----------------------------------------------------------- | ===================== | | 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 12:27:11.567 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 119 2 fragment masses (1/2) : 1049.95 28.01 CMA distance (Bohr) : 11.724 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 346 : : # atomic orbitals 345 : : # shells 195 : : # electrons 375 : : 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 -210.9810128 -0.210981E+03 0.638E+00 1.03 0.0 T 2 -209.2757812 0.170523E+01 0.818E+00 0.18 1.0 T 3 -212.1433602 -0.286758E+01 0.303E+00 1.35 1.0 T 4 -212.2759457 -0.132586E+00 0.243E+00 0.67 1.0 T 5 -212.2733677 0.257806E-02 0.113E+00 0.01 1.0 T 6 -212.2707009 0.266681E-02 0.117E+00 0.96 1.0 T 7 -212.3613327 -0.906319E-01 0.339E-01 0.46 1.0 T 8 -212.3735300 -0.121973E-01 0.192E-01 0.15 1.0 T 9 -212.3734503 0.797200E-04 0.177E-01 0.07 1.0 T 10 -212.3738522 -0.401887E-03 0.123E-01 0.14 1.0 T 11 -212.3545091 0.193431E-01 0.397E-01 0.01 1.0 T 12 -212.3746603 -0.201513E-01 0.469E-02 0.10 1.0 T 13 -212.3745975 0.628572E-04 0.414E-02 0.10 1.0 T 14 -212.3747425 -0.144981E-03 0.236E-02 0.09 1.0 T 15 -212.3748070 -0.645015E-04 0.581E-03 0.09 1.6 T 16 -212.3748100 -0.302134E-05 0.260E-03 0.09 3.5 T 17 -212.3748104 -0.395981E-06 0.187E-03 0.09 4.9 T 18 -212.3748105 -0.122775E-06 0.151E-03 0.09 6.0 T 19 -212.3748106 -0.137083E-06 0.540E-04 0.09 16.8 T 20 -212.3748107 -0.161803E-07 0.482E-04 0.09 18.8 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8388778 -22.8270 ... ... ... ... 182 2.0000 -0.3932741 -10.7015 183 2.0000 -0.3721440 -10.1266 184 2.0000 -0.3672162 -9.9925 185 2.0000 -0.3597480 -9.7892 186 2.0000 -0.3511499 -9.5553 187 1.9931 -0.3150089 -8.5718 188 0.8668 -0.3055395 -8.3142 (HOMO) 189 0.1367 -0.3020620 -8.2195 (LUMO) 190 0.0034 -0.2984184 -8.1204 191 0.0001 -0.2945854 -8.0161 192 -0.2700641 -7.3488 193 -0.2645360 -7.1984 ... ... ... 345 1.1991407 32.6303 ------------------------------------------------------------- HL-Gap 0.0034775 Eh 0.0946 eV Fermi-level -0.3070506 Eh -8.3553 eV SCC (total) 0 d, 0 h, 0 min, 0.525 sec SCC setup ... 0 min, 0.005 sec ( 0.907%) Dispersion ... 0 min, 0.005 sec ( 1.046%) classical contributions ... 0 min, 0.000 sec ( 0.069%) integral evaluation ... 0 min, 0.018 sec ( 3.398%) iterations ... 0 min, 0.414 sec ( 78.893%) molecular gradient ... 0 min, 0.080 sec ( 15.271%) printout ... 0 min, 0.002 sec ( 0.403%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -209.746714895197 Eh :: :: total w/o Gsasa/hb -209.690978666375 Eh :: :: gradient norm 0.098879819275 Eh/a0 :: :: HOMO-LUMO gap 0.094628505513 eV :: ::.................................................:: :: SCC energy -212.374810665540 Eh :: :: -> isotropic ES 0.340128023194 Eh :: :: -> anisotropic ES 0.004199309464 Eh :: :: -> anisotropic XC 0.092087279797 Eh :: :: -> dispersion -0.187302988285 Eh :: :: -> Gsolv -0.091922497660 Eh :: :: -> Gelec -0.036186268838 Eh :: :: -> Gsasa -0.060260108694 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.615196389151 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 363 : : ANC micro-cycles 20 : : degrees of freedom 357 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9959450505941669E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010037 0.010094 0.010170 0.010204 0.010256 0.010304 0.010351 0.010416 0.010503 0.010619 0.010783 Highest eigenvalues 2.119972 2.134492 2.244644 2.249051 2.249585 2.318083 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -212.3748107 -0.212375E+03 0.137E-04 0.09 0.0 T 2 -212.3748105 0.139570E-06 0.108E-03 0.09 8.5 T 3 -212.3748107 -0.139469E-06 0.124E-04 0.09 73.2 T 4 -212.3748107 -0.238455E-08 0.663E-05 0.09 137.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.079 sec * total energy : -209.7467149 Eh change -0.2554955E-07 Eh gradient norm : 0.0988760 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4343526 α lambda -0.2531769E-01 maximum displ.: 0.1559074 α in ANC's #90, #81, #77, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -212.5012463 -0.212501E+03 0.325E-01 0.03 0.0 T 2 -212.4773948 0.238516E-01 0.711E-01 0.50 1.0 T 3 -212.5046533 -0.272586E-01 0.200E-01 0.24 1.0 T 4 -212.5090713 -0.441799E-02 0.903E-02 0.12 1.0 T 5 -212.5089962 0.750956E-04 0.852E-02 0.07 1.0 T 6 -212.5095316 -0.535359E-03 0.351E-02 0.09 1.0 T 7 -212.5078040 0.172759E-02 0.114E-01 0.06 1.0 T 8 -212.5095558 -0.175179E-02 0.143E-02 0.09 1.0 T 9 -212.5095618 -0.605430E-05 0.137E-02 0.10 1.0 T 10 -212.5095578 0.399787E-05 0.129E-02 0.10 1.0 T 11 -212.5095789 -0.210653E-04 0.301E-03 0.09 3.0 T 12 -212.5095797 -0.815252E-06 0.942E-04 0.09 9.6 T 13 -212.5095798 -0.622143E-07 0.367E-04 0.09 24.8 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.079 sec * total energy : -209.7651405 Eh change -0.1842555E-01 Eh gradient norm : 0.0420832 Eh/α predicted -0.1504714E-01 ( -18.34%) displ. norm : 0.4682236 α lambda -0.1093793E-01 maximum displ.: 0.1551059 α in ANC's #81, #90, #77, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -212.5770326 -0.212577E+03 0.362E-01 0.03 0.0 T 2 -212.5506192 0.264135E-01 0.742E-01 0.52 1.0 T 3 -212.5821560 -0.315368E-01 0.196E-01 0.24 1.0 T 4 -212.5866274 -0.447137E-02 0.910E-02 0.12 1.0 T 5 -212.5871862 -0.558836E-03 0.565E-02 0.08 1.0 T 6 -212.5872204 -0.342427E-04 0.285E-02 0.08 1.0 T 7 -212.5858496 0.137079E-02 0.959E-02 0.06 1.0 T 8 -212.5871706 -0.132096E-02 0.233E-02 0.08 1.0 T 9 -212.5872063 -0.356718E-04 0.212E-02 0.09 1.0 T 10 -212.5872581 -0.518206E-04 0.849E-03 0.09 1.1 T 11 -212.5872680 -0.991006E-05 0.143E-03 0.09 6.4 T 12 -212.5872679 0.608300E-07 0.966E-04 0.09 9.4 T 13 -212.5872679 0.766278E-09 0.910E-04 0.09 10.0 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.079 sec * total energy : -209.7712724 Eh change -0.6131902E-02 Eh gradient norm : 0.0195199 Eh/α predicted -0.6670992E-02 ( 8.79%) displ. norm : 0.3978163 α lambda -0.3229754E-02 maximum displ.: 0.1492238 α in ANC's #34, #39, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -212.5828373 -0.212583E+03 0.331E-01 0.02 0.0 T 2 -212.5592440 0.235934E-01 0.666E-01 0.57 1.0 T 3 -212.5860457 -0.268017E-01 0.226E-01 0.27 1.0 T 4 -212.5925996 -0.655394E-02 0.972E-02 0.12 1.0 T 5 -212.5917308 0.868804E-03 0.116E-01 0.05 1.0 T 6 -212.5932727 -0.154185E-02 0.305E-02 0.08 1.0 T 7 -212.5920528 0.121992E-02 0.906E-02 0.06 1.0 T 8 -212.5933047 -0.125188E-02 0.120E-02 0.08 1.0 T 9 -212.5932824 0.222931E-04 0.170E-02 0.09 1.0 T 10 -212.5933076 -0.252586E-04 0.978E-03 0.09 1.0 T 11 -212.5933221 -0.145105E-04 0.220E-03 0.08 4.1 T 12 -212.5933225 -0.363532E-06 0.735E-04 0.08 12.4 T 13 -212.5933224 0.796233E-07 0.101E-03 0.08 9.0 T 14 -212.5933225 -0.124033E-06 0.215E-04 0.08 42.2 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.079 sec * total energy : -209.7711861 Eh change 0.8625081E-04 Eh gradient norm : 0.0404600 Eh/α predicted -0.1870444E-02 (*******%) displ. norm : 0.4325386 α lambda -0.6754773E-02 maximum displ.: 0.1543153 α in ANC's #34, #35, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -212.5694654 -0.212569E+03 0.493E-01 0.02 0.0 T 2 -212.5381622 0.313032E-01 0.108E+00 0.72 1.0 T 3 -212.5788286 -0.406665E-01 0.340E-01 0.36 1.0 T 4 -212.5888672 -0.100385E-01 0.229E-01 0.20 1.0 T 5 -212.5898943 -0.102711E-02 0.194E-01 0.15 1.0 T 6 -212.5721970 0.176972E-01 0.380E-01 0.02 1.0 T 7 -212.5934443 -0.212472E-01 0.922E-02 0.06 1.0 T 8 -212.5940532 -0.608921E-03 0.372E-02 0.06 1.0 T 9 -212.5940207 0.325030E-04 0.419E-02 0.09 1.0 T 10 -212.5941318 -0.111139E-03 0.311E-02 0.08 1.0 T 11 -212.5942366 -0.104745E-03 0.161E-02 0.08 1.0 T 12 -212.5942729 -0.362915E-04 0.267E-03 0.07 3.4 T 13 -212.5942731 -0.232031E-06 0.232E-03 0.07 3.9 T 14 -212.5942739 -0.783852E-06 0.284E-04 0.07 32.0 T 15 -212.5942738 0.362376E-07 0.480E-04 0.07 19.0 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.079 sec * total energy : -209.7740343 Eh change -0.2848135E-02 Eh gradient norm : 0.0214163 Eh/α predicted -0.4009270E-02 ( 40.77%) displ. norm : 0.2531125 α lambda -0.1748080E-02 maximum displ.: 0.0979801 α in ANC's #17, #12, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -212.5958386 -0.212596E+03 0.157E-01 0.11 0.0 T 2 -212.4953282 0.100510E+00 0.869E-01 0.15 1.0 T 3 -212.5938093 -0.984811E-01 0.171E-01 0.15 1.0 T 4 -212.5971638 -0.335451E-02 0.422E-02 0.07 1.0 T 5 -212.5971479 0.159152E-04 0.382E-02 0.08 1.0 T 6 -212.5972911 -0.143241E-03 0.191E-02 0.08 1.0 T 7 -212.5972925 -0.137807E-05 0.167E-02 0.07 