----------------------------------------------------------- | ===================== | | 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 09:46:23.798 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 243 : : # atomic orbitals 242 : : # shells 140 : : # electrons 251 : : 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 -137.1684530 -0.137168E+03 0.559E-05 0.05 0.0 T 2 -137.1684529 0.278674E-07 0.414E-04 0.05 25.4 T 3 -137.1684530 -0.280070E-07 0.444E-05 0.05 237.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7163360 -19.4925 ... ... ... ... 120 2.0000 -0.3922137 -10.6727 121 2.0000 -0.3788277 -10.3084 122 2.0000 -0.3762591 -10.2385 123 2.0000 -0.3733228 -10.1586 124 2.0000 -0.3713568 -10.1051 125 2.0000 -0.3640962 -9.9076 126 0.7062 -0.2978599 -8.1052 (HOMO) 127 0.2636 -0.2960507 -8.0560 (LUMO) 128 0.0302 -0.2937300 -7.9928 129 0.0000 -0.2817278 -7.6662 130 -0.2689464 -7.3184 131 -0.2608879 -7.0991 ... ... ... 242 1.5034949 40.9122 ------------------------------------------------------------- HL-Gap 0.0018092 Eh 0.0492 eV Fermi-level -0.3140024 Eh -8.5444 eV SCC (total) 0 d, 0 h, 0 min, 0.080 sec SCC setup ... 0 min, 0.002 sec ( 2.742%) Dispersion ... 0 min, 0.001 sec ( 1.840%) classical contributions ... 0 min, 0.000 sec ( 0.315%) integral evaluation ... 0 min, 0.010 sec ( 12.335%) iterations ... 0 min, 0.028 sec ( 34.902%) molecular gradient ... 0 min, 0.037 sec ( 46.844%) printout ... 0 min, 0.001 sec ( 0.994%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.330536004155 Eh :: :: total w/o Gsasa/hb -135.292022422602 Eh :: :: gradient norm 0.086319734543 Eh/a0 :: :: HOMO-LUMO gap 0.049230153510 eV :: ::.................................................:: :: SCC energy -137.168452962112 Eh :: :: -> isotropic ES 0.168426607786 Eh :: :: -> anisotropic ES 0.024453550637 Eh :: :: -> anisotropic XC 0.105555388672 Eh :: :: -> dispersion -0.143638680021 Eh :: :: -> Gsolv -0.084705380960 Eh :: :: -> Gelec -0.046191799407 Eh :: :: -> Gsasa -0.043037461425 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.829293608731 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000679 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 9.9990036604431995E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010111 0.010227 0.010458 0.010488 0.010745 0.010893 0.010939 0.011075 0.011130 0.011267 0.011676 Highest eigenvalues 2.045572 2.052915 2.056646 2.120994 2.121556 2.128140 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.1684530 -0.137168E+03 0.446E-05 0.05 0.0 T 2 -137.1684529 0.193127E-07 0.339E-04 0.05 31.1 T 3 -137.1684530 -0.193604E-07 0.405E-05 0.05 260.0 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.036 sec * total energy : -135.3305360 Eh change -0.2972911E-10 Eh gradient norm : 0.0863198 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4018374 α lambda -0.1992171E-01 maximum displ.: 0.0978313 α in ANC's #20, #60, #138, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.2726978 -0.137273E+03 0.187E-01 0.06 0.0 T 2 -137.2466063 0.260915E-01 0.460E-01 0.05 1.0 T 3 -137.2634471 -0.168408E-01 0.270E-01 0.12 1.0 T 4 -137.2705438 -0.709663E-02 0.164E-01 0.05 1.0 T 5 -137.2692961 0.124768E-02 0.187E-01 0.05 1.0 T 6 -137.2737401 -0.444398E-02 0.400E-02 0.05 1.0 T 7 -137.2737508 -0.107326E-04 0.286E-02 0.05 1.0 T 8 -137.2737996 -0.487839E-04 0.607E-03 0.05 1.7 T 9 -137.2737993 0.236776E-06 0.440E-03 0.05 2.4 T 10 -137.2738006 -0.124224E-05 0.281E-03 0.05 3.7 T 11 -137.2738007 -0.121332E-06 0.120E-03 0.05 8.8 T 12 -137.2738008 -0.551146E-07 0.764E-04 0.05 13.8 T 13 -137.2738008 -0.635846E-07 0.249E-04 0.05 42.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -135.3443588 Eh change -0.1382282E-01 Eh gradient norm : 0.0306760 Eh/α predicted -0.1157165E-01 ( -16.29%) displ. norm : 0.4595329 α lambda -0.7007183E-02 maximum displ.: 0.1668376 α in ANC's #20, #14, #60, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.3288639 -0.137329E+03 0.162E-01 0.06 0.0 T 2 -137.3127450 0.161188E-01 0.368E-01 0.02 1.0 T 3 -137.3215501 -0.880508E-02 0.236E-01 0.13 1.0 T 4 -137.3270891 -0.553898E-02 0.141E-01 0.04 1.0 T 5 -137.3269575 0.131572E-03 0.152E-01 0.06 1.0 T 6 -137.3298257 -0.286818E-02 0.354E-02 0.06 1.0 T 7 -137.3299437 -0.117991E-03 0.191E-02 0.05 1.0 T 8 -137.3299498 -0.613508E-05 0.599E-03 0.05 1.8 T 9 -137.3299510 -0.113319E-05 0.296E-03 0.05 3.6 T 10 -137.3299511 -0.154822E-06 0.242E-03 0.05 4.4 T 11 -137.3299514 -0.273076E-06 0.111E-03 0.05 9.5 T 12 -137.3299514 -0.373021E-07 0.505E-04 0.05 20.9 T 13 -137.3299514 0.224770E-08 0.390E-04 0.05 27.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.036 sec * total energy : -135.3488742 Eh change -0.4515341E-02 Eh gradient norm : 0.0101814 Eh/α predicted -0.4246893E-02 ( -5.95%) displ. norm : 0.4327301 α lambda -0.2426333E-02 maximum displ.: 0.1678044 α in ANC's #14, #20, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.3380963 -0.137338E+03 0.143E-01 0.07 0.0 T 2 -137.3162147 0.218816E-01 0.400E-01 0.03 1.0 T 3 -137.3275003 -0.112856E-01 0.281E-01 0.15 1.0 T 4 -137.3383272 -0.108270E-01 0.944E-02 0.06 1.0 T 5 -137.3386979 -0.370687E-03 0.773E-02 0.05 1.0 T 6 -137.3393365 -0.638556E-03 0.265E-02 0.06 1.0 T 7 -137.3393802 -0.436995E-04 0.158E-02 0.05 1.0 T 8 -137.3393887 -0.851129E-05 0.621E-03 0.05 1.7 T 9 -137.3393925 -0.383251E-05 0.331E-03 0.06 3.2 T 10 -137.3393924 0.151681E-06 0.250E-03 0.06 4.2 T 11 -137.3393931 -0.690713E-06 0.916E-04 0.05 11.5 T 12 -137.3393931 -0.333018E-07 0.610E-04 0.05 17.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -135.3506100 Eh change -0.1735794E-02 Eh gradient norm : 0.0129654 Eh/α predicted -0.1440342E-02 ( -17.02%) displ. norm : 0.5723695 α lambda -0.2463351E-02 maximum displ.: 0.1955320 α in ANC's #20, #14, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.3382843 -0.137338E+03 0.170E-01 0.06 0.0 T 2 -137.3308039 0.748038E-02 0.372E-01 0.06 1.0 T 3 -137.3350017 -0.419777E-02 0.168E-01 0.05 1.0 T 4 -137.3375160 -0.251430E-02 0.108E-01 0.07 1.0 T 5 -137.3339170 0.359892E-02 0.172E-01 0.01 1.0 T 6 -137.3379273 -0.401023E-02 0.808E-02 0.08 1.0 T 7 -137.3388909 -0.963623E-03 0.196E-02 0.06 1.0 T 8 -137.3388887 0.224193E-05 0.101E-02 0.06 1.0 T 9 -137.3389037 -0.150229E-04 0.300E-03 0.06 3.5 T 10 -137.3389040 -0.369832E-06 0.170E-03 0.06 6.2 T 11 -137.3389040 0.269094E-07 0.924E-04 0.06 11.4 T 12 -137.3389041 -0.715470E-07 0.404E-04 0.06 26.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -135.3515380 Eh change -0.9280268E-03 Eh gradient norm : 0.0177594 Eh/α predicted -0.1635266E-02 ( 76.21%) displ. norm : 0.3035671 α lambda -0.1632600E-02 maximum displ.: 0.1153821 α in ANC's #13, #14, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.3331988 -0.137333E+03 0.110E-01 0.07 0.0 T 2 -137.3245458 0.865297E-02 0.255E-01 0.01 1.0 T 3 -137.3300320 -0.548621E-02 0.153E-01 0.12 1.0 T 4 -137.3316740 -0.164196E-02 0.112E-01 0.03 1.0 T 5 -137.3314612 0.212788E-03 0.120E-01 0.08 1.0 T 6 -137.3334838 -0.202261E-02 0.296E-02 0.06 1.0 T 7 -137.3335826 -0.988391E-04 0.102E-02 0.06 1.0 T 8 -137.3335909 -0.824364E-05 0.325E-03 0.06 3.2 T 9 -137.3335913 -0.369242E-06 0.268E-03 0.06 3.9 T 10 -137.3335914 -0.116984E-06 0.154E-03 0.06 6.8 T 11 -137.3335915 -0.133032E-06 0.665E-04 0.06 15.8 T 12 -137.3335916 -0.443580E-07 0.364E-04 0.06 29.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -135.3525694 Eh change -0.1031379E-02 Eh gradient norm : 0.0086976 Eh/α predicted -0.8915275E-03 ( -13.56%) displ. norm : 0.3398077 α lambda -0.8748677E-03 maximum displ.: 0.1229935 α in ANC's #11, #13, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.3327473 -0.137333E+03 0.673E-02 0.05 0.0 T 2 -137.3278822 0.486504E-02 0.175E-01 0.13 1.0 T 3 -137.3320928 -0.421056E-02 0.763E-02 0.04 1.0 T 4 -137.3326890 -0.596209E-03 0.615E-02 0.07 1.0 T 5 -137.3325986 0.904197E-04 0.474E-02 0.05 1.0 T 6 -137.3327758 -0.177233E-03 0.307E-02 0.06 1.0 T 7 -137.3329101 -0.134307E-03 0.615E-03 0.06 1.7 T 8 -137.3329115 -0.139771E-05 0.191E-03 0.06 5.5 T 9 -137.3329117 -0.204791E-06 0.918E-04 0.06 11.5 T 10 -137.3329118 -0.213873E-07 0.814E-04 0.06 12.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -135.3532302 Eh change -0.6607886E-03 Eh gradient norm : 0.0068328 Eh/α predicted -0.4879609E-03 ( -26.15%) displ. norm : 0.5482893 α lambda -0.9348391E-03 maximum displ.: 0.1991825 α in ANC's #10, #11, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.3325301 -0.137333E+03 0.896E-02 0.05 0.0 T 2 -137.3262718 0.625832E-02 0.216E-01 0.15 1.0 T 3 -137.3309052 -0.463335E-02 0.112E-01 0.03 1.0 T 4 -137.3318664 -0.961206E-03 0.946E-02 0.08 1.0 T 5 -137.3318044 0.619448E-04 0.853E-02 0.05 1.0 T 6 -137.3327044 -0.899929E-03 0.295E-02 0.06 1.0 T 7 -137.3328124 -0.108033E-03 0.786E-03 0.06 1.3 T 8 -137.3328157 -0.335333E-05 0.437E-03 0.06 2.4 T 9 -137.3328177 -0.194858E-05 0.180E-03 0.06 5.9 T 10 -137.3328178 -0.130237E-06 0.990E-04 0.06 10.6 T 11 -137.3328178 -0.164090E-08 0.481E-04 0.06 21.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.036 sec * total energy : -135.3539323 Eh change -0.7021079E-03 Eh gradient norm : 0.0075339 Eh/α predicted -0.6079362E-03 ( -13.41%) displ. norm : 0.5197055 α lambda -0.7041250E-03 maximum displ.: 0.2084683 α in ANC's #10, #11, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.3351854 -0.137335E+03 0.966E-02 0.04 0.0 T 2 -137.3261705 0.901497E-02 0.259E-01 0.18 1.0 T 3 -137.3354654 -0.929497E-02 0.630E-02 0.04 1.0 T 4 -137.3350420 0.423413E-03 0.831E-02 0.08 1.0 T 5 -137.3355841 -0.542091E-03 0.411E-02 0.04 1.0 T 6 -137.3358154 -0.231323E-03 0.181E-02 0.06 1.0 T 7 -137.3358234 -0.796010E-05 0.413E-03 0.05 2.6 T 8 -137.3358246 -0.116052E-05 0.260E-03 0.05 4.1 T 9 -137.3358240 0.578159E-06 0.292E-03 0.05 3.6 T 10 -137.3358251 -0.108739E-05 0.120E-03 0.05 8.8 T 11 -137.3358251 -0.529583E-07 0.624E-04 0.05 16.9 T 12 -137.3358252 -0.540831E-07 0.252E-04 0.05 41.