275 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -176.5706788 -0.176571E+03 0.116E-02 0.96 0.0 T 2 -176.5706789 -0.120071E-06 0.107E-02 0.96 1.0 T 3 -176.5706792 -0.220519E-06 0.694E-03 0.96 1.3 T 4 -176.5706791 0.450069E-07 0.342E-03 0.96 2.6 T 5 -176.5706793 -0.157474E-06 0.132E-03 0.96 6.7 T 6 -176.5706793 -0.113263E-07 0.433E-04 0.96 20.3 T 7 -176.5706793 -0.270356E-08 0.268E-04 0.96 32.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.075 sec * total energy : -174.5351551 Eh change -0.2231318E-04 Eh gradient norm : 0.0009655 Eh/α predicted -0.9052575E-05 ( -59.43%) displ. norm : 0.2391120 α lambda -0.2184052E-04 maximum displ.: 0.1469348 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -176.5706660 -0.176571E+03 0.148E-02 0.97 0.0 T 2 -176.5706659 0.106938E-07 0.150E-02 0.97 1.0 T 3 -176.5706666 -0.613255E-06 0.788E-03 0.97 1.1 T 4 -176.5706664 0.171701E-06 0.521E-03 0.97 1.7 T 5 -176.5706667 -0.303521E-06 0.164E-03 0.97 5.3 T 6 -176.5706667 -0.235181E-07 0.530E-04 0.97 16.5 T 7 -176.5706667 -0.337104E-08 0.374E-04 0.97 23.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.076 sec * total energy : -174.5351816 Eh change -0.2641953E-04 Eh gradient norm : 0.0010698 Eh/α predicted -0.1119890E-04 ( -57.61%) displ. norm : 0.2616817 α lambda -0.2035771E-04 maximum displ.: 0.1615946 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -176.5706345 -0.176571E+03 0.161E-02 0.97 0.0 T 2 -176.5706344 0.124134E-06 0.166E-02 0.97 1.0 T 3 -176.5706351 -0.729168E-06 0.836E-03 0.97 1.0 T 4 -176.5706350 0.160655E-06 0.484E-03 0.97 1.8 T 5 -176.5706353 -0.306357E-06 0.163E-03 0.97 5.4 T 6 -176.5706353 -0.208405E-07 0.588E-04 0.97 14.9 T 7 -176.5706353 -0.371767E-08 0.408E-04 0.97 21.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.075 sec * total energy : -174.5352051 Eh change -0.2356997E-04 Eh gradient norm : 0.0012008 Eh/α predicted -0.1049159E-04 ( -55.49%) displ. norm : 0.2478892 α lambda -0.1638748E-04 maximum displ.: 0.1549096 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -176.5707318 -0.176571E+03 0.149E-02 0.98 0.0 T 2 -176.5707316 0.247203E-06 0.154E-02 0.98 1.0 T 3 -176.5707322 -0.575580E-06 0.848E-03 0.98 1.0 T 4 -176.5707321 0.692564E-07 0.576E-03 0.98 1.5 T 5 -176.5707323 -0.219482E-06 0.118E-03 0.98 7.5 T 6 -176.5707323 -0.157921E-07 0.484E-04 0.98 18.1 T 7 -176.5707323 -0.218958E-08 0.351E-04 0.98 25.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.075 sec * total energy : -174.5352241 Eh change -0.1895979E-04 Eh gradient norm : 0.0010543 Eh/α predicted -0.8422190E-05 ( -55.58%) displ. norm : 0.2298003 α lambda -0.1494948E-04 maximum displ.: 0.1451694 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -176.5706561 -0.176571E+03 0.140E-02 0.98 0.0 T 2 -176.5706558 0.326585E-06 0.150E-02 0.98 1.0 T 3 -176.5706563 -0.526981E-06 0.874E-03 0.98 1.0 T 4 -176.5706564 -0.561921E-07 0.531E-03 0.98 1.7 T 5 -176.5706565 -0.120648E-06 0.884E-04 0.98 9.9 T 6 -176.5706565 -0.700391E-08 0.523E-04 0.98 16.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.076 sec * total energy : -174.5352415 Eh change -0.1745160E-04 Eh gradient norm : 0.0007584 Eh/α predicted -0.7651569E-05 ( -56.16%) displ. norm : 0.2351082 α lambda -0.1494075E-04 maximum displ.: 0.1497505 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -176.5708590 -0.176571E+03 0.151E-02 0.99 0.0 T 2 -176.5708583 0.732904E-06 0.187E-02 0.99 1.0 T 3 -176.5708594 -0.104627E-05 0.871E-03 0.99 1.0 T 4 -176.5708594 -0.191215E-07 0.459E-03 0.99 1.9 T 5 -176.5708595 -0.135985E-06 0.578E-04 0.99 15.2 T 6 -176.5708595 -0.248420E-08 0.509E-04 0.99 17.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.076 sec * total energy : -174.5352588 Eh change -0.1725843E-04 Eh gradient norm : 0.0007075 Eh/α predicted -0.7654835E-05 ( -55.65%) displ. norm : 0.2248723 α lambda -0.1324211E-04 maximum displ.: 0.1436540 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -176.5707999 -0.176571E+03 0.158E-02 1.00 0.0 T 2 -176.5707988 0.106127E-05 0.207E-02 1.00 1.0 T 3 -176.5708003 -0.147859E-05 0.876E-03 1.00 1.0 T 4 -176.5708002 0.104251E-06 0.230E-03 1.00 3.8 T 5 -176.5708005 -0.253903E-06 0.971E-04 1.00 9.0 T 6 -176.5708005 0.858989E-09 0.435E-04 1.00 20.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -174.5352736 Eh change -0.1480937E-04 Eh gradient norm : 0.0008399 Eh/α predicted -0.6772186E-05 ( -54.27%) displ. norm : 0.2036041 α lambda -0.1126397E-04 maximum displ.: 0.1291178 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -176.5709123 -0.176571E+03 0.141E-02 1.00 0.0 T 2 -176.5709114 0.854295E-06 0.181E-02 1.00 1.0 T 3 -176.5709126 -0.121448E-05 0.798E-03 1.00 1.1 T 4 -176.5709124 0.211205E-06 0.240E-03 1.00 3.6 T 5 -176.5709127 -0.323272E-06 0.125E-03 1.00 7.0 T 6 -176.5709128 -0.225256E-07 0.415E-04 1.00 21.1 T 7 -176.5709128 -0.106013E-08 0.229E-04 1.00 38.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.076 sec * total energy : -174.5352864 Eh change -0.1282977E-04 Eh gradient norm : 0.0008130 Eh/α predicted -0.5736053E-05 ( -55.29%) displ. norm : 0.1918836 α lambda -0.1066610E-04 maximum displ.: 0.1201269 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -176.5710274 -0.176571E+03 0.130E-02 1.00 0.0 T 2 -176.5710268 0.594970E-06 0.151E-02 1.00 1.0 T 3 -176.5710277 -0.895463E-06 0.795E-03 1.01 1.1 T 4 -176.5710275 0.174995E-06 0.259E-03 1.00 3.4 T 5 -176.5710278 -0.288097E-06 0.129E-03 1.00 6.8 T 6 -176.5710278 -0.482165E-07 0.398E-04 1.00 22.0 T 7 -176.5710278 -0.219700E-09 0.246E-04 1.00 35.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -174.5352991 Eh change -0.1263677E-04 Eh gradient norm : 0.0006606 Eh/α predicted -0.5421768E-05 ( -57.10%) displ. norm : 0.2094991 α lambda -0.1169072E-04 maximum displ.: 0.1288413 α in ANC's #2, #1, #8, ... * RMSD in coord.: 0.3429776 α energy gain -0.8244578E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9610818814237414E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010047 0.010103 0.010189 0.010230 0.010295 0.010335 0.010388 0.010472 0.010583 0.010661 0.010842 Highest eigenvalues 2.117193 2.197492 2.222425 2.496488 2.508945 2.515354 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -176.5709387 -0.176571E+03 0.138E-02 1.01 0.0 T 2 -176.5709384 0.363101E-06 0.141E-02 1.01 1.0 T 3 -176.5709389 -0.527904E-06 0.950E-03 1.01 1.0 T 4 -176.5709389 0.175214E-08 0.262E-03 1.01 3.3 T 5 -176.5709391 -0.214589E-06 0.134E-03 1.01 6.5 T 6 -176.5709391 -0.438140E-07 0.334E-04 1.01 26.2 T 7 -176.5709391 -0.318664E-09 0.230E-04 1.01 38.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -174.5353124 Eh change -0.1332524E-04 Eh gradient norm : 0.0005947 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0216572 α lambda -0.3718253E-06 maximum displ.: 0.0107794 α in ANC's #8, #6, #2, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -176.5710913 -0.176571E+03 0.321E-03 1.01 0.0 T 2 -176.5710913 0.309022E-07 0.446E-03 1.01 2.0 T 3 -176.5710913 -0.685483E-07 0.164E-03 1.01 5.4 T 4 -176.5710913 0.378719E-08 0.109E-03 1.01 8.0 T 5 -176.5710913 -0.900513E-08 0.334E-04 1.01 26.3 T 6 -176.5710913 -0.115924E-08 0.927E-05 1.01 94.