1.0 T 8 -212.5973335 -0.409954E-04 0.449E-03 0.07 2.0 T 9 -212.5973292 0.430761E-05 0.659E-03 0.08 1.4 T 10 -212.5973357 -0.653034E-05 0.193E-03 0.08 4.7 T 11 -212.5973360 -0.253420E-06 0.867E-04 0.08 10.5 T 12 -212.5973361 -0.958993E-07 0.286E-04 0.08 31.8 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.079 sec * total energy : -209.7749652 Eh change -0.9309376E-03 Eh gradient norm : 0.0135114 Eh/α predicted -0.9300432E-03 ( -0.10%) displ. norm : 0.3451857 α lambda -0.1117393E-02 maximum displ.: 0.1216578 α in ANC's #17, #10, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -212.5962894 -0.212596E+03 0.137E-01 0.05 0.0 T 2 -212.5828446 0.134448E-01 0.392E-01 0.34 1.0 T 3 -212.5960668 -0.132222E-01 0.112E-01 0.13 1.0 T 4 -212.5977176 -0.165080E-02 0.566E-02 0.06 1.0 T 5 -212.5979498 -0.232154E-03 0.476E-02 0.08 1.0 T 6 -212.5980321 -0.822990E-04 0.244E-02 0.07 1.0 T 7 -212.5980496 -0.175721E-04 0.193E-02 0.07 1.0 T 8 -212.5981019 -0.522867E-04 0.349E-03 0.07 2.6 T 9 -212.5980977 0.424150E-05 0.582E-03 0.07 1.6 T 10 -212.5981033 -0.565995E-05 0.112E-03 0.07 8.1 T 11 -212.5981035 -0.128502E-06 0.419E-04 0.07 21.7 T 12 -212.5981035 0.930726E-08 0.384E-04 0.07 23.7 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.079 sec * total energy : -209.7757784 Eh change -0.8131672E-03 Eh gradient norm : 0.0070320 Eh/α predicted -0.6252719E-03 ( -23.11%) displ. norm : 0.4285723 α lambda -0.7943423E-03 maximum displ.: 0.1461571 α in ANC's #17, #10, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -212.5943600 -0.212594E+03 0.102E-01 0.05 0.0 T 2 -212.5835554 0.108045E-01 0.321E-01 0.28 1.0 T 3 -212.5946031 -0.110477E-01 0.700E-02 0.10 1.0 T 4 -212.5938442 0.758938E-03 0.914E-02 0.04 1.0 T 5 -212.5949773 -0.113317E-02 0.598E-02 0.09 1.0 T 6 -212.5952643 -0.286970E-03 0.138E-02 0.07 1.0 T 7 -212.5952791 -0.147541E-04 0.521E-03 0.07 1.7 T 8 -212.5952794 -0.345339E-06 0.182E-03 0.07 5.0 T 9 -212.5952790 0.409012E-06 0.207E-03 0.07 4.4 T 10 -212.5952795 -0.469552E-06 0.592E-04 0.07 15.4 T 11 -212.5952794 0.322344E-07 0.567E-04 0.07 16.0 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -209.7763399 Eh change -0.5615612E-03 Eh gradient norm : 0.0088368 Eh/α predicted -0.4701263E-03 ( -16.28%) displ. norm : 0.3779237 α lambda -0.4720667E-03 maximum displ.: 0.1370426 α in ANC's #10, #12, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -212.5957150 -0.212596E+03 0.600E-02 0.06 0.0 T 2 -212.5913592 0.435572E-02 0.193E-01 0.15 1.0 T 3 -212.5955547 -0.419547E-02 0.588E-02 0.06 1.0 T 4 -212.5955940 -0.392729E-04 0.508E-02 0.08 1.0 T 5 -212.5951938 0.400176E-03 0.604E-02 0.05 1.0 T 6 -212.5958462 -0.652416E-03 0.871E-03 0.07 1.0 T 7 -212.5958547 -0.846625E-05 0.503E-03 0.07 1.8 T 8 -212.5958564 -0.168346E-05 0.293E-03 0.07 3.1 T 9 -212.5958568 -0.440599E-06 0.226E-03 0.07 4.0 T 10 -212.5958576 -0.763016E-06 0.880E-04 0.07 10.3 T 11 -212.5958577 -0.114622E-06 0.235E-04 0.07 38.7 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.079 sec * total energy : -209.7766998 Eh change -0.3598841E-03 Eh gradient norm : 0.0068350 Eh/α predicted -0.2697469E-03 ( -25.05%) displ. norm : 0.4273859 α lambda -0.4528649E-03 maximum displ.: 0.1695720 α in ANC's #10, #12, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -212.5975321 -0.212598E+03 0.643E-02 0.08 0.0 T 2 -212.5908934 0.663867E-02 0.220E-01 0.02 1.0 T 3 -212.5961483 -0.525489E-02 0.102E-01 0.11 1.0 T 4 -212.5975888 -0.144056E-02 0.464E-02 0.07 1.0 T 5 -212.5973769 0.211965E-03 0.352E-02 0.06 1.0 T 6 -212.5975858 -0.208875E-03 0.118E-02 0.07 1.0 T 7 -212.5976070 -0.212903E-04 0.421E-03 0.07 2.2 T 8 -212.5976090 -0.196058E-05 0.134E-03 0.07 6.8 T 9 -212.5976082 0.841659E-06 0.220E-03 0.07 4.1 T 10 -212.5976091 -0.922848E-06 0.401E-04 0.07 22.7 T 11 -212.5976091 -0.170760E-07 0.141E-04 0.07 64.5 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -209.7770509 Eh change -0.3511050E-03 Eh gradient norm : 0.0052101 Eh/α predicted -0.2677956E-03 ( -23.73%) displ. norm : 0.4472324 α lambda -0.4195637E-03 maximum displ.: 0.1920188 α in ANC's #10, #14, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -212.5986059 -0.212599E+03 0.882E-02 0.09 0.0 T 2 -212.5482003 0.504055E-01 0.579E-01 0.07 1.0 T 3 -212.5980695 -0.498691E-01 0.836E-02 0.10 1.0 T 4 -212.5989273 -0.857839E-03 0.514E-02 0.06 1.0 T 5 -212.5989917 -0.643830E-04 0.284E-02 0.06 1.0 T 6 -212.5990343 -0.425751E-04 0.124E-02 0.08 1.0 T 7 -212.5990591 -0.248052E-04 0.347E-03 0.07 2.6 T 8 -212.5990598 -0.718757E-06 0.208E-03 0.07 4.4 T 9 -212.5990601 -0.273329E-06 0.136E-03 0.07 6.7 T 10 -212.5990600 0.856858E-07 0.124E-03 0.07 7.3 T 11 -212.5990603 -0.306163E-06 0.174E-04 0.07 52.3 T 12 -212.5990603 -0.305323E-08 0.119E-04 0.07 76.4 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.080 sec * total energy : -209.7773710 Eh change -0.3201212E-03 Eh gradient norm : 0.0054201 Eh/α predicted -0.2517442E-03 ( -21.36%) displ. norm : 0.4363454 α lambda -0.3445554E-03 maximum displ.: 0.1955647 α in ANC's #10, #14, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -212.5995339 -0.212600E+03 0.836E-02 0.09 0.0 T 2 -212.5468181 0.527158E-01 0.586E-01 0.07 1.0 T 3 -212.5995270 -0.527089E-01 0.615E-02 0.09 1.0 T 4 -212.5997474 -0.220410E-03 0.509E-02 0.06 1.0 T 5 -212.5999745 -0.227141E-03 0.219E-02 0.07 1.0 T 6 -212.5999841 -0.952875E-05 0.983E-03 0.08 1.0 T 7 -212.5999956 -0.115575E-04 0.327E-03 0.07 2.8 T 8 -212.5999966 -0.942208E-06 0.197E-03 0.07 4.6 T 9 -212.5999969 -0.303054E-06 0.131E-03 0.07 6.9 T 10 -212.5999969 -0.606362E-07 0.844E-04 0.07 10.8 T 11 -212.5999971 -0.129998E-06 0.158E-04 0.07 57.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -209.7776354 Eh change -0.2643594E-03 Eh gradient norm : 0.0061219 Eh/α predicted -0.2050830E-03 ( -22.42%) displ. norm : 0.4384067 α lambda -0.3195053E-03 maximum displ.: 0.2128939 α in ANC's #10, #14, #24, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -212.5996358 -0.212600E+03 0.852E-02 0.09 0.0 T 2 -212.5428539 0.567819E-01 0.610E-01 0.07 1.0 T 3 -212.5996262 -0.567723E-01 0.629E-02 0.10 1.0 T 4 -212.5998371 -0.210816E-03 0.539E-02 0.06 1.0 T 5 -212.6001121 -0.275049E-03 0.229E-02 0.07 1.0 T 6 -212.6001204 -0.829956E-05 0.108E-02 0.08 1.0 T 7 -212.6001343 -0.138504E-04 0.427E-03 0.07 2.1 T 8 -212.6001368 -0.253941E-05 0.183E-03 0.07 5.0 T 9 -212.6001367 0.786378E-07 0.174E-03 0.07 5.2 T 10 -212.6001370 -0.308720E-06 0.769E-04 0.07 11.8 T 11 -212.6001371 -0.108148E-06 0.272E-04 0.07 33.4 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -209.7778853 Eh change -0.2499236E-03 Eh gradient norm : 0.0055691 Eh/α predicted -0.1904594E-03 ( -23.79%) displ. norm : 0.4872454 α lambda -0.3591951E-03 maximum displ.: 0.2365605 α in ANC's #10, #14, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -212.6005674 -0.212601E+03 0.727E-02 0.09 0.0 T 2 -212.5771273 0.234401E-01 0.383E-01 0.02 1.0 T 3 -212.6005161 -0.233889E-01 0.607E-02 0.09 1.0 T 4 -212.6004778 0.383871E-04 0.558E-02 0.09 1.0 T 5 -212.6006924 -0.214606E-03 0.206E-02 0.07 1.0 T 6 -212.6007592 -0.668409E-04 0.839E-03 0.08 1.1 T 7 -212.6007631 -0.388691E-05 0.594E-03 0.08 1.5 T 8 -212.6007688 -0.566538E-05 0.122E-03 0.08 7.5 T 9 -212.6007687 0.189037E-07 0.973E-04 0.08 9.3 T 10 -212.6007687 0.159636E-07 0.652E-04 0.08 13.