----------------------------------------------------------- | ===================== | | 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 12:34:32.268 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 268 : : # atomic orbitals 267 : : # shells 153 : : # electrons 285 : : 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 -157.1429331 -0.157143E+03 0.614E+00 1.31 0.0 T 2 -155.0812424 0.206169E+01 0.579E+00 0.05 1.0 T 3 -158.2581116 -0.317687E+01 0.323E+00 1.33 1.0 T 4 -158.7130751 -0.454963E+00 0.207E+00 0.92 1.0 T 5 -157.5051503 0.120792E+01 0.344E+00 0.06 1.0 T 6 -158.7265959 -0.122145E+01 0.174E+00 0.50 1.0 T 7 -158.7119025 0.146933E-01 0.872E-01 0.91 1.0 T 8 -158.7386905 -0.267879E-01 0.652E-01 0.77 1.0 T 9 -158.7469551 -0.826463E-02 0.459E-01 0.63 1.0 T 10 -158.7474083 -0.453230E-03 0.465E-01 0.50 1.0 T 11 -158.7506350 -0.322665E-02 0.337E-01 0.37 1.0 T 12 -158.7545290 -0.389403E-02 0.240E-01 0.23 1.0 T 13 -158.7567078 -0.217882E-02 0.190E-01 0.15 1.0 T 14 -158.7568034 -0.956018E-04 0.157E-01 0.19 1.0 T 15 -158.7584254 -0.162195E-02 0.454E-02 0.13 1.0 T 16 -158.7583878 0.375544E-04 0.436E-02 0.14 1.0 T 17 -158.7582925 0.953335E-04 0.555E-02 0.14 1.0 T 18 -158.7584804 -0.187935E-03 0.130E-02 0.13 1.0 T 19 -158.7584934 -0.129811E-04 0.497E-03 0.12 2.0 T 20 -158.7584928 0.587843E-06 0.579E-03 0.12 1.8 T 21 -158.7584938 -0.989281E-06 0.452E-03 0.13 2.2 T 22 -158.7584951 -0.128666E-05 0.670E-04 0.13 15.2 T 23 -158.7584950 0.532814E-07 0.105E-03 0.13 9.7 T 24 -158.7584951 -0.799597E-07 0.158E-04 0.13 64.4 T 25 -158.7584951 -0.791232E-09 0.657E-05 0.13 154.5 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7459814 -20.2992 ... ... ... ... 137 2.0000 -0.3792410 -10.3197 138 2.0000 -0.3787333 -10.3059 139 2.0000 -0.3690944 -10.0436 140 2.0000 -0.3682611 -10.0209 141 2.0000 -0.3481483 -9.4736 142 1.8055 -0.3143069 -8.5527 143 1.0837 -0.3115155 -8.4768 (HOMO) 144 0.0646 -0.3068821 -8.3507 (LUMO) 145 0.0401 -0.3064051 -8.3377 146 0.0061 -0.3045854 -8.2882 147 -0.2752458 -7.4898 148 -0.2746219 -7.4728 ... ... ... 267 1.3949975 37.9598 ------------------------------------------------------------- HL-Gap 0.0046334 Eh 0.1261 eV Fermi-level -0.3111843 Eh -8.4678 eV SCC (total) 0 d, 0 h, 0 min, 0.375 sec SCC setup ... 0 min, 0.004 sec ( 0.974%) Dispersion ... 0 min, 0.003 sec ( 0.902%) classical contributions ... 0 min, 0.000 sec ( 0.094%) integral evaluation ... 0 min, 0.012 sec ( 3.130%) iterations ... 0 min, 0.306 sec ( 81.578%) molecular gradient ... 0 min, 0.048 sec ( 12.906%) printout ... 0 min, 0.002 sec ( 0.402%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.851659997014 Eh :: :: total w/o Gsasa/hb -156.806922387389 Eh :: :: gradient norm 0.106326587037 Eh/a0 :: :: HOMO-LUMO gap 0.126082283832 eV :: ::.................................................:: :: SCC energy -158.758495107896 Eh :: :: -> isotropic ES 0.224325864284 Eh :: :: -> anisotropic ES 0.013209625534 Eh :: :: -> anisotropic XC 0.121077821958 Eh :: :: -> dispersion -0.141507701108 Eh :: :: -> Gsolv -0.087518957419 Eh :: :: -> Gelec -0.042781347793 Eh :: :: -> Gsasa -0.049261489497 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.897564888371 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 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : 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 9.9393932514775830E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010069 0.010092 0.010148 0.010249 0.010305 0.010347 0.010533 0.010672 0.010757 0.010780 0.010978 Highest eigenvalues 2.164132 2.164750 2.213559 2.218215 2.220789 2.290514 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -158.7584951 -0.158758E+03 0.310E-05 0.13 0.0 T 2 -158.7584951 0.400064E-09 0.102E-04 0.13 99.8 T 3 -158.7584951 -0.407312E-09 0.328E-05 0.13 309.6 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.048 sec * total energy : -156.8516600 Eh change -0.2202398E-09 Eh gradient norm : 0.1063272 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3735456 α lambda -0.2516261E-01 maximum displ.: 0.1724379 α in ANC's #67, #182, #16, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -158.8678204 -0.158868E+03 0.274E-01 0.18 0.0 T 2 -158.8645710 0.324940E-02 0.631E-01 0.12 1.0 T 3 -158.8696512 -0.508019E-02 0.156E-01 0.12 1.0 T 4 -158.8699091 -0.257982E-03 0.110E-01 0.17 1.0 T 5 -158.8698391 0.700232E-04 0.137E-01 0.13 1.0 T 6 -158.8701709 -0.331751E-03 0.382E-02 0.15 1.0 T 7 -158.8701146 0.563122E-04 0.374E-02 0.13 1.0 T 8 -158.8701709 -0.563556E-04 0.203E-02 0.15 1.0 T 9 -158.8701990 -0.280448E-04 0.100E-02 0.15 1.0 T 10 -158.8702008 -0.184890E-05 0.541E-03 0.15 1.9 T 11 -158.8702029 -0.204676E-05 0.128E-03 0.14 8.0 T 12 -158.8702029 -0.762429E-07 0.900E-04 0.14 11.3 T 13 -158.8702030 -0.561237E-07 0.601E-04 0.14 16.9 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.048 sec * total energy : -156.8696092 Eh change -0.1794921E-01 Eh gradient norm : 0.0457911 Eh/α predicted -0.1433994E-01 ( -20.11%) displ. norm : 0.4376050 α lambda -0.9844843E-02 maximum displ.: 0.2153479 α in ANC's #67, #16, #14, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -158.9273127 -0.158927E+03 0.371E-01 0.22 0.0 T 2 -158.9184418 0.887088E-02 0.856E-01 0.20 1.0 T 3 -158.9307319 -0.122901E-01 0.144E-01 0.14 1.0 T 4 -158.9311688 -0.436914E-03 0.110E-01 0.21 1.0 T 5 -158.9312688 -0.999796E-04 0.132E-01 0.17 1.0 T 6 -158.9313419 -0.731440E-04 0.332E-02 0.16 1.0 T 7 -158.9313614 -0.194308E-04 0.290E-02 0.19 1.0 T 8 -158.9314131 -0.517067E-04 0.729E-03 0.17 1.4 T 9 -158.9314104 0.263654E-05 0.799E-03 0.18 1.3 T 10 -158.9314133 -0.284620E-05 0.340E-03 0.17 3.0 T 11 -158.9314138 -0.527513E-06 0.951E-04 0.17 10.7 T 12 -158.9314138 -0.133307E-07 0.766E-04 0.17 13.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.048 sec * total energy : -156.8745686 Eh change -0.4959423E-02 Eh gradient norm : 0.0282718 Eh/α predicted -0.5865057E-02 ( 18.26%) displ. norm : 0.4425104 α lambda -0.4177168E-02 maximum displ.: 0.2689152 α in ANC's #33, #31, #10, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -158.9394089 -0.158939E+03 0.571E-01 0.10 0.0 T 2 -158.9271762 0.122327E-01 0.170E+00 0.49 1.0 T 3 -158.9418013 -0.146250E-01 0.209E-01 0.37 1.0 T 4 -158.9433772 -0.157596E-02 0.178E-01 0.18 1.0 T 5 -158.9416922 0.168507E-02 0.144E-01 0.11 1.0 T 6 -158.9435590 -0.186686E-02 0.119E-01 0.21 1.0 T 7 -158.9437138 -0.154808E-03 0.352E-02 0.20 1.0 T 8 -158.9437755 -0.616654E-04 0.244E-02 0.18 1.0 T 9 -158.9437829 -0.740877E-05 0.143E-02 0.18 1.0 T 10 -158.9437887 -0.574706E-05 0.877E-03 0.17 1.2 T 11 -158.9437888 -0.999256E-07 0.493E-03 0.18 2.1 T 12 -158.9437897 -0.937531E-06 0.119E-03 0.17 8.5 T 13 -158.9437897 0.172446E-07 0.857E-04 0.18 11.8 T 14 -158.9437897 -0.308592E-07 0.581E-04 0.18 17.5 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.048 sec * total energy : -156.8723473 Eh change 0.2221280E-02 Eh gradient norm : 0.0383476 Eh/α predicted -0.2497568E-02 (-212.44%) displ. norm : 0.2716040 α lambda -0.7199964E-02 maximum displ.: 0.1283756 α in ANC's #16, #33, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -158.9314463 -0.158931E+03 0.431E-01 0.17 0.0 T 2 -158.9242075 0.723886E-02 0.130E+00 0.19 1.0 T 3 -158.9322425 -0.803504E-02 0.134E-01 0.18 1.0 T 4 -158.9322024 0.401434E-04 0.136E-01 0.16 1.0 T 5 -158.9322730 -0.706503E-04 0.787E-02 0.19 1.0 T 6 -158.9323289 -0.558967E-04 0.157E-02 0.18 1.0 T 7 -158.9323302 -0.124750E-05 0.573E-03 0.18 1.8 T 8 -158.9323303 -0.157109E-06 0.500E-03 0.18 2.0 T 9 -158.9323302 0.129774E-06 0.363E-03 0.18 2.8 T 10 -158.9323308 -0.553123E-06 0.166E-03 0.18 6.1 T 11 -158.9323310 -0.229625E-06 0.956E-04 0.18 10.6 T 12 -158.9323310 -0.173723E-07 0.579E-04 0.18 17.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.048 sec * total energy : -156.8767314 Eh change -0.4384011E-02 Eh gradient norm : 0.0102331 Eh/α predicted -0.3865563E-02 ( -11.83%) displ. norm : 0.3362041 α lambda -0.1341064E-02 maximum displ.: 0.1630915 α in ANC's #14, #16, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -158.9269897 -0.158927E+03 0.133E-01 0.18 0.0 T 2 -158.9247447 0.224499E-02 0.216E-01 0.26 1.0 T 3 -158.9276418 -0.289711E-02 0.935E-02 0.18 1.0 T 4 -158.9274453 0.196503E-03 0.826E-02 0.17 1.0 T 5 -158.9276842 -0.238877E-03 0.470E-02 0.20 1.0 T 6 -158.9277217 -0.375204E-04 0.198E-02 0.19 1.0 T 7 -158.9277211 0.654389E-06 0.128E-02 0.18 1.0 T 8 -158.9277240 -0.292321E-05 0.392E-03 0.18 2.6 T 9 -158.9277248 -0.766123E-06 0.158E-03 0.19 6.4 T 10 -158.9277248 -0.230922E-07 0.141E-03 0.19 7.2 T 11 -158.9277249 -0.120998E-06 0.569E-04 0.19 17.8 T 12 -158.9277249 -0.107183E-07 0.358E-04 0.19 28.3 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.048 sec * total energy : -156.8775901 Eh change -0.8587248E-03 Eh gradient norm : 0.0198596 Eh/α predicted -0.7463284E-03 ( -13.09%) displ. norm : 0.4536281 α lambda -0.1284621E-02 maximum displ.: 0.2443574 α in ANC's #10, #14, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -158.9277813 -0.158928E+03 0.179E-01 0.13 0.0 T 2 -158.9260143 0.176703E-02 0.415E-01 0.40 1.0 T 3 -158.9286837 -0.266941E-02 0.853E-02 0.28 1.0 T 4 -158.9292480 -0.564250E-03 0.580E-02 0.21 1.0 T 5 -158.9292372 0.107674E-04 0.447E-02 0.18 1.0 T 6 -158.9292578 -0.206232E-04 0.336E-02 0.18 1.0 T 7 -158.9292697 -0.118384E-04 0.127E-02 0.18 1.0 T 8 -158.9292803 -0.105796E-04 0.726E-03 0.19 1.4 T 9 -158.9292819 -0.167901E-05 0.400E-03 0.19 2.5 T 10 -158.9292824 -0.510781E-06 0.102E-03 0.19 10.0 T 11 -158.9292825 -0.397012E-07 0.588E-04 0.19 17.3 T 12 -158.9292825 -0.429503E-08 0.365E-04 0.19 27.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.048 sec * total energy : -156.8785363 Eh change -0.9462126E-03 Eh gradient norm : 0.0088280 Eh/α predicted -0.7744859E-03 ( -18.15%) displ. norm : 0.5462949 α lambda -0.1168521E-02 maximum displ.: 0.3161558 α in ANC's #10, #14, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -158.9293196 -0.158929E+03 0.111E-01 0.16 0.0 T 2 -158.9286146 0.705005E-03 0.201E-01 0.33 1.0 T 3 -158.9299767 -0.136211E-02 0.638E-02 0.25 1.0 T 4 -158.9301093 -0.132599E-03 0.609E-02 0.19 1.0 T 5 -158.9301356 -0.263733E-04 0.264E-02 0.19 1.0 T 6 -158.9301389 -0.329378E-05 0.238E-02 0.19 1.0 T 7 -158.9301710 -0.320398E-04 0.649E-03 0.20 1.6 T 8 -158.9301713 -0.286633E-06 0.320E-03 0.20 3.2 T 9 -158.9301714 -0.182479E-06 0.231E-03 0.20 4.4 T 10 -158.9301715 -0.713528E-07 0.648E-04 0.20 15.7 T 11 -158.9301715 -0.110483E-07 0.535E-04 0.20 19.