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -174.5353169 Eh change -0.4510158E-05 Eh gradient norm : 0.0003462 Eh/α predicted -0.1791920E-05 ( -60.27%) displ. norm : 0.0833144 α lambda -0.1013014E-04 maximum displ.: 0.0416435 α in ANC's #8, #6, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0262662 Eh -16.4823 kcal/mol total RMSD : 1.1950007 a0 0.6324 Å total power (kW/mol): -1.0141448 (step) -5.1166 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.478 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.817 sec ( 6.059%) ANC generation ... 0 min, 0.049 sec ( 0.365%) coordinate transformation ... 0 min, 0.007 sec ( 0.052%) single point calculation ... 0 min, 12.520 sec ( 92.888%) optimization log ... 0 min, 0.029 sec ( 0.214%) hessian update ... 0 min, 0.006 sec ( 0.046%) rational function ... 0 min, 0.020 sec ( 0.152%) ================ final structure: ================ 130 xtb: 6.5.1 (b24c23e) N -3.11557323150102 -4.05978781256020 2.23505568388483 C -2.31727848642359 -5.10668230529643 1.61041228211049 C -2.11336714072256 -6.25900225462515 2.58337214903057 N -3.30501678958400 -6.41256989733639 3.41408009156563 C -4.40829370332305 -7.00281859502446 2.66525009158853 C -5.69793807272979 -6.67426388135272 3.40215272411773 N -5.68581205373001 -5.26095487743870 3.74797312611369 Mo -3.93215083029301 -4.33323753441352 4.04253476275955 N -2.44600839671690 -4.94634449352068 5.29029544847712 C -2.80760203171734 -6.25478180424382 5.79613747658883 C -2.98813107670197 -7.21837464415908 4.60286904007940 H -3.75846944966097 -6.18302525125392 6.35285940049304 H -2.06112737345256 -6.66228254795696 6.48279157138752 H -3.79265470376768 -7.92361250553802 4.81528134939021 H -2.07759773648838 -7.80091769941695 4.42955806197021 H -6.52270507536313 -6.92441342923774 2.72963190848116 H -5.79751403724020 -7.29986231633653 4.30624951936229 H -4.44823276875402 -6.54712810476656 1.67246480517062 H -4.28501813974451 -8.08761992244544 2.54479281315155 H -1.32401247781510 -4.73433895414376 1.32604663797110 H -2.80853827838903 -5.46650244347122 0.69355229340529 H -1.27795903563710 -6.01343672038918 3.24047846807529 H -1.88173280481829 -7.18654175593490 2.04195621250136 C 0.06238558095812 2.98149989113197 2.91449499402034 C -1.33877461740905 3.06478979980491 3.50868418641194 C -1.67363112171915 1.84012390208366 4.35541518827549 O -1.73629286934156 0.66165409076790 3.53745431309039 C -2.89708349460178 0.02114806613528 3.39938542060656 O -3.94438631015706 0.33017124050132 3.96547829410317 N -2.76866294440133 -1.02619292100898 2.57351605070700 C -3.89381287647109 -1.73510890981591 1.99423243918090 C -3.48639809635377 -3.02388035419211 1.25418697312612 C -4.73827085514933 -3.49494006009368 0.44751487630485 C -4.63712781614815 -3.24708918744223 -1.05903311360629 C -4.15804947647168 -1.82571916685978 -1.33684755820736 C -2.76056251415927 -1.58587420384650 -0.73963825623534 C -2.36385669378498 -2.69433754042585 0.24162146255952 C -11.20996199140165 0.29809174862692 9.05450675001386 C -10.91942205972426 -1.07013222767453 8.44964767459308 C -9.52710567216496 -1.11324794185565 7.83632190218490 O -9.31952411333073 -2.42900011430085 7.29383888402165 C -8.12439416326592 -2.71086608312248 6.78661387876759 O -7.19643396351669 -1.90486853782720 6.75138671923315 N -8.07831196938825 -3.97377416898415 6.33775187922657 C -6.94675940455090 -4.63639791479202 5.73081771503687 C -6.98510516778894 -4.71804867596296 4.17154151270369 C -8.22288632826782 -5.55478523834016 3.77313851501358 C -8.58227808193541 -5.33694840694248 2.30386208497388 C -9.16241672368854 -3.93030712165844 2.11402799744590 C -8.61005375141188 -2.96773930337750 3.17086240006442 C -7.16843115512375 -3.31177248363043 3.54657075250724 C -3.59599429538770 2.55534120272637 8.70809346336210 C -3.74352263155073 1.31649743137773 7.83159819920464 C -2.43533798129601 0.53805445902639 7.76993400128324 O -2.58127469770102 -0.55433849661221 6.84708318064992 C -1.43109894228719 -1.07415852730138 6.30315391212162 O -0.33043705604346 -0.65280092994049 6.57153556822759 N -1.72613081675903 -2.04928000761717 5.43125806707574 C -0.82444149390482 -3.11390393741609 5.05982219311033 C -1.16342680021587 -4.44174962537037 5.78557184542600 C -1.25261259813621 -4.18644542680070 7.31053653871844 C 0.05086509939334 -3.68753231007631 7.94577980352979 C 1.28816518626713 -4.41630907770011 7.40037862871754 C 0.89128142046533 -5.71477126287262 6.71212106233911 C 0.00907821695029 -5.43019558209064 5.49580045981369 H 0.80597521950733 2.92869238239246 3.70588439263593 H 0.26409198504415 3.85875619269738 2.30645687979764 H 0.15880929326838 2.09514145018933 2.29259234987122 H -2.07967789479333 3.15707204950337 2.71193470532057 H -1.41954736924221 3.94213039618121 4.15127386159072 H -2.63635160009177 1.96368935567160 4.85986848277447 H -0.88627544051102 1.65311932602768 5.09093298347075 H -1.86881836639908 -1.12779167813128 2.13220608210411 H -4.41949641104757 -1.06809102084376 1.30393989142586 H -4.57261762802422 -2.01323102609970 2.80550858072660 H -4.90351316836328 -4.55813889924587 0.63486846207716 H -5.61430718973147 -2.96300327354528 0.82148662257537 H -5.62165734965903 -3.39391188937380 -1.50525538821419 H -3.95911705860155 -3.96067348039074 -1.52687220733079 H -4.13852476820551 -1.65126108537723 -2.41236268121526 H -4.87851000933873 -1.12404748027468 -0.91174325403652 H -2.72126109379858 -0.60918285696672 -0.25528504766559 H -2.01476174305710 -1.57357259359878 -1.53561285668264 H -2.14262290156353 -3.58152716271408 -0.34634672748045 H -1.44225993560272 -2.41995544852807 0.76064918480965 H -11.15311791677046 1.07379526994466 8.29497022794155 H -10.49492735940338 0.53079163576740 9.83976169878468 H -12.20765089584978 0.30821512489724 9.48351425230542 H -11.65097836355084 -1.29995880832951 7.67417045578945 H -10.98752102442015 -1.84127164188051 9.21799760571303 H -8.75376236395830 -0.91365628445459 8.58561758297261 H -9.42249659713411 -0.37953572119623 7.02962413393824 H -8.93350002946115 -4.50107650230416 6.44968445824722 H -6.90244358256525 -5.65479741950657 6.12931358670468 H -6.03064146589579 -4.10640106587278 6.01582834343690 H -8.08219205474762 -6.60824965202513 4.00413045305230 H -9.06660797791944 -5.21742001869457 4.37476910425738 H -9.30732176626638 -6.08549827188952 1.98450780872667 H -7.69108255069127 -5.44822985276668 1.68600667324127 H -8.91690818388107 -3.56655680654724 1.11632884157792 H -10.24955013137389 -3.95643808427198 2.19281309453505 H -9.23466022146532 -2.98600437490051 4.06509882623455 H -8.63572882934066 -1.94515404012460 2.78971242569456 H -6.79935804976852 -2.54953462272026 4.22972485347909 H -6.55556266292143 -3.28226067718443 2.64334061177581 H -4.53425416592264 3.10105491875775 8.73955908048463 H -2.82554771779843 3.21172689527070 8.31295662649607 H -3.32367791622127 2.27368167827606 9.72152571076363 H -4.52821675522485 0.66922662616187 