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.079 sec * total energy : -209.7781665 Eh change -0.2811967E-03 Eh gradient norm : 0.0062766 Eh/α predicted -0.2222370E-03 ( -20.97%) displ. norm : 0.5283683 α lambda -0.4078739E-03 maximum displ.: 0.2766832 α in ANC's #10, #8, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -212.5993995 -0.212599E+03 0.770E-02 0.09 0.0 T 2 -212.5717232 0.276763E-01 0.429E-01 0.03 1.0 T 3 -212.5992256 -0.275024E-01 0.602E-02 0.09 1.0 T 4 -212.5992343 -0.872396E-05 0.565E-02 0.06 1.0 T 5 -212.5995630 -0.328716E-03 0.238E-02 0.08 1.0 T 6 -212.5996166 -0.535728E-04 0.103E-02 0.08 1.0 T 7 -212.5996311 -0.145551E-04 0.305E-03 0.08 3.0 T 8 -212.5996317 -0.519758E-06 0.241E-03 0.08 3.8 T 9 -212.5996324 -0.715963E-06 0.125E-03 0.08 7.3 T 10 -212.5996325 -0.139369E-06 0.525E-04 0.08 17.3 T 11 -212.5996325 -0.289779E-07 0.220E-04 0.08 41.4 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.079 sec * total energy : -209.7784862 Eh change -0.3196690E-03 Eh gradient norm : 0.0055027 Eh/α predicted -0.2608733E-03 ( -18.39%) displ. norm : 0.5804482 α lambda -0.4415812E-03 maximum displ.: 0.2965254 α in ANC's #10, #8, #35, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -212.5988943 -0.212599E+03 0.727E-02 0.08 0.0 T 2 -212.5967868 0.210746E-02 0.120E-01 0.04 1.0 T 3 -212.5965912 0.195655E-03 0.135E-01 0.13 1.0 T 4 -212.5985283 -0.193712E-02 0.644E-02 0.09 1.0 T 5 -212.5988347 -0.306431E-03 0.264E-02 0.07 1.0 T 6 -212.5988854 -0.506946E-04 0.175E-02 0.08 1.0 T 7 -212.5989314 -0.459563E-04 0.735E-03 0.08 1.2 T 8 -212.5989388 -0.741927E-05 0.196E-03 0.08 4.6 T 9 -212.5989387 0.258849E-07 0.147E-03 0.08 6.2 T 10 -212.5989390 -0.302087E-06 0.485E-04 0.08 18.7 T 11 -212.5989390 0.361139E-07 0.669E-04 0.08 13.6 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -209.7788464 Eh change -0.3601728E-03 Eh gradient norm : 0.0073902 Eh/α predicted -0.2951815E-03 ( -18.04%) displ. norm : 0.5625322 α lambda -0.5282991E-03 maximum displ.: 0.2897904 α in ANC's #10, #8, #35, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -212.6021958 -0.212602E+03 0.670E-02 0.08 0.0 T 2 -212.6015042 0.691584E-03 0.789E-02 0.06 1.0 T 3 -212.5994775 0.202671E-02 0.141E-01 0.14 1.0 T 4 -212.6021194 -0.264192E-02 0.500E-02 0.09 1.0 T 5 -212.6022035 -0.841285E-04 0.134E-02 0.07 1.0 T 6 -212.6022085 -0.495541E-05 0.757E-03 0.08 1.2 T 7 -212.6022150 -0.649840E-05 0.322E-03 0.08 2.8 T 8 -212.6022158 -0.785366E-06 0.131E-03 0.08 6.9 T 9 -212.6022158 -0.523371E-07 0.615E-04 0.08 14.8 T 10 -212.6022157 0.131929E-06 0.865E-04 0.08 10.5 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -209.7792507 Eh change -0.4043560E-03 Eh gradient norm : 0.0085000 Eh/α predicted -0.3477391E-03 ( -14.00%) displ. norm : 0.7159731 α lambda -0.6453078E-03 maximum displ.: 0.3835377 α in ANC's #10, #35, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -212.5934594 -0.212593E+03 0.880E-02 0.09 0.0 T 2 -212.5808299 0.126296E-01 0.290E-01 0.01 1.0 T 3 -212.5924317 -0.116018E-01 0.107E-01 0.11 1.0 T 4 -212.5934207 -0.989011E-03 0.709E-02 0.09 1.0 T 5 -212.5934924 -0.716812E-04 0.342E-02 0.09 1.0 T 6 -212.5935743 -0.818779E-04 0.102E-02 0.08 1.0 T 7 -212.5935888 -0.145596E-04 0.259E-03 0.08 3.5 T 8 -212.5935863 0.257156E-05 0.391E-03 0.08 2.3 T 9 -212.5935883 -0.207931E-05 0.170E-03 0.08 5.4 T 10 -212.5935889 -0.550731E-06 0.700E-04 0.08 13.0 T 11 -212.5935889 -0.569461E-07 0.174E-04 0.08 52.3 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -209.7796092 Eh change -0.3585377E-03 Eh gradient norm : 0.0147966 Eh/α predicted -0.4880582E-03 ( 36.12%) displ. norm : 0.3629223 α lambda -0.8635811E-03 maximum displ.: 0.1093143 α in ANC's #10, #20, #29, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -212.6056172 -0.212606E+03 0.718E-02 0.08 0.0 T 2 -212.6039178 0.169949E-02 0.123E-01 0.05 1.0 T 3 -212.6028953 0.102246E-02 0.145E-01 0.14 1.0 T 4 -212.6056400 -0.274467E-02 0.325E-02 0.08 1.0 T 5 -212.6056412 -0.127488E-05 0.197E-02 0.07 1.0 T 6 -212.6056638 -0.225936E-04 0.872E-03 0.08 1.0 T 7 -212.6056678 -0.396870E-05 0.528E-03 0.08 1.7 T 8 -212.6056707 -0.287566E-05 0.120E-03 0.08 7.5 T 9 -212.6056706 0.922003E-07 0.134E-03 0.08 6.8 T 10 -212.6056708 -0.204340E-06 0.299E-04 0.08 30.4 T 11 -212.6056708 -0.112684E-08 0.139E-04 0.08 65.3 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.079 sec * total energy : -209.7800653 Eh change -0.4560520E-03 Eh gradient norm : 0.0111364 Eh/α predicted -0.4886635E-03 ( 7.15%) displ. norm : 0.5507878 α lambda -0.7393756E-03 maximum displ.: 0.2892618 α in ANC's #10, #8, #35, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -212.6047591 -0.212605E+03 0.729E-02 0.10 0.0 T 2 -212.5718724 0.328866E-01 0.457E-01 0.03 1.0 T 3 -212.6049087 -0.330362E-01 0.519E-02 0.09 1.0 T 4 -212.6049053 0.339055E-05 0.410E-02 0.09 1.0 T 5 -212.6049712 -0.659504E-04 0.284E-02 0.07 1.0 T 6 -212.6050387 -0.674455E-04 0.434E-03 0.08 2.1 T 7 -212.6050356 0.305894E-05 0.520E-03 0.08 1.7 T 8 -212.6050398 -0.417429E-05 0.131E-03 0.08 6.9 T 9 -212.6050398 -0.156870E-07 0.802E-04 0.08 11.3 T 10 -212.6050398 -0.460150E-08 0.669E-04 0.08 13.6 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.079 sec * total energy : -209.7806262 Eh change -0.5608924E-03 Eh gradient norm : 0.0112989 Eh/α predicted -0.4818418E-03 ( -14.09%) displ. norm : 0.5793055 α lambda -0.9194565E-03 maximum displ.: 0.3013899 α in ANC's #10, #8, #24, ... * RMSD in coord.: 0.6163730 α energy gain -0.3391130E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0000088768899212E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010029 0.010106 0.010188 0.010227 0.010251 0.010384 0.010441 0.010504 0.010620 0.010770 0.010798 Highest eigenvalues 2.200879 2.212936 2.340476 2.348474 2.350255 2.453490 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -212.6026599 -0.212603E+03 0.837E-02 0.10 0.0 T 2 -212.5568915 0.457684E-01 0.543E-01 0.05 1.0 T 3 -212.6028477 -0.459562E-01 0.614E-02 0.10 1.0 T 4 -212.6030332 -0.185474E-03 0.349E-02 0.09 1.0 T 5 -212.6030164 0.167586E-04 0.276E-02 0.09 1.0 T 6 -212.6030410 -0.245619E-04 0.468E-03 0.08 1.9 T 7 -212.6030412 -0.252578E-06 0.396E-03 0.08 2.3 T 8 -212.6030420 -0.746604E-06 0.113E-03 0.08 8.1 T 9 -212.6030419 0.442012E-07 0.909E-04 0.08 10.0 T 10 -212.6030420 -0.841480E-07 0.348E-04 0.08 26.1 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.079 sec * total energy : -209.7813041 Eh change -0.6778912E-03 Eh gradient norm : 0.0122890 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1289002 α lambda -0.5552682E-03 maximum displ.: 0.0369874 α in ANC's #49, #24, #36, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -212.6051484 -0.212605E+03 0.304E-02 0.08 0.0 T 2 -212.6046459 0.502478E-03 0.620E-02 0.10 1.0 T 3 -212.6046119 0.340169E-04 0.649E-02 0.06 1.0 T 4 -212.6051637 -0.551863E-03 0.173E-02 0.08 1.0 T 5 -212.6051444 0.193512E-04 0.134E-02 0.09 1.0 T 6 -212.6051608 -0.163813E-04 0.589E-03 0.08 1.5 T 7 -212.6051646 -0.382437E-05 0.237E-03 0.08 3.8 T 8 -212.6051656 -0.980687E-06 0.641E-04 0.08 14.2 T 9 -212.6051654 0.169644E-06 0.104E-03 0.08 8.8 T 10 -212.6051656 -0.174242E-06 0.275E-04 0.08 33.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.080 sec * total energy : -209.7817488 Eh change -0.4446869E-03 Eh gradient norm : 0.0049516 Eh/α predicted -0.2822488E-03 ( -36.53%) displ. norm : 0.3997672 α lambda -0.1046735E-02 maximum displ.: 0.1230971 α in ANC's #36, #24, #34, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -212.6069763 -0.212607E+03 0.740E-02 0.08 0.0 T 2 -212.6069423 0.340111E-04 0.797E-02 0.09 1.0 T 3 -212.6066917 0.250618E-03 0.524E-02 0.07 1.0 T 4 -212.6043523 0.233943E-02 0.139E-01 0.15 1.0 T 5 -212.6064885 -0.213620E-02 0.517E-02 0.11 1.0 T 6 -212.6070037 -0.515259E-03 0.563E-03 0.08 1.6 T 7 -212.6070039 -0.231196E-06 0.500E-03 0.08 1.8 T 8 -212.6070062 -0.226381E-05 0.137E-03 0.08 6.6 T 9 -212.6070062 0.110592E-08 0.100E-03 0.08 9.1 T 10 -212.6070063 -0.663247E-07 0.552E-04 0.08 16.5 T 11 -212.6070063 0.172901E-08 0.439E-04 0.08 20.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -209.7824775 Eh change -0.7286959E-03 Eh gradient norm : 0.0121563 Eh/α predicted -0.6070631E-03 ( -16.69%) displ. norm : 0.6881289 α lambda -0.1736428E-02 maximum displ.: 0.2385318 α in ANC's #36, #49, #34, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -212.6010752 -0.212601E+03 0.169E-01 0.08 0.0 T 2 -212.6000171 0.105812E-02 0.241E-01 0.11 1.0 T 3 -212.5942728 0.574427E-02 0.229E-01 0.03 1.0 T 4 -212.5977536 -0.348084E-02 0.178E-01 0.16 1.0 T 5 -212.6005525 -0.279884E-02 0.750E-02 0.11 1.0 T 6 -212.6010121 -0.459652E-03 0.412E-02 0.10 1.0 T 7 -212.6012747 -0.262535E-03 0.910E-03 0.08 1.0 T 8 -212.6012669 0.775619E-05 0.797E-03 0.08 1.1 T 9 -212.6012731 -0.617101E-05 0.437E-03 0.08 2.1 T 10 -212.6012760 -0.296179E-05 0.130E-03 0.08 7.0 T 11 -212.6012762 -0.176874E-06 0.477E-04 0.08 19.1 T 12 -212.6012762 0.206049E-07 0.485E-04 0.08 18.7 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.080 sec * total energy : -209.7824914 Eh change -0.1391594E-04 Eh gradient norm : 0.0347469 Eh/α predicted -0.1279334E-02 (9093.30%) displ. norm : 0.1440781 α lambda -0.2145291E-02 maximum displ.: 0.0715224 α in ANC's #43, #41, #40, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -212.6045829 -0.212605E+03 0.105E-01 0.07 0.0 T 2 -212.5993256 0.525726E-02 0.261E-01 0.19 1.0 T 3 -212.6032550 -0.392935E-02 0.113E-01 0.05 1.0 T 4 -212.6034823 -0.227301E-03 0.103E-01 0.12 1.0 T 5 -212.6048054 -0.132309E-02 0.320E-02 0.07 1.0 T 6 -212.6049336 -0.128218E-03 0.143E-02 0.08 1.0 T 7 -212.6049196 0.139453E-04 0.118E-02 0.08 1.0 T 8 -212.6049408 -0.211754E-04 0.178E-03 0.08 5.1 T 9 -212.6049411 -0.297184E-06 0.106E-03 0.08 8.6 T 10 -212.6049410 0.698160E-07 0.886E-04 0.08 10.3 T 11 -212.6049411 -0.649541E-07 0.689E-04 0.08 13.2 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.079 sec * total energy : -209.7838042 Eh change -0.1312768E-02 Eh gradient norm : 0.0177221 Eh/α predicted -0.1094914E-02 ( -16.60%) displ. norm : 0.2252494 α lambda -0.9437458E-03 maximum displ.: 0.0724876 α in ANC's #24, #36, #34, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -212.6069316 -0.212607E+03 0.512E-02 0.09 0.0 T 2 -212.5971583 0.977329E-02 0.266E-01 0.02 1.0 T 3 -212.6064844 -0.932616E-02 0.666E-02 0.10 1.0 T 4 -212.6069979 -0.513421E-03 0.250E-02 0.08 1.0 T 5 -212.6070093 -0.114874E-04 0.208E-02 0.08 1.0 T 6 -212.6070246 -0.152454E-04 0.732E-03 0.08 1.2 T 7 -212.6070301 -0.554881E-05 0.390E-03 0.08 2.3 T 8 -212.6070330 -0.283615E-05 0.890E-04 0.08 10.2 T 9 -212.6070330 -0.729367E-07 0.711E-04 0.08 12.8 T 10 -212.6070331 -0.219025E-07 0.320E-04 0.08 28.4 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -209.7845111 Eh change -0.7069483E-03 Eh gradient norm : 0.0080883 Eh/α predicted -0.4958153E-03 ( -29.87%) displ. norm : 0.6171303 α lambda -0.1102963E-02 maximum displ.: 0.2017769 α in ANC's #36, #24, #34, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -212.6017769 -0.212602E+03 0.830E-02 0.09 0.0 T 2 -212.6016308 0.146131E-03 0.734E-02 0.07 1.0 T 3 -212.6001367 0.149413E-02 0.117E-01 0.13 1.0 T 4 -212.5996436 0.493078E-03 0.128E-01 0.05 1.0 T 5 -212.6014550 -0.181144E-02 0.523E-02 0.10 1.0 T 6 -212.6017744 -0.319397E-03 0.150E-02 0.09 1.0 T 7 -212.6018059 -0.314588E-04 0.333E-03 0.08 2.7 T 8 -212.6018043 0.159358E-05 0.317E-03 0.08 2.9 T 9 -212.6018038 0.482177E-06 0.339E-03 0.08 2.7 T 10 -212.6018060 -0.218681E-05 0.685E-04 0.08 13.3 T 11 -212.6018061 -0.400206E-07 0.165E-04 0.08 55.0 T 12 -212.6018060 0.778633E-08 0.236E-04 0.08 38.5 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.080 sec * total energy : -209.7851191 Eh change -0.6080214E-03 Eh gradient norm : 0.0147470 Eh/α predicted -0.7615136E-03 ( 25.24%) displ. norm : 0.2424608 α lambda -0.9484224E-03 maximum displ.: 0.0737331 α in ANC's #47, #24, #44, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -212.6090095 -0.212609E+03 0.533E-02 0.09 0.0 T 2 -212.6054626 0.354687E-02 0.165E-01 0.04 1.0 T 3 -212.6082120 -0.274936E-02 0.771E-02 0.11 1.0 T 4 -212.6089654 -0.753455E-03 0.395E-02 0.08 1.0 T 5 -212.6090448 -0.793199E-04 0.130E-02 0.08 1.0 T 6 -212.6090389 0.586942E-05 0.140E-02 0.09 1.0 T 7 -212.6090676 -0.286746E-04 0.518E-03 0.09 1.8 T 8 -212.6090704 -0.283661E-05 0.116E-03 0.08 7.8 T 9 -212.6090703 0.780319E-07 0.874E-04 0.08 10.4 T 10 -212.6090704 -0.905035E-07 0.213E-04 0.08 42.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -209.7855300 Eh change -0.4108978E-03 Eh gradient norm : 0.0135066 Eh/α predicted -0.5020922E-03 ( 22.19%) displ. norm : 0.2542193 α lambda -0.4130542E-03 maximum displ.: 0.0776491 α in ANC's #24, #47, #34, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -212.6071403 -0.212607E+03 0.510E-02 0.09 0.0 T 2 -212.5961529 0.109874E-01 0.283E-01 0.02 1.0 T 3 -212.6068368 -0.106839E-01 0.585E-02 0.11 1.0 T 4 -212.6072125 -0.375706E-03 0.267E-02 0.08 1.0 T 5 -212.6072420 -0.295185E-04 0.200E-02 0.09 1.0 T 6 -212.6072363 0.565663E-05 0.101E-02 0.09 1.0 T 7 -212.6072515 -0.151522E-04 0.508E-03 0.08 1.8 T 8 -212.6072561 -0.462957E-05 0.108E-03 0.08 8.4 T 9 -212.6072560 0.115121E-06 0.114E-03 0.09 8.0 T 10 -212.6072562 -0.189090E-06 0.341E-04 0.08 26.7 T 11 -212.6072562 -0.823414E-08 0.120E-04 0.08 75.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -209.7858343 Eh change -0.3043253E-03 Eh gradient norm : 0.0091410 Eh/α predicted -0.2198750E-03 ( -27.75%) displ. norm : 0.2535525 α lambda -0.3996696E-03 maximum displ.: 0.0742942 α in ANC's #47, #24, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -212.6086586 -0.212609E+03 0.459E-02 0.09 0.0 T 2 -212.6074879 0.117069E-02 0.114E-01 0.06 1.0 T 3 -212.6079619 -0.473962E-03 0.709E-02 0.11 1.0 T 4 -212.6084711 -0.509217E-03 0.401E-02 0.07 1.0 T 5 -212.6085517 -0.805793E-04 0.305E-02 0.09 1.0 T 6 -212.6086673 -0.115657E-03 0.120E-02 0.09 1.0 T 7 -212.6086895 -0.221361E-04 0.133E-03 0.08 6.8 T 8 -212.6086895 0.411293E-08 0.125E-03 0.08 7.3 T 9 -212.6086896 -0.736318E-07 0.857E-04 0.08 10.6 T 10 -212.6086896 -0.573093E-07 0.538E-04 0.08 16.9 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -209.7860784 Eh change -0.2440365E-03 Eh gradient norm : 0.0050635 Eh/α predicted -0.2126822E-03 ( -12.85%) displ. norm : 0.2062938 α lambda -0.1346211E-03 maximum displ.: 0.0614777 α in ANC's #47, #24, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -212.6093231 -0.212609E+03 0.259E-02 0.08 0.0 T 2 -212.6092202 0.102907E-03 0.297E-02 0.09 1.0 T 3 -212.6085562 0.663973E-03 0.730E-02 0.06 1.0 T 4 -212.6093105 -0.754253E-03 0.166E-02 0.08 1.0 T 5 -212.6093261 -0.155544E-04 0.643E-03 0.08 1.4 T 6 -212.6093248 0.122426E-05 0.361E-03 0.09 2.5 T 7 -212.6093267 -0.186905E-05 0.101E-03 0.08 9.0 T 8 -212.6093268 -0.853081E-07 0.474E-04 0.08 19.2 T 9 -212.6093268 0.244482E-07 0.466E-04 0.08 19.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7861815 Eh change -0.1030986E-03 Eh gradient norm : 0.0042411 Eh/α predicted -0.7018330E-04 ( -31.93%) displ. norm : 0.2565846 α lambda -0.1746051E-03 maximum displ.: 0.0696512 α in ANC's #3, #47, #19, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -212.6115314 -0.212612E+03 0.331E-02 0.08 0.0 T 2 -212.6110571 0.474295E-03 0.574E-02 0.11 1.0 T 3 -212.6110322 0.249006E-04 0.634E-02 0.07 1.0 T 4 -212.6115108 -0.478631E-03 0.276E-02 0.08 1.0 T 5 -212.6115408 -0.299903E-04 0.869E-03 0.08 1.0 T 6 -212.6115349 0.589225E-05 0.796E-03 0.09 1.1 T 7 -212.6115453 -0.103926E-04 0.166E-03 0.08 5.5 T 8 -212.6115455 -0.208691E-06 0.630E-04 0.08 14.4 T 9 -212.6115455 0.299320E-07 0.508E-04 0.08 17.9 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -209.7862899 Eh change -0.1083983E-03 Eh gradient norm : 0.0043026 Eh/α predicted -0.9305150E-04 ( -14.16%) displ. norm : 0.2424688 α lambda -0.1083545E-03 maximum displ.: 0.0654231 α in ANC's #3, #47, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -212.6106360 -0.212611E+03 0.317E-02 0.08 0.0 T 2 -212.6101362 0.499768E-03 0.613E-02 0.11 1.0 T 3 -212.6100790 0.572419E-04 0.652E-02 0.06 1.0 T 4 -212.6106468 -0.567856E-03 0.201E-02 0.08 1.0 T 5 -212.6106410 0.581737E-05 0.136E-02 0.08 1.0 T 6 -212.6106464 -0.537000E-05 0.391E-03 0.08 2.3 T 7 -212.6106485 -0.212986E-05 0.103E-03 0.08 8.8 T 8 -212.6106485 -0.310649E-07 0.392E-04 0.08 23.2 T 9 -212.6106485 0.118400E-07 0.369E-04 0.08 24.7 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -209.7863531 Eh change -0.6318750E-04 Eh gradient norm : 0.0050392 Eh/α predicted -0.5736268E-04 ( -9.22%) displ. norm : 0.1593430 α lambda -0.9651563E-04 maximum displ.: 0.0473720 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -212.6115786 -0.212612E+03 0.253E-02 0.08 0.0 T 2 -212.6115331 0.455477E-04 0.300E-02 0.09 1.0 T 3 -212.6111579 0.375209E-03 0.527E-02 0.07 1.0 T 4 -212.6115645 -0.406603E-03 0.177E-02 0.09 1.0 T 5 -212.6115788 -0.142934E-04 0.116E-02 0.08 1.0 T 6 -212.6115789 -0.901620E-07 0.429E-03 0.08 2.1 T 7 -212.6115819 -0.302266E-05 0.959E-04 0.08 9.5 T 8 -212.6115819 -0.614689E-07 0.359E-04 0.08 25.3 T 9 -212.6115819 0.313086E-07 0.438E-04 0.08 20.7 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7864329 Eh change -0.7984845E-04 Eh gradient norm : 0.0046204 Eh/α predicted -0.4948528E-04 ( -38.03%) displ. norm : 0.3410873 α lambda -0.2158870E-03 maximum displ.: 0.1082167 α in ANC's #7, #13, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -212.6127495 -0.212613E+03 0.619E-02 0.08 0.0 T 2 -212.6124103 0.339180E-03 0.933E-02 0.07 1.0 T 3 -212.6116376 0.772698E-03 0.932E-02 0.12 1.0 T 4 -212.6120915 -0.453875E-03 0.669E-02 0.06 1.0 T 5 -212.6125434 -0.451929E-03 0.425E-02 0.10 1.0 T 6 -212.6127393 -0.195907E-03 0.143E-02 0.09 1.0 T 7 -212.6127717 -0.324092E-04 0.338E-03 0.08 2.7 T 8 -212.6127723 -0.507739E-06 0.100E-03 0.08 9.1 T 9 -212.6127720 0.287550E-06 0.137E-03 0.08 6.6 T 10 -212.6127723 -0.341257E-06 0.381E-04 0.08 23.8 T 11 -212.6127723 -0.139802E-07 0.138E-04 0.08 65.8 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -209.7865860 Eh change -0.1530775E-03 Eh gradient norm : 0.0048360 Eh/α predicted -0.1205032E-03 ( -21.28%) displ. norm : 0.3717607 α lambda -0.1747364E-03 maximum displ.: 0.1258105 α in ANC's #7, #4, #13, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -212.6086244 -0.212609E+03 0.607E-02 0.09 0.0 T 2 -212.6070027 0.162170E-02 0.134E-01 0.05 1.0 T 3 -212.6070659 -0.632077E-04 0.104E-01 0.13 1.0 T 4 -212.6084579 -0.139198E-02 0.410E-02 0.07 1.0 T 5 -212.6085216 -0.636763E-04 0.344E-02 0.09 1.0 T 6 -212.6086559 -0.134337E-03 0.694E-03 0.08 1.3 T 7 -212.6086599 -0.397368E-05 0.246E-03 0.08 3.7 T 8 -212.6086597 0.227260E-06 0.155E-03 0.08 5.9 T 9 -212.6086598 -0.174764E-06 0.859E-04 0.08 10.6 T 10 -212.6086599 -0.881776E-07 0.312E-04 0.08 29.