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -156.8794551 Eh change -0.9188295E-03 Eh gradient norm : 0.0118011 Eh/α predicted -0.7586286E-03 ( -17.44%) displ. norm : 0.5330333 α lambda -0.1009288E-02 maximum displ.: 0.3132645 α in ANC's #10, #14, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -158.9336929 -0.158934E+03 0.816E-02 0.19 0.0 T 2 -158.9336243 0.685189E-04 0.917E-02 0.25 1.0 T 3 -158.9338707 -0.246323E-03 0.686E-02 0.20 1.0 T 4 -158.9338405 0.301918E-04 0.385E-02 0.19 1.0 T 5 -158.9338844 -0.439800E-04 0.362E-02 0.22 1.0 T 6 -158.9339142 -0.297097E-04 0.100E-02 0.21 1.0 T 7 -158.9339163 -0.218268E-05 0.569E-03 0.21 1.8 T 8 -158.9339177 -0.133454E-05 0.187E-03 0.21 5.4 T 9 -158.9339178 -0.132549E-06 0.163E-03 0.21 6.2 T 10 -158.9339179 -0.619958E-07 0.517E-04 0.21 19.6 T 11 -158.9339179 -0.150347E-07 0.167E-04 0.21 60.7 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -156.8802937 Eh change -0.8385509E-03 Eh gradient norm : 0.0152762 Eh/α predicted -0.6480268E-03 ( -22.72%) displ. norm : 0.5953208 α lambda -0.1047059E-02 maximum displ.: 0.3553874 α in ANC's #10, #14, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -158.9350915 -0.158935E+03 0.105E-01 0.21 0.0 T 2 -158.9350824 0.909595E-05 0.170E-01 0.23 1.0 T 3 -158.9352917 -0.209352E-03 0.690E-02 0.22 1.0 T 4 -158.9352943 -0.252464E-05 0.475E-02 0.21 1.0 T 5 -158.9353158 -0.215262E-04 0.215E-02 0.21 1.0 T 6 -158.9353252 -0.945247E-05 0.560E-03 0.22 1.8 T 7 -158.9353261 -0.852594E-06 0.571E-03 0.22 1.8 T 8 -158.9353266 -0.507936E-06 0.209E-03 0.21 4.9 T 9 -158.9353267 -0.766130E-07 0.103E-03 0.22 9.8 T 10 -158.9353267 -0.299914E-08 0.681E-04 0.21 14.9 T 11 -158.9353267 -0.129697E-07 0.220E-04 0.21 46.1 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.048 sec * total energy : -156.8811108 Eh change -0.8171756E-03 Eh gradient norm : 0.0086614 Eh/α predicted -0.7090748E-03 ( -13.23%) displ. norm : 0.5074832 α lambda -0.7799708E-03 maximum displ.: 0.3088332 α in ANC's #10, #13, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -158.9361724 -0.158936E+03 0.985E-02 0.22 0.0 T 2 -158.9361082 0.642603E-04 0.161E-01 0.21 1.0 T 3 -158.9363273 -0.219168E-03 0.631E-02 0.22 1.0 T 4 -158.9363284 -0.106414E-05 0.517E-02 0.22 1.0 T 5 -158.9363443 -0.158863E-04 0.202E-02 0.22 1.0 T 6 -158.9363544 -0.101453E-04 0.660E-03 0.22 1.5 T 7 -158.9363548 -0.333742E-06 0.732E-03 0.22 1.4 T 8 -158.9363567 -0.189206E-05 0.157E-03 0.22 6.4 T 9 -158.9363566 0.974384E-07 0.165E-03 0.22 6.2 T 10 -158.9363568 -0.231653E-06 0.535E-04 0.22 19.0 T 11 -158.9363568 -0.201774E-08 0.399E-04 0.22 25.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.048 sec * total energy : -156.8817001 Eh change -0.5892272E-03 Eh gradient norm : 0.0070915 Eh/α predicted -0.4904242E-03 ( -16.77%) displ. norm : 0.4447114 α lambda -0.6691732E-03 maximum displ.: 0.2527148 α in ANC's #10, #5, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -158.9362870 -0.158936E+03 0.101E-01 0.22 0.0 T 2 -158.9361784 0.108595E-03 0.199E-01 0.23 1.0 T 3 -158.9363697 -0.191269E-03 0.527E-02 0.22 1.0 T 4 -158.9363563 0.133764E-04 0.486E-02 0.22 1.0 T 5 -158.9363765 -0.202554E-04 0.172E-02 0.22 1.0 T 6 -158.9363838 -0.725621E-05 0.754E-03 0.22 1.3 T 7 -158.9363841 -0.309836E-06 0.342E-03 0.22 3.0 T 8 -158.9363842 -0.108312E-06 0.155E-03 0.22 6.6 T 9 -158.9363842 -0.139188E-07 0.143E-03 0.22 7.1 T 10 -158.9363843 -0.526358E-07 0.452E-04 0.22 22.5 T 11 -158.9363843 -0.373285E-08 0.273E-04 0.22 37.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -156.8822425 Eh change -0.5424627E-03 Eh gradient norm : 0.0109812 Eh/α predicted -0.4007615E-03 ( -26.12%) displ. norm : 0.5474914 α lambda -0.8528909E-03 maximum displ.: 0.2801680 α in ANC's #10, #5, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -158.9350862 -0.158935E+03 0.132E-01 0.21 0.0 T 2 -158.9346502 0.436010E-03 0.282E-01 0.27 1.0 T 3 -158.9352272 -0.577040E-03 0.610E-02 0.24 1.0 T 4 -158.9350384 0.188822E-03 0.882E-02 0.20 1.0 T 5 -158.9352180 -0.179605E-03 0.253E-02 0.23 1.0 T 6 -158.9352469 -0.289483E-04 0.168E-02 0.23 1.0 T 7 -158.9352539 -0.691289E-05 0.541E-03 0.23 1.9 T 8 -158.9352560 -0.218396E-05 0.269E-03 0.23 3.8 T 9 -158.9352562 -0.155401E-06 0.170E-03 0.23 6.0 T 10 -158.9352563 -0.686584E-07 0.571E-04 0.23 17.8 T 11 -158.9352563 -0.846168E-08 0.260E-04 0.23 39.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -156.8829686 Eh change -0.7260798E-03 Eh gradient norm : 0.0112509 Eh/α predicted -0.5542721E-03 ( -23.66%) displ. norm : 0.6809784 α lambda -0.9982144E-03 maximum displ.: 0.3346460 α in ANC's #10, #5, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -158.9326978 -0.158933E+03 0.159E-01 0.21 0.0 T 2 -158.9315648 0.113295E-02 0.349E-01 0.33 1.0 T 3 -158.9330414 -0.147661E-02 0.744E-02 0.27 1.0 T 4 -158.9327328 0.308594E-03 0.103E-01 0.21 1.0 T 5 -158.9330202 -0.287413E-03 0.461E-02 0.24 1.0 T 6 -158.9330933 -0.730362E-04 0.312E-02 0.23 1.0 T 7 -158.9331315 -0.382457E-04 0.550E-03 0.25 1.8 T 8 -158.9331328 -0.131689E-05 0.360E-03 0.24 2.8 T 9 -158.9331329 -0.187878E-07 0.190E-03 0.24 5.3 T 10 -158.9331329 -0.629518E-07 0.623E-04 0.24 16.3 T 11 -158.9331329 -0.810130E-08 0.386E-04 0.24 26.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.049 sec * total energy : -156.8838525 Eh change -0.8839212E-03 Eh gradient norm : 0.0106108 Eh/α predicted -0.7305598E-03 ( -17.35%) displ. norm : 0.7339097 α lambda -0.1110629E-02 maximum displ.: 0.3440906 α in ANC's #5, #10, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -158.9330077 -0.158933E+03 0.168E-01 0.22 0.0 T 2 -158.9314945 0.151320E-02 0.394E-01 0.35 1.0 T 3 -158.9334173 -0.192280E-02 0.745E-02 0.29 1.0 T 4 -158.9332715 0.145819E-03 0.877E-02 0.23 1.0 T 5 -158.9333998 -0.128229E-03 0.507E-02 0.25 1.0 T 6 -158.9334813 -0.815220E-04 0.318E-02 0.25 1.0 T 7 -158.9335218 -0.405720E-04 0.534E-03 0.26 1.9 T 8 -158.9335225 -0.697059E-06 0.371E-03 0.26 2.7 T 9 -158.9335226 -0.505821E-07 0.185E-03 0.26 5.5 T 10 -158.9335227 -0.538761E-07 0.631E-04 0.26 16.1 T 11 -158.9335227 -0.489754E-08 0.484E-04 0.26 21.0 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.048 sec * total energy : -156.8848505 Eh change -0.9979100E-03 Eh gradient norm : 0.0097127 Eh/α predicted -0.8544209E-03 ( -14.38%) displ. norm : 0.7595887 α lambda -0.1200651E-02 maximum displ.: 0.3747551 α in ANC's #5, #10, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -158.9348049 -0.158935E+03 0.170E-01 0.24 0.0 T 2 -158.9330031 0.180178E-02 0.404E-01 0.37 1.0 T 3 -158.9352729 -0.226979E-02 0.745E-02 0.31 1.0 T 4 -158.9352038 0.691556E-04 0.748E-02 0.26 1.0 T 5 -158.9352513 -0.474952E-04 0.539E-02 0.28 1.0 T 6 -158.9353477 -0.964334E-04 0.290E-02 0.27 1.0 T 7 -158.9353744 -0.266723E-04 0.563E-03 0.28 1.8 T 8 -158.9353753 -0.946417E-06 0.368E-03 0.28 2.8 T 9 -158.9353754 -0.722491E-07 0.187E-03 0.28 5.4 T 10 -158.9353755 -0.518561E-07 0.685E-04 0.28 14.8 T 11 -158.9353755 -0.894153E-08 0.564E-04 0.28 18.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.049 sec * total energy : -156.8859283 Eh change -0.1077881E-02 Eh gradient norm : 0.0094629 Eh/α predicted -0.9467057E-03 ( -12.17%) displ. norm : 0.7744031 α lambda -0.1174596E-02 maximum displ.: 0.3962778 α in ANC's #5, #10, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -158.9374573 -0.158937E+03 0.168E-01 0.26 0.0 T 2 -158.9358264 0.163095E-02 0.409E-01 0.37 1.0 T 3 -158.9378710 -0.204461E-02 0.700E-02 0.32 1.0 T 4 -158.9378459 0.251280E-04 0.646E-02 0.28 1.0 T 5 -158.9378439 0.193501E-05 0.468E-02 0.30 1.0 T 6 -158.9379295 -0.855844E-04 0.267E-02 0.29 1.0 T 7 -158.9379471 -0.175719E-04 0.516E-03 0.30 2.0 T 8 -158.9379481 -0.979466E-06 0.316E-03 0.30 3.2 T 9 -158.9379481 -0.678346E-07 0.172E-03 0.30 5.9 T 10 -158.9379482 -0.436508E-07 0.653E-04 0.30 15.6 T 11 -158.9379482 -0.118597E-07 0.532E-04 0.30 19.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -156.8869621 Eh change -0.1033753E-02 Eh gradient norm : 0.0092388 Eh/α predicted -0.9395058E-03 ( -9.12%) displ. norm : 0.7568434 α lambda -0.1015919E-02 maximum displ.: 0.3970971 α in ANC's #5, #10, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -158.9390587 -0.158939E+03 0.147E-01 0.28 0.0 T 2 -158.9378570 0.120171E-02 0.350E-01 0.38 1.0 T 3 -158.9394125 -0.155551E-02 0.654E-02 0.34 1.0 T 4 -158.9394056 0.688738E-05 0.554E-02 0.30 1.0 T 5 -158.9393997 0.591872E-05 0.360E-02 0.32 1.0 T 6 -158.9394558 -0.560696E-04 0.280E-02 0.31 1.0 T 7 -158.9394757 -0.199221E-04 0.452E-03 0.32 2.2 T 8 -158.9394766 -0.915396E-06 0.270E-03 0.32 3.8 T 9 -158.9394767 -0.591180E-07 0.151E-03 0.32 6.7 T 10 -158.9394767 -0.238495E-07 0.586E-04 0.32 17.3 T 11 -158.9394767 -0.113773E-07 0.454E-04 0.32 22.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.049 sec * total energy : -156.8878343 Eh change -0.8721884E-03 Eh gradient norm : 0.0080370 Eh/α predicted -0.7989327E-03 ( -8.40%) displ. norm : 0.6946715 α lambda -0.8040951E-03 maximum displ.: 0.3786346 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -158.9427372 -0.158943E+03 0.113E-01 0.31 0.0 T 2 -158.9421844 0.552833E-03 0.253E-01 0.36 1.0 T 3 -158.9428745 -0.690110E-03 0.548E-02 0.34 1.0 T 4 -158.9428738 0.721160E-06 0.487E-02 0.32 1.0 T 5 -158.9428778 -0.403796E-05 0.157E-02 0.33 1.0 T 6 -158.9428841 -0.628808E-05 0.170E-02 0.33 1.0 T 7 -158.9428957 -0.116289E-04 0.312E-03 0.33 3.3 T 8 -158.9428961 -0.342576E-06 0.193E-03 0.33 5.3 T 9 -158.9428961 -0.222353E-07 0.105E-03 0.33 9.6 T 10 -158.9428961 -0.149648E-07 0.393E-04 0.33 25.8 T 11 -158.9428961 -0.672054E-08 0.290E-04 0.33 35.1 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.049 sec * total energy : -156.8884883 Eh change -0.6539952E-03 Eh gradient norm : 0.0067927 Eh/α predicted -0.5960646E-03 ( -8.86%) displ. norm : 0.6872878 α lambda -0.6271389E-03 maximum displ.: 0.3694491 α in ANC's #5, #10, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -158.9352186 -0.158935E+03 0.114E-01 0.31 0.0 T 2 -158.9346236 0.595011E-03 0.230E-01 0.39 1.0 T 3 -158.9354815 -0.857894E-03 0.640E-02 0.35 1.0 T 4 -158.9354527 0.287856E-04 0.455E-02 0.32 1.0 T 5 -158.9354714 -0.186973E-04 0.272E-02 0.35 1.0 T 6 -158.9355120 -0.406116E-04 0.264E-02 0.34 1.0 T 7 -158.9355305 -0.185500E-04 0.412E-03 0.35 2.5 T 8 -158.9355314 -0.889953E-06 0.240E-03 0.34 4.2 T 9 -158.9355314 -0.191289E-07 0.148E-03 0.34 6.9 T 10 -158.9355315 -0.218440E-07 0.519E-04 0.34 19.6 T 11 -158.9355315 -0.843465E-08 0.345E-04 0.34 29.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.048 sec * total energy : -156.8889100 Eh change -0.4217394E-03 Eh gradient norm : 0.0060404 Eh/α predicted -0.4616922E-03 ( 9.47%) displ. norm : 0.5502877 α lambda -0.5939867E-03 maximum displ.: 0.3099662 α in ANC's #5, #4, #2, ... * RMSD in coord.: 0.8620688 α energy gain -0.3725001E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9174777245174921E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010117 0.010144 0.010220 0.010384 0.010408 0.010645 0.010794 0.010935 0.010981 0.011243 0.011507 Highest eigenvalues 2.270422 2.276153 2.296540 2.302844 2.310688 2.407732 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -158.9429595 -0.158943E+03 0.663E-02 0.34 0.0 T 2 -158.9429558 0.377796E-05 0.563E-02 0.34 1.0 T 3 -158.9429765 -0.207786E-04 0.368E-02 0.34 1.0 T 4 -158.9429347 0.418094E-04 0.463E-02 0.35 1.0 T 5 -158.9429965 -0.617526E-04 0.148E-02 0.34 1.0 T 6 -158.9430013 -0.481089E-05 0.596E-03 0.34 1.7 T 7 -158.9430020 -0.743245E-06 0.294E-03 0.34 3.5 T 8 -158.9430023 -0.240401E-06 0.156E-03 0.34 6.5 T 9 -158.9430023 0.519606E-09 0.877E-04 0.34 11.6 T 10 -158.9430023 -0.231606E-07 0.281E-04 0.34 36.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.048 sec * total energy : -156.8892606 Eh change -0.3505816E-03 Eh gradient norm : 0.0067188 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1059069 α lambda -0.2118086E-03 maximum displ.: 0.0509628 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -158.9416955 -0.158942E+03 0.256E-02 0.34 0.0 T 2 -158.9416950 0.450603E-06 0.280E-02 0.35 1.0 T 3 -158.9416994 -0.442287E-05 0.182E-02 0.34 1.0 T 4 -158.9416978 0.164318E-05 0.954E-03 0.34 1.1 T 5 -158.9417008 -0.306040E-05 0.450E-03 0.34 2.3 T 6 -158.9417011 -0.248895E-06 0.114E-03 0.34 8.9 T 7 -158.9417011 -0.369369E-07 0.538E-04 0.34 18.9 T 8 -158.9417011 0.232848E-08 0.560E-04 0.34 18.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8894241 Eh change -0.1635314E-03 Eh gradient norm : 0.0034695 Eh/α predicted -0.1070925E-03 ( -34.51%) displ. norm : 0.3681669 α lambda -0.5513208E-03 maximum displ.: 0.1733209 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -158.9372352 -0.158937E+03 0.786E-02 0.34 0.0 T 2 -158.9372314 0.376281E-05 0.811E-02 0.36 1.0 T 3 -158.9372615 -0.300635E-04 0.614E-02 0.34 1.0 T 4 -158.9372362 0.253077E-04 0.513E-02 0.34 1.0 T 5 -158.9372769 -0.407740E-04 0.118E-02 0.34 1.0 T 6 -158.9372817 -0.482256E-05 0.374E-03 0.35 2.7 T 7 -158.9372821 -0.328883E-06 0.296E-03 0.34 3.4 T 8 -158.9372821 0.213714E-07 0.157E-03 0.34 6.5 T 9 -158.9372821 -0.479152E-07 0.771E-04 0.34 13.2 T 10 -158.9372821 -0.108879E-07 0.606E-04 0.34 16.