8.22979739609166 H -4.03157696510643 1.60509024102452 6.81812341446032 H -2.17407003442552 0.12665323895371 8.75102899229020 H -1.61047286175277 1.17231466896773 7.43393575304335 H -2.69464249022029 -2.34633157518456 5.28756452982226 H 0.18952594187406 -2.79605770175612 5.30059641190753 H -0.92565563937800 -3.27212116439672 3.97800355424174 H -2.05574741811707 -3.46785096985334 7.50474532821288 H -1.54495343119764 -5.11612359967432 7.79789814896583 H 0.16359392890794 -2.61517564220968 7.78670737877616 H -0.02749355748948 -3.84186801918649 9.02378375761051 H 1.98415747136044 -4.62283999018304 8.21367152910324 H 1.81051263654337 -3.78087056687375 6.68239270322971 H 0.37267894598728 -6.35884131511992 7.42350977045831 H 1.78502869596077 -6.24518666175136 6.37982171958634 H -0.37948494586351 -6.37852448968837 5.12972225750997 H 0.63286416902412 -5.00759028419559 4.70564094740236 N -4.44886954830103 -2.87288302315489 4.97265045694698 N -4.82797303655483 -1.62784382847985 5.55435951405392 H -4.73321140572559 -0.85704438316130 4.84083238918562 H -5.79333416767575 -1.70794650102174 5.96754577231639 H -4.16000453950826 -1.35478133037152 6.29811472467414 Bond Distances (Angstroems) --------------------------- N1-C2=1.4572 N1-Mo8=2.0021 N1-C32=1.4740 C2-N1=1.4572 C2-C3=1.5219 C2-H20=1.0982 C2-H21=1.1007 C3-C2=1.5219 C3-N4=1.4607 C3-H22=1.0909 C3-H23=1.0987 N4-C3=1.4607 N4-C5=1.4582 N4-Mo8=2.2609 N4-C11=1.4707 C5-N4=1.4582 C5-C6=1.5212 C5-H18=1.0931 C5-H19=1.0984 C6-C5=1.5212 C6-N7=1.4551 C6-H16=1.0932 C6-H17=1.1039 N7-C6=1.4551 N7-Mo8=2.0057 N7-C46=1.4705 Mo8-N1=2.0021 Mo8-N4=2.2609 Mo8-N7=2.0057 Mo8-N9=2.0350 Mo8-C10=2.8341 Mo8-N126=1.8069 N9-Mo8=2.0350 N9-C10=1.4487 N9-C60=1.4646 C10-Mo8=2.8341 C10-N9=1.4487 C10-C11=1.5443 C10-H12=1.1042 C10-H13=1.0931 C11-N4=1.4707 C11-C10=1.5443 C11-H14=1.0908 C11-H15=1.0947 H12-C10=1.1042 H13-C10=1.0931 H14-C11=1.0908 H15-C11=1.0947 H16-C6=1.0932 H17-C6=1.1039 H18-C5=1.0931 H19-C5=1.0984 H20-C2=1.0982 H21-C2=1.1007 H22-C3=1.0909 H23-C3=1.0987 C24-C25=1.5242 C24-H66=1.0872 C24-H67=1.0863 C24-H68=1.0871 C25-C24=1.5242 C25-C26=1.5261 C25-H69=1.0919 C25-H70=1.0905 C26-C25=1.5261 C26-O27=1.4359 C26-H71=1.0939 C26-H72=1.0936 O27-C26=1.4359 O27-C28=1.3329 C28-O27=1.3329 C28-O29=1.2300 C28-N30=1.3400 O29-C28=1.2300 N30-C28=1.3400 N30-C31=1.4505 N30-H73=1.0074 C31-N30=1.4505 C31-C32=1.5410 C31-H74=1.0944 C31-H75=1.0938 C32-N1=1.4740 C32-C31=1.5410 C32-C33=1.5620 C32-C37=1.5473 C33-C32=1.5620 C33-C34=1.5301 C33-H76=1.0922 C33-H77=1.0910 C34-C33=1.5301 C34-C35=1.5254 C34-H78=1.0909 C34-H79=1.0899 C35-C34=1.5254 C35-C36=1.5386 C35-H80=1.0897 C35-H81=1.0918 C36-C35=1.5386 C36-C37=1.5326 C36-H82=1.0909 C36-H83=1.0908 C37-C32=1.5473 C37-C36=1.5326 C37-H84=1.0871 C37-H85=1.0927 C38-C39=1.5239 C38-H86=1.0871 C38-H87=1.0872 C38-H88=1.0861 C39-C38=1.5239 C39-C40=1.5220 C39-H89=1.0906 C39-H90=1.0907 C40-C39=1.5220 C40-O41=1.4383 C40-H91=1.0951 C40-H92=1.0955 O41-C40=1.4383 O41-C42=1.3286 C42-O41=1.3286 C42-O43=1.2296 C42-N44=1.3411 O43-C42=1.2296 N44-C42=1.3411 N44-C45=1.4449 N44-H93=1.0109 C45-N44=1.4449 C45-C46=1.5619 C45-H94=1.0945 C45-H95=1.0961 C46-N7=1.4705 C46-C45=1.5619 C46-C47=1.5463 C46-C51=1.5498 C47-C46=1.5463 C47-C48=1.5282 C47-H96=1.0876 C47-H97=1.0898 C48-C47=1.5282 C48-C49=1.5334 C48-H98=1.0900 C48-H99=1.0901 C49-C48=1.5334 C49-C50=1.5325 C49-H100=1.0900 C49-H101=1.0903 C50-C49=1.5325 C50-C51=1.5290 C50-H102=1.0909 C50-H103=1.0916 C51-C46=1.5498 C51-C50=1.5290 C51-H104=1.0881 C51-H105=1.0919 C52-C53=1.5247 C52-H106=1.0859 C52-H107=1.0865 C52-H108=1.0865 C53-C52=1.5247 C53-C54=1.5235 C53-H109=1.0924 C53-H110=1.0924 C54-C53=1.5235 C54-O55=1.4375 C54-H111=1.0955 C54-H112=1.0934 O55-C54=1.4375 O55-C56=1.3744 C56-O55=1.3744 C56-O57=1.2087 C56-N58=1.3409 O57-C56=1.2087 N58-C56=1.3409 N58-C59=1.4438 N58-H113=1.0232 C59-N58=1.4438 C59-C60=1.5507 C59-H114=1.0896 C59-H115=1.0980 C60-N9=1.4646 C60-C59=1.5507 C60-C61=1.5488 C60-C65=1.5607 C61-C60=1.5488 C61-C62=1.5335 C61-H116=1.0950 C61-H117=1.0896 C62-C61=1.5335 C62-C63=1.5361 C62-H118=1.0899 C62-H119=1.0918 C63-C62=1.5361 C63-C64=1.5222 C63-H120=1.0902 C63-H121=1.0918 C64-C63=1.5222 C64-C65=1.5293 C64-H122=1.0908 C64-H123=1.0911 C65-C60=1.5607 C65-C64=1.5293 C65-H124=1.0883 C65-H125=1.0918 H66-C24=1.0872 H67-C24=1.0863 H68-C24=1.0871 H69-C25=1.0919 H70-C25=1.0905 H71-C26=1.0939 H72-C26=1.0936 H73-N30=1.0074 H74-C31=1.0944 H75-C31=1.0938 H76-C33=1.0922 H77-C33=1.0910 H78-C34=1.0909 H79-C34=1.0899 H80-C35=1.0897 H81-C35=1.0918 H82-C36=1.0909 H83-C36=1.0908 H84-C37=1.0871 H85-C37=1.0927 H86-C38=1.0871 H87-C38=1.0872 H88-C38=1.0861 H89-C39=1.0906 H90-C39=1.0907 H91-C40=1.0951 H92-C40=1.0955 H93-N44=1.0109 H94-C45=1.0945 H95-C45=1.0961 H96-C47=1.0876 H97-C47=1.0898 H98-C48=1.0900 H99-C48=1.0901 H100-C49=1.0900 H101-C49=1.0903 H102-C50=1.0909 H103-C50=1.0916 H104-C51=1.0881 H105-C51=1.0919 H106-C52=1.0859 H107-C52=1.0865 H108-C52=1.0865 H109-C53=1.0924 H110-C53=1.0924 H111-C54=1.0955 H112-C54=1.0934 H113-N58=1.0232 H114-C59=1.0896 H115-C59=1.0980 H116-C61=1.0950 H117-C61=1.0896 H118-C62=1.0899 H119-C62=1.0918 H120-C63=1.0902 H121-C63=1.0918 H122-C64=1.0908 H123-C64=1.0911 H124-C65=1.0883 H125-C65=1.0918 N126-Mo8=1.8069 N126-N127=1.4256 N127-N126=1.4256 N127-H128=1.0546 N127-H129=1.0531 N127-H130=1.0363 H128-N127=1.0546 H129-N127=1.0531 H130-N127=1.0363 C H Rav=1.0919 sigma=0.0038 Rmin=1.0859 Rmax=1.1042 69 C C Rav=1.5357 sigma=0.0125 Rmin=1.5212 Rmax=1.5620 30 N H Rav=1.0309 sigma=0.0187 Rmin=1.0074 Rmax=1.0546 6 N C Rav=1.4347 sigma=0.0478 Rmin=1.3400 Rmax=1.4740 15 N N Rav=1.4256 sigma=0.0000 Rmin=1.4256 Rmax=1.4256 1 O C Rav=1.3351 sigma=0.0888 Rmin=1.2087 Rmax=1.4383 9 Mo C Rav=2.8341 sigma=0.0000 Rmin=2.8341 Rmax=2.8341 1 Mo N Rav=2.0221 sigma=0.1444 Rmin=1.8069 Rmax=2.2609 5 selected bond angles (degree) -------------------- Mo8-N1-C2=120.82 C32-N1-C2=110.94 C32-N1-Mo8=126.45 C3-C2-N1=110.08 H20-C2-N1=111.28 H20-C2-C3=107.52 H21-C2-N1=110.33 H21-C2-C3=110.17 H21-C2-H20=107.39 N4-C3-C2=109.50 H22-C3-C2=108.50 H22-C3-N4=107.81 H23-C3-C2=110.64 H23-C3-N4=111.31 H23-C3-H22=108.99 C5-N4-C3=111.58 Mo8-N4-C3=106.72 Mo8-N4-C5=107.77 C11-N4-C3=109.97 C11-N4-C5=110.88 C11-N4-Mo8=109.81 C6-C5-N4=107.77 H18-C5-N4=108.98 H18-C5-C6=108.60 H19-C5-N4=111.79 H19-C5-C6=111.20 H19-C5-H18=108.43 N7-C6-C5=108.53 H16-C6-C5=106.99 H16-C6-N7=112.01 H17-C6-C5=110.54 H17-C6-N7=110.89 H17-C6-H16=107.82 Mo8-N7-C6=119.44 C46-N7-C6=114.82 C46-N7-Mo8=124.02 N4-Mo8-N1= 76.20 N7-Mo8-N1=106.69 N7-Mo8-N4= 77.07 N9-Mo8-N1=107.27 N9-Mo8-N4= 71.99 N9-Mo8-N7=126.10 C10-Mo8-N1=119.30 C10-Mo8-N4= 55.83 C10-Mo8-N7= 97.13 C10-Mo8-N9= 29.14 N126-Mo8-N1=118.10 N126-Mo8-N4=164.95 N126-Mo8-N7=101.50 N126-Mo8-N9= 97.86 N126-Mo8-C10=110.06 C10-N9-Mo8=107.69 C60-N9-Mo8=137.99 C60-N9-C10=114.31 N9-C10-Mo8= 43.16 C11-C10-Mo8= 84.18 C11-C10-N9=108.84 H12-C10-Mo8= 85.77 H12-C10-N9=109.41 H12-C10-C11=109.24 H13-C10-Mo8=155.85 H13-C10-N9=112.68 H13-C10-C11=109.43 H13-C10-H12=107.19 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=353.75 C3-C2-N1-C32=188.04 