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.079 sec * total energy : -209.7866778 Eh change -0.9185679E-04 Eh gradient norm : 0.0070609 Eh/α predicted -0.9944419E-04 ( 8.26%) displ. norm : 0.2234725 α lambda -0.1639298E-03 maximum displ.: 0.0738704 α in ANC's #13, #7, #25, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -212.6106476 -0.212611E+03 0.409E-02 0.09 0.0 T 2 -212.6069895 0.365813E-02 0.166E-01 0.04 1.0 T 3 -212.6102173 -0.322785E-02 0.562E-02 0.11 1.0 T 4 -212.6106461 -0.428751E-03 0.226E-02 0.08 1.0 T 5 -212.6106711 -0.250547E-04 0.169E-02 0.09 1.0 T 6 -212.6106920 -0.208750E-04 0.267E-03 0.08 3.4 T 7 -212.6106924 -0.368070E-06 0.210E-03 0.08 4.3 T 8 -212.6106925 -0.188851E-06 0.869E-04 0.08 10.5 T 9 -212.6106925 0.453778E-07 0.750E-04 0.08 12.1 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7867813 Eh change -0.1035004E-03 Eh gradient norm : 0.0057267 Eh/α predicted -0.8606098E-04 ( -16.85%) displ. norm : 0.3283748 α lambda -0.1850106E-03 maximum displ.: 0.1091177 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -212.6093623 -0.212609E+03 0.475E-02 0.09 0.0 T 2 -212.6037423 0.562000E-02 0.205E-01 0.03 1.0 T 3 -212.6088983 -0.515606E-02 0.579E-02 0.11 1.0 T 4 -212.6092128 -0.314434E-03 0.387E-02 0.07 1.0 T 5 -212.6094176 -0.204873E-03 0.125E-02 0.09 1.0 T 6 -212.6094204 -0.279960E-05 0.509E-03 0.09 1.8 T 7 -212.6094243 -0.387450E-05 0.173E-03 0.08 5.2 T 8 -212.6094241 0.203779E-06 0.141E-03 0.08 6.5 T 9 -212.6094243 -0.223004E-06 0.739E-04 0.08 12.3 T 10 -212.6094243 -0.222523E-07 0.276E-04 0.08 33.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -209.7869114 Eh change -0.1300884E-03 Eh gradient norm : 0.0051210 Eh/α predicted -0.1024814E-03 ( -21.22%) displ. norm : 0.3257785 α lambda -0.2502514E-03 maximum displ.: 0.1143514 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -212.6110818 -0.212611E+03 0.456E-02 0.09 0.0 T 2 -212.6105692 0.512615E-03 0.749E-02 0.07 1.0 T 3 -212.6101385 0.430737E-03 0.818E-02 0.12 1.0 T 4 -212.6109677 -0.829188E-03 0.412E-02 0.08 1.0 T 5 -212.6110589 -0.912774E-04 0.203E-02 0.08 1.0 T 6 -212.6110957 -0.367414E-04 0.463E-03 0.09 2.0 T 7 -212.6110972 -0.147878E-05 0.278E-03 0.09 3.3 T 8 -212.6110977 -0.512345E-06 0.119E-03 0.09 7.6 T 9 -212.6110977 -0.631175E-07 0.847E-04 0.09 10.7 T 10 -212.6110978 -0.112227E-06 0.237E-04 0.09 38.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -209.7870564 Eh change -0.1449663E-03 Eh gradient norm : 0.0057996 Eh/α predicted -0.1384097E-03 ( -4.52%) displ. norm : 0.4538549 α lambda -0.1856090E-03 maximum displ.: 0.1590782 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -212.6066818 -0.212607E+03 0.527E-02 0.09 0.0 T 2 -212.6066748 0.695014E-05 0.446E-02 0.08 1.0 T 3 -212.6065646 0.110261E-03 0.534E-02 0.10 1.0 T 4 -212.6029958 0.356879E-02 0.142E-01 0.04 1.0 T 5 -212.6066821 -0.368629E-02 0.102E-02 0.09 1.0 T 6 -212.6066870 -0.495942E-05 0.447E-03 0.09 2.0 T 7 -212.6066880 -0.102430E-05 0.199E-03 0.09 4.6 T 8 -212.6066881 -0.984880E-07 0.797E-04 0.09 11.4 T 9 -212.6066881 0.168124E-07 0.568E-04 0.09 16.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7871642 Eh change -0.1078131E-03 Eh gradient norm : 0.0088151 Eh/α predicted -0.1119226E-03 ( 3.81%) displ. norm : 0.2333567 α lambda -0.2265693E-03 maximum displ.: 0.0968554 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -212.6090134 -0.212609E+03 0.451E-02 0.08 0.0 T 2 -212.6073276 0.168577E-02 0.115E-01 0.13 1.0 T 3 -212.6082390 -0.911455E-03 0.798E-02 0.06 1.0 T 4 -212.6090476 -0.808557E-03 0.228E-02 0.09 1.0 T 5 -212.6090530 -0.538416E-05 0.196E-02 0.08 1.0 T 6 -212.6090680 -0.150272E-04 0.342E-03 0.09 2.7 T 7 -212.6090681 -0.830465E-07 0.178E-03 0.08 5.1 T 8 -212.6090681 -0.358979E-07 0.112E-03 0.09 8.1 T 9 -212.6090682 -0.533039E-07 0.854E-04 0.08 10.6 T 10 -212.6090683 -0.119530E-06 0.214E-04 0.09 42.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -209.7873275 Eh change -0.1632433E-03 Eh gradient norm : 0.0066881 Eh/α predicted -0.1194584E-03 ( -26.82%) displ. norm : 0.3989314 α lambda -0.2958231E-03 maximum displ.: 0.1684130 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -212.6105932 -0.212611E+03 0.701E-02 0.07 0.0 T 2 -212.6062439 0.434927E-02 0.184E-01 0.19 1.0 T 3 -212.6104718 -0.422786E-02 0.643E-02 0.07 1.0 T 4 -212.6108007 -0.328926E-03 0.342E-02 0.09 1.0 T 5 -212.6107716 0.290803E-04 0.249E-02 0.08 1.0 T 6 -212.6108196 -0.480257E-04 0.638E-03 0.09 1.4 T 7 -212.6108222 -0.257817E-05 0.365E-03 0.08 2.5 T 8 -212.6108233 -0.105016E-05 0.113E-03 0.08 8.1 T 9 -212.6108233 -0.582049E-07 0.652E-04 0.08 13.9 T 10 -212.6108233 0.396852E-09 0.424E-04 0.08 21.4 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.080 sec * total energy : -209.7874692 Eh change -0.1417165E-03 Eh gradient norm : 0.0075937 Eh/α predicted -0.1714565E-03 ( 20.99%) displ. norm : 0.3915415 α lambda -0.2352506E-03 maximum displ.: 0.1522761 α in ANC's #3, #10, #4, ... * RMSD in coord.: 0.4620802 α energy gain -0.6842983E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9856500819389439E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010027 0.010095 0.010169 0.010225 0.010255 0.010339 0.010413 0.010450 0.010539 0.010693 0.010770 Highest eigenvalues 2.200247 2.214393 2.338533 2.346037 2.348525 2.443283 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -212.6095219 -0.212610E+03 0.526E-02 0.07 0.0 T 2 -212.6066871 0.283474E-02 0.142E-01 0.15 1.0 T 3 -212.6094796 -0.279249E-02 0.436E-02 0.07 1.0 T 4 -212.6095442 -0.645471E-04 0.365E-02 0.08 1.0 T 5 -212.6096039 -0.597840E-04 0.131E-02 0.09 1.0 T 6 -212.6096227 -0.187357E-04 0.400E-03 0.08 2.3 T 7 -212.6096242 -0.150268E-05 0.196E-03 0.08 4.6 T 8 -212.6096245 -0.284544E-06 0.942E-04 0.08 9.6 T 9 -212.6096245 -0.572975E-07 0.329E-04 0.08 27.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7876099 Eh change -0.1406965E-03 Eh gradient norm : 0.0072693 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0596837 α lambda -0.1239814E-03 maximum displ.: 0.0188851 α in ANC's #17, #16, #41, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -212.6124545 -0.212612E+03 0.163E-02 0.09 0.0 T 2 -212.6117709 0.683569E-03 0.650E-02 0.06 1.0 T 3 -212.6124338 -0.662875E-03 0.178E-02 0.09 1.0 T 4 -212.6124218 0.119732E-04 0.165E-02 0.09 1.0 T 5 -212.6124627 -0.408829E-04 0.401E-03 0.08 2.3 T 6 -212.6124648 -0.213595E-05 0.161E-03 0.08 5.7 T 7 -212.6124642 0.577786E-06 0.196E-03 0.08 4.6 T 8 -212.6124648 -0.617006E-06 0.399E-04 0.08 22.8 T 9 -212.6124649 -0.772098E-08 0.186E-04 0.08 49.0 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -209.7877045 Eh change -0.9467163E-04 Eh gradient norm : 0.0029232 Eh/α predicted -0.6474351E-04 ( -31.61%) displ. norm : 0.1308584 α lambda -0.1321714E-03 maximum displ.: 0.0418496 α in ANC's #17, #16, #41, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -212.6146029 -0.212615E+03 0.383E-02 0.10 0.0 T 2 -212.6004706 0.141322E-01 0.297E-01 0.01 1.0 T 3 -212.6147082 -0.142375E-01 0.268E-02 0.09 1.0 T 4 -212.6147183 -0.101573E-04 0.181E-02 0.09 1.0 T 5 -212.6146991 0.191756E-04 0.176E-02 0.09 1.0 T 6 -212.6147291 -0.299249E-04 0.410E-03 0.09 2.2 T 7 -212.6147301 -0.101064E-05 0.191E-03 0.08 4.8 T 8 -212.6147302 -0.130823E-06 0.785E-04 0.08 11.6 T 9 -212.6147301 0.753713E-07 0.866E-04 0.08 10.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7877475 Eh change -0.4296235E-04 Eh gradient norm : 0.0051598 Eh/α predicted -0.6721903E-04 ( 56.46%) displ. norm : 0.2547839 α lambda -0.2598619E-03 maximum displ.: 0.0839461 α in ANC's #17, #16, #24, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -212.6152067 -0.212615E+03 0.887E-02 0.11 0.0 T 2 -212.5662678 0.489389E-01 0.563E-01 0.05 1.0 T 3 -212.6149290 -0.486612E-01 0.761E-02 0.12 1.0 T 4 -212.6155713 -0.642364E-03 0.631E-02 0.08 1.0 T 5 -212.6156121 -0.408078E-04 0.167E-02 0.09 1.0 T 6 -212.6155518 0.603228E-04 0.198E-02 0.09 1.0 T 7 -212.6156235 -0.717254E-04 0.440E-03 0.09 2.1 T 8 -212.6156241 -0.508197E-06 0.367E-03 0.09 2.5 T 9 -212.6156253 -0.121854E-05 0.229E-03 0.09 4.0 T 10 -212.6156259 -0.623803E-06 0.786E-04 0.09 11.6 T 11 -212.6156260 -0.115715E-06 0.191E-04 0.09 47.