----------------------------------------------------------- | ===================== | | 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 12:32:53.308 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111 # atoms in fragment 1/2: 107 3 fragment masses (1/2) : 754.23 3.02 CMA distance (Bohr) : 4.890 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 262 : : # shells 158 : : # electrons 257 : : 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 -138.0354160 -0.138035E+03 0.539E+00 2.27 0.0 T 2 -135.4908279 0.254459E+01 0.685E+00 0.02 1.0 T 3 -139.8418321 -0.435100E+01 0.277E+00 2.21 1.0 T 4 -139.8812492 -0.394171E-01 0.235E+00 2.42 1.0 T 5 -139.9117995 -0.305503E-01 0.214E+00 2.29 1.0 T 6 -139.9310372 -0.192377E-01 0.127E+00 2.20 1.0 T 7 -139.9268714 0.416577E-02 0.216E+00 2.22 1.0 T 8 -139.9401570 -0.132856E-01 0.529E-01 2.25 1.0 T 9 -139.9433077 -0.315075E-02 0.416E-01 2.27 1.0 T 10 -139.9448981 -0.159036E-02 0.176E-01 2.25 1.0 T 11 -139.9454772 -0.579112E-03 0.886E-02 2.26 1.0 T 12 -139.9456742 -0.196974E-03 0.672E-02 2.26 1.0 T 13 -139.9457250 -0.508069E-04 0.421E-02 2.26 1.0 T 14 -139.9457580 -0.329678E-04 0.256E-02 2.26 1.0 T 15 -139.9457760 -0.179940E-04 0.196E-02 2.26 1.0 T 16 -139.9457868 -0.108580E-04 0.787E-03 2.26 1.2 T 17 -139.9457875 -0.726846E-06 0.749E-03 2.26 1.3 T 18 -139.9457896 -0.202798E-05 0.317E-03 2.26 3.0 T 19 -139.9457896 -0.483940E-07 0.126E-03 2.26 7.6 T 20 -139.9457897 -0.596873E-07 0.606E-04 2.26 15.7 T 21 -139.9457897 -0.101822E-07 0.639E-04 2.26 14.9 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0527592 -28.6470 ... ... ... ... 123 2.0000 -0.3669502 -9.9852 124 2.0000 -0.3663391 -9.9686 125 2.0000 -0.3180237 -8.6539 126 2.0000 -0.3141972 -8.5497 127 2.0000 -0.2992413 -8.1428 128 1.7100 -0.2618189 -7.1245 129 1.2900 -0.2601178 -7.0782 (HOMO) 130 -0.1770868 -4.8188 (LUMO) 131 -0.1674640 -4.5569 132 -0.1655448 -4.5047 133 -0.1636889 -4.4542 134 -0.1525167 -4.1502 ... ... ... 262 2.0691597 56.3047 ------------------------------------------------------------- HL-Gap 0.0830310 Eh 2.2594 eV Fermi-level -0.2397853 Eh -6.5249 eV SCC (total) 0 d, 0 h, 0 min, 0.353 sec SCC setup ... 0 min, 0.004 sec ( 1.188%) Dispersion ... 0 min, 0.004 sec ( 1.067%) classical contributions ... 0 min, 0.000 sec ( 0.112%) integral evaluation ... 0 min, 0.013 sec ( 3.608%) iterations ... 0 min, 0.272 sec ( 77.014%) molecular gradient ... 0 min, 0.059 sec ( 16.573%) printout ... 0 min, 0.001 sec ( 0.422%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.387208671594 Eh :: :: total w/o Gsasa/hb -138.350177794144 Eh :: :: gradient norm 0.079461430662 Eh/a0 :: :: HOMO-LUMO gap 2.259388113502 eV :: ::.................................................:: :: SCC energy -139.945789692713 Eh :: :: -> isotropic ES 0.077799209065 Eh :: :: -> anisotropic ES 0.028374824245 Eh :: :: -> anisotropic XC 0.074462488689 Eh :: :: -> dispersion -0.147649770505 Eh :: :: -> Gsolv -0.042819650487 Eh :: :: -> Gelec -0.005788773037 Eh :: :: -> Gsasa -0.041554757322 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.548872356802 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 330 : : ANC micro-cycles 20 : : degrees of freedom 324 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0048764794564430E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010097 0.010188 0.010328 0.010439 0.010538 0.010606 0.010686 0.010814 0.010951 0.011062 0.011161 Highest eigenvalues 1.298143 1.338590 1.342446 1.363848 1.372076 1.421498 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -139.9457897 -0.139946E+03 0.107E-04 2.26 0.0 T 2 -139.9457897 0.383977E-09 0.367E-04 2.26 26.0 T 3 -139.9457897 -0.514120E-09 0.784E-05 2.26 121.7 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.058 sec * total energy : -138.3872087 Eh change -0.7311854E-08 Eh gradient norm : 0.0794654 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3428097 α lambda -0.1503321E-01 maximum displ.: 0.0806087 α in ANC's #131, #207, #63, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.0148730 -0.140015E+03 0.301E-01 2.39 0.0 T 2 -140.0098540 0.501905E-02 0.994E-01 2.36 1.0 T 3 -140.0149879 -0.513398E-02 0.238E-01 2.40 1.0 T 4 -140.0150806 -0.927148E-04 0.209E-01 2.40 1.0 T 5 -140.0148015 0.279102E-03 0.370E-01 2.40 1.0 T 6 -140.0152593 -0.457771E-03 0.674E-02 2.41 1.0 T 7 -140.0152843 -0.250072E-04 0.212E-02 2.41 1.0 T 8 -140.0152866 -0.231391E-05 0.787E-03 2.41 1.2 T 9 -140.0152875 -0.909145E-06 0.699E-03 2.41 1.4 T 10 -140.0152882 -0.691811E-06 0.615E-03 2.41 1.5 T 11 -140.0152888 -0.582687E-06 0.322E-03 2.41 3.0 T 12 -140.0152893 -0.450976E-06 0.206E-03 2.41 4.6 T 13 -140.0152895 -0.204294E-06 0.849E-04 2.41 11.2 T 14 -140.0152895 -0.192429E-07 0.539E-04 2.41 17.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.058 sec * total energy : -138.3966169 Eh change -0.9408194E-02 Eh gradient norm : 0.0355899 Eh/α predicted -0.8401006E-02 ( -10.71%) displ. norm : 0.3601238 α lambda -0.6010741E-02 maximum displ.: 0.1314348 α in ANC's #41, #60, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.0593389 -0.140059E+03 0.448E-01 2.29 0.0 T 2 -140.0368787 0.224602E-01 0.238E+00 2.29 1.0 T 3 -140.0600376 -0.231589E-01 0.209E-01 2.29 1.0 T 4 -140.0601560 -0.118447E-03 0.130E-01 2.29 1.0 T 5 -140.0598612 0.294835E-03 0.250E-01 2.29 1.0 T 6 -140.0602036 -0.342413E-03 0.343E-02 2.28 1.0 T 7 -140.0602151 -0.114630E-04 0.232E-02 2.28 1.0 T 8 -140.0602174 -0.232837E-05 0.751E-03 2.28 1.3 T 9 -140.0602178 -0.390303E-06 0.652E-03 2.28 1.5 T 10 -140.0602192 -0.144177E-05 0.304E-03 2.28 3.1 T 11 -140.0602194 -0.201156E-06 0.292E-03 2.28 3.3 T 12 -140.0602196 -0.127772E-06 0.229E-03 2.28 4.2 T 13 -140.0602197 -0.173393E-06 0.143E-03 2.28 6.7 T 14 -140.0602198 -0.253498E-07 0.672E-04 2.28 14.2 T 15 -140.0602198 -0.118282E-07 0.259E-04 2.28 36.8 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.058 sec * total energy : -138.3988152 Eh change -0.2198337E-02 Eh gradient norm : 0.0192328 Eh/α predicted -0.3395221E-02 ( 54.44%) displ. norm : 0.1708416 α lambda -0.1646401E-02 maximum displ.: 0.0565219 α in ANC's #35, #41, #40, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.0580751 -0.140058E+03 0.141E-01 2.34 0.0 T 2 -140.0570951 0.979943E-03 0.527E-01 2.34 1.0 T 3 -140.0580908 -0.995659E-03 0.114E-01 2.35 1.0 T 4 -140.0580821 0.865916E-05 0.110E-01 2.35 1.0 T 5 -140.0579743 0.107832E-03 0.161E-01 2.35 1.0 T 6 -140.0581315 -0.157206E-03 0.212E-02 2.36 1.0 T 7 -140.0581352 -0.368443E-05 0.615E-03 2.35 1.6 T 8 -140.0581353 -0.570657E-07 0.276E-03 2.36 3.5 T 9 -140.0581354 -0.158727E-06 0.235E-03 2.36 4.1 T 10 -140.0581355 -0.469797E-07 0.165E-03 2.35 5.8 T 11 -140.0581355 -0.469905E-07 0.767E-04 2.36 12.4 T 12 -140.0581355 -0.165812E-07 0.556E-04 2.35 17.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.058 sec * total energy : -138.3997279 Eh change -0.9126416E-03 Eh gradient norm : 0.0071207 Eh/α predicted -0.8472449E-03 ( -7.17%) displ. norm : 0.1545455 α lambda -0.3845179E-03 maximum displ.: 0.0494257 α in ANC's #41, #15, #35, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.0522135 -0.140052E+03 0.361E-02 2.36 0.0 T 2 -140.0520540 0.159574E-03 0.168E-01 2.36 1.0 T 3 -140.0522183 -0.164364E-03 0.231E-02 2.36 1.0 T 4 -140.0522184 -0.112450E-06 0.270E-02 2.36 1.0 T 5 -140.0522192 -0.754172E-06 0.251E-02 2.36 1.0 T 6 -140.0522210 -0.176772E-05 0.594E-03 2.36 1.6 T 7 -140.0522213 -0.326919E-06 0.267E-03 2.36 3.6 T 8 -140.0522213 -0.422162E-07 0.923E-04 2.36 10.3 T 9 -140.0522213 -0.857591E-08 0.760E-04 2.36 12.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.058 sec * total energy : -138.4000247 Eh change -0.2968950E-03 Eh gradient norm : 0.0037989 Eh/α predicted -0.1968531E-03 ( -33.70%) displ. norm : 0.2995580 α lambda -0.4478975E-03 maximum displ.: 0.0862706 α in ANC's #11, #9, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.0488337 -0.140049E+03 0.107E-01 2.35 0.0 T 2 -140.0470335 0.180021E-02 0.571E-01 2.37 1.0 T 3 -140.0488799 -0.184636E-02 0.566E-02 2.35 1.0 T 4 -140.0488905 -0.106372E-04 0.435E-02 2.35 1.0 T 5 -140.0488913 -0.795944E-06 0.426E-02 2.35 1.0 T 6 -140.0488960 -0.471508E-05 0.117E-02 2.35 1.0 T 7 -140.0488974 -0.140163E-05 0.593E-03 2.35 1.6 T 8 -140.0488976 -0.176029E-06 0.224E-03 2.35 4.3 T 9 -140.0488976 -0.406640E-07 0.189E-03 2.35 5.1 T 10 -140.0488977 -0.678818E-07 0.157E-03 2.35 6.1 T 11 -140.0488978 -0.419966E-07 0.920E-04 2.35 10.4 T 12 -140.0488978 -0.359455E-07 0.593E-04 2.35 16.1 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.058 sec * total energy : -138.4003191 Eh change -0.2943479E-03 Eh gradient norm : 0.0042792 Eh/α predicted -0.2440503E-03 ( -17.09%) displ. norm : 0.2185563 α lambda -0.1852464E-03 maximum displ.: 0.0800485 α in ANC's #9, #11, #19, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.0498207 -0.140050E+03 0.827E-02 2.36 0.0 T 2 -140.0488907 0.929998E-03 0.432E-01 2.37 1.0 T 3 -140.0498479 -0.957120E-03 0.370E-02 2.36 1.0 T 4 -140.0498533 -0.542101E-05 0.186E-02 2.36 1.0 T 5 -140.0498458 0.752536E-05 0.453E-02 2.36 1.0 T 6 -140.0498537 -0.795323E-05 0.838E-03 2.36 1.1 T 7 -140.0498544 -0.671508E-06 0.381E-03 2.36 2.5 T 8 -140.0498545 -0.645874E-07 0.121E-03 2.36 7.9 T 9 -140.0498545 -0.107977E-07 0.906E-04 2.36 10.5 T 10 -140.0498545 -0.132309E-07 0.665E-04 2.36 14.