H20-C2-N1-Mo8=234.65 H20-C2-N1-C32= 68.94 H21-C2-N1-Mo8=115.55 H21-C2-N1-C32=309.84 N4-C3-C2-N1= 34.48 N4-C3-C2-H20=155.85 N4-C3-C2-H21=272.58 H22-C3-C2-N1=277.05 H22-C3-C2-H20= 38.42 H22-C3-C2-H21=155.15 H23-C3-C2-N1=157.53 H23-C3-C2-H20=278.91 H23-C3-C2-H21= 35.64 C5-N4-C3-C2= 73.70 C5-N4-C3-H22=191.56 C5-N4-C3-H23=311.05 Mo8-N4-C3-C2=316.23 Mo8-N4-C3-H22= 74.09 Mo8-N4-C3-H23=193.57 C11-N4-C3-C2=197.17 C11-N4-C3-H22=315.03 C11-N4-C3-H23= 74.51 C6-C5-N4-C3=200.00 C6-C5-N4-Mo8=316.85 C6-C5-N4-C11= 77.05 H18-C5-N4-C3=317.68 H18-C5-N4-Mo8= 74.52 H18-C5-N4-C11=194.73 H19-C5-N4-C3= 77.52 H19-C5-N4-Mo8=194.36 H19-C5-N4-C11=314.57 N7-C6-C5-N4= 46.76 N7-C6-C5-H18=288.84 N7-C6-C5-H19=169.60 H16-C6-C5-N4=167.80 H16-C6-C5-H18= 49.88 H16-C6-C5-H19=290.65 H17-C6-C5-N4=284.95 H17-C6-C5-H18=167.02 H17-C6-C5-H19= 47.79 Mo8-N7-C6-C5=331.61 Mo8-N7-C6-H16=213.71 Mo8-N7-C6-H17= 93.20 C46-N7-C6-C5=165.98 C46-N7-C6-H16= 48.08 C46-N7-C6-H17=287.57 N4-Mo8-N1-C2=346.11 N4-Mo8-N1-C32=149.46 N7-Mo8-N1-C2=274.42 N7-Mo8-N1-C32= 77.77 N9-Mo8-N1-C2= 51.93 N9-Mo8-N1-C32=215.27 C10-Mo8-N1-C2= 22.90 C10-Mo8-N1-C32=186.24 N126-Mo8-N1-C2=161.09 N126-Mo8-N1-C32=324.44 N1-Mo8-N4-C3= 31.63 N1-Mo8-N4-C5=271.67 N1-Mo8-N4-C11=150.80 N7-Mo8-N4-C3=142.72 N7-Mo8-N4-C5= 22.76 N7-Mo8-N4-C11=261.88 N9-Mo8-N4-C3=277.98 N9-Mo8-N4-C5=158.02 N9-Mo8-N4-C11= 37.14 C10-Mo8-N4-C3=250.77 C10-Mo8-N4-C5=130.80 C10-Mo8-N4-C11= 9.93 N126-Mo8-N4-C3=228.95 N126-Mo8-N4-C5=108.99 N126-Mo8-N4-C11=348.12 N1-Mo8-N7-C6= 74.73 N1-Mo8-N7-C46=238.97 N4-Mo8-N7-C6= 3.65 N4-Mo8-N7-C46=167.88 N9-Mo8-N7-C6=307.71 N9-Mo8-N7-C46=111.94 C10-Mo8-N7-C6=311.20 C10-Mo8-N7-C46=115.43 N126-Mo8-N7-C6=198.98 N126-Mo8-N7-C46= 3.21 C10-N9-Mo8-N1=240.34 C10-N9-Mo8-N4=309.02 C10-N9-Mo8-N7= 7.13 C10-N9-Mo8-N126=117.61 C60-N9-Mo8-N1= 60.00 C60-N9-Mo8-N4=128.68 C60-N9-Mo8-N7=186.79 C60-N9-Mo8-C10=179.66 C60-N9-Mo8-N126=297.27 Mo8-C10-N9-C60=180.25 C11-C10-N9-Mo8= 58.64 C11-C10-N9-C60=238.89 H12-C10-N9-Mo8=299.34 H12-C10-N9-C60=119.59 H13-C10-N9-Mo8=180.20 H13-C10-N9-C60= 0.45 CMA Distance (Angstroems) --------------------------- R(CMA): 4.7501 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 301 : : # atomic orbitals 300 : : # shells 186 : : # electrons 317 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : 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 -176.5710913 -0.176571E+03 0.798E-05 1.01 0.0 T 2 -176.5710913 0.179369E-09 0.154E-04 1.01 56.9 T 3 -176.5710913 -0.266027E-09 0.199E-05 1.01 440.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7999892 -21.7688 ... ... ... ... 153 2.0000 -0.4387717 -11.9396 154 2.0000 -0.4250281 -11.5656 155 2.0000 -0.4145307 -11.2800 156 2.0000 -0.4060902 -11.0503 157 2.0000 -0.3900096 -10.6127 158 2.0000 -0.3803191 -10.3490 159 1.0000 -0.3195762 -8.6961 (HOMO) 160 -0.2825802 -7.6894 (LUMO) 161 -0.2666125 -7.2549 162 -0.2626085 -7.1459 163 -0.2603755 -7.0852 164 -0.2537664 -6.9053 ... ... ... 300 2.1174887 57.6198 ------------------------------------------------------------- HL-Gap 0.0369960 Eh 1.0067 eV Fermi-level -0.3255129 Eh -8.8577 eV SCC (total) 0 d, 0 h, 0 min, 0.130 sec SCC setup ... 0 min, 0.003 sec ( 2.133%) Dispersion ... 0 min, 0.002 sec ( 1.702%) classical contributions ... 0 min, 0.000 sec ( 0.231%) integral evaluation ... 0 min, 0.012 sec ( 9.028%) iterations ... 0 min, 0.036 sec ( 27.516%) molecular gradient ... 0 min, 0.076 sec ( 58.448%) printout ... 0 min, 0.001 sec ( 0.922%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -174.535316905912 Eh :: :: total w/o Gsasa/hb -174.491504188624 Eh :: :: gradient norm 0.000346697149 Eh/a0 :: :: HOMO-LUMO gap 1.006712501470 eV :: ::.................................................:: :: SCC energy -176.571091343003 Eh :: :: -> isotropic ES 0.312968403739 Eh :: :: -> anisotropic ES 0.003587980942 Eh :: :: -> anisotropic XC 0.073837339169 Eh :: :: -> dispersion -0.170396880154 Eh :: :: -> Gsolv -0.091286311489 Eh :: :: -> Gelec -0.047473594201 Eh :: :: -> Gsasa -0.048336597160 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.025654712122 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00035 estimated CPU time 57.01 min estimated wall time 7.13 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -34.41 3.94 8.82 19.59 23.77 27.37 eigval : 29.28 32.95 37.43 40.11 44.44 46.48 eigval : 50.70 57.73 60.56 66.77 68.10 73.36 eigval : 75.33 76.39 79.46 86.09 89.27 96.20 eigval : 102.65 105.04 110.27 116.60 124.55 131.16 eigval : 142.36 144.20 147.41 153.86 158.93 165.53 eigval : 168.45 174.78 178.87 192.21 194.81 201.20 eigval : 205.17 209.33 216.10 220.67 225.71 227.07 eigval : 234.98 236.87 240.45 242.25 248.20 253.63 eigval : 257.79 259.52 273.47 281.62 286.21 291.11 eigval : 301.46 308.56 319.02 322.09 326.66 328.12 eigval : 346.16 351.54 352.53 356.12 366.27 369.24 eigval : 379.55 383.33 391.61 400.94 403.72 422.49 eigval : 424.86 432.26 433.02 451.09 464.37 467.75 eigval : 470.15 472.97 476.31 476.94 482.13 502.14 eigval : 509.72 537.57 541.11 543.88 551.52 559.54 eigval : 562.13 563.62 571.31 584.23 602.94 615.88 eigval : 636.34 638.38 648.48 671.33 675.95 679.38 eigval : 683.90 687.11 704.44 751.85 753.78 775.51 eigval : 783.50 786.94 798.99 800.25 802.20 810.13 eigval : 822.97 836.76 846.29 849.30 857.24 875.58 eigval : 888.92 889.99 891.36 896.51 901.57 903.57 eigval : 905.40 908.27 911.16 924.94 938.02 939.69 eigval : 940.32 945.54 948.20 957.65 962.69 963.44 eigval : 965.93 966.45 970.15 978.76 980.37 982.91 eigval : 985.29 987.00 1005.49 1008.31 1009.61 1014.09 eigval : 1021.59 1024.30 1030.86 1037.17 1047.31 1054.15 eigval : 1064.56 1070.92 1079.22 1081.60 1083.22 1089.00 eigval : 1089.99 1091.79 1092.33 1095.18 1097.71 1099.63 eigval : 1106.33 1107.37 1113.02 1114.88 1117.07 1119.00 eigval : 1122.80 1129.90 1131.26 1131.73 1135.72 1142.54 eigval : 1142.62 1143.95 1147.32 1147.57 1149.43 1149.89 eigval : 1151.33 1153.14 1156.40 1157.51 1157.73 1158.54 eigval : 1163.52 1172.34 1176.00 1176.68 1184.04 1190.43 eigval : 1192.51 1197.80 1202.05 1206.72 1215.13 1219.41 eigval : 1219.97 1221.19 1224.17 1226.73 1229.25 1231.67 eigval : 1233.71 1234.71 1236.73 1239.64 1243.17 1244.93 eigval : 1248.72 1250.54 1254.18 1254.53 1254.65 1257.46 eigval : 1259.90 1263.21 1267.99 1287.37 1292.76 1297.46 eigval : 1306.04 1311.70 1312.37 1313.58 1318.96 1321.56 eigval : 1321.84 1322.94 1326.11 1329.95 1330.60 1334.47 eigval : 1336.64 1338.36 1339.21 1340.14 1342.09 1343.99 eigval : 1345.70 1346.42 1346.67 1347.80 1348.13 1349.63 eigval : 1350.95 1354.05 1354.90 1362.63 1387.74 1406.43 eigval : 1410.54 1410.79 1412.11 1415.47 1422.43 1427.74 eigval : 1432.75 1437.73 1438.33 1447.40 1454.05 1463.01 eigval : 1464.69 1466.21 1466.75 1467.07 1468.06 1469.93 eigval : 1476.28 1481.29 1484.51 1485.21 1485.89 1486.72 eigval : 1487.47 1487.87 1488.24 1489.33 1491.98 1492.78 eigval : 1492.81 1493.18 1494.49 1497.13 1502.29 1504.06 eigval : 1507.25 1508.27 1511.80 1516.76 1525.94 1526.30 eigval : 1675.89 1686.76 1763.41 2717.36 2778.84 2788.13 eigval : 2808.50 2846.17 2887.51 2888.18 2896.81 2899.12 eigval : 2917.13 2923.19 2928.02 2930.83 2934.06 2935.77 eigval : 2941.70 2942.30 2948.29 2950.95 2953.75 2953.91 eigval : 2954.21 2954.45 2959.97 2963.66 2964.67 2964.98 eigval : 2967.80 2969.30 2970.47 2971.79 2976.11 2978.20 eigval : 2979.56 2981.53 2982.75 2983.59 2984.08 2984.19 eigval : 2984.74 2990.59 2991.43 2993.43 2993.51 2994.23 eigval : 2996.05 2999.20 3000.02 3000.56 3000.60 3002.77 eigval : 3003.70 3004.20 3004.59 3008.34 3008.60 3009.63 eigval : 3019.04 3020.62 3023.66 3029.12 3035.88 3039.37 eigval : 3041.65 3043.38 3046.81 3048.87 3051.64 3052.59 eigval : 3055.82 3058.18 3061.53 3132.94 3418.63 3441.