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -156.8895848 Eh change -0.1607093E-03 Eh gradient norm : 0.0113930 Eh/α predicted -0.3130281E-03 ( 94.78%) displ. norm : 0.2094376 α lambda -0.4484750E-03 maximum displ.: 0.1039832 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -158.9376001 -0.158938E+03 0.525E-02 0.34 0.0 T 2 -158.9375449 0.552224E-04 0.101E-01 0.34 1.0 T 3 -158.9376122 -0.673577E-04 0.266E-02 0.35 1.0 T 4 -158.9376114 0.881167E-06 0.296E-02 0.35 1.0 T 5 -158.9376154 -0.408679E-05 0.475E-03 0.35 2.1 T 6 -158.9376161 -0.698944E-06 0.176E-03 0.35 5.8 T 7 -158.9376162 -0.328418E-07 0.112E-03 0.35 9.0 T 8 -158.9376162 0.851341E-08 0.835E-04 0.35 12.2 T 9 -158.9376162 -0.279529E-07 0.730E-04 0.35 13.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.049 sec * total energy : -156.8899114 Eh change -0.3265586E-03 Eh gradient norm : 0.0084094 Eh/α predicted -0.2340838E-03 ( -28.32%) displ. norm : 0.3600217 α lambda -0.4619574E-03 maximum displ.: 0.1839980 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -158.9391774 -0.158939E+03 0.674E-02 0.35 0.0 T 2 -158.9391103 0.670288E-04 0.115E-01 0.35 1.0 T 3 -158.9391986 -0.882551E-04 0.384E-02 0.35 1.0 T 4 -158.9391951 0.350617E-05 0.376E-02 0.35 1.0 T 5 -158.9392047 -0.959366E-05 0.718E-03 0.35 1.4 T 6 -158.9392067 -0.197349E-05 0.214E-03 0.35 4.7 T 7 -158.9392067 -0.492752E-07 0.155E-03 0.35 6.5 T 8 -158.9392067 0.176273E-07 0.169E-03 0.35 6.0 T 9 -158.9392068 -0.101732E-06 0.588E-04 0.35 17.3 T 10 -158.9392068 -0.208837E-08 0.240E-04 0.35 42.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -156.8903180 Eh change -0.4066215E-03 Eh gradient norm : 0.0070635 Eh/α predicted -0.2609183E-03 ( -35.83%) displ. norm : 0.6693624 α lambda -0.8024380E-03 maximum displ.: 0.3453913 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -158.9407562 -0.158941E+03 0.119E-01 0.34 0.0 T 2 -158.9405459 0.210357E-03 0.195E-01 0.36 1.0 T 3 -158.9408348 -0.288952E-03 0.712E-02 0.37 1.0 T 4 -158.9408061 0.287132E-04 0.639E-02 0.36 1.0 T 5 -158.9408572 -0.510485E-04 0.160E-02 0.36 1.0 T 6 -158.9408667 -0.955335E-05 0.474E-03 0.37 2.1 T 7 -158.9408672 -0.434250E-06 0.305E-03 0.36 3.3 T 8 -158.9408671 0.128661E-07 0.248E-03 0.36 4.1 T 9 -158.9408673 -0.106978E-06 0.126E-03 0.36 8.0 T 10 -158.9408673 -0.291847E-07 0.579E-04 0.36 17.5 T 11 -158.9408673 -0.183454E-08 0.225E-04 0.36 45.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.049 sec * total energy : -156.8910686 Eh change -0.7505521E-03 Eh gradient norm : 0.0097958 Eh/α predicted -0.5809859E-03 ( -22.59%) displ. norm : 0.7670188 α lambda -0.9381577E-03 maximum displ.: 0.4083804 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -158.9411225 -0.158941E+03 0.130E-01 0.34 0.0 T 2 -158.9409083 0.214258E-03 0.201E-01 0.37 1.0 T 3 -158.9412528 -0.344526E-03 0.823E-02 0.38 1.0 T 4 -158.9411757 0.771141E-04 0.732E-02 0.36 1.0 T 5 -158.9412822 -0.106469E-03 0.238E-02 0.37 1.0 T 6 -158.9413027 -0.205688E-04 0.595E-03 0.38 1.7 T 7 -158.9413033 -0.605907E-06 0.369E-03 0.37 2.8 T 8 -158.9413033 0.515606E-07 0.292E-03 0.37 3.5 T 9 -158.9413035 -0.176324E-06 0.185E-03 0.37 5.5 T 10 -158.9413035 -0.518736E-07 0.664E-04 0.37 15.3 T 11 -158.9413035 -0.449674E-08 0.272E-04 0.37 37.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.049 sec * total energy : -156.8918049 Eh change -0.7363331E-03 Eh gradient norm : 0.0140907 Eh/α predicted -0.7450554E-03 ( 1.18%) displ. norm : 0.4918394 α lambda -0.7672776E-03 maximum displ.: 0.2795887 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -158.9467495 -0.158947E+03 0.769E-02 0.37 0.0 T 2 -158.9467094 0.400445E-04 0.103E-01 0.40 1.0 T 3 -158.9468486 -0.139205E-03 0.500E-02 0.39 1.0 T 4 -158.9468001 0.485656E-04 0.504E-02 0.37 1.0 T 5 -158.9468499 -0.498317E-04 0.246E-02 0.38 1.0 T 6 -158.9468685 -0.185479E-04 0.460E-03 0.39 2.2 T 7 -158.9468687 -0.236986E-06 0.307E-03 0.39 3.3 T 8 -158.9468689 -0.163092E-06 0.147E-03 0.39 6.9 T 9 -158.9468689 -0.558271E-07 0.900E-04 0.39 11.3 T 10 -158.9468689 -0.766056E-08 0.454E-04 0.39 22.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.049 sec * total energy : -156.8924099 Eh change -0.6050383E-03 Eh gradient norm : 0.0123768 Eh/α predicted -0.4764462E-03 ( -21.25%) displ. norm : 0.5270953 α lambda -0.8224346E-03 maximum displ.: 0.3036959 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -158.9468777 -0.158947E+03 0.764E-02 0.38 0.0 T 2 -158.9468537 0.240342E-04 0.710E-02 0.43 1.0 T 3 -158.9469572 -0.103484E-03 0.506E-02 0.40 1.0 T 4 -158.9468816 0.755406E-04 0.734E-02 0.40 1.0 T 5 -158.9469843 -0.102614E-03 0.159E-02 0.40 1.0 T 6 -158.9470014 -0.171881E-04 0.722E-03 0.41 1.4 T 7 -158.9470024 -0.100229E-05 0.372E-03 0.41 2.7 T 8 -158.9470026 -0.169579E-06 0.113E-03 0.41 9.0 T 9 -158.9470026 -0.212479E-07 0.714E-04 0.41 14.2 T 10 -158.9470026 -0.355999E-08 0.559E-04 0.41 18.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.049 sec * total energy : -156.8930894 Eh change -0.6795057E-03 Eh gradient norm : 0.0082502 Eh/α predicted -0.5254708E-03 ( -22.67%) displ. norm : 0.5682274 α lambda -0.7819650E-03 maximum displ.: 0.3303079 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -158.9460124 -0.158946E+03 0.845E-02 0.40 0.0 T 2 -158.9458107 0.201755E-03 0.100E-01 0.46 1.0 T 3 -158.9460669 -0.256269E-03 0.759E-02 0.42 1.0 T 4 -158.9461510 -0.840557E-04 0.542E-02 0.41 1.0 T 5 -158.9461439 0.707419E-05 0.235E-02 0.42 1.0 T 6 -158.9461766 -0.326655E-04 0.158E-02 0.42 1.0 T 7 -158.9461796 -0.303757E-05 0.240E-03 0.42 4.2 T 8 -158.9461799 -0.233161E-06 0.124E-03 0.42 8.2 T 9 -158.9461799 -0.243546E-07 0.727E-04 0.42 14.0 T 10 -158.9461799 -0.420610E-08 0.566E-04 0.42 17.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -156.8937027 Eh change -0.6132467E-03 Eh gradient norm : 0.0074243 Eh/α predicted -0.5172241E-03 ( -15.66%) displ. norm : 0.6376019 α lambda -0.6314964E-03 maximum displ.: 0.3665917 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -158.9418425 -0.158942E+03 0.913E-02 0.40 0.0 T 2 -158.9416773 0.165243E-03 0.859E-02 0.46 1.0 T 3 -158.9417697 -0.924425E-04 0.824E-02 0.42 1.0 T 4 -158.9419620 -0.192228E-03 0.715E-02 0.43 1.0 T 5 -158.9419749 -0.129380E-04 0.272E-02 0.43 1.0 T 6 -158.9420105 -0.355807E-04 0.158E-02 0.43 1.0 T 7 -158.9420122 -0.168356E-05 0.286E-03 0.43 3.6 T 8 -158.9420125 -0.333788E-06 0.133E-03 0.43 7.6 T 9 -158.9420125 -0.356149E-07 0.113E-03 0.43 9.0 T 10 -158.9420126 -0.132052E-07 0.410E-04 0.43 24.8 T 11 -158.9420126 -0.310334E-08 0.190E-04 0.43 53.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.049 sec * total energy : -156.8942094 Eh change -0.5067295E-03 Eh gradient norm : 0.0079647 Eh/α predicted -0.4441164E-03 ( -12.36%) displ. norm : 0.5993476 α lambda -0.6325738E-03 maximum displ.: 0.3360800 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -158.9441993 -0.158944E+03 0.907E-02 0.43 0.0 T 2 -158.9437933 0.405994E-03 0.114E-01 0.48 1.0 T 3 -158.9442145 -0.421164E-03 0.897E-02 0.44 1.0 T 4 -158.9443296 -0.115115E-03 0.499E-02 0.44 1.0 T 5 -158.9443338 -0.414972E-05 0.315E-02 0.44 1.0 T 6 -158.9443668 -0.329812E-04 0.123E-02 0.44 1.0 T 7 -158.9443690 -0.221191E-05 0.284E-03 0.45 3.6 T 8 -158.9443693 -0.288420E-06 0.139E-03 0.45 7.3 T 9 -158.9443693 -0.390304E-07 0.990E-04 0.45 10.3 T 10 -158.9443693 -0.404232E-07 0.414E-04 0.45 24.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.049 sec * total energy : -156.8947016 Eh change -0.4921521E-03 Eh gradient norm : 0.0088890 Eh/α predicted -0.4299059E-03 ( -12.65%) displ. norm : 0.6409550 α lambda -0.5784120E-03 maximum displ.: 0.3651332 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -158.9412373 -0.158941E+03 0.896E-02 0.42 0.0 T 2 -158.9410447 0.192570E-03 0.826E-02 0.47 1.0 T 3 -158.9411083 -0.635437E-04 0.811E-02 0.43 1.0 T 4 -158.9413603 -0.252046E-03 0.676E-02 0.44 1.0 T 5 -158.9413698 -0.949229E-05 0.292E-02 0.44 1.0 T 6 -158.9413912 -0.214053E-04 0.142E-02 0.44 1.0 T 7 -158.9413955 -0.431356E-05 0.319E-03 0.44 3.2 T 8 -158.9413960 -0.420179E-06 0.157E-03 0.44 6.5 T 9 -158.9413960 -0.651856E-07 0.132E-03 0.44 7.7 T 10 -158.9413960 -0.187316E-07 0.283E-04 0.44 35.9 T 11 -158.9413961 -0.362809E-08 0.177E-04 0.44 57.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.049 sec * total energy : -156.8951360 Eh change -0.4344137E-03 Eh gradient norm : 0.0069927 Eh/α predicted -0.4080216E-03 ( -6.08%) displ. norm : 0.5417473 α lambda -0.4965427E-03 maximum displ.: 0.2904646 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -158.9472512 -0.158947E+03 0.822E-02 0.44 0.0 T 2 -158.9470147 0.236545E-03 0.845E-02 0.48 1.0 T 3 -158.9471213 -0.106673E-03 0.922E-02 0.44 1.0 T 4 -158.9473275 -0.206170E-03 0.463E-02 0.45 1.0 T 5 -158.9473341 -0.653437E-05 0.248E-02 0.46 1.0 T 6 -158.9473561 -0.220303E-04 0.933E-03 0.45 1.1 T 7 -158.9473570 -0.936187E-06 0.267E-03 0.46 3.8 T 8 -158.9473573 -0.239249E-06 0.155E-03 0.46 6.5 T 9 -158.9473573 -0.877903E-07 0.121E-03 0.46 8.4 T 10 -158.9473574 -0.119798E-07 0.300E-04 0.46 33.8 T 11 -158.9473574 -0.379504E-08 0.164E-04 0.46 61.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.049 sec * total energy : -156.8954234 Eh change -0.2873793E-03 Eh gradient norm : 0.0068784 Eh/α predicted -0.3211370E-03 ( 11.75%) displ. norm : 0.4771338 α lambda -0.2515052E-03 maximum displ.: 0.2733664 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -158.9442846 -0.158944E+03 0.653E-02 0.43 0.0 T 2 -158.9442205 0.640498E-04 0.619E-02 0.47 1.0 T 3 -158.9442787 -0.581549E-04 0.575E-02 0.44 1.0 T 4 -158.9443516 -0.729539E-04 0.497E-02 0.45 1.0 T 5 -158.9443567 -0.503279E-05 0.174E-02 0.45 1.0 T 6 -158.9443735 -0.167762E-04 0.106E-02 0.45 1.0 T 7 -158.9443742 -0.726474E-06 0.196E-03 0.45 5.2 T 8 -158.9443743 -0.109529E-06 0.975E-04 0.45 10.4 T 9 -158.9443743 -0.167420E-07 0.924E-04 0.45 11.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.049 sec * total energy : -156.8956003 Eh change -0.1769399E-03 Eh gradient norm : 0.0048054 Eh/α predicted -0.1543830E-03 ( -12.75%) displ. norm : 0.3505747 α lambda -0.1608301E-03 maximum displ.: 0.2021279 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -158.9449401 -0.158945E+03 0.455E-02 0.43 0.0 T 2 -158.9449200 0.200519E-04 0.495E-02 0.46 1.0 T 3 -158.9449641 -0.440499E-04 0.367E-02 0.45 1.0 T 4 -158.9449729 -0.886030E-05 0.333E-02 0.44 1.0 T 5 -158.9449786 -0.566383E-05 0.940E-03 0.44 1.1 T 6 -158.9449841 -0.545477E-05 0.554E-03 0.45 1.8 T 7 -158.9449844 -0.300153E-06 0.161E-03 0.45 6.3 T 8 -158.9449844 -0.408482E-07 0.765E-04 0.45 13.3 T 9 -158.9449844 0.442762E-08 0.756E-04 0.45 13.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.049 sec * total energy : -156.8957228 Eh change -0.1224774E-03 Eh gradient norm : 0.0034034 Eh/α predicted -0.9030050E-04 ( -26.27%) displ. norm : 0.3577263 α lambda -0.1442690E-03 maximum displ.: 0.2070375 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -158.9453101 -0.158945E+03 0.445E-02 0.44 0.0 T 2 -158.9452959 0.141601E-04 0.451E-02 0.46 1.0 T 3 -158.9453224 -0.264120E-04 0.392E-02 0.45 1.0 T 4 -158.9453309 -0.855977E-05 0.319E-02 0.44 1.0 T 5 -158.9453402 -0.926264E-05 0.101E-02 0.45 1.0 T 6 -158.9453447 -0.454944E-05 0.538E-03 0.45 1.9 T 7 -158.9453449 -0.175438E-06 0.148E-03 0.45 6.8 T 8 -158.9453449 -0.353460E-07 0.730E-04 0.45 13.9 T 9 -158.9453449 0.826759E-08 0.715E-04 0.45 14.