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -135.3544767 Eh change -0.5443942E-03 Eh gradient norm : 0.0084599 Eh/α predicted -0.4471564E-03 ( -17.86%) displ. norm : 0.4785170 α lambda -0.5936015E-03 maximum displ.: 0.2039665 α in ANC's #10, #11, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.3380114 -0.137338E+03 0.951E-02 0.03 0.0 T 2 -137.3277938 0.102176E-01 0.270E-01 0.19 1.0 T 3 -137.3384945 -0.107007E-01 0.573E-02 0.04 1.0 T 4 -137.3383473 0.147166E-03 0.630E-02 0.06 1.0 T 5 -137.3385231 -0.175817E-03 0.394E-02 0.04 1.0 T 6 -137.3386644 -0.141283E-03 0.237E-02 0.05 1.0 T 7 -137.3387025 -0.381413E-04 0.123E-02 0.05 1.0 T 8 -137.3387238 -0.213002E-04 0.231E-03 0.05 4.6 T 9 -137.3387241 -0.259109E-06 0.165E-03 0.05 6.4 T 10 -137.3387243 -0.165485E-06 0.885E-04 0.05 11.9 T 11 -137.3387243 0.286815E-08 0.509E-04 0.05 20.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -135.3549359 Eh change -0.4592534E-03 Eh gradient norm : 0.0064049 Eh/α predicted -0.3647618E-03 ( -20.58%) displ. norm : 0.4389110 α lambda -0.4958581E-03 maximum displ.: 0.1815963 α in ANC's #10, #11, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.3393203 -0.137339E+03 0.104E-01 0.03 0.0 T 2 -137.3273420 0.119783E-01 0.291E-01 0.20 1.0 T 3 -137.3400527 -0.127107E-01 0.578E-02 0.05 1.0 T 4 -137.3399177 0.134965E-03 0.579E-02 0.05 1.0 T 5 -137.3399865 -0.687946E-04 0.471E-02 0.05 1.0 T 6 -137.3395334 0.453138E-03 0.630E-02 0.03 1.0 T 7 -137.3402285 -0.695166E-03 0.134E-02 0.05 1.0 T 8 -137.3402337 -0.514685E-05 0.227E-03 0.05 4.6 T 9 -137.3402338 -0.129008E-06 0.151E-03 0.05 7.0 T 10 -137.3402337 0.763946E-07 0.136E-03 0.05 7.7 T 11 -137.3402339 -0.157823E-06 0.539E-04 0.05 19.6 T 12 -137.3402339 -0.159818E-07 0.317E-04 0.05 33.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.037 sec * total energy : -135.3552988 Eh change -0.3628706E-03 Eh gradient norm : 0.0044229 Eh/α predicted -0.2956919E-03 ( -18.51%) displ. norm : 0.3557014 α lambda -0.3086695E-03 maximum displ.: 0.1337801 α in ANC's #11, #10, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.3386346 -0.137339E+03 0.919E-02 0.03 0.0 T 2 -137.3267223 0.119123E-01 0.282E-01 0.20 1.0 T 3 -137.3391237 -0.124013E-01 0.590E-02 0.04 1.0 T 4 -137.3391348 -0.111421E-04 0.487E-02 0.06 1.0 T 5 -137.3390794 0.554240E-04 0.438E-02 0.04 1.0 T 6 -137.3392985 -0.219111E-03 0.226E-02 0.05 1.0 T 7 -137.3393203 -0.217820E-04 0.143E-02 0.04 1.0 T 8 -137.3393499 -0.296232E-04 0.237E-03 0.05 4.5 T 9 -137.3393504 -0.474271E-06 0.126E-03 0.05 8.3 T 10 -137.3393503 0.579506E-07 0.122E-03 0.05 8.6 T 11 -137.3393504 -0.132857E-06 0.490E-04 0.05 21.5 T 12 -137.3393505 -0.118213E-07 0.332E-04 0.05 31.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.036 sec * total energy : -135.3555220 Eh change -0.2232141E-03 Eh gradient norm : 0.0041385 Eh/α predicted -0.1738657E-03 ( -22.11%) displ. norm : 0.2865664 α lambda -0.2079967E-03 maximum displ.: 0.1098055 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.3377615 -0.137338E+03 0.774E-02 0.03 0.0 T 2 -137.3264244 0.113370E-01 0.266E-01 0.19 1.0 T 3 -137.3381672 -0.117428E-01 0.501E-02 0.04 1.0 T 4 -137.3381735 -0.633121E-05 0.394E-02 0.05 1.0 T 5 -137.3380722 0.101370E-03 0.397E-02 0.03 1.0 T 6 -137.3382475 -0.175378E-03 0.215E-02 0.04 1.0 T 7 -137.3382929 -0.453534E-04 0.103E-02 0.04 1.0 T 8 -137.3383070 -0.141049E-04 0.144E-03 0.04 7.3 T 9 -137.3383070 0.374426E-07 0.127E-03 0.04 8.3 T 10 -137.3383070 -0.611918E-07 0.961E-04 0.04 11.0 T 11 -137.3383071 -0.857668E-07 0.383E-04 0.04 27.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.037 sec * total energy : -135.3556650 Eh change -0.1429848E-03 Eh gradient norm : 0.0051622 Eh/α predicted -0.1125572E-03 ( -21.28%) displ. norm : 0.2205568 α lambda -0.1892924E-03 maximum displ.: 0.0828502 α in ANC's #9, #4, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.3381389 -0.137338E+03 0.521E-02 0.04 0.0 T 2 -137.3311978 0.694106E-02 0.200E-01 0.13 1.0 T 3 -137.3382103 -0.701251E-02 0.365E-02 0.04 1.0 T 4 -137.3382529 -0.425464E-04 0.359E-02 0.05 1.0 T 5 -137.3381431 0.109833E-03 0.342E-02 0.04 1.0 T 6 -137.3383202 -0.177196E-03 0.512E-03 0.04 2.1 T 7 -137.3383228 -0.256172E-05 0.221E-03 0.04 4.8 T 8 -137.3383228 0.516314E-07 0.123E-03 0.04 8.6 T 9 -137.3383229 -0.101475E-06 0.648E-04 0.04 16.3 T 10 -137.3383229 -0.214453E-07 0.362E-04 0.04 29.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -135.3558073 Eh change -0.1423429E-03 Eh gradient norm : 0.0042649 Eh/α predicted -0.9925077E-04 ( -30.27%) displ. norm : 0.3219700 α lambda -0.1967965E-03 maximum displ.: 0.1219818 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.3369426 -0.137337E+03 0.791E-02 0.03 0.0 T 2 -137.3249820 0.119606E-01 0.267E-01 0.19 1.0 T 3 -137.3375212 -0.125392E-01 0.338E-02 0.04 1.0 T 4 -137.3374392 0.820189E-04 0.444E-02 0.04 1.0 T 5 -137.3373869 0.523058E-04 0.328E-02 0.04 1.0 T 6 -137.3374648 -0.779526E-04 0.203E-02 0.04 1.0 T 7 -137.3375329 -0.680685E-04 0.338E-03 0.04 3.1 T 8 -137.3375331 -0.264625E-06 0.198E-03 0.04 5.3 T 9 -137.3375333 -0.134471E-06 0.114E-03 0.04 9.2 T 10 -137.3375334 -0.140309E-06 0.477E-04 0.04 22.1 T 11 -137.3375334 0.248616E-07 0.433E-04 0.04 24.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.037 sec * total energy : -135.3559519 Eh change -0.1445773E-03 Eh gradient norm : 0.0036189 Eh/α predicted -0.1086016E-03 ( -24.88%) displ. norm : 0.3222343 α lambda -0.1522528E-03 maximum displ.: 0.1315603 α in ANC's #4, #5, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.3379485 -0.137338E+03 0.819E-02 0.03 0.0 T 2 -137.3255187 0.124298E-01 0.272E-01 0.19 1.0 T 3 -137.3385455 -0.130268E-01 0.350E-02 0.04 1.0 T 4 -137.3384772 0.682209E-04 0.501E-02 0.04 1.0 T 5 -137.3384140 0.632842E-04 0.326E-02 0.03 1.0 T 6 -137.3385447 -0.130769E-03 0.124E-02 0.04 1.0 T 7 -137.3385612 -0.165016E-04 0.637E-03 0.04 1.7 T 8 -137.3385662 -0.492931E-05 0.223E-03 0.04 4.7 T 9 -137.3385664 -0.251959E-06 0.128E-03 0.04 8.2 T 10 -137.3385666 -0.148041E-06 0.765E-04 0.04 13.8 T 11 -137.3385666 -0.702708E-07 0.264E-04 0.04 40.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.037 sec * total energy : -135.3560641 Eh change -0.1121692E-03 Eh gradient norm : 0.0032034 Eh/α predicted -0.8403290E-04 ( -25.08%) displ. norm : 0.3236526 α lambda -0.1231549E-03 maximum displ.: 0.1392258 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.3382884 -0.137338E+03 0.792E-02 0.03 0.0 T 2 -137.3257795 0.125089E-01 0.271E-01 0.18 1.0 T 3 -137.3388090 -0.130295E-01 0.350E-02 0.04 1.0 T 4 -137.3387737 0.353091E-04 0.411E-02 0.04 1.0 T 5 -137.3388034 -0.297270E-04 0.236E-02 0.04 1.0 T 6 -137.3388525 -0.491262E-04 0.901E-03 0.04 1.2 T 7 -137.3388549 -0.236097E-05 0.585E-03 0.04 1.8 T 8 -137.3388591 -0.423069E-05 0.194E-03 0.04 5.4 T 9 -137.3388593 -0.181264E-06 0.137E-03 0.04 7.7 T 10 -137.3388595 -0.191201E-06 0.462E-04 0.04 22.8 T 11 -137.3388595 -0.493637E-08 0.203E-04 0.04 51.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.036 sec * total energy : -135.3561553 Eh change -0.9124269E-04 Eh gradient norm : 0.0030570 Eh/α predicted -0.6803247E-04 ( -25.44%) displ. norm : 0.2539975 α lambda -0.9847149E-04 maximum displ.: 0.1207315 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.3400503 -0.137340E+03 0.593E-02 0.03 0.0 T 2 -137.3313323 0.871806E-02 0.223E-01 0.14 1.0 T 3 -137.3398359 -0.850365E-02 0.556E-02 0.03 1.0 T 4 -137.3400925 -0.256603E-03 0.481E-02 0.05 1.0 T 5 -137.3402645 -0.171995E-03 0.169E-02 0.04 1.0 T 6 -137.3402752 -0.106837E-04 0.647E-03 0.04 1.6 T 7 -137.3402761 -0.896982E-06 0.570E-03 0.04 1.8 T 8 -137.3402805 -0.443292E-05 0.135E-03 0.04 7.8 T 9 -137.3402807 -0.113139E-06 0.835E-04 0.04 12.6 T 10 -137.3402806 0.769725E-08 0.457E-04 0.04 23.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -135.3562275 Eh change -0.7219383E-04 Eh gradient norm : 0.0024259 Eh/α predicted -0.5241236E-04 ( -27.40%) displ. norm : 0.2058761 α lambda -0.7329759E-04 maximum displ.: 0.1031871 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.3402273 -0.137340E+03 0.432E-02 0.03 0.0 T 2 -137.3369885 0.323882E-02 0.137E-01 0.08 1.0 T 3 -137.3391382 -0.214974E-02 0.813E-02 0.02 1.0 T 4 -137.3402462 -0.110802E-02 0.276E-02 0.04 1.0 T 5 -137.3402129 0.332983E-04 0.230E-02 0.04 1.0 T 6 -137.3402663 -0.533962E-04 0.106E-02 0.04 1.0 T 7 -137.3402790 -0.126740E-04 0.505E-03 0.04 2.1 T 8 -137.3402824 -0.340433E-05 0.110E-03 0.04 9.5 T 9 -137.3402825 -0.102235E-06 0.656E-04 0.04 16.1 T 10 -137.3402825 -0.221158E-08 0.258E-04 0.04 40.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.037 sec * total energy : -135.3562813 Eh change -0.5380063E-04 Eh gradient norm : 0.0022463 Eh/α predicted -0.3820353E-04 ( -28.99%) displ. norm : 0.1696611 α lambda -0.5318552E-04 maximum displ.: 0.0895427 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.3398968 -0.137340E+03 0.339E-02 0.04 0.0 T 2 -137.3391027 0.794055E-03 0.731E-02 0.06 1.0 T 3 -137.3382944 0.808389E-03 0.944E-02 0.02 1.0 T 4 -137.3398983 -0.160394E-02 0.206E-02 0.04 1.0 T 5 -137.3398688 0.294931E-04 0.174E-02 0.04 1.0 T 6 -137.3398997 -0.309426E-04 0.746E-03 0.04 1.4 T 7 -137.3399073 -0.753995E-05 0.319E-03 0.04 3.3 T 8 -137.3399087 -0.137714E-05 0.535E-04 0.04 19.7 T 9 -137.3399087 0.136026E-09 0.451E-04 0.04 23.4 T 10 -137.3399087 -0.950962E-08 0.207E-04 0.04 51.