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7999892 -21.7688 ... ... ... ... 147 2.0000 -0.4536541 -12.3446 148 2.0000 -0.4524963 -12.3131 149 2.0000 -0.4514018 -12.2833 150 2.0000 -0.4464263 -12.1479 151 2.0000 -0.4453110 -12.1175 152 2.0000 -0.4422123 -12.0332 153 2.0000 -0.4387717 -11.9396 154 2.0000 -0.4250282 -11.5656 155 2.0000 -0.4145307 -11.2800 156 2.0000 -0.4060902 -11.0503 157 2.0000 -0.3900096 -10.6127 158 2.0000 -0.3803192 -10.3490 159 1.0000 -0.3195763 -8.6961 (HOMO) 160 -0.2825803 -7.6894 (LUMO) 161 -0.2666126 -7.2549 162 -0.2626085 -7.1459 163 -0.2603756 -7.0852 164 -0.2537665 -6.9053 165 -0.2122121 -5.7746 166 -0.1558108 -4.2398 167 -0.1039543 -2.8287 168 -0.0916143 -2.4930 169 -0.0888633 -2.4181 170 -0.0852057 -2.3186 ... ... ... 300 2.1174885 57.6198 ------------------------------------------------------------- HL-Gap 0.0369960 Eh 1.0067 eV Fermi-level -0.3255130 Eh -8.8577 eV # Z covCN q C6AA α(0) 1 7 N 2.671 -0.289 27.441 7.780 2 6 C 3.812 0.008 20.440 6.435 3 6 C 3.827 -0.016 20.848 6.497 4 7 N 3.518 -0.111 23.407 7.186 5 6 C 3.819 -0.012 20.768 6.486 6 6 C 3.817 0.005 20.474 6.440 7 7 N 2.675 -0.279 27.200 7.746 8 42 Mo 4.799 0.453 366.988 39.401 9 7 N 2.671 -0.309 27.941 7.851 10 6 C 3.957 0.009 20.350 6.410 11 6 C 3.800 -0.021 20.947 6.516 12 1 H 0.923 0.046 2.370 2.408 13 1 H 0.924 0.060 2.201 2.320 14 1 H 0.924 0.075 2.028 2.227 15 1 H 0.924 0.067 2.124 2.279 16 1 H 0.924 0.074 2.040 2.234 17 1 H 0.923 0.041 2.436 2.441 18 1 H 0.924 0.079 1.994 2.208 19 1 H 0.923 0.069 2.097 2.265 20 1 H 0.923 0.051 2.311 2.377 21 1 H 0.923 0.051 2.304 2.374 22 1 H 0.924 0.078 2.003 2.213 23 1 H 0.923 0.068 2.108 2.270 24 6 C 3.752 -0.115 22.762 6.804 25 6 C 3.799 -0.065 21.754 6.641 26 6 C 3.691 0.075 19.502 6.319 27 8 O 1.708 -0.295 18.911 5.871 28 6 C 2.645 0.405 20.180 7.349 29 8 O 0.858 -0.534 24.549 6.643 30 7 N 2.687 -0.201 25.362 7.480 31 6 C 3.750 -0.015 20.902 6.520 32 6 C 3.871 0.068 19.405 6.264 33 6 C 3.807 -0.074 21.915 6.664 34 6 C 3.802 -0.066 21.756 6.641 35 6 C 3.803 -0.067 21.780 6.644 36 6 C 3.801 -0.067 21.786 6.645 37 6 C 3.805 -0.076 21.949 6.670 38 6 C 3.753 -0.119 22.836 6.814 39 6 C 3.800 -0.067 21.780 6.645 40 6 C 3.697 0.077 19.462 6.310 41 8 O 1.708 -0.282 18.683 5.836 42 6 C 2.648 0.402 20.227 7.358 43 8 O 0.858 -0.533 24.532 6.641 44 7 N 2.686 -0.183 24.955 7.419 45 6 C 3.740 -0.018 20.971 6.534 46 6 C 3.874 0.070 19.375 6.259 47 6 C 3.809 -0.080 22.024 6.680 48 6 C 3.803 -0.064 21.726 6.636 49 6 C 3.804 -0.068 21.793 6.646 50 6 C 3.802 -0.062 21.690 6.631 51 6 C 3.808 -0.076 21.953 6.670 52 6 C 3.753 -0.122 22.901 6.824 53 6 C 3.799 -0.067 21.784 6.645 54 6 C 3.690 0.074 19.516 6.322 55 8 O 1.704 -0.354 19.962 6.032 56 6 C 2.641 0.408 20.132 7.340 57 8 O 0.857 -0.485 23.459 6.494 58 7 N 2.684 -0.235 26.143 7.594 59 6 C 3.744 0.003 20.595 6.474 60 6 C 3.841 0.075 19.301 6.250 61 6 C 3.804 -0.062 21.692 6.631 62 6 C 3.801 -0.063 21.715 6.635 63 6 C 3.803 -0.063 21.700 6.632 64 6 C 3.803 -0.063 21.701 6.632 65 6 C 3.805 -0.078 21.993 6.676 66 1 H 0.925 0.049 2.330 2.387 67 1 H 0.925 0.059 2.212 2.326 68 1 H 0.925 0.046 2.367 2.406 69 1 H 0.924 0.053 2.288 2.366 70 1 H 0.924 0.064 2.155 2.296 71 1 H 0.924 0.050 2.315 2.380 72 1 H 0.924 0.061 2.188 2.313 73 1 H 0.860 0.211 1.050 1.605 74 1 H 0.924 0.068 2.106 2.270 75 1 H 0.925 0.102 1.770 2.080 76 1 H 0.924 0.059 2.207 2.323 77 1 H 0.924 0.043 2.409 2.427 78 1 H 0.924 0.053 2.281 2.362 79 1 H 0.925 0.053 2.282 2.362 80 1 H 0.925 0.052 2.298 2.370 81 1 H 0.924 0.033 2.538 2.491 82 1 H 0.924 0.027 2.630 2.536 83 1 H 0.924 0.053 2.281 2.362 84 1 H 0.925 0.070 2.081 2.256 85 1 H 0.924 0.027 2.635 2.539 86 1 H 0.925 0.049 2.333 2.388 87 1 H 0.925 0.048 2.344 2.394 88 1 H 0.925 0.061 2.185 2.311 89 1 H 0.924 0.063 2.161 2.299 90 1 H 0.924 0.062 2.179 2.308 91 1 H 0.924 0.054 2.267 2.355 92 1 H 0.924 0.055 2.258 2.350 93 1 H 0.860 0.206 1.077 1.626 94 1 H 0.924 0.065 2.146 2.291 95 1 H 0.924 0.091 1.871 2.139 96 1 H 0.925 0.054 2.272 2.357 97 1 H 0.925 0.052 2.290 2.366 98 1 H 0.925 0.053 2.281 2.362 99 1 H 0.925 0.049 2.331 2.387 100 1 H 0.925 0.046 2.365 2.405 101 1 H 0.924 0.048 2.349 2.397 102 1 H 0.924 0.031 2.567 2.506 103 1 H 0.924 0.039 2.468 2.457 104 1 H 0.925 0.032 2.553 2.499 105 1 H 0.924 0.066 2.128 2.281 106 1 H 0.925 0.065 2.137 2.286 107 1 H 0.925 0.056 2.244 2.342 108 1 H 0.925 0.057 2.230 2.335 109 1 H 0.924 0.044 2.401 2.423 110 1 H 0.924 0.044 2.401 2.423 111 1 H 0.924 0.054 2.266 2.354 112 1 H 0.924 0.061 2.182 2.310 113 1 H 0.861 0.235 0.943 1.521 114 1 H 0.925 0.075 2.035 2.231 115 1 H 0.923 0.065 2.138 2.287 116 1 H 0.924 0.009 2.914 2.670 117 1 H 0.925 0.050 2.322 2.383 118 1 H 0.925 0.028 2.622 2.532 119 1 H 0.924 0.038 2.474 2.460 120 1 H 0.925 0.045 2.389 2.417 121 1 H 0.924 0.032 2.554 2.499 122 1 H 0.924 0.046 2.377 2.411 123 1 H 0.924 0.050 2.323 2.383 124 1 H 0.925 0.057 2.233 2.337 125 1 H 0.924 0.041 2.435 2.440 126 7 N 1.833 -0.424 32.050 8.389 127 7 N 3.552 -0.169 24.648 7.374 128 1 H 0.857 0.288 0.751 1.357 129 1 H 0.858 0.294 0.733 1.341 130 1 H 0.858 0.266 0.823 1.421 Mol. C6AA /au·bohr⁶ : 145374.427656 Mol. C8AA /au·bohr⁸ : 3558712.384490 Mol. α(0) /au : 575.642139 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.291 -- 8 Mo 1.046 2 C 0.997 32 C 0.980 2 6 C 3.979 -- 1 N 0.997 3 C 0.989 20 H 0.953 21 H 0.949 3 6 C 3.969 -- 2 C 0.989 4 N 0.974 23 H 0.963 22 H 0.947 4 7 N 3.440 -- 5 C 0.974 3 C 0.974 11 C 0.971 8 Mo 0.375 5 6 C 3.969 -- 6 C 0.990 4 N 0.974 19 H 0.962 18 H 0.944 6 6 C 3.982 -- 7 N 1.000 5 C 0.990 16 H 0.949 17 H 0.943 7 7 N 3.275 -- 8 Mo 1.045 6 C 1.000 46 C 0.985 8 42 Mo 6.251 -- 126 N 1.617 1 N 1.046 7 N 1.045 9 N 0.960 4 N 0.375 9 7 N 3.208 -- 10 C 1.011 60 C 0.987 8 Mo 0.960 10 6 C 3.987 -- 9 N 1.011 11 C 0.969 13 H 0.956 12 H 0.930 11 6 C 3.967 -- 4 N 0.971 10 C 0.969 15 H 0.966 14 H 0.960 12 1 H 0.996 -- 10 C 0.930 13 1 H 0.994 -- 10 C 0.956 14 1 H 0.994 -- 11 C 0.960 15 1 H 0.995 -- 11 C 0.966 16 1 H 0.994 -- 6 C 0.949 17 1 H 0.995 -- 6 C 0.943 18 1 H 0.993 -- 5 C 0.944 19 1 H 0.994 -- 5 C 0.962 20 1 H 0.996 -- 2 C 0.953 21 1 H 0.996 -- 2 C 0.949 22 1 H 0.993 -- 3 C 0.947 23 1 H 0.994 -- 3 C 0.963 24 6 C 3.992 -- 25 C 1.020 68 H 0.987 66 H 0.986 67 H 0.985 25 6 C 3.989 -- 24 C 1.020 26 C 0.999 69 H 0.976 70 H 0.971 26 6 C 3.904 -- 25 C 0.999 71 H 0.968 72 H 0.966 