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.049 sec * total energy : -156.8958216 Eh change -0.9882333E-04 Eh gradient norm : 0.0029808 Eh/α predicted -0.8136701E-04 ( -17.66%) displ. norm : 0.2350320 α lambda -0.8011683E-04 maximum displ.: 0.1399194 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -158.9469574 -0.158947E+03 0.260E-02 0.45 0.0 T 2 -158.9469582 -0.858016E-06 0.189E-02 0.46 1.0 T 3 -158.9469553 0.297974E-05 0.227E-02 0.45 1.0 T 4 -158.9469589 -0.361647E-05 0.154E-02 0.45 1.0 T 5 -158.9469642 -0.529574E-05 0.693E-03 0.45 1.5 T 6 -158.9469646 -0.433410E-06 0.257E-03 0.45 4.0 T 7 -158.9469647 -0.125687E-06 0.116E-03 0.45 8.8 T 8 -158.9469648 -0.231310E-07 0.361E-04 0.45 28.2 T 9 -158.9469648 -0.229818E-08 0.294E-04 0.45 34.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -156.8958731 Eh change -0.5154662E-04 Eh gradient norm : 0.0033304 Eh/α predicted -0.4227239E-04 ( -17.99%) displ. norm : 0.1911783 α lambda -0.5371175E-04 maximum displ.: 0.1158146 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -158.9464431 -0.158946E+03 0.241E-02 0.45 0.0 T 2 -158.9464398 0.329287E-05 0.330E-02 0.46 1.0 T 3 -158.9464460 -0.615763E-05 0.151E-02 0.45 1.0 T 4 -158.9464444 0.156311E-05 0.833E-03 0.45 1.2 T 5 -158.9464464 -0.200139E-05 0.432E-03 0.46 2.3 T 6 -158.9464468 -0.342998E-06 0.246E-03 0.46 4.1 T 7 -158.9464468 -0.708266E-07 0.597E-04 0.46 17.0 T 8 -158.9464468 -0.751314E-08 0.346E-04 0.45 29.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -156.8959141 Eh change -0.4091579E-04 Eh gradient norm : 0.0022621 Eh/α predicted -0.2783974E-04 ( -31.96%) displ. norm : 0.1643770 α lambda -0.5974429E-04 maximum displ.: 0.0814209 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -158.9470947 -0.158947E+03 0.308E-02 0.46 0.0 T 2 -158.9470743 0.203534E-04 0.653E-02 0.45 1.0 T 3 -158.9470994 -0.250683E-04 0.139E-02 0.46 1.0 T 4 -158.9470992 0.227450E-06 0.151E-02 0.46 1.0 T 5 -158.9471000 -0.852683E-06 0.390E-03 0.46 2.6 T 6 -158.9471004 -0.314976E-06 0.270E-03 0.46 3.8 T 7 -158.9471006 -0.200119E-06 0.749E-04 0.46 13.6 T 8 -158.9471006 -0.141864E-08 0.427E-04 0.46 23.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8959591 Eh change -0.4506904E-04 Eh gradient norm : 0.0018006 Eh/α predicted -0.3068075E-04 ( -31.93%) displ. norm : 0.2783082 α lambda -0.5650172E-04 maximum displ.: 0.1328992 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -158.9456784 -0.158946E+03 0.570E-02 0.46 0.0 T 2 -158.9455926 0.858602E-04 0.133E-01 0.45 1.0 T 3 -158.9456970 -0.104395E-03 0.212E-02 0.46 1.0 T 4 -158.9456943 0.263266E-05 0.266E-02 0.46 1.0 T 5 -158.9456978 -0.347574E-05 0.707E-03 0.46 1.4 T 6 -158.9456988 -0.103418E-05 0.504E-03 0.46 2.0 T 7 -158.9456995 -0.695729E-06 0.126E-03 0.46 8.1 T 8 -158.9456995 -0.126867E-07 0.683E-04 0.46 14.9 T 9 -158.9456995 0.153825E-07 0.771E-04 0.46 13.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.049 sec * total energy : -156.8960011 Eh change -0.4199370E-04 Eh gradient norm : 0.0034746 Eh/α predicted -0.2922826E-04 ( -30.40%) displ. norm : 0.1095121 α lambda -0.4122314E-04 maximum displ.: 0.0521056 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -158.9461045 -0.158946E+03 0.204E-02 0.46 0.0 T 2 -158.9460907 0.137803E-04 0.481E-02 0.45 1.0 T 3 -158.9461070 -0.162203E-04 0.764E-03 0.46 1.3 T 4 -158.9461062 0.727265E-06 0.105E-02 0.46 1.0 T 5 -158.9461070 -0.806648E-06 0.209E-03 0.46 4.9 T 6 -158.9461071 -0.939488E-07 0.131E-03 0.46 7.8 T 7 -158.9461072 -0.616575E-07 0.527E-04 0.46 19.3 T 8 -158.9461072 -0.951306E-08 0.177E-04 0.46 57.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8960257 Eh change -0.2455902E-04 Eh gradient norm : 0.0030992 Eh/α predicted -0.2086164E-04 ( -15.06%) displ. norm : 0.0968894 α lambda -0.3754353E-04 maximum displ.: 0.0450455 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.7694848 α energy gain -0.7115678E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8978596373021505E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010121 0.010218 0.010323 0.010436 0.010598 0.010743 0.010762 0.010912 0.011103 0.011362 0.011558 Highest eigenvalues 2.267174 2.269314 2.290834 2.298917 2.303912 2.412975 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -158.9469217 -0.158947E+03 0.165E-02 0.45 0.0 T 2 -158.9469147 0.701357E-05 0.358E-02 0.46 1.0 T 3 -158.9469234 -0.871683E-05 0.703E-03 0.46 1.4 T 4 -158.9469229 0.540053E-06 0.810E-03 0.45 1.3 T 5 -158.9469235 -0.614765E-06 0.285E-03 0.46 3.6 T 6 -158.9469237 -0.214899E-06 0.147E-03 0.46 6.9 T 7 -158.9469238 -0.175480E-07 0.361E-04 0.46 28.1 T 8 -158.9469238 -0.317701E-08 0.204E-04 0.46 49.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8960555 Eh change -0.2984567E-04 Eh gradient norm : 0.0019601 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0395268 α lambda -0.1707513E-04 maximum displ.: 0.0130323 α in ANC's #2, #1, #27, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -158.9463683 -0.158946E+03 0.146E-02 0.45 0.0 T 2 -158.9463678 0.500609E-06 0.204E-02 0.46 1.0 T 3 -158.9463690 -0.124224E-05 0.579E-03 0.46 1.8 T 4 -158.9463686 0.450770E-06 0.482E-03 0.45 2.1 T 5 -158.9463690 -0.477418E-06 0.213E-03 0.45 4.8 T 6 -158.9463691 -0.683683E-07 0.626E-04 0.46 16.2 T 7 -158.9463691 -0.880874E-09 0.440E-04 0.45 23.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -156.8960687 Eh change -0.1317795E-04 Eh gradient norm : 0.0013683 Eh/α predicted -0.8551981E-05 ( -35.10%) displ. norm : 0.0975469 α lambda -0.2954175E-04 maximum displ.: 0.0351566 α in ANC's #2, #1, #27, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -158.9455179 -0.158946E+03 0.258E-02 0.45 0.0 T 2 -158.9455006 0.172893E-04 0.517E-02 0.45 1.0 T 3 -158.9455221 -0.214450E-04 0.119E-02 0.46 1.0 T 4 -158.9455209 0.114207E-05 0.113E-02 0.45 1.0 T 5 -158.9455223 -0.141636E-05 0.448E-03 0.45 2.3 T 6 -158.9455228 -0.499006E-06 0.132E-03 0.45 7.7 T 7 -158.9455229 -0.451483E-07 0.904E-04 0.45 11.2 T 8 -158.9455229 -0.719726E-08 0.304E-04 0.45 33.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8960678 Eh change 0.9520784E-06 Eh gradient norm : 0.0037371 Eh/α predicted -0.1483933E-04 (*******%) displ. norm : 0.0197544 α lambda -0.2972849E-04 maximum displ.: 0.0071742 α in ANC's #2, #5, #55, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -158.9460699 -0.158946E+03 0.890E-03 0.45 0.0 T 2 -158.9460695 0.321227E-06 0.106E-02 0.45 1.0 T 3 -158.9460700 -0.464405E-06 0.594E-03 0.45 1.7 T 4 -158.9460699 0.776750E-07 0.696E-03 0.45 1.5 T 5 -158.9460703 -0.333752E-06 0.930E-04 0.45 10.9 T 6 -158.9460703 -0.250242E-07 0.405E-04 0.45 25.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.049 sec * total energy : -156.8960893 Eh change -0.2149770E-04 Eh gradient norm : 0.0020431 Eh/α predicted -0.1487309E-04 ( -30.82%) displ. norm : 0.0423795 α lambda -0.1907092E-04 maximum displ.: 0.0194589 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -158.9467437 -0.158947E+03 0.890E-03 0.45 0.0 T 2 -158.9467435 0.253717E-06 0.124E-02 0.45 1.0 T 3 -158.9467441 -0.631954E-06 0.481E-03 0.45 2.1 T 4 -158.9467439 0.182415E-06 0.617E-03 0.45 1.6 T 5 -158.9467442 -0.259971E-06 0.140E-03 0.45 7.3 T 6 -158.9467442 -0.306847E-07 0.727E-04 0.45 14.0 T 7 -158.9467442 -0.480713E-08 0.355E-04 0.45 28.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -156.8961014 Eh change -0.1210352E-04 Eh gradient norm : 0.0006469 Eh/α predicted -0.9553025E-05 ( -21.07%) displ. norm : 0.0772015 α lambda -0.7979153E-05 maximum displ.: 0.0356950 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -158.9470377 -0.158947E+03 0.138E-02 0.45 0.0 T 2 -158.9470312 0.648016E-05 0.326E-02 0.45 1.0 T 3 -158.9470388 -0.764521E-05 0.505E-03 0.45 2.0 T 4 -158.9470385 0.347605E-06 0.646E-03 0.45 1.6 T 5 -158.9470389 -0.410616E-06 0.231E-03 0.45 4.4 T 6 -158.9470390 -0.720632E-07 0.112E-03 0.45 9.1 T 7 -158.9470390 -0.150377E-07 0.352E-04 0.45 28.9 T 8 -158.9470390 -0.671633E-09 0.246E-04 0.45 41.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -156.8961106 Eh change -0.9275518E-05 Eh gradient norm : 0.0011372 Eh/α predicted -0.4001259E-05 ( -56.86%) displ. norm : 0.1351991 α lambda -0.1285272E-04 maximum displ.: 0.0614598 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -158.9469933 -0.158947E+03 0.252E-02 0.45 0.0 T 2 -158.9469593 0.339268E-04 0.666E-02 0.45 1.0 T 3 -158.9469982 -0.388316E-04 0.750E-03 0.45 1.4 T 4 -158.9469971 0.103162E-05 0.102E-02 0.45 1.0 T 5 -158.9469982 -0.108910E-05 0.322E-03 0.45 3.2 T 6 -158.9469984 -0.184811E-06 0.181E-03 0.45 5.6 T 7 -158.9469984 -0.211787E-07 0.478E-04 0.45 21.3 T 8 -158.9469984 -0.355172E-08 0.245E-04 0.45 41.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8961263 Eh change -0.1569626E-04 Eh gradient norm : 0.0010906 Eh/α predicted -0.6484755E-05 ( -58.69%) displ. norm : 0.2122046 α lambda -0.1669826E-04 maximum displ.: 0.0955475 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -158.9467223 -0.158947E+03 0.376E-02 0.45 0.0 T 2 -158.9466316 0.906983E-04 0.102E-01 0.44 1.0 T 3 -158.9467347 -0.103115E-03 0.109E-02 0.45 1.0 T 4 -158.9467332 0.153919E-05 0.151E-02 0.45 1.0 T 5 -158.9467348 -0.164504E-05 0.388E-03 0.45 2.6 T 6 -158.9467352 -0.342527E-06 0.232E-03 0.45 4.4 T 7 -158.9467352 -0.540649E-07 0.716E-04 0.45 14.2 T 8 -158.9467352 -0.105467E-07 0.303E-04 0.45 33.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.049 sec * total energy : -156.8961457 Eh change -0.1932328E-04 Eh gradient norm : 0.0009226 Eh/α predicted -0.8519442E-05 ( -55.91%) displ. norm : 0.2471389 α lambda -0.1658935E-04 maximum displ.: 0.1117249 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -158.9465725 -0.158947E+03 0.413E-02 0.45 0.0 T 2 -158.9464553 0.117171E-03 0.111E-01 0.44 1.0 T 3 -158.9465882 -0.132859E-03 0.126E-02 0.45 1.0 T 4 -158.9465865 0.163305E-05 0.171E-02 0.45 1.0 T 5 -158.9465883 -0.178999E-05 0.392E-03 0.45 2.6 T 6 -158.9465887 -0.401409E-06 0.215E-03 0.45 4.7 T 7 -158.9465888 -0.798420E-07 0.935E-04 0.45 10.9 T 8 -158.9465888 -0.179532E-07 0.423E-04 0.45 24.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -156.8961652 Eh change -0.1953028E-04 Eh gradient norm : 0.0010574 Eh/α predicted -0.8521221E-05 ( -56.37%) displ. norm : 0.3033411 α lambda -0.2005696E-04 maximum displ.: 0.1370381 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -158.9463526 -0.158946E+03 0.456E-02 0.45 0.0 T 2 -158.9462133 0.139248E-03 0.117E-01 0.44 1.0 T 3 -158.9463717 -0.158355E-03 0.158E-02 0.45 1.0 T 4 -158.9463696 0.208440E-05 0.207E-02 0.45 1.0 T 5 -158.9463720 -0.245987E-05 0.439E-03 0.45 2.3 T 6 -158.9463726 -0.581493E-06 0.218E-03 0.45 4.6 T 7 -158.9463727 -0.974763E-07 0.133E-03 0.45 7.6 T 8 -158.9463728 -0.466156E-07 0.613E-04 0.45 16.6 T 9 -158.9463728 0.151690E-08 0.413E-04 0.45 24.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -156.8961883 Eh change -0.2307919E-04 Eh gradient norm : 0.0010916 Eh/α predicted -0.1044159E-04 ( -54.76%) displ. norm : 0.2836660 α lambda -0.1925632E-04 maximum displ.: 0.1273124 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -158.9465832 -0.158947E+03 0.393E-02 0.45 0.0 T 2 -158.9464963 0.869126E-04 0.905E-02 0.44 1.0 T 3 -158.9465955 -0.991948E-04 0.167E-02 0.45 1.0 T 4 -158.9465938 0.170491E-05 0.197E-02 0.45 1.0 T 5 -158.9465963 -0.250925E-05 0.363E-03 0.45 2.8 T 6 -158.9465968 -0.434915E-06 0.174E-03 0.45 5.8 T 7 -158.9465968 -0.324120E-07 0.136E-03 0.45 7.5 T 8 -158.9465969 -0.629910E-07 0.694E-04 0.45 14.6 T 9 -158.9465969 0.113829E-09 0.367E-04 0.45 27.