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.058 sec * total energy : -138.4004629 Eh change -0.1437856E-03 Eh gradient norm : 0.0042976 Eh/α predicted -0.9706909E-04 ( -32.49%) displ. norm : 0.3149270 α lambda -0.2391096E-03 maximum displ.: 0.1297097 α in ANC's #9, #11, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.0525146 -0.140053E+03 0.130E-01 2.36 0.0 T 2 -140.0503316 0.218300E-02 0.682E-01 2.38 1.0 T 3 -140.0525781 -0.224646E-02 0.585E-02 2.36 1.0 T 4 -140.0525916 -0.135281E-04 0.234E-02 2.37 1.0 T 5 -140.0525900 0.159180E-05 0.177E-02 2.37 1.0 T 6 -140.0525891 0.924363E-06 0.282E-02 2.37 1.0 T 7 -140.0525926 -0.356333E-05 0.607E-03 2.37 1.6 T 8 -140.0525928 -0.183296E-06 0.176E-03 2.37 5.4 T 9 -140.0525928 -0.281586E-07 0.104E-03 2.37 9.1 T 10 -140.0525929 -0.242583E-07 0.781E-04 2.37 12.2 T 11 -140.0525929 -0.658721E-08 0.373E-04 2.37 25.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.058 sec * total energy : -138.4006409 Eh change -0.1779836E-03 Eh gradient norm : 0.0032587 Eh/α predicted -0.1314143E-03 ( -26.16%) displ. norm : 0.3026751 α lambda -0.1878457E-03 maximum displ.: 0.1349068 α in ANC's #9, #11, #19, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.0548158 -0.140055E+03 0.138E-01 2.38 0.0 T 2 -140.0526215 0.219434E-02 0.720E-01 2.39 1.0 T 3 -140.0548811 -0.225961E-02 0.671E-02 2.38 1.0 T 4 -140.0548914 -0.103000E-04 0.368E-02 2.38 1.0 T 5 -140.0548722 0.191598E-04 0.686E-02 2.38 1.0 T 6 -140.0548959 -0.237073E-04 0.974E-03 2.38 1.0 T 7 -140.0548968 -0.837284E-06 0.762E-03 2.38 1.3 T 8 -140.0548970 -0.267543E-06 0.187E-03 2.38 5.1 T 9 -140.0548971 -0.493375E-07 0.113E-03 2.38 8.4 T 10 -140.0548971 -0.381785E-07 0.805E-04 2.38 11.9 T 11 -140.0548971 -0.865094E-08 0.745E-04 2.38 12.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.058 sec * total energy : -138.4007802 Eh change -0.1392864E-03 Eh gradient norm : 0.0026898 Eh/α predicted -0.1025322E-03 ( -26.39%) displ. norm : 0.2650522 α lambda -0.1370305E-03 maximum displ.: 0.1239715 α in ANC's #9, #11, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.0555629 -0.140056E+03 0.133E-01 2.39 0.0 T 2 -140.0536765 0.188642E-02 0.691E-01 2.40 1.0 T 3 -140.0556182 -0.194175E-02 0.709E-02 2.39 1.0 T 4 -140.0556265 -0.826846E-05 0.415E-02 2.39 1.0 T 5 -140.0556233 0.323094E-05 0.474E-02 2.39 1.0 T 6 -140.0556342 -0.109598E-04 0.101E-02 2.39 1.0 T 7 -140.0556349 -0.696895E-06 0.757E-03 2.39 1.3 T 8 -140.0556352 -0.272517E-06 0.177E-03 2.39 5.4 T 9 -140.0556352 -0.512742E-07 0.113E-03 2.39 8.4 T 10 -140.0556353 -0.408218E-07 0.704E-04 2.39 13.6 T 11 -140.0556353 -0.189452E-07 0.665E-04 2.39 14.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.058 sec * total energy : -138.4008811 Eh change -0.1009162E-03 Eh gradient norm : 0.0027245 Eh/α predicted -0.7333861E-04 ( -27.33%) displ. norm : 0.2210973 α lambda -0.9859853E-04 maximum displ.: 0.1051443 α in ANC's #9, #11, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.0550403 -0.140055E+03 0.114E-01 2.39 0.0 T 2 -140.0537556 0.128469E-02 0.581E-01 2.41 1.0 T 3 -140.0550775 -0.132191E-02 0.664E-02 2.40 1.0 T 4 -140.0550851 -0.757259E-05 0.372E-02 2.39 1.0 T 5 -140.0550871 -0.202503E-05 0.321E-02 2.40 1.0 T 6 -140.0550918 -0.466724E-05 0.930E-03 2.40 1.0 T 7 -140.0550923 -0.523284E-06 0.624E-03 2.40 1.5 T 8 -140.0550925 -0.192218E-06 0.130E-03 2.40 7.4 T 9 -140.0550925 -0.308725E-07 0.831E-04 2.40 11.5 T 10 -140.0550925 -0.228816E-07 0.481E-04 2.40 19.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.058 sec * total energy : -138.4009539 Eh change -0.7285287E-04 Eh gradient norm : 0.0025474 Eh/α predicted -0.5171201E-04 ( -29.02%) displ. norm : 0.1980360 α lambda -0.7713522E-04 maximum displ.: 0.0920604 α in ANC's #9, #11, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.0538738 -0.140054E+03 0.921E-02 2.40 0.0 T 2 -140.0530926 0.781189E-03 0.453E-01 2.41 1.0 T 3 -140.0538978 -0.805201E-03 0.568E-02 2.40 1.0 T 4 -140.0539035 -0.565104E-05 0.313E-02 2.40 1.0 T 5 -140.0539053 -0.186228E-05 0.254E-02 2.40 1.0 T 6 -140.0539081 -0.281846E-05 0.819E-03 2.40 1.2 T 7 -140.0539085 -0.411199E-06 0.497E-03 2.40 1.9 T 8 -140.0539087 -0.131164E-06 0.904E-04 2.40 10.6 T 9 -140.0539087 -0.151301E-07 0.584E-04 2.40 16.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.058 sec * total energy : -138.4010109 Eh change -0.5701133E-04 Eh gradient norm : 0.0020720 Eh/α predicted -0.4008059E-04 ( -29.70%) displ. norm : 0.1872417 α lambda -0.6541152E-04 maximum displ.: 0.0815890 α in ANC's #9, #11, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.0529936 -0.140053E+03 0.662E-02 2.40 0.0 T 2 -140.0526356 0.358007E-03 0.302E-01 2.41 1.0 T 3 -140.0530067 -0.371060E-03 0.413E-02 2.41 1.0 T 4 -140.0530095 -0.281243E-05 0.238E-02 2.41 1.0 T 5 -140.0530083 0.117436E-05 0.266E-02 2.41 1.0 T 6 -140.0530118 -0.345205E-05 0.687E-03 2.41 1.4 T 7 -140.0530121 -0.326573E-06 0.364E-03 2.41 2.6 T 8 -140.0530122 -0.818959E-07 0.753E-04 2.41 12.7 T 9 -140.0530122 -0.859026E-08 0.598E-04 2.41 15.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.058 sec * total energy : -138.4010598 Eh change -0.4885462E-04 Eh gradient norm : 0.0018455 Eh/α predicted -0.3385271E-04 ( -30.71%) displ. norm : 0.2943257 α lambda -0.6223714E-04 maximum displ.: 0.1180249 α in ANC's #9, #5, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.0523334 -0.140052E+03 0.682E-02 2.41 0.0 T 2 -140.0519928 0.340598E-03 0.272E-01 2.42 1.0 T 3 -140.0523473 -0.354498E-03 0.383E-02 2.41 1.0 T 4 -140.0523520 -0.464688E-05 0.215E-02 2.41 1.0 T 5 -140.0523446 0.733350E-05 0.441E-02 2.41 1.0 T 6 -140.0523524 -0.782463E-05 0.118E-02 2.41 1.0 T 7 -140.0523533 -0.878355E-06 0.405E-03 2.41 2.4 T 8 -140.0523534 -0.103768E-06 0.125E-03 2.41 7.6 T 9 -140.0523534 -0.214088E-07 0.984E-04 2.41 9.7 T 10 -140.0523535 -0.271711E-07 0.891E-04 2.41 10.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.058 sec * total energy : -138.4011180 Eh change -0.5816551E-04 Eh gradient norm : 0.0025515 Eh/α predicted -0.3231717E-04 ( -44.44%) displ. norm : 0.1074761 α lambda -0.3801018E-04 maximum displ.: 0.0389398 α in ANC's #10, #3, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.0531945 -0.140053E+03 0.196E-02 2.42 0.0 T 2 -140.0531507 0.438149E-04 0.972E-02 2.42 1.0 T 3 -140.0531958 -0.450968E-04 0.867E-03 2.42 1.1 T 4 -140.0531942 0.157729E-05 0.190E-02 2.42 1.0 T 5 -140.0531957 -0.145188E-05 0.680E-03 2.42 1.4 T 6 -140.0531959 -0.272722E-06 0.116E-03 2.42 8.3 T 7 -140.0531960 -0.710469E-08 0.977E-04 2.42 9.8 T 8 -140.0531960 -0.535726E-08 0.391E-04 2.42 24.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.058 sec * total energy : -138.4011506 Eh change -0.3267801E-04 Eh gradient norm : 0.0020328 Eh/α predicted -0.1922628E-04 ( -41.16%) displ. norm : 0.2496322 α lambda -0.7732687E-04 maximum displ.: 0.0927188 α in ANC's #3, #10, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.0544540 -0.140054E+03 0.449E-02 2.43 0.0 T 2 -140.0542469 0.207150E-03 0.219E-01 2.43 1.0 T 3 -140.0544603 -0.213384E-03 0.184E-02 2.43 1.0 T 4 -140.0544570 0.326367E-05 0.265E-02 2.43 1.0 T 5 -140.0544592 -0.223211E-05 0.165E-02 2.43 1.0 T 6 -140.0544607 -0.147722E-05 0.373E-03 2.43 2.6 T 7 -140.0544608 -0.578908E-07 0.234E-03 2.43 4.1 T 8 -140.0544608 -0.304219E-07 0.488E-04 2.43 19.5 T 9 -140.0544608 -0.193128E-08 0.293E-04 2.43 32.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.058 sec * total energy : -138.4012016 Eh change -0.5092450E-04 Eh gradient norm : 0.0014472 Eh/α predicted -0.4107364E-04 ( -19.34%) displ. norm : 0.2221320 α lambda -0.2602704E-04 maximum displ.: 0.0885050 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.0550655 -0.140055E+03 0.311E-02 2.43 0.0 T 2 -140.0550088 0.567233E-04 0.114E-01 2.43 1.0 T 3 -140.0550670 -0.581514E-04 0.193E-02 2.43 1.0 T 4 -140.0550637 0.326969E-05 0.275E-02 2.43 1.0 T 5 -140.0550659 -0.222457E-05 0.184E-02 2.43 1.0 T 6 -140.0550677 -0.177125E-05 0.244E-03 2.43 3.9 T 7 -140.0550677 -0.339023E-07 0.150E-03 2.43 6.3 T 8 -140.0550677 -0.137401E-07 0.510E-04 2.43 18.7 T 9 -140.0550677 -0.391219E-08 0.413E-04 2.43 23.