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -209.7877636 Eh change -0.1614351E-04 Eh gradient norm : 0.0108775 Eh/α predicted -0.1383659E-03 ( 757.10%) displ. norm : 0.0482759 α lambda -0.1883735E-03 maximum displ.: 0.0177828 α in ANC's #13, #12, #17, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -212.6143432 -0.212614E+03 0.395E-02 0.08 0.0 T 2 -212.6115909 0.275224E-02 0.155E-01 0.16 1.0 T 3 -212.6144430 -0.285205E-02 0.186E-02 0.08 1.0 T 4 -212.6143904 0.525793E-04 0.252E-02 0.09 1.0 T 5 -212.6143703 0.201164E-04 0.233E-02 0.08 1.0 T 6 -212.6144588 -0.884797E-04 0.418E-03 0.09 2.2 T 7 -212.6144593 -0.554249E-06 0.216E-03 0.09 4.2 T 8 -212.6144598 -0.491433E-06 0.811E-04 0.09 11.2 T 9 -212.6144599 -0.633295E-07 0.377E-04 0.09 24.1 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7878854 Eh change -0.1217768E-03 Eh gradient norm : 0.0046155 Eh/α predicted -0.9440733E-04 ( -22.48%) displ. norm : 0.1147424 α lambda -0.9153879E-04 maximum displ.: 0.0354100 α in ANC's #16, #17, #24, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -212.6128621 -0.212613E+03 0.203E-02 0.09 0.0 T 2 -212.6114881 0.137401E-02 0.944E-02 0.06 1.0 T 3 -212.6128660 -0.137790E-02 0.161E-02 0.09 1.0 T 4 -212.6128782 -0.122008E-04 0.939E-03 0.09 1.0 T 5 -212.6128804 -0.217546E-05 0.816E-03 0.09 1.1 T 6 -212.6128809 -0.509692E-06 0.133E-03 0.09 6.9 T 7 -212.6128808 0.753270E-07 0.111E-03 0.09 8.2 T 8 -212.6128809 -0.937569E-07 0.337E-04 0.09 27.0 T 9 -212.6128809 -0.633347E-08 0.135E-04 0.09 67.3 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.080 sec * total energy : -209.7879559 Eh change -0.7046622E-04 Eh gradient norm : 0.0022043 Eh/α predicted -0.4637441E-04 ( -34.19%) displ. norm : 0.2753215 α lambda -0.1174280E-03 maximum displ.: 0.0825407 α in ANC's #16, #17, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -212.6102419 -0.212610E+03 0.434E-02 0.09 0.0 T 2 -212.6047904 0.545143E-02 0.185E-01 0.04 1.0 T 3 -212.6102130 -0.542252E-02 0.379E-02 0.10 1.0 T 4 -212.6102248 -0.118525E-04 0.272E-02 0.10 1.0 T 5 -212.6102976 -0.727927E-04 0.129E-02 0.09 1.0 T 6 -212.6103019 -0.426775E-05 0.378E-03 0.09 2.4 T 7 -212.6103034 -0.156320E-05 0.165E-03 0.09 5.5 T 8 -212.6103036 -0.201011E-06 0.923E-04 0.09 9.9 T 9 -212.6103037 -0.102153E-06 0.390E-04 0.09 23.3 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7880247 Eh change -0.6878930E-04 Eh gradient norm : 0.0047800 Eh/α predicted -0.6316550E-04 ( -8.18%) displ. norm : 0.1170585 α lambda -0.5265397E-04 maximum displ.: 0.0395110 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -212.6108194 -0.212611E+03 0.201E-02 0.09 0.0 T 2 -212.6098017 0.101772E-02 0.829E-02 0.06 1.0 T 3 -212.6107663 -0.964632E-03 0.258E-02 0.10 1.0 T 4 -212.6108341 -0.677454E-04 0.864E-03 0.09 1.1 T 5 -212.6108326 0.144819E-05 0.864E-03 0.09 1.1 T 6 -212.6108343 -0.165631E-05 0.161E-03 0.09 5.6 T 7 -212.6108344 -0.150484E-06 0.783E-04 0.09 11.6 T 8 -212.6108344 0.184889E-08 0.356E-04 0.09 25.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7880682 Eh change -0.4347509E-04 Eh gradient norm : 0.0040847 Eh/α predicted -0.2668865E-04 ( -38.61%) displ. norm : 0.2757473 α lambda -0.1194635E-03 maximum displ.: 0.1009949 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -212.6123886 -0.212612E+03 0.403E-02 0.09 0.0 T 2 -212.6121213 0.267310E-03 0.564E-02 0.07 1.0 T 3 -212.6115091 0.612234E-03 0.792E-02 0.12 1.0 T 4 -212.6123850 -0.875941E-03 0.216E-02 0.08 1.0 T 5 -212.6123947 -0.966149E-05 0.176E-02 0.09 1.0 T 6 -212.6123971 -0.243537E-05 0.300E-03 0.09 3.0 T 7 -212.6123972 -0.501559E-07 0.177E-03 0.09 5.1 T 8 -212.6123974 -0.232712E-06 0.560E-04 0.09 16.2 T 9 -212.6123974 -0.389448E-08 0.390E-04 0.09 23.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.079 sec * total energy : -209.7881534 Eh change -0.8520490E-04 Eh gradient norm : 0.0024021 Eh/α predicted -0.6427893E-04 ( -24.56%) displ. norm : 0.2970226 α lambda -0.7502126E-04 maximum displ.: 0.1148234 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -212.6122611 -0.212612E+03 0.436E-02 0.09 0.0 T 2 -212.6116895 0.571673E-03 0.730E-02 0.07 1.0 T 3 -212.6111622 0.527253E-03 0.899E-02 0.13 1.0 T 4 -212.6122735 -0.111130E-02 0.191E-02 0.09 1.0 T 5 -212.6122529 0.205908E-04 0.206E-02 0.08 1.0 T 6 -212.6122736 -0.206696E-04 0.416E-03 0.09 2.2 T 7 -212.6122746 -0.101785E-05 0.163E-03 0.09 5.6 T 8 -212.6122749 -0.253372E-06 0.489E-04 0.09 18.6 T 9 -212.6122748 0.423259E-07 0.552E-04 0.09 16.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7882067 Eh change -0.5333395E-04 Eh gradient norm : 0.0030511 Eh/α predicted -0.4082092E-04 ( -23.46%) displ. norm : 0.2600187 α lambda -0.9332613E-04 maximum displ.: 0.1209254 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -212.6152392 -0.212615E+03 0.413E-02 0.08 0.0 T 2 -212.6146910 0.548170E-03 0.834E-02 0.11 1.0 T 3 -212.6140463 0.644708E-03 0.909E-02 0.06 1.0 T 4 -212.6151900 -0.114371E-02 0.248E-02 0.10 1.0 T 5 -212.6152467 -0.566676E-04 0.171E-02 0.09 1.0 T 6 -212.6152561 -0.947596E-05 0.442E-03 0.09 2.1 T 7 -212.6152577 -0.161063E-05 0.140E-03 0.09 6.5 T 8 -212.6152578 -0.636775E-07 0.699E-04 0.09 13.0 T 9 -212.6152578 -0.359211E-07 0.358E-04 0.09 25.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7882543 Eh change -0.4757676E-04 Eh gradient norm : 0.0031554 Eh/α predicted -0.4981987E-04 ( 4.71%) displ. norm : 0.3399969 α lambda -0.6873877E-04 maximum displ.: 0.1466805 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -212.6120751 -0.212612E+03 0.460E-02 0.09 0.0 T 2 -212.6119131 0.162073E-03 0.550E-02 0.08 1.0 T 3 -212.6112771 0.635935E-03 0.768E-02 0.12 1.0 T 4 -212.6119953 -0.718213E-03 0.319E-02 0.08 1.0 T 5 -212.6120653 -0.699509E-04 0.241E-02 0.09 1.0 T 6 -212.6120818 -0.164990E-04 0.315E-03 0.09 2.9 T 7 -212.6120828 -0.105093E-05 0.177E-03 0.09 5.1 T 8 -212.6120830 -0.195940E-06 0.693E-04 0.09 13.1 T 9 -212.6120830 0.194835E-07 0.642E-04 0.09 14.2 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7882789 Eh change -0.2460555E-04 Eh gradient norm : 0.0039428 Eh/α predicted -0.3834518E-04 ( 55.84%) displ. norm : 0.0780614 α lambda -0.4623437E-04 maximum displ.: 0.0263221 α in ANC's #17, #24, #16, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -212.6132882 -0.212613E+03 0.142E-02 0.09 0.0 T 2 -212.6132393 0.489001E-04 0.213E-02 0.09 1.0 T 3 -212.6131045 0.134737E-03 0.356E-02 0.08 1.0 T 4 -212.6132893 -0.184828E-03 0.779E-03 0.09 1.2 T 5 -212.6132894 -0.309594E-07 0.582E-03 0.09 1.6 T 6 -212.6132898 -0.450934E-06 0.174E-03 0.09 5.2 T 7 -212.6132901 -0.232746E-06 0.674E-04 0.09 13.5 T 8 -212.6132901 -0.378859E-08 0.245E-04 0.09 37.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7883095 Eh change -0.3061076E-04 Eh gradient norm : 0.0012814 Eh/α predicted -0.2325886E-04 ( -24.02%) displ. norm : 0.1885490 α lambda -0.4089229E-04 maximum displ.: 0.1009214 α in ANC's #2, #3, #22, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -212.6138544 -0.212614E+03 0.249E-02 0.09 0.0 T 2 -212.6138456 0.881139E-05 0.280E-02 0.09 1.0 T 3 -212.6137977 0.479271E-04 0.253E-02 0.10 1.0 T 4 -212.6133526 0.445069E-03 0.548E-02 0.07 1.0 T 5 -212.6138327 -0.480097E-03 0.117E-02 0.09 1.0 T 6 -212.6138566 -0.238307E-04 0.125E-03 0.09 7.2 T 7 -212.6138565 0.270409E-07 0.101E-03 0.09 9.0 T 8 -212.6138565 -0.557677E-08 0.587E-04 0.09 15.5 T 9 -212.6138566 -0.299696E-07 0.394E-04 0.09 23.1 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.079 sec * total energy : -209.7883501 Eh change -0.4062322E-04 Eh gradient norm : 0.0021290 Eh/α predicted -0.2077303E-04 ( -48.86%) displ. norm : 0.1652464 α lambda -0.3612007E-04 maximum displ.: 0.0927718 α in ANC's #2, #3, #22, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -212.6132275 -0.212613E+03 0.176E-02 0.09 0.0 T 2 -212.6131847 0.427430E-04 0.197E-02 0.09 1.0 T 3 -212.6128675 0.317271E-03 0.479E-02 0.07 1.0 T 4 -212.6132266 -0.359128E-03 0.105E-02 0.09 1.0 T 5 -212.6132195 0.709690E-05 0.750E-03 0.09 1.2 T 6 -212.6132290 -0.948374E-05 0.126E-03 0.09 7.2 T 7 -212.6132291 -0.759044E-07 0.502E-04 0.09 18.1 T 8 -212.6132291 0.263415E-08 0.296E-04 0.09 30.