----------------------------------------------------------- | ===================== | | 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 12:27:54.289 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node069 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 263 : : # atomic orbitals 262 : : # shells 150 : : # electrons 288 : : 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 -163.9573157 -0.163957E+03 0.611E+00 0.32 0.0 T 2 -163.0735641 0.883752E+00 0.629E+00 0.22 1.0 T 3 -165.3489640 -0.227540E+01 0.252E+00 0.56 1.0 T 4 -165.3318593 0.171047E-01 0.223E+00 0.18 1.0 T 5 -165.1190286 0.212831E+00 0.268E+00 0.17 1.0 T 6 -165.3205783 -0.201550E+00 0.906E-01 0.09 1.0 T 7 -165.3371377 -0.165595E-01 0.159E+00 0.12 1.0 T 8 -165.3666265 -0.294887E-01 0.115E+00 0.38 1.0 T 9 -165.3947683 -0.281418E-01 0.249E-01 0.15 1.0 T 10 -165.3967288 -0.196055E-02 0.145E-01 0.12 1.0 T 11 -165.3965632 0.165672E-03 0.242E-01 0.07 1.0 T 12 -165.3970127 -0.449590E-03 0.142E-01 0.12 1.0 T 13 -165.3975000 -0.487216E-03 0.329E-02 0.08 1.0 T 14 -165.3974800 0.199957E-04 0.567E-02 0.09 1.0 T 15 -165.3974936 -0.136177E-04 0.581E-02 0.08 1.0 T 16 -165.3975545 -0.609130E-04 0.127E-02 0.09 1.0 T 17 -165.3975580 -0.347746E-05 0.413E-03 0.09 2.5 T 18 -165.3975584 -0.440388E-06 0.255E-03 0.09 4.0 T 19 -165.3975587 -0.234045E-06 0.165E-03 0.09 6.2 T 20 -165.3975587 -0.242371E-07 0.828E-04 0.09 12.4 T 21 -165.3975587 -0.180807E-07 0.194E-04 0.09 52.9 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7281421 -19.8138 ... ... ... ... 139 2.0000 -0.3922769 -10.6744 140 2.0000 -0.3873450 -10.5402 141 2.0000 -0.3837303 -10.4418 142 2.0000 -0.3754014 -10.2152 143 2.0000 -0.3621937 -9.8558 144 0.9946 -0.3208669 -8.7312 145 0.8482 -0.3175457 -8.6409 (HOMO) 146 0.1515 -0.3142739 -8.5518 (LUMO) 147 0.0057 -0.3110023 -8.4628 148 -0.2725406 -7.4162 149 -0.2645533 -7.1989 150 -0.2633461 -7.1660 ... ... ... 262 1.6407081 44.6459 ------------------------------------------------------------- HL-Gap 0.0032717 Eh 0.0890 eV Fermi-level -0.3287279 Eh -8.9451 eV transition dipole moment (au) for excitation: 144 145 X Y Z -2.0459 2.5891 0.1081 total (au/Debye): 3.302 8.392 dE (eV) : 0.090 oscillator strength : 0.34133E-01 SCC (total) 0 d, 0 h, 0 min, 0.251 sec SCC setup ... 0 min, 0.002 sec ( 0.850%) Dispersion ... 0 min, 0.002 sec ( 0.680%) classical contributions ... 0 min, 0.000 sec ( 0.074%) integral evaluation ... 0 min, 0.009 sec ( 3.722%) iterations ... 0 min, 0.176 sec ( 70.166%) molecular gradient ... 0 min, 0.029 sec ( 11.465%) printout ... 0 min, 0.033 sec ( 13.027%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.645880998074 Eh :: :: total w/o Gsasa/hb -163.606132921994 Eh :: :: gradient norm 0.084206983072 Eh/a0 :: :: HOMO-LUMO gap 0.089028651116 eV :: ::.................................................:: :: SCC energy -165.397558693088 Eh :: :: -> isotropic ES 0.404993160198 Eh :: :: -> anisotropic ES 0.001402935064 Eh :: :: -> anisotropic XC 0.038562368469 Eh :: :: -> dispersion -0.140372736836 Eh :: :: -> Gsolv -0.081333494182 Eh :: :: -> Gelec -0.041585418102 Eh :: :: -> Gsasa -0.044271955952 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.745977138843 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000199 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0300663667905975E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010302 0.010354 0.010513 0.010558 0.010697 0.010828 0.010896 0.011128 0.011186 0.011367 0.011544 Highest eigenvalues 1.990732 2.081214 2.088589 2.098674 2.099127 2.105112 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -165.3975587 -0.165398E+03 0.226E-04 0.09 0.0 T 2 -165.3975586 0.631276E-07 0.188E-03 0.09 5.5 T 3 -165.3975587 -0.639396E-07 0.663E-05 0.09 154.8 T 4 -165.3975587 -0.921716E-10 0.548E-05 0.09 187.4 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.029 sec * total energy : -163.6458810 Eh change -0.7923973E-09 Eh gradient norm : 0.0842063 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3645986 α lambda -0.1570300E-01 maximum displ.: 0.0941792 α in ANC's #47, #75, #48, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -165.4583805 -0.165458E+03 0.758E-01 0.03 0.0 T 2 -165.3732685 0.851119E-01 0.270E+00 0.32 1.0 T 3 -165.4554301 -0.821615E-01 0.100E+00 0.26 1.0 T 4 -165.4697129 -0.142828E-01 0.610E-01 0.22 1.0 T 5 -165.4779899 -0.827698E-02 0.130E-01 0.10 1.0 T 6 -165.4742078 0.378206E-02 0.396E-01 0.04 1.0 T 7 -165.4783430 -0.413517E-02 0.701E-02 0.10 1.0 T 8 -165.4778426 0.500401E-03 0.187E-01 0.10 1.0 T 9 -165.4785167 -0.674096E-03 0.403E-02 0.08 1.0 T 10 -165.4785634 -0.467145E-04 0.170E-02 0.08 1.0 T 11 -165.4785493 0.140400E-04 0.306E-02 0.08 1.0 T 12 -165.4785621 -0.127201E-04 0.172E-02 0.08 1.0 T 13 -165.4785689 -0.683778E-05 0.160E-03 0.08 6.4 T 14 -165.4785690 -0.872561E-07 0.136E-03 0.08 7.5 T 15 -165.4785690 -0.126286E-07 0.142E-03 0.08 7.2 T 16 -165.4785690 -0.373127E-07 0.237E-04 0.08 43.3 T 17 -165.4785690 0.137256E-07 0.855E-04 0.08 12.0 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.030 sec * total energy : -163.6571479 Eh change -0.1126686E-01 Eh gradient norm : 0.0394936 Eh/α predicted -0.8899971E-02 ( -21.01%) displ. norm : 0.4267134 α lambda -0.7397690E-02 maximum displ.: 0.1059473 α in ANC's #47, #44, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.4809480 -0.165481E+03 0.131E+00 0.07 0.0 T 2 -165.2994521 0.181496E+00 0.437E+00 0.36 1.0 T 3 -165.4901644 -0.190712E+00 0.140E+00 0.27 1.0 T 4 -165.5118372 -0.216728E-01 0.978E-01 0.24 1.0 T 5 -165.5208748 -0.903756E-02 0.618E-01 0.20 1.0 T 6 -165.5280927 -0.721793E-02 0.310E-01 0.11 1.0 T 7 -165.5217690 0.632371E-02 0.613E-01 0.04 1.0 T 8 -165.5299948 -0.822586E-02 0.118E-01 0.07 1.0 T 9 -165.5301388 -0.144002E-03 0.117E-01 0.08 1.0 T 10 -165.5303951 -0.256227E-03 0.189E-02 0.07 1.0 T 11 -165.5303879 0.718425E-05 0.254E-02 0.07 1.0 T 12 -165.5304014 -0.135318E-04 0.112E-02 0.07 1.0 T 13 -165.5304048 -0.343044E-05 0.123E-03 0.07 8.3 T 14 -165.5304045 0.382087E-06 0.376E-03 0.07 2.7 T 15 -165.5304046 -0.115275E-06 0.354E-03 0.07 2.9 T 16 -165.5304048 -0.240826E-06 0.188E-03 0.07 5.5 T 17 -165.5304049 -0.710560E-07 0.504E-04 0.07 20.4 T 18 -165.5304049 -0.334248E-08 0.384E-04 0.07 26.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.029 sec * total energy : -163.6619245 Eh change -0.4776600E-02 Eh gradient norm : 0.0151594 Eh/α predicted -0.4372349E-02 ( -8.46%) displ. norm : 0.4079155 α lambda -0.2564240E-02 maximum displ.: 0.1181558 α in ANC's #12, #17, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.5161113 -0.165516E+03 0.932E-01 0.05 0.0 T 2 -165.4126894 0.103422E+00 0.329E+00 0.34 1.0 T 3 -165.5092611 -0.965717E-01 0.121E+00 0.29 1.0 T 4 -165.5248858 -0.156247E-01 0.839E-01 0.25 1.0 T 5 -165.5349428 -0.100570E-01 0.438E-01 0.13 1.0 T 6 -165.5393332 -0.439035E-02 0.128E-01 0.06 1.0 T 7 -165.5391523 0.180903E-03 0.157E-01 0.06 1.0 T 8 -165.5397272 -0.574928E-03 0.157E-02 0.07 1.0 T 9 -165.5397393 -0.120511E-04 0.146E-02 0.07 1.0 T 10 -165.5397401 -0.838027E-06 0.178E-02 0.07 1.0 T 11 -165.5397456 -0.552997E-05 0.170E-03 0.07 6.0 T 12 -165.5397454 0.207121E-06 0.428E-03 0.07 2.4 T 13 -165.5397456 -0.210212E-06 0.268E-03 0.07 3.8 T 14 -165.5397457 -0.104734E-06 0.132E-03 0.07 7.8 T 15 -165.5397458 -0.186442E-07 0.952E-04 0.07 10.8 T 16 -165.5397458 -0.129333E-07 0.548E-04 0.07 18.7 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.030 sec * total energy : -163.6639058 Eh change -0.1981321E-02 Eh gradient norm : 0.0138586 Eh/α predicted -0.1495478E-02 ( -24.52%) displ. norm : 0.5729698 α lambda -0.2534113E-02 maximum displ.: 0.1833321 α in ANC's #12, #17, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.5092362 -0.165509E+03 0.108E+00 0.07 0.0 T 2 -165.3810736 0.128163E+00 0.375E+00 0.40 1.0 T 3 -165.5016369 -0.120563E+00 0.136E+00 0.34 1.0 T 4 -165.5193879 -0.177510E-01 0.983E-01 0.28 1.0 T 5 -165.5333681 -0.139801E-01 0.480E-01 0.12 1.0 T 6 -165.5363303 -0.296217E-02 0.348E-01 0.04 1.0 T 7 -165.5386955 -0.236526E-02 0.132E-01 0.05 1.0 T 8 -165.5391695 -0.474002E-03 0.297E-02 0.06 1.0 T 9 -165.5391820 -0.124655E-04 0.249E-02 0.06 1.0 T 10 -165.5391846 -0.264954E-05 0.223E-02 0.06 1.0 T 11 -165.5391916 -0.690949E-05 0.139E-02 0.06 1.0 T 12 -165.5391947 -0.318741E-05 0.528E-03 0.06 1.9 T 13 -165.5391949 -0.192453E-06 0.481E-03 0.06 2.1 T 14 -165.5391953 -0.336605E-06 0.247E-03 0.06 4.2 T 15 -165.5391954 -0.870259E-07 0.130E-03 0.06 7.9 T 16 -165.5391954 -0.412558E-07 0.133E-04 0.06 76.9 T 17 -165.5391954 0.334987E-08 0.385E-04 0.06 26.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.029 sec * total energy : -163.6658778 Eh change -0.1972007E-02 Eh gradient norm : 0.0129728 Eh/α predicted -0.1683034E-02 ( -14.65%) displ. norm : 0.5951907 α lambda -0.1963296E-02 maximum displ.: 0.2071277 α in ANC's #12, #17, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.5207257 -0.165521E+03 0.716E-01 0.05 0.0 T 2 -165.4428726 0.778532E-01 0.277E+00 0.43 1.0 T 3 -165.5044758 -0.616033E-01 0.117E+00 0.36 1.0 T 4 -165.5209337 -0.164579E-01 0.766E-01 0.16 1.0 T 5 -165.5324584 -0.115247E-01 0.298E-01 0.05 1.0 T 6 -165.5338718 -0.141339E-02 0.138E-01 0.07 1.0 T 7 -165.5338335 0.382923E-04 0.130E-01 0.07 1.0 T 8 -165.5341079 -0.274458E-03 0.596E-02 0.05 1.0 T 9 -165.5340577 0.502165E-04 0.726E-02 0.05 1.0 T 10 -165.5341794 -0.121705E-03 0.211E-03 0.06 4.9 T 11 -165.5341783 0.110897E-05 0.760E-03 0.06 1.4 T 12 -165.5341791 -0.767280E-06 0.454E-03 0.06 2.3 T 13 -165.5341794 -0.320005E-06 0.262E-03 0.06 3.9 T 14 -165.5341795 -0.138623E-06 0.110E-03 0.06 9.3 T 15 -165.5341796 -0.289664E-07 0.108E-04 0.06 94.8 T 16 -165.5341796 0.134304E-08 0.292E-04 0.06 35.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.029 sec * total energy : -163.6673247 Eh change -0.1446882E-02 Eh gradient norm : 0.0135295 Eh/α predicted -0.1329425E-02 ( -8.12%) displ. norm : 0.4975772 α lambda -0.1346373E-02 maximum displ.: 0.1903716 α in ANC's #12, #11, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.5332961 -0.165533E+03 0.172E-01 0.05 0.0 T 2 -165.5088496 0.244465E-01 0.123E+00 0.22 1.0 T 3 -165.5301085 -0.212589E-01 0.401E-01 0.09 1.0 T 4 -165.5242624 0.584607E-02 0.643E-01 0.04 1.0 T 5 -165.5314577 -0.719526E-02 0.329E-01 0.04 1.0 T 6 -165.5334517 -0.199402E-02 0.153E-01 0.06 1.0 T 7 -165.5338297 -0.378051E-03 0.824E-02 0.06 1.0 T 8 -165.5339868 -0.157071E-03 0.303E-03 0.05 3.4 T 9 -165.5339835 0.329480E-05 0.119E-02 0.05 1.0 T 10 -165.5339868 -0.330568E-05 0.178E-03 0.05 5.8 T 11 -165.5339868 0.370485E-07 0.201E-03 0.05 5.1 T 12 -165.5339869 -0.880981E-07 0.479E-04 0.05 21.4 T 13 -165.5339869 -0.305178E-08 0.316E-04 0.05 32.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.030 sec * total energy : -163.6683427 Eh change -0.1018053E-02 Eh gradient norm : 0.0117138 Eh/α predicted -0.8398596E-03 ( -17.50%) displ. norm : 0.5063181 α lambda -0.1183836E-02 maximum displ.: 0.2078684 α in ANC's #12, #11, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.5365585 -0.165537E+03 0.162E-01 0.06 0.0 T 2 -165.4796943 0.568642E-01 0.174E+00 0.12 1.0 T 3 -165.5369428 -0.572485E-01 0.756E-02 0.05 1.0 T 4 -165.5370008 -0.580544E-04 0.450E-02 0.05 1.0 T 5 -165.5369727 0.281284E-04 0.570E-02 0.06 1.0 T 6 -165.5370266 -0.539047E-04 0.180E-02 0.05 1.0 T 7 -165.5370361 -0.950083E-05 0.339E-03 0.05 3.0 T 8 -165.5370362 -0.612857E-07 0.297E-03 0.05 3.5 T 9 -165.5370362 -0.277988E-07 0.302E-03 0.05 3.4 T 10 -165.5370361 0.139210E-06 0.396E-03 0.05 2.6 T 11 -165.5370364 -0.340840E-06 0.432E-04 0.05 23.7 T 12 -165.5370364 0.248529E-07 0.112E-03 0.05 9.2 T 13 -165.5370364 -0.262194E-07 0.148E-04 0.05 69.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.029 sec * total energy : -163.6692567 Eh change -0.9139741E-03 Eh gradient norm : 0.0102116 Eh/α predicted -0.7436688E-03 ( -18.63%) displ. norm : 0.5535579 α lambda -0.1084661E-02 maximum displ.: 0.2256629 α in ANC's #12, #6, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.5409080 -0.165541E+03 0.202E-01 0.07 0.0 T 2 -165.4672830 0.736250E-01 0.201E+00 0.17 1.0 T 3 -165.5407579 -0.734749E-01 0.214E-01 0.04 1.0 T 4 -165.5410871 -0.329204E-03 0.176E-01 0.06 1.0 T 5 -165.5415753 -0.488224E-03 0.772E-02 0.06 1.0 T 6 -165.5413992 0.176101E-03 0.117E-01 0.05 1.0 T 7 -165.5416569 -0.257698E-03 0.482E-02 0.06 1.0 T 8 -165.5417053 -0.483879E-04 0.129E-02 0.05 1.0 T 9 -165.5417088 -0.344439E-05 0.378E-03 0.05 2.7 T 10 -165.5417091 -0.306012E-06 0.124E-03 0.05 8.3 T 11 -165.5417091 -0.274781E-07 0.342E-04 0.05 30.0 T 12 -165.5417091 0.721994E-08 0.713E-04 0.05 14.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.029 sec * total energy : -163.6701220 Eh change -0.8653273E-03 Eh gradient norm : 0.0108268 Eh/α predicted -0.7085261E-03 ( -18.12%) displ. norm : 0.6338705 α lambda -0.1092159E-02 maximum displ.: 0.2631428 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.5435361 -0.165544E+03 0.956E-02 0.05 0.0 T 2 -165.5421210 0.141507E-02 0.244E-01 0.07 1.0 T 3 -165.5433527 -0.123163E-02 0.156E-01 0.05 1.0 T 4 -165.5407147 0.263791E-02 0.337E-01 0.04 1.0 T 5 -165.5415258 -0.811051E-03 0.297E-01 0.08 1.0 T 6 -165.5436231 -0.209728E-02 0.429E-02 0.05 1.0 T 7 -165.5436367 -0.136045E-04 0.321E-02 0.05 1.0 T 8 -165.5436553 -0.185738E-04 0.164E-02 0.05 1.0 T 9 -165.5436613 -0.601822E-05 0.531E-03 0.05 1.9 T 10 -165.5436619 -0.574371E-06 0.234E-03 0.05 4.4 T 11 -165.5436620 -0.112286E-06 0.108E-03 0.05 9.5 T 12 -165.5436620 -0.130169E-07 0.793E-04 0.05 12.9 T 13 -165.5436620 -0.129239E-07 0.339E-04 0.05 30.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.029 sec * total energy : -163.6710131 Eh change -0.8910691E-03 Eh gradient norm : 0.0100546 Eh/α predicted -0.7654946E-03 ( -14.09%) displ. norm : 0.5999486 α lambda -0.1077542E-02 maximum displ.: 0.2885342 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.5464962 -0.165546E+03 0.104E-01 0.06 0.0 T 2 -165.5421320 0.436418E-02 0.517E-01 0.04 1.0 T 3 -165.5457897 -0.365772E-02 0.192E-01 0.07 1.0 T 4 -165.5454668 0.322893E-03 0.211E-01 0.04 1.0 T 5 -165.5460442 -0.577327E-03 0.155E-01 0.06 1.0 T 6 -165.5465855 -0.541294E-03 0.239E-02 0.05 1.0 T 7 -165.5465809 0.459245E-05 0.259E-02 0.05 1.0 T 8 -165.5465962 -0.153680E-04 0.460E-03 0.05 2.2 T 9 -165.5465963 -0.242335E-07 0.469E-03 0.05 2.2 T 10 -165.5465962 0.308498E-08 0.467E-03 0.05 2.2 T 11 -165.5465968 -0.525427E-06 0.832E-04 0.05 12.3 T 12 -165.5465968 -0.161542E-07 0.148E-04 0.05 69.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.029 sec * total energy : -163.6718661 Eh change -0.8529967E-03 Eh gradient norm : 0.0096842 Eh/α predicted -0.7327052E-03 ( -14.10%) displ. norm : 0.5861925 α lambda -0.8827379E-03 maximum displ.: 0.3108349 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.5411848 -0.165541E+03 0.370E-01 0.04 0.0 T 2 -165.4997834 0.414015E-01 0.181E+00 0.40 1.0 T 3 -165.5268313 -0.270479E-01 0.887E-01 0.18 1.0 T 4 -165.5440313 -0.172001E-01 0.155E-01 0.06 1.0 T 5 -165.5324694 0.115620E-01 0.729E-01 0.05 1.0 T 6 -165.5431264 -0.106570E-01 0.272E-01 0.07 1.0 T 7 -165.5441870 -0.106062E-02 0.129E-01 0.06 1.0 T 8 -165.5445795 -0.392497E-03 0.163E-02 0.05 1.0 T 9 -165.5445854 -0.590818E-05 0.789E-03 0.05 1.3 T 10 -165.5445865 -0.108610E-05 0.227E-03 0.05 4.5 T 11 -165.5445863 0.139154E-06 0.345E-03 0.05 3.0 T 12 -165.5445866 -0.210437E-06 0.800E-04 0.05 12.8 T 13 -165.5445865 0.114187E-07 0.914E-04 0.05 11.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.030 sec * total energy : -163.6725166 Eh change -0.6505398E-03 Eh gradient norm : 0.0094520 Eh/α predicted -0.5930334E-03 ( -8.84%) displ. norm : 0.4846003 α lambda -0.6783282E-03 maximum displ.: 0.2894976 α in ANC's #6, #11, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.5451337 -0.165545E+03 0.273E-01 0.08 0.0 T 2 -165.4560424 0.890914E-01 0.232E+00 0.26 1.0 T 3 -165.5408064 -0.847640E-01 0.523E-01 0.04 1.0 T 4 -165.5438255 -0.301911E-02 0.366E-01 0.08 1.0 T 5 -165.5465720 -0.274652E-02 0.913E-02 0.05 1.0 T 6 -165.5466806 -0.108612E-03 0.555E-02 0.05 1.0 T 7 -165.5467418 -0.612412E-04 0.145E-02 0.05 1.0 T 8 -165.5467441 -0.221607E-05 0.130E-02 0.06 1.0 T 9 -165.5467464 -0.238353E-05 0.761E-03 0.05 1.3 T 10 -165.5467472 -0.746833E-06 0.474E-03 0.05 2.2 T 11 -165.5467477 -0.498844E-06 0.730E-04 0.05 14.1 T 12 -165.5467477 -0.111707E-07 0.480E-04 0.05 21.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.029 sec * total energy : -163.6728991 Eh change -0.3825180E-03 Eh gradient norm : 0.0124636 Eh/α predicted -0.4188139E-03 ( 9.49%) displ. norm : 0.4739500 α lambda -0.6187481E-03 maximum displ.: 0.2879320 α in ANC's #6, #11, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.5367636 -0.165537E+03 0.523E-01 0.04 0.0 T 2 -165.4826140 0.541496E-01 0.224E+00 0.46 1.0 T 3 -165.5194622 -0.368482E-01 0.105E+00 0.24 1.0 T 4 -165.5394024 -0.199402E-01 0.414E-01 0.08 1.0 T 5 -165.5382953 0.110712E-02 0.472E-01 0.04 1.0 T 6 -165.5416815 -0.338616E-02 0.258E-01 0.07 1.0 T 7 -165.5427885 -0.110698E-02 0.100E-01 0.06 1.0 T 8 -165.5429968 -0.208380E-03 0.360E-02 0.05 1.0 T 9 -165.5430113 -0.144343E-04 0.223E-02 0.05 1.0 T 10 -165.5430229 -0.115762E-04 0.390E-03 0.05 2.6 T 11 -165.5430233 -0.401945E-06 0.128E-03 0.05 8.0 T 12 -165.5430232 0.411204E-07 0.193E-03 0.05 5.3 T 13 -165.5430233 -0.710154E-07 0.395E-04 0.05 26.0 T 14 -165.5430233 -0.161126E-08 0.303E-04 0.05 33.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.030 sec * total energy : -163.6733001 Eh change -0.4009045E-03 Eh gradient norm : 0.0102390 Eh/α predicted -0.3788816E-03 ( -5.49%) displ. norm : 0.3299660 α lambda -0.4805964E-03 maximum displ.: 0.2202236 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.5447656 -0.165545E+03 0.144E-01 0.04 0.0 T 2 -165.5222525 0.225131E-01 0.117E+00 0.19 1.0 T 3 -165.5435774 -0.213249E-01 0.261E-01 0.07 1.0 T 4 -165.5421912 0.138619E-02 0.366E-01 0.04 1.0 T 5 -165.5450918 -0.290056E-02 0.780E-02 0.05 1.0 T 6 -165.5452087 -0.116902E-03 0.232E-02 0.05 1.0 T 7 -165.5451845 0.241254E-04 0.391E-02 0.05 1.0 T 8 -165.5452106 -0.260638E-04 0.192E-02 0.05 1.0 T 9 -165.5452180 -0.735906E-05 0.326E-03 0.05 3.2 T 10 -165.5452181 -0.150954E-06 0.206E-03 0.05 5.0 T 11 -165.5452182 -0.822635E-07 0.234E-04 0.05 43.8 T 12 -165.5452182 0.148152E-07 0.784E-04 0.05 13.