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.058 sec * total energy : -138.4012266 Eh change -0.2508311E-04 Eh gradient norm : 0.0014983 Eh/α predicted -0.1330122E-04 ( -46.97%) displ. norm : 0.1226034 α lambda -0.2006528E-04 maximum displ.: 0.0520410 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.0550115 -0.140055E+03 0.168E-02 2.43 0.0 T 2 -140.0550021 0.941113E-05 0.452E-02 2.43 1.0 T 3 -140.0550108 -0.873320E-05 0.178E-02 2.43 1.0 T 4 -140.0550110 -0.190927E-06 0.171E-02 2.43 1.0 T 5 -140.0550107 0.328113E-06 0.155E-02 2.43 1.0 T 6 -140.0550120 -0.131858E-05 0.156E-03 2.43 6.1 T 7 -140.0550120 -0.137908E-07 0.726E-04 2.43 13.1 T 8 -140.0550120 -0.396383E-08 0.416E-04 2.43 22.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.058 sec * total energy : -138.4012506 Eh change -0.2398377E-04 Eh gradient norm : 0.0011275 Eh/α predicted -0.1010100E-04 ( -57.88%) displ. norm : 0.1955593 α lambda -0.2715337E-04 maximum displ.: 0.0841643 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.0537733 -0.140054E+03 0.301E-02 2.42 0.0 T 2 -140.0537128 0.604815E-04 0.108E-01 2.42 1.0 T 3 -140.0537738 -0.609896E-04 0.258E-02 2.42 1.0 T 4 -140.0537726 0.115115E-05 0.300E-02 2.42 1.0 T 5 -140.0537728 -0.180900E-06 0.239E-02 2.42 1.0 T 6 -140.0537758 -0.301767E-05 0.173E-03 2.42 5.5 T 7 -140.0537759 -0.348876E-07 0.969E-04 2.42 9.8 T 8 -140.0537759 -0.471286E-08 0.529E-04 2.42 18.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.058 sec * total energy : -138.4012775 Eh change -0.2689380E-04 Eh gradient norm : 0.0011107 Eh/α predicted -0.1381040E-04 ( -48.65%) displ. norm : 0.1271893 α lambda -0.1385794E-04 maximum displ.: 0.0569888 α in ANC's #2, #3, #16, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.0543447 -0.140054E+03 0.375E-02 2.41 0.0 T 2 -140.0542283 0.116400E-03 0.150E-01 2.41 1.0 T 3 -140.0543490 -0.120633E-03 0.221E-02 2.41 1.0 T 4 -140.0543499 -0.975678E-06 0.197E-02 2.41 1.0 T 5 -140.0543505 -0.592263E-06 0.159E-02 2.41 1.0 T 6 -140.0543512 -0.671405E-06 0.371E-03 2.41 2.6 T 7 -140.0543514 -0.173410E-06 0.137E-03 2.41 6.9 T 8 -140.0543514 -0.843545E-08 0.487E-04 2.41 19.6 T 9 -140.0543514 -0.309498E-08 0.321E-04 2.41 29.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.058 sec * total energy : -138.4012908 Eh change -0.1331250E-04 Eh gradient norm : 0.0011942 Eh/α predicted -0.6981661E-05 ( -47.56%) displ. norm : 0.1548997 α lambda -0.1346604E-04 maximum displ.: 0.0710489 α in ANC's #3, #2, #16, ... * RMSD in coord.: 0.2891905 α energy gain -0.1408215E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9622118775250356E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010116 0.010137 0.010233 0.010329 0.010528 0.010568 0.010738 0.010858 0.011007 0.011066 0.011235 Highest eigenvalues 1.311166 1.437516 1.455532 1.462647 1.474658 1.499614 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.0533896 -0.140053E+03 0.256E-02 2.41 0.0 T 2 -140.0533473 0.423722E-04 0.879E-02 2.41 1.0 T 3 -140.0533906 -0.433663E-04 0.173E-02 2.41 1.0 T 4 -140.0533882 0.246051E-05 0.318E-02 2.41 1.0 T 5 -140.0533906 -0.239219E-05 0.173E-02 2.41 1.0 T 6 -140.0533918 -0.121993E-05 0.136E-03 2.41 7.0 T 7 -140.0533918 -0.424639E-07 0.763E-04 2.41 12.5 T 8 -140.0533918 -0.402150E-08 0.457E-04 2.41 20.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.058 sec * total energy : -138.4013042 Eh change -0.1336239E-04 Eh gradient norm : 0.0009877 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0274336 α lambda -0.6599218E-05 maximum displ.: 0.0096665 α in ANC's #1, #19, #22, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.0543087 -0.140054E+03 0.814E-03 2.41 0.0 T 2 -140.0543029 0.575395E-05 0.402E-02 2.41 1.0 T 3 -140.0543088 -0.592187E-05 0.397E-03 2.41 2.4 T 4 -140.0543086 0.183995E-06 0.655E-03 2.41 1.5 T 5 -140.0543088 -0.175971E-06 0.356E-03 2.41 2.7 T 6 -140.0543089 -0.747249E-07 0.510E-04 2.41 18.7 T 7 -140.0543089 -0.363073E-08 0.302E-04 2.41 31.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.058 sec * total energy : -138.4013117 Eh change -0.7465764E-05 Eh gradient norm : 0.0004045 Eh/α predicted -0.3310118E-05 ( -55.66%) displ. norm : 0.0699448 α lambda -0.9735947E-05 maximum displ.: 0.0261985 α in ANC's #1, #19, #14, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.0549040 -0.140055E+03 0.145E-02 2.41 0.0 T 2 -140.0548921 0.118927E-04 0.566E-02 2.41 1.0 T 3 -140.0549044 -0.122916E-04 0.860E-03 2.41 1.1 T 4 -140.0549028 0.152335E-05 0.176E-02 2.41 1.0 T 5 -140.0549041 -0.128913E-05 0.851E-03 2.41 1.1 T 6 -140.0549046 -0.439680E-06 0.103E-03 2.41 9.3 T 7 -140.0549046 -0.113010E-07 0.679E-04 2.41 14.0 T 8 -140.0549046 -0.209184E-08 0.257E-04 2.41 37.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.058 sec * total energy : -138.4013208 Eh change -0.9130669E-05 Eh gradient norm : 0.0008222 Eh/α predicted -0.4878789E-05 ( -46.57%) displ. norm : 0.0725244 α lambda 0.2577353E-05 maximum displ.: 0.0272958 α in ANC's #1, #19, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.0554359 -0.140055E+03 0.148E-02 2.42 0.0 T 2 -140.0554240 0.119406E-04 0.569E-02 2.42 1.0 T 3 -140.0554363 -0.123359E-04 0.886E-03 2.42 1.1 T 4 -140.0554346 0.169938E-05 0.185E-02 2.42 1.0 T 5 -140.0554361 -0.146142E-05 0.862E-03 2.42 1.1 T 6 -140.0554365 -0.455539E-06 0.100E-03 2.42 9.5 T 7 -140.0554365 -0.132246E-07 0.626E-04 2.42 15.2 T 8 -140.0554365 -0.216539E-08 0.290E-04 2.42 32.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.058 sec * total energy : -138.4013189 Eh change 0.1838358E-05 Eh gradient norm : 0.0017905 Eh/α predicted 0.1287950E-05 ( -29.94%) displ. norm : 0.0212366 α lambda -0.7411195E-05 maximum displ.: 0.0089774 α in ANC's #22, #33, #32, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.0546684 -0.140055E+03 0.179E-02 2.41 0.0 T 2 -140.0546432 0.252028E-04 0.799E-02 2.41 1.0 T 3 -140.0546694 -0.262442E-04 0.101E-02 2.41 1.0 T 4 -140.0546694 -0.361230E-07 0.784E-03 2.41 1.2 T 5 -140.0546694 0.301195E-07 0.779E-03 2.41 1.2 T 6 -140.0546697 -0.300635E-06 0.173E-03 2.41 5.5 T 7 -140.0546697 -0.274948E-07 0.762E-04 2.41 12.5 T 8 -140.0546697 -0.200887E-08 0.222E-04 2.41 42.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.058 sec * total energy : -138.4013253 Eh change -0.6366571E-05 Eh gradient norm : 0.0008462 Eh/α predicted -0.3710356E-05 ( -41.72%) displ. norm : 0.0272259 α lambda -0.4842528E-05 maximum displ.: 0.0093288 α in ANC's #22, #1, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.0542120 -0.140054E+03 0.696E-03 2.41 0.0 T 2 -140.0542104 0.157295E-05 0.206E-02 2.41 1.0 T 3 -140.0542120 -0.159032E-05 0.624E-03 2.41 1.5 T 4 -140.0542120 0.808943E-07 0.629E-03 2.41 1.5 T 5 -140.0542121 -0.159409E-06 0.319E-03 2.41 3.0 T 6 -140.0542122 -0.594020E-07 0.704E-04 2.41 13.5 T 7 -140.0542122 -0.584345E-08 0.283E-04 2.41 33.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.058 sec * total energy : -138.4013288 Eh change -0.3516219E-05 Eh gradient norm : 0.0007095 Eh/α predicted -0.2437048E-05 ( -30.69%) displ. norm : 0.0547966 α lambda -0.4429249E-05 maximum displ.: 0.0260540 α in ANC's #1, #6, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 26 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0141202 Eh -8.8605 kcal/mol total RMSD : 0.2909391 a0 0.1540 Å total power (kW/mol): -1.4258642 (step) -6.4869 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.715 sec optimizer setup ... 0 min, 0.001 sec ( 0.023%) model hessian ... 0 min, 0.550 sec ( 9.626%) ANC generation ... 0 min, 0.025 sec ( 0.444%) coordinate transformation ... 0 min, 0.002 sec ( 0.036%) single point calculation ... 0 min, 5.099 sec ( 89.226%) optimization log ... 0 min, 0.014 sec ( 0.250%) hessian update ... 0 min, 0.002 sec ( 0.042%) rational function ... 