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -209.7883805 Eh change -0.3034407E-04 Eh gradient norm : 0.0018570 Eh/α predicted -0.1855785E-04 ( -38.84%) displ. norm : 0.4083556 α lambda -0.5926609E-04 maximum displ.: 0.2301325 α in ANC's #2, #3, #22, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -212.6117857 -0.212612E+03 0.437E-02 0.09 0.0 T 2 -212.6113638 0.421865E-03 0.555E-02 0.11 1.0 T 3 -212.6091847 0.217910E-02 0.130E-01 0.05 1.0 T 4 -212.6117645 -0.257974E-02 0.282E-02 0.08 1.0 T 5 -212.6117806 -0.161120E-04 0.128E-02 0.09 1.0 T 6 -212.6117970 -0.163707E-04 0.543E-03 0.09 1.7 T 7 -212.6118009 -0.397824E-05 0.107E-03 0.09 8.5 T 8 -212.6118008 0.185887E-06 0.119E-03 0.09 7.6 T 9 -212.6118010 -0.221413E-06 0.511E-04 0.09 17.8 T 10 -212.6118010 0.224128E-07 0.394E-04 0.09 23.1 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.079 sec * total energy : -209.7884232 Eh change -0.4272361E-04 Eh gradient norm : 0.0039573 Eh/α predicted -0.3183333E-04 ( -25.49%) displ. norm : 0.1028268 α lambda -0.4567470E-04 maximum displ.: 0.0389887 α in ANC's #2, #10, #11, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -212.6124998 -0.212612E+03 0.172E-02 0.09 0.0 T 2 -212.6121752 0.324644E-03 0.461E-02 0.11 1.0 T 3 -212.6124035 -0.228360E-03 0.301E-02 0.08 1.0 T 4 -212.6125062 -0.102701E-03 0.792E-03 0.09 1.1 T 5 -212.6125040 0.225918E-05 0.795E-03 0.09 1.1 T 6 -212.6125080 -0.400040E-05 0.188E-03 0.09 4.8 T 7 -212.6125083 -0.286625E-06 0.918E-04 0.09 9.9 T 8 -212.6125083 -0.748999E-07 0.229E-04 0.09 39.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7884511 Eh change -0.2788892E-04 Eh gradient norm : 0.0022566 Eh/α predicted -0.2307949E-04 ( -17.24%) displ. norm : 0.1044890 α lambda -0.3399636E-04 maximum displ.: 0.0590363 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -212.6131187 -0.212613E+03 0.169E-02 0.08 0.0 T 2 -212.6123268 0.791920E-03 0.759E-02 0.12 1.0 T 3 -212.6131361 -0.809266E-03 0.880E-03 0.09 1.0 T 4 -212.6131383 -0.224707E-05 0.869E-03 0.09 1.0 T 5 -212.6131335 0.481435E-05 0.631E-03 0.09 1.4 T 6 -212.6131394 -0.590042E-05 0.166E-03 0.09 5.5 T 7 -212.6131398 -0.401557E-06 0.675E-04 0.09 13.5 T 8 -212.6131398 0.153626E-07 0.374E-04 0.09 24.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -209.7884791 Eh change -0.2804499E-04 Eh gradient norm : 0.0013825 Eh/α predicted -0.1718848E-04 ( -38.71%) displ. norm : 0.3615791 α lambda -0.5993005E-04 maximum displ.: 0.2171174 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -212.6130828 -0.212613E+03 0.500E-02 0.08 0.0 T 2 -212.6101656 0.291718E-02 0.159E-01 0.16 1.0 T 3 -212.6131281 -0.296246E-02 0.328E-02 0.08 1.0 T 4 -212.6131065 0.216277E-04 0.363E-02 0.10 1.0 T 5 -212.6130598 0.467060E-04 0.289E-02 0.07 1.0 T 6 -212.6132050 -0.145231E-03 0.565E-03 0.09 1.6 T 7 -212.6132093 -0.428716E-05 0.226E-03 0.09 4.0 T 8 -212.6132096 -0.323362E-06 0.731E-04 0.09 12.4 T 9 -212.6132096 -0.167120E-07 0.357E-04 0.09 25.4 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -209.7885286 Eh change -0.4950210E-04 Eh gradient norm : 0.0027031 Eh/α predicted -0.3170740E-04 ( -35.95%) displ. norm : 0.1191579 α lambda -0.1982711E-04 maximum displ.: 0.0754073 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -212.6130785 -0.212613E+03 0.110E-02 0.09 0.0 T 2 -212.6130025 0.760059E-04 0.256E-02 0.08 1.0 T 3 -212.6130420 -0.394911E-04 0.163E-02 0.09 1.0 T 4 -212.6130699 -0.278819E-04 0.105E-02 0.08 1.0 T 5 -212.6130799 -0.997189E-05 0.321E-03 0.09 2.8 T 6 -212.6130798 0.999676E-07 0.103E-03 0.09 8.8 T 7 -212.6130799 -0.129085E-06 0.535E-04 0.09 17.0 T 8 -212.6130800 -0.448030E-07 0.210E-04 0.09 43.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7885465 Eh change -0.1785267E-04 Eh gradient norm : 0.0022837 Eh/α predicted -0.1005763E-04 ( -43.66%) displ. norm : 0.2699960 α lambda -0.5374489E-04 maximum displ.: 0.1720751 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -212.6132024 -0.212613E+03 0.307E-02 0.09 0.0 T 2 -212.6101246 0.307779E-02 0.146E-01 0.05 1.0 T 3 -212.6131099 -0.298534E-02 0.337E-02 0.10 1.0 T 4 -212.6132373 -0.127354E-03 0.157E-02 0.09 1.0 T 5 -212.6132369 0.370299E-06 0.121E-02 0.09 1.0 T 6 -212.6132399 -0.302966E-05 0.197E-03 0.09 4.6 T 7 -212.6132394 0.565778E-06 0.198E-03 0.09 4.6 T 8 -212.6132400 -0.600695E-06 0.464E-04 0.09 19.6 T 9 -212.6132400 -0.258748E-07 0.154E-04 0.09 59.1 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7885862 Eh change -0.3974011E-04 Eh gradient norm : 0.0014052 Eh/α predicted -0.2883492E-04 ( -27.44%) displ. norm : 0.4199477 α lambda -0.3165762E-04 maximum displ.: 0.2707712 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -212.6120916 -0.212612E+03 0.419E-02 0.09 0.0 T 2 -212.6106505 0.144114E-02 0.108E-01 0.06 1.0 T 3 -212.6114800 -0.829506E-03 0.684E-02 0.11 1.0 T 4 -212.6121049 -0.624955E-03 0.225E-02 0.09 1.0 T 5 -212.6121089 -0.396188E-05 0.191E-02 0.09 1.0 T 6 -212.6121134 -0.453131E-05 0.252E-03 0.09 3.6 T 7 -212.6121136 -0.172491E-06 0.139E-03 0.09 6.5 T 8 -212.6121135 0.985969E-07 0.124E-03 0.09 7.3 T 9 -212.6121137 -0.227094E-06 0.486E-04 0.09 18.7 T 10 -212.6121138 -0.427472E-07 0.998E-05 0.09 91.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.079 sec * total energy : -209.7886129 Eh change -0.2666417E-04 Eh gradient norm : 0.0028088 Eh/α predicted -0.1707144E-04 ( -35.98%) displ. norm : 0.1090463 α lambda -0.2215126E-04 maximum displ.: 0.0732326 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -212.6132087 -0.212613E+03 0.110E-02 0.09 0.0 T 2 -212.6132082 0.592285E-06 0.984E-03 0.09 1.0 T 3 -212.6131994 0.872168E-05 0.104E-02 0.09 1.0 T 4 -212.6131380 0.613854E-04 0.217E-02 0.08 1.0 T 5 -212.6132060 -0.679652E-04 0.578E-03 0.09 1.6 T 6 -212.6132089 -0.285943E-05 0.110E-03 0.09 8.2 T 7 -212.6132090 -0.838952E-07 0.787E-04 0.09 11.6 T 8 -212.6132091 -0.123226E-06 0.195E-04 0.09 46.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7886281 Eh change -0.1523993E-04 Eh gradient norm : 0.0020754 Eh/α predicted -0.1121002E-04 ( -26.44%) displ. norm : 0.2586271 α lambda -0.3373853E-04 maximum displ.: 0.1745633 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -212.6135700 -0.212614E+03 0.256E-02 0.08 0.0 T 2 -212.6131387 0.431273E-03 0.559E-02 0.11 1.0 T 3 -212.6131932 -0.545322E-04 0.540E-02 0.07 1.0 T 4 -212.6135805 -0.387292E-03 0.114E-02 0.09 1.0 T 5 -212.6135760 0.453996E-05 0.122E-02 0.09 1.0 T 6 -212.6135795 -0.349965E-05 0.279E-03 0.09 3.3 T 7 -212.6135806 -0.114851E-05 0.136E-03 0.09 6.7 T 8 -212.6135810 -0.375069E-06 0.508E-04 0.09 17.9 T 9 -212.6135810 -0.382070E-07 0.189E-04 0.09 48.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -209.7886567 Eh change -0.2856932E-04 Eh gradient norm : 0.0014616 Eh/α predicted -0.1800100E-04 ( -36.99%) displ. norm : 0.5444945 α lambda -0.4451086E-04 maximum displ.: 0.3672107 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.3892276 α energy gain -0.1187506E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9868186920676755E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010093 0.010141 0.010187 0.010232 0.010322 0.010400 0.010422 0.010535 0.010655 0.010745 Highest eigenvalues 2.200314 2.214206 2.346976 2.347039 2.349163 2.447991 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -212.6128391 -0.212613E+03 0.576E-02 0.08 0.0 T 2 -212.6103909 0.244819E-02 0.134E-01 0.15 1.0 T 3 -212.6117737 -0.138278E-02 0.974E-02 0.06 1.0 T 4 -212.6129181 -0.114445E-02 0.269E-02 0.09 1.0 T 5 -212.6129250 -0.689353E-05 0.245E-02 0.09 1.0 T 6 -212.6129336 -0.862119E-05 0.397E-03 0.09 2.3 T 7 -212.6129339 -0.290880E-06 0.280E-03 0.09 3.2 T 8 -212.6129343 -0.380560E-06 0.256E-03 0.09 3.6 T 9 -212.6129355 -0.117973E-05 0.534E-04 0.09 17.0 T 10 -212.6129355 0.195232E-07 0.573E-04 0.09 15.9 T 11 -212.6129355 -0.514208E-07 0.176E-04 0.09 51.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -209.7886993 Eh change -0.4259769E-04 Eh gradient norm : 0.0022898 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0279627 α lambda -0.1970243E-04 maximum displ.: 0.0135627 α in ANC's #46, #12, #13, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -212.6133790 -0.212613E+03 0.184E-02 0.09 0.0 T 2 -212.6132846 0.943254E-04 0.318E-02 0.08 1.0 T 3 -212.6131997 0.849745E-04 0.351E-02 0.10 1.0 T 4 -212.6133548 -0.155148E-03 0.180E-02 0.08 1.0 T 5 -212.6133802 -0.253830E-04 0.684E-03 0.09 1.3 T 6 -212.6133823 -0.208514E-05 0.114E-03 0.09 8.0 T 7 -212.6133824 -0.815532E-07 0.872E-04 0.09 10.4 T 8 -212.6133825 -0.127602E-06 0.347E-04 0.09 26.