27 O 0.918 27 8 O 2.270 -- 28 C 1.113 26 C 0.918 29 O 0.121 28 6 C 3.939 -- 29 O 1.499 30 N 1.259 27 O 1.113 29 8 O 1.919 -- 28 C 1.499 30 N 0.149 27 O 0.121 30 7 N 3.428 -- 28 C 1.259 31 C 0.972 73 H 0.910 29 O 0.149 31 6 C 3.945 -- 30 N 0.972 32 C 0.968 74 H 0.956 75 H 0.905 32 6 C 3.973 -- 1 N 0.980 37 C 0.974 31 C 0.968 33 C 0.951 33 6 C 3.988 -- 34 C 1.007 77 H 0.962 76 H 0.953 32 C 0.951 34 6 C 3.994 -- 35 C 1.010 33 C 1.007 79 H 0.974 78 H 0.974 35 6 C 3.995 -- 34 C 1.010 36 C 1.001 80 H 0.978 81 H 0.977 36 6 C 3.993 -- 37 C 1.005 35 C 1.001 82 H 0.980 83 H 0.978 37 6 C 3.991 -- 36 C 1.005 32 C 0.974 84 H 0.966 85 H 0.963 38 6 C 3.991 -- 39 C 1.017 87 H 0.987 86 H 0.987 88 H 0.984 39 6 C 3.987 -- 38 C 1.017 40 C 1.004 90 H 0.975 89 H 0.975 40 6 C 3.902 -- 39 C 1.004 91 H 0.970 92 H 0.970 41 O 0.914 41 8 O 2.275 -- 42 C 1.125 40 C 0.914 43 O 0.120 42 6 C 3.941 -- 43 O 1.498 44 N 1.257 41 O 1.125 43 8 O 1.938 -- 42 C 1.498 44 N 0.153 41 O 0.120 44 7 N 3.441 -- 42 C 1.257 45 C 0.990 93 H 0.925 43 O 0.153 45 6 C 3.942 -- 44 N 0.990 94 H 0.963 46 C 0.937 95 H 0.919 46 6 C 3.977 -- 7 N 0.985 47 C 0.976 51 C 0.966 45 C 0.937 47 6 C 3.990 -- 48 C 1.007 46 C 0.976 96 H 0.968 97 H 0.966 48 6 C 3.995 -- 47 C 1.007 49 C 1.005 98 H 0.977 99 H 0.972 49 6 C 3.994 -- 50 C 1.005 48 C 1.005 100 H 0.980 101 H 0.980 50 6 C 3.995 -- 51 C 1.007 49 C 1.005 103 H 0.977 102 H 0.977 51 6 C 3.988 -- 50 C 1.007 46 C 0.966 104 H 0.957 105 H 0.939 52 6 C 3.988 -- 53 C 1.015 107 H 0.986 108 H 0.986 106 H 0.984 53 6 C 3.991 -- 52 C 1.015 54 C 1.004 109 H 0.977 110 H 0.974 54 6 C 3.908 -- 53 C 1.004 111 H 0.970 112 H 0.967 55 O 0.920 55 8 O 2.206 -- 56 C 1.011 54 C 0.920 57 O 0.123 56 6 C 3.937 -- 57 O 1.620 58 N 1.249 55 O 1.011 57 8 O 1.963 -- 56 C 1.620 58 N 0.169 55 O 0.123 58 7 N 3.399 -- 56 C 1.249 59 C 0.981 113 H 0.826 57 O 0.169 59 6 C 3.953 -- 58 N 0.981 114 H 0.967 60 C 0.957 115 H 0.940 60 6 C 3.975 -- 9 N 0.987 61 C 0.966 65 C 0.957 59 C 0.957 61 6 C 3.992 -- 62 C 1.004 116 H 0.969 117 H 0.968 60 C 0.966 62 6 C 3.993 -- 61 C 1.004 63 C 1.002 119 H 0.979 118 H 0.978 63 6 C 3.996 -- 64 C 1.011 62 C 1.002 120 H 0.978 121 H 0.978 64 6 C 3.994 -- 63 C 1.011 65 C 1.007 122 H 0.975 123 H 0.974 65 6 C 3.989 -- 64 C 1.007 125 H 0.974 124 H 0.962 60 C 0.957 66 1 H 0.998 -- 24 C 0.986 67 1 H 0.996 -- 24 C 0.985 68 1 H 0.998 -- 24 C 0.987 69 1 H 0.997 -- 25 C 0.976 70 1 H 0.995 -- 25 C 0.971 71 1 H 0.997 -- 26 C 0.968 72 1 H 0.996 -- 26 C 0.966 73 1 H 0.955 -- 30 N 0.910 74 1 H 0.994 -- 31 C 0.956 75 1 H 0.990 -- 31 C 0.905 76 1 H 0.996 -- 33 C 0.953 77 1 H 0.998 -- 33 C 0.962 78 1 H 0.996 -- 34 C 0.974 79 1 H 0.997 -- 34 C 0.974 80 1 H 0.997 -- 35 C 0.978 81 1 H 0.999 -- 35 C 0.977 82 1 H 0.999 -- 36 C 0.980 83 1 H 0.996 -- 36 C 0.978 84 1 H 0.995 -- 37 C 0.966 85 1 H 0.999 -- 37 C 0.963 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.996 -- 38 C 0.984 89 1 H 0.996 -- 39 C 0.975 90 1 H 0.996 -- 39 C 0.975 91 1 H 0.997 -- 40 C 0.970 92 1 H 0.997 -- 40 C 0.970 93 1 H 0.957 -- 44 N 0.925 94 1 H 0.995 -- 45 C 0.963 95 1 H 0.991 -- 45 C 0.919 96 1 H 0.997 -- 47 C 0.968 97 1 H 0.997 -- 47 C 0.966 98 1 H 0.996 -- 48 C 0.977 99 1 H 0.997 -- 48 C 0.972 100 1 H 0.998 -- 49 C 0.980 101 1 H 0.997 -- 49 C 0.980 102 1 H 0.998 -- 50 C 0.977 103 1 H 0.998 -- 50 C 0.977 104 1 H 0.998 -- 51 C 0.957 105 1 H 0.995 -- 51 C 0.939 106 1 H 0.995 -- 52 C 0.984 107 1 H 0.997 -- 52 C 0.986 108 1 H 0.997 -- 52 C 0.986 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.998 -- 53 C 0.974 111 1 H 0.997 -- 54 C 0.970 112 1 H 0.996 -- 54 C 0.967 113 1 H 0.944 -- 58 N 0.826 114 1 H 0.994 -- 59 C 0.967 115 1 H 0.995 -- 59 C 0.940 116 1 H 1.000 -- 61 C 0.969 117 1 H 0.997 -- 61 C 0.968 118 1 H 0.999 -- 62 C 0.978 119 1 H 0.998 -- 62 C 0.979 120 1 H 0.998 -- 63 C 0.978 121 1 H 0.999 -- 63 C 0.978 122 1 H 0.998 -- 64 C 0.975 123 1 H 0.996 -- 64 C 0.974 124 1 H 0.996 -- 65 C 0.962 125 1 H 0.998 -- 65 C 0.974 126 7 N 2.945 -- 8 Mo 1.617 127 N 0.996 127 7 N 3.627 -- 126 N 0.996 130 H 0.856 128 H 0.808 129 H 0.795 128 1 H 0.910 -- 127 N 0.808 129 1 H 0.911 -- 127 N 0.795 130 1 H 0.928 -- 127 N 0.856 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.893 -8.472 6.665 full: -9.822 -8.755 7.021 37.906 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 34.687 107.459 11.317 -132.008 -72.084 -46.004 q+dip: 26.485 112.784 11.343 -137.154 -85.383 -37.828 full: 25.770 111.649 12.799 -136.875 -84.157 -38.569 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 862.0308033 center of mass at/Å : -4.0895759 -2.8666610 4.4854281 moments of inertia/u·Å² : 0.1061281E+05 0.1177129E+05 0.1406927E+05 rotational constants/cm⁻¹ : 0.1588424E-02 0.1432097E-02 0.1198188E-02 * 125 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4572036 2 6 C 3 6 C 1.5218648 3 6 C 4 7 N 1.4607149 4 7 N 5 6 C 1.4582045 5 6 C 6 6 C 1.5212353 6 6 C 7 7 N 1.4550538 1 7 N 8 42 Mo 2.0021376 7 7 N 8 42 Mo 2.0056805 8 42 Mo 9 7 N 2.0350496 (max) 9 7 N 10 6 C 1.4486665 4 7 N 11 6 C 1.4706996 10 6 C 11 6 C 1.5443419 10 6 C 12 1 H 1.1041908 10 6 C 13 1 H 1.0930578 11 6 C 14 1 H 1.0907511 11 6 C 15 1 H 1.0947439 6 6 C 16 1 H 1.0932062 6 6 C 17 1 H 1.1039384 5 6 C 18 1 H 1.0931019 5 6 C 19 1 H 1.0984084 2 6 C 20 1 H 1.0982172 2 6 C 21 1 H 1.1006540 3 6 C 22 1 H 1.0908703 3 6 C 23 1 H 1.0986881 24 6 C 25 6 C 1.5242206 25 6 C 26 6 C 1.5260699 26 6 C 27 8 O 1.4358893 27 8 O 28 6 C 1.3329464 28 6 C 29 8 O 1.2299593 28 6 C 30 7 N 1.3399536 30 7 N 31 6 C 1.4505496 1 7 N 32 6 C 1.4740146 31 6 C 32 6 C 1.5409693 33 6 C 34 6 C 1.5301462 34 6 C 35 6 C 1.5254475 35 6 C 36 6 C 1.5385561 36 6 C 37 6 C 1.5326244 38 6 C 39 6 C 1.5239112 39 6 C 40 6 C 1.5220292 40 6 C 41 8 O 1.4382566 41 8 O 42 6 C 1.3285562 42 6 C 43 8 O 1.2296273 42 6 C 44 7 N 1.3410958 44 7 N 45 6 C 1.4449398 7 7 N 46 6 C 1.4704830 47 6 C 48 6 C 1.5281980 48 6 C 49 6 C 1.5333747 49 6 C 50 6 C 1.5324950 50 6 C 51 6 C 1.5289839 52 6 C 53 6 C 1.5247108 53 6 C 54 6 C 1.5235234 54 6 C 55 8 O 1.4374540 55 8 O 56 6 C 1.3744004 56 6 C 57 8 O 1.2087298 56 6 C 58 7 N 1.3409356 58 7 N 59 6 C 1.4437565 9 7 N 60 6 C 1.4645582 61 6 C 62 6 C 1.5334611 62 6 C 63 6 C 1.5360631 63 6 C 64 6 C 1.5222417 64 6 C 65 6 C 1.5292815 24 6 C 66 1 H 1.0872036 24 6 C 67 1 H 1.0862664 24 6 C 68 1 H 1.0870565 25 6 C 69 1 H 1.0919083 25 6 C 70 1 H 1.0904918 26 6 C 71 1 H 1.0938796 26 6 C 72 1 H 1.0935659 30 7 N 73 1 H 1.0073715 (min) 31 6 C 74 1 H 1.0944223 31 6 C 75 1 H 1.0937536 33 6 C 76 1 H 1.0921531 33 6 C 77 1 H 1.0909865 34 6 C 78 1 H 1.0908574 34 6 C 79 1 H 1.0898508 35 6 C 80 1 H 1.0897476 35 6 C 81 1 H 1.0918427 36 6 C 82 1 H 1.0909028 36 6 C 83 1 H 1.0908464 37 6 C 84 1 H 1.0870863 37 6 C 85 1 H 1.0927104 38 6 C 86 1 H 1.0871261 38 6 C 87 1 H 1.0872209 38 6 C 88 1 H 1.0860632 39 6 C 89 1 H 1.0905778 39 6 C 90 1 H 1.0907132 40 6 C 91 1 H 1.0951443 40 6 C 92 1 H 1.0954625 44 7 N 93 1 H 1.0109023 45 6 C 94 1 H 1.0944865 45 6 C 95 1 H 1.0960839 47 6 C 96 1 H 1.0876303 47 6 C 97 1 H 1.0897895 48 6 C 98 1 H 1.0899553 48 6 C 99 1 H 1.0901186 