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -163.6736949 Eh change -0.3948930E-03 Eh gradient norm : 0.0106434 Eh/α predicted -0.2664669E-03 ( -32.52%) displ. norm : 0.5296173 α lambda -0.7664945E-03 maximum displ.: 0.3533564 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.5487007 -0.165549E+03 0.805E-02 0.05 0.0 T 2 -165.5405231 0.817765E-02 0.651E-01 0.10 1.0 T 3 -165.5485816 -0.805854E-02 0.947E-02 0.06 1.0 T 4 -165.5482685 0.313088E-03 0.156E-01 0.04 1.0 T 5 -165.5485062 -0.237681E-03 0.116E-01 0.06 1.0 T 6 -165.5487831 -0.276892E-03 0.367E-02 0.05 1.0 T 7 -165.5488158 -0.327340E-04 0.689E-03 0.05 1.5 T 8 -165.5488168 -0.103093E-05 0.235E-03 0.05 4.4 T 9 -165.5488161 0.723868E-06 0.612E-03 0.05 1.7 T 10 -165.5488169 -0.794426E-06 0.179E-03 0.05 5.7 T 11 -165.5488170 -0.452606E-07 0.127E-03 0.05 8.1 T 12 -165.5488169 0.406653E-07 0.178E-03 0.05 5.8 T 13 -165.5488170 -0.739602E-07 0.182E-04 0.05 56.2 T 14 -165.5488170 -0.868226E-09 0.340E-05 0.05 301.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.030 sec * total energy : -163.6742980 Eh change -0.6030426E-03 Eh gradient norm : 0.0095346 Eh/α predicted -0.4907465E-03 ( -18.62%) displ. norm : 0.6593817 α lambda -0.7179854E-03 maximum displ.: 0.4572129 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.5483879 -0.165548E+03 0.194E-01 0.05 0.0 T 2 -165.5190364 0.293515E-01 0.135E+00 0.24 1.0 T 3 -165.5448657 -0.258293E-01 0.422E-01 0.08 1.0 T 4 -165.5374623 0.740339E-02 0.716E-01 0.05 1.0 T 5 -165.5455375 -0.807512E-02 0.393E-01 0.04 1.0 T 6 -165.5486665 -0.312902E-02 0.163E-01 0.06 1.0 T 7 -165.5492271 -0.560607E-03 0.143E-02 0.05 1.0 T 8 -165.5492311 -0.403644E-05 0.420E-03 0.05 2.4 T 9 -165.5492251 0.605727E-05 0.170E-02 0.05 1.0 T 10 -165.5492315 -0.644757E-05 0.827E-04 0.05 12.4 T 11 -165.5492313 0.221283E-06 0.333E-03 0.05 3.1 T 12 -165.5492315 -0.216012E-06 0.827E-04 0.05 12.4 T 13 -165.5492315 -0.142843E-07 0.444E-04 0.05 23.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.029 sec * total energy : -163.6748931 Eh change -0.5951459E-03 Eh gradient norm : 0.0100067 Eh/α predicted -0.5150786E-03 ( -13.45%) displ. norm : 0.6865534 α lambda -0.7809840E-03 maximum displ.: 0.4777902 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.5453975 -0.165545E+03 0.259E-01 0.05 0.0 T 2 -165.5086719 0.367257E-01 0.156E+00 0.30 1.0 T 3 -165.5374721 -0.288003E-01 0.624E-01 0.11 1.0 T 4 -165.5454308 -0.795870E-02 0.270E-01 0.05 1.0 T 5 -165.5403750 0.505578E-02 0.521E-01 0.05 1.0 T 6 -165.5465193 -0.614430E-02 0.149E-01 0.06 1.0 T 7 -165.5468014 -0.282023E-03 0.852E-02 0.06 1.0 T 8 -165.5469753 -0.173952E-03 0.103E-02 0.05 1.0 T 9 -165.5469670 0.826503E-05 0.212E-02 0.05 1.0 T 10 -165.5469759 -0.880933E-05 0.666E-03 0.05 1.5 T 11 -165.5469770 -0.114086E-05 0.762E-04 0.05 13.5 T 12 -165.5469770 -0.892621E-08 0.432E-04 0.05 23.8 T 13 -165.5469770 -0.152599E-08 0.337E-04 0.05 30.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.029 sec * total energy : -163.6754893 Eh change -0.5961448E-03 Eh gradient norm : 0.0134313 Eh/α predicted -0.5745576E-03 ( -3.62%) displ. norm : 0.6478831 α lambda -0.8743859E-03 maximum displ.: 0.4558132 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.5458741 -0.165546E+03 0.379E-01 0.06 0.0 T 2 -165.4962432 0.496309E-01 0.192E+00 0.37 1.0 T 3 -165.5295850 -0.333418E-01 0.910E-01 0.17 1.0 T 4 -165.5487650 -0.191800E-01 0.166E-01 0.07 1.0 T 5 -165.5414227 0.734233E-02 0.576E-01 0.06 1.0 T 6 -165.5492551 -0.783242E-02 0.103E-01 0.07 1.0 T 7 -165.5489971 0.257977E-03 0.137E-01 0.07 1.0 T 8 -165.5494476 -0.450532E-03 0.902E-03 0.06 1.1 T 9 -165.5494438 0.386721E-05 0.154E-02 0.06 1.0 T 10 -165.5494466 -0.285035E-05 0.951E-03 0.06 1.1 T 11 -165.5494489 -0.223586E-05 0.847E-04 0.06 12.1 T 12 -165.5494489 -0.247468E-08 0.551E-04 0.06 18.6 T 13 -165.5494489 -0.415980E-08 0.197E-04 0.06 52.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -163.6762001 Eh change -0.7107854E-03 Eh gradient norm : 0.0095366 Eh/α predicted -0.6207075E-03 ( -12.67%) displ. norm : 0.7323477 α lambda -0.9090101E-03 maximum displ.: 0.5100358 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.5408909 -0.165541E+03 0.378E-01 0.07 0.0 T 2 -165.4897578 0.511330E-01 0.191E+00 0.38 1.0 T 3 -165.5253957 -0.356379E-01 0.873E-01 0.17 1.0 T 4 -165.5444511 -0.190554E-01 0.536E-02 0.07 1.0 T 5 -165.5372236 0.722752E-02 0.534E-01 0.07 1.0 T 6 -165.5443100 -0.708648E-02 0.953E-02 0.08 1.0 T 7 -165.5439174 0.392684E-03 0.149E-01 0.08 1.0 T 8 -165.5444629 -0.545509E-03 0.294E-02 0.07 1.0 T 9 -165.5444709 -0.799545E-05 0.196E-02 0.07 1.0 T 10 -165.5444778 -0.694239E-05 0.798E-03 0.07 1.3 T 11 -165.5444794 -0.164278E-05 0.162E-03 0.07 6.3 T 12 -165.5444795 -0.336431E-07 0.393E-04 0.07 26.1 T 13 -165.5444795 0.127969E-08 0.441E-04 0.07 23.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.030 sec * total energy : -163.6768823 Eh change -0.6822296E-03 Eh gradient norm : 0.0127133 Eh/α predicted -0.6982787E-03 ( 2.35%) displ. norm : 0.6960640 α lambda -0.8871495E-03 maximum displ.: 0.4892908 α in ANC's #6, #4, #3, ... * RMSD in coord.: 0.8839171 α energy gain -0.3100130E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0046930687894832E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010091 0.010235 0.010335 0.010450 0.010633 0.010735 0.010869 0.011169 0.011206 0.011512 0.011536 Highest eigenvalues 2.081794 2.143697 2.149869 2.155305 2.167382 2.170106 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.5413491 -0.165541E+03 0.458E-01 0.09 0.0 T 2 -165.4797992 0.615499E-01 0.215E+00 0.41 1.0 T 3 -165.5224007 -0.426014E-01 0.986E-01 0.21 1.0 T 4 -165.5464391 -0.240384E-01 0.102E-01 0.09 1.0 T 5 -165.5407872 0.565191E-02 0.483E-01 0.09 1.0 T 6 -165.5466854 -0.589820E-02 0.314E-02 0.09 1.0 T 7 -165.5459764 0.708915E-03 0.170E-01 0.09 1.0 T 8 -165.5466921 -0.715707E-03 0.182E-02 0.09 1.0 T 9 -165.5466969 -0.477241E-05 0.309E-03 0.09 3.3 T 10 -165.5466966 0.285534E-06 0.437E-03 0.09 2.3 T 11 -165.5466967 -0.100056E-06 0.405E-03 0.09 2.5 T 12 -165.5466971 -0.334846E-06 0.102E-03 0.09 10.0 T 13 -165.5466971 -0.211956E-07 0.531E-04 0.09 19.3 T 14 -165.5466971 -0.993367E-09 0.475E-04 0.09 21.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.029 sec * total energy : -163.6775935 Eh change -0.7111932E-03 Eh gradient norm : 0.0131371 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1243212 α lambda -0.4878242E-03 maximum displ.: 0.0574024 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.5520262 -0.165552E+03 0.789E-02 0.10 0.0 T 2 -165.5414823 0.105439E-01 0.753E-01 0.10 1.0 T 3 -165.5519364 -0.104540E-01 0.793E-02 0.10 1.0 T 4 -165.5519378 -0.139042E-05 0.871E-02 0.10 1.0 T 5 -165.5521137 -0.175936E-03 0.134E-02 0.10 1.0 T 6 -165.5521115 0.223800E-05 0.159E-02 0.10 1.0 T 7 -165.5521118 -0.317332E-06 0.165E-02 0.10 1.0 T 8 -165.5521185 -0.675249E-05 0.104E-03 0.10 9.8 T 9 -165.5521184 0.969903E-07 0.220E-03 0.10 4.7 T 10 -165.5521185 -0.113276E-06 0.527E-04 0.10 19.5 T 11 -165.5521185 0.420417E-08 0.699E-04 0.10 14.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.029 sec * total energy : -163.6779814 Eh change -0.3878902E-03 Eh gradient norm : 0.0056497 Eh/α predicted -0.2476854E-03 ( -36.15%) displ. norm : 0.3214521 α lambda -0.6997358E-03 maximum displ.: 0.1603729 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.5568515 -0.165557E+03 0.880E-02 0.12 0.0 T 2 -165.5442433 0.126082E-01 0.752E-01 0.17 1.0 T 3 -165.5549200 -0.106768E-01 0.262E-01 0.13 1.0 T 4 -165.5551302 -0.210150E-03 0.276E-01 0.12 1.0 T 5 -165.5570660 -0.193576E-02 0.421E-02 0.12 1.0 T 6 -165.5570301 0.358305E-04 0.363E-02 0.12 1.0 T 7 -165.5570660 -0.358691E-04 0.180E-02 0.12 1.0 T 8 -165.5570738 -0.776343E-05 0.344E-03 0.12 3.0 T 9 -165.5570715 0.224060E-05 0.976E-03 0.12 1.1 T 10 -165.5570739 -0.235953E-05 0.162E-03 0.12 6.3 T 11 -165.5570740 -0.677853E-07 0.576E-04 0.12 17.8 T 12 -165.5570739 0.506864E-08 0.592E-04 0.12 17.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.029 sec * total energy : -163.6785035 Eh change -0.5221582E-03 Eh gradient norm : 0.0063654 Eh/α predicted -0.3860364E-03 ( -26.07%) displ. norm : 0.4533897 α lambda -0.6454267E-03 maximum displ.: 0.2325613 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.5532633 -0.165553E+03 0.339E-01 0.16 0.0 T 2 -165.4991773 0.540860E-01 0.187E+00 0.37 1.0 T 3 -165.5416428 -0.424655E-01 0.749E-01 0.22 1.0 T 4 -165.5565043 -0.148616E-01 0.125E-01 0.16 1.0 T 5 -165.5530159 0.348842E-02 0.378E-01 0.16 1.0 T 6 -165.5566709 -0.365502E-02 0.354E-02 0.16 1.0 T 7 -165.5564122 0.258740E-03 0.112E-01 0.16 1.0 T 8 -165.5567024 -0.290197E-03 0.161E-02 0.16 1.0 T 9 -165.5567030 -0.653554E-06 0.187E-02 0.16 1.0 T 10 -165.5567107 -0.769114E-05 0.272E-03 0.16 3.8 T 11 -165.5567109 -0.127075E-06 0.722E-04 0.16 14.2 T 12 -165.5567109 0.833268E-08 0.844E-04 0.16 12.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -163.6790397 Eh change -0.5361429E-03 Eh gradient norm : 0.0103652 Eh/α predicted -0.3892577E-03 ( -27.40%) displ. norm : 0.6040070 α lambda -0.7982813E-03 maximum displ.: 0.3180692 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.5461488 -0.165546E+03 0.456E-01 0.22 0.0 T 2 -165.4721176 0.740312E-01 0.224E+00 0.41 1.0 T 3 -165.5329040 -0.607864E-01 0.842E-01 0.27 1.0 T 4 -165.5521391 -0.192351E-01 0.137E-01 0.21 1.0 T 5 -165.5493032 0.283593E-02 0.340E-01 0.21 1.0 T 6 -165.5523305 -0.302734E-02 0.266E-02 0.21 1.0 T 7 -165.5520178 0.312690E-03 0.117E-01 0.21 1.0 T 8 -165.5523515 -0.333708E-03 0.749E-03 0.21 1.4 T 9 -165.5523477 0.383124E-05 0.146E-02 0.21 1.0 T 10 -165.5523520 -0.428818E-05 0.263E-03 0.21 3.9 T 11 -165.5523521 -0.115985E-06 0.711E-04 0.21 14.4 T 12 -165.5523521 -0.687893E-08 0.458E-04 0.21 22.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.030 sec * total energy : -163.6796813 Eh change -0.6416282E-03 Eh gradient norm : 0.0143103 Eh/α predicted -0.5447687E-03 ( -15.10%) displ. norm : 0.5354117 α lambda -0.8575395E-03 maximum displ.: 0.2877542 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.5464619 -0.165546E+03 0.281E-01 0.24 0.0 T 2 -165.4985278 0.479341E-01 0.167E+00 0.34 1.0 T 3 -165.5430152 -0.444874E-01 0.435E-01 0.25 1.0 T 4 -165.5482936 -0.527835E-02 0.167E-01 0.24 1.0 T 5 -165.5478261 0.467517E-03 0.190E-01 0.24 1.0 T 6 -165.5488533 -0.102721E-02 0.395E-02 0.24 1.0 T 7 -165.5488748 -0.215135E-04 0.123E-02 0.24 1.0 T 8 -165.5488769 -0.211363E-05 0.131E-02 0.24 1.0 T 9 -165.5488798 -0.285339E-05 0.553E-03 0.24 1.9 T 10 -165.5488805 -0.734587E-06 0.152E-03 0.24 6.8 T 11 -165.5488805 -0.428989E-07 0.439E-04 0.24 23.4 T 12 -165.5488805 -0.399936E-08 0.310E-04 0.24 33.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.029 sec * total energy : -163.6804016 Eh change -0.7203319E-03 Eh gradient norm : 0.0121658 Eh/α predicted -0.5516834E-03 ( -23.41%) displ. norm : 0.5625748 α lambda -0.1081874E-02 maximum displ.: 0.3060001 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.5478960 -0.165548E+03 0.210E-01 0.26 0.0 T 2 -165.5160138 0.318822E-01 0.131E+00 0.32 1.0 T 3 -165.5469396 -0.309258E-01 0.254E-01 0.26 1.0 T 4 -165.5488953 -0.195577E-02 0.129E-01 0.26 1.0 T 5 -165.5489919 -0.965866E-04 0.909E-02 0.26 1.0 T 6 -165.5491862 -0.194297E-03 0.589E-02 0.26 1.0 T 7 -165.5492673 -0.811070E-04 0.130E-02 0.26 1.0 T 8 -165.5492690 -0.169209E-05 0.693E-03 0.26 1.5 T 9 -165.5492701 -0.103713E-05 0.867E-04 0.26 11.8 T 10 -165.5492701 0.460909E-08 0.833E-04 0.26 12.3 T 11 -165.5492700 0.356509E-07 0.138E-03 0.26 7.4 T 12 -165.5492701 -0.554123E-07 0.227E-04 0.26 45.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.029 sec * total energy : -163.6812603 Eh change -0.8586565E-03 Eh gradient norm : 0.0102105 Eh/α predicted -0.7121463E-03 ( -17.06%) displ. norm : 0.6435914 α lambda -0.9750028E-03 maximum displ.: 0.3573588 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.5465292 -0.165547E+03 0.294E-01 0.29 0.0 T 2 -165.4987819 0.477473E-01 0.166E+00 0.34 1.0 T 3 -165.5456439 -0.468620E-01 0.316E-01 0.28 1.0 T 4 -165.5488602 -0.321630E-02 0.105E-01 0.28 1.0 T 5 -165.5486657 0.194533E-03 0.113E-01 0.28 1.0 T 6 -165.5490496 -0.383896E-03 0.355E-02 0.28 1.0 T 7 -165.5490777 -0.281143E-04 0.835E-03 0.28 1.2 T 8 -165.5490775 0.229021E-06 0.596E-03 0.28 1.7 T 9 -165.5490782 -0.743790E-06 0.777E-04 0.28 13.2 T 10 -165.5490782 0.319045E-08 0.676E-04 0.28 15.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.029 sec * total energy : -163.6820872 Eh change -0.8269219E-03 Eh gradient norm : 0.0132356 Eh/α predicted -0.6894467E-03 ( -16.62%) displ. norm : 0.6062576 α lambda -0.1197613E-02 maximum displ.: 0.3355885 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.5578006 -0.165558E+03 0.104E-01 0.26 0.0 T 2 -165.5560248 0.177576E-02 0.245E-01 0.27 1.0 T 3 -165.5578114 -0.178664E-02 0.169E-01 0.27 1.0 T 4 -165.5578567 -0.453013E-04 0.858E-02 0.27 1.0 T 5 -165.5579986 -0.141847E-03 0.392E-02 0.27 1.0 T 6 -165.5579996 -0.956756E-06 0.349E-02 0.27 1.0 T 7 -165.5580247 -0.251685E-04 0.118E-02 0.27 1.0 T 8 -165.5580280 -0.326921E-05 0.385E-03 0.27 2.7 T 9 -165.5580284 -0.392516E-06 0.117E-03 0.27 8.7 T 10 -165.5580284 -0.200763E-07 0.640E-04 0.27 16.0 T 11 -165.5580284 -0.749620E-08 0.348E-04 0.27 29.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.030 sec * total energy : -163.6829297 Eh change -0.8424329E-03 Eh gradient norm : 0.0163623 Eh/α predicted -0.8188970E-03 ( -2.79%) displ. norm : 0.7198010 α lambda -0.1216679E-02 maximum displ.: 0.4195982 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.5515910 -0.165552E+03 0.345E-01 0.29 0.0 T 2 -165.4957264 0.558646E-01 0.182E+00 0.32 1.0 T 3 -165.5520152 -0.562888E-01 0.296E-01 0.27 1.0 T 4 -165.5550389 -0.302374E-02 0.769E-02 0.27 1.0 T 5 -165.5548445 0.194369E-03 0.941E-02 0.27 1.0 T 6 -165.5551150 -0.270497E-03 0.262E-02 0.27 1.0 T 7 -165.5551339 -0.188329E-04 0.950E-03 0.27 1.1 T 8 -165.5551360 -0.214430E-05 0.268E-03 0.27 3.8 T 9 -165.5551361 -0.988335E-07 0.121E-03 0.27 8.5 T 10 -165.5551361 -0.141589E-07 0.949E-04 0.27 10.8 T 11 -165.5551361 -0.113150E-07 0.579E-04 0.27 17.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.030 sec * total energy : -163.6839095 Eh change -0.9798884E-03 Eh gradient norm : 0.0138214 Eh/α predicted -0.9235292E-03 ( -5.75%) displ. norm : 0.6232856 α lambda -0.1179005E-02 maximum displ.: 0.3748058 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.5564062 -0.165556E+03 0.169E-01 0.27 0.0 T 2 -165.5419749 0.144313E-01 0.874E-01 0.27 1.0 T 3 -165.5566291 -0.146542E-01 0.131E-01 0.25 1.0 T 4 -165.5571743 -0.545154E-03 0.587E-02 0.25 1.0 T 5 -165.5571767 -0.245186E-05 0.477E-02 0.26 1.0 T 6 -165.5572305 -0.538139E-04 0.182E-02 0.25 1.0 T 7 -165.5572395 -0.893714E-05 0.555E-03 0.25 1.8 T 8 -165.5572402 -0.775488E-06 0.237E-03 0.25 4.3 T 9 -165.5572404 -0.170990E-06 0.913E-04 0.25 11.2 T 10 -165.5572404 -0.153682E-07 0.574E-04 0.25 17.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -163.6848766 Eh change -0.9670853E-03 Eh gradient norm : 0.0107315 Eh/α predicted -0.8185159E-03 ( -15.36%) displ. norm : 0.7030901 α lambda -0.1254968E-02 maximum displ.: 0.4258018 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.5572194 -0.165557E+03 0.102E-01 0.23 0.0 T 2 -165.5561067 0.111270E-02 0.220E-01 0.24 1.0 T 3 -165.5573031 -0.119634E-02 0.106E-01 0.23 1.0 T 4 -165.5573185 -0.154065E-04 0.525E-02 0.23 1.0 T 5 -165.5573523 -0.338546E-04 0.282E-02 0.23 1.0 T 6 -165.5573574 -0.508965E-05 0.134E-02 0.23 1.0 T 7 -165.5573628 -0.536891E-05 0.221E-03 0.23 4.6 T 8 -165.5573629 -0.811190E-07 0.145E-03 0.23 7.1 T 9 -165.5573629 -0.410003E-07 0.802E-04 0.23 12.8 T 10 -165.5573629 0.140792E-07 0.771E-04 0.23 13.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.029 sec * total energy : -163.6857862 Eh change -0.9095287E-03 Eh gradient norm : 0.0158137 Eh/α predicted -0.9376746E-03 ( 3.09%) displ. norm : 0.6907198 α lambda -0.1228661E-02 maximum displ.: 0.4227311 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.5567938 -0.165557E+03 0.116E-01 0.22 0.0 T 2 -165.5550919 0.170191E-02 0.290E-01 0.19 1.0 T 3 -165.5569119 -0.181997E-02 0.112E-01 0.20 1.0 T 4 -165.5569555 -0.436452E-04 0.470E-02 0.21 1.0 T 5 -165.5569665 -0.109187E-04 0.227E-02 0.20 1.0 T 6 -165.5569726 -0.616941E-05 0.144E-02 0.20 1.0 T 7 -165.5569769 -0.423289E-05 0.376E-03 0.20 2.7 T 8 -165.5569771 -0.221784E-06 0.221E-03 0.20 4.6 T 9 -165.5569772 -0.800574E-07 0.838E-04 0.20 12.2 T 10 -165.5569772 -0.108556E-07 0.630E-04 0.20 16.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.029 sec * total energy : -163.6866908 Eh change -0.9046110E-03 Eh gradient norm : 0.0133348 Eh/α predicted -0.9074283E-03 ( 0.31%) displ. norm : 0.7319088 α lambda -0.1074017E-02 maximum displ.: 0.4515818 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.5543600 -0.165554E+03 0.150E-01 0.19 0.0 T 2 -165.5470358 0.732419E-02 0.595E-01 0.15 1.0 T 3 -165.5547964 -0.776060E-02 0.853E-02 0.17 1.0 T 4 -165.5549023 -0.105917E-03 0.588E-02 0.18 1.0 T 5 -165.5549324 -0.301589E-04 0.313E-02 0.18 1.0 T 6 -165.5549618 -0.293263E-04 0.126E-02 0.17 1.0 T 7 -165.5549670 -0.523294E-05 0.394E-03 0.17 2.6 T 8 -165.5549672 -0.249575E-06 0.260E-03 0.17 3.9 T 9 -165.5549673 -0.863459E-07 0.139E-03 0.17 7.4 T 10 -165.5549674 -0.315808E-07 0.808E-04 0.17 12.7 T 11 -165.5549674 -0.251611E-07 0.242E-04 0.17 42.