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -135.3563213 Eh change -0.3997605E-04 Eh gradient norm : 0.0021950 Eh/α predicted -0.2736145E-04 ( -31.56%) displ. norm : 0.1567456 α lambda -0.4622784E-04 maximum displ.: 0.0831506 α in ANC's #4, #1, #3, ... * RMSD in coord.: 0.5212875 α energy gain -0.2578528E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023991003618378E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010139 0.010324 0.010649 0.010671 0.010960 0.011107 0.011216 0.011264 0.011461 0.011655 0.011945 Highest eigenvalues 2.133757 2.138879 2.143324 2.239232 2.242217 2.246640 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.3392169 -0.137339E+03 0.290E-02 0.04 0.0 T 2 -137.3391795 0.373587E-04 0.330E-02 0.04 1.0 T 3 -137.3388949 0.284658E-03 0.452E-02 0.03 1.0 T 4 -137.3388903 0.459891E-05 0.436E-02 0.05 1.0 T 5 -137.3390584 -0.168097E-03 0.335E-02 0.04 1.0 T 6 -137.3392149 -0.156544E-03 0.607E-03 0.04 1.7 T 7 -137.3392197 -0.472588E-05 0.254E-03 0.04 4.2 T 8 -137.3392203 -0.688172E-06 0.555E-04 0.04 19.0 T 9 -137.3392204 -0.562088E-08 0.430E-04 0.04 24.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -135.3563569 Eh change -0.3563849E-04 Eh gradient norm : 0.0017981 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0489499 α lambda -0.1894224E-04 maximum displ.: 0.0216691 α in ANC's #5, #13, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.3395345 -0.137340E+03 0.120E-02 0.04 0.0 T 2 -137.3395206 0.138711E-04 0.168E-02 0.04 1.0 T 3 -137.3394383 0.823263E-04 0.230E-02 0.05 1.0 T 4 -137.3394913 -0.530026E-04 0.163E-02 0.03 1.0 T 5 -137.3395171 -0.258334E-04 0.118E-02 0.04 1.0 T 6 -137.3395343 -0.171322E-04 0.351E-03 0.04 3.0 T 7 -137.3395354 -0.110390E-05 0.756E-04 0.04 13.9 T 8 -137.3395354 -0.707234E-08 0.308E-04 0.04 34.2 T 9 -137.3395354 -0.192216E-08 0.173E-04 0.04 61.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -135.3563788 Eh change -0.2190605E-04 Eh gradient norm : 0.0008532 Eh/α predicted -0.9494242E-05 ( -56.66%) displ. norm : 0.1615080 α lambda -0.4191736E-04 maximum displ.: 0.0725580 α in ANC's #5, #13, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.3395342 -0.137340E+03 0.350E-02 0.04 0.0 T 2 -137.3394032 0.131042E-03 0.433E-02 0.05 1.0 T 3 -137.3381553 0.124791E-02 0.873E-02 0.02 1.0 T 4 -137.3394005 -0.124519E-02 0.329E-02 0.05 1.0 T 5 -137.3393417 0.587631E-04 0.380E-02 0.04 1.0 T 6 -137.3395348 -0.193145E-03 0.754E-03 0.04 1.4 T 7 -137.3395412 -0.634319E-05 0.158E-03 0.04 6.7 T 8 -137.3395412 -0.225916E-07 0.746E-04 0.04 14.1 T 9 -137.3395412 0.293988E-08 0.436E-04 0.04 24.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -135.3564043 Eh change -0.2546654E-04 Eh gradient norm : 0.0030284 Eh/α predicted -0.2120905E-04 ( -16.72%) displ. norm : 0.0735733 α lambda -0.3015864E-04 maximum displ.: 0.0340044 α in ANC's #5, #1, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.3392024 -0.137339E+03 0.209E-02 0.04 0.0 T 2 -137.3381514 0.105103E-02 0.812E-02 0.02 1.0 T 3 -137.3387915 -0.640077E-03 0.495E-02 0.05 1.0 T 4 -137.3392030 -0.411516E-03 0.108E-02 0.04 1.0 T 5 -137.3391804 0.225839E-04 0.160E-02 0.04 1.0 T 6 -137.3392118 -0.314184E-04 0.576E-03 0.04 1.8 T 7 -137.3392147 -0.292178E-05 0.143E-03 0.04 7.3 T 8 -137.3392148 -0.261906E-07 0.553E-04 0.04 19.1 T 9 -137.3392148 -0.108978E-07 0.258E-04 0.04 40.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.036 sec * total energy : -135.3564252 Eh change -0.2095300E-04 Eh gradient norm : 0.0020034 Eh/α predicted -0.1517516E-04 ( -27.58%) displ. norm : 0.0849201 α lambda -0.2284249E-04 maximum displ.: 0.0405286 α in ANC's #5, #1, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.3391191 -0.137339E+03 0.153E-02 0.04 0.0 T 2 -137.3382437 0.875434E-03 0.707E-02 0.02 1.0 T 3 -137.3390742 -0.830509E-03 0.199E-02 0.04 1.0 T 4 -137.3391178 -0.435886E-04 0.103E-02 0.04 1.0 T 5 -137.3391274 -0.966143E-05 0.527E-03 0.04 2.0 T 6 -137.3391276 -0.146015E-06 0.261E-03 0.04 4.0 T 7 -137.3391279 -0.324640E-06 0.182E-03 0.04 5.8 T 8 -137.3391283 -0.431898E-06 0.391E-04 0.04 27.0 T 9 -137.3391283 -0.446806E-08 0.252E-04 0.04 41.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -135.3564430 Eh change -0.1780336E-04 Eh gradient norm : 0.0013211 Eh/α predicted -0.1150422E-04 ( -35.38%) displ. norm : 0.2042587 α lambda -0.2979485E-04 maximum displ.: 0.0981497 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.3390299 -0.137339E+03 0.303E-02 0.04 0.0 T 2 -137.3362027 0.282724E-02 0.126E-01 0.01 1.0 T 3 -137.3389263 -0.272361E-02 0.331E-02 0.05 1.0 T 4 -137.3389700 -0.437101E-04 0.281E-02 0.03 1.0 T 5 -137.3389326 0.373462E-04 0.309E-02 0.04 1.0 T 6 -137.3390570 -0.124347E-03 0.545E-03 0.04 1.9 T 7 -137.3390601 -0.311181E-05 0.172E-03 0.04 6.1 T 8 -137.3390602 -0.134527E-06 0.733E-04 0.04 14.4 T 9 -137.3390602 -0.931456E-08 0.455E-04 0.04 23.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -135.3564717 Eh change -0.2865702E-04 Eh gradient norm : 0.0019800 Eh/α predicted -0.1517887E-04 ( -47.03%) displ. norm : 0.1355279 α lambda -0.1742974E-04 maximum displ.: 0.0687176 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.3391275 -0.137339E+03 0.210E-02 0.04 0.0 T 2 -137.3390375 0.900875E-04 0.347E-02 0.03 1.0 T 3 -137.3388458 0.191688E-03 0.401E-02 0.05 1.0 T 4 -137.3389598 -0.114045E-03 0.322E-02 0.03 1.0 T 5 -137.3390440 -0.841629E-04 0.245E-02 0.04 1.0 T 6 -137.3391307 -0.867728E-04 0.371E-03 0.04 2.8 T 7 -137.3391316 -0.885746E-06 0.194E-03 0.04 5.4 T 8 -137.3391318 -0.171301E-06 0.444E-04 0.04 23.7 T 9 -137.3391318 -0.302271E-08 0.404E-04 0.04 26.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.037 sec * total energy : -135.3564930 Eh change -0.2130324E-04 Eh gradient norm : 0.0015581 Eh/α predicted -0.8786442E-05 ( -58.76%) displ. norm : 0.1863570 α lambda -0.2265859E-04 maximum displ.: 0.0992089 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.3392507 -0.137339E+03 0.273E-02 0.04 0.0 T 2 -137.3390497 0.200987E-03 0.466E-02 0.05 1.0 T 3 -137.3384919 0.557813E-03 0.647E-02 0.02 1.0 T 4 -137.3391463 -0.654461E-03 0.289E-02 0.04 1.0 T 5 -137.3391517 -0.537178E-05 0.297E-02 0.04 1.0 T 6 -137.3392561 -0.104345E-03 0.487E-03 0.04 2.2 T 7 -137.3392578 -0.173391E-05 0.224E-03 0.04 4.7 T 8 -137.3392580 -0.216049E-06 0.541E-04 0.04 19.5 T 9 -137.3392580 0.157434E-08 0.530E-04 0.04 19.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -135.3565198 Eh change -0.2677045E-04 Eh gradient norm : 0.0009200 Eh/α predicted -0.1150466E-04 ( -57.02%) displ. norm : 0.2331499 α lambda -0.2327247E-04 maximum displ.: 0.1285807 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.3391617 -0.137339E+03 0.315E-02 0.04 0.0 T 2 -137.3384818 0.679886E-03 0.686E-02 0.06 1.0 T 3 -137.3379225 0.559326E-03 0.824E-02 0.02 1.0 T 4 -137.3390783 -0.115585E-02 0.308E-02 0.04 1.0 T 5 -137.3390220 0.562927E-04 0.351E-02 0.04 1.0 T 6 -137.3391704 -0.148342E-03 0.626E-03 0.04 1.7 T 7 -137.3391740 -0.362159E-05 0.300E-03 0.04 3.5 T 8 -137.3391749 -0.852640E-06 0.780E-04 0.04 13.5 T 9 -137.3391749 -0.476693E-07 0.552E-04 0.04 19.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -135.3565494 Eh change -0.2957831E-04 Eh gradient norm : 0.0012404 Eh/α predicted -0.1191848E-04 ( -59.71%) displ. norm : 0.3544409 α lambda -0.3365121E-04 maximum displ.: 0.1976067 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.3387914 -0.137339E+03 0.468E-02 0.04 0.0 T 2 -137.3378777 0.913723E-03 0.837E-02 0.06 1.0 T 3 -137.3356882 0.218953E-02 0.130E-01 0.01 1.0 T 4 -137.3385799 -0.289173E-02 0.472E-02 0.05 1.0 T 5 -137.3384175 0.162430E-03 0.539E-02 0.04 1.0 T 6 -137.3387981 -0.380616E-03 0.105E-02 0.04 1.0 T 7 -137.3388076 -0.950098E-05 0.514E-03 0.04 2.0 T 8 -137.3388109 -0.331438E-05 0.130E-03 0.04 8.1 T 9 -137.3388111 -0.156714E-06 0.819E-04 0.04 12.9 T 10 -137.3388111 -0.920826E-08 0.321E-04 0.04 32.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -135.3565947 Eh change -0.4537327E-04 Eh gradient norm : 0.0015727 Eh/α predicted -0.1776630E-04 ( -60.84%) displ. norm : 0.5534709 α lambda -0.5193891E-04 maximum displ.: 0.3126255 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.3377400 -0.137338E+03 0.719E-02 0.04 0.0 T 2 -137.3365576 0.118242E-02 0.106E-01 0.06 1.0 T 3 -137.3302992 0.625837E-02 0.200E-01 0.02 1.0 T 4 -137.3370339 -0.673474E-02 0.788E-02 0.05 1.0 T 5 -137.3366896 0.344357E-03 0.872E-02 0.05 1.0 T 6 -137.3377350 -0.104544E-02 0.173E-02 0.04 1.0 T 7 -137.3377617 -0.267029E-04 0.866E-03 0.04 1.2 T 8 -137.3377718 -0.101129E-04 0.220E-03 0.04 4.8 T 9 -137.3377723 -0.471341E-06 0.125E-03 0.04 8.4 T 10 -137.3377723 -0.253905E-07 0.480E-04 0.04 22.0 T 11 -137.3377723 -0.142445E-07 0.195E-04 0.04 54.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.036 sec * total energy : -135.3566654 Eh change -0.7064685E-04 Eh gradient norm : 0.0018469 Eh/α predicted -0.2950861E-04 ( -58.23%) displ. norm : 0.5592554 α lambda -0.5179198E-04 maximum displ.: 0.3240487 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.3372603 -0.137337E+03 0.687E-02 0.04 0.0 T 2 -137.3370738 0.186455E-03 0.733E-02 0.03 1.0 T 3 -137.3353989 0.167495E-02 0.107E-01 0.07 1.0 T 4 -137.3333053 0.209353E-02 0.150E-01 0.01 1.0 T 5 -137.3358608 -0.255552E-02 0.925E-02 0.05 1.0 T 6 -137.3372301 -0.136922E-02 0.181E-02 0.04 1.0 T 7 -137.3372631 -0.330603E-04 0.101E-02 0.04 1.0 T 8 -137.3372779 -0.148088E-04 0.259E-03 0.04 4.1 T 9 -137.3372787 -0.770480E-06 0.140E-03 0.04 7.5 T 10 -137.3372788 -0.639161E-07 0.724E-04 0.04 14.6 T 11 -137.3372788 -0.676613E-07 0.237E-04 0.04 44.