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962092 Eh change -0.2090576E-04 Eh gradient norm : 0.0008478 Eh/α predicted -0.9974896E-05 ( -52.29%) displ. norm : 0.1721871 α lambda -0.1113793E-04 maximum displ.: 0.0797125 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -158.9470198 -0.158947E+03 0.223E-02 0.45 0.0 T 2 -158.9470091 0.107229E-04 0.357E-02 0.44 1.0 T 3 -158.9470211 -0.120272E-04 0.140E-02 0.45 1.0 T 4 -158.9470212 -0.362515E-07 0.116E-02 0.45 1.0 T 5 -158.9470224 -0.117915E-05 0.210E-03 0.45 4.8 T 6 -158.9470225 -0.133465E-06 0.114E-03 0.45 8.9 T 7 -158.9470225 -0.102746E-07 0.756E-04 0.45 13.4 T 8 -158.9470225 -0.127346E-07 0.405E-04 0.45 25.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962213 Eh change -0.1212187E-04 Eh gradient norm : 0.0005219 Eh/α predicted -0.5643505E-05 ( -53.44%) displ. norm : 0.1107404 α lambda -0.6658401E-05 maximum displ.: 0.0570333 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -158.9470584 -0.158947E+03 0.154E-02 0.45 0.0 T 2 -158.9470586 -0.206519E-06 0.118E-02 0.45 1.0 T 3 -158.9470580 0.575623E-06 0.151E-02 0.45 1.0 T 4 -158.9470588 -0.764121E-06 0.569E-03 0.45 1.8 T 5 -158.9470591 -0.295956E-06 0.178E-03 0.45 5.7 T 6 -158.9470591 -0.391283E-07 0.108E-03 0.45 9.4 T 7 -158.9470591 -0.113119E-07 0.499E-04 0.45 20.4 T 8 -158.9470591 -0.370028E-08 0.223E-04 0.45 45.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962291 Eh change -0.7779228E-05 Eh gradient norm : 0.0004757 Eh/α predicted -0.3349317E-05 ( -56.95%) displ. norm : 0.1081242 α lambda -0.6936372E-05 maximum displ.: 0.0586215 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -158.9471023 -0.158947E+03 0.180E-02 0.44 0.0 T 2 -158.9470993 0.303873E-05 0.133E-02 0.45 1.0 T 3 -158.9470754 0.238335E-04 0.283E-02 0.44 1.0 T 4 -158.9470990 -0.235272E-04 0.997E-03 0.44 1.0 T 5 -158.9471037 -0.476737E-05 0.383E-03 0.45 2.7 T 6 -158.9471039 -0.146383E-06 0.157E-03 0.45 6.5 T 7 -158.9471039 -0.111918E-07 0.359E-04 0.45 28.3 T 8 -158.9471039 -0.123333E-08 0.196E-04 0.45 51.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962372 Eh change -0.8135541E-05 Eh gradient norm : 0.0005906 Eh/α predicted -0.3487772E-05 ( -57.13%) displ. norm : 0.1242343 α lambda -0.7260591E-05 maximum displ.: 0.0672493 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -158.9467611 -0.158947E+03 0.210E-02 0.44 0.0 T 2 -158.9467553 0.578363E-05 0.168E-02 0.45 1.0 T 3 -158.9467336 0.217303E-04 0.307E-02 0.44 1.0 T 4 -158.9467565 -0.229927E-04 0.126E-02 0.44 1.0 T 5 -158.9467632 -0.662631E-05 0.470E-03 0.45 2.2 T 6 -158.9467634 -0.245267E-06 0.183E-03 0.45 5.6 T 7 -158.9467634 -0.225201E-07 0.444E-04 0.45 22.9 T 8 -158.9467634 -0.332398E-08 0.248E-04 0.45 41.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962456 Eh change -0.8432383E-05 Eh gradient norm : 0.0006449 Eh/α predicted -0.3658312E-05 ( -56.62%) displ. norm : 0.1259741 α lambda -0.6578611E-05 maximum displ.: 0.0683762 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -158.9466303 -0.158947E+03 0.212E-02 0.44 0.0 T 2 -158.9466247 0.564962E-05 0.163E-02 0.45 1.0 T 3 -158.9466019 0.227567E-04 0.280E-02 0.44 1.0 T 4 -158.9466298 -0.279139E-04 0.140E-02 0.44 1.0 T 5 -158.9466317 -0.191107E-05 0.642E-03 0.44 1.6 T 6 -158.9466330 -0.125500E-05 0.187E-03 0.45 5.4 T 7 -158.9466330 -0.209007E-07 0.453E-04 0.45 22.4 T 8 -158.9466330 -0.220564E-08 0.296E-04 0.45 34.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962530 Eh change -0.7364351E-05 Eh gradient norm : 0.0004975 Eh/α predicted -0.3314897E-05 ( -54.99%) displ. norm : 0.1070356 α lambda -0.4903500E-05 maximum displ.: 0.0575450 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -158.9465831 -0.158947E+03 0.171E-02 0.44 0.0 T 2 -158.9465824 0.735058E-06 0.131E-02 0.45 1.0 T 3 -158.9465795 0.292454E-05 0.164E-02 0.44 1.0 T 4 -158.9465834 -0.391096E-05 0.110E-02 0.44 1.0 T 5 -158.9465839 -0.499132E-06 0.343E-03 0.44 3.0 T 6 -158.9465843 -0.417153E-06 0.182E-03 0.45 5.6 T 7 -158.9465844 -0.757561E-07 0.395E-04 0.45 25.7 T 8 -158.9465844 -0.861661E-09 0.226E-04 0.45 45.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962584 Eh change -0.5426872E-05 Eh gradient norm : 0.0003661 Eh/α predicted -0.2466567E-05 ( -54.55%) displ. norm : 0.0932204 α lambda -0.3926836E-05 maximum displ.: 0.0487872 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -158.9465732 -0.158947E+03 0.147E-02 0.44 0.0 T 2 -158.9465727 0.503823E-06 0.160E-02 0.45 1.0 T 3 -158.9465736 -0.848736E-06 0.113E-02 0.45 1.0 T 4 -158.9465733 0.338739E-06 0.626E-03 0.44 1.6 T 5 -158.9465739 -0.689567E-06 0.257E-03 0.45 4.0 T 6 -158.9465741 -0.162443E-06 0.153E-03 0.45 6.6 T 7 -158.9465742 -0.507418E-07 0.301E-04 0.45 33.8 T 8 -158.9465742 -0.712930E-09 0.180E-04 0.45 56.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -156.8962627 Eh change -0.4318153E-05 Eh gradient norm : 0.0003722 Eh/α predicted -0.1972761E-05 ( -54.31%) displ. norm : 0.0926292 α lambda -0.3501242E-05 maximum displ.: 0.0478841 α in ANC's #4, #7, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 60 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0446028 Eh -27.9886 kcal/mol total RMSD : 1.4314654 a0 0.7575 Å total power (kW/mol): -1.9517417 (step) -9.9664 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.750 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.453 sec ( 3.859%) ANC generation ... 0 min, 0.028 sec ( 0.237%) coordinate transformation ... 0 min, 0.004 sec ( 0.036%) single point calculation ... 0 min, 11.187 sec ( 95.208%) optimization log ... 0 min, 0.030 sec ( 0.256%) hessian update ... 0 min, 0.005 sec ( 0.040%) rational function ... 0 min, 0.025 sec ( 0.209%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -3.46976747726182 2.93142495854577 4.19985989788423 Mo -4.32617272235530 1.47760060488279 5.16105265900003 N -5.59872007771607 1.55800716871745 6.61878853145635 C -5.27194807617723 2.23764321410585 7.85491812813612 C -3.99755435625304 3.05717466302669 7.62525225608450 N -3.09424875445277 2.31645510893195 6.73437697613521 C -2.08634024327888 3.21067993241382 6.14883455667510 C -2.68962009072563 3.91303053591620 4.93514949643845 C -2.43816217035829 1.20333645639374 7.43468176108429 C -1.99711044891262 0.16852601300234 6.39883507664628 N -3.04417038206060 0.04803390312405 5.40100346739585 H -1.88394382470684 4.31712758396724 4.30509541935576 H -3.31604363498304 4.76299371857357 5.25275216611537 H -1.24666443701560 2.60020439753777 5.80557678343991 H -1.71962981122641 3.93446517239341 6.88778464592089 H -1.82495862143298 -0.79700055392172 6.89716457768191 H -1.04508766202786 0.46408255664981 5.92801545198584 H -3.16698824412502 0.74048638870716 8.10522006341718 H -1.58815670254425 1.55698241374847 8.03189596168224 H -6.08963925001837 2.90463662110065 8.16975492367756 H -5.12386526723317 1.50421082104977 8.66414439103029 H -4.26895127599755 3.99194884483605 7.12400300893367 H -3.50960177883326 3.29525857906681 8.57964031166026 C -3.78095207304866 3.35701601004087 2.86095668969294 C -4.83760594684494 4.48298345248949 2.83867065303301 C -6.11543892271126 4.00920005193649 3.51447381203027 O -6.81434952104212 3.18414947653622 2.58432236557849 C -7.78714090400792 2.41733809180502 3.06932570387649 N -8.14756807991561 2.54150195511645 4.34036907607405 C -9.29415870055428 1.96346413621139 4.69655446447685 N -10.18817131789272 1.41006139054969 3.93330160207364 C -9.86360787011610 1.28805033346355 2.61863025679609 C -10.78514474088358 0.76788664800842 1.69588340689045 C -10.41016554394590 0.67605487437659 0.37661917575774 C -9.12446530944456 1.08349711233686 0.01154323659472 N -8.25198199651592 1.59900864520154 0.84862919876088 C -8.61488848118122 1.71885545803130 2.12824703436235 C -2.80307502840611 -0.99140145787229 4.43390475536958 C -2.08650120747989 -0.41868852517197 3.19717172227219 C -2.13839511785317 -1.39993920689691 2.02899024177510 O -2.02269747114871 -0.77256357348617 0.74966229540818 C -3.08163063779681 -0.13088050532513 0.28107359884384 N -4.13743084001241 0.07515173434975 1.03373010645689 C -5.21510068973721 0.65133850149461 0.48026168085861 N -5.33580022630086 1.04117092182033 -0.75370534513261 C -4.25252585516950 0.89045767242154 -1.55682061502485 C -4.28482653475797 1.31036310868716 -2.90325659937308 C -3.16219087402947 1.13688584252788 -3.66959796128322 C -2.02246249884991 0.55246112266395 -3.08918752447303 N -1.96005684984833 0.15263621126786 -1.84571648629284 C -3.05177338898830 0.31024131234438 -1.08280530951990 C -6.58620561294477 0.51690450791945 6.76653819933424 C -5.93674351086142 -0.81836344530938 7.20913155212327 C -6.46045293378337 -2.01805118876432 6.42597142528001 O -6.08274837666724 -1.95306660383304 5.04438103005102 C -7.03255829353303 -1.72359988095365 4.13784340401303 N -8.26775174954957 -1.46014567942625 4.54732036296947 C -9.20398315083211 -1.34683876921790 3.61122039318297 N -9.08337643552334 -1.49024202600458 2.32549514449662 C -7.84195578989181 -1.81415637011328 1.87332727616583 C -7.63554358355900 -2.07385702718478 0.51398803146169 C -6.40513640424286 -2.55552063945125 0.11669066458138 C -5.43221807452647 -2.78264978567631 1.08554046696913 N -5.58219715919450 -2.51505495286502 2.36944099217433 C -6.75470397548292 -2.00191585513031 2.75933788584403 H -2.87577549599727 3.71115655085486 2.34073862668098 H -4.18776620895368 2.50113555256892 2.30926737003575 H -4.45929075868127 5.36866432912433 3.34833527685523 H -5.06196682810159 4.74117283370604 1.80346931667850 H -6.76544619490925 4.84546826041619 3.80114999439168 H -5.88321611049291 3.40418655428341 4.41524276486658 H -9.53806873191432 2.03454466999686 5.75064571185481 H -11.75666656595291 0.44588436749001 2.03931126453527 H -11.08454567272388 0.28450287211974 -0.36873865432469 H -8.78020614269202 1.00314524396092 -1.01132098597065 H -2.21217407260877 -1.81017905556425 4.86474464825668 H -3.77092405513782 -1.39198756468626 4.10854729213216 H -1.05277487584162 -0.15554837571677 3.42683118219286 H -2.63607854133367 0.48788020583225 2.91704094426217 H -3.09253479920606 -1.93372153737035 2.07051884361539 H -1.30750927425623 -2.10728532603375 2.05639026057607 H -6.06304377667760 0.79481089047989 1.13394721910805 H -5.18926906431738 1.75877899596251 -3.28495453292579 H -3.14078298930418 1.44341890517578 -4.70338205178936 H -1.12054305998115 0.40796124377994 -3.66840350104431 H -7.06685615160049 0.37359676238552 5.79495372498994 H -7.36217933113937 0.81517482503469 7.48722812968997 H -4.85919732894856 -0.74755146286932 7.01336828632308 H -6.10175071594278 -1.00996212456695 8.27001494890252 H -7.54941852816950 -2.08716143020395 6.49591280703493 H -6.00033164702835 -2.93748827240618 6.80256795367824 H -10.19841439160150 -1.14234042342256 3.98652343586326 H -8.44419091367079 -1.92179511813327 -0.18520831451857 H -6.20265358173047 -2.78256995896403 -0.91917960851726 H -4.48274816982608 -3.22605317581034 0.81023335553380 N -5.48330598806259 0.80473009841667 3.93518211953157 N -6.36197204443904 0.45975948249021 3.28317659514504 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9419 N1-C8=1.4536 N1-C24=1.4390 Mo2-N1=1.9419 Mo2-N3=1.9367 Mo2-N6=2.1672 Mo2-N11=1.9351 Mo2-N96=1.8151 N3-Mo2=1.9367 N3-C4=1.4480 N3-C52=1.4425 C4-N3=1.4480 C4-C5=1.5325 C4-H20=1.1012 C4-H21=1.1021 C5-C4=1.5325 C5-N6=1.4691 C5-H22=1.0949 C5-H23=1.0980 N6-Mo2=2.1672 N6-C5=1.4691 N6-C7=1.4691 N6-C9=1.4697 C7-N6=1.4691 C7-C8=1.5265 C7-H14=1.0934 C7-H15=1.0974 C8-N1=1.4536 C8-C7=1.5265 C8-H12=1.0997 C8-H13=1.1026 C9-N6=1.4697 C9-C10=1.5292 C9-H18=1.0932 C9-H19=1.0974 C10-C9=1.5292 C10-N11=1.4514 C10-H16=1.1001 C10-H17=1.1024 N11-Mo2=1.9351 N11-C10=1.4514 N11-C38=1.4401 H12-C8=1.0997 H13-C8=1.1026 H14-C7=1.0934 