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.029 sec * total energy : -163.6876604 Eh change -0.9696505E-03 Eh gradient norm : 0.0119263 Eh/α predicted -0.8246816E-03 ( -14.95%) displ. norm : 0.6911369 α lambda -0.1667232E-02 maximum displ.: 0.3629739 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.5731306 -0.165573E+03 0.131E-01 0.12 0.0 T 2 -165.5716076 0.152301E-02 0.211E-01 0.22 1.0 T 3 -165.5735359 -0.192828E-02 0.692E-02 0.14 1.0 T 4 -165.5734583 0.775707E-04 0.933E-02 0.13 1.0 T 5 -165.5734731 -0.148044E-04 0.482E-02 0.15 1.0 T 6 -165.5735814 -0.108305E-03 0.156E-02 0.14 1.0 T 7 -165.5735858 -0.438687E-05 0.417E-03 0.14 2.5 T 8 -165.5735855 0.360562E-06 0.373E-03 0.14 2.8 T 9 -165.5735862 -0.725788E-06 0.195E-03 0.14 5.3 T 10 -165.5735866 -0.361423E-06 0.117E-03 0.14 8.8 T 11 -165.5735866 -0.857258E-07 0.747E-04 0.14 13.7 T 12 -165.5735867 -0.161324E-07 0.524E-04 0.14 19.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.030 sec * total energy : -163.6882062 Eh change -0.5457395E-03 Eh gradient norm : 0.0183650 Eh/α predicted -0.1231818E-02 ( 125.72%) displ. norm : 0.6382122 α lambda -0.1912683E-02 maximum displ.: 0.3838496 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.5564930 -0.165556E+03 0.172E-01 0.15 0.0 T 2 -165.5409896 0.155034E-01 0.630E-01 0.07 1.0 T 3 -165.5570030 -0.160134E-01 0.110E-01 0.15 1.0 T 4 -165.5570499 -0.469503E-04 0.768E-02 0.10 1.0 T 5 -165.5569881 0.618663E-04 0.694E-02 0.15 1.0 T 6 -165.5575347 -0.546675E-03 0.153E-02 0.12 1.0 T 7 -165.5575394 -0.461897E-05 0.120E-02 0.12 1.0 T 8 -165.5575435 -0.416450E-05 0.391E-03 0.12 2.6 T 9 -165.5575443 -0.811920E-06 0.213E-03 0.12 4.8 T 10 -165.5575444 -0.875096E-07 0.102E-03 0.12 10.1 T 11 -165.5575444 -0.143003E-07 0.547E-04 0.12 18.8 T 12 -165.5575445 -0.156421E-07 0.257E-04 0.12 39.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.030 sec * total energy : -163.6893626 Eh change -0.1156440E-02 Eh gradient norm : 0.0164033 Eh/α predicted -0.1345876E-02 ( 16.38%) displ. norm : 0.6770309 α lambda -0.1325209E-02 maximum displ.: 0.4130344 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -165.5539427 -0.165554E+03 0.112E-01 0.10 0.0 T 2 -165.5537393 0.203336E-03 0.152E-01 0.11 1.0 T 3 -165.5537963 -0.569214E-04 0.693E-02 0.09 1.0 T 4 -165.5535961 0.200180E-03 0.732E-02 0.13 1.0 T 5 -165.5536751 -0.789988E-04 0.518E-02 0.09 1.0 T 6 -165.5539683 -0.293255E-03 0.222E-02 0.11 1.0 T 7 -165.5540334 -0.650121E-04 0.853E-03 0.11 1.2 T 8 -165.5540381 -0.473859E-05 0.337E-03 0.10 3.0 T 9 -165.5540383 -0.174951E-06 0.151E-03 0.10 6.8 T 10 -165.5540383 -0.725460E-07 0.944E-04 0.10 10.9 T 11 -165.5540384 -0.213382E-07 0.394E-04 0.10 26.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.030 sec * total energy : -163.6902405 Eh change -0.8778985E-03 Eh gradient norm : 0.0145124 Eh/α predicted -0.9663235E-03 ( 10.07%) displ. norm : 0.6605313 α lambda -0.1153575E-02 maximum displ.: 0.3879530 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -165.5546886 -0.165555E+03 0.930E-02 0.09 0.0 T 2 -165.5546408 0.478435E-04 0.115E-01 0.10 1.0 T 3 -165.5546855 -0.447819E-04 0.439E-02 0.08 1.0 T 4 -165.5538435 0.842017E-03 0.101E-01 0.13 1.0 T 5 -165.5547099 -0.866357E-03 0.231E-02 0.08 1.0 T 6 -165.5546597 0.501538E-04 0.237E-02 0.10 1.0 T 7 -165.5547546 -0.948715E-04 0.299E-03 0.09 3.4 T 8 -165.5547547 -0.102704E-06 0.278E-03 0.09 3.7 T 9 -165.5547548 -0.127721E-06 0.979E-04 0.09 10.5 T 10 -165.5547549 -0.231455E-07 0.740E-04 0.09 13.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.030 sec * total energy : -163.6912809 Eh change -0.1040400E-02 Eh gradient norm : 0.0138748 Eh/α predicted -0.8284424E-03 ( -20.37%) displ. norm : 0.6071414 α lambda -0.2267617E-02 maximum displ.: 0.2209099 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -165.5723897 -0.165572E+03 0.269E-01 0.02 0.0 T 2 -165.5618163 0.105734E-01 0.410E-01 0.49 1.0 T 3 -165.5760557 -0.142394E-01 0.306E-01 0.27 1.0 T 4 -165.5776762 -0.162050E-02 0.183E-01 0.22 1.0 T 5 -165.5805040 -0.282783E-02 0.120E-01 0.13 1.0 T 6 -165.5818335 -0.132948E-02 0.572E-02 0.06 1.0 T 7 -165.5814769 0.356579E-03 0.671E-02 0.06 1.0 T 8 -165.5821285 -0.651622E-03 0.130E-02 0.08 1.0 T 9 -165.5821351 -0.658855E-05 0.462E-03 0.08 2.2 T 10 -165.5821309 0.425238E-05 0.600E-03 0.08 1.7 T 11 -165.5821326 -0.176847E-05 0.430E-03 0.07 2.4 T 12 -165.5821351 -0.248290E-05 0.184E-03 0.08 5.6 T 13 -165.5821353 -0.131092E-06 0.114E-03 0.08 9.0 T 14 -165.5821355 -0.207940E-06 0.275E-04 0.08 37.3 T 15 -165.5821355 -0.187350E-08 0.135E-04 0.08 76.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.030 sec * total energy : -163.6917399 Eh change -0.4590558E-03 Eh gradient norm : 0.0270238 Eh/α predicted -0.1551760E-02 ( 238.03%) displ. norm : 0.5924662 α lambda -0.2232009E-02 maximum displ.: 0.3685945 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -165.5658791 -0.165566E+03 0.109E-01 0.09 0.0 T 2 -165.5580434 0.783569E-02 0.256E-01 0.02 1.0 T 3 -165.5630823 -0.503883E-02 0.154E-01 0.15 1.0 T 4 -165.5661191 -0.303678E-02 0.710E-02 0.07 1.0 T 5 -165.5661151 0.395744E-05 0.486E-02 0.09 1.0 T 6 -165.5662219 -0.106789E-03 0.164E-02 0.08 1.0 T 7 -165.5662242 -0.235552E-05 0.793E-03 0.07 1.3 T 8 -165.5662254 -0.118483E-05 0.338E-03 0.08 3.0 T 9 -165.5662258 -0.324058E-06 0.142E-03 0.08 7.2 T 10 -165.5662255 0.220402E-06 0.152E-03 0.08 6.8 T 11 -165.5662258 -0.265527E-06 0.492E-04 0.08 20.9 T 12 -165.5662258 -0.570989E-08 0.256E-04 0.08 40.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.030 sec * total energy : -163.6931951 Eh change -0.1455104E-02 Eh gradient norm : 0.0108986 Eh/α predicted -0.1507745E-02 ( 3.62%) displ. norm : 0.8001002 α lambda -0.1281599E-02 maximum displ.: 0.4847062 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -165.5583644 -0.165558E+03 0.110E-01 0.08 0.0 T 2 -165.5569010 0.146337E-02 0.149E-01 0.04 1.0 T 3 -165.5558595 0.104153E-02 0.129E-01 0.15 1.0 T 4 -165.5580667 -0.220724E-02 0.723E-02 0.06 1.0 T 5 -165.5584681 -0.401362E-03 0.637E-02 0.07 1.0 T 6 -165.5583993 0.687932E-04 0.257E-02 0.08 1.0 T 7 -165.5584999 -0.100598E-03 0.702E-03 0.08 1.5 T 8 -165.5585038 -0.388412E-05 0.322E-03 0.07 3.2 T 9 -165.5585039 -0.100982E-06 0.136E-03 0.08 7.6 T 10 -165.5585038 0.590057E-07 0.107E-03 0.08 9.6 T 11 -165.5585039 -0.916329E-07 0.439E-04 0.07 23.4 T 12 -165.5585039 -0.183431E-08 0.288E-04 0.07 35.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.030 sec * total energy : -163.6940507 Eh change -0.8556535E-03 Eh gradient norm : 0.0150666 Eh/α predicted -0.1051017E-02 ( 22.83%) displ. norm : 0.6627635 α lambda -0.1215024E-02 maximum displ.: 0.3756066 α in ANC's #5, #9, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -165.5560265 -0.165556E+03 0.109E-01 0.07 0.0 T 2 -165.5537021 0.232440E-02 0.178E-01 0.14 1.0 T 3 -165.5510554 0.264672E-02 0.179E-01 0.02 1.0 T 4 -165.5556632 -0.460786E-02 0.699E-02 0.10 1.0 T 5 -165.5562191 -0.555923E-03 0.496E-02 0.07 1.0 T 6 -165.5562045 0.146410E-04 0.208E-02 0.08 1.0 T 7 -165.5562705 -0.659938E-04 0.577E-03 0.08 1.8 T 8 -165.5562716 -0.106356E-05 0.326E-03 0.07 3.2 T 9 -165.5562716 -0.629893E-08 0.140E-03 0.07 7.3 T 10 -165.5562716 -0.889283E-07 0.871E-04 0.07 11.8 T 11 -165.5562717 -0.227777E-07 0.383E-04 0.07 26.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.030 sec * total energy : -163.6948221 Eh change -0.7714127E-03 Eh gradient norm : 0.0194196 Eh/α predicted -0.8743695E-03 ( 13.35%) displ. norm : 0.5153253 α lambda -0.1295082E-02 maximum displ.: 0.2649937 α in ANC's #5, #9, #2, ... * RMSD in coord.: 1.2211110 α energy gain -0.1793982E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044683432766389E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010126 0.010223 0.010394 0.010519 0.010669 0.010838 0.010995 0.011277 0.011381 0.011524 0.011641 Highest eigenvalues 2.096662 2.126792 2.154583 2.154697 2.173520 2.174231 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -165.5645742 -0.165565E+03 0.946E-02 0.05 0.0 T 2 -165.5585117 0.606254E-02 0.230E-01 0.25 1.0 T 3 -165.5648718 -0.636011E-02 0.866E-02 0.10 1.0 T 4 -165.5655032 -0.631413E-03 0.349E-02 0.07 1.0 T 5 -165.5654749 0.282313E-04 0.253E-02 0.08 1.0 T 6 -165.5650275 0.447438E-03 0.521E-02 0.05 1.0 T 7 -165.5655074 -0.479851E-03 0.826E-03 0.07 1.2 T 8 -165.5655110 -0.368897E-05 0.435E-03 0.07 2.4 T 9 -165.5655127 -0.167309E-05 0.159E-03 0.07 6.5 T 10 -165.5655129 -0.212612E-06 0.783E-04 0.07 13.1 T 11 -165.5655129 0.129015E-07 0.491E-04 0.07 20.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.030 sec * total energy : -163.6957304 Eh change -0.9082945E-03 Eh gradient norm : 0.0122043 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1384316 α lambda -0.4374144E-03 maximum displ.: 0.0756964 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -165.5691822 -0.165569E+03 0.356E-02 0.08 0.0 T 2 -165.5688353 0.346945E-03 0.733E-02 0.06 1.0 T 3 -165.5688370 -0.167410E-05 0.485E-02 0.09 1.0 T 4 -165.5691933 -0.356372E-03 0.192E-02 0.07 1.0 T 5 -165.5692075 -0.141632E-04 0.117E-02 0.07 1.0 T 6 -165.5692093 -0.179720E-05 0.632E-03 0.07 1.6 T 7 -165.5692106 -0.132331E-05 0.232E-03 0.07 4.4 T 8 -165.5692112 -0.577450E-06 0.907E-04 0.07 11.3 T 9 -165.5692112 -0.222574E-07 0.484E-04 0.07 21.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -163.6960941 Eh change -0.3637152E-03 Eh gradient norm : 0.0050235 Eh/α predicted -0.2229013E-03 ( -38.72%) displ. norm : 0.4067232 α lambda -0.8129058E-03 maximum displ.: 0.2171150 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -165.5733361 -0.165573E+03 0.910E-02 0.08 0.0 T 2 -165.5704292 0.290696E-02 0.195E-01 0.03 1.0 T 3 -165.5715803 -0.115116E-02 0.114E-01 0.13 1.0 T 4 -165.5734549 -0.187453E-02 0.474E-02 0.07 1.0 T 5 -165.5734720 -0.171175E-04 0.337E-02 0.08 1.0 T 6 -165.5735065 -0.345196E-04 0.124E-02 0.08 1.0 T 7 -165.5735094 -0.286304E-05 0.520E-03 0.08 2.0 T 8 -165.5735116 -0.223520E-05 0.184E-03 0.08 5.6 T 9 -165.5735118 -0.144049E-06 0.123E-03 0.08 8.4 T 10 -165.5735118 -0.153475E-07 0.648E-04 0.08 15.8 T 11 -165.5735117 0.224488E-07 0.479E-04 0.08 21.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.030 sec * total energy : -163.6967128 Eh change -0.6186277E-03 Eh gradient norm : 0.0084878 Eh/α predicted -0.4737212E-03 ( -23.42%) displ. norm : 0.5183128 α lambda -0.7148795E-03 maximum displ.: 0.2724009 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -165.5731245 -0.165573E+03 0.102E-01 0.09 0.0 T 2 -165.5646738 0.845066E-02 0.248E-01 0.01 1.0 T 3 -165.5708427 -0.616885E-02 0.141E-01 0.15 1.0 T 4 -165.5732580 -0.241531E-02 0.628E-02 0.09 1.0 T 5 -165.5733209 -0.628593E-04 0.433E-02 0.09 1.0 T 6 -165.5733641 -0.431994E-04 0.139E-02 0.08 1.0 T 7 -165.5733700 -0.592087E-05 0.726E-03 0.08 1.4 T 8 -165.5733765 -0.657190E-05 0.198E-03 0.08 5.2 T 9 -165.5733766 -0.907019E-07 0.136E-03 0.08 7.6 T 10 -165.5733767 -0.234308E-07 0.696E-04 0.08 14.7 T 11 -165.5733766 0.131199E-07 0.430E-04 0.08 23.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.030 sec * total energy : -163.6973307 Eh change -0.6179634E-03 Eh gradient norm : 0.0125037 Eh/α predicted -0.4535433E-03 ( -26.61%) displ. norm : 0.6706349 α lambda -0.9107356E-03 maximum displ.: 0.3437200 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -165.5692682 -0.165569E+03 0.118E-01 0.10 0.0 T 2 -165.5628666 0.640166E-02 0.219E-01 0.02 1.0 T 3 -165.5670516 -0.418502E-02 0.137E-01 0.16 1.0 T 4 -165.5693875 -0.233596E-02 0.944E-02 0.09 1.0 T 5 -165.5693624 0.251507E-04 0.555E-02 0.10 1.0 T 6 -165.5694622 -0.997762E-04 0.227E-02 0.09 1.0 T 7 -165.5695120 -0.498528E-04 0.100E-02 0.09 1.0 T 8 -165.5695269 -0.148384E-04 0.288E-03 0.09 3.6 T 9 -165.5695273 -0.396229E-06 0.162E-03 0.09 6.3 T 10 -165.5695273 -0.349278E-07 0.974E-04 0.09 10.5 T 11 -165.5695273 -0.683116E-08 0.462E-04 0.09 22.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.030 sec * total energy : -163.6981198 Eh change -0.7890341E-03 Eh gradient norm : 0.0123409 Eh/α predicted -0.6601724E-03 ( -16.33%) displ. norm : 0.6756169 α lambda -0.9764658E-03 maximum displ.: 0.3436494 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -165.5657431 -0.165566E+03 0.104E-01 0.10 0.0 T 2 -165.5650544 0.688635E-03 0.103E-01 0.07 1.0 T 3 -165.5643394 0.715010E-03 0.105E-01 0.15 1.0 T 4 -165.5642848 0.546355E-04 0.123E-01 0.06 1.0 T 5 -165.5657086 -0.142381E-02 0.389E-02 0.10 1.0 T 6 -165.5657726 -0.640505E-04 0.182E-02 0.10 1.0 T 7 -165.5658168 -0.441202E-04 0.743E-03 0.09 1.4 T 8 -165.5658244 -0.767231E-05 0.248E-03 0.09 4.1 T 9 -165.5658248 -0.343523E-06 0.163E-03 0.09 6.3 T 10 -165.5658249 -0.130866E-06 0.680E-04 0.09 15.1 T 11 -165.5658249 -0.274918E-08 0.463E-04 0.09 22.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -163.6989436 Eh change -0.8238368E-03 Eh gradient norm : 0.0110588 Eh/α predicted -0.7110998E-03 ( -13.68%) displ. norm : 0.6372278 α lambda -0.9891158E-03 maximum displ.: 0.3178609 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -165.5664286 -0.165566E+03 0.989E-02 0.09 0.0 T 2 -165.5654765 0.952101E-03 0.127E-01 0.14 1.0 T 3 -165.5651485 0.327949E-03 0.978E-02 0.06 1.0 T 4 -165.5655469 -0.398403E-03 0.102E-01 0.14 1.0 T 5 -165.5664173 -0.870366E-03 0.316E-02 0.11 1.0 T 6 -165.5665438 -0.126493E-03 0.121E-02 0.10 1.0 T 7 -165.5665383 0.550247E-05 0.889E-03 0.10 1.2 T 8 -165.5665510 -0.127000E-04 0.263E-03 0.10 3.9 T 9 -165.5665513 -0.356569E-06 0.132E-03 0.09 7.8 T 10 -165.5665513 0.341142E-07 0.783E-04 0.09 13.1 T 11 -165.5665514 -0.617354E-07 0.346E-04 0.09 29.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.029 sec * total energy : -163.6997399 Eh change -0.7963280E-03 Eh gradient norm : 0.0094998 Eh/α predicted -0.6953777E-03 ( -12.68%) displ. norm : 0.7285568 α lambda -0.8707608E-03 maximum displ.: 0.3661047 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -165.5639775 -0.165564E+03 0.109E-01 0.10 0.0 T 2 -165.5636961 0.281330E-03 0.111E-01 0.12 1.0 T 3 -165.5629731 0.723024E-03 0.967E-02 0.07 1.0 T 4 -165.5624532 0.519923E-03 0.122E-01 0.17 1.0 T 5 -165.5638557 -0.140246E-02 0.379E-02 0.12 1.0 T 6 -165.5640293 -0.173609E-03 0.145E-02 0.11 1.0 T 7 -165.5640273 0.195485E-05 0.983E-03 0.11 1.0 T 8 -165.5640425 -0.152074E-04 0.322E-03 0.10 3.2 T 9 -165.5640433 -0.789738E-06 0.128E-03 0.10 8.0 T 10 -165.5640433 0.269629E-07 0.104E-03 0.10 9.9 T 11 -165.5640433 -0.612495E-07 0.449E-04 0.10 22.8 T 12 -165.5640434 -0.158242E-07 0.207E-04 0.10 49.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -163.7004838 Eh change -0.7438774E-03 Eh gradient norm : 0.0128637 Eh/α predicted -0.6664840E-03 ( -10.40%) displ. norm : 0.6639144 α lambda -0.1013266E-02 maximum displ.: 0.3126292 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -165.5713518 -0.165571E+03 0.126E-01 0.08 0.0 T 2 -165.5686469 0.270491E-02 0.194E-01 0.25 1.0 T 3 -165.5720944 -0.344753E-02 0.607E-02 0.10 1.0 T 4 -165.5719684 0.125987E-03 0.811E-02 0.11 1.0 T 5 -165.5714945 0.473931E-03 0.622E-02 0.08 1.0 T 6 -165.5721018 -0.607366E-03 0.244E-02 0.11 1.0 T 7 -165.5721589 -0.570487E-04 0.583E-03 0.10 1.8 T 8 -165.5721604 -0.152672E-05 0.323E-03 0.10 3.2 T 9 -165.5721610 -0.548504E-06 0.145E-03 0.10 7.1 T 10 -165.5721611 -0.176912E-06 0.831E-04 0.10 12.3 T 11 -165.5721611 -0.313975E-08 0.354E-04 0.10 29.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.030 sec * total energy : -163.7012182 Eh change -0.7344169E-03 Eh gradient norm : 0.0115457 Eh/α predicted -0.7299547E-03 ( -0.61%) displ. norm : 0.7325642 α lambda -0.8734791E-03 maximum displ.: 0.3707882 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -165.5663994 -0.165566E+03 0.109E-01 0.10 0.0 T 2 -165.5655585 0.840876E-03 0.118E-01 0.15 1.0 T 3 -165.5648948 0.663759E-03 0.120E-01 0.07 1.0 T 4 -165.5658796 -0.984821E-03 0.867E-02 0.15 1.0 T 5 -165.5665339 -0.654279E-03 0.244E-02 0.11 1.0 T 6 -165.5665000 0.338439E-04 0.171E-02 0.12 1.0 T 7 -165.5665473 -0.472295E-04 0.394E-03 0.11 2.6 T 8 -165.5665479 -0.665095E-06 0.260E-03 0.11 3.9 T 9 -165.5665486 -0.702272E-06 0.154E-03 0.11 6.7 T 10 -165.5665486 -0.791459E-09 0.681E-04 0.11 15.1 T 11 -165.5665487 -0.833171E-08 0.424E-04 0.11 24.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.030 sec * total energy : -163.7018794 Eh change -0.6612226E-03 Eh gradient norm : 0.0123268 Eh/α predicted -0.6711165E-03 ( 1.50%) displ. norm : 0.5331480 α lambda -0.7930445E-03 maximum displ.: 0.2506090 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -165.5723951 -0.165572E+03 0.771E-02 0.10 0.0 T 2 -165.5713080 0.108704E-02 0.103E-01 0.17 1.0 T 3 -165.5721784 -0.870398E-03 0.654E-02 0.09 1.0 T 4 -165.5725134 -0.335008E-03 0.511E-02 0.12 1.0 T 5 -165.5725455 -0.320455E-04 0.164E-02 0.11 1.0 T 6 -165.5725477 -0.225937E-05 0.913E-03 0.12 1.1 T 7 -165.5725574 -0.962317E-05 0.190E-03 0.11 5.4 T 8 -165.5725573 0.940729E-07 0.169E-03 0.11 6.1 T 9 -165.5725574 -0.154240E-06 0.116E-03 0.11 8.9 T 10 -165.5725574 -0.672770E-09 0.522E-04 0.11 19.7 T 11 -165.5725574 -0.255178E-07 0.286E-04 0.11 35.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.030 sec * total energy : -163.7024325 Eh change -0.5531120E-03 Eh gradient norm : 0.0097229 Eh/α predicted -0.5092327E-03 ( -7.93%) displ. norm : 0.6251050 α lambda -0.5912610E-03 maximum displ.: 0.3056821 α in ANC's #5, #6, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -165.5690145 -0.165569E+03 0.893E-02 0.10 0.0 T 2 -165.5675054 0.150908E-02 0.137E-01 0.18 1.0 T 3 -165.5691283 -0.162284E-02 0.603E-02 0.10 1.0 T 4 -165.5692123 -0.840787E-04 0.532E-02 0.11 1.0 T 5 -165.5692665 -0.541888E-04 0.137E-02 0.11 1.0 T 6 -165.5692673 -0.790680E-06 0.734E-03 0.12 1.4 T 7 -165.5692692 -0.186188E-05 0.350E-03 0.11 2.9 T 8 -165.5692697 -0.568077E-06 0.190E-03 0.12 5.4 T 9 -165.5692701 -0.309589E-06 0.103E-03 0.11 9.9 T 10 -165.5692701 -0.193075E-07 0.703E-04 0.11 14.6 T 11 -165.5692701 -0.414562E-07 0.287E-04 0.11 35.