49 6 C 100 1 H 1.0899507 49 6 C 101 1 H 1.0902978 50 6 C 102 1 H 1.0909289 50 6 C 103 1 H 1.0916114 51 6 C 104 1 H 1.0880815 51 6 C 105 1 H 1.0919266 52 6 C 106 1 H 1.0858754 52 6 C 107 1 H 1.0865374 52 6 C 108 1 H 1.0865236 53 6 C 109 1 H 1.0923677 53 6 C 110 1 H 1.0924250 54 6 C 111 1 H 1.0954723 54 6 C 112 1 H 1.0934274 58 7 N 113 1 H 1.0231825 59 6 C 114 1 H 1.0895543 59 6 C 115 1 H 1.0980022 61 6 C 116 1 H 1.0950437 61 6 C 117 1 H 1.0896266 62 6 C 118 1 H 1.0899362 62 6 C 119 1 H 1.0918115 63 6 C 120 1 H 1.0901861 63 6 C 121 1 H 1.0918484 64 6 C 122 1 H 1.0908019 64 6 C 123 1 H 1.0911222 65 6 C 124 1 H 1.0882658 65 6 C 125 1 H 1.0918134 8 42 Mo 126 7 N 1.8068617 127 7 N 128 1 H 1.0546244 127 7 N 129 1 H 1.0531200 127 7 N 130 1 H 1.0362997 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0918720 1.1041908 1.0858754 6 C 6 C 22 1.5292613 1.5443419 1.5212353 1 H 7 N 6 1.0309167 1.0546244 1.0073715 6 C 7 N 15 1.4347220 1.4740146 1.3399536 6 C 8 O 9 1.3350910 1.4382566 1.2087298 7 N 42 Mo 4 1.9624324 2.0350496 1.8068617 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -34.41 3.94 8.82 19.59 23.77 27.37 eigval : 29.28 32.95 37.43 40.11 44.44 46.48 eigval : 50.70 57.73 60.56 66.77 68.10 73.36 eigval : 75.33 76.39 79.46 86.09 89.27 96.20 eigval : 102.65 105.04 110.27 116.60 124.55 131.16 eigval : 142.36 144.20 147.41 153.86 158.93 165.53 eigval : 168.45 174.78 178.87 192.21 194.81 201.20 eigval : 205.17 209.33 216.10 220.67 225.71 227.07 eigval : 234.98 236.87 240.45 242.25 248.20 253.63 eigval : 257.79 259.52 273.47 281.62 286.21 291.11 eigval : 301.46 308.56 319.02 322.09 326.66 328.12 eigval : 346.16 351.54 352.53 356.12 366.27 369.24 eigval : 379.55 383.33 391.61 400.94 403.72 422.49 eigval : 424.86 432.26 433.02 451.09 464.37 467.75 eigval : 470.15 472.97 476.31 476.94 482.13 502.14 eigval : 509.72 537.57 541.11 543.88 551.52 559.54 eigval : 562.13 563.62 571.31 584.23 602.94 615.88 eigval : 636.34 638.38 648.48 671.33 675.95 679.38 eigval : 683.90 687.11 704.44 751.85 753.78 775.51 eigval : 783.50 786.94 798.99 800.25 802.20 810.13 eigval : 822.97 836.76 846.29 849.30 857.24 875.58 eigval : 888.92 889.99 891.36 896.51 901.57 903.57 eigval : 905.40 908.27 911.16 924.94 938.02 939.69 eigval : 940.32 945.54 948.20 957.65 962.69 963.44 eigval : 965.93 966.45 970.15 978.76 980.37 982.91 eigval : 985.29 987.00 1005.49 1008.31 1009.61 1014.09 eigval : 1021.59 1024.30 1030.86 1037.17 1047.31 1054.15 eigval : 1064.56 1070.92 1079.22 1081.60 1083.22 1089.00 eigval : 1089.99 1091.79 1092.33 1095.18 1097.71 1099.63 eigval : 1106.33 1107.37 1113.02 1114.88 1117.07 1119.00 eigval : 1122.80 1129.90 1131.26 1131.73 1135.72 1142.54 eigval : 1142.62 1143.95 1147.32 1147.57 1149.43 1149.89 eigval : 1151.33 1153.14 1156.40 1157.51 1157.73 1158.54 eigval : 1163.52 1172.34 1176.00 1176.68 1184.04 1190.43 eigval : 1192.51 1197.80 1202.05 1206.72 1215.13 1219.41 eigval : 1219.97 1221.19 1224.17 1226.73 1229.25 1231.67 eigval : 1233.71 1234.71 1236.73 1239.64 1243.17 1244.93 eigval : 1248.72 1250.54 1254.18 1254.53 1254.65 1257.46 eigval : 1259.90 1263.21 1267.99 1287.37 1292.76 1297.46 eigval : 1306.04 1311.70 1312.37 1313.58 1318.96 1321.56 eigval : 1321.84 1322.94 1326.11 1329.95 1330.60 1334.47 eigval : 1336.64 1338.36 1339.21 1340.14 1342.09 1343.99 eigval : 1345.70 1346.42 1346.67 1347.80 1348.13 1349.63 eigval : 1350.95 1354.05 1354.90 1362.63 1387.74 1406.43 eigval : 1410.54 1410.79 1412.11 1415.47 1422.43 1427.74 eigval : 1432.75 1437.73 1438.33 1447.40 1454.05 1463.01 eigval : 1464.69 1466.21 1466.75 1467.07 1468.06 1469.93 eigval : 1476.28 1481.29 1484.51 1485.21 1485.89 1486.72 eigval : 1487.47 1487.87 1488.24 1489.33 1491.98 1492.78 eigval : 1492.81 1493.18 1494.49 1497.13 1502.29 1504.06 eigval : 1507.25 1508.27 1511.80 1516.76 1525.94 1526.30 eigval : 1675.89 1686.76 1763.41 2717.36 2778.84 2788.13 eigval : 2808.50 2846.17 2887.51 2888.18 2896.81 2899.12 eigval : 2917.13 2923.19 2928.02 2930.83 2934.06 2935.77 eigval : 2941.70 2942.30 2948.29 2950.95 2953.75 2953.91 eigval : 2954.21 2954.45 2959.97 2963.66 2964.67 2964.98 eigval : 2967.80 2969.30 2970.47 2971.79 2976.11 2978.20 eigval : 2979.56 2981.53 2982.75 2983.59 2984.08 2984.19 eigval : 2984.74 2990.59 2991.43 2993.43 2993.51 2994.23 eigval : 2996.05 2999.20 3000.02 3000.56 3000.60 3002.77 eigval : 3003.70 3004.20 3004.59 3008.34 3008.60 3009.63 eigval : 3019.04 3020.62 3023.66 3029.12 3035.88 3039.37 eigval : 3041.65 3043.38 3046.81 3048.87 3051.64 3052.59 eigval : 3055.82 3058.18 3061.53 3132.94 3418.63 3441.68 reduced masses (amu) 1: 15.21 2: 20.56 3: 15.39 4: 17.71 5: 13.72 6: 17.10 7: 5.68 8: 9.54 9: 10.29 10: 12.35 11: 10.34 12: 12.67 13: 11.22 14: 11.24 15: 10.86 16: 10.75 17: 12.94 18: 12.17 19: 11.08 20: 13.07 21: 13.86 22: 11.85 23: 11.03 24: 10.29 25: 10.65 26: 12.52 27: 12.33 28: 11.67 29: 12.64 30: 11.50 31: 17.05 32: 12.06 33: 10.50 34: 12.68 35: 18.13 36: 11.30 37: 16.38 38: 12.42 39: 19.21 40: 12.00 41: 14.75 42: 13.23 43: 14.84 44: 12.21 45: 16.66 46: 30.56 47: 24.17 48: 11.31 49: 6.86 50: 17.07 51: 12.09 52: 1.94 53: 7.47 54: 9.98 55: 12.92 56: 14.68 57: 12.56 58: 13.51 59: 20.34 60: 10.77 61: 10.92 62: 9.56 63: 19.19 64: 10.28 65: 14.14 66: 11.39 67: 11.22 68: 12.05 69: 12.82 70: 12.34 71: 9.46 72: 11.25 73: 8.17 74: 11.25 75: 11.81 76: 14.67 77: 10.24 78: 9.90 79: 11.42 80: 11.81 81: 10.49 82: 9.66 83: 9.92 84: 9.58 85: 10.36 86: 9.58 87: 9.93 88: 8.84 89: 10.04 90: 9.51 91: 9.47 92: 7.44 93: 10.06 94: 8.14 95: 10.42 96: 5.27 97: 25.63 98: 11.49 99: 8.84 100: 10.00 101: 10.28 102: 6.58 103: 6.74 104: 9.81 105: 7.00 106: 10.27 107: 9.70 108: 7.88 109: 9.18 110: 7.06 111: 9.26 112: 12.75 113: 12.76 114: 12.48 115: 12.70 116: 12.34 117: 9.78 118: 8.71 119: 9.25 120: 8.38 121: 1.89 122: 2.06 123: 3.81 124: 4.28 125: 4.36 126: 4.69 127: 5.70 128: 5.98 129: 5.30 130: 4.99 131: 6.23 132: 7.44 133: 5.65 134: 5.96 135: 3.27 136: 7.36 137: 6.23 138: 7.65 139: 7.11 140: 5.63 141: 8.11 142: 8.84 143: 8.10 144: 6.11 145: 6.47 146: 7.98 147: 8.92 148: 9.28 149: 7.45 150: 7.23 151: 7.38 152: 7.84 153: 8.49 154: 6.17 155: 7.47 156: 8.50 157: 8.10 158: 7.69 159: 7.38 160: 10.99 161: 7.68 162: 7.11 163: 11.70 164: 10.07 165: 10.74 166: 8.17 167: 7.61 168: 7.80 169: 8.12 170: 9.44 171: 9.12 172: 6.81 173: 7.72 174: 7.17 175: 8.57 176: 8.77 177: 6.87 178: 7.91 179: 6.44 180: 8.09 181: 8.25 182: 7.10 183: 8.67 184: 8.20 185: 7.75 186: 7.39 187: 7.92 188: 7.33 189: 7.44 190: 6.90 191: 7.89 192: 6.89 193: 5.94 194: 6.93 195: 7.94 196: 4.80 197: 9.09 198: 5.93 199: 8.37 200: 7.96 201: 8.49 202: 7.90 203: 7.58 204: 9.72 205: 7.99 206: 7.28 207: 7.23 208: 6.67 209: 7.14 210: 4.14 211: 3.72 212: 3.37 213: 2.68 214: 6.05 215: 4.12 216: 4.68 217: 3.66 218: 4.19 219: 4.37 220: 3.62 221: 4.63 222: 4.31 223: 5.12 224: 4.22 225: 3.79 226: 3.86 227: 3.24 228: 3.78 229: 2.91 230: 3.51 231: 3.56 232: 4.42 233: 1.86 234: 2.10 235: 4.54 236: 4.16 237: 6.10 238: 3.76 239: 3.60 240: 3.60 241: 3.98 242: 3.73 243: 3.71 244: 4.16 