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.037 sec * total energy : -135.3567073 Eh change -0.4190575E-04 Eh gradient norm : 0.0017515 Eh/α predicted -0.2950022E-04 ( -29.60%) displ. norm : 0.0837842 α lambda -0.2687988E-04 maximum displ.: 0.0463399 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.3395775 -0.137340E+03 0.223E-02 0.04 0.0 T 2 -137.3327161 0.686143E-02 0.190E-01 0.02 1.0 T 3 -137.3396323 -0.691619E-02 0.128E-02 0.04 1.0 T 4 -137.3396121 0.201895E-04 0.160E-02 0.04 1.0 T 5 -137.3396080 0.408778E-05 0.162E-02 0.04 1.0 T 6 -137.3396380 -0.300324E-04 0.305E-03 0.04 3.5 T 7 -137.3396393 -0.125026E-05 0.153E-03 0.04 6.9 T 8 -137.3396394 -0.950215E-07 0.666E-04 0.04 15.8 T 9 -137.3396394 -0.632916E-07 0.267E-04 0.04 39.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -135.3567358 Eh change -0.2852608E-04 Eh gradient norm : 0.0014778 Eh/α predicted -0.1348205E-04 ( -52.74%) displ. norm : 0.1603349 α lambda -0.3041854E-04 maximum displ.: 0.0927662 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.3397102 -0.137340E+03 0.306E-02 0.04 0.0 T 2 -137.3336928 0.601737E-02 0.179E-01 0.02 1.0 T 3 -137.3395295 -0.583667E-02 0.440E-02 0.05 1.0 T 4 -137.3397469 -0.217455E-03 0.165E-02 0.04 1.0 T 5 -137.3396452 0.101724E-03 0.301E-02 0.04 1.0 T 6 -137.3397664 -0.121266E-03 0.378E-03 0.04 2.8 T 7 -137.3397669 -0.473069E-06 0.163E-03 0.04 6.5 T 8 -137.3397669 -0.107348E-07 0.610E-04 0.04 17.3 T 9 -137.3397669 -0.115177E-07 0.286E-04 0.04 36.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -135.3567679 Eh change -0.3208595E-04 Eh gradient norm : 0.0012049 Eh/α predicted -0.1538557E-04 ( -52.05%) displ. norm : 0.1518853 α lambda -0.2054371E-04 maximum displ.: 0.0905054 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.3391869 -0.137339E+03 0.238E-02 0.04 0.0 T 2 -137.3367422 0.244470E-02 0.114E-01 0.01 1.0 T 3 -137.3390621 -0.231983E-02 0.335E-02 0.05 1.0 T 4 -137.3391985 -0.136476E-03 0.155E-02 0.04 1.0 T 5 -137.3391154 0.831248E-04 0.263E-02 0.04 1.0 T 6 -137.3392091 -0.937000E-04 0.404E-03 0.04 2.6 T 7 -137.3392108 -0.170929E-05 0.143E-03 0.04 7.4 T 8 -137.3392109 -0.120559E-06 0.483E-04 0.04 21.8 T 9 -137.3392109 -0.805363E-08 0.234E-04 0.04 45.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.038 sec * total energy : -135.3567899 Eh change -0.2197922E-04 Eh gradient norm : 0.0009622 Eh/α predicted -0.1037979E-04 ( -52.77%) displ. norm : 0.1262832 α lambda -0.1594335E-04 maximum displ.: 0.0704847 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.3388476 -0.137339E+03 0.212E-02 0.04 0.0 T 2 -137.3380125 0.835051E-03 0.684E-02 0.02 1.0 T 3 -137.3385498 -0.537320E-03 0.433E-02 0.05 1.0 T 4 -137.3388527 -0.302913E-03 0.120E-02 0.04 1.0 T 5 -137.3387904 0.623180E-04 0.215E-02 0.04 1.0 T 6 -137.3388537 -0.632356E-04 0.450E-03 0.04 2.3 T 7 -137.3388562 -0.252707E-05 0.157E-03 0.04 6.7 T 8 -137.3388565 -0.292452E-06 0.285E-04 0.04 37.0 T 9 -137.3388565 -0.937291E-09 0.208E-04 0.04 50.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -135.3568077 Eh change -0.1782817E-04 Eh gradient norm : 0.0010365 Eh/α predicted -0.8031935E-05 ( -54.95%) displ. norm : 0.1375785 α lambda -0.1636431E-04 maximum displ.: 0.0731686 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.3383989 -0.137338E+03 0.203E-02 0.04 0.0 T 2 -137.3383949 0.396523E-05 0.178E-02 0.04 1.0 T 3 -137.3383276 0.672494E-04 0.239E-02 0.03 1.0 T 4 -137.3376995 0.628129E-03 0.606E-02 0.06 1.0 T 5 -137.3383679 -0.668376E-03 0.149E-02 0.04 1.0 T 6 -137.3383966 -0.286585E-04 0.416E-03 0.04 2.5 T 7 -137.3383994 -0.284902E-05 0.116E-03 0.04 9.1 T 8 -137.3383995 -0.103906E-06 0.308E-04 0.04 34.3 T 9 -137.3383995 -0.869534E-09 0.223E-04 0.04 47.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.037 sec * total energy : -135.3568256 Eh change -0.1791800E-04 Eh gradient norm : 0.0009303 Eh/α predicted -0.8251907E-05 ( -53.95%) displ. norm : 0.1270590 α lambda -0.1274118E-04 maximum displ.: 0.0704028 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.3383547 -0.137338E+03 0.190E-02 0.04 0.0 T 2 -137.3383401 0.145911E-04 0.173E-02 0.04 1.0 T 3 -137.3381476 0.192439E-03 0.351E-02 0.03 1.0 T 4 -137.3379010 0.246649E-03 0.499E-02 0.05 1.0 T 5 -137.3383114 -0.410434E-03 0.184E-02 0.04 1.0 T 6 -137.3383539 -0.425174E-04 0.327E-03 0.04 3.2 T 7 -137.3383557 -0.172483E-05 0.549E-04 0.04 19.2 T 8 -137.3383557 -0.224422E-07 0.446E-04 0.04 23.6 T 9 -137.3383557 -0.145224E-08 0.148E-04 0.04 71.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.037 sec * total energy : -135.3568400 Eh change -0.1436085E-04 Eh gradient norm : 0.0007174 Eh/α predicted -0.6417757E-05 ( -55.31%) displ. norm : 0.1231988 α lambda -0.1156004E-04 maximum displ.: 0.0717231 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.3385022 -0.137339E+03 0.188E-02 0.04 0.0 T 2 -137.3384785 0.237088E-04 0.206E-02 0.04 1.0 T 3 -137.3383595 0.119048E-03 0.307E-02 0.05 1.0 T 4 -137.3381795 0.179999E-03 0.429E-02 0.03 1.0 T 5 -137.3383638 -0.184387E-03 0.290E-02 0.04 1.0 T 6 -137.3385031 -0.139282E-03 0.231E-03 0.04 4.6 T 7 -137.3385035 -0.366833E-06 0.112E-03 0.04 9.4 T 8 -137.3385036 -0.833709E-07 0.351E-04 0.04 30.0 T 9 -137.3385036 -0.588813E-08 0.305E-04 0.04 34.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -135.3568536 Eh change -0.1363189E-04 Eh gradient norm : 0.0006354 Eh/α predicted -0.5822619E-05 ( -57.29%) displ. norm : 0.1452911 α lambda -0.1350888E-04 maximum displ.: 0.0879501 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.3387412 -0.137339E+03 0.225E-02 0.04 0.0 T 2 -137.3386366 0.104578E-03 0.317E-02 0.03 1.0 T 3 -137.3381986 0.437987E-03 0.550E-02 0.05 1.0 T 4 -137.3386572 -0.458580E-03 0.254E-02 0.03 1.0 T 5 -137.3386143 0.429024E-04 0.295E-02 0.04 1.0 T 6 -137.3387431 -0.128817E-03 0.425E-03 0.04 2.5 T 7 -137.3387439 -0.797590E-06 0.148E-03 0.04 7.1 T 8 -137.3387440 -0.805254E-07 0.465E-04 0.04 22.7 T 9 -137.3387440 -0.181536E-07 0.415E-04 0.04 25.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -135.3568695 Eh change -0.1590720E-04 Eh gradient norm : 0.0009354 Eh/α predicted -0.6818829E-05 ( -57.13%) displ. norm : 0.1705671 α lambda -0.1455047E-04 maximum displ.: 0.1048905 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.3388468 -0.137339E+03 0.264E-02 0.04 0.0 T 2 -137.3373923 0.145449E-02 0.898E-02 0.02 1.0 T 3 -137.3384450 -0.105271E-02 0.499E-02 0.05 1.0 T 4 -137.3388343 -0.389337E-03 0.215E-02 0.04 1.0 T 5 -137.3387400 0.943425E-04 0.298E-02 0.04 1.0 T 6 -137.3388610 -0.120973E-03 0.452E-03 0.04 2.3 T 7 -137.3388624 -0.141466E-05 0.176E-03 0.04 6.0 T 8 -137.3388625 -0.787813E-07 0.668E-04 0.04 15.8 T 9 -137.3388625 -0.508820E-07 0.441E-04 0.04 23.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -135.3568866 Eh change -0.1710720E-04 Eh gradient norm : 0.0008498 Eh/α predicted -0.7372019E-05 ( -56.91%) displ. norm : 0.1770259 α lambda -0.1351055E-04 maximum displ.: 0.1106706 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.3389503 -0.137339E+03 0.262E-02 0.04 0.0 T 2 -137.3374406 0.150964E-02 0.910E-02 0.02 1.0 T 3 -137.3385376 -0.109697E-02 0.503E-02 0.05 1.0 T 4 -137.3389459 -0.408294E-03 0.202E-02 0.04 1.0 T 5 -137.3388805 0.653509E-04 0.251E-02 0.04 1.0 T 6 -137.3389623 -0.818065E-04 0.604E-03 0.04 1.7 T 7 -137.3389664 -0.402087E-05 0.166E-03 0.04 6.3 T 8 -137.3389664 0.495928E-08 0.706E-04 0.04 14.9 T 9 -137.3389664 -0.549203E-07 0.486E-04 0.04 21.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.037 sec * total energy : -135.3569028 Eh change -0.1617987E-04 Eh gradient norm : 0.0007598 Eh/α predicted -0.6853896E-05 ( -57.64%) displ. norm : 0.1730714 α lambda -0.1222699E-04 maximum displ.: 0.1100930 α in ANC's #1, #4, #2, ... * RMSD in coord.: 0.3481661 α energy gain -0.5815268E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0017727152642524E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010122 0.010201 0.010530 0.010680 0.010714 0.011137 0.011240 0.011320 0.011512 0.011595 0.011942 Highest eigenvalues 2.134213 2.138574 2.143882 2.238644 2.242157 2.246746 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.3389420 -0.137339E+03 0.248E-02 0.04 0.0 T 2 -137.3369866 0.195535E-02 0.102E-01 0.02 1.0 T 3 -137.3386832 -0.169655E-02 0.411E-02 0.05 1.0 T 4 -137.3389493 -0.266097E-03 0.185E-02 0.04 1.0 T 5 -137.3389258 0.234686E-04 0.164E-02 0.04 1.0 T 6 -137.3389579 -0.320574E-04 0.543E-03 0.04 1.9 T 7 -137.3389617 -0.379066E-05 0.155E-03 0.04 6.8 T 8 -137.3389617 -0.582095E-07 0.724E-04 0.04 14.6 T 9 -137.3389618 -0.547520E-07 0.464E-04 0.04 22.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -135.3569173 Eh change -0.1447245E-04 Eh gradient norm : 0.0005418 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0253116 α lambda -0.2896250E-06 maximum displ.: 0.0108052 α in ANC's #1, #12, #16, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.3388757 -0.137339E+03 0.738E-03 0.04 0.0 T 2 -137.3386709 0.204775E-03 0.333E-02 0.05 1.0 T 3 -137.3388627 -0.191853E-03 0.101E-02 0.04 1.0 T 4 -137.3388772 -0.144676E-04 0.433E-03 0.04 2.4 T 5 -137.3388728 0.439338E-05 0.619E-03 0.04 1.7 T 6 -137.3388777 -0.489679E-05 0.203E-03 0.04 5.2 T 7 -137.3388782 -0.435277E-06 0.607E-04 0.04 17.4 T 8 -137.3388782 -0.320509E-08 0.129E-04 0.04 81.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.038 sec * total energy : -135.3569221 Eh change -0.4862783E-05 Eh gradient norm : 0.0004590 Eh/α predicted -0.2176676E-05 ( -55.24%) displ. norm : 0.0921927 α lambda -0.1181525E-04 maximum displ.: 0.0385234 α in ANC's #1, #12, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0263861 Eh -16.5576 kcal/mol total RMSD : 0.6986934 a0 0.3697 Å total power (kW/mol): -1.5744726 (step) -11.5501 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.998 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.313 sec ( 5.215%) ANC generation ... 