0 min, 0.011 sec ( 0.186%) ================ final structure: ================ 110 xtb: 6.5.1 (b24c23e) N -2.73080251980097 -3.59812079557125 2.23255953137122 C -2.49985193177515 -4.48517987681211 1.10935978238272 C -2.38826848272723 -5.92477884740285 1.60438654102202 N -3.50885555489742 -6.21556550812219 2.48807316971931 C -4.73360568462082 -6.49034961070166 1.74961068712374 C -5.93825875543461 -6.16724168295266 2.62957516551335 N -5.76952566656901 -4.86438383384151 3.23790567027810 Mo -3.83770521171477 -4.49415616347118 3.65743013996913 N -2.95531185899266 -5.51865962629907 5.03101691453504 C -2.36441207944083 -6.75923016515003 4.60227541223263 C -3.19492827208389 -7.29198469981187 3.42774304255965 H -2.35368799606634 -7.52877035602324 5.38934667642731 H -1.31421361279886 -6.61925562274328 4.28051414054174 H -4.13973235950862 -7.66186815251455 3.83424112195186 H -2.67843954517490 -8.11994055113058 2.92063540580775 H -6.83075900969447 -6.22555139096523 1.99095277298522 H -6.05284437387885 -6.95938701841046 3.39435145157977 H -4.75963077918421 -5.82086188236898 0.88515849950737 H -4.76601295782343 -7.53165533329117 1.39411872468796 H -1.57378154343253 -4.25544216476809 0.56794301167828 H -3.31867778861096 -4.41339041570567 0.36478889193264 H -1.47186089993133 -6.00930661049655 2.19382934032195 H -2.33956805952071 -6.63622360033425 0.76615194945583 C -2.29204411304233 -2.23074025472681 1.98494606540094 C -0.78663560031688 -2.14596522145427 1.59173341547827 C 0.12727254655447 -2.98729943178691 2.48161823671969 C 1.44328937937865 -3.33888934882580 1.79089709014002 C 2.32480597555991 -4.23338937677000 2.64486921170910 Cl 1.57746555128333 -5.84491634213040 2.87419499680166 C -2.50725704790058 -1.41999572442359 3.27426555462696 C -2.40426387883430 0.09458959108248 3.11089678181401 C -3.32905874942558 0.59769588885037 2.00987618125838 C -2.99200422676864 -0.09868336565909 0.69804045288186 C -3.13556530513611 -1.61023954389416 0.83941157846247 C -7.01887838761815 -4.26171469869581 3.65922003432041 C -7.75592736552654 -5.14664113400268 4.70981014594617 C -6.87527907369931 -5.49771971599569 5.90440602193777 C -7.33144602299712 -6.75389785795488 6.64882376143662 C -8.65571997919811 -6.52861959462894 7.35813728164266 Cl -9.12442638159169 -7.98004983226024 8.30551032034570 C -6.74820649270733 -2.87989049727103 4.27858400253285 C -6.22491778482010 -1.89612159542326 3.23844139999095 C -7.19874819556481 -1.71612062946971 2.08217705877623 C -7.46404199161694 -3.07526317117949 1.44853033131409 C -8.02664368849538 -4.02199085330133 2.50010099042987 C -2.76936640829108 -5.06759136128393 6.39632986149865 C -3.39391522737404 -6.08390294071423 7.39112286082969 C -3.64563225539048 -5.57953264462001 8.80986448202895 C -4.17101187160022 -6.70003325012387 9.70784002840956 C -4.45682207876665 -6.22883554431888 11.12303824445983 Cl -2.94745704291168 -5.75084493790510 11.96972293585414 C -1.27493595582393 -4.87285291708357 6.74333148381515 C -0.76523039803344 -3.60130747326394 6.08385671527460 C -1.34749319900931 -2.37456391877240 6.78701383499555 C -2.79370455173786 -2.62629936849702 7.23715111710786 C -3.49403009273022 -3.70145781257895 6.41415252549601 H -0.66904142626521 -2.46337479008314 0.55288484315899 H -0.47288467259354 -1.10390438461552 1.63148908190890 H -0.39638207428481 -3.90699120720498 2.75063864834596 H 0.34874226529595 -2.44735503052117 3.40355831062603 H 1.24347955998286 -3.83676991412813 0.83891684474321 H 2.00522816168572 -2.42503920806064 1.57978740463880 H 2.46805603871726 -3.81907045931465 3.64240577425248 H 3.29080590686522 -4.41501672003926 2.17367524774871 H -3.50037337928522 -1.66554696946743 3.66362947699239 H -1.77379046706829 -1.75230737291051 4.00683547996983 H -1.37703102645866 0.38355567927249 2.87650760286235 H -2.66541752694366 0.56939760790910 4.06011514179476 H -3.22590251078156 1.68008296810311 1.89837409538032 H -4.36556457320441 0.38238538064198 2.27664653362827 H -1.97234993075296 0.15491445961046 0.39965410981936 H -3.66042900988534 0.25094143929876 -0.09391369143354 H -2.86123470626531 -2.08538424031860 -0.10602358601016 H -4.18409162931102 -1.84994014769400 1.03427302811244 H -8.65369989569382 -4.62040428772860 5.03928004023107 H -8.07911019089684 -6.06599588690955 4.21636318295175 H -6.85267369927879 -4.66108803775372 6.60466930260437 H -5.85587116932475 -5.65056555476134 5.52825037752221 H -6.57935188592940 -7.03167206891480 7.39052421674730 H -7.43239035655945 -7.58631980817877 5.94860957159066 H -9.46648800870732 -6.34818928605778 6.65436434218972 H -8.58988110861116 -5.70599650343213 8.06989302044229 H -6.00324068968734 -2.98103789499390 5.07301205190483 H -7.67553426018873 -2.50112577073566 4.71567429343376 H -6.01361144717169 -0.93396867641883 3.71177502870357 H -5.29269123576196 -2.32314831016160 2.84625189047385 H -6.78288674056726 -1.02681614517989 1.34297748468665 H -8.13906496352768 -1.29052661364229 2.44475411745726 H -6.52447999939533 -3.48438743750024 1.06540751848188 H -8.16426578565198 -2.98250825047204 0.61387919816718 H -8.32146218329550 -4.96546469060748 2.03694916165558 H -8.93265233217508 -3.58406740326360 2.92694317376020 H -4.33814749274007 -6.43016445658400 6.96507481272556 H -2.72437515165279 -6.94622004561792 7.45301862770563 H -2.71996573478924 -5.19825184789829 9.24239218767301 H -4.37497645224188 -4.76906374827184 8.79987023513647 H -3.45014734728086 -7.51994764761106 9.73720383334518 H -5.10679154953041 -7.09170540041017 9.30132083463795 H -5.10054299595543 -5.34972471150741 11.12899087302446 H -4.90173915577754 -7.02070196036642 11.72494987058015 H -0.71176748620379 -5.73960304691240 6.39142501529837 H -1.13951271703145 -4.80928335742152 7.82400582220201 H -1.08405124923338 -3.62643486867456 5.03700335525219 H 0.32578359669003 -3.56282879213876 6.10846497414678 H -0.73982316743163 -2.13314136838447 7.66242177581524 H -1.30446154551099 -1.51363094980948 6.11835727716118 H -3.36612699795771 -1.69797341106571 7.18014738581335 H -2.79577125543115 -2.94363503107746 8.28159629897568 H -4.51453029389503 -3.82941255943847 6.77822709625634 H -3.54813919321145 -3.39333647260917 5.32494535738961 Bond Distances (Angstroems) --------------------------- N1-C2=1.4498 N1-Mo8=2.0145 N1-C24=1.4572 C2-N1=1.4498 C2-C3=1.5264 C2-H20=1.0970 C2-H21=1.1091 C3-C2=1.5264 C3-N4=1.4564 C3-H22=1.0929 C3-H23=1.1005 N4-C3=1.4564 N4-C5=1.4563 N4-Mo8=2.1068 N4-C11=1.4629 C5-N4=1.4563 C5-C6=1.5264 C5-H18=1.0937 C5-H19=1.1008 C6-C5=1.5264 C6-N7=1.4477 C6-H16=1.0990 C6-H17=1.1070 N7-C6=1.4477 N7-Mo8=2.0112 N7-C35=1.4497 Mo8-N1=2.0145 Mo8-N4=2.1068 Mo8-N7=2.0112 Mo8-N9=1.9274 Mo8-C10=2.8625 Mo8-H110=2.0190 N9-Mo8=1.9274 N9-C10=1.4394 N9-C46=1.4499 C10-Mo8=2.8625 C10-N9=1.4394 C10-C11=1.5340 C10-H12=1.1008 C10-H13=1.1073 C11-N4=1.4629 C11-C10=1.5340 C11-H14=1.0930 C11-H15=1.0997 H12-C10=1.1008 H13-C10=1.1073 H14-C11=1.0930 H15-C11=1.0997 H16-C6=1.0990 H17-C6=1.1070 H18-C5=1.0937 H19-C5=1.1008 H20-C2=1.0970 H21-C2=1.1091 H22-C3=1.0929 H23-C3=1.1005 C24-N1=1.4572 C24-C25=1.5582 C24-C30=1.5382 C24-C34=1.5520 C25-C24=1.5582 C25-C26=1.5281 C25-H57=1.0926 C25-H58=1.0890 C26-C25=1.5281 C26-C27=1.5273 C26-H59=1.0920 C26-H60=1.0911 C27-C26=1.5273 C27-C28=1.5187 C27-H61=1.0927 C27-H62=1.0934 C28-C27=1.5187 C28-Cl29=1.7911 C28-H63=1.0896 C28-H64=1.0900 Cl29-C28=1.7911 C30-C24=1.5382 C30-C31=1.5268 C30-H65=1.0946 C30-H66=1.0886 C31-C30=1.5268 C31-C32=1.5234 C31-H67=1.0925 C31-H68=1.0930 C32-C31=1.5234 C32-C33=1.5230 C32-H69=1.0930 C32-H70=1.0917 C33-C32=1.5230 C33-C34=1.5249 C33-H71=1.0923 C33-H72=1.0937 C34-C24=1.5520 C34-C33=1.5249 C34-H73=1.0931 C34-H74=1.0931 C35-N7=1.4497 C35-C36=1.5589 C35-C41=1.5383 C35-C45=1.5545 C36-C35=1.5589 C36-C37=1.5251 C36-H75=1.0915 C36-H76=1.0923 C37-C36=1.5251 C37-C38=1.5298 C37-H77=1.0913 C37-H78=1.0973 C38-C37=1.5298 C38-C39=1.5191 C38-H79=1.0922 C38-H80=1.0924 C39-C38=1.5191 C39-Cl40=1.7955 C39-H81=1.0887 C39-H82=1.0898 Cl40-C39=1.7955 C41-C35=1.5383 C41-C42=1.5243 C41-H83=1.0938 C41-H84=1.0929 C42-C41=1.5243 C42-C43=1.5224 C42-H85=1.0929 C42-H86=1.0978 C43-C42=1.5224 C43-C44=1.5229 C43-H87=1.0929 C43-H88=1.0940 C44-C43=1.5229 C44-C45=1.5227 C44-H89=1.0940 C44-H90=1.0934 C45-C35=1.5545 C45-C44=1.5227 C45-H91=1.0916 C45-H92=1.0931 C46-N9=1.4499 C46-C47=1.5532 C46-C52=1.5465 C46-C56=1.5465 C47-C46=1.5532 C47-C48=1.5266 C47-H93=1.0922 C47-H94=1.0935 C48-C47=1.5266 C48-C49=1.5290 C48-H95=1.0906 C48-H96=1.0904 C49-C48=1.5290 C49-C50=1.5187 C49-H97=1.0921 C49-H98=1.0929 C50-C49=1.5187 C50-Cl51=1.7954 C50-H99=1.0896 C50-H100=1.0896 Cl51-C50=1.7954 C52-C46=1.5465 C52-C53=1.5204 C52-H101=1.0919 C52-H102=1.0910 C53-C52=1.5204 C53-C54=1.5292 C53-H103=1.0946 C53-H104=1.0920 C54-C53=1.5292 C54-C55=1.5354 C54-H105=1.0927 C54-H106=1.0909 C55-C54=1.5354 C55-C56=1.5244 C55-H107=1.0921 C55-H108=1.0916 C56-C46=1.5465 C56-C55=1.5244 C56-H109=1.0910 C56-H110=1.1332 H57-C25=1.0926 H58-C25=1.0890 H59-C26=1.0920 H60-C26=1.0911 H61-C27=1.0927 H62-C27=1.0934 H63-C28=1.0896 H64-C28=1.0900 H65-C30=1.0946 H66-C30=1.0886 H67-C31=1.0925 H68-C31=1.0930 H69-C32=1.0930 H70-C32=1.0917 H71-C33=1.0923 H72-C33=1.0937 H73-C34=1.0931 H74-C34=1.0931 H75-C36=1.0915 H76-C36=1.0923 H77-C37=1.0913 H78-C37=1.0973 H79-C38=1.0922 H80-C38=1.0924 H81-C39=1.0887 H82-C39=1.0898 H83-C41=1.0938 H84-C41=1.0929 H85-C42=1.0929 H86-C42=1.0978 H87-C43=1.0929 H88-C43=1.0940 H89-C44=1.0940 H90-C44=1.0934 H91-C45=1.0916 H92-C45=1.0931 H93-C47=1.0922 H94-C47=1.0935 H95-C48=1.0906 H96-C48=1.0904 H97-C49=1.0921 H98-C49=1.0929 H99-C50=1.0896 H100-C50=1.0896 H101-C52=1.0919 H102-C52=1.0910 H103-C53=1.0946 H104-C53=1.0920 H105-C54=1.0927 H106-C54=1.0909 H107-C55=1.0921 H108-C55=1.0916 H109-C56=1.0910 H110-Mo8=2.0190 H110-C56=1.1332 C H Rav=1.0943 sigma=0.0063 Rmin=1.0886 Rmax=1.1332 66 C C Rav=1.5320 sigma=0.0120 Rmin=1.5187 Rmax=1.5589 33 N C