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.032 sec * total energy : -163.7028244 Eh change -0.3918805E-03 Eh gradient norm : 0.0098869 Eh/α predicted -0.4111658E-03 ( 4.92%) displ. norm : 0.4783185 α lambda -0.4933605E-03 maximum displ.: 0.2396525 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -165.5730733 -0.165573E+03 0.685E-02 0.11 0.0 T 2 -165.5722908 0.782480E-03 0.946E-02 0.16 1.0 T 3 -165.5729283 -0.637481E-03 0.574E-02 0.10 1.0 T 4 -165.5730914 -0.163047E-03 0.437E-02 0.13 1.0 T 5 -165.5731317 -0.403315E-04 0.255E-02 0.11 1.0 T 6 -165.5731827 -0.509910E-04 0.107E-02 0.12 1.0 T 7 -165.5731969 -0.142054E-04 0.209E-03 0.12 4.9 T 8 -165.5731969 0.338724E-08 0.169E-03 0.12 6.1 T 9 -165.5731970 -0.101273E-06 0.758E-04 0.12 13.5 T 10 -165.5731970 -0.121730E-07 0.454E-04 0.12 22.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.030 sec * total energy : -163.7031556 Eh change -0.3311642E-03 Eh gradient norm : 0.0063766 Eh/α predicted -0.3031232E-03 ( -8.47%) displ. norm : 0.5600525 α lambda -0.4169847E-03 maximum displ.: 0.2821583 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -165.5714251 -0.165571E+03 0.700E-02 0.12 0.0 T 2 -165.5714127 0.123709E-04 0.532E-02 0.12 1.0 T 3 -165.5714024 0.103176E-04 0.515E-02 0.12 1.0 T 4 -165.5714383 -0.359186E-04 0.333E-02 0.12 1.0 T 5 -165.5714430 -0.466379E-05 0.683E-03 0.12 1.5 T 6 -165.5714425 0.473753E-06 0.434E-03 0.12 2.4 T 7 -165.5714436 -0.111447E-05 0.286E-03 0.12 3.6 T 8 -165.5714448 -0.120241E-05 0.150E-03 0.12 6.8 T 9 -165.5714450 -0.150841E-06 0.611E-04 0.12 16.8 T 10 -165.5714450 -0.606846E-08 0.259E-04 0.12 39.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.030 sec * total energy : -163.7034599 Eh change -0.3042649E-03 Eh gradient norm : 0.0068702 Eh/α predicted -0.2738882E-03 ( -9.98%) displ. norm : 0.4412242 α lambda -0.3773217E-03 maximum displ.: 0.2420651 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -165.5780517 -0.165578E+03 0.561E-02 0.12 0.0 T 2 -165.5780554 -0.364810E-05 0.436E-02 0.12 1.0 T 3 -165.5780591 -0.372469E-05 0.349E-02 0.12 1.0 T 4 -165.5780586 0.485717E-06 0.149E-02 0.12 1.0 T 5 -165.5780621 -0.346217E-05 0.412E-03 0.12 2.5 T 6 -165.5780620 0.701201E-07 0.241E-03 0.12 4.3 T 7 -165.5780617 0.268721E-06 0.252E-03 0.12 4.1 T 8 -165.5780625 -0.783051E-06 0.772E-04 0.12 13.3 T 9 -165.5780626 -0.363606E-07 0.621E-04 0.12 16.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.032 sec * total energy : -163.7037129 Eh change -0.2530115E-03 Eh gradient norm : 0.0077166 Eh/α predicted -0.2253903E-03 ( -10.92%) displ. norm : 0.5549583 α lambda -0.3321831E-03 maximum displ.: 0.3017907 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -165.5733929 -0.165573E+03 0.736E-02 0.13 0.0 T 2 -165.5733810 0.119018E-04 0.648E-02 0.13 1.0 T 3 -165.5733832 -0.222899E-05 0.492E-02 0.12 1.0 T 4 -165.5733057 0.775510E-04 0.420E-02 0.14 1.0 T 5 -165.5733867 -0.810624E-04 0.144E-02 0.12 1.0 T 6 -165.5734139 -0.271425E-04 0.492E-03 0.13 2.1 T 7 -165.5734167 -0.284564E-05 0.188E-03 0.13 5.5 T 8 -165.5734170 -0.238508E-06 0.111E-03 0.13 9.2 T 9 -165.5734170 -0.343788E-07 0.702E-04 0.13 14.6 T 10 -165.5734170 -0.906113E-08 0.287E-04 0.13 35.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -163.7039230 Eh change -0.2101544E-03 Eh gradient norm : 0.0073367 Eh/α predicted -0.2172451E-03 ( 3.37%) displ. norm : 0.3254250 α lambda -0.2532719E-03 maximum displ.: 0.1911608 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -165.5752352 -0.165575E+03 0.439E-02 0.13 0.0 T 2 -165.5752235 0.117659E-04 0.472E-02 0.13 1.0 T 3 -165.5752326 -0.912320E-05 0.260E-02 0.12 1.0 T 4 -165.5751712 0.613828E-04 0.256E-02 0.14 1.0 T 5 -165.5752269 -0.556854E-04 0.109E-02 0.12 1.0 T 6 -165.5752447 -0.178501E-04 0.217E-03 0.13 4.7 T 7 -165.5752448 -0.480720E-07 0.101E-03 0.13 10.2 T 8 -165.5752448 -0.262026E-07 0.620E-04 0.13 16.5 T 9 -165.5752448 -0.447602E-08 0.409E-04 0.13 25.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -163.7040881 Eh change -0.1651077E-03 Eh gradient norm : 0.0064527 Eh/α predicted -0.1400509E-03 ( -15.18%) displ. norm : 0.3669985 α lambda -0.2523047E-03 maximum displ.: 0.2112252 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -165.5789183 -0.165579E+03 0.472E-02 0.13 0.0 T 2 -165.5789055 0.127854E-04 0.398E-02 0.14 1.0 T 3 -165.5788799 0.256489E-04 0.383E-02 0.12 1.0 T 4 -165.5788489 0.309535E-04 0.266E-02 0.14 1.0 T 5 -165.5789092 -0.602751E-04 0.142E-02 0.12 1.0 T 6 -165.5789351 -0.258643E-04 0.198E-03 0.13 5.2 T 7 -165.5789351 -0.792491E-07 0.126E-03 0.13 8.1 T 8 -165.5789351 0.191766E-07 0.784E-04 0.13 13.1 T 9 -165.5789351 -0.292825E-07 0.434E-04 0.13 23.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.031 sec * total energy : -163.7042462 Eh change -0.1580895E-03 Eh gradient norm : 0.0059862 Eh/α predicted -0.1431467E-03 ( -9.45%) displ. norm : 0.3709924 α lambda -0.2139295E-03 maximum displ.: 0.2151239 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -165.5756350 -0.165576E+03 0.494E-02 0.13 0.0 T 2 -165.5754187 0.216313E-03 0.516E-02 0.16 1.0 T 3 -165.5754398 -0.211544E-04 0.485E-02 0.11 1.0 T 4 -165.5756452 -0.205335E-03 0.209E-02 0.14 1.0 T 5 -165.5756744 -0.292289E-04 0.875E-03 0.13 1.2 T 6 -165.5756759 -0.151607E-05 0.468E-03 0.13 2.2 T 7 -165.5756780 -0.205622E-05 0.129E-03 0.13 8.0 T 8 -165.5756780 -0.447644E-07 0.747E-04 0.13 13.7 T 9 -165.5756780 -0.117147E-07 0.507E-04 0.13 20.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -163.7043988 Eh change -0.1526224E-03 Eh gradient norm : 0.0061701 Eh/α predicted -0.1216909E-03 ( -20.27%) displ. norm : 0.3256186 α lambda -0.2083313E-03 maximum displ.: 0.1804345 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -165.5745193 -0.165575E+03 0.441E-02 0.13 0.0 T 2 -165.5743960 0.123306E-03 0.417E-02 0.15 1.0 T 3 -165.5743272 0.688185E-04 0.448E-02 0.12 1.0 T 4 -165.5745077 -0.180535E-03 0.236E-02 0.14 1.0 T 5 -165.5745420 -0.342256E-04 0.876E-03 0.13 1.2 T 6 -165.5745423 -0.307137E-06 0.323E-03 0.14 3.2 T 7 -165.5745432 -0.960952E-06 0.865E-04 0.13 11.9 T 8 -165.5745432 -0.779949E-08 0.636E-04 0.14 16.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -163.7045557 Eh change -0.1568373E-03 Eh gradient norm : 0.0059567 Eh/α predicted -0.1152120E-03 ( -26.54%) displ. norm : 0.4172559 α lambda -0.2506212E-03 maximum displ.: 0.2136564 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -165.5739597 -0.165574E+03 0.607E-02 0.13 0.0 T 2 -165.5736607 0.298993E-03 0.703E-02 0.16 1.0 T 3 -165.5738718 -0.211063E-03 0.467E-02 0.12 1.0 T 4 -165.5739650 -0.931833E-04 0.353E-02 0.15 1.0 T 5 -165.5740144 -0.494609E-04 0.164E-02 0.13 1.0 T 6 -165.5740246 -0.102012E-04 0.407E-03 0.14 2.5 T 7 -165.5740263 -0.168278E-05 0.153E-03 0.14 6.7 T 8 -165.5740264 -0.928259E-07 0.107E-03 0.14 9.6 T 9 -165.5740264 -0.417893E-07 0.553E-04 0.14 18.5 T 10 -165.5740264 -0.109865E-07 0.260E-04 0.14 39.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.031 sec * total energy : -163.7047413 Eh change -0.1856216E-03 Eh gradient norm : 0.0070401 Eh/α predicted -0.1471283E-03 ( -20.74%) displ. norm : 0.4361678 α lambda -0.2567749E-03 maximum displ.: 0.2219512 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -165.5737251 -0.165574E+03 0.652E-02 0.14 0.0 T 2 -165.5734051 0.320036E-03 0.752E-02 0.17 1.0 T 3 -165.5736719 -0.266799E-03 0.477E-02 0.13 1.0 T 4 -165.5737520 -0.801183E-04 0.363E-02 0.15 1.0 T 5 -165.5737874 -0.354296E-04 0.203E-02 0.14 1.0 T 6 -165.5738050 -0.175633E-04 0.487E-03 0.15 2.1 T 7 -165.5738079 -0.294705E-05 0.154E-03 0.14 6.7 T 8 -165.5738079 -0.231036E-07 0.119E-03 0.14 8.6 T 9 -165.5738080 -0.545925E-07 0.547E-04 0.14 18.8 T 10 -165.5738080 -0.704262E-08 0.289E-04 0.14 35.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -163.7049336 Eh change -0.1922616E-03 Eh gradient norm : 0.0072716 Eh/α predicted -0.1528145E-03 ( -20.52%) displ. norm : 0.4421014 α lambda -0.2651697E-03 maximum displ.: 0.2262263 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -165.5751895 -0.165575E+03 0.631E-02 0.15 0.0 T 2 -165.5751551 0.344668E-04 0.612E-02 0.15 1.0 T 3 -165.5751995 -0.444041E-04 0.445E-02 0.15 1.0 T 4 -165.5752074 -0.789609E-05 0.279E-02 0.15 1.0 T 5 -165.5752138 -0.644063E-05 0.947E-03 0.15 1.1 T 6 -165.5752157 -0.191429E-05 0.357E-03 0.15 2.9 T 7 -165.5752166 -0.853764E-06 0.144E-03 0.15 7.1 T 8 -165.5752167 -0.149620E-06 0.100E-03 0.15 10.3 T 9 -165.5752168 -0.633253E-07 0.502E-04 0.15 20.4 T 10 -165.5752168 -0.113942E-07 0.239E-04 0.15 42.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.030 sec * total energy : -163.7051358 Eh change -0.2021891E-03 Eh gradient norm : 0.0067584 Eh/α predicted -0.1585006E-03 ( -21.61%) displ. norm : 0.5262854 α lambda -0.3140096E-03 maximum displ.: 0.2673569 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -165.5743268 -0.165574E+03 0.806E-02 0.15 0.0 T 2 -165.5740634 0.263385E-03 0.734E-02 0.19 1.0 T 3 -165.5741130 -0.496168E-04 0.573E-02 0.14 1.0 T 4 -165.5742560 -0.142927E-03 0.495E-02 0.18 1.0 T 5 -165.5744112 -0.155225E-03 0.155E-02 0.16 1.0 T 6 -165.5744182 -0.696676E-05 0.532E-03 0.16 1.9 T 7 -165.5744195 -0.135409E-05 0.142E-03 0.16 7.2 T 8 -165.5744195 -0.364565E-07 0.723E-04 0.16 14.2 T 9 -165.5744196 -0.490309E-08 0.708E-04 0.16 14.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -163.7053471 Eh change -0.2113296E-03 Eh gradient norm : 0.0101666 Eh/α predicted -0.2004972E-03 ( -5.13%) displ. norm : 0.4457021 α lambda -0.3331623E-03 maximum displ.: 0.2256334 α in ANC's #3, #1, #2, ... * RMSD in coord.: 1.0276895 α energy gain -0.1052496E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0088331181253695E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010216 0.010263 0.010484 0.010579 0.010712 0.010959 0.011086 0.011344 0.011568 0.011730 0.011845 Highest eigenvalues 2.097070 2.134479 2.149204 2.154493 2.169755 2.174292 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -165.5763348 -0.165576E+03 0.653E-02 0.18 0.0 T 2 -165.5762676 0.671312E-04 0.572E-02 0.16 1.0 T 3 -165.5762901 -0.224278E-04 0.373E-02 0.19 1.0 T 4 -165.5762279 0.621284E-04 0.415E-02 0.16 1.0 T 5 -165.5763689 -0.140980E-03 0.662E-03 0.17 1.5 T 6 -165.5763697 -0.792565E-06 0.482E-03 0.17 2.1 T 7 -165.5763699 -0.178026E-06 0.138E-03 0.17 7.5 T 8 -165.5763699 -0.158664E-07 0.741E-04 0.17 13.8 T 9 -165.5763699 -0.508265E-09 0.680E-04 0.17 15.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.031 sec * total energy : -163.7055712 Eh change -0.2240983E-03 Eh gradient norm : 0.0084957 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0673499 α lambda -0.1485879E-03 maximum displ.: 0.0284629 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -165.5769656 -0.165577E+03 0.185E-02 0.17 0.0 T 2 -165.5769451 0.205156E-04 0.323E-02 0.18 1.0 T 3 -165.5769732 -0.281305E-04 0.737E-03 0.17 1.4 T 4 -165.5769714 0.183039E-05 0.585E-03 0.17 1.8 T 5 -165.5769730 -0.159452E-05 0.278E-03 0.17 3.7 T 6 -165.5769734 -0.366848E-06 0.142E-03 0.17 7.2 T 7 -165.5769735 -0.965651E-07 0.529E-04 0.17 19.4 T 8 -165.5769735 -0.142058E-07 0.282E-04 0.17 36.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.031 sec * total energy : -163.7056872 Eh change -0.1160062E-03 Eh gradient norm : 0.0044707 Eh/α predicted -0.7463121E-04 ( -35.67%) displ. norm : 0.1574821 α lambda -0.1820837E-03 maximum displ.: 0.0726054 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -165.5774969 -0.165577E+03 0.418E-02 0.17 0.0 T 2 -165.5773915 0.105386E-03 0.826E-02 0.19 1.0 T 3 -165.5775323 -0.140743E-03 0.126E-02 0.17 1.0 T 4 -165.5775237 0.852266E-05 0.114E-02 0.17 1.0 T 5 -165.5775318 -0.811312E-05 0.545E-03 0.17 1.9 T 6 -165.5775330 -0.117428E-05 0.188E-03 0.17 5.4 T 7 -165.5775331 -0.636816E-07 0.902E-04 0.17 11.4 T 8 -165.5775331 -0.969595E-08 0.432E-04 0.17 23.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.031 sec * total energy : -163.7058042 Eh change -0.1170489E-03 Eh gradient norm : 0.0031103 Eh/α predicted -0.9330051E-04 ( -20.29%) displ. norm : 0.1321161 α lambda -0.7527583E-04 maximum displ.: 0.0669012 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -165.5774613 -0.165577E+03 0.269E-02 0.17 0.0 T 2 -165.5774208 0.405191E-04 0.490E-02 0.18 1.0 T 3 -165.5774735 -0.527065E-04 0.908E-03 0.17 1.1 T 4 -165.5774728 0.707407E-06 0.799E-03 0.17 1.3 T 5 -165.5774735 -0.691591E-06 0.315E-03 0.17 3.3 T 6 -165.5774737 -0.233864E-06 0.123E-03 0.17 8.4 T 7 -165.5774737 -0.351724E-07 0.548E-04 0.17 18.7 T 8 -165.5774737 -0.675797E-08 0.318E-04 0.17 32.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.031 sec * total energy : -163.7058660 Eh change -0.6177478E-04 Eh gradient norm : 0.0043529 Eh/α predicted -0.3829778E-04 ( -38.00%) displ. norm : 0.2424551 α lambda -0.1279518E-03 maximum displ.: 0.1240761 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -165.5770905 -0.165577E+03 0.423E-02 0.17 0.0 T 2 -165.5770260 0.644334E-04 0.714E-02 0.19 1.0 T 3 -165.5771127 -0.866576E-04 0.160E-02 0.18 1.0 T 4 -165.5771115 0.119434E-05 0.138E-02 0.18 1.0 T 5 -165.5771130 -0.155230E-05 0.388E-03 0.18 2.6 T 6 -165.5771133 -0.246861E-06 0.149E-03 0.18 6.9 T 7 -165.5771133 -0.116998E-07 0.610E-04 0.18 16.8 T 8 -165.5771133 0.312639E-10 0.464E-04 0.18 22.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.031 sec * total energy : -163.7059707 Eh change -0.1046847E-03 Eh gradient norm : 0.0047702 Eh/α predicted -0.6773729E-04 ( -35.29%) displ. norm : 0.3322568 α lambda -0.1545075E-03 maximum displ.: 0.1746870 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -165.5764437 -0.165576E+03 0.533E-02 0.18 0.0 T 2 -165.5763822 0.614281E-04 0.799E-02 0.21 1.0 T 3 -165.5764703 -0.881175E-04 0.222E-02 0.19 1.0 T 4 -165.5764699 0.467197E-06 0.190E-02 0.19 1.0 T 5 -165.5764713 -0.146688E-05 0.503E-03 0.19 2.0 T 6 -165.5764719 -0.510487E-06 0.215E-03 0.19 4.8 T 7 -165.5764720 -0.143891E-06 0.910E-04 0.19 11.3 T 8 -165.5764720 -0.626952E-08 0.803E-04 0.19 12.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.031 sec * total energy : -163.7060946 Eh change -0.1239330E-03 Eh gradient norm : 0.0042003 Eh/α predicted -0.8579215E-04 ( -30.78%) displ. norm : 0.3512785 α lambda -0.1459348E-03 maximum displ.: 0.1906423 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -165.5761628 -0.165576E+03 0.502E-02 0.20 0.0 T 2 -165.5761396 0.231801E-04 0.641E-02 0.21 1.0 T 3 -165.5761785 -0.389514E-04 0.241E-02 0.20 1.0 T 4 -165.5761788 -0.293353E-06 0.202E-02 0.20 1.0 T 5 -165.5761803 -0.141848E-05 0.471E-03 0.21 2.2 T 6 -165.5761806 -0.370954E-06 0.231E-03 0.20 4.4 T 7 -165.5761808 -0.148020E-06 0.103E-03 0.21 9.9 T 8 -165.5761808 -0.640921E-08 0.786E-04 0.21 13.1 T 9 -165.5761808 0.215243E-08 0.628E-04 0.21 16.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.030 sec * total energy : -163.7062148 Eh change -0.1201740E-03 Eh gradient norm : 0.0037529 Eh/α predicted -0.8197419E-04 ( -31.79%) displ. norm : 0.3499243 α lambda -0.1473113E-03 maximum displ.: 0.1978702 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -165.5765173 -0.165577E+03 0.509E-02 0.21 0.0 T 2 -165.5765007 0.166793E-04 0.610E-02 0.23 1.0 T 3 -165.5765341 -0.333902E-04 0.235E-02 0.22 1.0 T 4 -165.5765338 0.206901E-06 0.209E-02 0.22 1.0 T 5 -165.5765357 -0.182079E-05 0.480E-03 0.22 2.1 T 6 -165.5765360 -0.339195E-06 0.205E-03 0.22 5.0 T 7 -165.5765362 -0.228049E-06 0.104E-03 0.22 9.8 T 8 -165.5765362 -0.766417E-08 0.707E-04 0.22 14.5 T 9 -165.5765362 0.703457E-08 0.582E-04 0.22 17.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.031 sec * total energy : -163.7063391 Eh change -0.1243325E-03 Eh gradient norm : 0.0042870 Eh/α predicted -0.8269400E-04 ( -33.49%) displ. norm : 0.3732209 α lambda -0.1652349E-03 maximum displ.: 0.2173330 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -165.5772340 -0.165577E+03 0.507E-02 0.23 0.0 T 2 -165.5772225 0.115203E-04 0.548E-02 0.24 1.0 T 3 -165.5772485 -0.260211E-04 0.252E-02 0.23 1.0 T 4 -165.5772487 -0.136644E-06 0.223E-02 0.23 1.0 T 5 -165.5772507 -0.200547E-05 0.536E-03 0.23 1.9 T 6 -165.5772510 -0.343698E-06 0.219E-03 0.23 4.7 T 7 -165.5772512 -0.150389E-06 0.102E-03 0.23 10.1 T 8 -165.5772512 0.286627E-08 0.615E-04 0.23 16.7 T 9 -165.5772512 -0.267570E-08 0.509E-04 0.23 20.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -163.7064802 Eh change -0.1410636E-03 Eh gradient norm : 0.0049276 Eh/α predicted -0.9412719E-04 ( -33.27%) displ. norm : 0.4144152 α lambda -0.1878106E-03 maximum displ.: 0.2458694 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -165.5775753 -0.165578E+03 0.600E-02 0.23 0.0 T 2 -165.5775458 0.295325E-04 0.724E-02 0.25 1.0 T 3 -165.5776046 -0.588432E-04 0.277E-02 0.24 1.0 T 4 -165.5776027 0.193904E-05 0.245E-02 0.24 1.0 T 5 -165.5776061 -0.342403E-05 0.718E-03 0.24 1.4 T 6 -165.5776068 -0.718073E-06 0.313E-03 0.24 3.3 T 7 -165.5776070 -0.134662E-06 0.101E-03 0.24 10.1 T 8 -165.5776070 -0.129128E-08 0.740E-04 0.24 13.9 T 9 -165.5776070 -0.288051E-08 0.496E-04 0.24 20.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.031 sec * total energy : -163.7066431 Eh change -0.1629126E-03 Eh gradient norm : 0.0054424 Eh/α predicted -0.1100404E-03 ( -32.45%) displ. norm : 0.4569021 α lambda -0.2168827E-03 maximum displ.: 0.2742938 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -165.5778731 -0.165578E+03 0.636E-02 0.24 0.0 T 2 -165.5778309 0.422650E-04 0.777E-02 0.26 1.0 T 3 -165.5779085 -0.776777E-04 0.309E-02 0.25 1.0 T 4 -165.5779043 0.425504E-05 0.259E-02 0.25 1.0 T 5 -165.5779104 -0.608179E-05 0.863E-03 0.25 1.2 T 6 -165.5779113 -0.902367E-06 0.345E-03 0.25 3.0 T 7 -165.5779114 -0.848496E-07 0.113E-03 0.25 9.1 T 8 -165.5779114 -0.446721E-08 0.800E-04 0.25 12.8 T 9 -165.5779114 -0.227320E-08 0.447E-04 0.25 23.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -163.7068335 Eh change -0.1904186E-03 Eh gradient norm : 0.0048950 Eh/α predicted -0.1310863E-03 ( -31.16%) displ. norm : 0.5114202 α lambda -0.2460521E-03 maximum displ.: 0.3081594 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -165.5774667 -0.165577E+03 0.728E-02 0.25 0.0 T 2 -165.5773989 0.678640E-04 0.928E-02 0.27 1.0 T 3 -165.5775165 -0.117609E-03 0.342E-02 0.26 1.0 T 4 -165.5775081 0.834274E-05 0.298E-02 0.25 1.0 T 5 -165.5775185 -0.103674E-04 0.971E-03 0.26 1.1 T 6 -165.5775196 -0.109008E-05 0.374E-03 0.26 2.7 T 7 -165.5775197 -0.939141E-07 0.118E-03 0.26 8.7 T 8 -165.5775197 -0.499969E-08 0.877E-04 0.26 11.7 T 9 -165.5775197 -0.218583E-08 0.444E-04 0.26 23.