0 min, 0.019 sec ( 0.316%) coordinate transformation ... 0 min, 0.003 sec ( 0.049%) single point calculation ... 0 min, 5.590 sec ( 93.193%) optimization log ... 0 min, 0.020 sec ( 0.326%) hessian update ... 0 min, 0.003 sec ( 0.042%) rational function ... 0 min, 0.010 sec ( 0.174%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.71326783879021 1.83325036190780 4.12883992968721 Mo -4.10856949801402 2.82471240936554 5.02196301442546 N -5.33936705053088 1.78424170621083 6.10707792355664 C -4.89905535643943 1.06234323688745 7.28481958370296 C -3.36974737423077 1.01059713493716 7.26561298383981 N -2.86407774990712 2.27295958145105 6.71253033399294 C -1.50026316438955 2.10814230297222 6.19866190015927 C -1.55514434067020 1.36008228972254 4.86483650575394 C -2.92687469312269 3.33430774016238 7.72721296738460 C -3.04383154858062 4.68865943848447 7.03058254286659 N -3.93896924310950 4.54281705877101 5.89533823073728 H -0.63261356538693 1.56107292756697 4.29755600084405 H -1.60280784636400 0.26777974808355 5.01815154514600 H -1.08570767828430 3.10435441704518 6.01166305405810 H -0.86063796704462 1.58345829235213 6.92248756145911 H -3.44096411262470 5.42733366615867 7.74210792428160 H -2.05092271440225 5.04658661078146 6.71516232632816 H -3.83001795596872 3.18079789713138 8.32497834128281 H -2.05368897373381 3.29956990082843 8.39198096317691 H -5.29453734560052 0.03736880420762 7.29129434191732 H -5.27022513893204 1.55593281007608 8.19932196799122 H -3.06002416293710 0.19686350658096 6.60296055061258 H -2.96041166958939 0.82284247394027 8.26734699716525 C -2.74743679102022 1.36001855325972 2.76462440897998 C -3.42340611146933 -0.02182205206398 2.61003311076306 C -4.64820110903358 0.03513362178252 1.72892596282322 N -4.78641667075182 1.10849870857153 0.95092559077643 C -5.83462861894901 1.15169262020246 0.13812674278581 N -6.77220489716881 0.25499948944962 -0.01861662736277 C -6.67611019000302 -0.85102091861059 0.76496960596580 C -7.65835483547665 -1.84567422134325 0.65626622249319 C -7.59133517707887 -2.97284700984281 1.44255993541845 C -6.53727369772813 -3.14429548083246 2.34095261862627 C -5.55285400118647 -2.19118669876067 2.45758671261186 C -5.59649196711865 -1.01865854709306 1.68003331097489 C -4.48514967786736 5.79959795077929 5.44835107587451 C -3.52009694757414 6.59876426923657 4.53674093293903 C -3.26767698502305 5.81449131988737 3.28806293522978 N -4.20783427536216 5.92990979418350 2.35228611736112 C -4.08264323313196 5.19330767089031 1.25919685489624 N -3.09583538699912 4.39535008109806 0.93398453443960 C -2.05950572556831 4.33875233901461 1.81165170130072 C -0.89925350457549 3.63889217287965 1.44497776818921 C 0.18022571125618 3.58820578569391 2.29828558922045 C 0.12725410080821 4.22623999632702 3.53849111322669 C -0.99500898688006 4.92448145174425 3.92206658439455 C -2.11784988178370 5.00882871494300 3.07069901633117 C -6.65459554746462 1.40846413199545 5.64484884775054 C -6.52227325240582 0.38047277113196 4.49708001093450 C -7.74568392310179 0.28131448378014 3.64977739264751 N -7.90702509342869 1.29222283002897 2.79101585982912 C -8.95001781479284 1.24786640658724 1.96700908223377 N -9.87293705579325 0.32933277619796 1.90781092207476 C -9.76938344466125 -0.69956910264290 2.79106100596916 C -10.74662776481882 -1.70431588470901 2.78348055767413 C -10.66801708873038 -2.75163170504173 3.67296129829701 C -9.61672856358270 -2.82411009199902 4.58830680200633 C -8.64125429260088 -1.85580808987601 4.61401433878911 C -8.69067544085597 -0.76967952113982 3.72056298828368 H -3.33302927755724 2.06313611508477 2.17045289060144 H -1.73004820594842 1.31561341729984 2.35029839500812 H -3.70304851611885 -0.40201540451424 3.59854016304920 H -2.72629598360712 -0.74174942151640 2.16851786528113 H -5.91037713602470 2.04246627232089 -0.48063526817334 H -8.46324826970561 -1.68792227043819 -0.04445844649354 H -8.35523721828057 -3.73051090012469 1.36243201245007 H -6.49374952064052 -4.03867588210631 2.94358651656447 H -4.73426818974010 -2.34462292942541 3.14458802880771 H -5.39003990330524 5.59473680938739 4.86616953240332 H -4.75337686437211 6.43046225047590 6.30877429489441 H -4.01875161283320 7.52924278499767 4.26314228558630 H -2.59904950796387 6.83077074526757 5.06852031792519 H -4.88725432101751 5.28478883259375 0.53394483889092 H -0.88081596643224 3.16358917317316 0.47609877677516 H 1.07574592371767 3.06180233268959 2.00374688135835 H 0.98813543455267 4.18971889706032 4.18997019183065 H -0.98796494539628 5.46871260749629 4.85461946216935 H -7.26329116977576 0.99516621346916 6.45982375735243 H -7.16491158259751 2.29590799313072 5.25029498748600 H -5.72430415058059 0.78563776306611 3.86610625074898 H -6.23605560302579 -0.59541327771193 4.89089280052575 H -9.03595822698620 2.07740782767046 1.27285664694262 H -11.54860261757395 -1.62454514338925 2.06699910967033 H -11.42269831788826 -3.52301130121791 3.66414710934520 H -9.56940818434522 -3.65022366461004 5.28143122466427 H -7.83716891236954 -1.92263442512864 5.33056288630067 N -5.13641694400386 3.12724228316609 3.66324988987488 N -5.91780742749019 3.22931583608958 2.61879561999021 H -5.37264992378152 3.18718991647972 1.76254868884130 H -6.68682372833848 2.52556661733938 2.63203187421811 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9307 N1-C8=1.4515 N1-C24=1.4444 Mo2-N1=1.9307 Mo2-N3=1.9429 Mo2-N6=2.1705 Mo2-N11=1.9348 Mo2-N87=1.7303 N3-Mo2=1.9429 N3-C4=1.4499 N3-C48=1.4438 C4-N3=1.4499 C4-C5=1.5303 C4-H20=1.0986 C4-H21=1.1035 C5-C4=1.5303 C5-N6=1.4680 C5-H22=1.0942 C5-H23=1.0983 N6-Mo2=2.1705 N6-C5=1.4680 N6-C7=1.4667 N6-C9=1.4697 C7-N6=1.4667 C7-C8=1.5303 C7-H14=1.0951 C7-H15=1.0992 C8-N1=1.4515 C8-C7=1.5303 C8-H12=1.1015 C8-H13=1.1040 C9-N6=1.4697 C9-C10=1.5275 C9-H18=1.0939 C9-H19=1.0980 C10-C9=1.5275 C10-N11=1.4530 C10-H16=1.0998 C10-H17=1.1016 N11-Mo2=1.9348 N11-C10=1.4530 N11-C36=1.4414 H12-C8=1.1015 H13-C8=1.1040 H14-C7=1.0951 H15-C7=1.0992 H16-C10=1.0998 H17-C10=1.1016 H18-C9=1.0939 H19-C9=1.0980 H20-C4=1.0986 H21-C4=1.1035 H22-C5=1.0942 H23-C5=1.0983 C24-N1=1.4444 C24-C25=1.5461 C24-H60=1.0910 C24-H61=1.0994 C25-C24=1.5461 C25-C26=1.5099 C25-H62=1.0954 C25-H63=1.0951 C26-C25=1.5099 C26-N27=1.3329 C26-C35=1.4185 N27-C26=1.3329 N27-C28=1.3271 C28-N27=1.3271 C28-N29=1.3068 C28-H64=1.0872 N29-C28=1.3068 N29-C30=1.3589 C30-N29=1.3589 C30-C31=1.4021 C30-C35=1.4251 C31-C30=1.4021 C31-C32=1.3760 C31-H65=1.0788 C32-C31=1.3760 C32-C33=1.3955 C32-H66=1.0789 C33-C32=1.3955 C33-C34=1.3752 C33-H67=1.0793 C34-C33=1.3752 C34-C35=1.4076 C34-H68=1.0796 C35-C26=1.4185 C35-C30=1.4251 C35-C34=1.4076 C36-N11=1.4414 C36-C37=1.5495 C36-H69=1.0953 C36-H70=1.1001 C37-C36=1.5495 C37-C38=1.4960 C37-H71=1.0906 C37-H72=1.0886 C38-C37=1.4960 C38-N39=1.3315 C38-C47=1.4207 N39-C38=1.3315 N39-C40=1.3240 C40-N39=1.3240 C40-N41=1.3101 C40-H73=1.0871 N41-C40=1.3101 N41-C42=1.3592 C42-N41=1.3592 C42-C43=1.4037 C42-C47=1.4274 C43-C42=1.4037 C43-C44=1.3769 C43-H74=1.0793 C44-C43=1.3769 C44-C45=1.3957 C44-H75=1.0797 C45-C44=1.3957 C45-C46=1.3763 C45-H76=1.0802 C46-C45=1.3763 C46-C47=1.4116 C46-H77=1.0798 C47-C38=1.4207 C47-C42=1.4274 C47-C46=1.4116 C48-N3=1.4438 C48-C49=1.5465 C48-H78=1.0980 C48-H79=1.0971 C49-C48=1.5465 C49-C50=1.4915 C49-H80=1.0950 C49-H81=1.0906 C50-C49=1.4915 C50-N51=1.3362 C50-C59=1.4151 N51-C50=1.3362 N51-C52=1.3300 C52-N51=1.3300 C52-N53=1.3035 C52-H82=1.0851 N53-C52=1.3035 N53-C54=1.3600 C54-N53=1.3600 C54-C55=1.4016 C54-C59=1.4257 C55-C54=1.4016 C55-C56=1.3763 C55-H83=1.0784 C56-C55=1.3763 C56-C57=1.3958 C56-H84=1.0792 C57-C56=1.3958 C57-C58=1.3747 C57-H85=1.0794 C58-C57=1.3747 C58-C59=1.4073 C58-H86=1.0791 C59-C50=1.4151 C59-C54=1.4257 C59-C58=1.4073 H60-C24=1.0910 H61-C24=1.0994 H62-C25=1.0954 H63-C25=1.0951 H64-C28=1.0872 H65-C31=1.0788 H66-C32=1.0789 H67-C33=1.0793 H68-C34=1.0796 H69-C36=1.0953 H70-C36=1.1001 H71-C37=1.0906 H72-C37=1.0886 H73-C40=1.0871 H74-C43=1.0793 H75-C44=1.0797 H76-C45=1.0802 H77-C46=1.0798 H78-C48=1.0980 H79-C48=1.0971 H80-C49=1.0950 H81-C49=1.0906 H82-C52=1.0851 H83-C55=1.0784 H84-C56=1.0792 H85-C57=1.0794 H86-C58=1.0791 N87-Mo2=1.7303 N87-N88=1.3084 N88-N87=1.3084 N88-H89=1.0159 N88-H90=1.0425 H89-N88=1.0159 H90-N88=1.0425 C H Rav=1.0906 sigma=0.0086 Rmin=1.0784 Rmax=1.1040 39 C C Rav=1.4379 sigma=0.0602 Rmin=1.3747 Rmax=1.5495 30 N H Rav=1.0292 sigma=0.0133 Rmin=1.0159 Rmax=1.0425 2 N C Rav=1.3842 sigma=0.0627 Rmin=1.3035 Rmax=1.4697 21 N N Rav=1.3084 sigma=0.0000 Rmin=1.3084 Rmax=1.3084 1 Mo N Rav=1.9419 sigma=0.1394 Rmin=1.7303 Rmax=2.1705 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.63 C24-N1-Mo2=126.02 C24-N1-C8=113.02 N3-Mo2-N1=116.18 N6-Mo2-N1= 79.36 N6-Mo2-N3= 78.00 N11-Mo2-N1=126.98 N11-Mo2-N3=106.20 N11-Mo2-N6= 79.86 N87-Mo2-N1= 98.97 N87-Mo2-N3= 98.97 N87-Mo2-N6=175.29 N87-Mo2-N11=104.55 C4-N3-Mo2=121.87 C48-N3-Mo2=122.52 C48-N3-C4=114.02 C5-C4-N3=108.07 H20-C4-N3=111.10 H20-C4-C5=109.16 H21-C4-N3=110.39 H21-C4-C5=111.20 H21-C4-H20=106.94 N6-C5-C4=108.66 H22-C5-C4=108.40 H22-C5-N6=108.29 H23-C5-C4=111.52 H23-C5-N6=111.24 H23-C5-H22=108.65 C5-N6-Mo2=108.33 C7-N6-Mo2=106.79 C7-N6-C5=110.83 C9-N6-Mo2=109.25 C9-N6-C5=110.25 C9-N6-C7=111.27 C8-C7-N6=109.08 H14-C7-N6=108.04 H14-C7-C8=108.03 H15-C7-N6=111.35 H15-C7-C8=111.19 H15-C7-H14=109.05 C7-C8-N1=108.13 H12-C8-N1=110.34 H12-C8-C7=109.25 H13-C8-N1=111.01 H13-C8-C7=111.36 H13-C8-H12=106.75 C10-C9-N6=109.19 H18-C9-N6=108.13 H18-C9-C10=108.09 H19-C9-N6=111.17 H19-C9-C10=111.41 H19-C9-H18=108.74 N11-C10-C9=108.33 H16-C10-C9=109.15 H16-C10-N11=110.51 H17-C10-C9=110.47 