Rav=1.4522 sigma=0.0065 Rmin=1.4394 Rmax=1.4629 9 Cl C Rav=1.7940 sigma=0.0020 Rmin=1.7911 Rmax=1.7955 3 Mo H Rav=2.0190 sigma=0.0000 Rmin=2.0190 Rmax=2.0190 1 Mo C Rav=2.8625 sigma=0.0000 Rmin=2.8625 Rmax=2.8625 1 Mo N Rav=2.0150 sigma=0.0635 Rmin=1.9274 Rmax=2.1068 4 selected bond angles (degree) -------------------- Mo8-N1-C2=111.31 C24-N1-C2=113.24 C24-N1-Mo8=134.67 C3-C2-N1=109.72 H20-C2-N1=112.87 H20-C2-C3=107.21 H21-C2-N1=111.28 H21-C2-C3=109.44 H21-C2-H20=106.16 N4-C3-C2=109.20 H22-C3-C2=108.01 H22-C3-N4=107.61 H23-C3-C2=111.46 H23-C3-N4=111.54 H23-C3-H22=108.89 C5-N4-C3=112.15 Mo8-N4-C3=107.08 Mo8-N4-C5=107.72 C11-N4-C3=111.81 C11-N4-C5=111.55 C11-N4-Mo8=106.15 C6-C5-N4=109.36 H18-C5-N4=107.78 H18-C5-C6=107.90 H19-C5-N4=111.53 H19-C5-C6=111.30 H19-C5-H18=108.85 N7-C6-C5=109.92 H16-C6-C5=107.14 H16-C6-N7=112.74 H17-C6-C5=109.18 H17-C6-N7=111.45 H17-C6-H16=106.23 Mo8-N7-C6=111.42 C35-N7-C6=113.32 C35-N7-Mo8=133.68 N4-Mo8-N1= 83.40 N7-Mo8-N1=117.52 N7-Mo8-N4= 83.32 N9-Mo8-N1=119.27 N9-Mo8-N4= 83.67 N9-Mo8-N7=119.38 C10-Mo8-N1=107.61 C10-Mo8-N4= 57.07 C10-Mo8-N7=114.68 C10-Mo8-N9= 26.94 H110-Mo8-N1=105.24 H110-Mo8-N4=151.83 H110-Mo8-N7=114.23 H110-Mo8-N9= 68.63 H110-Mo8-C10= 94.88 C10-N9-Mo8=115.71 C46-N9-Mo8=124.36 C46-N9-C10=119.73 N9-C10-Mo8= 37.35 C11-C10-Mo8= 75.13 C11-C10-N9=107.77 H12-C10-Mo8=142.58 H12-C10-N9=113.17 H12-C10-C11=108.06 H13-C10-Mo8=106.99 H13-C10-N9=111.53 H13-C10-C11=109.57 H13-C10-H12=106.67 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=326.50 C3-C2-N1-C24=155.15 H20-C2-N1-Mo8=207.01 H20-C2-N1-C24= 35.66 H21-C2-N1-Mo8= 87.76 H21-C2-N1-C24=276.42 N4-C3-C2-N1= 49.15 N4-C3-C2-H20=172.06 N4-C3-C2-H21=286.79 H22-C3-C2-N1=292.41 H22-C3-C2-H20= 55.32 H22-C3-C2-H21=170.04 H23-C3-C2-N1=172.84 H23-C3-C2-H20=295.74 H23-C3-C2-H21= 50.47 C5-N4-C3-C2= 78.66 C5-N4-C3-H22=195.66 C5-N4-C3-H23=315.02 Mo8-N4-C3-C2=320.70 Mo8-N4-C3-H22= 77.70 Mo8-N4-C3-H23=197.06 C11-N4-C3-C2=204.83 C11-N4-C3-H22=321.82 C11-N4-C3-H23= 81.19 C6-C5-N4-C3=205.34 C6-C5-N4-Mo8=322.92 C6-C5-N4-C11= 79.03 H18-C5-N4-C3=322.38 H18-C5-N4-Mo8= 79.96 H18-C5-N4-C11=196.08 H19-C5-N4-C3= 81.80 H19-C5-N4-Mo8=199.39 H19-C5-N4-C11=315.50 N7-C6-C5-N4= 47.97 N7-C6-C5-H18=291.01 N7-C6-C5-H19=171.65 H16-C6-C5-N4=170.80 H16-C6-C5-H18= 53.83 H16-C6-C5-H19=294.47 H17-C6-C5-N4=285.43 H17-C6-C5-H18=168.46 H17-C6-C5-H19= 49.10 Mo8-N7-C6-C5=325.73 Mo8-N7-C6-H16=206.28 Mo8-N7-C6-H17= 86.92 C35-N7-C6-C5=158.05 C35-N7-C6-H16= 38.60 C35-N7-C6-H17=279.24 N4-Mo8-N1-C2= 9.40 N4-Mo8-N1-C24=178.19 N7-Mo8-N1-C2=290.48 N7-Mo8-N1-C24= 99.27 N9-Mo8-N1-C2= 88.33 N9-Mo8-N1-C24=257.12 C10-Mo8-N1-C2= 61.74 C10-Mo8-N1-C24=230.53 H110-Mo8-N1-C2=162.05 H110-Mo8-N1-C24=330.84 N1-Mo8-N4-C3= 17.23 N1-Mo8-N4-C5=256.41 N1-Mo8-N4-C11=136.81 N7-Mo8-N4-C3=136.04 N7-Mo8-N4-C5= 15.22 N7-Mo8-N4-C11=255.62 N9-Mo8-N4-C3=256.69 N9-Mo8-N4-C5=135.88 N9-Mo8-N4-C11= 16.27 C10-Mo8-N4-C3=261.26 C10-Mo8-N4-C5=140.44 C10-Mo8-N4-C11= 20.84 H110-Mo8-N4-C3=267.08 H110-Mo8-N4-C5=146.26 H110-Mo8-N4-C11= 26.66 N1-Mo8-N7-C6= 89.88 N1-Mo8-N7-C35=254.16 N4-Mo8-N7-C6= 10.92 N4-Mo8-N7-C35=175.20 N9-Mo8-N7-C6=292.06 N9-Mo8-N7-C35= 96.34 C10-Mo8-N7-C6=321.93 C10-Mo8-N7-C35=126.21 H110-Mo8-N7-C6=213.91 H110-Mo8-N7-C35= 18.19 C10-N9-Mo8-N1=289.70 C10-N9-Mo8-N4= 8.47 C10-N9-Mo8-N7= 87.13 C10-N9-Mo8-H110=193.72 C46-N9-Mo8-N1=104.58 C46-N9-Mo8-N4=183.35 C46-N9-Mo8-N7=262.01 C46-N9-Mo8-C10=174.88 C46-N9-Mo8-H110= 8.59 Mo8-C10-N9-C46=184.87 C11-C10-N9-Mo8=329.76 C11-C10-N9-C46=154.63 H12-C10-N9-Mo8=210.34 H12-C10-N9-C46= 35.21 H13-C10-N9-Mo8= 90.05 H13-C10-N9-C46=274.92 CMA Distance (Angstroems) --------------------------- R(CMA): 2.4689 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 262 : : # shells 158 : : # electrons 257 : : 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 -140.0542122 -0.140054E+03 0.372E-04 2.41 0.0 T 2 -140.0542122 0.260533E-08 0.884E-04 2.41 10.8 T 3 -140.0542122 -0.311820E-08 0.299E-04 2.41 31.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0534293 -28.6653 ... ... ... ... 123 2.0000 -0.3698108 -10.0631 124 2.0000 -0.3677759 -10.0077 125 2.0000 -0.3224035 -8.7730 126 2.0000 -0.3144358 -8.5562 127 2.0000 -0.2999386 -8.1617 128 1.8005 -0.2646842 -7.2024 129 1.1995 -0.2620436 -7.1306 (HOMO) 130 -0.1733472 -4.7170 (LUMO) 131 -0.1587562 -4.3200 132 -0.1581783 -4.3042 133 -0.1563830 -4.2554 134 -0.1505898 -4.0978 ... ... ... 262 2.2647549 61.6271 ------------------------------------------------------------- HL-Gap 0.0886964 Eh 2.4136 eV Fermi-level -0.2405297 Eh -6.5451 eV SCC (total) 0 d, 0 h, 0 min, 0.116 sec SCC setup ... 0 min, 0.003 sec ( 2.421%) Dispersion ... 0 min, 0.002 sec ( 2.142%) classical contributions ... 0 min, 0.000 sec ( 0.204%) integral evaluation ... 0 min, 0.011 sec ( 9.717%) iterations ... 0 min, 0.040 sec ( 34.337%) molecular gradient ... 0 min, 0.058 sec ( 49.919%) printout ... 0 min, 0.001 sec ( 1.217%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.401328830568 Eh :: :: total w/o Gsasa/hb -138.364508743320 Eh :: :: gradient norm 0.000708700675 Eh/a0 :: :: HOMO-LUMO gap 2.413551481410 eV :: ::.................................................:: :: SCC energy -140.054212175996 Eh :: :: -> isotropic ES 0.075329275441 Eh :: :: -> anisotropic ES 0.023186869807 Eh :: :: -> anisotropic XC 0.072845415759 Eh :: :: -> dispersion -0.149484631926 Eh :: :: -> Gsolv -0.042208338068 Eh :: :: -> Gelec -0.005388250820 Eh :: :: -> Gsasa -0.041343967120 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.642930883573 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 : 0.00071 estimated CPU time 77.68 min estimated wall time 6.48 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.55 13.31 18.55 21.23 27.55 32.02 eigval : 36.27 39.89 45.93 47.47 57.06 60.05 eigval : 63.74 71.63 74.23 77.51 83.42 85.97 eigval : 94.44 97.23 107.54 110.43 118.87 126.44 eigval : 141.39 153.47 160.07 162.99 178.50 184.06 eigval : 189.54 197.55 207.33 213.72 218.86 221.81 eigval : 227.17 233.40 247.80 250.92 257.45 264.57 eigval : 281.24 284.61 292.04 301.13 306.88 315.12 eigval : 325.77 330.57 342.31 346.48 353.03 356.50 eigval : 360.87 378.74 384.47 389.84 399.31 411.91 eigval : 423.97 425.39 432.76 436.87 442.70 447.01 eigval : 467.42 478.66 490.39 497.35 516.78 523.01 eigval : 527.47 531.92 549.23 570.60 578.24 593.57 eigval : 626.35 628.16 635.42 666.12 668.25 732.07 eigval : 761.08 774.69 780.73 781.27 791.51 793.23 eigval : 796.27 802.69 808.87 811.56 824.00 840.94 eigval : 841.32 855.14 863.01 869.33 882.44 885.48 eigval : 896.01 899.35 902.27 909.86 912.43 930.28 eigval : 936.46 947.81 949.30 953.04 958.66 960.17 eigval : 966.95 968.90 970.15 972.55 975.83 977.33 eigval : 986.35 992.35 1011.65 1012.31 1017.21 1020.97 eigval : 1036.91 1043.34 1047.64 1048.78 1051.10 1053.75 eigval : 1056.43 1063.11 1071.19 1077.57 1078.98 1079.97 eigval : 1084.47 1089.01 1092.27 1095.20 1095.64 1097.76 eigval : 1100.82 1104.81 1105.58 1108.10 1113.32 1114.66 eigval : 1116.26 1123.21 1125.00 1136.88 1140.63 1141.71 eigval : 1148.39 1150.04 1153.60 1155.49 1159.34 1164.14 eigval : 1168.05 1170.82 1171.81 1180.21 1181.64 1193.15 eigval : 1197.35 1209.79 1211.64 1215.44 1222.37 1228.51 eigval : 1229.71 1232.53 1237.43 1239.31 1243.47 1244.29 eigval : 1247.20 1248.91 1249.56 1250.98 1251.87 1252.49 eigval : 1254.98 1256.65 1258.92 1259.58 1269.64 1271.38 eigval : 1276.94 1277.77 1280.75 1290.72 1298.14 1299.10 eigval : 1304.44 1313.26 1321.25 1324.04 1326.24 1328.21 eigval : 1333.03 1333.62 1334.72 1335.77 1337.59 1339.06 eigval : 1340.97 1342.96 1343.96 1344.30 1345.09 1346.10 eigval : 1348.18 1349.68 1352.30 1354.74 1356.10 1357.18 eigval : 1363.29 1365.57 1366.90 1399.68 1429.58 1430.55 eigval : 1436.56 1444.90 1450.54 1453.53 1455.29 1458.11 eigval : 1470.29 1471.60 1473.61 1475.53 1477.16 1479.90 eigval : 1481.28 1484.05 1484.49 1486.42 1488.48 1490.18 eigval : 1492.22 1494.79 1496.19 1496.80 1497.96 1502.84 eigval : 1507.13 1508.14 1508.30 1512.14 1514.37 1519.94 eigval : 2459.36 2719.70 2741.14 2749.39 2857.71 2857.89 eigval : 2861.37 2871.38 2876.54 2884.63 2899.78 2902.30 eigval : 2934.46 2939.59 2939.81 2942.89 2944.03 2945.19 eigval : 2948.92 2949.79 2950.72 2951.13 2953.24 2953.52 eigval : 2954.35 2955.43 2956.74 2956.89 2957.33 2958.23 eigval : 2958.52 2959.98 2960.20 2961.69 2964.97 2965.09 eigval : 2966.80 2967.60 2970.89 2971.07 2971.74 2971.95 eigval : 2971.99 2972.33 2976.62 2976.80 2976.98 2977.90 eigval : 2978.60 2978.98 2981.32 2982.52 2982.88 2986.00 eigval : 2986.25 2986.65 2987.08 2987.27 2987.64 2990.39 eigval : 2991.63 2992.68 2996.10 2998.30 3006.21 3017.33 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0534291 -28.6653 ... ... ... ... 