245: 4.09 246: 3.73 247: 3.97 248: 4.37 249: 4.05 250: 4.10 251: 3.77 252: 3.41 253: 3.65 254: 4.49 255: 4.16 256: 4.37 257: 4.36 258: 4.14 259: 4.16 260: 4.07 261: 4.38 262: 4.51 263: 4.82 264: 3.70 265: 4.11 266: 4.33 267: 4.71 268: 3.84 269: 5.35 270: 6.45 271: 3.15 272: 3.15 273: 4.23 274: 4.47 275: 4.47 276: 2.07 277: 3.27 278: 2.28 279: 7.74 280: 3.05 281: 1.96 282: 1.84 283: 1.88 284: 1.95 285: 1.88 286: 1.90 287: 1.93 288: 1.86 289: 1.86 290: 1.87 291: 1.91 292: 1.90 293: 1.52 294: 1.86 295: 1.85 296: 1.52 297: 1.52 298: 1.52 299: 1.87 300: 1.75 301: 1.78 302: 1.97 303: 1.60 304: 1.87 305: 1.84 306: 1.91 307: 1.86 308: 1.84 309: 1.91 310: 1.93 311: 1.80 312: 1.79 313: 12.84 314: 12.85 315: 13.19 316: 2.22 317: 1.68 318: 1.74 319: 1.73 320: 1.89 321: 1.69 322: 1.55 323: 1.72 324: 1.74 325: 1.73 326: 1.98 327: 1.85 328: 1.92 329: 1.81 330: 1.77 331: 1.48 332: 1.71 333: 1.54 334: 1.71 335: 1.59 336: 1.74 337: 1.90 338: 1.67 339: 1.59 340: 1.89 341: 1.86 342: 1.86 343: 1.88 344: 1.83 345: 1.76 346: 1.99 347: 1.82 348: 1.80 349: 1.72 350: 1.83 351: 1.86 352: 1.90 353: 1.86 354: 1.50 355: 1.80 356: 1.82 357: 1.64 358: 1.51 359: 1.99 360: 1.86 361: 1.55 362: 1.63 363: 1.75 364: 1.63 365: 1.73 366: 1.50 367: 1.56 368: 1.74 369: 1.65 370: 1.72 371: 1.54 372: 1.62 373: 1.65 374: 1.67 375: 1.69 376: 1.58 377: 1.69 378: 1.93 379: 1.91 380: 1.64 381: 1.70 382: 1.95 383: 1.66 384: 1.56 385: 1.61 386: 1.57 387: 1.64 388: 1.89 389: 1.84 390: 1.84 IR intensities (km·mol⁻¹) 1: 1.00 2: 1.29 3: 0.55 4: 0.93 5: 0.33 6: 0.59 7: 0.01 8: 0.22 9: 0.03 10: 0.38 11: 0.40 12: 0.06 13: 0.38 14: 0.57 15: 0.57 16: 0.08 17: 0.23 18: 0.95 19: 0.21 20: 1.84 21: 0.31 22: 0.30 23: 1.36 24: 2.30 25: 0.15 26: 2.59 27: 6.61 28: 1.60 29: 4.71 30: 0.05 31: 1.47 32: 1.87 33: 1.05 34: 1.91 35: 3.04 36: 1.23 37: 2.06 38: 0.78 39: 2.77 40: 1.27 41: 6.85 42: 4.44 43: 5.28 44: 1.84 45: 9.35 46: 1.52 47: 2.93 48: 2.45 49: 1.37 50: 7.12 51: 1.84 52: 0.06 53: 8.13 54: 12.30 55: 5.25 56: 2.04 57: 2.95 58: 3.78 59: 11.03 60: 1.08 61: 4.69 62: 1.22 63: 4.61 64: 4.30 65: 5.03 66: 13.58 67: 2.53 68: 57.79 69: 25.21 70: 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0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 383 : : # imaginary freq. 1 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.94 -2.94072 ( 0.00%) -1.80937 (100.00%) -1.80941 2 8.82 -2.46306 ( 0.10%) -1.57058 ( 99.90%) -1.57144 3 19.59 -1.99010 ( 2.30%) -1.33404 ( 97.70%) -1.34916 4 23.77 -1.87589 ( 4.86%) -1.27688 ( 95.14%) -1.30597 5 27.37 -1.79232 ( 8.24%) -1.23505 ( 91.76%) -1.28096 6 29.28 -1.75250 ( 10.52%) -1.21511 ( 89.48%) -1.27162 7 32.95 -1.68264 ( 15.86%) -1.18011 ( 84.14%) -1.25982 8 37.43 -1.60720 ( 23.90%) -1.14231 ( 76.10%) -1.25343 9 40.11 -1.56633 ( 29.29%) -1.12181 ( 70.71%) -1.25201 10 44.44 -1.50588 ( 38.42%) -1.09148 ( 61.58%) -1.25069 11 46.48 -1.47932 ( 42.76%) -1.07815 ( 57.24%) -1.24968 12 50.70 -1.42811 ( 51.39%) -1.05243 ( 48.61%) -1.24549 13 57.73 -1.35159 ( 63.99%) -1.01395 ( 36.01%) -1.23002 14 60.56 -1.32340 ( 68.28%) -0.99976 ( 31.72%) -1.22074 15 66.77 -1.26607 ( 76.08%) -0.97087 ( 23.92%) -1.19544 16 68.10 -1.25446 ( 77.49%) -0.96501 ( 22.51%) -1.18929 17 73.36 -1.21079 ( 82.25%) -0.94296 ( 17.75%) -1.16326 18 75.33 -1.19526 ( 83.75%) -0.93512 ( 16.25%) -1.15298 19 76.39 -1.18713 ( 84.49%) -0.93100 ( 15.51%) -1.14740 20 79.46 -1.16399 ( 86.45%) -0.91930 ( 13.55%) -1.13084 21 86.09 -1.11717 ( 89.78%) -0.89558 ( 10.22%) -1.09453 22 89.27 -1.09601 ( 91.04%) -0.88484 ( 8.96%) -1.07709 23 96.20 -1.05241 ( 93.20%) -0.86267 ( 6.80%) -1.03950 24 102.65 -1.01470 ( 94.67%) -0.84345 ( 5.33%) -1.00558 25 105.04 -1.00136 ( 95.12%) -0.83664 ( 4.88%) -0.99331 26 110.27 -0.97323 ( 95.94%) -0.82226 ( 4.06%) -0.96710 27 116.60 -0.94097 ( 96.73%) -0.80572 ( 3.27%) -0.93654 28 124.55 -0.90298 ( 97.47%) -0.78618 ( 2.53%) -0.90002 29 131.16 -0.87329 ( 97.93%) -0.77086 ( 2.07%) -0.87117 30 142.36 -0.82643 ( 98.50%) -0.74657 ( 1.50%) -0.82524 31 144.20 -0.81914 ( 98.57%) -0.74278 ( 1.43%) -0.81805 32 147.41 -0.80661 ( 98.69%) -0.73625 ( 1.31%) -0.80569 33 153.86 -0.78231 ( 98.90%) -0.72356 ( 1.10%) -0.78167 34 158.93 -0.76399 ( 99.03%) -0.71395 ( 0.97%) -0.76350 35 165.53 -0.74109 ( 99.17%) -0.70191 ( 0.83%) -0.74076 36 168.45 -0.73126 ( 99.23%) -0.69672 ( 0.77%) -0.73099 37 174.78 -0.71064 ( 99.33%) -0.68581 ( 0.67%) -0.71047 38 178.87 -0.69774 ( 99.39%) -0.67895 ( 0.61%) -0.69762 39 192.21 -0.65783 ( 99.54%) -0.65763 ( 0.46%) -0.65783 40 194.81 -0.65044 ( 99.57%) -0.65366 ( 0.43%) -0.65045 41 201.20 -0.63271 ( 99.62%) -0.64410 ( 0.38%) -0.63276 42 205.17 -0.62202 ( 99.65%) -0.63831 ( 0.35%) -0.62207 43 209.33 -0.61107 ( 99.68%) -0.63237 ( 0.32%) -0.61114 44 216.10 -0.59377 ( 99.71%) -0.62293 ( 0.29%) -0.59385 45 220.67 -0.58246 ( 99.74%) -0.61674 ( 0.26%) -0.58255 46 225.71 -0.57029 ( 99.76%) -0.61004 ( 0.24%) -0.57039 47 227.07 -0.56708 ( 99.77%) -0.60827 ( 0.23%) -0.56718 48 234.98 -0.54876 ( 99.80%) -0.59812 ( 0.20%) -0.54886 49 236.87 -0.54451 ( 99.80%) -0.59575 ( 0.20%) -0.54461 50 240.45 -0.53654 ( 99.81%) -0.59130 ( 0.19%) -0.53664 51 242.25 -0.53257 ( 99.82%) -0.58909 ( 0.18%) -0.53268 52 248.20 -0.51978 ( 99.84%) -0.58191 ( 0.16%) -0.51988 53 253.63 -0.50840 ( 99.85%) -0.57549 ( 0.15%) -0.50850 54 257.79 -0.49990 ( 99.86%) -0.57067 ( 0.14%) -0.50000 55 259.52 -0.49642 ( 99.86%) -0.56869 ( 0.14%) -0.49651 56 273.47 -0.46933 ( 99.89%) -0.55318 ( 0.11%) -0.46942 57 281.62 -0.45433 ( 99.90%) -0.54449 ( 0.10%) -0.45441 58 286.21 -0.44612 ( 99.91%) -0.53970 ( 0.09%) -0.44620 59 291.11 -0.43754 ( 99.91%) -0.53467 ( 0.09%) -0.43762 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.256E+29 35756.579 213.403 227.798 ROT 0.101E+09 888.752 2.981 39.613 INT 0.260E+37 36645.332 216.384 267.410 TR 0.245E+29 1481.254 4.968 46.118 TOT 38126.5855 221.3517 313.5283 1311.8026 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.607586E-01 0.118978E+01 0.148967E+00 0.104081E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -173.494508913347 Eh :: ::.................................................:: :: total energy -174.535316908824 Eh :: :: zero point energy 1.129016844159 Eh :: :: G(RRHO) w/o ZPVE -0.088208848682 Eh :: :: G(RRHO) contrib. 1.040807995477 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -174.535316908824 Eh | | TOTAL ENTHALPY -173.345541483253 Eh | | TOTAL FREE ENERGY -173.494508913347 Eh | | GRADIENT NORM 0.000346845392 Eh/α | | HOMO-LUMO GAP 1.006713071150 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:20.392 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 7.275 sec * cpu-time: 0 d, 0 h, 8 min, 45.223 sec * ratio c/w: 7.807 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.156 sec * cpu-time: 0 d, 0 h, 0 min, 1.200 sec * ratio c/w: 7.703 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.618 sec * cpu-time: 0 d, 0 h, 1 min, 48.778 sec * ratio c/w: 7.988 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 53.055 sec * cpu-time: 0 d, 0 h, 6 min, 53.448 sec * ratio c/w: 7.793 speedup