H15-C7=1.0974 H16-C10=1.1001 H17-C10=1.1024 H18-C9=1.0932 H19-C9=1.0974 H20-C4=1.1012 H21-C4=1.1021 H22-C5=1.0949 H23-C5=1.0980 C24-N1=1.4390 C24-C25=1.5443 C24-H66=1.1024 C24-H67=1.0965 C25-C24=1.5443 C25-C26=1.5212 C25-H68=1.0896 C25-H69=1.0902 C26-C25=1.5212 C26-O27=1.4263 C26-H70=1.0973 C26-H71=1.1097 O27-C26=1.4263 O27-C28=1.3302 C28-O27=1.3302 C28-N29=1.3270 C28-C37=1.4348 N29-C28=1.3270 N29-C30=1.3325 C30-N29=1.3325 C30-N31=1.2993 C30-H72=1.0843 N31-C30=1.2993 N31-C32=1.3596 C32-N31=1.3596 C32-C33=1.4040 C32-C37=1.4090 C33-C32=1.4040 C33-C34=1.3746 C33-H73=1.0796 C34-C33=1.3746 C34-C35=1.3973 C34-H74=1.0787 C35-C34=1.3973 C35-N36=1.3144 C35-H75=1.0822 N36-C35=1.3144 N36-C37=1.3355 C37-C28=1.4348 C37-C32=1.4090 C37-N36=1.3355 C38-N11=1.4401 C38-C39=1.5398 C38-H76=1.0978 C38-H77=1.0968 C39-C38=1.5398 C39-C40=1.5265 C39-H78=1.0911 C39-H79=1.0965 C40-C39=1.5265 C40-O41=1.4296 C40-H80=1.0941 C40-H81=1.0915 O41-C40=1.4296 O41-C42=1.3239 C42-O41=1.3239 C42-N43=1.3129 C42-C51=1.4338 N43-C42=1.3129 N43-C44=1.3415 C44-N43=1.3415 C44-N45=1.2997 C44-H82=1.0802 N45-C44=1.2997 N45-C46=1.3569 C46-N45=1.3569 C46-C47=1.4108 C46-C51=1.4153 C47-C46=1.4108 C47-C48=1.3703 C47-H83=1.0793 C48-C47=1.3703 C48-C49=1.4062 C48-H84=1.0785 C49-C48=1.4062 C49-N50=1.3077 C49-H85=1.0816 N50-C49=1.3077 N50-C51=1.3412 C51-C42=1.4338 C51-C46=1.4153 C51-N50=1.3412 C52-N3=1.4425 C52-C53=1.5494 C52-H86=1.0934 C52-H87=1.1002 C53-C52=1.5494 C53-C54=1.5254 C53-H88=1.0975 C53-H89=1.0906 C54-C53=1.5254 C54-O55=1.4338 C54-H90=1.0934 C54-H91=1.0949 O55-C54=1.4338 O55-C56=1.3329 C56-O55=1.3329 C56-N57=1.3277 C56-C65=1.4335 N57-C56=1.3277 N57-C58=1.3288 C58-N57=1.3288 C58-N59=1.2993 C58-H92=1.0824 N59-C58=1.2993 N59-C60=1.3603 C60-N59=1.3603 C60-C61=1.3992 C60-C65=1.4151 C61-C60=1.3992 C61-C62=1.3798 C61-H93=1.0798 C62-C61=1.3798 C62-C63=1.3917 C62-H94=1.0796 C63-C62=1.3917 C63-N64=1.3200 C63-H95=1.0835 N64-C63=1.3200 N64-C65=1.3379 C65-C56=1.4335 C65-C60=1.4151 C65-N64=1.3379 H66-C24=1.1024 H67-C24=1.0965 H68-C25=1.0896 H69-C25=1.0902 H70-C26=1.0973 H71-C26=1.1097 H72-C30=1.0843 H73-C33=1.0796 H74-C34=1.0787 H75-C35=1.0822 H76-C38=1.0978 H77-C38=1.0968 H78-C39=1.0911 H79-C39=1.0965 H80-C40=1.0941 H81-C40=1.0915 H82-C44=1.0802 H83-C47=1.0793 H84-C48=1.0785 H85-C49=1.0816 H86-C52=1.0934 H87-C52=1.1002 H88-C53=1.0975 H89-C53=1.0906 H90-C54=1.0934 H91-C54=1.0949 H92-C58=1.0824 H93-C61=1.0798 H94-C62=1.0796 H95-C63=1.0835 N96-Mo2=1.8151 N96-N97=1.1472 N97-N96=1.1472 C H Rav=1.0923 sigma=0.0082 Rmin=1.0785 Rmax=1.1097 42 C C Rav=1.4529 sigma=0.0640 Rmin=1.3703 Rmax=1.5494 24 N C Rav=1.3698 sigma=0.0617 Rmin=1.2993 Rmax=1.4697 27 N N Rav=1.1472 sigma=0.0000 Rmin=1.1472 Rmax=1.1472 1 O C Rav=1.3794 sigma=0.0506 Rmin=1.3239 Rmax=1.4338 6 Mo N Rav=1.9592 sigma=0.1144 Rmin=1.8151 Rmax=2.1672 5 selected bond angles (degree) -------------------- C8-N1-Mo2=119.47 C24-N1-Mo2=125.92 C24-N1-C8=112.77 N3-Mo2-N1=129.14 N6-Mo2-N1= 79.56 N6-Mo2-N3= 79.11 N11-Mo2-N1=108.80 N11-Mo2-N3=111.88 N11-Mo2-N6= 79.59 N96-Mo2-N1=102.97 N96-Mo2-N3= 96.02 N96-Mo2-N6=175.00 N96-Mo2-N11=103.43 C4-N3-Mo2=120.91 C52-N3-Mo2=119.80 C52-N3-C4=113.94 C5-C4-N3=108.10 H20-C4-N3=111.15 H20-C4-C5=109.66 H21-C4-N3=110.17 H21-C4-C5=110.74 H21-C4-H20=107.03 N6-C5-C4=109.42 H22-C5-C4=108.61 H22-C5-N6=107.77 H23-C5-C4=110.81 H23-C5-N6=111.29 H23-C5-H22=108.84 C5-N6-Mo2=106.61 C7-N6-Mo2=109.65 C7-N6-C5=110.89 C9-N6-Mo2=107.85 C9-N6-C5=111.56 C9-N6-C7=110.16 C8-C7-N6=109.01 H14-C7-N6=108.19 H14-C7-C8=108.11 H15-C7-N6=111.24 H15-C7-C8=111.34 H15-C7-H14=108.84 C7-C8-N1=107.67 H12-C8-N1=110.58 H12-C8-C7=109.58 H13-C8-N1=111.18 H13-C8-C7=110.50 H13-C8-H12=107.34 C10-C9-N6=108.57 H18-C9-N6=108.38 H18-C9-C10=108.74 H19-C9-N6=111.16 H19-C9-C10=111.30 H19-C9-H18=108.61 N11-C10-C9=108.29 H16-C10-C9=109.40 H16-C10-N11=110.58 H17-C10-C9=110.91 H17-C10-N11=110.59 H17-C10-H16=107.07 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 57.11 N3-Mo2-N1-C24=253.76 N6-Mo2-N1-C8=350.55 N6-Mo2-N1-C24=187.19 N11-Mo2-N1-C8=275.43 N11-Mo2-N1-C24=112.07 N96-Mo2-N1-C8=166.15 N96-Mo2-N1-C24= 2.79 C4-N3-Mo2-N1=302.01 C4-N3-Mo2-N6= 8.77 C4-N3-Mo2-N11= 82.78 C4-N3-Mo2-N96=189.88 C52-N3-Mo2-N1=149.39 C52-N3-Mo2-N6=216.15 C52-N3-Mo2-N11=290.16 C52-N3-Mo2-N96= 37.26 C5-C4-N3-Mo2= 12.33 C5-C4-N3-C52=166.44 H20-C4-N3-Mo2=132.73 H20-C4-N3-C52=286.83 H21-C4-N3-Mo2=251.19 H21-C4-N3-C52= 45.30 N6-C5-C4-N3=323.32 N6-C5-C4-H20=202.00 N6-C5-C4-H21= 84.10 H22-C5-C4-N3= 80.73 H22-C5-C4-H20=319.40 H22-C5-C4-H21=201.50 H23-C5-C4-N3=200.23 H23-C5-C4-H20= 78.91 H23-C5-C4-H21=321.01 C5-N6-Mo2-N1=105.11 C5-N6-Mo2-N3=331.55 C5-N6-Mo2-N11=216.64 C5-N6-Mo2-N96=344.24 C7-N6-Mo2-N1=345.00 C7-N6-Mo2-N3=211.44 C7-N6-Mo2-N11= 96.53 C7-N6-Mo2-N96=224.13 C9-N6-Mo2-N1=225.03 C9-N6-Mo2-N3= 91.47 C9-N6-Mo2-N11=336.57 C9-N6-Mo2-N96=104.16 Mo2-N6-C5-C4= 42.53 Mo2-N6-C5-H22=284.60 Mo2-N6-C5-H23=165.33 C7-N6-C5-C4=161.83 C7-N6-C5-H22= 43.91 C7-N6-C5-H23=284.64 C9-N6-C5-C4=285.03 C9-N6-C5-H22=167.10 C9-N6-C5-H23= 47.83 C8-C7-N6-Mo2= 34.56 C8-C7-N6-C5=277.09 C8-C7-N6-C9=153.10 H14-C7-N6-Mo2=277.22 H14-C7-N6-C5=159.75 H14-C7-N6-C9= 35.76 H15-C7-N6-Mo2=157.72 H15-C7-N6-C5= 40.25 H15-C7-N6-C9=276.26 C7-C8-N1-Mo2= 30.73 C7-C8-N1-C24=196.16 H12-C8-N1-Mo2=150.42 H12-C8-N1-C24=315.85 H13-C8-N1-Mo2=269.56 H13-C8-N1-C24= 74.99 N1-C8-C7-N6=318.68 N1-C8-C7-H14= 76.07 N1-C8-C7-H15=195.58 H12-C8-C7-N6=198.36 H12-C8-C7-H14=315.75 H12-C8-C7-H15= 75.26 H13-C8-C7-N6= 80.28 H13-C8-C7-H14=197.67 H13-C8-C7-H15=317.18 C10-C9-N6-Mo2= 40.37 C10-C9-N6-C5=157.13 C10-C9-N6-C7=280.73 H18-C9-N6-Mo2=282.42 H18-C9-N6-C5= 39.17 H18-C9-N6-C7=162.78 H19-C9-N6-Mo2=163.13 H19-C9-N6-C5=279.88 H19-C9-N6-C7= 43.49 N11-C10-C9-N6=319.73 N11-C10-C9-H18= 77.46 N11-C10-C9-H19=197.06 H16-C10-C9-N6=199.14 H16-C10-C9-H18=316.87 H16-C10-C9-H19= 76.47 H17-C10-C9-N6= 81.25 H17-C10-C9-H18=198.98 H17-C10-C9-H19=318.57 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 268 : : # atomic orbitals 267 : : # shells 153 : : # electrons 285 : : 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 -158.9465742 -0.158947E+03 0.142E-04 0.45 0.0 T 2 -158.9465741 0.837315E-08 0.499E-04 0.45 20.3 T 3 -158.9465742 -0.924771E-08 0.827E-05 0.45 122.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7679939 -20.8982 ... ... ... ... 137 2.0000 -0.3945729 -10.7369 138 2.0000 -0.3932987 -10.7022 139 2.0000 -0.3926874 -10.6856 140 2.0000 -0.3896835 -10.6038 141 2.0000 -0.3731706 -10.1545 142 1.9851 -0.3443625 -9.3706 143 1.0147 -0.3363963 -9.1538 (HOMO) 144 0.0002 -0.3200124 -8.7080 (LUMO) 145 0.0000 -0.3167164 -8.6183 146 0.0000 -0.3142842 -8.5521 147 -0.2862912 -7.7904 148 -0.2845113 -7.7419 ... ... ... 267 1.8207785 49.5459 ------------------------------------------------------------- HL-Gap 0.0163839 Eh 0.4458 eV Fermi-level -0.3342996 Eh -9.0968 eV SCC (total) 0 d, 0 h, 0 min, 0.107 sec SCC setup ... 0 min, 0.002 sec ( 2.259%) Dispersion ... 0 min, 0.002 sec ( 2.198%) classical contributions ... 0 min, 0.000 sec ( 0.195%) integral evaluation ... 0 min, 0.012 sec ( 11.291%) iterations ... 0 min, 0.039 sec ( 36.543%) molecular gradient ... 0 min, 0.049 sec ( 45.713%) printout ... 0 min, 0.002 sec ( 1.755%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.896262749255 Eh :: :: total w/o Gsasa/hb -156.856709966757 Eh :: :: gradient norm 0.000373455639 Eh/a0 :: :: HOMO-LUMO gap 0.445828717114 eV :: ::.................................................:: :: SCC energy -158.946574157401 Eh :: :: -> isotropic ES 0.269759675469 Eh :: :: -> anisotropic ES 0.004552462203 Eh :: :: -> anisotropic XC 0.110990581434 Eh :: :: -> dispersion -0.163243608941 Eh :: :: -> Gsolv -0.120056306676 Eh :: :: -> Gelec -0.080503524178 Eh :: :: -> Gsasa -0.044076662370 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.038879475458 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000001042 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00037 estimated CPU time 61.90 min estimated wall time 5.16 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.09 17.24 22.03 23.36 35.25 37.67 eigval : 40.92 42.92 45.78 56.08 61.02 64.77 eigval : 72.73 76.04 80.15 90.76 94.57 100.04 eigval : 112.76 118.80 126.15 131.56 141.66 147.21 eigval : 151.92 157.31 159.79 169.91 174.65 183.40 eigval : 190.81 192.47 206.34 215.28 216.54 221.93 eigval : 227.60 233.93 250.65 253.87 257.47 269.16 eigval : 276.21 278.38 280.81 285.77 304.85 308.97 eigval : 314.57 323.59 361.18 363.90 378.74 383.66 eigval : 391.77 393.44 395.11 405.01 414.42 422.05 eigval : 428.10 436.66 441.22 448.03 452.76 455.43 eigval : 472.07 477.82 484.09 495.06 501.13 503.49 eigval : 504.53 513.62 522.52 525.14 529.97 536.81 eigval : 543.06 556.55 557.11 578.51 594.01 596.42 eigval : 599.98 608.68 613.77 617.27 636.48 638.29 eigval : 642.53 657.93 738.19 747.24 747.79 753.12 eigval : 762.62 777.57 780.71 788.78 790.91 793.85 eigval : 800.84 804.32 819.13 824.70 826.42 827.86 eigval : 858.39 861.92 877.89 881.73 889.61 892.52 eigval : 896.28 902.68 903.94 904.95 906.20 908.97 eigval : 909.92 910.27 915.20 926.63 929.54 935.00 eigval : 948.98 957.42 972.25 975.33 989.07 1001.68 eigval : 1020.72 1026.69 1034.28 1034.71 1046.70 1060.99 eigval : 1067.00 1068.81 1071.17 1073.17 1074.61 1077.32 eigval : 1079.85 1084.67 1087.02 1096.74 1101.70 1103.53 eigval : 1105.99 1112.36 1120.92 1126.92 1130.41 1132.77 eigval : 1134.36 1135.71 1144.41 1148.12 1154.24 1173.03 eigval : 1181.59 1183.69 1188.49 1190.53 1195.39 1201.55 eigval : 1207.14 1215.13 1216.31 1217.56 1221.05 1224.59 eigval : 1230.79 1232.16 1233.06 1234.97 1238.20 1248.61 eigval : 1253.38 1255.84 1260.74 1263.84 1270.47 1275.46 eigval : 1286.08 1290.62 1296.77 1303.18 1304.89 1310.18 eigval : 1312.40 1319.56 1319.97 1321.82 1322.79 1328.08 eigval : 1333.37 1333.48 1336.74 1337.47 1342.19 1342.42 eigval : 1346.04 1346.69 1351.83 1355.10 1365.42 1369.60 eigval : 1372.90 1378.70 1403.42 1415.49 1421.97 1423.76 eigval : 1425.86 1429.19 1434.13 1442.57 1443.41 1446.96 eigval : 1451.47 1453.23 1454.00 1454.63 1461.33 1466.36 eigval : 1467.29 1472.91 1487.18 1491.24 1493.33 1520.64 eigval : 1528.49 1532.08 1535.52 1546.05 1561.26 1577.08 eigval : 1581.70 1582.70 1977.52 2731.23 2820.56 2822.50 eigval : 2829.95 2839.77 2867.16 2871.49 2874.46 2882.84 eigval : 2897.04 2901.05 2905.41 2912.09 2914.31 2915.84 eigval : 2919.69 2927.12 2931.49 2939.10 2947.38 2960.51 eigval : 2961.03 2966.51 2968.53 2975.06 2982.29 2988.32 eigval : 2988.97 3003.81 3007.74 3030.43 3039.65 3045.41 eigval : 3056.68 3068.20 3078.23 3079.66 3087.15 3091.05 eigval : 3091.77 3099.87 3104.93 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7679940 -20.8982 ... ... ... ... 131 2.0000 -0.4324217 -11.7668 132 2.0000 -0.4266458 -11.6096 133 2.0000 -0.4258857 -11.5889 134 2.0000 -0.4212606 -11.4631 135 2.0000 -0.4198834 -11.4256 136 2.0000 -0.4024877 -10.9522 137 2.0000 -0.3945731 -10.7369 138 2.0000 -0.3932986 -10.7022 139 2.0000 -0.3926877 -10.6856 140 2.0000 -0.3896836 -10.6038 141 2.0000 -0.3731712 -10.1545 142 1.9851 -0.3443632 -9.3706 143 1.0147 -0.3363970 -9.1538 (HOMO) 144 0.0002 -0.3200125 -8.7080 (LUMO) 145 0.0000 -0.3167165 -8.6183 146 0.0000 -0.3142842 -8.5521 147 -0.2862912 -7.7904 148 -0.2845113 -7.7419 149 -0.2773544 -7.5472 150 -0.2520982 -6.8599 151 -0.2513460 -6.8395 152 -0.2479735 -6.7477 153 -0.2380819 -6.4785 154 -0.2342909 -6.3754 ... ... ... 