117 2.0000 -0.4026558 -10.9568 118 2.0000 -0.3997468 -10.8777 119 2.0000 -0.3992541 -10.8643 120 2.0000 -0.3954785 -10.7615 121 2.0000 -0.3939537 -10.7200 122 2.0000 -0.3841302 -10.4527 123 2.0000 -0.3698104 -10.0631 124 2.0000 -0.3677756 -10.0077 125 2.0000 -0.3224030 -8.7730 126 2.0000 -0.3144354 -8.5562 127 2.0000 -0.2999383 -8.1617 128 1.8005 -0.2646830 -7.2024 129 1.1995 -0.2620428 -7.1305 (HOMO) 130 -0.1733465 -4.7170 (LUMO) 131 -0.1587556 -4.3200 132 -0.1581803 -4.3043 133 -0.1563828 -4.2554 134 -0.1505891 -4.0977 135 -0.1474302 -4.0118 136 -0.0176891 -0.4813 137 0.0141438 0.3849 138 0.0161847 0.4404 139 0.0164419 0.4474 140 0.0191232 0.5204 ... ... ... 262 2.2647556 61.6271 ------------------------------------------------------------- HL-Gap 0.0886963 Eh 2.4135 eV Fermi-level -0.2405288 Eh -6.5451 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.306 27.864 7.840 2 6 C 3.914 0.045 19.764 6.319 3 6 C 3.917 0.006 20.421 6.423 4 7 N 3.568 -0.026 21.751 6.927 5 6 C 3.907 0.006 20.421 6.423 6 6 C 3.917 0.042 19.817 6.327 7 7 N 2.674 -0.291 27.503 7.789 8 42 Mo 5.273 -0.025 399.827 41.126 9 7 N 2.693 -0.284 27.321 7.763 10 6 C 3.920 0.045 19.756 6.317 11 6 C 3.930 0.005 20.433 6.424 12 1 H 0.923 0.010 2.898 2.662 13 1 H 0.922 0.011 2.875 2.652 14 1 H 0.924 0.061 2.190 2.314 15 1 H 0.923 0.025 2.652 2.547 16 1 H 0.923 0.010 2.892 2.659 17 1 H 0.922 0.005 2.977 2.698 18 1 H 0.924 0.061 2.182 2.310 19 1 H 0.923 0.022 2.697 2.568 20 1 H 0.924 0.014 2.821 2.627 21 1 H 0.922 0.001 3.041 2.727 22 1 H 0.924 0.065 2.140 2.288 23 1 H 0.923 0.020 2.730 2.584 24 6 C 3.851 0.088 19.096 6.215 25 6 C 3.804 -0.065 21.744 6.639 26 6 C 3.802 -0.056 21.582 6.614 27 6 C 3.827 -0.058 21.596 6.612 28 6 C 3.714 0.036 20.085 6.403 29 17 Cl 0.913 -0.242 106.821 15.812 30 6 C 3.812 -0.068 21.788 6.644 31 6 C 3.804 -0.054 21.541 6.607 32 6 C 3.805 -0.057 21.592 6.615 33 6 C 3.804 -0.054 21.542 6.608 34 6 C 3.807 -0.061 21.665 6.626 35 6 C 3.858 0.086 19.119 6.219 36 6 C 3.805 -0.069 21.819 6.650 37 6 C 3.802 -0.060 21.653 6.625 38 6 C 3.827 -0.056 21.558 6.607 39 6 C 3.714 0.035 20.109 6.407 40 17 Cl 0.913 -0.250 107.084 15.831 41 6 C 3.814 -0.062 21.675 6.627 42 6 C 3.806 -0.057 21.586 6.614 43 6 C 3.806 -0.052 21.505 6.602 44 6 C 3.806 -0.048 21.426 6.589 45 6 C 3.812 -0.059 21.631 6.620 46 6 C 3.914 0.088 19.068 6.206 47 6 C 3.804 -0.066 21.767 6.642 48 6 C 3.801 -0.058 21.624 6.621 49 6 C 3.826 -0.059 21.614 6.615 50 6 C 3.713 0.034 20.128 6.410 51 17 Cl 0.911 -0.246 106.922 15.819 52 6 C 3.808 -0.060 21.643 6.623 53 6 C 3.805 -0.053 21.529 6.606 54 6 C 3.803 -0.058 21.611 6.618 55 6 C 3.801 -0.058 21.623 6.621 56 6 C 3.968 -0.055 21.488 6.586 57 1 H 0.924 0.017 2.772 2.604 58 1 H 0.925 0.032 2.564 2.504 59 1 H 0.924 0.057 2.239 2.340 60 1 H 0.924 0.035 2.523 2.484 61 1 H 0.924 0.045 2.388 2.416 62 1 H 0.924 0.050 2.315 2.380 63 1 H 0.925 0.067 2.123 2.279 64 1 H 0.925 0.062 2.172 2.305 65 1 H 0.924 0.063 2.160 2.299 66 1 H 0.925 0.048 2.339 2.392 67 1 H 0.924 0.029 2.596 2.520 68 1 H 0.924 0.030 2.593 2.518 69 1 H 0.924 0.024 2.672 2.556 70 1 H 0.924 0.035 2.511 2.478 71 1 H 0.924 0.026 2.647 2.544 72 1 H 0.924 0.022 2.709 2.574 73 1 H 0.924 0.013 2.845 2.638 74 1 H 0.924 0.036 2.497 2.471 75 1 H 0.924 0.020 2.730 2.584 76 1 H 0.924 0.023 2.686 2.563 77 1 H 0.924 0.037 2.490 2.468 78 1 H 0.924 0.073 2.048 2.238 79 1 H 0.924 0.048 2.341 2.393 80 1 H 0.924 0.043 2.404 2.424 81 1 H 0.925 0.067 2.113 2.273 82 1 H 0.925 0.070 2.088 2.260 83 1 H 0.924 0.053 2.282 2.362 84 1 H 0.924 0.030 2.585 2.514 85 1 H 0.924 0.030 2.591 2.517 86 1 H 0.924 0.078 1.999 2.211 87 1 H 0.924 0.025 2.666 2.553 88 1 H 0.924 0.028 2.610 2.527 89 1 H 0.924 0.037 2.485 2.465 90 1 H 0.924 0.018 2.757 2.596 91 1 H 0.924 0.013 2.835 2.633 92 1 H 0.924 0.022 2.697 2.568 93 1 H 0.924 0.040 2.454 2.450 94 1 H 0.924 0.024 2.667 2.554 95 1 H 0.924 0.042 2.418 2.432 96 1 H 0.924 0.043 2.409 2.427 97 1 H 0.924 0.049 2.327 2.386 98 1 H 0.924 0.053 2.288 2.365 99 1 H 0.925 0.071 2.074 2.252 100 1 H 0.925 0.065 2.138 2.287 101 1 H 0.924 0.022 2.708 2.573 102 1 H 0.924 0.031 2.572 2.508 103 1 H 0.924 0.057 2.239 2.340 104 1 H 0.924 0.022 2.705 2.572 105 1 H 0.924 0.030 2.590 2.517 106 1 H 0.924 0.033 2.538 2.491 107 1 H 0.924 0.039 2.459 2.452 108 1 H 0.924 0.046 2.371 2.408 109 1 H 0.924 0.057 2.235 2.338 110 1 H 1.523 0.118 1.619 1.986 Mol. C6AA /au·bohr⁶ : 115212.685400 Mol. C8AA /au·bohr⁸ : 3072150.366790 Mol. α(0) /au : 516.258310 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 3.184 -- 2 C 1.010 24 C 0.999 8 Mo 0.926 2 6 C 3.992 -- 1 N 1.010 3 C 0.986 20 H 0.956 21 H 0.940 3 6 C 3.974 -- 2 C 0.986 4 N 0.971 23 H 0.966 22 H 0.951 4 7 N 3.546 -- 5 C 0.974 11 C 0.974 3 C 0.971 8 Mo 0.526 5 6 C 3.973 -- 6 C 0.985 4 N 0.974 19 H 0.966 18 H 0.949 6 6 C 3.993 -- 7 N 1.013 5 C 0.985 16 H 0.954 17 H 0.944 7 7 N 3.195 -- 6 C 1.013 35 C 1.010 8 Mo 0.924 8 42 Mo 4.744 -- 9 N 0.999 1 N 0.926 7 N 0.924 4 N 0.526 110 H 0.152 56 C 0.138 9 7 N 3.254 -- 10 C 1.013 8 Mo 0.999 46 C 0.994 10 6 C 3.992 -- 9 N 1.013 11 C 0.983 12 H 0.959 13 H 0.945 11 6 C 3.976 -- 10 C 0.983 4 N 0.974 15 H 0.967 14 H 0.953 12 1 H 0.999 -- 10 C 0.959 13 1 H 0.999 -- 10 C 0.945 14 1 H 0.996 -- 11 C 0.953 15 1 H 0.999 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.954 17 1 H 0.999 -- 6 C 0.944 18 1 H 0.996 -- 5 C 0.949 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.999 -- 2 C 0.956 21 1 H 0.999 -- 2 C 0.940 22 1 H 0.995 -- 3 C 0.951 23 1 H 0.999 -- 3 C 0.966 24 6 C 3.982 -- 1 N 0.999 30 C 0.976 34 C 0.962 25 C 0.962 25 6 C 3.993 -- 26 C 1.007 58 H 0.971 57 H 0.969 24 C 0.962 26 6 C 3.993 -- 25 C 1.007 27 C 1.006 60 H 0.975 59 H 0.958 27 6 C 3.991 -- 28 C 1.017 26 C 1.006 61 H 0.974 62 H 0.966 28 6 C 3.924 -- 27 C 1.017 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.976 -- 28 C 0.929 30 6 C 3.990 -- 31 C 1.006 24 C 0.976 66 H 0.955 65 H 0.919 31 6 C 3.997 -- 32 C 1.009 30 C 1.006 68 H 0.977 67 H 0.973 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.978 70 H 0.975 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.977 71 H 0.976 34 6 C 3.992 -- 33 C 1.008 73 H 0.975 74 H 0.963 24 C 0.962 35 6 C 3.982 -- 7 N 1.010 41 C 0.975 45 C 0.961 36 C 0.954 36 6 C 3.992 -- 37 C 1.009 75 H 0.976 76 H 0.974 35 C 0.954 37 6 C 3.991 -- 36 C 1.009 38 C 0.998 77 H 0.974 78 H 0.934 38 6 C 3.991 -- 39 C 1.016 37 C 0.998 80 H 0.975 79 H 0.970 39 6 C 3.918 -- 38 C 1.016 81 H 0.978 82 H 0.978 40 Cl 0.927 40 17 Cl 0.969 -- 39 C 0.927 41 6 C 3.996 -- 42 C 1.004 84 H 0.975 35 C 0.975 83 H 0.936 42 6 C 3.987 -- 43 C 1.010 41 C 1.004 85 H 0.974 86 H 0.906 43 6 C 3.998 -- 42 C 1.010 44 C 1.009 87 H 0.977 88 H 0.975 44 6 C 3.998 -- 45 C 1.010 43 C 1.009 90 H 0.977 89 H 0.967 45 6 C 3.993 -- 44 C 1.010 92 H 0.975 91 H 0.968 35 C 0.961 46 6 C 3.979 -- 9 N 0.994 56 C 0.966 52 C 0.964 47 C 0.961 47 6 C 3.993 -- 48 C 1.007 94 H 0.972 93 H 0.964 46 C 0.961 48 6 C 3.995 -- 47 C 1.007 49 C 1.005 96 H 0.973 95 H 0.970 49 6 C 3.991 -- 50 C 1.018 48 C 1.005 97 H 0.975 98 H 0.963 50 6 C 3.923 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.929 51 17 Cl 0.973 -- 50 C 0.929 52 6 C 3.995 -- 53 C 1.009 101 H 0.973 102 H 0.970 46 C 0.964 53 6 C 3.996 -- 52 C 1.009 54 C 1.007 104 H 0.978 103 H 0.946 54 6 C 3.997 -- 53 C 1.007 55 C 1.002 105 H 0.981 106 H 0.975 55 6 C 3.994 -- 56 C 1.007 54 C 1.002 107 H 0.976 108 H 0.970 56 6 C 3.982 -- 55 C 1.007 46 C 0.966 109 H 0.952 110 H 0.809 8 Mo 0.138 57 1 H 1.000 -- 25 C 0.969 58 1 H 0.998 -- 25 C 0.971 59 1 H 0.997 -- 26 C 0.958 60 1 H 0.999 -- 26 C 0.975 61 1 H 0.998 -- 27 C 0.974 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.996 -- 28 C 0.978 64 1 H 0.996 -- 28 C 0.979 65 1 H 0.996 -- 30 C 0.919 66 1 H 0.997 -- 30 C 0.955 67 1 H 0.997 -- 31 C 0.973 68 1 H 0.999 -- 31 C 0.977 69 1 H 0.999 -- 32 C 0.978 70 1 H 0.999 -- 32 C 0.975 71 1 H 0.999 -- 33 C 0.976 72 1 H 0.999 -- 33 C 0.977 73 1 H 1.000 -- 34 C 0.975 74 1 H 0.998 -- 34 C 0.963 75 1 H 0.999 -- 36 C 0.976 76 1 H 0.999 -- 36 C 0.974 77 1 H 0.998 -- 37 C 0.974 78 1 H 0.994 -- 37 C 0.934 79 1 H 0.997 -- 38 C 0.970 80 1 H 0.998 -- 38 C 0.975 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.997 -- 41 C 0.936 84 1 H 0.998 -- 41 C 0.975 85 1 H 0.998 -- 42 C 0.974 86 1 H 0.994 -- 42 C 0.906 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.996 -- 43 C 0.975 89 1 H 0.998 -- 44 C 0.967 90 1 H 0.999 -- 44 C 0.977 91 1 H 1.000 -- 45 C 0.968 92 1 H 0.999 -- 45 C 0.975 93 1 H 0.998 -- 47 C 0.964 94 1 H 0.999 -- 47 C 0.972 95 1 H 0.998 -- 48 C 0.970 96 1 H 0.998 -- 48 C 0.973 97 1 H 0.997 -- 49 C 0.975 98 1 H 0.997 -- 49 C 0.963 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.973 102 1 H 0.998 -- 52 C 0.970 103 1 H 0.996 -- 53 C 0.946 104 1 H 0.999 -- 53 C 0.978 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.999 -- 54 C 0.975 107 1 H 0.998 -- 55 C 0.976 108 1 H 0.996 -- 55 C 0.970 109 1 H 0.996 -- 56 C 0.952 110 1 H 0.988 -- 56 C 0.809 8 Mo 0.152 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.274 1.490 -0.974 full: 0.338 0.557 -1.201 3.474 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 21.526 -19.379 -3.241 7.170 46.131 -18.286 q+dip: 18.954 -10.317 7.922 8.838 38.589 -26.876 full: 17.641 -9.133 9.576 8.911 37.631 -27.217 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 757.2559960 center of mass at/Å : -3.7433575 -4.4799876 4.6064323 moments of inertia/u·Å² : 0.6960937E+04 0.1054617E+05 0.1343993E+05 rotational constants/cm⁻¹ : 0.2421748E-02 0.1598460E-02 0.1254295E-02 * 109 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4497552 2 6 C 3 6 C 1.5264167 3 6 C 4 7 N 1.4564253 4 7 N 5 6 C 1.4563126 5 6 C 6 6 C 1.5264094 6 6 C 7 7 N 1.4477485 1 7 N 8 42 Mo 2.0145396 4 7 N 8 42 Mo 2.1068433 (max) 7 7 N 8 42 Mo 2.0112186 8 42 Mo 9 7 N 1.9274249 9 7 N 10 6 C 1.4394435 4 7 N 11 6 C 1.4629451 10 6 C 11 6 C 1.5339854 10 6 C 12 1 H 1.1008127 10 6 C 13 1 H 1.1072670 11 6 C 14 1 H 1.0930276 11 6 C 15 1 H 1.0997408 6 6 C 16 1 H 1.0989975 6 6 C 17 1 H 1.1070262 5 6 C 18 1 H 1.0936951 5 6 C 19 1 H 1.1007918 2 6 C 20 1 H 1.0970497 2 6 C 21 1 H 1.1090607 3 6 C 22 1 H 1.0928819 3 6 C 23 1 H 1.1005284 1 7 N 24 6 C 1.4572410 25 6 C 26 6 C 1.5280598 26 6 C 27 6 C 1.5272891 27 6 C 28 6 C 1.5187069 28 6 C 29 17 Cl 1.7911247 24 6 C 30 6 C 1.5381705 30 6 C 31 6 C 1.5268484 31 6 C 32 6 C 1.5233543 32 6 C 33 6 C 1.5229784 33 6 C 34 6 C 1.5249256 7 7 N 35 6 C 1.4496891 36 6 C 37 6 C 1.5250762 37 6 C 38 6 C 1.5297810 38 6 C 39 6 C 1.5190714 39 6 C 40 17 Cl 1.7955088 35 6 C 41 6 C 1.5382827 41 6 C 42 6 C 1.5243128 42 6 C 43 6 C 1.5223973 43 6 C 44 6 C 1.5228781 44 6 C 45 6 C 1.5227000 9 7 N 46 6 C 1.4498683 47 6 C 48 6 C 1.5266234 48 6 C 49 6 C 1.5290212 49 6 C 50 6 C 1.5187169 50 6 C 51 17 Cl 1.7954201 52 6 C 53 6 C 1.5203733 53 6 C 54 6 C 1.5291697 54 6 C 55 6 C 1.5354224 46 6 C 56 6 C 1.5465369 55 6 C 56 6 C 1.5243847 25 6 C 57 1 H 1.0926041 25 6 C 58 1 H 1.0889955 26 6 C 59 1 H 1.0919795 26 6 C 60 1 H 1.0911290 27 6 C 61 1 H 1.0927377 27 6 C 62 1 H 1.0933731 28 6 C 63 1 H 1.0896147 28 6 C 64 1 H 1.0900313 30 6 C 65 1 H 1.0946141 30 6 C 66 1 H 1.0886061 (min) 31 6 C 67 1 H 1.0925416 31 6 C 68 1 H 1.0930048 32 6 C 69 1 H 1.0929940 32 6 C 70 1 H 1.0917278 33 6 C 71 1 H 1.0922643 33 6 C 72 1 H 1.0937188 34 6 C 73 1 H 1.0931000 34 6 C 74 1 H 1.0930851 36 6 C 75 1 H 1.0915454 36 6 C 76 1 H 1.0923143 37 6 C 77 1 H 1.0912527 37 6 C 78 1 H 1.0972910 38 6 C 79 1 H 1.0922106 38 6 C 80 1 H 1.0924359 39 6 C 81 1 H 1.0886673 39 6 C 82 1 H 1.0897890 41 6 C 83 1 H 1.0937646 41 6 C 84 1 H 1.0929079 42 6 C 85 1 H 1.0929014 42 6 C 86 1 H 1.0978210 43 6 C 87 1 H 1.0929308 43 6 C 88 1 H 1.0939782 44 6 C 89 1 H 1.0940488 44 6 C 90 1 H 1.0934165 45 6 C 91 1 H 1.0915909 45 6 C 92 1 H 1.0930796 47 6 C 93 1 H 1.0922403 47 6 C 94 1 H 1.0934834 48 6 C 95 1 H 1.0905567 48 6 C 96 1 H 1.0903682 49 6 C 97 1 H 1.0921391 49 6 C 98 1 H 1.0928626 50 6 C 99 1 H 1.0896092 50 6 C 100 1 H 1.0896336 52 6 C 101 1 H 1.0919033 52 6 C 102 1 H 1.0909802 53 6 C 103 1 H 1.0946142 53 6 C 104 1 H 1.0919697 54 6 C 105 1 H 1.0926514 54 6 C 106 1 H 1.0909441 55 6 C 107 1 H 1.0921109 55 6 C 108 1 H 1.0915916 56 6 C 109 1 H 1.0910287 56 6 C 110 1 H 1.1332427 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0942557 1.1332427 1.0886061 6 C 6 C 27 1.5271071 1.5465369 1.5187069 6 C 7 N 9 1.4521587 1.4629451 1.4394435 6 C 17 Cl 3 1.7940179 1.7955088 1.7911247 7 N 42 Mo 4 2.0150066 2.1068433 1.9274249 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.55 13.31 18.55 21.23 27.55 32.02 eigval : 36.27 39.89 45.93 47.47 57.06 60.05 eigval : 63.74 71.63 74.23 77.51 83.42 85.97 eigval : 94.44 97.23 107.54 110.43 118.87 126.44 eigval : 141.39 153.47 160.07 162.99 178.50 184.06 eigval : 189.54 197.55 207.33 213.72 218.86 221.81 eigval : 227.17 233.40 247.80 250.92 257.45 264.57 eigval : 281.24 284.61 292.04 301.13 306.88 315.12 eigval : 325.77 330.57 342.31 346.48 353.03 356.50 eigval : 360.87 378.74 384.47 389.84 399.31 411.91 eigval : 423.97 425.39 432.76 436.87 442.70 447.01 eigval : 467.42 478.66 490.39 497.35 516.78 523.01 eigval : 527.47 531.92 549.23 570.60 578.24 593.57 eigval : 626.35 628.16 635.42 666.12 668.25 732.07 eigval : 761.08 774.69 780.73 781.27 791.51 793.23 eigval : 796.27 802.69 808.87 811.56 824.00 840.94 eigval : 841.32 855.14 863.01 869.33 882.44 885.48 eigval : 896.01 899.35 902.27 909.86 912.43 930.28 eigval : 936.46 947.81 949.30 953.04 958.66 960.17 eigval : 966.95 968.90 970.15 972.55 975.83 977.33 eigval : 986.35 992.35 1011.65 1012.31 1017.21 1020.97 eigval : 1036.91 1043.34 1047.64 1048.78 1051.10 1053.75 eigval : 1056.43 1063.11 1071.19 1077.57 1078.98 1079.97 eigval : 1084.47 1089.01 1092.27 1095.20 1095.64 1097.76 eigval : 1100.82 1104.81 1105.58 1108.10 1113.32 1114.66 eigval : 1116.26 1123.21 1125.00 1136.88 1140.63 1141.71 eigval : 1148.39 1150.04 1153.60 1155.49 1159.34 1164.14 eigval : 1168.05 1170.82 1171.81 1180.21 1181.64 1193.15 eigval : 1197.35 1209.79 1211.64 1215.44 1222.37 1228.51 eigval : 1229.71 1232.53 1237.43 1239.31 1243.47 1244.29 eigval : 1247.20 1248.91 1249.56 1250.98 1251.87 1252.49 eigval : 1254.98 1256.65 1258.92 1259.58 1269.64 1271.38 eigval : 1276.94 1277.77 1280.75 1290.72 1298.14 1299.10 eigval : 1304.44 1313.26 1321.25 1324.04 1326.24 1328.21 eigval : 1333.03 1333.62 1334.72 1335.77 1337.59 1339.06 eigval : 1340.97 1342.96 1343.96 1344.30 1345.09 1346.10 eigval : 1348.18 1349.68 1352.30 1354.74 1356.10 1357.18 eigval : 1363.29 1365.57 1366.90 1399.68 1429.58 1430.55 eigval : 1436.56 1444.90 1450.54 1453.53 1455.29 1458.11 eigval : 1470.29 1471.60 1473.61 1475.53 1477.16 1479.90 eigval : 1481.28 1484.05 1484.49 1486.42 1488.48 1490.18 eigval : 1492.22 1494.79 1496.19 1496.80 1497.96 1502.84 eigval : 1507.13 1508.14 1508.30 1512.14 1514.37 1519.94 eigval : 2459.36 2719.70 2741.14 2749.39 2857.71 2857.89 eigval : 2861.37 2871.38 2876.54 2884.63 2899.78 2902.30 eigval : 2934.46 2939.59 2939.81 2942.89 2944.03 2945.19 eigval : 2948.92 2949.79 2950.72 2951.13 2953.24 2953.52 eigval : 2954.35 2955.43 2956.74 2956.89 2957.33 2958.23 eigval : 2958.52 2959.98 2960.20 2961.69 2964.97 2965.09 eigval : 2966.80 2967.60 2970.89 2971.07 2971.74 2971.95 eigval : 2971.99 2972.33 2976.62 2976.80 2976.98 2977.90 eigval : 2978.60 2978.98 2981.32 2982.52 2982.88 2986.00 eigval : 2986.25 2986.65 2987.08 2987.27 2987.64 2990.39 eigval : 2991.63 2992.68 2996.10 2998.30 3006.21 3017.33 reduced masses (amu) 1: 23.72 2: 24.34 3: 19.55 4: 18.87 5: 22.13 6: 23.51 7: 20.44 8: 26.43 9: 27.89 10: 23.72 11: 22.44 12: 25.05 13: 18.30 14: 18.68 15: 14.06 16: 14.77 17: 21.18 18: 18.47 19: 15.78 20: 17.69 21: 11.52 22: 18.43 23: 15.26 24: 24.75 25: 11.39 26: 11.40 27: 20.69 28: 14.93 29: 13.87 30: 16.25 31: 12.70 32: 8.04 33: 10.59 34: 14.36 35: 11.11 36: 16.60 37: 14.40 38: 9.71 39: 14.01 40: 11.04 41: 16.40 42: 24.13 43: 20.37 44: 12.35 45: 19.29 46: 20.85 47: 15.38 48: 11.80 49: 12.89 50: 8.02 51: 11.49 52: 12.50 53: 10.13 54: 13.40 55: 15.64 56: 18.93 57: 13.64 58: 11.04 59: 9.03 60: 9.92 61: 8.55 62: 11.78 63: 12.31 64: 10.32 65: 10.84 66: 14.61 67: 10.08 68: 10.68 69: 11.16 70: 10.28 71: 9.79 72: 8.57 73: 9.67 74: 9.61 75: 9.60 76: 8.87 77: 9.27 78: 8.61 79: 9.19 80: 9.97 81: 10.39 82: 11.49 83: 9.33 84: 6.93 85: 8.34 86: 10.22 87: 8.31 88: 15.78 89: 15.80 90: 13.52 91: 8.80 92: 5.03 93: 3.75 94: 7.31 95: 6.77 96: 3.34 97: 4.35 98: 7.52 99: 5.11 100: 4.57 101: 4.31 102: 5.29 103: 5.04 104: 5.91 105: 6.13 106: 5.48 107: 6.22 108: 5.80 109: 6.20 110: 5.66 111: 7.44 112: 7.75 113: 7.52 114: 7.47 115: 7.68 116: 5.20 117: 7.27 118: 4.82 119: 7.74 120: 7.09 121: 6.93 122: 7.72 123: 7.45 124: 7.47 125: 7.71 126: 7.31 127: 5.99 128: 6.60 129: 7.87 130: 7.52 131: 8.12 132: 8.26 133: 7.50 134: 7.41 135: 7.09 136: 6.83 137: 7.64 138: 7.49 139: 7.30 140: 8.11 141: 7.46 142: 4.98 143: 7.76 144: 5.82 145: 5.70 146: 6.24 147: 7.51 148: 8.18 149: 4.61 150: 6.74 151: 7.10 152: 5.74 153: 5.93 154: 7.78 155: 7.70 156: 7.59 157: 6.61 158: 7.48 159: 7.77 160: 4.55 161: 5.90 162: 6.78 163: 5.84 164: 7.28 165: 6.89 166: 6.13 167: 6.00 168: 6.95 169: 7.27 170: 7.57 171: 7.38 172: 5.29 173: 5.05 174: 5.31 175: 3.73 176: 5.51 177: 5.52 178: 4.87 179: 5.03 180: 4.60 181: 5.42 182: 3.43 183: 3.58 184: 3.78 185: 3.82 186: 4.75 187: 4.01 188: 3.70 189: 3.46 190: 3.12 191: 3.65 192: 5.26 193: 3.36 194: 3.50 195: 3.65 196: 3.74 197: 2.61 198: 3.69 199: 4.15 200: 2.66 201: 2.84 202: 3.40 203: 3.77 204: 4.00 205: 4.61 206: 5.08 207: 4.38 208: 3.99 209: 4.64 210: 4.05 211: 4.35 212: 4.32 213: 