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -163.7070516 Eh change -0.2180885E-03 Eh gradient norm : 0.0042472 Eh/α predicted -0.1552070E-03 ( -28.83%) displ. norm : 0.5504427 α lambda -0.2684792E-03 maximum displ.: 0.3349020 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -165.5774279 -0.165577E+03 0.761E-02 0.25 0.0 T 2 -165.5773463 0.815749E-04 0.968E-02 0.27 1.0 T 3 -165.5774750 -0.128695E-03 0.368E-02 0.26 1.0 T 4 -165.5774656 0.942299E-05 0.320E-02 0.25 1.0 T 5 -165.5774783 -0.127255E-04 0.101E-02 0.26 1.0 T 6 -165.5774792 -0.918846E-06 0.336E-03 0.26 3.1 T 7 -165.5774793 -0.861215E-07 0.126E-03 0.26 8.1 T 8 -165.5774793 -0.623857E-08 0.903E-04 0.26 11.4 T 9 -165.5774793 -0.222317E-08 0.408E-04 0.26 25.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -163.7072868 Eh change -0.2351606E-03 Eh gradient norm : 0.0045757 Eh/α predicted -0.1749171E-03 ( -25.62%) displ. norm : 0.5790333 α lambda -0.2679118E-03 maximum displ.: 0.3580529 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -165.5766509 -0.165577E+03 0.756E-02 0.25 0.0 T 2 -165.5765939 0.569828E-04 0.861E-02 0.27 1.0 T 3 -165.5766787 -0.847892E-04 0.396E-02 0.26 1.0 T 4 -165.5766756 0.315254E-05 0.347E-02 0.26 1.0 T 5 -165.5766853 -0.975730E-05 0.878E-03 0.26 1.2 T 6 -165.5766859 -0.593436E-06 0.277E-03 0.26 3.7 T 7 -165.5766860 -0.659061E-07 0.116E-03 0.26 8.8 T 8 -165.5766860 -0.403207E-08 0.892E-04 0.26 11.5 T 9 -165.5766860 -0.431021E-08 0.369E-04 0.26 27.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -163.7075198 Eh change -0.2330282E-03 Eh gradient norm : 0.0045952 Eh/α predicted -0.1788728E-03 ( -23.24%) displ. norm : 0.5800404 α lambda -0.2611905E-03 maximum displ.: 0.3650530 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -165.5773984 -0.165577E+03 0.744E-02 0.26 0.0 T 2 -165.5773551 0.433261E-04 0.828E-02 0.26 1.0 T 3 -165.5774121 -0.570108E-04 0.392E-02 0.26 1.0 T 4 -165.5774131 -0.101341E-05 0.332E-02 0.26 1.0 T 5 -165.5774197 -0.661361E-05 0.763E-03 0.26 1.3 T 6 -165.5774201 -0.336845E-06 0.191E-03 0.26 5.4 T 7 -165.5774201 -0.280933E-07 0.116E-03 0.26 8.8 T 8 -165.5774201 -0.742315E-08 0.796E-04 0.26 12.9 T 9 -165.5774201 -0.408065E-08 0.295E-04 0.26 34.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -163.7077421 Eh change -0.2222854E-03 Eh gradient norm : 0.0054140 Eh/α predicted -0.1745394E-03 ( -21.48%) displ. norm : 0.5918357 α lambda -0.2452863E-03 maximum displ.: 0.3807332 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -165.5768474 -0.165577E+03 0.695E-02 0.26 0.0 T 2 -165.5768399 0.749403E-05 0.588E-02 0.26 1.0 T 3 -165.5768492 -0.926558E-05 0.400E-02 0.26 1.0 T 4 -165.5768495 -0.288058E-06 0.310E-02 0.26 1.0 T 5 -165.5768571 -0.764921E-05 0.508E-03 0.26 2.0 T 6 -165.5768573 -0.201280E-06 0.179E-03 0.26 5.7 T 7 -165.5768573 -0.127083E-07 0.878E-04 0.26 11.7 T 8 -165.5768573 -0.528277E-08 0.654E-04 0.26 15.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -163.7079515 Eh change -0.2094340E-03 Eh gradient norm : 0.0042413 Eh/α predicted -0.1656088E-03 ( -20.93%) displ. norm : 0.5530168 α lambda -0.2225186E-03 maximum displ.: 0.3644502 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -165.5778646 -0.165578E+03 0.643E-02 0.27 0.0 T 2 -165.5778541 0.104883E-04 0.533E-02 0.26 1.0 T 3 -165.5778674 -0.132420E-04 0.357E-02 0.27 1.0 T 4 -165.5778730 -0.567377E-05 0.205E-02 0.26 1.0 T 5 -165.5778764 -0.336078E-05 0.183E-03 0.26 5.6 T 6 -165.5778765 -0.852665E-07 0.141E-03 0.26 7.3 T 7 -165.5778765 -0.577448E-07 0.888E-04 0.26 11.6 T 8 -165.5778765 -0.546640E-08 0.430E-04 0.26 23.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -163.7081457 Eh change -0.1941336E-03 Eh gradient norm : 0.0036032 Eh/α predicted -0.1452881E-03 ( -25.16%) displ. norm : 0.5545609 α lambda -0.2181115E-03 maximum displ.: 0.3725616 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -165.5784396 -0.165578E+03 0.625E-02 0.27 0.0 T 2 -165.5784285 0.111360E-04 0.463E-02 0.26 1.0 T 3 -165.5784322 -0.376553E-05 0.346E-02 0.27 1.0 T 4 -165.5784450 -0.128039E-04 0.287E-02 0.26 1.0 T 5 -165.5784529 -0.784788E-05 0.230E-03 0.27 4.5 T 6 -165.5784531 -0.238571E-06 0.164E-03 0.27 6.3 T 7 -165.5784532 -0.637538E-07 0.102E-03 0.27 10.1 T 8 -165.5784532 -0.434397E-08 0.577E-04 0.27 17.8 T 9 -165.5784532 -0.467821E-08 0.261E-04 0.27 39.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.030 sec * total energy : -163.7083404 Eh change -0.1947691E-03 Eh gradient norm : 0.0035129 Eh/α predicted -0.1426004E-03 ( -26.78%) displ. norm : 0.5614424 α lambda -0.2308535E-03 maximum displ.: 0.3833885 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -165.5792396 -0.165579E+03 0.617E-02 0.27 0.0 T 2 -165.5792290 0.105928E-04 0.447E-02 0.27 1.0 T 3 -165.5792257 0.329991E-05 0.377E-02 0.28 1.0 T 4 -165.5792437 -0.179371E-04 0.344E-02 0.27 1.0 T 5 -165.5792515 -0.786172E-05 0.254E-03 0.27 4.0 T 6 -165.5792518 -0.289997E-06 0.176E-03 0.27 5.8 T 7 -165.5792519 -0.705485E-07 0.985E-04 0.27 10.4 T 8 -165.5792519 -0.818798E-08 0.585E-04 0.27 17.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -163.7085474 Eh change -0.2069892E-03 Eh gradient norm : 0.0040836 Eh/α predicted -0.1518140E-03 ( -26.66%) displ. norm : 0.5994085 α lambda -0.2475286E-03 maximum displ.: 0.4124003 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -165.5796244 -0.165580E+03 0.656E-02 0.27 0.0 T 2 -165.5796207 0.372306E-05 0.467E-02 0.27 1.0 T 3 -165.5796199 0.747014E-06 0.351E-02 0.28 1.0 T 4 -165.5796245 -0.461521E-05 0.188E-02 0.27 1.0 T 5 -165.5796322 -0.769562E-05 0.293E-03 0.27 3.5 T 6 -165.5796323 -0.104348E-06 0.168E-03 0.27 6.1 T 7 -165.5796323 -0.136643E-07 0.878E-04 0.27 11.7 T 8 -165.5796323 -0.803490E-08 0.552E-04 0.27 18.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.031 sec * total energy : -163.7087673 Eh change -0.2198921E-03 Eh gradient norm : 0.0045341 Eh/α predicted -0.1682349E-03 ( -23.49%) displ. norm : 0.6211074 α lambda -0.2486059E-03 maximum displ.: 0.4305887 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -165.5795691 -0.165580E+03 0.661E-02 0.28 0.0 T 2 -165.5795681 0.103599E-05 0.484E-02 0.28 1.0 T 3 -165.5795693 -0.123014E-05 0.389E-02 0.28 1.0 T 4 -165.5795730 -0.376280E-05 0.189E-02 0.28 1.0 T 5 -165.5795752 -0.215052E-05 0.228E-03 0.28 4.5 T 6 -165.5795752 -0.364016E-07 0.163E-03 0.28 6.3 T 7 -165.5795753 -0.196866E-07 0.756E-04 0.28 13.6 T 8 -165.5795753 -0.385103E-08 0.508E-04 0.28 20.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.030 sec * total energy : -163.7089832 Eh change -0.2158609E-03 Eh gradient norm : 0.0042367 Eh/α predicted -0.1722600E-03 ( -20.20%) displ. norm : 0.6174365 α lambda -0.2250418E-03 maximum displ.: 0.4311520 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -165.5801869 -0.165580E+03 0.671E-02 0.27 0.0 T 2 -165.5801801 0.682291E-05 0.559E-02 0.28 1.0 T 3 -165.5801884 -0.831935E-05 0.414E-02 0.27 1.0 T 4 -165.5801912 -0.273848E-05 0.252E-02 0.28 1.0 T 5 -165.5801961 -0.497962E-05 0.354E-03 0.28 2.9 T 6 -165.5801963 -0.172990E-06 0.206E-03 0.28 5.0 T 7 -165.5801963 -0.199185E-07 0.119E-03 0.28 8.6 T 8 -165.5801963 -0.981194E-08 0.567E-04 0.28 18.1 T 9 -165.5801964 -0.311402E-08 0.240E-04 0.28 42.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -163.7091754 Eh change -0.1922116E-03 Eh gradient norm : 0.0035094 Eh/α predicted -0.1554203E-03 ( -19.14%) displ. norm : 0.5977565 α lambda -0.1900641E-03 maximum displ.: 0.4213769 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -165.5792302 -0.165579E+03 0.661E-02 0.27 0.0 T 2 -165.5792019 0.282683E-04 0.657E-02 0.28 1.0 T 3 -165.5792412 -0.393096E-04 0.400E-02 0.27 1.0 T 4 -165.5792398 0.144242E-05 0.279E-02 0.27 1.0 T 5 -165.5792499 -0.101319E-04 0.564E-03 0.28 1.8 T 6 -165.5792503 -0.413291E-06 0.215E-03 0.28 4.8 T 7 -165.5792503 -0.144668E-07 0.117E-03 0.28 8.8 T 8 -165.5792503 -0.129136E-07 0.594E-04 0.28 17.3 T 9 -165.5792503 -0.160102E-08 0.252E-04 0.28 40.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.031 sec * total energy : -163.7093367 Eh change -0.1613408E-03 Eh gradient norm : 0.0031172 Eh/α predicted -0.1289916E-03 ( -20.05%) displ. norm : 0.5701417 α lambda -0.1670854E-03 maximum displ.: 0.4054692 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -165.5816076 -0.165582E+03 0.613E-02 0.27 0.0 T 2 -165.5815933 0.142783E-04 0.564E-02 0.28 1.0 T 3 -165.5816107 -0.173214E-04 0.377E-02 0.27 1.0 T 4 -165.5816131 -0.240422E-05 0.243E-02 0.27 1.0 T 5 -165.5816187 -0.562084E-05 0.484E-03 0.27 2.1 T 6 -165.5816189 -0.230665E-06 0.188E-03 0.27 5.5 T 7 -165.5816189 -0.766738E-08 0.110E-03 0.27 9.3 T 8 -165.5816189 -0.112289E-07 0.576E-04 0.27 17.8 T 9 -165.5816189 -0.141159E-08 0.220E-04 0.27 46.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -163.7094740 Eh change -0.1373120E-03 Eh gradient norm : 0.0030123 Eh/α predicted -0.1107012E-03 ( -19.38%) displ. norm : 0.5888946 α lambda -0.1466383E-03 maximum displ.: 0.4228802 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -165.5785656 -0.165579E+03 0.675E-02 0.27 0.0 T 2 -165.5785243 0.412823E-04 0.724E-02 0.28 1.0 T 3 -165.5785787 -0.544382E-04 0.396E-02 0.27 1.0 T 4 -165.5785783 0.459870E-06 0.304E-02 0.27 1.0 T 5 -165.5785876 -0.933890E-05 0.630E-03 0.27 1.6 T 6 -165.5785880 -0.407956E-06 0.205E-03 0.27 5.0 T 7 -165.5785880 -0.173375E-07 0.119E-03 0.27 8.6 T 8 -165.5785881 -0.135458E-07 0.648E-04 0.27 15.8 T 9 -165.5785881 -0.637357E-09 0.290E-04 0.27 35.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -163.7095888 Eh change -0.1147310E-03 Eh gradient norm : 0.0036968 Eh/α predicted -0.9874869E-04 ( -13.93%) displ. norm : 0.5741472 α lambda -0.1345935E-03 maximum displ.: 0.4186513 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -165.5810235 -0.165581E+03 0.614E-02 0.27 0.0 T 2 -165.5810155 0.795534E-05 0.565E-02 0.27 1.0 T 3 -165.5810245 -0.894692E-05 0.362E-02 0.27 1.0 T 4 -165.5810245 0.257266E-07 0.249E-02 0.27 1.0 T 5 -165.5810300 -0.551110E-05 0.431E-03 0.27 2.4 T 6 -165.5810301 -0.129604E-06 0.150E-03 0.27 6.8 T 7 -165.5810301 -0.353373E-08 0.901E-04 0.27 11.4 T 8 -165.5810301 -0.112072E-07 0.563E-04 0.27 18.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.031 sec * total energy : -163.7096931 Eh change -0.1043244E-03 Eh gradient norm : 0.0035215 Eh/α predicted -0.8948336E-04 ( -14.23%) displ. norm : 0.5586629 α lambda -0.1052490E-03 maximum displ.: 0.4133772 α in ANC's #1, #2, #3, ... * RMSD in coord.: 1.1538432 α energy gain -0.4346009E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0092100221550521E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010241 0.010286 0.010405 0.010585 0.010739 0.010969 0.011089 0.011363 0.011543 0.011710 0.011850 Highest eigenvalues 2.099748 2.141694 2.142659 2.155304 2.166053 2.172251 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -165.5804524 -0.165580E+03 0.598E-02 0.27 0.0 T 2 -165.5804502 0.219772E-05 0.463E-02 0.27 1.0 T 3 -165.5804530 -0.283155E-05 0.345E-02 0.27 1.0 T 4 -165.5804548 -0.181181E-05 0.183E-02 0.27 1.0 T 5 -165.5804578 -0.300593E-05 0.182E-03 0.27 5.7 T 6 -165.5804579 -0.455401E-07 0.151E-03 0.27 6.8 T 7 -165.5804579 -0.212087E-07 0.904E-04 0.27 11.3 T 8 -165.5804579 -0.349138E-08 0.427E-04 0.27 24.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -163.7097748 Eh change -0.8168969E-04 Eh gradient norm : 0.0032437 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0421334 α lambda -0.3028940E-04 maximum displ.: 0.0183354 α in ANC's #1, #8, #11, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -165.5818925 -0.165582E+03 0.106E-02 0.28 0.0 T 2 -165.5818866 0.594804E-05 0.115E-02 0.27 1.0 T 3 -165.5818949 -0.830900E-05 0.825E-03 0.28 1.2 T 4 -165.5818950 -0.116908E-06 0.465E-03 0.28 2.2 T 5 -165.5818960 -0.974284E-06 0.180E-03 0.28 5.7 T 6 -165.5818960 -0.198206E-07 0.843E-04 0.28 12.2 T 7 -165.5818960 -0.101437E-07 0.325E-04 0.28 31.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -163.7098063 Eh change -0.3148396E-04 Eh gradient norm : 0.0017017 Eh/α predicted -0.1949685E-04 ( -38.07%) displ. norm : 0.1804394 α lambda -0.6782301E-04 maximum displ.: 0.0840721 α in ANC's #1, #8, #11, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -165.5844382 -0.165584E+03 0.389E-02 0.29 0.0 T 2 -165.5843629 0.752785E-04 0.550E-02 0.27 1.0 T 3 -165.5844773 -0.114430E-03 0.223E-02 0.28 1.0 T 4 -165.5844637 0.136813E-04 0.163E-02 0.29 1.0 T 5 -165.5844790 -0.153039E-04 0.661E-03 0.28 1.6 T 6 -165.5844794 -0.438158E-06 0.256E-03 0.28 4.0 T 7 -165.5844795 -0.612621E-07 0.985E-04 0.28 10.4 T 8 -165.5844795 -0.124492E-07 0.482E-04 0.28 21.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -163.7098560 Eh change -0.4972416E-04 Eh gradient norm : 0.0032504 Eh/α predicted -0.3440254E-04 ( -30.81%) displ. norm : 0.0585123 α lambda -0.2640702E-04 maximum displ.: 0.0317992 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -165.5837567 -0.165584E+03 0.111E-02 0.28 0.0 T 2 -165.5837566 0.171790E-06 0.122E-02 0.28 1.0 T 3 -165.5837573 -0.698848E-06 0.435E-03 0.28 2.4 T 4 -165.5837570 0.205492E-06 0.362E-03 0.28 2.8 T 5 -165.5837573 -0.227817E-06 0.871E-04 0.28 11.8 T 6 -165.5837573 -0.983087E-08 0.388E-04 0.28 26.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.031 sec * total energy : -163.7098784 Eh change -0.2244650E-04 Eh gradient norm : 0.0026552 Eh/α predicted -0.1324939E-04 ( -40.97%) displ. norm : 0.1894237 α lambda -0.7464522E-04 maximum displ.: 0.1022225 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -165.5813294 -0.165581E+03 0.269E-02 0.29 0.0 T 2 -165.5813274 0.203154E-05 0.241E-02 0.29 1.0 T 3 -165.5813306 -0.323531E-05 0.143E-02 0.29 1.0 T 4 -165.5813299 0.778676E-06 0.101E-02 0.29 1.0 T 5 -165.5813319 -0.206883E-05 0.209E-03 0.29 4.9 T 6 -165.5813320 -0.497487E-07 0.759E-04 0.29 13.5 T 7 -165.5813320 -0.680609E-08 0.409E-04 0.29 25.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7099299 Eh change -0.5146629E-04 Eh gradient norm : 0.0018846 Eh/α predicted -0.3866211E-04 ( -24.88%) displ. norm : 0.2490675 α lambda -0.3727559E-04 maximum displ.: 0.1412230 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -165.5799621 -0.165580E+03 0.344E-02 0.29 0.0 T 2 -165.5799542 0.790071E-05 0.354E-02 0.29 1.0 T 3 -165.5799650 -0.107817E-04 0.191E-02 0.29 1.0 T 4 -165.5799646 0.374063E-06 0.154E-02 0.29 1.0 T 5 -165.5799672 -0.258253E-05 0.303E-03 0.29 3.4 T 6 -165.5799673 -0.100391E-06 0.111E-03 0.29 9.2 T 7 -165.5799673 -0.115959E-07 0.546E-04 0.29 18.8 T 8 -165.5799673 -0.345295E-09 0.363E-04 0.29 28.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.031 sec * total energy : -163.7099683 Eh change -0.3838029E-04 Eh gradient norm : 0.0027656 Eh/α predicted -0.1915369E-04 ( -50.09%) displ. norm : 0.1228570 α lambda -0.3318005E-04 maximum displ.: 0.0735433 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -165.5805473 -0.165581E+03 0.157E-02 0.29 0.0 T 2 -165.5805448 0.249829E-05 0.161E-02 0.29 1.0 T 3 -165.5805478 -0.298649E-05 0.101E-02 0.29 1.0 T 4 -165.5805477 0.810523E-07 0.693E-03 0.29 1.5 T 5 -165.5805485 -0.846049E-06 0.139E-03 0.29 7.4 T 6 -165.5805486 -0.183871E-07 0.523E-04 0.29 19.6 T 7 -165.5805486 -0.235789E-08 0.229E-04 0.29 44.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7099980 Eh change -0.2968492E-04 Eh gradient norm : 0.0020671 Eh/α predicted -0.1684065E-04 ( -43.27%) displ. norm : 0.2345894 α lambda -0.6667430E-04 maximum displ.: 0.1417489 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -165.5821222 -0.165582E+03 0.312E-02 0.29 0.0 T 2 -165.5821130 0.916037E-05 0.343E-02 0.29 1.0 T 3 -165.5821256 -0.125757E-04 0.179E-02 0.29 1.0 T 4 -165.5821243 0.129273E-05 0.138E-02 0.29 1.0 T 5 -165.5821272 -0.284991E-05 0.282E-03 0.29 3.6 T 6 -165.5821272 -0.666819E-07 0.996E-04 0.29 10.3 T 7 -165.5821273 -0.858353E-08 0.431E-04 0.29 23.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.7100508 Eh change -0.5280299E-04 Eh gradient norm : 0.0013767 Eh/α predicted -0.3517353E-04 ( -33.39%) displ. norm : 0.4130251 α lambda -0.5407583E-04 maximum displ.: 0.2532059 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -165.5827564 -0.165583E+03 0.502E-02 0.28 0.0 T 2 -165.5827489 0.752201E-05 0.428E-02 0.29 1.0 T 3 -165.5827547 -0.583474E-05 0.340E-02 0.28 1.0 T 4 -165.5827583 -0.351931E-05 0.185E-02 0.28 1.0 T 5 -165.5827626 -0.430907E-05 0.309E-03 0.29 3.3 T 6 -165.5827627 -0.110386E-06 0.148E-03 0.29 6.9 T 7 -165.5827627 -0.130692E-07 0.704E-04 0.29 14.6 T 8 -165.5827627 -0.481748E-08 0.396E-04 0.29 25.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -163.7101066 Eh change -0.5584377E-04 Eh gradient norm : 0.0027202 Eh/α predicted -0.2909225E-04 ( -47.90%) displ. norm : 0.1496495 α lambda -0.2995221E-04 maximum displ.: 0.0960555 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -165.5829872 -0.165583E+03 0.177E-02 0.29 0.0 T 2 -165.5829871 0.690808E-07 0.121E-02 0.29 1.0 T 3 -165.5829864 0.692314E-06 0.108E-02 0.29 1.0 T 4 -165.5829871 -0.644272E-06 0.640E-03 0.29 1.6 T 5 -165.5829877 -0.637553E-06 0.841E-04 0.29 12.2 T 6 -165.5829877 -0.166789E-07 0.392E-04 0.29 26.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.031 sec * total energy : -163.7101336 Eh change -0.2701870E-04 Eh gradient norm : 0.0022463 Eh/α predicted -0.1531596E-04 ( -43.31%) displ. norm : 0.2007989 α lambda -0.4940743E-04 maximum displ.: 0.1302011 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -165.5828390 -0.165583E+03 0.240E-02 0.29 0.0 T 2 -165.5828347 0.434468E-05 0.188E-02 0.28 1.0 T 3 -165.5828302 0.445236E-05 0.232E-02 0.29 1.0 T 4 -165.5828375 -0.720888E-05 0.891E-03 0.29 1.2 T 5 -165.5828417 -0.423875E-05 0.240E-03 0.29 4.3 T 6 -165.5828417 -0.499423E-07 0.831E-04 0.29 12.3 T 7 -165.5828417 -0.185716E-08 0.615E-04 0.29 16.