267 1.8207771 49.5459 ------------------------------------------------------------- HL-Gap 0.0163845 Eh 0.4458 eV Fermi-level -0.3343002 Eh -9.0968 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.285 27.359 7.768 2 42 Mo 5.201 0.405 370.092 39.567 3 7 N 2.676 -0.280 27.230 7.750 4 6 C 3.848 0.010 20.384 6.422 5 6 C 3.869 -0.016 20.822 6.489 6 7 N 3.552 -0.112 23.430 7.189 7 6 C 3.839 -0.018 20.869 6.499 8 6 C 3.861 0.008 20.408 6.425 9 6 C 3.855 -0.020 20.889 6.500 10 6 C 3.857 0.004 20.471 6.435 11 7 N 2.677 -0.267 26.907 7.704 12 1 H 0.923 0.057 2.230 2.335 13 1 H 0.923 0.042 2.428 2.437 14 1 H 0.924 0.086 1.922 2.168 15 1 H 0.924 0.077 2.008 2.216 16 1 H 0.923 0.059 2.209 2.324 17 1 H 0.923 0.052 2.300 2.372 18 1 H 0.924 0.080 1.975 2.198 19 1 H 0.924 0.079 1.989 2.205 20 1 H 0.923 0.050 2.315 2.379 21 1 H 0.923 0.053 2.288 2.366 22 1 H 0.924 0.076 2.019 2.222 23 1 H 0.923 0.079 1.993 2.208 24 6 C 3.812 0.013 20.353 6.421 25 6 C 3.800 -0.084 22.105 6.694 26 6 C 3.703 0.059 19.727 6.350 27 8 O 1.706 -0.263 18.359 5.785 28 6 C 2.878 0.323 21.531 7.607 29 7 N 1.831 -0.378 30.713 8.212 30 6 C 2.909 0.176 24.228 8.071 31 7 N 1.835 -0.356 30.106 8.131 32 6 C 2.994 0.132 25.096 8.218 33 6 C 2.927 -0.042 29.048 8.839 34 6 C 2.913 -0.050 29.232 8.866 35 6 C 2.912 0.063 26.583 8.454 36 7 N 1.837 -0.321 29.168 8.004 37 6 C 2.972 0.137 25.002 8.202 38 6 C 3.826 -0.003 20.619 6.461 39 6 C 3.800 -0.083 22.075 6.690 40 6 C 3.702 0.055 19.797 6.362 41 8 O 1.705 -0.240 17.975 5.724 42 6 C 2.859 0.262 22.596 7.791 43 7 N 1.833 -0.351 29.971 8.113 44 6 C 2.891 0.156 24.628 8.136 45 7 N 1.835 -0.337 29.609 8.064 46 6 C 2.986 0.096 25.868 8.343 47 6 C 2.923 -0.035 28.860 8.810 48 6 C 2.912 -0.038 28.939 8.821 49 6 C 2.910 0.060 26.646 8.464 50 7 N 1.835 -0.240 27.128 7.719 51 6 C 2.972 0.052 26.836 8.497 52 6 C 3.862 -0.007 20.653 6.463 53 6 C 3.798 -0.087 22.156 6.702 54 6 C 3.694 0.053 19.856 6.375 55 8 O 1.704 -0.260 18.315 5.778 56 6 C 2.867 0.319 21.592 7.617 57 7 N 1.831 -0.404 31.447 8.310 58 6 C 2.909 0.202 23.713 7.985 59 7 N 1.835 -0.385 30.909 8.239 60 6 C 2.994 0.139 24.959 8.195 61 6 C 2.928 -0.060 29.486 8.905 62 6 C 2.912 -0.062 29.538 8.912 63 6 C 2.910 0.060 26.658 8.466 64 7 N 1.836 -0.319 29.117 7.996 65 6 C 2.969 0.140 24.940 8.192 66 1 H 0.923 0.039 2.466 2.456 67 1 H 0.924 0.049 2.339 2.391 68 1 H 0.925 0.077 2.006 2.215 69 1 H 0.924 0.066 2.127 2.281 70 1 H 0.924 0.053 2.280 2.362 71 1 H 0.926 0.107 1.724 2.053 72 1 H 0.925 0.032 2.563 2.504 73 1 H 0.926 0.057 2.229 2.335 74 1 H 0.926 0.066 2.132 2.283 75 1 H 0.925 0.044 2.392 2.419 76 1 H 0.924 0.051 2.309 2.376 77 1 H 0.924 0.068 2.108 2.271 78 1 H 0.924 0.072 2.065 2.247 79 1 H 0.924 0.073 2.050 2.239 80 1 H 0.924 0.058 2.225 2.333 81 1 H 0.924 0.088 1.894 2.152 82 1 H 0.926 0.149 1.401 1.851 83 1 H 0.926 0.066 2.127 2.281 84 1 H 0.926 0.080 1.979 2.200 85 1 H 0.925 0.072 2.068 2.249 86 1 H 0.924 0.099 1.796 2.096 87 1 H 0.923 0.029 2.602 2.522 88 1 H 0.924 0.089 1.891 2.151 89 1 H 0.924 0.075 2.029 2.228 90 1 H 0.924 0.060 2.194 2.317 91 1 H 0.924 0.081 1.964 2.192 92 1 H 0.925 0.035 2.519 2.482 93 1 H 0.926 0.037 2.489 2.467 94 1 H 0.926 0.043 2.405 2.425 95 1 H 0.925 0.034 2.526 2.485 96 7 N 1.837 -0.041 22.754 7.069 97 7 N 1.054 -0.223 25.107 7.171 Mol. C6AA /au·bohr⁶ : 120628.053590 Mol. C8AA /au·bohr⁸ : 3193128.147834 Mol. α(0) /au : 543.265416 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 3.266 -- 2 Mo 1.034 24 C 1.017 8 C 0.995 2 42 Mo 6.344 -- 96 N 1.187 11 N 1.070 1 N 1.034 3 N 1.023 6 N 0.404 97 N 0.333 3 7 N 3.253 -- 2 Mo 1.023 52 C 1.011 4 C 1.001 4 6 C 3.983 -- 3 N 1.001 5 C 0.987 20 H 0.955 21 H 0.948 5 6 C 3.969 -- 4 C 0.987 6 N 0.971 23 H 0.962 22 H 0.948 6 7 N 3.455 -- 5 C 0.971 7 C 0.969 9 C 0.966 2 Mo 0.404 7 6 C 3.966 -- 8 C 0.990 6 N 0.969 15 H 0.963 14 H 0.950 8 6 C 3.984 -- 1 N 0.995 7 C 0.990 12 H 0.958 13 H 0.946 9 6 C 3.966 -- 10 C 0.991 6 N 0.966 19 H 0.963 18 H 0.949 10 6 C 3.981 -- 11 N 0.994 9 C 0.991 16 H 0.957 17 H 0.946 11 7 N 3.301 -- 2 Mo 1.070 38 C 1.011 10 C 0.994 12 1 H 0.996 -- 8 C 0.958 13 1 H 0.996 -- 8 C 0.946 14 1 H 0.992 -- 7 C 0.950 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.957 17 1 H 0.996 -- 10 C 0.946 18 1 H 0.993 -- 9 C 0.949 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.993 -- 4 C 0.955 21 1 H 0.993 -- 4 C 0.948 22 1 H 0.994 -- 5 C 0.948 23 1 H 0.993 -- 5 C 0.962 24 6 C 3.982 -- 1 N 1.017 25 C 0.976 66 H 0.958 67 H 0.938 25 6 C 3.982 -- 26 C 1.007 24 C 0.976 69 H 0.970 68 H 0.967 26 6 C 3.914 -- 25 C 1.007 70 H 0.964 27 O 0.937 71 H 0.889 27 8 O 2.297 -- 28 C 1.136 26 C 0.937 28 6 C 3.922 -- 29 N 1.364 27 O 1.136 37 C 1.134 29 7 N 3.018 -- 28 C 1.364 30 C 1.335 30 6 C 3.968 -- 31 N 1.530 29 N 1.335 72 H 0.955 31 7 N 3.001 -- 30 C 1.530 32 C 1.219 32 6 C 3.974 -- 33 C 1.296 37 C 1.261 31 N 1.219 33 6 C 3.966 -- 34 C 1.510 32 C 1.296 73 H 0.966 34 6 C 3.976 -- 33 C 1.510 35 C 1.354 74 H 0.967 35 6 C 3.967 -- 36 N 1.482 34 C 1.354 75 H 0.963 36 7 N 3.023 -- 35 C 1.482 37 C 1.325 37 6 C 3.978 -- 36 N 1.325 32 C 1.261 28 C 1.134 38 6 C 3.983 -- 11 N 1.011 39 C 0.978 76 H 0.964 77 H 0.938 39 6 C 3.982 -- 40 C 0.996 38 C 0.978 78 H 0.972 79 H 0.932 40 6 C 3.913 -- 39 C 0.996 81 H 0.968 80 H 0.960 41 O 0.934 41 8 O 2.328 -- 42 C 1.163 40 C 0.934 42 6 C 3.936 -- 43 N 1.434 41 O 1.163 51 C 1.148 43 7 N 3.036 -- 42 C 1.434 44 C 1.299 44 6 C 3.922 -- 45 N 1.542 43 N 1.299 82 H 0.916 45 7 N 3.031 -- 44 C 1.542 46 C 1.245 46 6 C 3.977 -- 47 C 1.275 51 C 1.260 45 N 1.245 47 6 C 3.985 -- 48 C 1.552 46 C 1.275 83 H 0.965 50 N 0.107 48 6 C 3.984 -- 47 C 1.552 49 C 1.316 84 H 0.965 49 6 C 3.973 -- 50 N 1.531 48 C 1.316 85 H 0.960 50 7 N 3.061 -- 49 C 1.531 51 C 1.312 47 C 0.107 51 6 C 3.983 -- 50 N 1.312 46 C 1.260 42 C 1.148 52 6 C 3.980 -- 3 N 1.011 53 C 0.972 87 H 0.964 86 H 0.929 53 6 C 3.981 -- 54 C 1.000 89 H 0.972 52 C 0.972 88 H 0.929 54 6 C 3.914 -- 53 C 1.000 90 H 0.965 91 H 0.963 55 O 0.931 55 8 O 2.305 -- 56 C 1.136 54 C 0.931 56 6 C 3.909 -- 57 N 1.357 65 C 1.138 55 O 1.136 57 7 N 2.992 -- 56 C 1.357 58 C 1.337 58 6 C 3.954 -- 59 N 1.519 57 N 1.337 92 H 0.954 59 7 N 2.978 -- 58 C 1.519 60 C 1.216 60 6 C 3.969 -- 61 C 1.322 65 C 1.241 59 N 1.216 61 6 C 3.947 -- 62 C 1.472 60 C 1.322 93 H 0.968 62 6 C 3.961 -- 61 C 1.472 63 C 1.377 94 H 0.969 63 6 C 3.963 -- 64 N 1.459 62 C 1.377 95 H 0.961 64 7 N 3.020 -- 63 C 1.459 65 C 1.324 65 6 C 3.977 -- 64 N 1.324 60 C 1.241 56 C 1.138 66 1 H 0.997 -- 24 C 0.958 67 1 H 0.996 -- 24 C 0.938 68 1 H 0.993 -- 25 C 0.967 69 1 H 0.994 -- 25 C 0.970 70 1 H 0.996 -- 26 C 0.964 71 1 H 0.987 -- 26 C 0.889 72 1 H 0.998 -- 30 C 0.955 73 1 H 0.996 -- 33 C 0.966 74 1 H 0.995 -- 34 C 0.967 75 1 H 0.997 -- 35 C 0.963 76 1 H 0.996 -- 38 C 0.964 77 1 H 0.994 -- 38 C 0.938 78 1 H 0.994 -- 39 C 0.972 79 1 H 0.994 -- 39 C 0.932 80 1 H 0.996 -- 40 C 0.960 81 1 H 0.990 -- 40 C 0.968 82 1 H 0.977 -- 44 C 0.916 83 1 H 0.995 -- 47 C 0.965 84 1 H 0.993 -- 48 C 0.965 85 1 H 0.994 -- 49 C 0.960 86 1 H 0.989 -- 52 C 0.929 87 1 H 0.994 -- 52 C 0.964 88 1 H 0.991 -- 53 C 0.929 89 1 H 0.993 -- 53 C 0.972 90 1 H 0.996 -- 54 C 0.965 91 1 H 0.991 -- 54 C 0.963 92 1 H 0.998 -- 58 C 0.954 93 1 H 0.998 -- 61 C 0.968 94 1 H 0.998 -- 62 C 0.969 95 1 H 0.998 -- 63 C 0.961 96 7 N 3.469 -- 97 N 2.149 2 Mo 1.187 97 7 N 2.806 -- 96 N 2.149 2 Mo 0.333 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.616 2.501 4.611 full: 5.313 2.641 4.129 18.373 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -175.344 -18.076 22.229 8.045 37.768 153.115 q+dip: -169.353 -18.439 18.219 15.455 42.560 151.134 full: -174.393 -16.750 26.810 15.515 42.604 147.584 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 828.7785553 center of mass at/Å : -5.4285886 0.6913686 3.1542232 moments of inertia/u·Å² : 0.7469323E+04 0.9157107E+04 0.1173241E+05 rotational constants/cm⁻¹ : 0.2256916E-02 0.1840934E-02 0.1436843E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9418876 (max) 2 42 Mo 3 7 N 1.9367077 3 7 N 4 6 C 1.4479993 4 6 C 5 6 C 1.5324679 5 6 C 6 7 N 1.4691105 6 7 N 7 6 C 1.4691419 1 7 N 8 6 C 1.4535579 7 6 C 8 6 C 1.5265238 6 7 N 9 6 C 1.4696632 9 6 C 10 6 C 1.5291625 2 42 Mo 11 7 N 1.9351403 10 6 C 11 7 N 1.4513859 8 6 C 12 1 H 1.0997168 8 6 C 13 1 H 1.1025949 7 6 C 14 1 H 1.0934176 7 6 C 15 1 H 1.0974466 10 6 C 16 1 H 1.1000956 10 6 C 17 1 H 1.1024393 9 6 C 18 1 H 1.0931786 9 6 C 19 1 H 1.0973786 4 6 C 20 1 H 1.1011909 4 6 C 21 1 H 1.1021338 5 6 C 22 1 H 1.0948562 5 6 C 23 1 H 1.0980157 1 7 N 24 6 C 1.4389669 24 6 C 25 6 C 1.5442853 25 6 C 26 6 C 1.5211963 26 6 C 27 8 O 1.4263122 27 8 O 28 6 C 1.3302448 28 6 C 29 7 N 1.3269800 29 7 N 30 6 C 1.3325412 30 6 C 31 7 N 1.2992569 31 7 N 32 6 C 1.3596283 32 6 C 33 6 C 1.4040166 33 6 C 34 6 C 1.3745912 34 6 C 35 6 C 1.3972527 35 6 C 36 7 N 1.3144172 28 6 C 37 6 C 1.4348078 32 6 C 37 6 C 1.4090313 36 7 N 37 6 C 1.3354724 11 7 N 38 6 C 1.4400810 38 6 C 39 6 C 1.5398010 39 6 C 40 6 C 1.5264974 40 6 C 41 8 O 1.4295686 41 8 O 42 6 C 1.3238853 42 6 C 43 7 N 1.3128806 43 7 N 44 6 C 1.3415257 44 6 C 45 7 N 1.2996971 45 7 N 46 6 C 1.3569054 46 6 C 47 6 C 1.4107637 47 6 C 48 6 C 1.3702863 48 6 C 49 6 C 1.4062040 49 6 C 50 7 N 1.3076601 42 6 C 51 6 C 1.4337524 46 6 C 51 6 C 1.4153262 50 7 N 51 6 C 1.3411630 3 7 N 52 6 C 1.4425161 53 6 C 54 6 C 1.5254057 54 6 C 55 8 O 1.4337629 55 8 O 56 6 C 1.3328933 56 6 C 57 7 N 1.3276983 57 7 N 58 6 C 1.3287781 58 6 C 59 7 N 1.2993076 59 7 N 60 6 C 1.3603315 60 6 C 61 6 C 1.3992334 61 6 C 62 6 C 1.3797635 62 6 C 63 6 C 1.3916997 63 6 C 64 7 N 1.3200385 56 6 C 65 6 C 1.4335064 60 6 C 65 6 C 1.4150566 64 7 N 65 6 C 1.3379476 24 6 C 66 1 H 1.1024460 24 6 C 67 1 H 1.0965356 25 6 C 68 1 H 1.0896381 25 6 C 69 1 H 1.0902484 26 6 C 70 1 H 1.0972864 26 6 C 71 1 H 1.1096638 30 6 C 72 1 H 1.0842754 33 6 C 73 1 H 1.0795754 34 6 C 74 1 H 1.0787308 35 6 C 75 1 H 1.0822302 38 6 C 76 1 H 1.0978087 38 6 C 77 1 H 1.0968403 39 6 C 78 1 H 1.0911354 39 6 C 79 1 H 1.0965289 40 6 C 80 1 H 1.0940891 40 6 C 81 1 H 1.0915406 44 6 C 82 1 H 1.0802300 47 6 C 83 1 H 1.0792528 48 6 C 84 1 H 1.0784853 (min) 49 6 C 85 1 H 1.0815869 52 6 C 86 1 H 1.0934069 52 6 C 87 1 H 1.1002248 53 6 C 88 1 H 1.0974715 53 6 C 89 1 H 1.0906013 54 6 C 90 1 H 1.0933958 54 6 C 91 1 H 1.0949435 58 6 C 92 1 H 1.0823889 61 6 C 93 1 H 1.0797727 62 6 C 94 1 H 1.0796194 63 6 C 95 1 H 1.0834638 2 42 Mo 96 7 N 1.8150679 96 7 N 97 7 N 1.1472446 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0922829 1.1096638 1.0784853 6 C 6 C 23 1.4487231 1.5442853 1.3702863 6 C 7 N 27 1.3698019 1.4696632 1.2992569 7 N 7 N 1 1.1472446 1.1472446 1.1472446 6 C 8 O 6 1.3794445 1.4337629 1.3238853 7 N 42 Mo 4 1.9072009 1.9418876 1.8150679 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.09 17.24 22.03 23.36 35.25 37.67 eigval : 40.92 42.92 45.78 56.08 61.02 64.77 eigval : 72.73 76.04 80.15 90.76 94.57 100.04 eigval : 112.76 118.80 126.15 131.56 141.66 147.21 eigval : 151.92 157.31 159.79 169.91 174.65 183.40 eigval : 190.81 192.47 206.34 215.28 216.54 221.93 eigval : 227.60 233.93 250.65 253.87 257.47 269.16 eigval : 276.21 278.38 280.81 285.77 304.85 308.97 eigval : 314.57 323.59 361.18 363.90 378.74 383.66 eigval : 391.77 393.44 395.11 405.01 414.42 422.05 eigval : 428.10 436.66 441.22 448.03 452.76 455.43 eigval : 472.07 477.82 484.09 495.06 501.13 503.49 eigval : 504.53 513.62 522.52 525.14 529.97 536.81 eigval : 543.06 556.55 557.11 578.51 594.01 596.42 eigval : 599.98 608.68 613.77 617.27 636.48 638.29 eigval : 642.53 657.93 738.19 747.24 747.79 753.12 eigval : 762.62 777.57 780.71 788.78 790.91 793.85 eigval : 800.84 804.32 819.13 824.70 826.42 827.86 eigval : 858.39 861.92 877.89 881.73 889.61 892.52 eigval : 896.28 902.68 903.94 904.95 906.20 908.97 eigval : 909.92 910.27 915.20 926.63 929.54 935.00 eigval : 948.98 957.42 972.25 975.33 989.07 1001.68 eigval : 1020.72 1026.69 1034.28 1034.71 