H17-C10-N11=111.36 H17-C10-H16=107.01 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=283.26 N3-Mo2-N1-C24= 96.14 N6-Mo2-N1-C8=354.11 N6-Mo2-N1-C24=166.99 N11-Mo2-N1-C8= 62.65 N11-Mo2-N1-C24=235.53 N87-Mo2-N1-C8=178.58 N87-Mo2-N1-C24=351.46 C4-N3-Mo2-N1= 64.15 C4-N3-Mo2-N6=352.50 C4-N3-Mo2-N11=276.93 C4-N3-Mo2-N87=168.83 C48-N3-Mo2-N1=259.38 C48-N3-Mo2-N6=187.73 C48-N3-Mo2-N11=112.17 C48-N3-Mo2-N87= 4.06 C5-C4-N3-Mo2=346.68 C5-C4-N3-C48=152.65 H20-C4-N3-Mo2=226.95 H20-C4-N3-C48= 32.91 H21-C4-N3-Mo2=108.49 H21-C4-N3-C48=274.45 N6-C5-C4-N3= 35.99 N6-C5-C4-H20=156.94 N6-C5-C4-H21=274.69 H22-C5-C4-N3=278.52 H22-C5-C4-H20= 39.46 H22-C5-C4-H21=157.21 H23-C5-C4-N3=158.95 H23-C5-C4-H20=279.90 H23-C5-C4-H21= 37.65 C5-N6-Mo2-N1=267.56 C5-N6-Mo2-N3= 27.48 C5-N6-Mo2-N11=136.62 C5-N6-Mo2-N87=337.17 C7-N6-Mo2-N1= 26.99 C7-N6-Mo2-N3=146.91 C7-N6-Mo2-N11=256.04 C7-N6-Mo2-N87= 96.60 C9-N6-Mo2-N1=147.43 C9-N6-Mo2-N3=267.35 C9-N6-Mo2-N11= 16.49 C9-N6-Mo2-N87=217.04 Mo2-N6-C5-C4=318.39 Mo2-N6-C5-H22= 75.93 Mo2-N6-C5-H23=195.26 C7-N6-C5-C4=201.54 C7-N6-C5-H22=319.08 C7-N6-C5-H23= 78.41 C9-N6-C5-C4= 77.89 C9-N6-C5-H22=195.43 C9-N6-C5-H23=314.76 C8-C7-N6-Mo2=317.74 C8-C7-N6-C5= 75.54 C8-C7-N6-C9=198.60 H14-C7-N6-Mo2= 74.93 H14-C7-N6-C5=192.73 H14-C7-N6-C9=315.79 H15-C7-N6-Mo2=194.66 H15-C7-N6-C5=312.45 H15-C7-N6-C9= 75.51 C7-C8-N1-Mo2=344.21 C7-C8-N1-C24=170.46 H12-C8-N1-Mo2=224.78 H12-C8-N1-C24= 51.03 H13-C8-N1-Mo2=106.64 H13-C8-N1-C24=292.89 N1-C8-C7-N6= 38.52 N1-C8-C7-H14=281.32 N1-C8-C7-H15=161.70 H12-C8-C7-N6=158.64 H12-C8-C7-H14= 41.44 H12-C8-C7-H15=281.82 H13-C8-C7-N6=276.31 H13-C8-C7-H14=159.11 H13-C8-C7-H15= 39.48 C10-C9-N6-Mo2=325.28 C10-C9-N6-C5=206.34 C10-C9-N6-C7= 82.94 H18-C9-N6-Mo2= 82.66 H18-C9-N6-C5=323.71 H18-C9-N6-C7=200.32 H19-C9-N6-Mo2=201.96 H19-C9-N6-C5= 83.01 H19-C9-N6-C7=319.62 N11-C10-C9-N6= 39.78 N11-C10-C9-H18=282.38 N11-C10-C9-H19=162.96 H16-C10-C9-N6=160.17 H16-C10-C9-H18= 42.76 H16-C10-C9-H19=283.35 H17-C10-C9-N6=277.57 H17-C10-C9-H18=160.16 H17-C10-C9-H19= 40.74 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 243 : : # atomic orbitals 242 : : # shells 140 : : # electrons 251 : : 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 -137.3388782 -0.137339E+03 0.890E-05 0.04 0.0 T 2 -137.3388781 0.135259E-07 0.300E-04 0.04 35.1 T 3 -137.3388781 0.361723E-09 0.278E-04 0.04 38.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7348612 -19.9966 ... ... ... ... 120 2.0000 -0.4023321 -10.9480 121 2.0000 -0.3904453 -10.6246 122 2.0000 -0.3893885 -10.5958 123 2.0000 -0.3869441 -10.5293 124 2.0000 -0.3838099 -10.4440 125 2.0000 -0.3724309 -10.1344 126 0.6826 -0.3116851 -8.4814 (HOMO) 127 0.3134 -0.3102125 -8.4413 (LUMO) 128 0.0039 -0.3057033 -8.3186 129 -0.2854732 -7.7681 130 -0.2722479 -7.4082 131 -0.2710637 -7.3760 ... ... ... 242 1.7437369 47.4495 ------------------------------------------------------------- HL-Gap 0.0014726 Eh 0.0401 eV Fermi-level -0.3265077 Eh -8.8847 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.114%) Dispersion ... 0 min, 0.001 sec ( 1.549%) classical contributions ... 0 min, 0.000 sec ( 0.222%) integral evaluation ... 0 min, 0.009 sec ( 11.988%) iterations ... 0 min, 0.024 sec ( 32.645%) molecular gradient ... 0 min, 0.037 sec ( 50.455%) printout ... 0 min, 0.001 sec ( 0.997%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.356922128060 Eh :: :: total w/o Gsasa/hb -135.320766120036 Eh :: :: gradient norm 0.000465168510 Eh/a0 :: :: HOMO-LUMO gap 0.040071051439 eV :: ::.................................................:: :: SCC energy -137.338878140000 Eh :: :: -> isotropic ES 0.177646796426 Eh :: :: -> anisotropic ES 0.020126160961 Eh :: :: -> anisotropic XC 0.102575467631 Eh :: :: -> dispersion -0.155094023763 Eh :: :: -> Gsolv -0.095633588165 Eh :: :: -> Gelec -0.059477580140 Eh :: :: -> Gsasa -0.040679887896 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.972690802688 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00046 estimated CPU time 26.82 min estimated wall time 3.35 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.49 17.88 25.79 33.80 41.21 47.81 eigval : 51.35 62.29 69.08 69.53 76.87 81.51 eigval : 88.73 91.43 97.76 110.27 116.42 129.44 eigval : 138.11 152.34 155.67 163.46 168.28 173.26 eigval : 177.06 186.11 206.60 212.00 218.30 220.29 eigval : 227.72 235.18 252.17 259.27 265.31 279.07 eigval : 289.10 294.14 300.20 308.24 317.36 343.71 eigval : 359.63 362.41 368.51 379.30 387.06 395.73 eigval : 407.04 422.97 425.69 434.59 439.76 441.51 eigval : 441.85 444.60 451.63 469.49 477.88 480.89 eigval : 485.10 493.04 497.71 501.07 507.27 508.55 eigval : 513.96 520.46 530.93 536.51 538.62 562.75 eigval : 571.79 577.55 592.28 601.98 606.66 621.42 eigval : 631.25 636.76 669.68 722.87 724.55 734.91 eigval : 738.04 744.90 756.24 759.29 759.33 765.72 eigval : 792.81 803.19 805.41 806.12 811.99 849.82 eigval : 851.64 852.72 853.78 858.08 868.39 872.32 eigval : 887.83 890.66 892.31 894.99 895.42 898.19 eigval : 900.23 902.80 903.22 915.03 915.23 917.07 eigval : 921.29 929.46 953.02 962.41 970.59 991.76 eigval : 995.90 1002.85 1008.27 1009.91 1037.55 1040.26 eigval : 1047.86 1050.56 1058.17 1065.11 1073.49 1074.27 eigval : 1076.16 1077.32 1080.89 1083.87 1096.08 1106.99 eigval : 1120.81 1127.01 1137.68 1140.78 1144.18 1145.20 eigval : 1147.30 1170.07 1173.65 1178.36 1178.47 1180.83 eigval : 1183.74 1186.31 1189.86 1197.46 1205.93 1208.28 eigval : 1210.42 1211.84 1219.01 1225.26 1231.20 1233.57 eigval : 1236.07 1237.81 1242.44 1243.32 1245.88 1246.65 eigval : 1252.11 1254.45 1259.14 1269.47 1281.10 1298.84 eigval : 1302.52 1308.22 1311.15 1316.58 1318.51 1320.73 eigval : 1321.70 1327.32 1331.80 1337.43 1340.09 1343.61 eigval : 1345.42 1347.20 1352.99 1354.72 1356.42 1367.17 eigval : 1369.43 1372.08 1391.99 1417.82 1420.44 1423.08 eigval : 1425.85 1428.48 1437.58 1441.21 1443.23 1444.51 eigval : 1449.39 1454.21 1458.12 1459.10 1459.45 1461.44 eigval : 1482.96 1491.79 1492.99 1496.27 1499.36 1500.07 eigval : 1510.56 1522.02 1527.06 1541.94 1564.61 1571.59 eigval : 1576.66 2806.05 2807.66 2818.43 2834.55 2861.66 eigval : 2866.92 2875.69 2884.15 2891.31 2893.19 2897.15 eigval : 2905.61 2906.06 2909.42 2915.40 2931.14 2933.50 eigval : 2938.38 2949.09 2957.90 2964.35 2981.93 2985.18 eigval : 2985.33 2986.79 2997.82 3011.28 3012.05 3071.86 eigval : 3078.01 3080.59 3081.07 3088.58 3088.73 3089.41 eigval : 3097.26 3097.86 3098.36 3106.99 3109.30 3325.62 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7348608 -19.9966 ... ... ... ... 114 2.0000 -0.4233838 -11.5209 115 2.0000 -0.4216555 -11.4738 116 2.0000 -0.4206135 -11.4455 117 2.0000 -0.4180935 -11.3769 118 2.0000 -0.4148693 -11.2892 119 2.0000 -0.4084952 -11.1157 120 2.0000 -0.4023319 -10.9480 121 2.0000 -0.3904455 -10.6246 122 2.0000 -0.3893894 -10.5958 123 2.0000 -0.3869431 -10.5293 124 2.0000 -0.3838098 -10.4440 125 2.0000 -0.3724307 -10.1344 126 0.6830 -0.3116862 -8.4814 (HOMO) 127 0.3131 -0.3102105 -8.4413 (LUMO) 128 0.0040 -0.3057046 -8.3186 129 -0.2854726 -7.7681 130 -0.2722463 -7.4082 131 -0.2710648 -7.3760 132 -0.2701469 -7.3511 133 -0.2677225 -7.2851 134 -0.2353374 -6.4039 135 -0.2329488 -6.3389 136 -0.2277168 -6.1965 137 -0.2227265 -6.0607 ... ... ... 242 1.7437375 47.4495 ------------------------------------------------------------- HL-Gap 0.0014757 Eh 0.0402 eV Fermi-level -0.3265078 Eh -8.8847 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.281 27.243 7.752 2 42 Mo 5.091 0.529 362.231 39.145 3 7 N 2.677 -0.266 26.878 7.700 4 6 C 3.835 0.010 20.376 6.422 5 6 C 3.851 -0.014 20.798 6.487 6 7 N 3.552 -0.113 23.448 7.192 7 6 C 3.868 -0.015 20.793 6.484 8 6 C 3.855 0.015 20.287 6.406 9 6 C 3.839 -0.019 20.879 6.500 10 6 C 3.862 0.008 20.401 6.423 11 7 N 2.675 -0.267 26.914 7.705 12 1 H 0.923 0.049 2.337 2.391 13 1 H 0.923 0.043 2.411 2.428 14 1 H 0.924 0.082 1.964 2.191 15 1 H 0.923 0.076 2.026 2.226 16 1 H 0.923 0.063 2.161 2.299 17 1 H 0.923 0.048 2.341 2.393 18 1 H 0.924 0.083 1.944 2.181 19 1 H 0.923 0.077 2.010 2.217 20 1 H 0.923 0.054 2.271 2.357 21 1 H 0.923 0.054 2.275 2.359 22 1 H 0.924 0.074 2.046 2.237 23 1 H 0.923 0.077 2.013 2.219 24 6 C 3.812 -0.013 20.801 6.492 25 6 C 3.804 -0.082 22.056 6.686 26 6 C 2.955 0.100 25.784 8.329 27 7 N 1.835 -0.344 29.790 8.088 28 6 C 2.897 0.179 24.174 8.061 29 7 N 1.837 -0.347 29.877 8.100 30 6 C 2.991 0.124 25.279 8.247 31 6 C 2.919 -0.061 29.512 8.909 32 6 C 2.916 -0.036 28.897 8.815 33 6 C 2.915 -0.039 28.960 8.825 34 6 C 2.915 -0.065 29.608 8.923 35 6 C 2.974 -0.031 28.766 8.798 36 6 C 3.809 0.013 20.349 6.421 37 6 C 3.809 -0.088 22.168 6.702 38 6 C 2.962 0.118 25.395 8.266 39 7 N 1.839 -0.316 29.042 7.986 40 6 C 2.897 0.179 24.158 8.059 41 7 N 1.836 -0.352 30.002 8.117 42 6 C 2.987 0.115 25.454 8.276 43 6 C 2.919 -0.063 29.565 8.916 44 6 C 2.915 -0.038 28.947 8.823 45 6 C 2.914 -0.041 29.008 8.832 46 6 C 2.914 -0.056 29.384 8.889 47 6 C 2.972 -0.014 28.352 8.734 48 6 C 3.830 0.017 20.270 6.406 49 6 C 3.812 -0.101 22.410 6.738 50 6 C 2.953 0.100 25.782 8.328 51 7 N 1.842 -0.338 29.617 8.065 52 6 C 2.887 0.174 24.259 8.075 53 7 N 1.837 -0.320 29.155 8.002 54 6 C 2.986 0.106 25.659 8.309 55 6 C 2.919 -0.055 29.375 8.888 56 6 C 2.916 -0.031 28.762 8.795 57 6 C 2.915 -0.035 28.864 8.810 58 6 C 2.915 -0.053 29.317 8.879 59 6 C 2.974 -0.029 28.710 8.789 60 1 H 0.924 0.138 1.475 1.899 61 1 H 0.923 0.019 2.742 2.590 62 1 H 0.924 0.047 2.360 2.402 63 1 H 0.924 0.052 2.301 2.372 64 1 H 0.925 -0.008 3.195 2.795 65 1 H 0.926 0.038 2.475 2.460 66 1 H 0.926 0.049 2.335 2.390 67 1 H 0.926 0.052 2.298 2.371 68 1 H 0.926 0.030 2.585 2.514 69 1 H 0.924 