4.41 214: 4.11 215: 4.08 216: 4.24 217: 4.28 218: 4.90 219: 4.60 220: 4.63 221: 4.65 222: 4.80 223: 3.93 224: 4.05 225: 5.07 226: 5.06 227: 5.24 228: 4.83 229: 4.70 230: 5.00 231: 4.78 232: 1.94 233: 1.98 234: 1.98 235: 2.01 236: 1.97 237: 1.87 238: 1.96 239: 1.94 240: 2.02 241: 1.95 242: 1.93 243: 1.93 244: 1.91 245: 1.88 246: 1.92 247: 1.95 248: 1.93 249: 1.89 250: 1.90 251: 2.00 252: 1.96 253: 1.91 254: 1.89 255: 1.92 256: 1.87 257: 1.86 258: 1.82 259: 1.91 260: 1.91 261: 1.98 262: 1.89 263: 1.90 264: 1.81 265: 1.71 266: 1.74 267: 1.77 268: 1.79 269: 1.69 270: 1.60 271: 1.72 272: 1.72 273: 1.59 274: 1.72 275: 1.62 276: 1.75 277: 1.74 278: 1.83 279: 1.89 280: 1.86 281: 1.87 282: 1.94 283: 1.89 284: 1.81 285: 1.76 286: 1.76 287: 1.84 288: 1.93 289: 1.85 290: 1.78 291: 1.66 292: 1.91 293: 1.72 294: 1.81 295: 1.88 296: 1.85 297: 1.74 298: 1.72 299: 1.82 300: 1.92 301: 1.55 302: 1.75 303: 1.82 304: 1.53 305: 1.72 306: 1.60 307: 1.58 308: 1.54 309: 1.53 310: 1.73 311: 1.68 312: 1.75 313: 1.58 314: 1.68 315: 1.70 316: 1.51 317: 1.74 318: 1.66 319: 1.74 320: 1.65 321: 1.53 322: 1.77 323: 1.63 324: 1.56 325: 1.78 326: 1.86 327: 1.78 328: 1.53 329: 1.63 330: 1.69 IR intensities (km·mol⁻¹) 1: 0.10 2: 0.08 3: 0.06 4: 0.03 5: 0.03 6: 0.02 7: 0.72 8: 0.19 9: 0.78 10: 0.07 11: 0.86 12: 0.40 13: 1.76 14: 0.90 15: 1.64 16: 1.96 17: 3.39 18: 4.13 19: 1.25 20: 0.81 21: 0.15 22: 0.68 23: 0.04 24: 2.95 25: 3.33 26: 0.69 27: 1.94 28: 0.18 29: 1.53 30: 0.45 31: 3.96 32: 0.03 33: 1.20 34: 3.65 35: 3.02 36: 5.67 37: 2.49 38: 2.44 39: 6.84 40: 3.75 41: 0.59 42: 1.70 43: 3.12 44: 0.75 45: 0.94 46: 5.50 47: 9.66 48: 2.84 49: 8.86 50: 0.17 51: 23.25 52: 3.13 53: 27.16 54: 2.39 55: 11.08 56: 5.28 57: 38.07 58: 9.19 59: 1.85 60: 10.10 61: 2.58 62: 16.48 63: 11.04 64: 7.34 65: 8.09 66: 12.41 67: 0.19 68: 8.73 69: 0.58 70: 0.35 71: 0.76 72: 4.36 73: 3.24 74: 2.71 75: 11.56 76: 2.76 77: 5.63 78: 11.70 79: 3.35 80: 17.98 81: 8.27 82: 31.51 83: 2.32 84: 1.43 85: 3.13 86: 7.67 87: 3.73 88: 0.75 89: 1.21 90: 0.99 91: 8.03 92: 11.08 93: 1.95 94: 11.27 95: 17.40 96: 13.28 97: 19.00 98: 5.48 99: 5.99 100: 1.87 101: 8.45 102: 6.91 103: 2.92 104: 17.15 105: 23.51 106: 1.89 107: 13.52 108: 4.03 109: 2.74 110: 0.85 111: 3.17 112: 0.46 113: 2.81 114: 6.50 115: 2.54 116: 2.88 117: 8.60 118: 6.56 119: 5.46 120: 3.91 121: 6.38 122: 13.98 123: 4.72 124: 6.99 125: 2.37 126: 7.00 127: 1.77 128: 17.53 129: 45.06 130: 34.36 131: 65.65 132: 24.83 133: 16.77 134: 1.21 135: 7.92 136: 7.86 137: 6.01 138: 3.15 139: 9.16 140: 45.45 141: 14.93 142: 0.58 143: 5.23 144: 3.98 145: 13.74 146: 4.61 147: 9.00 148: 7.58 149: 5.35 150: 14.44 151: 4.11 152: 1.83 153: 3.22 154: 8.63 155: 14.95 156: 10.47 157: 3.11 158: 37.82 159: 27.53 160: 9.29 161: 5.28 162: 23.96 163: 13.68 164: 5.55 165: 25.56 166: 27.59 167: 9.10 168: 4.07 169: 72.90 170: 21.90 171: 2.79 172: 25.46 173: 12.16 174: 13.23 175: 3.17 176: 4.76 177: 15.21 178: 6.16 179: 15.31 180: 18.35 181: 5.13 182: 8.71 183: 0.70 184: 4.43 185: 2.23 186: 9.37 187: 10.41 188: 6.37 189: 6.15 190: 3.61 191: 11.01 192: 15.57 193: 1.28 194: 7.17 195: 26.28 196: 12.56 197: 18.23 198: 6.95 199: 3.54 200: 14.80 201: 5.47 202: 2.09 203: 2.08 204: 26.98 205: 16.00 206: 7.61 207: 3.47 208: 13.52 209: 4.22 210: 21.77 211: 7.65 212: 11.18 213: 4.10 214: 1.10 215: 7.99 216: 12.50 217: 5.46 218: 6.60 219: 2.94 220: 0.06 221: 3.67 222: 1.69 223: 9.65 224: 11.30 225: 9.95 226: 5.92 227: 2.93 228: 2.03 229: 5.36 230: 8.40 231: 2.15 232: 11.00 233: 2.05 234: 1.83 235: 0.93 236: 0.21 237: 1.12 238: 0.45 239: 0.21 240: 1.75 241: 0.81 242: 1.42 243: 2.53 244: 3.16 245: 0.30 246: 0.57 247: 4.02 248: 5.12 249: 0.72 250: 7.13 251: 1.38 252: 0.65 253: 3.22 254: 3.16 255: 2.17 256: 8.16 257: 6.55 258: 13.79 259: 3.62 260: 4.73 261: 0.24 262: 2.79 263: 12.88 264: 5.41 265:257.21 266:165.52 267:139.43 268:141.73 269: 35.31 270:139.79 271:172.62 272:249.50 273:227.11 274: 23.87 275:155.28 276: 3.11 277: 26.59 278: 6.11 279: 33.26 280: 11.96 281: 87.95 282: 20.01 283: 16.57 284: 88.82 285: 97.14 286: 39.22 287: 41.58 288: 66.79 289:162.49 290: 19.77 291: 5.40 292: 17.38 293: 29.80 294: 47.77 295: 29.38 296: 28.06 297:300.57 298: 39.03 299: 26.29 300: 18.23 301:180.36 302: 7.70 303:102.08 304: 84.54 305:102.20 306: 11.81 307: 17.29 308: 97.47 309: 26.93 310:172.00 311: 32.33 312:103.11 313: 90.94 314:129.46 315: 21.14 316: 9.42 317: 25.86 318:149.36 319:119.52 320: 30.23 321: 34.81 322: 15.91 323: 82.16 324: 82.15 325: 57.13 326:200.56 327: 26.67 328: 81.69 329:125.25 330: 46.15 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 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292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 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 324 : : # 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 6.55 -2.63958 ( 0.03%) -1.65882 ( 99.97%) -1.65911 2 13.31 -2.21915 ( 0.50%) -1.44861 ( 99.50%) -1.45246 3 18.55 -2.02253 ( 1.86%) -1.35026 ( 98.14%) -1.36276 4 21.23 -1.94262 ( 3.15%) -1.31028 ( 96.85%) -1.33019 5 27.55 -1.78838 ( 8.44%) -1.23307 ( 91.56%) -1.27995 6 32.02 -1.69957 ( 14.39%) -1.18859 ( 85.61%) -1.26213 7 36.27 -1.62585 ( 21.68%) -1.15165 ( 78.32%) -1.25447 8 39.89 -1.56958 ( 28.84%) -1.12344 ( 71.16%) -1.25209 9 45.93 -1.48637 ( 41.59%) -1.08169 ( 58.41%) -1.25000 10 47.47 -1.46687 ( 44.84%) -1.07189 ( 55.16%) -1.24898 11 57.06 -1.35850 ( 62.91%) -1.01742 ( 37.09%) -1.23198 12 60.05 -1.32845 ( 67.53%) -1.00230 ( 32.47%) -1.22256 13 63.74 -1.29334 ( 72.54%) -0.98462 ( 27.46%) -1.20855 14 71.63 -1.22481 ( 80.81%) -0.95004 ( 19.19%) -1.17209 15 74.23 -1.20393 ( 82.93%) -0.93950 ( 17.07%) -1.15878 16 77.51 -1.17857 ( 85.24%) -0.92668 ( 14.76%) -1.14139 17 83.42 -1.13560 ( 88.57%) -0.90492 ( 11.43%) -1.10923 18 85.97 -1.11798 ( 89.73%) -0.89599 ( 10.27%) -1.09519 19 94.44 -1.06321 ( 92.71%) -0.86817 ( 7.29%) -1.04900 20 97.23 -1.04625 ( 93.46%) -0.85953 ( 6.54%) -1.03404 21 107.54 -0.98773 ( 95.54%) -0.82968 ( 4.46%) -0.98067 22 110.43 -0.97236 ( 95.97%) -0.82181 ( 4.03%) -0.96629 23 118.87 -0.92982 ( 96.96%) -0.79999 ( 3.04%) -0.92588 24 126.44 -0.89429 ( 97.61%) -0.78171 ( 2.39%) -0.89160 25 141.39 -0.83035 ( 98.46%) -0.74861 ( 1.54%) -0.82910 26 153.47 -0.78378 ( 98.89%) -0.72432 ( 1.11%) -0.78311 27 160.07 -0.75995 ( 99.06%) -0.71183 ( 0.94%) -0.75950 28 162.99 -0.74978 ( 99.12%) -0.70648 ( 0.88%) -0.74940 29 178.50 -0.69886 ( 99.39%) -0.67955 ( 0.61%) -0.69875 30 184.06 -0.68182 ( 99.46%) -0.67048 ( 0.54%) -0.68176 31 189.54 -0.66557 ( 99.52%) -0.66178 ( 0.48%) -0.66555 32 197.55 -0.64274 ( 99.59%) -0.64952 ( 0.41%) -0.64277 33 207.33 -0.61628 ( 99.66%) -0.63520 ( 0.34%) -0.61635 34 213.72 -0.59979 ( 99.70%) -0.62622 ( 0.30%) -0.59987 35 218.86 -0.58691 ( 99.73%) -0.61918 ( 0.27%) -0.58700 36 221.81 -0.57969 ( 99.74%) -0.61521 ( 0.26%) -0.57978 37 227.17 -0.56685 ( 99.77%) -0.60814 ( 0.23%) -0.56694 38 233.40 -0.55236 ( 99.79%) -0.60012 ( 0.21%) -0.55246 39 247.80 -0.52061 ( 99.83%) -0.58238 ( 0.17%) -0.52071 40 250.92 -0.51405 ( 99.84%) -0.57868 ( 0.16%) -0.51415 41 257.45 -0.50060 ( 99.86%) -0.57107 ( 0.14%) -0.50070 42 264.57 -0.48641 ( 99.87%) -0.56299 ( 0.13%) -0.48651 43 281.24 -0.45501 ( 99.90%) -0.54489 ( 0.10%) -0.45510 44 284.61 -0.44896 ( 99.90%) -0.54136 ( 0.10%) -0.44905 45 292.04 -0.43593 ( 99.91%) -0.53372 ( 0.09%) -0.43602 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.718E+23 28389.865 170.803 180.833 ROT 0.759E+08 888.752 2.981 39.039 INT 0.545E+31 29278.618 173.784 219.872 TR 0.202E+29 1481.254 4.968 45.732 TOT 30759.8717 178.7521 265.6039 1111.2867 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.490190E-01 0.101789E+01 0.126197E+00 0.891690E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.509638860548 Eh :: ::.................................................:: :: total energy -138.401328829245 Eh :: :: zero point energy 0.968867969827 Eh :: :: G(RRHO) w/o ZPVE -0.077178001130 Eh :: :: G(RRHO) contrib. 0.891689968697 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.401328829245 Eh | | TOTAL ENTHALPY -137.383441883632 Eh | | TOTAL FREE ENERGY -137.509638860548 Eh | | GRADIENT NORM 0.000708375118 Eh/α | | HOMO-LUMO GAP 2.413548551689 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:32.001 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 38.694 sec * cpu-time: 0 d, 0 h, 7 min, 28.775 sec * ratio c/w: 11.598 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.355 sec * cpu-time: 0 d, 0 h, 0 min, 4.245 sec * ratio c/w: 11.966 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.861 sec * cpu-time: 0 d, 0 h, 1 min, 8.488 sec * ratio c/w: 11.685 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 32.157 sec * cpu-time: 0 d, 0 h, 6 min, 13.405 sec * ratio c/w: 11.612 speedup