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -163.7101759 Eh change -0.4227186E-04 Eh gradient norm : 0.0012061 Eh/α predicted -0.2570046E-04 ( -39.20%) displ. norm : 0.3772295 α lambda -0.5056230E-04 maximum displ.: 0.2471050 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -165.5816615 -0.165582E+03 0.457E-02 0.29 0.0 T 2 -165.5816501 0.114024E-04 0.348E-02 0.29 1.0 T 3 -165.5816307 0.194088E-04 0.430E-02 0.29 1.0 T 4 -165.5816606 -0.299429E-04 0.164E-02 0.29 1.0 T 5 -165.5816688 -0.814820E-05 0.410E-03 0.29 2.5 T 6 -165.5816690 -0.224536E-06 0.136E-03 0.29 7.6 T 7 -165.5816690 -0.455634E-08 0.106E-03 0.29 9.7 T 8 -165.5816690 -0.827762E-08 0.509E-04 0.29 20.2 T 9 -165.5816690 -0.284473E-08 0.266E-04 0.29 38.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -163.7102272 Eh change -0.5129148E-04 Eh gradient norm : 0.0020788 Eh/α predicted -0.2688045E-04 ( -47.59%) displ. norm : 0.1092193 α lambda -0.1721007E-04 maximum displ.: 0.0764868 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -165.5818519 -0.165582E+03 0.130E-02 0.29 0.0 T 2 -165.5818516 0.285815E-06 0.971E-03 0.29 1.1 T 3 -165.5818515 0.173041E-06 0.103E-02 0.29 1.0 T 4 -165.5818521 -0.607742E-06 0.488E-03 0.29 2.1 T 5 -165.5818524 -0.363609E-06 0.655E-04 0.29 15.7 T 6 -165.5818524 -0.114206E-07 0.454E-04 0.29 22.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.7102425 Eh change -0.1531739E-04 Eh gradient norm : 0.0018682 Eh/α predicted -0.8709231E-05 ( -43.14%) displ. norm : 0.1369240 α lambda -0.1963126E-04 maximum displ.: 0.0992409 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -165.5824420 -0.165582E+03 0.181E-02 0.29 0.0 T 2 -165.5824355 0.650260E-05 0.211E-02 0.29 1.0 T 3 -165.5824455 -0.100362E-04 0.119E-02 0.29 1.0 T 4 -165.5824432 0.235711E-05 0.706E-03 0.29 1.5 T 5 -165.5824460 -0.286565E-05 0.254E-03 0.29 4.0 T 6 -165.5824463 -0.244449E-06 0.109E-03 0.29 9.4 T 7 -165.5824463 -0.555343E-08 0.365E-04 0.29 28.1 T 8 -165.5824463 -0.136961E-08 0.181E-04 0.29 56.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.031 sec * total energy : -163.7102664 Eh change -0.2387083E-04 Eh gradient norm : 0.0009064 Eh/α predicted -0.9898766E-05 ( -58.53%) displ. norm : 0.1217945 α lambda -0.1501441E-04 maximum displ.: 0.0914430 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -165.5824695 -0.165582E+03 0.166E-02 0.29 0.0 T 2 -165.5824629 0.652278E-05 0.212E-02 0.29 1.0 T 3 -165.5824729 -0.997562E-05 0.981E-03 0.29 1.0 T 4 -165.5824700 0.286564E-05 0.664E-03 0.29 1.5 T 5 -165.5824732 -0.313392E-05 0.245E-03 0.29 4.2 T 6 -165.5824733 -0.993494E-07 0.880E-04 0.29 11.7 T 7 -165.5824733 -0.666327E-08 0.312E-04 0.29 32.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7102849 Eh change -0.1850952E-04 Eh gradient norm : 0.0007356 Eh/α predicted -0.7559073E-05 ( -59.16%) displ. norm : 0.0949303 α lambda -0.1134542E-04 maximum displ.: 0.0728111 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -165.5826393 -0.165583E+03 0.129E-02 0.29 0.0 T 2 -165.5826349 0.438945E-05 0.194E-02 0.30 1.0 T 3 -165.5826414 -0.650226E-05 0.618E-03 0.29 1.7 T 4 -165.5826399 0.150333E-05 0.527E-03 0.29 1.9 T 5 -165.5826415 -0.158527E-05 0.187E-03 0.29 5.5 T 6 -165.5826415 -0.176825E-07 0.602E-04 0.29 17.0 T 7 -165.5826415 -0.747983E-08 0.241E-04 0.29 42.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7102995 Eh change -0.1463856E-04 Eh gradient norm : 0.0010411 Eh/α predicted -0.5700212E-05 ( -61.06%) displ. norm : 0.0933204 α lambda -0.1156461E-04 maximum displ.: 0.0692113 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -165.5826939 -0.165583E+03 0.121E-02 0.29 0.0 T 2 -165.5826925 0.141485E-05 0.154E-02 0.30 1.0 T 3 -165.5826946 -0.215410E-05 0.615E-03 0.30 1.7 T 4 -165.5826944 0.196075E-06 0.474E-03 0.30 2.2 T 5 -165.5826947 -0.304152E-06 0.127E-03 0.30 8.1 T 6 -165.5826948 -0.132314E-07 0.457E-04 0.30 22.4 T 7 -165.5826948 -0.154770E-08 0.204E-04 0.30 50.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.031 sec * total energy : -163.7103148 Eh change -0.1526351E-04 Eh gradient norm : 0.0010235 Eh/α predicted -0.5808884E-05 ( -61.94%) displ. norm : 0.1120185 α lambda -0.1419787E-04 maximum displ.: 0.0800328 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -165.5825399 -0.165583E+03 0.152E-02 0.30 0.0 T 2 -165.5825391 0.824332E-06 0.177E-02 0.30 1.0 T 3 -165.5825405 -0.139600E-05 0.750E-03 0.30 1.4 T 4 -165.5825404 0.107276E-06 0.554E-03 0.30 1.9 T 5 -165.5825407 -0.263044E-06 0.127E-03 0.30 8.1 T 6 -165.5825407 -0.166432E-07 0.652E-04 0.30 15.7 T 7 -165.5825407 -0.191909E-08 0.228E-04 0.30 45.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7103330 Eh change -0.1818338E-04 Eh gradient norm : 0.0009463 Eh/α predicted -0.7139214E-05 ( -60.74%) displ. norm : 0.1410058 α lambda -0.1642770E-04 maximum displ.: 0.0952574 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -165.5824500 -0.165582E+03 0.183E-02 0.30 0.0 T 2 -165.5824499 0.797723E-07 0.164E-02 0.30 1.0 T 3 -165.5824505 -0.655956E-06 0.969E-03 0.30 1.1 T 4 -165.5824503 0.219038E-06 0.703E-03 0.30 1.5 T 5 -165.5824507 -0.398839E-06 0.864E-04 0.30 11.9 T 6 -165.5824507 -0.162148E-07 0.543E-04 0.30 18.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.7103535 Eh change -0.2048621E-04 Eh gradient norm : 0.0008341 Eh/α predicted -0.8288722E-05 ( -59.54%) displ. norm : 0.1505441 α lambda -0.1605514E-04 maximum displ.: 0.1034571 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -165.5823627 -0.165582E+03 0.198E-02 0.30 0.0 T 2 -165.5823623 0.353995E-06 0.161E-02 0.30 1.0 T 3 -165.5823630 -0.692832E-06 0.109E-02 0.30 1.0 T 4 -165.5823627 0.328965E-06 0.124E-02 0.30 1.0 T 5 -165.5823636 -0.894184E-06 0.128E-03 0.30 8.0 T 6 -165.5823636 -0.319124E-07 0.491E-04 0.30 20.9 T 7 -165.5823636 -0.892925E-09 0.290E-04 0.30 35.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -163.7103738 Eh change -0.2031370E-04 Eh gradient norm : 0.0008176 Eh/α predicted -0.8109586E-05 ( -60.08%) displ. norm : 0.1354266 α lambda -0.1375046E-04 maximum displ.: 0.0954171 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -165.5822195 -0.165582E+03 0.181E-02 0.30 0.0 T 2 -165.5822189 0.528430E-06 0.151E-02 0.30 1.0 T 3 -165.5822196 -0.626101E-06 0.114E-02 0.30 1.0 T 4 -165.5822198 -0.265261E-06 0.104E-02 0.30 1.0 T 5 -165.5822203 -0.435321E-06 0.133E-03 0.30 7.7 T 6 -165.5822203 -0.161451E-07 0.615E-04 0.30 16.7 T 7 -165.5822203 -0.889372E-09 0.339E-04 0.30 30.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7103918 Eh change -0.1798813E-04 Eh gradient norm : 0.0007644 Eh/α predicted -0.6936297E-05 ( -61.44%) displ. norm : 0.1203637 α lambda -0.1267353E-04 maximum displ.: 0.0888034 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -165.5822570 -0.165582E+03 0.167E-02 0.30 0.0 T 2 -165.5822557 0.126978E-05 0.167E-02 0.30 1.0 T 3 -165.5822574 -0.173665E-05 0.106E-02 0.30 1.0 T 4 -165.5822576 -0.179133E-06 0.860E-03 0.30 1.2 T 5 -165.5822579 -0.318468E-06 0.161E-03 0.30 6.4 T 6 -165.5822580 -0.258427E-07 0.639E-04 0.30 16.1 T 7 -165.5822580 -0.214908E-08 0.293E-04 0.30 35.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104084 Eh change -0.1659712E-04 Eh gradient norm : 0.0006498 Eh/α predicted -0.6380845E-05 ( -61.55%) displ. norm : 0.1074468 α lambda -0.1172886E-04 maximum displ.: 0.0833729 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -165.5823304 -0.165582E+03 0.152E-02 0.30 0.0 T 2 -165.5823299 0.491403E-06 0.167E-02 0.30 1.0 T 3 -165.5823309 -0.975215E-06 0.819E-03 0.30 1.3 T 4 -165.5823308 0.609713E-07 0.628E-03 0.30 1.6 T 5 -165.5823310 -0.163210E-06 0.107E-03 0.30 9.6 T 6 -165.5823310 -0.142070E-07 0.460E-04 0.30 22.3 T 7 -165.5823310 -0.473847E-09 0.329E-04 0.30 31.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104234 Eh change -0.1501963E-04 Eh gradient norm : 0.0005235 Eh/α predicted -0.5895528E-05 ( -60.75%) displ. norm : 0.0958142 α lambda -0.1023993E-04 maximum displ.: 0.0765142 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -165.5822996 -0.165582E+03 0.130E-02 0.30 0.0 T 2 -165.5822988 0.746806E-06 0.156E-02 0.30 1.0 T 3 -165.5823001 -0.125701E-05 0.673E-03 0.30 1.5 T 4 -165.5823000 0.946697E-07 0.458E-03 0.30 2.2 T 5 -165.5823002 -0.177874E-06 0.104E-03 0.30 9.9 T 6 -165.5823002 -0.153161E-07 0.455E-04 0.30 22.5 T 7 -165.5823002 -0.111973E-08 0.287E-04 0.30 35.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104365 Eh change -0.1314228E-04 Eh gradient norm : 0.0005047 Eh/α predicted -0.5142134E-05 ( -60.87%) displ. norm : 0.0812455 α lambda -0.8362651E-05 maximum displ.: 0.0652459 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -165.5824275 -0.165582E+03 0.101E-02 0.29 0.0 T 2 -165.5824273 0.193681E-06 0.111E-02 0.30 1.0 T 3 -165.5824277 -0.381414E-06 0.540E-03 0.30 1.9 T 4 -165.5824276 0.226304E-07 0.244E-03 0.29 4.2 T 5 -165.5824277 -0.682519E-07 0.613E-04 0.30 16.7 T 6 -165.5824277 -0.483303E-08 0.447E-04 0.30 22.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104476 Eh change -0.1102672E-04 Eh gradient norm : 0.0005160 Eh/α predicted -0.4194976E-05 ( -61.96%) displ. norm : 0.0723562 α lambda -0.7276638E-05 maximum displ.: 0.0576966 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -165.5825244 -0.165583E+03 0.767E-03 0.29 0.0 T 2 -165.5825243 0.130123E-06 0.636E-03 0.30 1.6 T 3 -165.5825243 -0.205002E-07 0.621E-03 0.29 1.7 T 4 -165.5825245 -0.186382E-06 0.285E-03 0.29 3.6 T 5 -165.5825246 -0.840926E-07 0.639E-04 0.30 16.1 T 6 -165.5825246 -0.356027E-08 0.350E-04 0.30 29.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104574 Eh change -0.9880572E-05 Eh gradient norm : 0.0004407 Eh/α predicted -0.3651566E-05 ( -63.04%) displ. norm : 0.0664066 α lambda -0.6468967E-05 maximum displ.: 0.0520489 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -165.5825660 -0.165583E+03 0.702E-03 0.30 0.0 T 2 -165.5825658 0.239742E-06 0.591E-03 0.30 1.7 T 3 -165.5825658 0.306151E-07 0.655E-03 0.30 1.6 T 4 -165.5825659 -0.173665E-06 0.235E-03 0.30 4.4 T 5 -165.5825662 -0.244125E-06 0.490E-04 0.30 21.0 T 6 -165.5825662 -0.394832E-08 0.290E-04 0.30 35.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104663 Eh change -0.8865163E-05 Eh gradient norm : 0.0003644 Eh/α predicted -0.3243933E-05 ( -63.41%) displ. norm : 0.0605228 α lambda -0.5774683E-05 maximum displ.: 0.0480304 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -165.5826657 -0.165583E+03 0.681E-03 0.30 0.0 T 2 -165.5826653 0.424562E-06 0.707E-03 0.30 1.5 T 3 -165.5826658 -0.521432E-06 0.490E-03 0.30 2.1 T 4 -165.5826658 0.476086E-07 0.311E-03 0.30 3.3 T 5 -165.5826660 -0.187952E-06 0.714E-04 0.30 14.4 T 6 -165.5826660 -0.568858E-08 0.274E-04 0.30 37.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.7104743 Eh change -0.7974393E-05 Eh gradient norm : 0.0003167 Eh/α predicted -0.2894159E-05 ( -63.71%) displ. norm : 0.0566257 α lambda -0.5360233E-05 maximum displ.: 0.0449001 α in ANC's #1, #8, #5, ... * RMSD in coord.: 0.3328957 α energy gain -0.7811817E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0093134750177651E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010234 0.010297 0.010401 0.010602 0.010765 0.010984 0.011096 0.011379 0.011499 0.011673 0.011840 Highest eigenvalues 2.099490 2.142617 2.144784 2.157246 2.167577 2.172635 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -165.5826677 -0.165583E+03 0.717E-03 0.30 0.0 T 2 -165.5826672 0.420704E-06 0.774E-03 0.30 1.3 T 3 -165.5826678 -0.553981E-06 0.470E-03 0.30 2.2 T 4 -165.5826678 0.347376E-07 0.333E-03 0.30 3.1 T 5 -165.5826679 -0.132149E-06 0.730E-04 0.30 14.1 T 6 -165.5826679 -0.513256E-08 0.250E-04 0.30 41.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.031 sec * total energy : -163.7104816 Eh change -0.7322382E-05 Eh gradient norm : 0.0003202 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0252791 α lambda -0.1439802E-06 maximum displ.: 0.0233122 α in ANC's #1, #19, #4, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -165.5826957 -0.165583E+03 0.232E-03 0.30 0.0 T 2 -165.5826957 0.184236E-07 0.166E-03 0.30 6.2 T 3 -165.5826957 0.111318E-07 0.184E-03 0.30 5.6 T 4 -165.5826957 -0.535872E-07 0.912E-04 0.30 11.3 T 5 -165.5826958 -0.292673E-07 0.159E-04 0.30 64.6 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.031 sec * total energy : -163.7104861 Eh change -0.4510090E-05 Eh gradient norm : 0.0002790 Eh/α predicted -0.1644957E-05 ( -63.53%) displ. norm : 0.0400296 α lambda -0.4734215E-05 maximum displ.: 0.0333355 α in ANC's #1, #19, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 122 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0646051 Eh -40.5403 kcal/mol total RMSD : 3.5724502 a0 1.8905 Å total power (kW/mol): -1.3903335 (step) -10.7441 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 15.787 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.618 sec ( 3.915%) ANC generation ... 0 min, 0.037 sec ( 0.234%) coordinate transformation ... 0 min, 0.007 sec ( 0.044%) single point calculation ... 0 min, 15.004 sec ( 95.040%) optimization log ... 0 min, 0.038 sec ( 0.243%) hessian update ... 0 min, 0.006 sec ( 0.037%) rational function ... 0 min, 0.027 sec ( 0.173%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -1.86819419582657 0.57652196569127 5.36459027743610 Mo -2.97036047482667 2.11593686963767 5.81821716140003 N -4.52945259098251 1.13921122651159 6.46799180318791 C -4.45869689379955 0.20613220622089 7.56907012576840 C -2.99303063204848 -0.06260945965427 7.90332508122247 N -2.20349905922060 1.16802608348067 7.69319551180199 C -0.79596491817158 0.81333161275149 7.48085414771279 C -0.71104547210540 0.14275488314993 6.10909711745526 C -2.33588561067847 2.04936276989048 8.86588915476217 C -2.17051981020407 3.47630683772649 8.36146647384169 N -2.97000751457991 3.52336435629145 7.16359634555775 H 0.21504756894559 0.44358156963918 5.59357199021179 H -0.68862305280194 -0.95561250249770 6.19773425337225 H -0.20936591713281 1.73442377833571 7.48325501738670 H -0.43693312080445 0.15118160391085 8.27902145599435 H -2.52528154491514 4.19005419427501 9.11338376510250 H -1.11494836542377 3.70842324381214 8.14093965024827 H -3.35371408909333 1.95998491594465 9.25110306143512 H -1.61640664659553 1.77831464612683 9.64628777637862 H -4.95927448943259 -0.74401191684658 7.31559461143532 H -4.98216548216338 0.62377622638840 8.44144462067604 H -2.62074917118091 -0.84190062927719 7.23794436834538 H -2.88398203688226 -0.40656814547348 8.93840485707490 C -3.40096688769847 -1.42161111456252 -3.03392953803451 C -4.05741911813411 -0.31042565338882 -2.25773528422118 O -4.83734661100726 0.45641938043555 -2.81898611187145 C -3.74412242862868 -0.15481896534291 -0.83549108209726 C -4.33760648998941 0.93022784612048 -0.17007821267009 C -4.11761741915778 1.21605319897789 1.15803697257144 O -4.72725743793956 2.29428288054683 1.69883229996185 C -3.24561538952629 0.38206154631472 1.92294108121346 C -2.95713959900737 0.66683731446536 3.27889439134582 O -3.48049969235580 1.66160367183435 3.90632418725629 C -1.97942120542752 -0.11733418165174 4.10718650599525 C -2.66420663564089 -0.72162868292306 1.25304669335797 C -2.89166511725198 -0.99426218342786 -0.07621761613283 O -2.29674746431247 -2.07214317820135 -0.65462353587185 C -9.46970495400092 8.86208586304528 4.81645035710064 C -9.11366671618313 7.56755774034030 4.14164693205792 O -9.86084153624553 7.11562973664319 3.24897980018166 C -7.91433885311083 6.86686670180899 4.54359561142465 C -7.17620683571361 7.23020241234098 5.68624972547115 C -6.07022132170804 6.53043205268070 6.10306234221374 O -5.38864964372052 6.89589787772568 7.22107542829799 C -5.62503531433541 5.39676365939415 5.36773778781266 C -4.56614078349922 4.53703771010359 5.78649687982643 O -4.25276312253708 3.51828297227122 5.09909412199572 C -3.74958111913926 4.71874887790392 7.02475994747324 C -6.33194660746781 5.06558545746893 4.19377351771564 C -7.45181276857311 5.75520914515966 3.78535387358820 O -8.08293980727971 5.34903637470408 2.66794043096323 C -12.07798454092173 5.59678145896304 5.21352469567404 C -10.94409722304936 5.93037652222583 6.15263245257271 O -10.99241706476721 6.96267942631309 6.81404135822118 C -9.80294205565862 5.01093585435545 6.30239039325431 C -9.00461359961336 5.22980716992467 7.43231349620153 C -7.90355150519657 4.45678343311596 7.74045274897063 O -7.20638742843289 4.75105220574022 8.85338004181341 C -7.53502476467402 3.39251381533032 6.87472621879128 C -6.34168461284979 2.61978200879672 7.16346791725726 O -5.67425369161418 2.81539684952873 8.19358784068679 C -5.88956302154467 1.52733299764390 6.19694312485666 C -8.33376071146153 3.17277257088650 5.74560423327568 C -9.43983226488606 3.94857895964014 5.44531653694402 O -10.08777667524302 3.62243947957276 4.29890525375346 H -2.31927415162062 -1.33144138838547 -2.97599481363166 H -3.72251265876589 -1.36600007713799 -4.07163610443198 H -3.67831236059658 -2.38479004442032 -2.61316617499520 H -4.99234087825498 1.57224225406479 -0.73997426210720 H -4.43250123805738 2.36531420373520 2.63519166914561 H -2.34313661786658 -1.14946323479647 4.26085984864009 H -1.00429596966143 -0.17942007420983 3.59688704111658 H -2.01288186699030 -1.37915554760234 1.80961927271103 H -1.76007591191349 -2.53407026393329 0.00519954220975 H -9.84562286664629 8.64809252009034 5.81772974899119 H -8.60917276163647 9.52070083205762 4.88732701014985 H -10.26229360447755 9.34700664246364 4.25076958827628 H -7.51646874411998 8.06413074442771 6.28104841570176 H -5.85120417372426 7.62688753965345 7.65518741060911 H -3.12615298761104 5.62609092330264 6.92670069699083 H -4.39811754403320 4.87918918675507 7.89871881820599 H -6.00148356205268 4.22690342780919 3.60132328396440 H -8.89544521662652 5.90901711421454 2.58304006279219 H -11.81792981621038 5.93598555858098 4.20781256968805 H -12.31499974562618 4.53623068284114 5.21150887336881 H -12.95388464907402 6.16445335897286 5.52409698867905 H -9.27392935168305 6.03757176470472 8.09596162543026 H -6.46998318077352 4.08607054341498 8.90217825637619 H -5.95959539688085 1.90265041939983 5.17207862045944 H -6.58495988740331 0.67727629647672 6.30027869143893 H -8.10223310947609 2.38258778876929 5.05115890159751 H -10.65570030022057 4.34399980532474 4.00249261400847 N -1.43181138272548 3.17490761810920 5.08430717975696 H -1.29174031436389 4.17399380941966 5.19654812640236 H -0.85340218905535 2.89682804573040 4.29674105076188 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9469 N1-C8=1.4427 N1-C34=1.4404 Mo2-N1=1.9469 Mo2-N3=1.9511 Mo2-N6=2.2366 Mo2-N11=1.9470 Mo2-O33=2.0303 Mo2-O47=2.0318 Mo2-N93=2.0068 N3-Mo2=1.9511 N3-C4=1.4450 N3-C62=1.4401 C4-N3=1.4450 C4-C5=1.5271 C4-H20=1.1034 C4-H21=1.0998 C5-C4=1.5271 C5-N6=1.4772 C5-H22=1.0902 C5-H23=1.0962 N6-Mo2=2.2366 N6-C5=1.4772 N6-C7=1.4670 N6-C9=1.4729 C7-N6=1.4670 C7-C8=1.5292 C7-H14=1.0920 C7-H15=1.0975 C8-N1=1.4427 C8-C7=1.5292 C8-H12=1.1018 C8-H13=1.1022 C9-N6=1.4729 C9-C10=1.5225 C9-H18=1.0919 C9-H19=1.0955 C10-C9=1.5225 C10-N11=1.4409 C10-H16=1.0958 C10-H17=1.1031 N11-Mo2=1.9470 N11-C10=1.4409 N11-C48=1.4339 H12-C8=1.1018 H13-C8=1.1022 H14-C7=1.0920 H15-C7=1.0975 H16-C10=1.0958 H17-C10=1.1031 H18-C9=1.0919 H19-C9=1.0955 H20-C4=1.1034 H21-C4=1.0998 H22-C5=1.0902 H23-C5=1.0962 C24-C25=1.5060 C24-H66=1.0870 C24-H67=1.0878 C24-H68=1.0870 C25-C24=1.5060 C25-O26=1.2294 C25-C27=1.4646 O26-C25=1.2294 C27-C25=1.4646 C27-C28=1.4044 C27-C36=1.4170 C28-C27=1.4044 C28-C29=1.3762 C28-H69=1.0796 C29-C28=1.3762 C29-O30=1.3516 C29-C31=1.4286 O30-C29=1.3516 O30-H70=0.9842 C31-C29=1.4286 C31-C32=1.4152 C31-C35=1.4160 C32-C31=1.4152 C32-O33=1.2873 C32-C34=1.5023 O33-Mo2=2.0303 O33-C32=1.2873 C34-N1=1.4404 C34-C32=1.5023 C34-H71=1.1051 C34-H72=1.1023 C35-C31=1.4160 C35-C36=1.3759 C35-H73=1.0800 C36-C27=1.4170 C36-C35=1.3759 C36-O37=1.3603 O37-C36=1.3603 O37-H74=0.9679 C38-C39=1.5026 C38-H75=1.0907 C38-H76=1.0860 C38-H77=1.0878 C39-C38=1.5026 C39-O40=1.2487 C39-C41=1.4460 O40-C39=1.2487 C41-C39=1.4460 C41-C42=1.4080 C41-C50=1.4229 C42-C41=1.4080 C42-C43=1.3735 C42-H78=1.0794 C43-C42=1.3735 C43-O44=1.3594 C43-C45=1.4227 O44-C43=1.3594 O44-H79=0.9679 C45-C43=1.4227 C45-C46=1.4268 C45-C49=1.4098 C46-C45=1.4268 C46-O47=1.2683 C46-C48=1.4944 O47-Mo2=2.0318 O47-C46=1.2683 C48-N11=1.4339 C48-C46=1.4944 C48-H80=1.1052 C48-H81=1.1001 C49-C45=1.4098 C49-C50=1.3771 C49-H82=1.0787 C50-C41=1.4229 C50-C49=1.3771 C50-O51=1.3461 O51-C50=1.3461 O51-H83=0.9904 C52-C53=1.5096 C52-H84=1.0928 C52-H85=1.0867 C52-H86=1.0890 C53-C52=1.5096 C53-O54=1.2270 C53-C55=1.4731 O54-C53=1.2270 C55-C53=1.4731 C55-C56=1.4007 C55-C64=1.4125 C56-C55=1.4007 C56-C57=1.3802 C56-H87=1.0796 C57-C56=1.3802 C57-O58=1.3458 C57-C59=1.4206 O58-C57=1.3458 O58-H88=0.9934 C59-C57=1.4206 C59-C60=1.4507 C59-C63=1.4004 C60-C59=1.4507 C60-O61=1.2429 C60-C62=1.5271 O61-C60=1.2429 C62-N3=1.4401 C62-C60=1.5271 C62-H89=1.0937 C62-H90=1.1031 C63-C59=1.4004 C63-C64=1.3840 C63-H91=1.0771 C64-C55=1.4125 C64-C63=1.3840 C64-O65=1.3566 O65-C64=1.3566 O65-H92=0.9649 H66-C24=1.0870 H67-C24=1.0878 H68-C24=1.0870 H69-C28=1.0796 H70-O30=0.9842 H71-C34=1.1051 H72-C34=1.1023 H73-C35=1.0800 H74-O37=0.9679 H75-C38=1.0907 H76-C38=1.0860 H77-C38=1.0878 H78-C42=1.0794 H79-O44=0.9679 H80-C48=1.1052 H81-C48=1.1001 H82-C49=1.0787 H83-O51=0.9904 H84-C52=1.0928 H85-C52=1.0867 H86-C52=1.0890 H87-C56=1.0796 H88-O58=0.9934 H89-C62=1.0937 H90-C62=1.1031 H91-C63=1.0771 H92-O65=0.9649 N93-Mo2=2.0068 N93-H94=1.0151 N93-H95=1.0159 H94-N93=1.0151 H95-N93=1.0159 C H Rav=1.0924 sigma=0.0085 Rmin=1.0771 Rmax=1.1052 33 C C Rav=1.4402 sigma=0.0508 Rmin=1.3735 Rmax=1.5292 33 N H Rav=1.0155 sigma=0.0004 Rmin=1.0151 Rmax=1.0159 2 N C Rav=1.4511 sigma=0.0155 Rmin=1.4339 Rmax=1.4772 9 O H Rav=0.9781 sigma=0.0116 Rmin=0.9649 Rmax=0.9934 6 O C Rav=1.3019 sigma=0.0537 Rmin=1.2270 Rmax=1.3603 12 Mo N Rav=2.0177 sigma=0.1118 Rmin=1.9469 Rmax=2.2366 5 Mo O Rav=2.0310 sigma=0.0008 Rmin=2.0303 Rmax=2.0318 2 selected bond angles (degree) -------------------- C8-N1-Mo2=124.86 C34-N1-Mo2=122.72 C34-N1-C8=111.57 N3-Mo2-N1= 97.71 N6-Mo2-N1= 70.49 N6-Mo2-N3= 77.45 N11-Mo2-N1=137.09 N11-Mo2-N3= 97.58 N11-Mo2-N6= 74.16 O33-Mo2-N1= 75.28 O33-Mo2-N3= 90.05 O33-Mo2-N6=141.33 O33-Mo2-N11=144.34 O47-Mo2-N1=145.14 O47-Mo2-N3= 87.65 O47-Mo2-N6=143.67 O47-Mo2-N11= 75.27 O47-Mo2-O33= 70.28 N93-Mo2-N1= 84.15 N93-Mo2-N3=176.94 N93-Mo2-N6=105.51 N93-Mo2-N11= 82.59 N93-Mo2-O33= 88.07 N93-Mo2-O47= 89.44 C4-N3-Mo2=122.54 C62-N3-Mo2=123.85 C62-N3-C4=111.33 C5-C4-N3=109.11 H20-C4-N3=111.02 H20-C4-C5=109.52 H21-C4-N3=109.63 H21-C4-C5=110.49 H21-C4-H20=107.05 N6-C5-C4=109.59 H22-C5-C4=108.66 H22-C5-N6=109.04 H23-C5-C4=110.94 H23-C5-N6=110.03 H23-C5-H22=108.54 C5-N6-Mo2=106.80 C7-N6-Mo2=108.07 C7-N6-C5=109.39 C9-N6-Mo2=112.52 C9-N6-C5=109.71 C9-N6-C7=110.25 C8-C7-N6=106.81 H14-C7-N6=108.13 H14-C7-C8=110.00 H15-C7-N6=110.76 H15-C7-C8=111.69 H15-C7-H14=109.36 C7-C8-N1=106.65 H12-C8-N1=110.53 H12-C8-C7=110.28 H13-C8-N1=110.94 H13-C8-C7=111.47 H13-C8-H12=107.02 C10-C9-N6=106.69 H18-C9-N6=108.40 H18-C9-C10=107.15 H19-C9-N6=111.11 H19-C9-C10=113.36 H19-C9-H18=109.91 N11-C10-C9=104.23 H16-C10-C9=110.36 H16-C10-N11=111.69 H17-C10-C9=111.56 H17-C10-N11=110.97 H17-C10-H16=108.06 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=252.70 N3-Mo2-N1-C34= 84.17 N6-Mo2-N1-C8=326.40 N6-Mo2-N1-C34=157.87 N11-Mo2-N1-C8= 2.64 N11-Mo2-N1-C34=194.12 O33-Mo2-N1-C8=164.69 O33-Mo2-N1-C34=356.16 O47-Mo2-N1-C8=155.69 O47-Mo2-N1-C34=347.16 N93-Mo2-N1-C8= 75.15 N93-Mo2-N1-C34=266.62 C4-N3-Mo2-N1= 58.79 C4-N3-Mo2-N6=350.83 C4-N3-Mo2-N11=279.00 C4-N3-Mo2-O33=133.94 C4-N3-Mo2-O47=204.20 C4-N3-Mo2-N93=185.95 C62-N3-Mo2-N1=220.13 C62-N3-Mo2-N6=152.18 C62-N3-Mo2-N11= 80.35 C62-N3-Mo2-O33=295.28 C62-N3-Mo2-O47= 5.54 C62-N3-Mo2-N93=347.30 C5-C4-N3-Mo2=349.04 C5-C4-N3-C62=185.61 H20-C4-N3-Mo2=228.24 H20-C4-N3-C62= 64.81 H21-C4-N3-Mo2=110.16 H21-C4-N3-C62=306.73 N6-C5-C4-N3= 34.92 N6-C5-C4-H20=156.63 N6-C5-C4-H21=274.32 H22-C5-C4-N3=275.87 H22-C5-C4-H20= 37.58 H22-C5-C4-H21=155.27 H23-C5-C4-N3=156.62 H23-C5-C4-H20=278.33 H23-C5-C4-H21= 36.02 C5-N6-Mo2-N1=284.54 C5-N6-Mo2-N3= 27.52 C5-N6-Mo2-N11=129.27 C5-N6-Mo2-O33=313.60 C5-N6-Mo2-O47= 95.58 C5-N6-Mo2-N93=206.69 C7-N6-Mo2-N1= 42.14 C7-N6-Mo2-N3=145.12 C7-N6-Mo2-N11=246.87 C7-N6-Mo2-O33= 71.20 C7-N6-Mo2-O47=213.18 C7-N6-Mo2-N93=324.29 C9-N6-Mo2-N1=164.10 C9-N6-Mo2-N3=267.09 C9-N6-Mo2-N11= 8.84 C9-N6-Mo2-O33=193.16 C9-N6-Mo2-O47=335.14 C9-N6-Mo2-N93= 86.26 Mo2-N6-C5-C4=319.33 Mo2-N6-C5-H22= 78.15 Mo2-N6-C5-H23=197.09 C7-N6-C5-C4=202.60 C7-N6-C5-H22=321.42 C7-N6-C5-H23= 80.36 C9-N6-C5-C4= 81.55 C9-N6-C5-H22=200.37 C9-N6-C5-H23=319.31 C8-C7-N6-Mo2=314.40 C8-C7-N6-C5= 70.32 C8-C7-N6-C9=191.05 H14-C7-N6-Mo2= 72.75 H14-C7-N6-C5=188.67 H14-C7-N6-C9=309.40 H15-C7-N6-Mo2=192.57 H15-C7-N6-C5=308.49 H15-C7-N6-C9= 69.21 C7-C8-N1-Mo2= 17.22 C7-C8-N1-C34=186.85 H12-C8-N1-Mo2=257.33 H12-C8-N1-C34= 66.96 H13-C8-N1-Mo2=138.78 H13-C8-N1-C34=308.41 N1-C8-C7-N6= 21.99 N1-C8-C7-H14=264.88 N1-C8-C7-H15=143.24 H12-C8-C7-N6=142.04 H12-C8-C7-H14= 24.92 H12-C8-C7-H15=263.29 H13-C8-C7-N6=260.76 H13-C8-C7-H14=143.65 H13-C8-C7-H15= 22.01 C10-C9-N6-Mo2=327.69 C10-C9-N6-C5=208.94 C10-C9-N6-C7= 88.41 H18-C9-N6-Mo2= 82.79 H18-C9-N6-C5=324.04 H18-C9-N6-C7=203.50 H19-C9-N6-Mo2=203.66 H19-C9-N6-C5= 84.91 H19-C9-N6-C7=324.38 N11-C10-C9-N6= 44.43 N11-C10-C9-H18=288.49 N11-C10-C9-H19=167.05 H16-C10-C9-N6=164.48 H16-C10-C9-H18= 48.54 H16-C10-C9-H19=287.10 H17-C10-C9-N6=284.62 H17-C10-C9-H18=168.68 H17-C10-C9-H19= 47.24 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 150 : : # electrons 288 : : 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 -165.5826958 -0.165583E+03 0.113E-04 0.30 0.0 T 2 -165.5826958 0.637954E-09 0.234E-04 0.30 43.8 T 3 -165.5826958 -0.107914E-08 0.327E-05 0.30 314.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7330135 -19.9463 ... ... ... ... 139 2.0000 -0.3824118 -10.4060 140 2.0000 -0.3786285 -10.3030 141 2.0000 -0.3754340 -10.2161 142 2.0000 -0.3598703 -9.7926 143 2.0000 -0.3428843 -9.3304 144 1.0000 -0.3238695 -8.8129 145 0.9969 -0.3109680 -8.4619 (HOMO) 146 0.0031 -0.3000255 -8.1641 (LUMO) 147 -0.2850595 -7.7569 148 -0.2615636 -7.1175 149 -0.2519232 -6.8552 150 -0.2443373 -6.6488 ... ... ... 262 1.6488101 44.8664 ------------------------------------------------------------- HL-Gap 0.0109426 Eh 0.2978 eV Fermi-level -0.3194368 Eh -8.6923 eV transition dipole moment (au) for excitation: 144 145 X Y Z -2.9372 2.9449 2.1224 total (au/Debye): 4.669 11.869 dE (eV) : 0.351 oscillator strength : 0.26522E+00 SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 1.616%) Dispersion ... 0 min, 0.001 sec ( 1.461%) classical contributions ... 0 min, 0.000 sec ( 0.124%) integral evaluation ... 0 min, 0.007 sec ( 7.107%) iterations ... 0 min, 0.026 sec ( 25.767%) molecular gradient ... 0 min, 0.030 sec ( 29.682%) printout ... 0 min, 0.035 sec ( 34.214%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.710486106493 Eh :: :: total w/o Gsasa/hb -163.672604440123 Eh :: :: gradient norm 0.000278798373 Eh/a0 :: :: HOMO-LUMO gap 0.297762616221 eV :: ::.................................................:: :: SCC energy -165.582695764001 Eh :: :: -> isotropic ES 0.400329500635 Eh :: :: -> anisotropic ES 0.004121059315 Eh :: :: -> anisotropic XC 0.035521834750 Eh :: :: -> dispersion -0.150318281408 Eh :: :: -> Gsolv -0.078022458814 Eh :: :: -> Gelec -0.040140792444 Eh :: :: -> Gsasa -0.042405546243 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.866999705538 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000056 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00028 estimated CPU time 44.01 min estimated wall time 3.68 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.06 16.31 19.49 24.73 29.73 34.28 eigval : 44.93 47.42 55.23 61.04 66.54 67.67 eigval : 77.08 83.21 87.61 97.24 98.34 110.45 eigval : 116.08 125.40 127.63 133.27 143.86 149.62 eigval : 156.39 161.94 164.79 169.86 175.09 182.48 eigval : 190.14 194.27 195.23 197.03 209.49 211.48 eigval : 220.36 224.72 231.96 232.92 242.01 251.35 eigval : 258.80 268.08 282.25 291.30 303.65 310.75 eigval : 313.72 326.14 331.99 335.49 339.45 356.15 eigval : 359.42 363.58 367.43 368.62 369.54 373.19 eigval : 375.83 385.56 385.95 393.87 394.40 400.36 eigval : 401.74 406.78 412.85 418.51 426.44 438.11 eigval : 445.95 448.04 450.81 455.04 461.65 465.26 eigval : 471.45 473.28 479.34 482.81 489.23 494.66 eigval : 498.53 502.58 521.02 524.51 542.22 549.16 eigval : 552.38 567.25 581.76 583.86 586.96 597.11 eigval : 604.64 617.28 624.22 626.01 633.98 636.32 eigval : 639.14 646.19 652.92 666.76 670.34 675.42 eigval : 681.72 693.92 708.21 712.30 760.56 762.51 eigval : 767.25 767.64 777.35 799.02 800.57 828.97 eigval : 833.94 842.91 848.12 850.19 854.49 864.92 eigval : 873.00 874.37 880.42 909.31 918.88 926.50 eigval : 952.12 961.39 970.97 975.81 981.88 987.11 eigval : 990.94 992.48 997.48 999.56 1006.08 1009.88 eigval : 1037.61 1046.37 1050.74 1058.32 1061.40 1071.69 eigval : 1082.35 1090.75 1104.47 1110.21 1114.36 1121.15 eigval : 1123.62 1125.30 1134.93 1135.53 1139.85 1147.34 eigval : 1150.63 1163.17 1166.60 1174.11 1178.13 1182.01 eigval : 1185.06 1188.07 1193.50 1197.85 1201.36 1212.78 eigval : 1217.10 1220.51 1223.24 1228.99 1233.24 1238.77 eigval : 1241.55 1246.21 1248.30 1256.57 1265.57 1267.74 eigval : 1277.11 1283.46 1287.86 1305.22 1310.00 1319.89 eigval : 1328.63 1329.99 1333.37 1339.49 1345.44 1348.52 eigval : 1350.39 1356.64 1360.80 1362.18 1366.37 1368.68 eigval : 1380.27 1399.38 1409.41 1427.20 1430.86 1433.77 eigval : 1434.69 1436.59 1445.89 1446.79 1449.86 1450.19 eigval : 1452.49 1453.88 1455.72 1459.08 1459.64 1460.24 eigval : 1462.35 1469.80 1475.56 1478.48 1492.15 1496.81 eigval : 1500.59 1515.85 1538.83 1548.31 1557.93 1564.07 eigval : 1569.32 1594.27 1619.10 1622.88 2781.05 2785.45 eigval : 2813.79 2814.28 2819.35 2825.37 2834.43 2857.13 eigval : 2863.79 2875.45 2910.03 2924.03 2925.25 2929.29 eigval : 2938.63 2939.58 2966.46 2975.60 2987.01 2994.61 eigval : 2996.41 2998.92 3031.49 3031.61 3034.88 3037.21 eigval : 3039.58 3042.86 3044.79 3082.62 3094.58 3100.74 eigval : 3101.93 3107.33 3124.62 3130.96 3370.87 3393.76 eigval : 3468.79 3472.52 3507.39 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7330137 -19.9463 ... ... ... ... 133 2.0000 -0.4048217 -11.0158 134 2.0000 -0.3988980 -10.8546 135 2.0000 -0.3945012 -10.7349 136 2.0000 -0.3934520 -10.7064 137 2.0000 -0.3904842 -10.6256 138 2.0000 -0.3875788 -10.5466 139 2.0000 -0.3824118 -10.4060 140 2.0000 -0.3786286 -10.3030 141 2.0000 -0.3754339 -10.2161 142 2.0000 -0.3598704 -9.7926 143 2.0000 -0.3428841 -9.3304 144 1.0000 -0.3238695 -8.8129 145 0.9969 -0.3109681 -8.4619 (HOMO) 146 0.0031 -0.3000252 -8.1641 (LUMO) 147 -0.2850596 -7.7569 148 -0.2615635 -7.1175 149 -0.2519233 -6.8552 150 -0.2443372 -6.6488 151 -0.2386335 -6.4935 152 -0.2265178 -6.1639 153 -0.2129209 -5.7939 154 -0.2120697 -5.7707 155 -0.1866296 -5.0785 156 -0.1817575 -4.9459 ... ... ... 262 1.6488101 44.8664 ------------------------------------------------------------- HL-Gap 0.0109429 Eh 0.2978 eV Fermi-level -0.3194367 Eh -8.6923 eV # Z covCN q C6AA α(0) 1 7 N 2.691 -0.272 27.020 7.720 2 42 Mo 6.706 0.831 344.051 38.150 3 7 N 2.677 -0.293 27.557 7.796 4 6 C 3.836 0.015 20.298 6.410 5 6 C 3.832 -0.028 21.042 6.527 6 7 N 3.532 -0.085 22.888 7.105 7 6 C 3.827 -0.028 21.056 6.529 8 6 C 3.824 0.003 20.509 6.444 9 6 C 3.803 -0.027 21.057 6.533 10 6 C 3.830 0.003 20.504 6.443 11 7 N 2.699 -0.268 26.941 7.709 12 1 H 0.923 0.066 2.132 2.284 13 1 H 0.923 0.061 2.189 2.314 14 1 H 0.924 0.097 1.816 2.107 15 1 H 0.924 0.089 1.888 2.149 16 1 H 0.924 0.069 2.101 2.267 17 1 H 0.923 0.058 2.228 2.334 18 1 H 0.924 0.105 1.738 2.062 19 1 H 0.924 0.084 1.939 2.178 20 1 H 0.923 0.045 2.386 2.416 21 1 H 0.923 0.061 2.184 2.311 22 1 H 0.924 0.092 1.863 2.135 23 1 H 0.924 0.083 1.945 2.181 24 6 C 3.753 -0.135 23.146 6.860 25 6 C 2.821 0.227 23.229 7.897 26 8 O 0.858 -0.462 22.950 6.423 27 6 C 2.964 -0.046 29.140 8.854 28 6 C 2.924 -0.056 29.383 8.889 29 6 C 2.840 0.144 24.870 8.173 30 8 O 1.658 -0.419 21.220 6.219 31 6 C 2.962 -0.046 29.150 8.856 32 6 C 2.964 0.160 24.546 8.127 33 8 O 1.643 -0.365 20.185 6.065 34 6 C 3.840 0.002 20.526 6.445 35 6 C 2.918 -0.095 30.381 9.039 36 6 C 2.838 0.137 25.002 8.194 37 8 O 1.659 -0.394 20.735 6.147 38 6 C 3.754 -0.134 23.134 6.859 39 6 C 2.820 0.216 23.441 7.933 40 8 O 0.858 -0.499 23.752 6.534 41 6 C 2.965 -0.064 29.585 8.922 42 6 C 2.916 -0.080 29.995 8.981 43 6 C 2.839 0.130 25.137 8.216 44 8 O 1.659 -0.394 20.732 6.147 45 6 C 2.964 -0.035 28.864 8.812 46 6 C 2.990 0.185 24.040 8.043 47 8 O 1.644 -0.335 19.642 5.983 48 6 C 3.841 0.004 20.484 6.438 49 6 C 2.923 -0.066 29.634 8.927 50 6 C 2.841 0.149 24.764 8.155 51 8 O 1.657 -0.416 21.164 6.210 52 6 C 3.752 -0.139 23.244 6.875 53 6 C 2.823 0.226 23.249 7.901 54 8 O 0.858 -0.444 22.587 6.372 55 6 C 2.963 -0.056 29.380 8.891 56 6 C 2.928 -0.059 29.478 8.904 57 6 C 2.843 0.146 24.826 8.166 58 8 O 1.656 -0.417 21.186 6.214 59 6 C 2.964 -0.062 29.530 8.913 60 6 C 2.822 0.207 23.623 7.964 61 8 O 0.858 -0.436 22.404 6.346 62 6 C 3.828 0.009 20.413 6.429 63 6 C 2.920 -0.065 29.618 8.925 64 6 C 2.839 0.139 24.965 8.188 65 8 O 1.661 -0.401 20.863 6.166 66 1 H 0.925 0.074 2.039 2.233 67 1 H 0.925 0.054 2.276 2.359 68 1 H 0.925 0.076 2.016 2.221 69 1 H 0.926 0.060 2.195 2.317 70 1 H 0.802 0.350 0.588 1.204 71 1 H 0.922 0.069 2.099 2.266 72 1 H 0.923 0.064 2.149 2.292 73 1 H 0.926 0.051 2.307 2.375 74 1 H 0.805 0.320 0.665 1.281 75 1 H 0.924 0.084 1.942 2.179 76 1 H 0.925 0.064 2.154 2.295 77 1 H 0.925 0.060 2.201 2.320 78 1 H 0.926 0.060 2.199 2.319 79 1 H 0.805 0.328 0.644 1.260 80 1 H 0.922 0.071 2.079 2.255 81 1 H 0.923 0.091 1.869 2.138 82 1 H 0.926 0.072 2.065 2.247 83 1 H 0.802 0.342 0.609 1.226 84 1 H 0.924 0.077 2.013 2.219 85 1 H 0.925 0.069 2.096 2.264 86 1 H 0.925 0.070 2.088 2.259 87 1 H 0.926 0.067 2.119 2.277 88 1 H 0.801 0.351 0.587 1.204 89 1 H 0.924 0.073 2.057 2.243 90 1 H 0.923 0.049 2.336 2.390 91 1 H 0.926 0.062 2.176 2.307 92 1 H 0.805 0.327 0.646 1.263 93 7 N 2.570 -0.464 32.229 8.431 94 1 H 0.860 0.155 1.370 1.834 95 1 H 0.860 0.155 1.367 1.831 Mol. C6AA /au·bohr⁶ : 111155.167053 Mol. C8AA /au·bohr⁸ : 2958893.854261 Mol. α(0) /au : 520.011784 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 3.312 -- 2 Mo 1.047 34 C 1.013 8 C 1.010 2 42 Mo 6.772 -- 1 N 1.047 93 N 1.004 11 N 1.002 3 N 0.922 33 O 0.629 47 O 0.614 6 N 0.534 3 7 N 3.271 -- 62 C 1.025 4 C 1.013 2 Mo 0.922 93 N 0.101 4 6 C 3.983 -- 3 N 1.013 5 C 0.990 20 H 0.954 21 H 0.946 5 6 C 3.960 -- 4 C 0.990 23 H 0.963 6 N 0.959 22 H 0.949 6 7 N 3.554 -- 7 C 0.967 9 C 0.960 5 C 0.959 2 Mo 0.534 7 6 C 3.959 -- 8 C 0.986 6 N 0.967 15 H 0.961 14 H 0.947 8 6 C 3.982 -- 1 N 1.010 7 C 0.986 13 H 0.954 12 H 0.946 9 6 C 3.955 -- 10 C 0.989 19 H 0.961 6 N 0.960 18 H 0.951 10 6 C 3.984 -- 11 N 1.007 9 C 0.989 16 H 0.961 17 H 0.939 11 7 N 3.301 -- 48 C 1.021 10 C 1.007 2 Mo 1.002 12 1 H 0.993 -- 8 C 0.946 13 1 H 0.995 -- 8 C 0.954 14 1 H 0.990 -- 7 C 0.947 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.961 17 1 H 0.995 -- 10 C 0.939 18 1 H 0.988 -- 9 C 0.951 19 1 H 0.992 -- 9 C 0.961 20 1 H 0.995 -- 4 C 0.954 21 1 H 0.992 -- 4 C 0.946 22 1 H 0.991 -- 5 C 0.949 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.993 -- 25 C 1.011 67 H 0.985 66 H 0.960 68 H 0.958 25 6 C 3.879 -- 26 O 1.705 27 C 1.093 24 C 1.011 26 8 O 1.922 -- 25 C 1.705 27 6 C 3.871 -- 28 C 1.331 36 C 1.246 25 C 1.093 28 6 C 3.942 -- 29 C 1.435 27 C 1.331 69 H 0.962 29 6 C 3.875 -- 28 C 1.435 31 C 1.202 30 O 1.108 30 8 O 2.102 -- 29 C 1.108 70 H 0.799 31 6 C 3.955 -- 35 C 1.259 32 C 1.255 29 C 1.202 32 6 C 3.708 -- 33 O 1.301 31 C 1.255 34 C 0.982 33 8 O 2.260 -- 32 C 1.301 2 Mo 0.629 34 6 C 3.986 -- 1 N 1.013 32 C 0.982 72 H 0.937 71 H 0.926 35 6 C 3.882 -- 36 C 1.465 31 C 1.259 73 H 0.960 36 6 C 3.939 -- 35 C 1.465 27 C 1.246 37 O 1.079 37 8 O 2.118 -- 36 C 1.079 74 H 0.873 38 6 C 3.992 -- 39 C 1.017 77 H 0.982 76 H 0.969 75 H 0.943 39 6 C 3.856 -- 40 O 1.592 41 C 1.150 38 C 1.017 40 8 O 1.910 -- 39 C 1.592 41 6 C 3.908 -- 42 C 1.298 50 C 1.231 39 C 1.150 42 6 C 3.945 -- 43 C 1.466 41 C 1.298 78 H 0.958 43 6 C 3.910 -- 42 C 1.466 45 C 1.214 44 O 1.081 44 8 O 2.110 -- 43 C 1.081 79 H 0.869 45 6 C 3.942 -- 49 C 1.292 43 C 1.214 46 C 1.201 46 6 C 3.782 -- 47 O 1.388 45 C 1.201 48 C 0.995 47 8 O 2.272 -- 46 C 1.388 2 Mo 0.614 48 6 C 3.983 -- 11 N 1.021 46 C 0.995 80 H 0.917 81 H 0.916 49 6 C 3.910 -- 50 C 1.428 45 C 1.292 82 H 0.957 50 6 C 3.930 -- 49 C 1.428 41 C 1.231 51 O 1.124 51 8 O 2.126 -- 50 C 1.124 83 H 0.792 52 6 C 3.992 -- 53 C 1.008 86 H 0.976 85 H 0.970 84 H 0.941 53 6 C 3.886 -- 54 O 1.718 55 C 1.074 52 C 1.008 54 8 O 1.952 -- 53 C 1.718 55 6 C 3.944 -- 56 C 1.349 64 C 1.271 53 C 1.074 56 6 C 3.954 -- 57 C 1.404 55 C 1.349 87 H 0.961 57 6 C 3.935 -- 56 C 1.404 59 C 1.243 58 O 1.128 58 8 O 2.121 -- 57 C 1.128 88 H 0.779 59 6 C 3.954 -- 63 C 1.333 57 C 1.243 60 C 1.130 60 6 C 3.867 -- 61 O 1.615 59 C 1.130 62 C 0.961 61 8 O 1.993 -- 60 C 1.615 62 6 C 3.990 -- 3 N 1.025 60 C 0.961 90 H 0.935 89 H 0.923 63 6 C 3.952 -- 64 C 1.418 59 C 1.333 91 H 0.961 64 6 C 3.938 -- 63 C 1.418 55 C 1.271 65 O 1.087 65 8 O 2.117 -- 64 C 1.087 92 H 0.854 66 1 H 0.992 -- 24 C 0.960 67 1 H 0.997 -- 24 C 0.985 68 1 H 0.991 -- 24 C 0.958 69 1 H 0.996 -- 28 C 0.962 70 1 H 0.876 -- 30 O 0.799 71 1 H 0.982 -- 34 C 0.926 72 1 H 0.986 -- 34 C 0.937 73 1 H 0.997 -- 35 C 0.960 74 1 H 0.898 -- 37 O 0.873 75 1 H 0.988 -- 38 C 0.943 76 1 H 0.993 -- 38 C 0.969 77 1 H 0.996 -- 38 C 0.982 78 1 H 0.996 -- 42 C 0.958 79 1 H 0.892 -- 44 O 0.869 80 1 H 0.980 -- 48 C 0.917 81 1 H 0.979 -- 48 C 0.916 82 1 H 0.994 -- 49 C 0.957 83 1 H 0.883 -- 51 O 0.792 84 1 H 0.991 -- 52 C 0.941 85 1 H 0.994 -- 52 C 0.970 86 1 H 0.994 -- 52 C 0.976 87 1 H 0.995 -- 56 C 0.961 88 1 H 0.877 -- 58 O 0.779 89 1 H 0.992 -- 62 C 0.923 90 1 H 0.991 -- 62 C 0.935 91 1 H 0.996 -- 63 C 0.961 92 1 H 0.893 -- 65 O 0.854 93 7 N 3.100 -- 2 Mo 1.004 95 H 0.942 94 H 0.942 3 N 0.101 94 1 H 0.975 -- 93 N 0.942 95 1 H 0.975 -- 93 N 0.942 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.621 -4.218 6.738 full: 7.375 -3.888 6.710 27.202 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -161.289 118.131 0.690 35.643 -22.328 160.599 q+dip: -151.006 106.286 11.720 26.899 -20.751 139.286 full: -150.401 110.727 11.759 24.466 -23.216 138.642 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 831.6982268 center of mass at/Å : -5.1972283 2.9574390 4.8105197 moments of inertia/u·Å² : 0.7703201E+04 0.1324291E+05 0.1836821E+05 rotational constants/cm⁻¹ : 0.2188393E-02 0.1272956E-02 0.9177611E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9468813 2 42 Mo 3 7 N 1.9511456 3 7 N 4 6 C 1.4449971 4 6 C 5 6 C 1.5271301 5 6 C 6 7 N 1.4771523 6 7 N 7 6 C 1.4669866 1 7 N 8 6 C 1.4427189 7 6 C 8 6 C 1.5292489 6 7 N 9 6 C 1.4729193 9 6 C 10 6 C 1.5224841 2 42 Mo 11 7 N 1.9470229 10 6 C 11 7 N 1.4409331 8 6 C 12 1 H 1.1017765 8 6 C 13 1 H 1.1021663 7 6 C 14 1 H 1.0920234 7 6 C 15 1 H 1.0974597 10 6 C 16 1 H 1.0957513 10 6 C 17 1 H 1.1030600 9 6 C 18 1 H 1.0919493 9 6 C 19 1 H 1.0955087 4 6 C 20 1 H 1.1034500 4 6 C 21 1 H 1.0997651 5 6 C 22 1 H 1.0902385 5 6 C 23 1 H 1.0961704 25 6 C 26 8 O 1.2293661 27 6 C 28 6 C 1.4043947 28 6 C 29 6 C 1.3762200 29 6 C 30 8 O 1.3515547 29 6 C 31 6 C 1.4286386 31 6 C 32 6 C 1.4152474 2 42 Mo 33 8 O 2.0302700 32 6 C 33 8 O 1.2872973 1 7 N 34 6 C 1.4404417 31 6 C 35 6 C 1.4159545 27 6 C 36 6 C 1.4169845 35 6 C 36 6 C 1.3758671 36 6 C 37 8 O 1.3602603 41 6 C 42 6 C 1.4080165 42 6 C 43 6 C 1.3735413 43 6 C 44 8 O 1.3594333 43 6 C 45 6 C 1.4227077 45 6 C 46 6 C 1.4267957 2 42 Mo 47 8 O 2.0318144 (max) 46 6 C 47 8 O 1.2683019 11 7 N 48 6 C 1.4338602 46 6 C 48 6 C 1.4943509 45 6 C 49 6 C 1.4098209 41 6 C 50 6 C 1.4228998 49 6 C 50 6 C 1.3771304 50 6 C 51 8 O 1.3460724 53 6 C 54 8 O 1.2269662 55 6 C 56 6 C 1.4006997 56 6 C 57 6 C 1.3801643 57 6 C 58 8 O 1.3458229 57 6 C 59 6 C 1.4205508 60 6 C 61 8 O 1.2429306 3 7 N 62 6 C 1.4401412 59 6 C 63 6 C 1.4004221 55 6 C 64 6 C 1.4124542 63 6 C 64 6 C 1.3839953 64 6 C 65 8 O 1.3566348 24 6 C 66 1 H 1.0869896 24 6 C 67 1 H 1.0878049 24 6 C 68 1 H 1.0870493 28 6 C 69 1 H 1.0796487 30 8 O 70 1 H 0.9842234 34 6 C 71 1 H 1.1050769 34 6 C 72 1 H 1.1023292 35 6 C 73 1 H 1.0799717 37 8 O 74 1 H 0.9678634 38 6 C 75 1 H 1.0907191 38 6 C 76 1 H 1.0859618 38 6 C 77 1 H 1.0878143 42 6 C 78 1 H 1.0793518 44 8 O 79 1 H 0.9678615 48 6 C 80 1 H 1.1052367 48 6 C 81 1 H 1.1000659 49 6 C 82 1 H 1.0786987 51 8 O 83 1 H 0.9904301 52 6 C 84 1 H 1.0927694 52 6 C 85 1 H 1.0867145 52 6 C 86 1 H 1.0889939 56 6 C 87 1 H 1.0795572 58 8 O 88 1 H 0.9934150 62 6 C 89 1 H 1.0936705 62 6 C 90 1 H 1.1031100 63 6 C 91 1 H 1.0771497 65 8 O 92 1 H 0.9649079 (min) 2 42 Mo 93 7 N 2.0067827 93 7 N 94 1 H 1.0150819 93 7 N 95 1 H 1.0159459 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0923637 1.1052367 1.0771497 6 C 6 C 24 1.4227383 1.5292489 1.3735413 1 H 7 N 2 1.0155139 1.0159459 1.0150819 6 C 7 N 9 1.4511278 1.4771523 1.4338602 1 H 8 O 6 0.9781169 0.9934150 0.9649079 6 C 8 O 11 1.3067855 1.3602603 1.2269662 7 N 42 Mo 4 1.9629581 2.0067827 1.9468813 8 O 42 Mo 2 2.0310422 2.0318144 2.0302700 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.06 16.31 19.49 24.73 29.73 34.28 eigval : 44.93 47.42 55.23 61.04 66.54 67.67 eigval : 77.08 83.21 87.61 97.24 98.34 110.45 eigval : 116.08 125.40 127.63 133.27 143.86 149.62 eigval : 156.39 161.94 164.79 169.86 175.09 182.48 eigval : 190.14 194.27 195.23 197.03 209.49 211.48 eigval : 220.36 224.72 231.96 232.92 242.01 251.35 eigval : 258.80 268.08 282.25 291.30 303.65 310.75 eigval : 313.72 326.14 331.99 335.49 339.45 356.15 eigval : 359.42 363.58 367.43 368.62 369.54 373.19 eigval : 375.83 385.56 385.95 393.87 394.40 400.36 eigval : 401.74 406.78 412.85 418.51 426.44 438.11 eigval : 445.95 448.04 450.81 455.04 461.65 465.26 eigval : 471.45 473.28 479.34 482.81 489.23 494.66 eigval : 498.53 502.58 521.02 524.51 542.22 549.16 eigval : 552.38 567.25 581.76 583.86 586.96 597.11 eigval : 604.64 617.28 624.22 626.01 633.98 636.32 eigval : 639.14 646.19 652.92 666.76 670.34 675.42 eigval : 681.72 693.92 708.21 712.30 760.56 762.51 eigval : 767.25 767.64 777.35 799.02 800.57 828.97 eigval : 833.94 842.91 848.12 850.19 854.49 864.92 eigval : 873.00 874.37 880.42 909.31 918.88 926.50 eigval : 952.12 961.39 970.97 975.81 981.88 987.11 eigval : 990.94 992.48 997.48 999.56 1006.08 1009.88 eigval : 1037.61 1046.37 1050.74 1058.32 1061.40 1071.69 eigval : 1082.35 1090.75 1104.47 1110.21 1114.36 1121.15 eigval : 1123.62 1125.30 1134.93 1135.53 1139.85 1147.34 eigval : 1150.63 1163.17 1166.60 1174.11 1178.13 1182.01 eigval : 1185.06 1188.07 1193.50 1197.85 1201.36 1212.78 eigval : 1217.10 1220.51 1223.24 1228.99 1233.24 1238.77 eigval : 1241.55 1246.21 1248.30 1256.57 1265.57 1267.74 eigval : 1277.11 1283.46 1287.86 1305.22 1310.00 1319.89 eigval : 1328.63 1329.99 1333.37 1339.49 1345.44 1348.52 eigval : 1350.39 1356.64 1360.80 1362.18 1366.37 1368.68 eigval : 1380.27 1399.38 1409.41 1427.20 1430.86 1433.77 eigval : 1434.69 1436.59 1445.89 1446.79 1449.86 1450.19 eigval : 1452.49 1453.88 1455.72 1459.08 1459.64 1460.24 eigval : 1462.35 1469.80 1475.56 1478.48 1492.15 1496.81 eigval : 1500.59 1515.85 1538.83 1548.31 1557.93 1564.07 eigval : 1569.32 1594.27 1619.10 1622.88 2781.05 2785.45 eigval : 2813.79 2814.28 2819.35 2825.37 2834.43 2857.13 eigval : 2863.79 2875.45 2910.03 2924.03 2925.25 2929.29 eigval : 2938.63 2939.58 2966.46 2975.60 2987.01 2994.61 eigval : 2996.41 2998.92 3031.49 3031.61 3034.88 3037.21 eigval : 3039.58 3042.86 3044.79 3082.62 3094.58 3100.74 eigval : 3101.93 3107.33 3124.62 3130.96 3370.87 3393.76 eigval : 3468.79 3472.52 3507.39 reduced masses (amu) 1: 13.97 2: 17.14 3: 16.67 4: 21.90 5: 19.01 6: 24.04 7: 14.81 8: 14.27 9: 13.47 10: 14.33 11: 13.99 12: 13.47 13: 11.13 14: 14.35 15: 17.12 16: 16.49 17: 12.63 18: 13.09 19: 13.70 20: 11.75 21: 13.48 22: 13.23 23: 13.80 24: 13.75 25: 14.17 26: 12.40 27: 14.86 28: 14.27 29: 15.13 30: 12.71 31: 12.70 32: 11.37 33: 15.69 34: 12.70 35: 22.25 36: 14.66 37: 11.02 38: 15.92 39: 16.05 40: 13.98 41: 11.34 42: 5.35 43: 9.50 44: 5.80 45: 13.92 46: 21.54 47: 15.90 48: 30.08 49: 17.03 50: 6.49 51: 15.33 52: 14.34 53: 12.37 54: 8.84 55: 19.41 56: 12.26 57: 14.34 58: 21.58 59: 12.47 60: 15.77 61: 14.90 62: 11.92 63: 13.70 64: 13.45 65: 10.36 66: 15.09 67: 13.95 68: 11.94 69: 11.75 70: 12.70 71: 10.20 72: 9.95 73: 9.35 74: 12.81 75: 7.70 76: 12.56 77: 13.75 78: 11.03 79: 3.87 80: 10.72 81: 12.01 82: 14.59 83: 13.10 84: 13.72 85: 11.73 86: 12.59 87: 14.92 88: 14.42 89: 15.04 90: 11.28 91: 11.97 92: 10.75 93: 15.68 94: 14.54 95: 10.28 96: 10.19 97: 10.11 98: 10.33 99: 11.39 100: 9.93 101: 8.29 102: 11.68 103: 7.24 104: 10.73 105: 11.19 106: 10.91 107: 11.30 108: 10.92 109: 10.91 110: 10.53 111: 11.10 112: 9.38 113: 11.18 114: 11.11 115: 4.54 116: 11.62 117: 11.40 118: 11.50 119: 2.74 120: 3.75 121: 11.86 122: 10.32 123: 12.19 124: 5.95 125: 3.84 126: 4.10 127: 7.51 128: 8.15 129: 9.61 130: 4.98 131: 10.78 132: 4.84 133: 3.32 134: 5.32 135: 3.39 136: 7.05 137: 7.60 138: 6.47 139: 10.92 140: 8.11 141: 8.10 142: 10.10 143: 7.42 144: 5.77 145: 6.23 146: 7.45 147: 8.00 148: 6.87 149: 8.17 150: 8.67 151: 6.83 152: 7.25 153: 8.35 154: 7.63 155: 7.78 156: 7.92 157: 9.50 158: 7.89 159: 8.51 160: 6.23 161: 6.17 162: 7.31 163: 9.90 164: 3.31 165: 6.45 166: 5.75 167: 5.13 168: 9.64 169: 6.09 170: 3.99 171: 5.85 172: 6.73 173: 8.23 174: 4.01 175: 5.90 176: 6.34 177: 7.11 178: 7.74 179: 4.86 180: 6.56 181: 6.52 182: 8.04 183: 8.49 184: 5.93 185: 5.86 186: 6.29 187: 5.02 188: 6.78 189: 6.82 190: 4.84 191: 5.75 192: 8.37 193: 6.18 194: 9.78 195: 9.73 196: 8.89 197: 7.75 198: 5.05 199: 6.80 200: 4.04 201: 6.21 202: 8.33 203: 9.57 204: 10.05 205: 5.31 206: 9.68 207: 6.64 208: 9.42 209: 3.31 210: 4.05 211: 10.97 212: 9.69 213: 9.65 214: 5.27 215: 6.27 216: 3.26 217: 2.60 218: 7.00 219: 2.57 220: 8.87 221: 8.45 222: 3.50 223: 5.33 224: 1.70 225: 6.52 226: 2.17 227: 6.33 228: 6.48 229: 1.98 230: 2.01 231: 1.71 232: 1.98 233: 1.91 234: 11.15 235: 11.31 236: 11.44 237: 11.59 238: 11.79 239: 2.62 240: 12.47 241: 11.81 242: 11.65 243: 12.85 244: 12.99 245: 1.87 246: 1.82 247: 1.86 248: 1.75 249: 1.97 250: 1.72 251: 1.53 252: 1.44 253: 1.57 254: 1.55 255: 1.74 256: 1.71 257: 1.71 258: 1.72 259: 1.78 260: 1.84 261: 1.73 262: 1.75 263: 1.78 264: 1.84 265: 1.81 266: 1.73 267: 1.95 268: 1.47 269: 1.97 270: 1.26 271: 1.49 272: 1.95 273: 1.93 274: 1.81 275: 1.82 276: 1.82 277: 1.82 278: 1.82 279: 1.82 280: 1.88 281: 1.58 282: 2.01 283: 1.86 284: 1.86 285: 1.85 IR intensities (km·mol⁻¹) 1: 1.84 2: 5.69 3: 0.27 4: 3.85 5: 4.35 6: 5.01 7: 20.25 8: 1.36 9: 0.51 10: 14.59 11: 6.49 12: 10.21 13: 1.60 14: 3.02 15: 4.95 16: 3.38 17: 38.61 18: 3.34 19: 11.73 20: 3.19 21: 5.13 22: 0.63 23: 1.75 24: 6.36 25: 7.96 26: 18.53 27: 3.48 28: 4.75 29: 11.94 30: 12.83 31: 4.80 32: 17.31 33: 2.91 34: 4.62 35: 0.51 36: 19.34 37: 2.95 38: 27.14 39: 3.85 40: 9.63 41: 6.34 42: 3.20 43: 0.62 44: 2.30 45: 4.10 46: 12.71 47: 17.80 48: 32.40 49: 14.88 50: 52.54 51: 11.70 52: 5.51 53: 8.06 54: 12.88 55: 9.48 56: 27.12 57: 42.70 58: 7.97 59: 3.29 60: 25.19 61: 5.50 62: 39.70 63: 19.26 64: 28.49 65: 3.78 66: 29.25 67: 28.34 68: 9.61 69: 15.77 70: 11.90 71: 6.90 72: 24.15 73: 30.23 74: 11.77 75: 68.21 76: 0.71 77: 77.41 78:118.70 79: 92.78 80: 68.20 81:131.90 82: 56.25 83: 20.12 84: 47.07 85: 20.99 86: 47.07 87: 11.38 88: 47.62 89: 76.59 90: 12.17 91: 1.90 92: 11.23 93:134.63 94: 76.82 95: 20.35 96: 7.22 97: 3.58 98: 5.82 99: 24.61 100: 29.51 101:290.61 102: 35.38 103: 17.24 104: 15.03 105:175.78 106: 85.54 107: 7.82 108: 21.51 109: 45.32 110: 34.10 111: 9.90 112: 23.79 113:144.91 114: 12.87 115: 73.89 116: 31.80 117: 13.75 118: 3.32 119:****** 120: 68.97 121: 59.83 122:178.31 123: 14.27 124:116.34 125: 21.23 126: 24.14 127: 99.38 128: 94.41 129: 11.88 130: 7.15 131:118.74 132: 3.32 133: 5.90 134: 34.18 135: 17.83 136: 4.24 137: 62.84 138: 5.24 139: 35.08 140:124.35 141: 38.25 142:124.36 143: 42.23 144: 20.62 145: 21.02 146: 29.88 147:371.26 148:421.82 149:352.83 150:204.90 151: 12.93 152: 39.27 153: 76.58 154: 19.17 155:105.29 156:206.75 157: 66.32 158: 38.27 159:264.64 160:988.31 161:919.75 162: 23.58 163:197.16 164: 29.64 165:339.03 166:675.48 167:227.12 168: 90.51 169:****** 170: 71.52 171: 87.82 172:544.87 173: 47.67 174:410.89 175:395.23 176: 63.19 177: 93.59 178:297.07 179: 52.74 180:138.17 181:732.08 182:834.68 183:406.14 184:130.38 185:423.72 186:407.62 187:252.13 188:286.13 189: 25.78 190: 97.75 191:125.68 192:803.17 193:549.17 194:183.53 195:270.70 196:391.43 197:412.42 198:235.50 199:265.50 200: 5.14 201:220.46 202:179.76 203:****** 204:123.04 205: 7.52 206: 18.76 207: 5.27 208:382.99 209:193.61 210:125.77 211:663.68 212:695.71 213: 63.47 214:195.90 215: 76.15 216: 42.92 217: 0.58 218:154.44 219: 97.72 220: 41.23 221:206.02 222: 36.59 223:497.78 224: 9.47 225:471.85 226: 9.46 227:139.62 228:280.08 229: 23.58 230: 2.10 231: 38.26 232: 8.80 233: 5.81 234: 56.52 235:146.71 236: 44.70 237:****** 238:****** 239:372.31 240:401.04 241:****** 242:700.83 243:963.26 244:****** 245: 58.88 246: 51.61 247: 86.45 248:105.42 249: 33.27 250: 49.16 251:160.67 252:218.78 253: 16.50 254: 54.55 255: 51.32 256: 18.20 257: 45.92 258:103.02 259:167.25 260:359.95 261: 84.15 262: 7.52 263: 16.05 264:315.97 265:299.48 266: 8.15 267: 28.30 268:307.20 269: 15.39 270:132.29 271: 53.25 272:103.56 273: 57.68 274:104.51 275: 17.02 276: 37.29 277: 19.81 278: 22.15 279: 10.48 280:352.72 281:118.39 282: 18.79 283:106.17 284: 60.29 285:659.79 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: 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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 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 279 : : # 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 5.06 -2.79177 ( 0.01%) -1.73492 ( 99.99%) -1.73503 2 16.31 -2.09889 ( 1.12%) -1.38846 ( 98.88%) -1.39641 3 19.49 -1.99339 ( 2.25%) -1.33568 ( 97.75%) -1.35051 4 24.73 -1.85223 ( 5.65%) -1.26504 ( 94.35%) -1.29822 5 29.73 -1.74339 ( 11.11%) -1.21054 ( 88.89%) -1.26975 6 34.28 -1.65926 ( 18.09%) -1.16840 ( 81.91%) -1.25719 7 44.93 -1.49943 ( 39.46%) -1.08825 ( 60.54%) -1.25049 8 47.42 -1.46757 ( 44.72%) -1.07225 ( 55.28%) -1.24903 9 55.23 -1.37772 ( 59.81%) -1.02709 ( 40.19%) -1.23681 10 61.04 -1.31878 ( 68.96%) -0.99743 ( 31.04%) -1.21903 11 66.54 -1.26807 ( 75.83%) -0.97188 ( 24.17%) -1.19647 12 67.67 -1.25823 ( 77.03%) -0.96692 ( 22.97%) -1.19133 13 77.08 -1.18186 ( 84.95%) -0.92834 ( 15.05%) -1.14372 14 83.21 -1.13707 ( 88.47%) -0.90567 ( 11.53%) -1.11038 15 87.61 -1.10692 ( 90.41%) -0.89038 ( 9.59%) -1.08616 16 97.24 -1.04615 ( 93.47%) -0.85949 ( 6.53%) -1.03396 17 98.34 -1.03961 ( 93.74%) -0.85615 ( 6.26%) -1.02812 18 110.45 -0.97229 ( 95.97%) -0.82178 ( 4.03%) -0.96622 19 116.08 -0.94352 ( 96.67%) -0.80703 ( 3.33%) -0.93898 20 125.40 -0.89903 ( 97.54%) -0.78415 ( 2.46%) -0.89619 21 127.63 -0.88893 ( 97.70%) -0.77894 ( 2.30%) -0.88640 22 133.27 -0.86413 ( 98.06%) -0.76613 ( 1.94%) -0.86223 23 143.86 -0.82047 ( 98.56%) -0.74347 ( 1.44%) -0.81937 24 149.62 -0.79817 ( 98.77%) -0.73185 ( 1.23%) -0.79735 25 156.39 -0.77310 ( 98.97%) -0.71873 ( 1.03%) -0.77254 26 161.94 -0.75343 ( 99.10%) -0.70841 ( 0.90%) -0.75303 27 164.79 -0.74361 ( 99.16%) -0.70324 ( 0.84%) -0.74327 28 169.86 -0.72659 ( 99.25%) -0.69425 ( 0.75%) -0.72635 29 175.09 -0.70962 ( 99.34%) -0.68527 ( 0.66%) -0.70946 30 182.48 -0.68661 ( 99.44%) -0.67303 ( 0.56%) -0.68653 31 190.14 -0.66382 ( 99.52%) -0.66085 ( 0.48%) -0.66381 32 194.27 -0.65196 ( 99.56%) -0.65448 ( 0.44%) -0.65197 33 195.23 -0.64923 ( 99.57%) -0.65301 ( 0.43%) -0.64925 34 197.03 -0.64420 ( 99.59%) -0.65030 ( 0.41%) -0.64422 35 209.49 -0.61065 ( 99.68%) -0.63214 ( 0.32%) -0.61072 36 211.48 -0.60550 ( 99.69%) -0.62934 ( 0.31%) -0.60557 37 220.36 -0.58323 ( 99.74%) -0.61715 ( 0.26%) -0.58332 38 224.72 -0.57267 ( 99.76%) -0.61135 ( 0.24%) -0.57277 39 231.96 -0.55566 ( 99.78%) -0.60195 ( 0.22%) -0.55576 40 232.92 -0.55345 ( 99.79%) -0.60072 ( 0.21%) -0.55355 41 242.01 -0.53312 ( 99.82%) -0.58939 ( 0.18%) -0.53322 42 251.35 -0.51315 ( 99.84%) -0.57817 ( 0.16%) -0.51325 43 258.80 -0.49786 ( 99.86%) -0.56951 ( 0.14%) -0.49796 44 268.08 -0.47960 ( 99.88%) -0.55908 ( 0.12%) -0.47969 45 282.25 -0.45319 ( 99.90%) -0.54382 ( 0.10%) -0.45328 46 291.30 -0.43720 ( 99.91%) -0.53447 ( 0.09%) -0.43728 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.654E+23 31404.903 193.997 193.613 ROT 0.105E+09 888.752 2.981 39.676 INT 0.684E+31 32293.655 196.978 233.290 TR 0.232E+29 1481.254 4.968 46.011 TOT 33774.9089 201.9460 279.3008 1168.5947 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.538237E-01 0.770655E+00 0.132705E+00 0.637950E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -163.072536313611 Eh :: ::.................................................:: :: total energy -163.710486105602 Eh :: :: zero point energy 0.716830883258 Eh :: :: G(RRHO) w/o ZPVE -0.078881091267 Eh :: :: G(RRHO) contrib. 0.637949791991 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -163.710486105602 Eh | | TOTAL ENTHALPY -162.939831479034 Eh | | TOTAL FREE ENERGY -163.072536313611 Eh | | GRADIENT NORM 0.000278687594 Eh/α | | HOMO-LUMO GAP 0.297772579517 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:28.119 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 33.830 sec * cpu-time: 0 d, 0 h, 6 min, 37.948 sec * ratio c/w: 11.763 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.252 sec * cpu-time: 0 d, 0 h, 0 min, 2.986 sec * ratio c/w: 11.855 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.913 sec * cpu-time: 0 d, 0 h, 3 min, 9.884 sec * ratio c/w: 11.933 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 17.398 sec * cpu-time: 0 d, 0 h, 3 min, 22.595 sec * ratio c/w: 11.645 speedup