0.059 2.206 2.323 70 1 H 0.923 0.054 2.274 2.358 71 1 H 0.924 0.071 2.079 2.255 72 1 H 0.925 0.060 2.193 2.316 73 1 H 0.925 -0.001 3.074 2.742 74 1 H 0.926 0.037 2.488 2.467 75 1 H 0.926 0.050 2.319 2.382 76 1 H 0.926 0.055 2.257 2.349 77 1 H 0.926 0.043 2.408 2.427 78 1 H 0.923 0.043 2.408 2.427 79 1 H 0.924 0.053 2.281 2.362 80 1 H 0.924 0.119 1.619 1.990 81 1 H 0.924 0.035 2.510 2.478 82 1 H 0.925 0.002 3.024 2.719 83 1 H 0.926 0.052 2.293 2.368 84 1 H 0.926 0.058 2.218 2.329 85 1 H 0.926 0.055 2.254 2.348 86 1 H 0.926 0.031 2.566 2.505 87 7 N 1.837 -0.200 26.175 7.582 88 7 N 2.731 -0.328 28.441 7.921 89 1 H 0.860 0.280 0.775 1.379 90 1 H 0.860 0.306 0.697 1.307 Mol. C6AA /au·bohr⁶ : 104659.575163 Mol. C8AA /au·bohr⁸ : 2827349.041961 Mol. α(0) /au : 513.216036 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 3.331 -- 2 Mo 1.066 24 C 1.008 8 C 0.998 2 42 Mo 7.148 -- 87 N 2.047 11 N 1.089 3 N 1.066 1 N 1.066 6 N 0.396 88 N 0.309 3 7 N 3.321 -- 2 Mo 1.066 48 C 1.009 4 C 0.998 4 6 C 3.985 -- 3 N 0.998 5 C 0.988 20 H 0.959 21 H 0.949 5 6 C 3.969 -- 4 C 0.988 6 N 0.970 23 H 0.963 22 H 0.949 6 7 N 3.453 -- 7 C 0.971 5 C 0.970 9 C 0.966 2 Mo 0.396 7 6 C 3.970 -- 8 C 0.987 6 N 0.971 15 H 0.962 14 H 0.943 8 6 C 3.989 -- 1 N 0.998 7 C 0.987 12 H 0.954 13 H 0.948 9 6 C 3.965 -- 10 C 0.989 6 N 0.966 19 H 0.963 18 H 0.951 10 6 C 3.983 -- 11 N 0.997 9 C 0.989 16 H 0.957 17 H 0.942 11 7 N 3.347 -- 2 Mo 1.089 36 C 1.015 10 C 0.997 12 1 H 0.996 -- 8 C 0.954 13 1 H 0.997 -- 8 C 0.948 14 1 H 0.993 -- 7 C 0.943 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.957 17 1 H 0.997 -- 10 C 0.942 18 1 H 0.992 -- 9 C 0.951 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.959 21 1 H 0.996 -- 4 C 0.949 22 1 H 0.994 -- 5 C 0.949 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.972 -- 1 N 1.008 25 C 0.975 61 H 0.961 60 H 0.912 25 6 C 3.993 -- 26 C 1.006 24 C 0.975 63 H 0.957 62 H 0.947 26 6 C 3.830 -- 27 N 1.388 35 C 1.253 25 C 1.006 27 7 N 3.003 -- 26 C 1.388 28 C 1.362 28 6 C 3.945 -- 29 N 1.487 27 N 1.362 64 H 0.956 29 7 N 2.950 -- 28 C 1.487 30 C 1.242 30 6 C 3.965 -- 31 C 1.304 29 N 1.242 35 C 1.233 31 6 C 3.940 -- 32 C 1.492 30 C 1.304 65 H 0.969 32 6 C 3.953 -- 31 C 1.492 33 C 1.360 66 H 0.969 33 6 C 3.972 -- 34 C 1.504 32 C 1.360 67 H 0.969 34 6 C 3.926 -- 33 C 1.504 35 C 1.288 68 H 0.966 35 6 C 3.988 -- 34 C 1.288 26 C 1.253 30 C 1.233 36 6 C 3.976 -- 11 N 1.015 70 H 0.956 37 C 0.951 69 H 0.941 37 6 C 3.990 -- 38 C 1.016 72 H 0.965 71 H 0.964 36 C 0.951 38 6 C 3.830 -- 39 N 1.393 47 C 1.233 37 C 1.016 39 7 N 2.999 -- 38 C 1.393 40 C 1.373 40 6 C 3.944 -- 41 N 1.474 39 N 1.373 73 H 0.955 41 7 N 2.942 -- 40 C 1.474 42 C 1.244 42 6 C 3.963 -- 43 C 1.300 41 N 1.244 47 C 1.220 43 6 C 3.927 -- 44 C 1.487 42 C 1.300 74 H 0.968 44 6 C 3.939 -- 43 C 1.487 45 C 1.360 75 H 0.969 45 6 C 3.968 -- 46 C 1.498 44 C 1.360 76 H 0.968 46 6 C 3.907 -- 45 C 1.498 47 C 1.267 77 H 0.951 47 6 C 3.988 -- 46 C 1.267 38 C 1.233 42 C 1.220 48 6 C 3.979 -- 3 N 1.009 78 H 0.966 49 C 0.953 79 H 0.942 49 6 C 3.990 -- 50 C 1.022 81 H 0.967 48 C 0.953 80 H 0.904 50 6 C 3.852 -- 51 N 1.376 59 C 1.259 49 C 1.022 51 7 N 3.076 -- 50 C 1.376 52 C 1.350 52 6 C 3.955 -- 53 N 1.505 51 N 1.350 82 H 0.957 53 7 N 2.967 -- 52 C 1.505 54 C 1.241 54 6 C 3.962 -- 55 C 1.308 53 N 1.241 59 C 1.228 55 6 C 3.942 -- 56 C 1.492 54 C 1.308 83 H 0.967 56 6 C 3.946 -- 55 C 1.492 57 C 1.360 84 H 0.969 57 6 C 3.968 -- 58 C 1.506 56 C 1.360 85 H 0.969 58 6 C 3.930 -- 57 C 1.506 59 C 1.288 86 H 0.965 59 6 C 3.986 -- 58 C 1.288 50 C 1.259 54 C 1.228 60 1 H 0.980 -- 24 C 0.912 61 1 H 0.999 -- 24 C 0.961 62 1 H 0.994 -- 25 C 0.947 63 1 H 0.989 -- 25 C 0.957 64 1 H 0.999 -- 28 C 0.956 65 1 H 0.998 -- 31 C 0.969 66 1 H 0.997 -- 32 C 0.969 67 1 H 0.997 -- 33 C 0.969 68 1 H 0.999 -- 34 C 0.966 69 1 H 0.995 -- 36 C 0.941 70 1 H 0.995 -- 36 C 0.956 71 1 H 0.991 -- 37 C 0.964 72 1 H 0.995 -- 37 C 0.965 73 1 H 0.999 -- 40 C 0.955 74 1 H 0.998 -- 43 C 0.968 75 1 H 0.997 -- 44 C 0.969 76 1 H 0.996 -- 45 C 0.968 77 1 H 0.998 -- 46 C 0.951 78 1 H 0.997 -- 48 C 0.966 79 1 H 0.996 -- 48 C 0.942 80 1 H 0.981 -- 49 C 0.904 81 1 H 0.997 -- 49 C 0.967 82 1 H 0.999 -- 52 C 0.957 83 1 H 0.997 -- 55 C 0.967 84 1 H 0.996 -- 56 C 0.969 85 1 H 0.996 -- 57 C 0.969 86 1 H 0.999 -- 58 C 0.965 87 7 N 3.457 -- 2 Mo 2.047 88 N 1.226 88 7 N 3.240 -- 87 N 1.226 89 H 0.846 90 H 0.768 2 Mo 0.309 89 1 H 0.920 -- 88 N 0.846 90 1 H 0.905 -- 88 N 0.768 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.922 -0.151 7.289 full: 4.570 -0.853 7.905 23.309 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -125.412 25.588 -12.788 -49.301 43.224 138.200 q+dip: -138.623 40.570 -16.755 -48.920 38.041 155.377 full: -140.410 39.389 -16.302 -53.477 39.837 156.712 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 737.7522902 center of mass at/Å : -4.9514930 1.7774174 3.6592296 moments of inertia/u·Å² : 0.4214595E+04 0.1017147E+05 0.1122459E+05 rotational constants/cm⁻¹ : 0.3999822E-02 0.1657345E-02 0.1501848E-02 * 92 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9306821 2 42 Mo 3 7 N 1.9429146 (max) 3 7 N 4 6 C 1.4498578 4 6 C 5 6 C 1.5303039 5 6 C 6 7 N 1.4680468 6 7 N 7 6 C 1.4667025 1 7 N 8 6 C 1.4514921 7 6 C 8 6 C 1.5302602 6 7 N 9 6 C 1.4696886 9 6 C 10 6 C 1.5274953 2 42 Mo 11 7 N 1.9347953 10 6 C 11 7 N 1.4530387 8 6 C 12 1 H 1.1014843 8 6 C 13 1 H 1.1040391 7 6 C 14 1 H 1.0951090 7 6 C 15 1 H 1.0992441 10 6 C 16 1 H 1.0998284 10 6 C 17 1 H 1.1015761 9 6 C 18 1 H 1.0938723 9 6 C 19 1 H 1.0979876 4 6 C 20 1 H 1.0986450 4 6 C 21 1 H 1.1035001 5 6 C 22 1 H 1.0941661 5 6 C 23 1 H 1.0983072 1 7 N 24 6 C 1.4443685 26 6 C 27 7 N 1.3328545 27 7 N 28 6 C 1.3271233 28 6 C 29 7 N 1.3067810 29 7 N 30 6 C 1.3588683 30 6 C 31 6 C 1.4021257 31 6 C 32 6 C 1.3759609 32 6 C 33 6 C 1.3955465 33 6 C 34 6 C 1.3751736 26 6 C 35 6 C 1.4184937 30 6 C 35 6 C 1.4251385 34 6 C 35 6 C 1.4075923 11 7 N 36 6 C 1.4413914 38 6 C 39 7 N 1.3315013 39 7 N 40 6 C 1.3240468 40 6 C 41 7 N 1.3100723 41 7 N 42 6 C 1.3592213 42 6 C 43 6 C 1.4037235 43 6 C 44 6 C 1.3769456 44 6 C 45 6 C 1.3957090 45 6 C 46 6 C 1.3762798 38 6 C 47 6 C 1.4207188 42 6 C 47 6 C 1.4274477 46 6 C 47 6 C 1.4116350 3 7 N 48 6 C 1.4438459 48 6 C 49 6 C 1.5464958 50 6 C 51 7 N 1.3362030 51 7 N 52 6 C 1.3299582 52 6 C 53 7 N 1.3034526 53 7 N 54 6 C 1.3599608 54 6 C 55 6 C 1.4016349 55 6 C 56 6 C 1.3763090 56 6 C 57 6 C 1.3958218 57 6 C 58 6 C 1.3747073 50 6 C 59 6 C 1.4151354 54 6 C 59 6 C 1.4256580 58 6 C 59 6 C 1.4072574 24 6 C 60 1 H 1.0910238 24 6 C 61 1 H 1.0994169 25 6 C 62 1 H 1.0953964 25 6 C 63 1 H 1.0950771 28 6 C 64 1 H 1.0872360 31 6 C 65 1 H 1.0787745 32 6 C 66 1 H 1.0788983 33 6 C 67 1 H 1.0793417 34 6 C 68 1 H 1.0796279 36 6 C 69 1 H 1.0953219 36 6 C 70 1 H 1.1001200 37 6 C 71 1 H 1.0905518 37 6 C 72 1 H 1.0885518 40 6 C 73 1 H 1.0870872 43 6 C 74 1 H 1.0793422 44 6 C 75 1 H 1.0797270 45 6 C 76 1 H 1.0802202 46 6 C 77 1 H 1.0797649 48 6 C 78 1 H 1.0979571 48 6 C 79 1 H 1.0971108 49 6 C 80 1 H 1.0950075 49 6 C 81 1 H 1.0905791 52 6 C 82 1 H 1.0850680 55 6 C 83 1 H 1.0783659 56 6 C 84 1 H 1.0791887 57 6 C 85 1 H 1.0794093 58 6 C 86 1 H 1.0791020 2 42 Mo 87 7 N 1.7303458 87 7 N 88 7 N 1.3083865 88 7 N 89 1 H 1.0159381 (min) 88 7 N 90 1 H 1.0425087 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0906417 1.1040391 1.0783659 6 C 6 C 25 1.4217428 1.5464958 1.3747073 1 H 7 N 2 1.0292234 1.0425087 1.0159381 6 C 7 N 21 1.3842131 1.4696886 1.3034526 7 N 7 N 1 1.3083865 1.3083865 1.3083865 7 N 42 Mo 4 1.8846844 1.9429146 1.7303458 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.49 17.88 25.79 33.80 41.21 47.81 eigval : 51.35 62.29 69.08 69.53 76.87 81.51 eigval : 88.73 91.43 97.76 110.27 116.42 129.44 eigval : 138.11 152.34 155.67 163.46 168.28 173.26 eigval : 177.06 186.11 206.60 212.00 218.30 220.29 eigval : 227.72 235.18 252.17 259.27 265.31 279.07 eigval : 289.10 294.14 300.20 308.24 317.36 343.71 eigval : 359.63 362.41 368.51 379.30 387.06 395.73 eigval : 407.04 422.97 425.69 434.59 439.76 441.51 eigval : 441.85 444.60 451.63 469.49 477.88 480.89 eigval : 485.10 493.04 497.71 501.07 507.27 508.55 eigval : 513.96 520.46 530.93 536.51 538.62 562.75 eigval : 571.79 577.55 592.28 601.98 606.66 621.42 eigval : 631.25 636.76 669.68 722.87 724.55 734.91 eigval : 738.04 744.90 756.24 759.29 759.33 765.72 eigval : 792.81 803.19 805.41 806.12 811.99 849.82 eigval : 851.64 852.72 853.78 858.08 868.39 872.32 eigval : 887.83 890.66 892.31 894.99 895.42 898.19 eigval : 900.23 902.80 903.22 915.03 915.23 917.07 eigval : 921.29 929.46 953.02 962.41 970.59 991.76 eigval : 995.90 1002.85 1008.27 1009.91 1037.55 1040.26 eigval : 1047.86 1050.56 1058.17 1065.11 1073.49 1074.27 eigval : 1076.16 1077.32 1080.89 1083.87 1096.08 1106.99 eigval : 1120.81 1127.01 1137.68 1140.78 1144.18 1145.20 eigval : 1147.30 1170.07 1173.65 1178.36 1178.47 1180.83 eigval : 1183.74 1186.31 1189.86 1197.46 1205.93 1208.28 eigval : 1210.42 1211.84 1219.01 1225.26 1231.20 1233.57 eigval : 1236.07 1237.81 1242.44 1243.32 1245.88 1246.65 eigval : 1252.11 1254.45 1259.14 1269.47 1281.10 1298.84 eigval : 1302.52 1308.22 1311.15 1316.58 1318.51 1320.73 eigval : 1321.70 1327.32 1331.80 1337.43 1340.09 1343.61 eigval : 1345.42 1347.20 1352.99 1354.72 1356.42 1367.17 eigval : 1369.43 1372.08 1391.99 1417.82 1420.44 1423.08 eigval : 1425.85 1428.48 1437.58 1441.21 1443.23 1444.51 eigval : 1449.39 1454.21 1458.12 1459.10 1459.45 1461.44 eigval : 1482.96 1491.79 1492.99 1496.27 1499.36 1500.07 eigval : 1510.56 1522.02 1527.06 1541.94 1564.61 1571.59 eigval : 1576.66 2806.05 2807.66 2818.43 2834.55 