1046.70 1060.99 eigval : 1067.00 1068.81 1071.17 1073.17 1074.61 1077.32 eigval : 1079.85 1084.67 1087.02 1096.74 1101.70 1103.53 eigval : 1105.99 1112.36 1120.92 1126.92 1130.41 1132.77 eigval : 1134.36 1135.71 1144.41 1148.12 1154.24 1173.03 eigval : 1181.59 1183.69 1188.49 1190.53 1195.39 1201.55 eigval : 1207.14 1215.13 1216.31 1217.56 1221.05 1224.59 eigval : 1230.79 1232.16 1233.06 1234.97 1238.20 1248.61 eigval : 1253.38 1255.84 1260.74 1263.84 1270.47 1275.46 eigval : 1286.08 1290.62 1296.77 1303.18 1304.89 1310.18 eigval : 1312.40 1319.56 1319.97 1321.82 1322.79 1328.08 eigval : 1333.37 1333.48 1336.74 1337.47 1342.19 1342.42 eigval : 1346.04 1346.69 1351.83 1355.10 1365.42 1369.60 eigval : 1372.90 1378.70 1403.42 1415.49 1421.97 1423.76 eigval : 1425.86 1429.19 1434.13 1442.57 1443.41 1446.96 eigval : 1451.47 1453.23 1454.00 1454.63 1461.33 1466.36 eigval : 1467.29 1472.91 1487.18 1491.24 1493.33 1520.64 eigval : 1528.49 1532.08 1535.52 1546.05 1561.26 1577.08 eigval : 1581.70 1582.70 1977.52 2731.23 2820.56 2822.50 eigval : 2829.95 2839.77 2867.16 2871.49 2874.46 2882.84 eigval : 2897.04 2901.05 2905.41 2912.09 2914.31 2915.84 eigval : 2919.69 2927.12 2931.49 2939.10 2947.38 2960.51 eigval : 2961.03 2966.51 2968.53 2975.06 2982.29 2988.32 eigval : 2988.97 3003.81 3007.74 3030.43 3039.65 3045.41 eigval : 3056.68 3068.20 3078.23 3079.66 3087.15 3091.05 eigval : 3091.77 3099.87 3104.93 reduced masses (amu) 1: 19.96 2: 18.76 3: 20.50 4: 17.96 5: 17.10 6: 16.00 7: 14.18 8: 12.75 9: 12.66 10: 14.22 11: 14.19 12: 13.53 13: 15.08 14: 14.67 15: 13.63 16: 12.33 17: 14.26 18: 12.93 19: 14.82 20: 14.93 21: 18.27 22: 19.88 23: 18.24 24: 10.58 25: 15.63 26: 11.68 27: 11.45 28: 10.32 29: 12.70 30: 13.66 31: 11.96 32: 16.87 33: 15.13 34: 12.66 35: 12.94 36: 9.71 37: 13.60 38: 12.64 39: 13.35 40: 15.81 41: 13.57 42: 20.04 43: 12.96 44: 12.03 45: 12.37 46: 11.98 47: 14.82 48: 18.89 49: 10.37 50: 11.92 51: 18.37 52: 10.16 53: 13.88 54: 18.24 55: 19.83 56: 10.60 57: 13.52 58: 11.24 59: 10.94 60: 11.92 61: 10.85 62: 11.32 63: 11.72 64: 13.78 65: 10.64 66: 11.30 67: 10.62 68: 15.30 69: 10.45 70: 10.52 71: 11.97 72: 11.92 73: 11.37 74: 13.04 75: 12.14 76: 12.33 77: 12.46 78: 15.67 79: 12.15 80: 15.54 81: 12.30 82: 12.55 83: 12.89 84: 14.34 85: 13.41 86: 12.00 87: 11.75 88: 11.30 89: 16.10 90: 11.73 91: 26.21 92: 12.88 93: 12.33 94: 10.49 95: 11.64 96: 11.64 97: 12.04 98: 11.52 99: 12.04 100: 9.33 101: 11.89 102: 11.95 103: 12.14 104: 5.55 105: 11.86 106: 4.08 107: 6.07 108: 4.48 109: 4.12 110: 5.56 111: 5.78 112: 11.65 113: 11.70 114: 11.68 115: 5.62 116: 5.43 117: 8.62 118: 6.98 119: 9.26 120: 4.27 121: 5.09 122: 8.72 123: 6.16 124: 3.98 125: 5.66 126: 10.41 127: 8.36 128: 4.74 129: 3.68 130: 8.57 131: 3.58 132: 3.81 133: 8.84 134: 8.84 135: 8.83 136: 8.38 137: 11.93 138: 7.47 139: 7.82 140: 8.08 141: 8.56 142: 8.72 143: 8.08 144: 7.43 145: 7.83 146: 8.70 147: 8.68 148: 7.92 149: 8.66 150: 8.34 151: 8.11 152: 8.60 153: 7.84 154: 8.34 155: 8.98 156: 9.46 157: 9.66 158: 9.03 159: 7.61 160: 5.02 161: 8.14 162: 6.34 163: 4.30 164: 4.87 165: 8.10 166: 9.29 167: 8.79 168: 2.77 169: 3.96 170: 5.28 171: 5.55 172: 7.49 173: 5.46 174: 5.09 175: 5.45 176: 4.08 177: 7.04 178: 5.55 179: 6.11 180: 7.73 181: 6.80 182: 4.83 183: 5.76 184: 5.97 185: 4.01 186: 3.52 187: 3.65 188: 3.46 189: 3.20 190: 6.64 191: 4.74 192: 6.50 193: 10.18 194: 8.79 195: 3.74 196: 10.63 197: 5.86 198: 4.62 199: 5.83 200: 4.32 201: 4.34 202: 9.00 203: 4.13 204: 4.89 205: 4.84 206: 4.33 207: 5.73 208: 6.61 209: 8.41 210: 4.59 211: 5.04 212: 3.86 213: 8.86 214: 9.68 215: 9.35 216: 12.03 217: 11.22 218: 11.76 219: 2.17 220: 8.25 221: 5.68 222: 9.86 223: 4.28 224: 3.10 225: 8.11 226: 1.94 227: 2.28 228: 1.96 229: 2.05 230: 2.02 231: 1.99 232: 1.93 233: 1.92 234: 11.63 235: 11.61 236: 11.68 237: 1.89 238: 1.87 239: 1.85 240: 11.95 241: 11.96 242: 11.88 243: 11.47 244: 11.97 245: 12.40 246: 11.94 247: 11.95 248: 11.96 249: 14.01 250: 1.75 251: 1.83 252: 1.88 253: 1.95 254: 1.72 255: 1.54 256: 1.64 257: 1.54 258: 1.57 259: 1.74 260: 1.70 261: 1.76 262: 1.75 263: 1.75 264: 1.72 265: 1.69 266: 1.71 267: 1.74 268: 1.70 269: 1.71 270: 1.77 271: 1.67 272: 1.73 273: 1.72 274: 1.71 275: 1.67 276: 1.86 277: 1.78 278: 1.92 279: 1.57 280: 1.77 281: 1.78 282: 1.78 283: 1.79 284: 1.80 285: 1.85 286: 1.79 287: 1.80 288: 1.89 289: 1.80 290: 1.90 291: 1.90 IR intensities (km·mol⁻¹) 1: 0.33 2: 3.12 3: 1.05 4: 2.53 5: 3.11 6: 1.42 7: 1.24 8: 0.70 9: 1.48 10: 2.25 11: 6.39 12: 0.81 13: 2.23 14: 0.25 15: 1.50 16: 4.05 17: 0.71 18: 6.79 19: 9.01 20: 2.50 21: 5.55 22: 9.90 23: 10.76 24: 0.33 25: 10.07 26: 16.39 27: 11.31 28: 2.76 29: 30.19 30: 16.70 31: 6.99 32: 2.38 33: 14.21 34: 3.46 35: 12.21 36: 5.28 37: 18.79 38: 1.49 39: 20.34 40: 15.03 41: 50.95 42: 3.37 43: 4.59 44: 2.17 45: 32.35 46: 2.87 47: 14.38 48: 8.82 49: 4.55 50: 3.10 51: 6.07 52: 13.72 53: 3.13 54: 8.79 55: 23.36 56: 10.11 57: 24.67 58: 13.96 59: 18.41 60: 12.94 61: 14.43 62: 20.71 63: 20.87 64: 12.13 65: 11.91 66: 32.78 67: 15.65 68: 37.82 69: 3.89 70: 7.71 71: 14.41 72: 15.92 73: 10.94 74: 25.60 75: 19.05 76: 8.05 77: 5.50 78: 11.78 79: 6.80 80: 6.33 81: 2.48 82: 12.30 83: 8.88 84: 20.07 85: 25.84 86: 5.94 87: 23.08 88: 2.67 89: 6.36 90: 3.27 91: 25.61 92: 8.25 93: 23.48 94: 27.04 95: 59.62 96:151.85 97:146.43 98: 8.26 99: 52.69 100: 30.71 101: 94.57 102: 44.98 103: 5.94 104: 4.62 105: 36.58 106: 51.82 107: 93.84 108: 18.99 109: 32.93 110: 22.98 111: 1.34 112: 10.28 113: 29.30 114: 11.58 115: 9.13 116: 8.28 117: 20.86 118: 50.89 119: 6.36 120: 5.09 121: 9.48 122: 47.04 123: 12.70 124: 5.62 125: 3.81 126: 16.07 127: 13.42 128: 0.77 129: 1.83 130:331.16 131: 1.00 132: 3.14 133: 41.99 134: 27.57 135: 12.44 136: 10.72 137: 16.32 138: 12.85 139: 1.94 140: 17.37 141: 8.79 142: 1.26 143: 7.11 144: 16.91 145: 45.22 146: 6.94 147: 47.72 148: 70.57 149: 17.88 150: 8.40 151: 26.94 152: 26.69 153: 32.08 154: 3.08 155: 14.06 156:124.75 157:291.24 158: 57.56 159: 4.55 160: 17.12 161: 38.97 162: 21.70 163: 40.09 164: 13.76 165: 8.05 166: 11.27 167: 10.78 168: 10.13 169: 2.78 170: 55.07 171: 3.12 172: 4.17 173: 5.13 174: 27.18 175: 7.58 176: 5.73 177: 33.63 178: 4.95 179: 33.61 180: 20.27 181: 28.03 182: 27.48 183: 64.39 184: 40.44 185: 6.32 186: 54.51 187: 0.41 188: 1.35 189: 9.29 190: 93.48 191: 17.38 192: 99.46 193: 11.81 194: 32.97 195: 7.71 196: 22.59 197: 12.94 198: 7.59 199: 59.20 200: 18.16 201: 19.79 202: 12.44 203: 58.08 204: 27.56 205: 99.84 206: 12.20 207: 31.82 208: 35.90 209: 17.87 210: 7.72 211: 50.19 212: 9.32 213:318.63 214: 36.75 215:141.00 216: 45.40 217:181.23 218:456.15 219: 29.75 220: 72.36 221:178.81 222:139.66 223: 73.85 224: 63.97 225:162.67 226: 34.32 227: 7.11 228: 9.51 229: 2.87 230: 16.60 231: 5.23 232: 4.74 233: 6.41 234:151.43 235:411.54 236:614.12 237: 7.33 238: 2.95 239: 4.40 240:283.53 241: 24.96 242:152.03 243:105.82 244:119.83 245:188.81 246:238.90 247:310.97 248:257.58 249:803.97 250: 59.52 251: 48.68 252: 30.70 253: 41.94 254:152.81 255:113.71 256:264.84 257:122.70 258:116.08 259:106.64 260:111.56 261: 25.29 262: 13.54 263:118.21 264: 15.51 265: 55.36 266: 47.20 267:139.88 268: 73.97 269: 23.71 270: 36.47 271: 8.18 272: 49.60 273: 14.82 274: 78.90 275: 32.08 276: 65.66 277: 77.79 278: 11.29 279: 76.83 280: 93.94 281: 59.61 282: 92.44 283: 37.55 284: 19.69 285: 43.38 286: 32.45 287: 14.53 288:134.26 289: 2.89 290: 52.35 291: 7.10 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: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 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 285 : : # 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 7.09 -2.59216 ( 0.04%) -1.63511 ( 99.96%) -1.63550 2 17.24 -2.06585 ( 1.39%) -1.37193 ( 98.61%) -1.38160 3 22.03 -1.92074 ( 3.63%) -1.29932 ( 96.37%) -1.32189 4 23.36 -1.88598 ( 4.55%) -1.28193 ( 95.45%) -1.30941 5 35.25 -1.64264 ( 19.81%) -1.16007 ( 80.19%) -1.25569 6 37.67 -1.60338 ( 24.38%) -1.14038 ( 75.62%) -1.25325 7 40.92 -1.55457 ( 30.97%) -1.11591 ( 69.03%) -1.25175 8 42.92 -1.52641 ( 35.19%) -1.10178 ( 64.81%) -1.25119 9 45.78 -1.48833 ( 41.27%) -1.08267 ( 58.73%) -1.25008 10 56.08 -1.36871 ( 61.27%) -1.02256 ( 38.73%) -1.23466 11 61.02 -1.31902 ( 68.92%) -0.99755 ( 31.08%) -1.21912 12 64.77 -1.28390 ( 73.80%) -0.97986 ( 26.20%) -1.20423 13 72.73 -1.21591 ( 81.74%) -0.94555 ( 18.26%) -1.16653 14 76.04 -1.18981 ( 84.25%) -0.93236 ( 15.75%) -1.14925 15 80.15 -1.15895 ( 86.85%) -0.91675 ( 13.15%) -1.12710 16 90.76 -1.08633 ( 91.57%) -0.87992 ( 8.43%) -1.06892 17 94.57 -1.06238 ( 92.75%) -0.86775 ( 7.25%) -1.04828 18 100.04 -1.02966 ( 94.13%) -0.85108 ( 5.87%) -1.01918 19 112.76 -0.96031 ( 96.28%) -0.81564 ( 3.72%) -0.95493 20 118.80 -0.93018 ( 96.96%) -0.80018 ( 3.04%) -0.92623 21 126.15 -0.89562 ( 97.59%) -0.78239 ( 2.41%) -0.89289 22 131.56 -0.87152 ( 97.96%) -0.76995 ( 2.04%) -0.86944 23 141.66 -0.82924 ( 98.47%) -0.74803 ( 1.53%) -0.82800 24 147.21 -0.80740 ( 98.69%) -0.73666 ( 1.31%) -0.80647 25 151.92 -0.78951 ( 98.84%) -0.72732 ( 1.16%) -0.78879 26 157.31 -0.76978 ( 98.99%) -0.71699 ( 1.01%) -0.76925 27 159.79 -0.76096 ( 99.05%) -0.71236 ( 0.95%) -0.76050 28 169.91 -0.72645 ( 99.26%) -0.69418 ( 0.74%) -0.72621 29 174.65 -0.71103 ( 99.33%) -0.68601 ( 0.67%) -0.71086 30 183.40 -0.68381 ( 99.45%) -0.67154 ( 0.55%) -0.68374 31 190.81 -0.66188 ( 99.53%) -0.65981 ( 0.47%) -0.66187 32 192.47 -0.65709 ( 99.55%) -0.65724 ( 0.45%) -0.65709 33 206.34 -0.61891 ( 99.66%) -0.63663 ( 0.34%) -0.61898 34 215.28 -0.59584 ( 99.71%) -0.62406 ( 0.29%) -0.59592 35 216.54 -0.59267 ( 99.72%) -0.62233 ( 0.28%) -0.59276 36 221.93 -0.57939 ( 99.74%) -0.61505 ( 0.26%) -0.57948 37 227.60 -0.56583 ( 99.77%) -0.60758 ( 0.23%) -0.56593 38 233.93 -0.55116 ( 99.79%) -0.59945 ( 0.21%) -0.55126 39 250.65 -0.51460 ( 99.84%) -0.57899 ( 0.16%) -0.51470 40 253.87 -0.50792 ( 99.85%) -0.57522 ( 0.15%) -0.50802 41 257.47 -0.50056 ( 99.86%) -0.57105 ( 0.14%) -0.50066 42 269.16 -0.47752 ( 99.88%) -0.55789 ( 0.12%) -0.47761 43 276.21 -0.46424 ( 99.89%) -0.55023 ( 0.11%) -0.46433 44 278.38 -0.46022 ( 99.90%) -0.54791 ( 0.10%) -0.46032 45 280.81 -0.45579 ( 99.90%) -0.54533 ( 0.10%) -0.45588 46 285.77 -0.44690 ( 99.91%) -0.54015 ( 0.09%) -0.44698 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.724E+22 28922.937 177.899 180.723 ROT 0.684E+08 888.752 2.981 38.834 INT 0.495E+30 29811.689 180.880 219.557 TR 0.231E+29 1481.254 4.968 46.001 TOT 31292.9430 185.8485 265.5574 1111.0920 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.498685E-01 0.804348E+00 0.126175E+00 0.678173E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -156.218089476311 Eh :: ::.................................................:: :: total energy -156.896262753979 Eh :: :: zero point energy 0.754479664972 Eh :: :: G(RRHO) w/o ZPVE -0.076306387303 Eh :: :: G(RRHO) contrib. 0.678173277669 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -156.896262753979 Eh | | TOTAL ENTHALPY -156.091914610106 Eh | | TOTAL FREE ENERGY -156.218089476311 Eh | | GRADIENT NORM 0.000373708357 Eh/α | | HOMO-LUMO GAP 0.445845945013 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:10.610 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 38.342 sec * cpu-time: 0 d, 0 h, 7 min, 30.117 sec * ratio c/w: 11.740 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.377 sec * cpu-time: 0 d, 0 h, 0 min, 4.468 sec * ratio c/w: 11.861 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.925 sec * cpu-time: 0 d, 0 h, 2 min, 22.974 sec * ratio c/w: 11.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.707 sec * cpu-time: 0 d, 0 h, 5 min, 0.057 sec * ratio c/w: 11.672 speedup