2861.66 eigval : 2866.92 2875.69 2884.15 2891.31 2893.19 2897.15 eigval : 2905.61 2906.06 2909.42 2915.40 2931.14 2933.50 eigval : 2938.38 2949.09 2957.90 2964.35 2981.93 2985.18 eigval : 2985.33 2986.79 2997.82 3011.28 3012.05 3071.86 eigval : 3078.01 3080.59 3081.07 3088.58 3088.73 3089.41 eigval : 3097.26 3097.86 3098.36 3106.99 3109.30 3325.62 reduced masses (amu) 1: 18.58 2: 13.68 3: 20.84 4: 21.37 5: 15.11 6: 19.84 7: 16.04 8: 13.67 9: 12.96 10: 16.02 11: 16.34 12: 11.97 13: 12.90 14: 13.26 15: 13.33 16: 12.23 17: 13.74 18: 15.18 19: 13.84 20: 18.20 21: 12.65 22: 16.28 23: 14.78 24: 18.57 25: 13.20 26: 14.09 27: 13.87 28: 13.58 29: 12.99 30: 11.55 31: 11.80 32: 15.76 33: 9.66 34: 18.38 35: 14.98 36: 11.77 37: 11.00 38: 12.30 39: 16.05 40: 16.90 41: 15.26 42: 12.34 43: 12.40 44: 11.30 45: 10.41 46: 14.41 47: 24.20 48: 7.89 49: 10.13 50: 9.90 51: 13.30 52: 12.32 53: 10.38 54: 10.38 55: 10.33 56: 10.97 57: 9.80 58: 17.48 59: 10.29 60: 10.43 61: 10.18 62: 10.81 63: 10.24 64: 10.90 65: 12.68 66: 12.30 67: 14.28 68: 12.08 69: 12.55 70: 12.31 71: 12.19 72: 11.76 73: 12.02 74: 15.01 75: 17.07 76: 11.33 77: 11.55 78: 10.02 79: 10.83 80: 10.55 81: 10.55 82: 10.59 83: 10.49 84: 10.40 85: 10.73 86: 11.06 87: 34.95 88: 10.60 89: 10.36 90: 11.31 91: 11.33 92: 10.85 93: 5.82 94: 4.42 95: 4.94 96: 8.76 97: 6.02 98: 11.30 99: 11.30 100: 10.11 101: 4.60 102: 3.91 103: 3.82 104: 5.38 105: 3.63 106: 5.26 107: 8.35 108: 8.72 109: 6.19 110: 6.36 111: 5.63 112: 3.97 113: 6.62 114: 7.56 115: 4.18 116: 7.30 117: 5.98 118: 3.29 119: 3.23 120: 3.36 121: 4.72 122: 8.57 123: 8.98 124: 7.96 125: 8.41 126: 10.01 127: 10.31 128: 8.02 129: 7.26 130: 7.27 131: 7.92 132: 8.31 133: 8.73 134: 8.46 135: 6.99 136: 7.72 137: 7.95 138: 7.47 139: 6.35 140: 7.80 141: 9.26 142: 7.92 143: 8.33 144: 7.79 145: 6.83 146: 7.33 147: 7.36 148: 6.25 149: 5.45 150: 5.45 151: 5.75 152: 5.44 153: 3.03 154: 2.98 155: 3.87 156: 4.55 157: 4.41 158: 3.30 159: 7.20 160: 4.76 161: 7.11 162: 8.32 163: 7.67 164: 8.38 165: 5.13 166: 4.72 167: 5.00 168: 4.79 169: 4.75 170: 4.64 171: 4.77 172: 4.58 173: 4.41 174: 5.17 175: 3.96 176: 5.63 177: 5.63 178: 6.63 179: 4.86 180: 9.76 181: 4.68 182: 6.29 183: 4.20 184: 8.79 185: 8.62 186: 7.07 187: 4.44 188: 6.28 189: 6.26 190: 5.66 191: 6.30 192: 8.74 193: 5.83 194: 4.12 195: 8.74 196: 8.81 197: 9.29 198: 10.62 199: 10.40 200: 11.30 201: 3.45 202: 9.36 203: 8.01 204: 9.34 205: 8.65 206: 9.80 207: 6.65 208: 5.31 209: 2.89 210: 4.67 211: 2.97 212: 2.23 213: 3.25 214: 3.72 215: 2.15 216: 2.32 217: 2.02 218: 2.80 219: 10.02 220: 3.11 221: 10.13 222: 11.01 223: 12.36 224: 11.41 225: 11.39 226: 11.68 227: 11.46 228: 11.47 229: 11.55 230: 1.85 231: 1.86 232: 1.82 233: 1.86 234: 1.72 235: 1.55 236: 1.70 237: 1.55 238: 1.77 239: 1.74 240: 1.81 241: 1.52 242: 1.69 243: 1.74 244: 1.97 245: 1.71 246: 1.49 247: 1.66 248: 1.72 249: 1.71 250: 1.73 251: 1.75 252: 1.78 253: 1.76 254: 1.76 255: 1.76 256: 1.76 257: 1.73 258: 1.76 259: 1.77 260: 1.80 261: 1.77 262: 1.84 263: 1.81 264: 1.80 265: 1.84 266: 1.88 267: 1.88 268: 1.90 269: 1.88 270: 1.80 IR intensities (km·mol⁻¹) 1: 5.06 2: 18.65 3: 4.74 4: 10.88 5: 10.32 6: 13.18 7: 21.86 8: 3.72 9: 21.00 10: 18.33 11: 10.05 12: 7.21 13: 52.82 14: 0.71 15: 8.88 16: 5.09 17: 13.12 18: 8.28 19: 9.06 20: 1.32 21: 0.70 22: 3.62 23: 16.22 24: 16.05 25: 4.95 26: 11.28 27: 1.59 28: 10.41 29: 3.87 30: 20.07 31: 37.75 32: 2.86 33: 26.08 34: 6.52 35: 5.76 36: 29.72 37: 3.14 38: 11.73 39: 23.96 40: 5.23 41: 21.50 42: 24.79 43: 16.74 44: 32.47 45: 25.24 46: 33.73 47: 49.10 48:275.25 49: 21.74 50: 22.76 51:145.46 52: 87.97 53:113.31 54: 38.99 55: 3.76 56: 26.22 57: 10.82 58: 44.99 59: 21.71 60: 33.71 61: 5.43 62: 54.59 63: 45.88 64: 20.31 65: 74.83 66: 18.28 67: 15.39 68: 18.08 69: 8.52 70: 30.57 71: 27.36 72: 4.17 73: 13.29 74: 1.30 75: 89.84 76: 11.08 77: 18.82 78:104.98 79: 30.03 80: 20.94 81: 13.30 82: 30.52 83: 7.51 84: 27.93 85:125.24 86: 7.34 87: 75.63 88:111.98 89: 5.79 90: 7.62 91: 22.25 92: 30.80 93: 59.11 94: 83.27 95: 28.33 96: 57.02 97: 62.38 98: 15.93 99: 5.05 100: 22.20 101: 16.52 102: 13.77 103: 46.66 104:151.86 105: 15.81 106: 2.03 107: 46.24 108: 44.20 109: 26.14 110: 89.59 111: 30.29 112: 5.38 113:240.06 114: 32.97 115: 1.78 116:101.86 117: 70.39 118: 11.20 119: 19.29 120: 2.86 121:289.90 122:131.61 123: 55.09 124: 9.27 125:100.80 126: 16.31 127: 21.98 128: 0.92 129: 4.17 130: 77.71 131: 57.81 132: 43.26 133: 39.79 134: 53.50 135: 46.11 136: 33.62 137: 6.80 138: 0.87 139: 1.65 140: 51.97 141:202.73 142: 69.53 143: 7.73 144: 53.12 145: 58.98 146: 6.40 147:137.26 148: 89.31 149: 33.71 150: 74.59 151: 30.30 152:153.42 153: 16.31 154: 12.26 155:149.22 156: 35.59 157: 26.25 158: 71.75 159: 29.03 160:386.72 161: 68.33 162: 2.22 163: 58.93 164: 34.40 165: 25.92 166:209.40 167: 11.47 168:271.86 169: 1.72 170: 78.30 171: 37.41 172:253.80 173:168.76 174:236.13 175:160.27 176: 90.18 177: 28.66 178:155.58 179:707.01 180:542.04 181:351.99 182:943.61 183: 18.08 184:191.98 185:652.62 186:732.74 187: 40.36 188:****** 189:975.73 190:223.47 191:116.01 192: 6.31 193: 14.33 194: 7.66 195:134.96 196: 41.99 197: 2.18 198:212.57 199: 30.96 200: 74.11 201:267.20 202: 72.47 203:333.70 204:108.66 205:321.75 206:****** 207:116.09 208:105.64 209: 40.43 210: 26.03 211: 14.74 212: 17.29 213: 46.34 214: 78.90 215: 36.03 216: 21.89 217: 66.32 218: 89.48 219:737.28 220: 82.56 221: 72.09 222:797.39 223:153.44 224:****** 225:355.97 226:416.46 227:507.04 228: 74.90 229:369.89 230:****** 231:118.64 232:230.92 233:156.06 234: 83.16 235:474.05 236:513.34 237:772.01 238: 11.16 239:116.39 240:171.86 241: 81.33 242: 54.94 243:168.05 244:151.38 245:146.83 246:130.91 247: 25.17 248: 33.98 249: 11.18 250: 32.30 251:270.14 252:551.23 253:313.04 254:229.90 255:601.85 256:601.77 257:368.96 258:270.20 259:100.87 260: 72.30 261: 51.24 262: 77.06 263: 8.64 264: 32.38 265: 26.63 266:146.99 267:313.24 268: 62.57 269: 16.21 270: 90.91 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 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 264 : : # imaginary freq. 0 : : 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 10.49 -2.36039 ( 0.19%) -1.51923 ( 99.81%) -1.52085 2 17.88 -2.04443 ( 1.61%) -1.36121 ( 98.39%) -1.37219 3 25.79 -1.82755 ( 6.61%) -1.25268 ( 93.39%) -1.29067 4 33.80 -1.66760 ( 17.27%) -1.17257 ( 82.73%) -1.25805 5 41.21 -1.55035 ( 31.58%) -1.11379 ( 68.42%) -1.25166 6 47.81 -1.46275 ( 45.53%) -1.06982 ( 54.47%) -1.24871 7 51.35 -1.42056 ( 52.67%) -1.04863 ( 47.33%) -1.24452 8 62.29 -1.30686 ( 70.67%) -0.99142 ( 29.33%) -1.21433 9 69.08 -1.24605 ( 78.47%) -0.96077 ( 21.53%) -1.18463 10 69.53 -1.24231 ( 78.90%) -0.95888 ( 21.10%) -1.18249 11 76.87 -1.18346 ( 84.81%) -0.92915 ( 15.19%) -1.14484 12 81.51 -1.14914 ( 87.60%) -0.91178 ( 12.40%) -1.11970 13 88.73 -1.09955 ( 90.84%) -0.88664 ( 9.16%) -1.08005 14 91.43 -1.08204 ( 91.79%) -0.87774 ( 8.21%) -1.06527 15 97.76 -1.04308 ( 93.60%) -0.85792 ( 6.40%) -1.03122 16 110.27 -0.97322 ( 95.94%) -0.82225 ( 4.06%) -0.96710 17 116.42 -0.94182 ( 96.71%) -0.80616 ( 3.29%) -0.93736 18 129.44 -0.88082 ( 97.82%) -0.77475 ( 2.18%) -0.87851 19 138.11 -0.84371 ( 98.31%) -0.75555 ( 1.69%) -0.84222 20 152.34 -0.78795 ( 98.85%) -0.72651 ( 1.15%) -0.78724 21 155.67 -0.77572 ( 98.95%) -0.72011 ( 1.05%) -0.77514 22 163.46 -0.74817 ( 99.13%) -0.70564 ( 0.87%) -0.74780 23 168.28 -0.73185 ( 99.23%) -0.69703 ( 0.77%) -0.73158 24 173.26 -0.71552 ( 99.31%) -0.68839 ( 0.69%) -0.71533 25 177.06 -0.70340 ( 99.37%) -0.68197 ( 0.63%) -0.70327 26 186.11 -0.67569 ( 99.48%) -0.66720 ( 0.52%) -0.67564 27 206.60 -0.61821 ( 99.66%) -0.63625 ( 0.34%) -0.61827 28 212.00 -0.60418 ( 99.69%) -0.62861 ( 0.31%) -0.60425 29 218.30 -0.58830 ( 99.73%) -0.61994 ( 0.27%) -0.58839 30 220.29 -0.58339 ( 99.74%) -0.61724 ( 0.26%) -0.58348 31 227.72 -0.56555 ( 99.77%) -0.60742 ( 0.23%) -0.56565 32 235.18 -0.54831 ( 99.80%) -0.59787 ( 0.20%) -0.54841 33 252.17 -0.51143 ( 99.85%) -0.57720 ( 0.15%) -0.51153 34 259.27 -0.49692 ( 99.86%) -0.56898 ( 0.14%) -0.49702 35 265.31 -0.48495 ( 99.87%) -0.56215 ( 0.13%) -0.48505 36 279.07 -0.45895 ( 99.90%) -0.54717 ( 0.10%) -0.45905 37 289.10 -0.44102 ( 99.91%) -0.53671 ( 0.09%) -0.44111 38 294.14 -0.43233 ( 99.92%) -0.53160 ( 0.08%) -0.43241 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.948E+18 25182.034 161.234 155.010 ROT 0.530E+08 888.752 2.981 38.326 INT 0.502E+26 26070.786 164.215 193.335 TR 0.194E+29 1481.254 4.968 45.654 TOT 27552.0400 169.1832 238.9893 999.9311 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.439070E-01 0.757873E+00 0.113552E+00 0.644321E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.712601129085 Eh :: ::.................................................:: :: total energy -135.356922141503 Eh :: :: zero point energy 0.713965556926 Eh :: :: G(RRHO) w/o ZPVE -0.069644544509 Eh :: :: G(RRHO) contrib. 0.644321012417 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.356922141503 Eh | | TOTAL ENTHALPY -134.599049613961 Eh | | TOTAL FREE ENERGY -134.712601129085 Eh | | GRADIENT NORM 0.000458842178 Eh/α | | HOMO-LUMO GAP 0.040156544684 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:53.749 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.951 sec * cpu-time: 0 d, 0 h, 3 min, 55.157 sec * ratio c/w: 7.851 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.081 sec * cpu-time: 0 d, 0 h, 0 min, 0.614 sec * ratio c/w: 7.622 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.079 sec * cpu-time: 0 d, 0 h, 0 min, 48.593 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.660 sec * cpu-time: 0 d, 0 h, 3 min, 5.030 sec * ratio c/w: 7.821 speedup