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7886949 Eh change 0.4370212E-05 Eh gradient norm : 0.0026318 Eh/α predicted -0.1002916E-04 (-329.49%) displ. norm : 0.0292903 α lambda -0.3681537E-04 maximum displ.: 0.0104470 α in ANC's #2, #46, #19, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -212.6139889 -0.212614E+03 0.143E-02 0.09 0.0 T 2 -212.6136502 0.338666E-03 0.472E-02 0.07 1.0 T 3 -212.6139740 -0.323775E-03 0.155E-02 0.09 1.0 T 4 -212.6139938 -0.197945E-04 0.841E-03 0.09 1.1 T 5 -212.6139905 0.332568E-05 0.728E-03 0.09 1.2 T 6 -212.6139952 -0.475650E-05 0.945E-04 0.09 9.6 T 7 -212.6139953 -0.610013E-07 0.448E-04 0.09 20.3 T 8 -212.6139953 -0.247755E-08 0.280E-04 0.09 32.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887133 Eh change -0.1843309E-04 Eh gradient norm : 0.0011119 Eh/α predicted -0.1842570E-04 ( -0.04%) displ. norm : 0.0282419 α lambda -0.6034307E-05 maximum displ.: 0.0137026 α in ANC's #2, #12, #19, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -212.6136085 -0.212614E+03 0.720E-03 0.08 0.0 T 2 -212.6133841 0.224440E-03 0.408E-02 0.10 1.0 T 3 -212.6136128 -0.228728E-03 0.277E-03 0.09 3.3 T 4 -212.6136082 0.464859E-05 0.549E-03 0.09 1.7 T 5 -212.6136128 -0.464918E-05 0.181E-03 0.09 5.0 T 6 -212.6136133 -0.503530E-06 0.522E-04 0.09 17.4 T 7 -212.6136133 -0.169646E-07 0.339E-04 0.09 26.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887194 Eh change -0.6087337E-05 Eh gradient norm : 0.0005812 Eh/α predicted -0.3018328E-05 ( -50.42%) displ. norm : 0.0810470 α lambda -0.9693186E-05 maximum displ.: 0.0385257 α in ANC's #2, #12, #19, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -212.6132615 -0.212613E+03 0.102E-02 0.09 0.0 T 2 -212.6132206 0.408668E-04 0.200E-02 0.08 1.0 T 3 -212.6132073 0.132745E-04 0.199E-02 0.09 1.0 T 4 -212.6132605 -0.531707E-04 0.725E-03 0.09 1.3 T 5 -212.6132624 -0.187639E-05 0.303E-03 0.09 3.0 T 6 -212.6132624 -0.817543E-07 0.443E-04 0.09 20.5 T 7 -212.6132624 -0.216622E-08 0.358E-04 0.09 25.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887296 Eh change -0.1019286E-04 Eh gradient norm : 0.0009433 Eh/α predicted -0.4861312E-05 ( -52.31%) displ. norm : 0.1224782 α lambda -0.1046844E-04 maximum displ.: 0.0611256 α in ANC's #2, #12, #19, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -212.6132530 -0.212613E+03 0.139E-02 0.09 0.0 T 2 -212.6131292 0.123840E-03 0.332E-02 0.10 1.0 T 3 -212.6131877 -0.585523E-04 0.214E-02 0.08 1.0 T 4 -212.6132209 -0.331146E-04 0.155E-02 0.09 1.0 T 5 -212.6132557 -0.347925E-04 0.363E-03 0.09 2.5 T 6 -212.6132562 -0.545675E-06 0.911E-04 0.09 10.0 T 7 -212.6132562 0.277219E-07 0.664E-04 0.09 13.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887390 Eh change -0.9344628E-05 Eh gradient norm : 0.0011461 Eh/α predicted -0.5270185E-05 ( -43.60%) displ. norm : 0.0965427 α lambda -0.7897256E-05 maximum displ.: 0.0526916 α in ANC's #2, #12, #19, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -212.6132603 -0.212613E+03 0.120E-02 0.09 0.0 T 2 -212.6129928 0.267558E-03 0.442E-02 0.07 1.0 T 3 -212.6132293 -0.236543E-03 0.166E-02 0.09 1.0 T 4 -212.6132640 -0.346446E-04 0.525E-03 0.09 1.7 T 5 -212.6132645 -0.580965E-06 0.542E-03 0.09 1.7 T 6 -212.6132647 -0.170103E-06 0.424E-04 0.09 21.5 T 7 -212.6132646 0.128456E-06 0.817E-04 0.09 11.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887472 Eh change -0.8275810E-05 Eh gradient norm : 0.0006485 Eh/α predicted -0.3968006E-05 ( -52.05%) displ. norm : 0.0900544 α lambda -0.7111222E-05 maximum displ.: 0.0531624 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -212.6133418 -0.212613E+03 0.904E-03 0.09 0.0 T 2 -212.6133399 0.188297E-05 0.908E-03 0.09 1.0 T 3 -212.6133228 0.171215E-04 0.121E-02 0.09 1.0 T 4 -212.6133309 -0.809922E-05 0.926E-03 0.08 1.0 T 5 -212.6133411 -0.101798E-04 0.501E-03 0.09 1.8 T 6 -212.6133421 -0.993802E-06 0.557E-04 0.09 16.3 T 7 -212.6133421 -0.610234E-08 0.282E-04 0.09 32.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887557 Eh change -0.8423087E-05 Eh gradient norm : 0.0007031 Eh/α predicted -0.3568773E-05 ( -57.63%) displ. norm : 0.1079412 α lambda -0.7651026E-05 maximum displ.: 0.0658433 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -212.6134993 -0.212613E+03 0.133E-02 0.09 0.0 T 2 -212.6130742 0.425152E-03 0.558E-02 0.07 1.0 T 3 -212.6134735 -0.399265E-03 0.160E-02 0.09 1.0 T 4 -212.6135041 -0.306172E-04 0.544E-03 0.09 1.7 T 5 -212.6134993 0.473447E-05 0.693E-03 0.09 1.3 T 6 -212.6135061 -0.675041E-05 0.669E-04 0.09 13.6 T 7 -212.6135059 0.159125E-06 0.986E-04 0.09 9.2 T 8 -212.6135061 -0.168811E-06 0.167E-04 0.09 54.6 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887641 Eh change -0.8437391E-05 Eh gradient norm : 0.0008277 Eh/α predicted -0.3846755E-05 ( -54.41%) displ. norm : 0.0993305 α lambda -0.5743083E-05 maximum displ.: 0.0623711 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -212.6134166 -0.212613E+03 0.101E-02 0.09 0.0 T 2 -212.6134129 0.370588E-05 0.104E-02 0.09 1.0 T 3 -212.6133811 0.318318E-04 0.162E-02 0.09 1.0 T 4 -212.6134079 -0.267959E-04 0.860E-03 0.08 1.1 T 5 -212.6134162 -0.831826E-05 0.347E-03 0.09 2.6 T 6 -212.6134169 -0.705411E-06 0.489E-04 0.09 18.6 T 7 -212.6134169 0.108193E-07 0.389E-04 0.09 23.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887710 Eh change -0.6915693E-05 Eh gradient norm : 0.0007475 Eh/α predicted -0.2886004E-05 ( -58.27%) displ. norm : 0.1001993 α lambda -0.5794056E-05 maximum displ.: 0.0642993 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -212.6133503 -0.212613E+03 0.107E-02 0.09 0.0 T 2 -212.6132058 0.144572E-03 0.325E-02 0.10 1.0 T 3 -212.6133356 -0.129848E-03 0.131E-02 0.08 1.0 T 4 -212.6133530 -0.173388E-04 0.596E-03 0.09 1.5 T 5 -212.6133533 -0.321861E-06 0.462E-03 0.09 2.0 T 6 -212.6133534 -0.128950E-06 0.857E-04 0.09 10.6 T 7 -212.6133535 -0.702265E-07 0.546E-04 0.09 16.6 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887784 Eh change -0.7389028E-05 Eh gradient norm : 0.0004495 Eh/α predicted -0.2912326E-05 ( -60.59%) displ. norm : 0.1184246 α lambda -0.6971181E-05 maximum displ.: 0.0766744 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -212.6132270 -0.212613E+03 0.125E-02 0.09 0.0 T 2 -212.6130039 0.223141E-03 0.397E-02 0.10 1.0 T 3 -212.6132148 -0.210892E-03 0.140E-02 0.08 1.0 T 4 -212.6132318 -0.170233E-04 0.719E-03 0.09 1.3 T 5 -212.6132317 0.111518E-06 0.491E-03 0.09 1.9 T 6 -212.6132315 0.226272E-06 0.162E-03 0.09 5.6 T 7 -212.6132319 -0.434661E-06 0.768E-04 0.09 11.8 T 8 -212.6132320 -0.121386E-06 0.145E-04 0.09 62.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887874 Eh change -0.9038868E-05 Eh gradient norm : 0.0005375 Eh/α predicted -0.3511696E-05 ( -61.15%) displ. norm : 0.1516275 α lambda -0.8673239E-05 maximum displ.: 0.0988691 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -212.6131309 -0.212613E+03 0.144E-02 0.08 0.0 T 2 -212.6129325 0.198447E-03 0.372E-02 0.10 1.0 T 3 -212.6131003 -0.167807E-03 0.183E-02 0.08 1.0 T 4 -212.6131343 -0.340515E-04 0.100E-02 0.09 1.0 T 5 -212.6131352 -0.825232E-06 0.452E-03 0.09 2.0 T 6 -212.6131344 0.760287E-06 0.218E-03 0.09 4.2 T 7 -212.6131353 -0.891354E-06 0.502E-04 0.09 18.1 T 8 -212.6131353 -0.420294E-07 0.179E-04 0.09 50.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -209.7887986 Eh change -0.1120143E-04 Eh gradient norm : 0.0009087 Eh/α predicted -0.4383357E-05 ( -60.87%) displ. norm : 0.1772338 α lambda -0.1014297E-04 maximum displ.: 0.1165973 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -212.6130512 -0.212613E+03 0.161E-02 0.08 0.0 T 2 -212.6127046 0.346588E-03 0.470E-02 0.11 1.0 T 3 -212.6130485 -0.343842E-03 0.144E-02 0.08 1.0 T 4 -212.6130376 0.108723E-04 0.132E-02 0.08 1.0 T 5 -212.6130576 -0.199954E-04 0.506E-03 0.09 1.8 T 6 -212.6130578 -0.184389E-06 0.262E-03 0.09 3.5 T 7 -212.6130591 -0.133757E-05 0.426E-04 0.09 21.3 T 8 -212.6130591 -0.203368E-07 0.197E-04 0.09 46.3 T 9 -212.6130591 -0.334811E-08 0.127E-04 0.09 71.8 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888118 Eh change -0.1313688E-04 Eh gradient norm : 0.0010703 Eh/α predicted -0.5146002E-05 ( -60.83%) displ. norm : 0.2015074 α lambda -0.1179984E-04 maximum displ.: 0.1341991 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -212.6129611 -0.212613E+03 0.176E-02 0.08 0.0 T 2 -212.6124700 0.491083E-03 0.558E-02 0.11 1.0 T 3 -212.6129669 -0.496893E-03 0.130E-02 0.08 1.0 T 4 -212.6128877 0.791718E-04 0.210E-02 0.08 1.0 T 5 -212.6129664 -0.786479E-04 0.603E-03 0.09 1.5 T 6 -212.6129723 -0.591166E-05 0.137E-03 0.09 6.6 T 7 -212.6129725 -0.234160E-06 0.508E-04 0.09 17.9 T 8 -212.6129725 0.357306E-08 0.302E-04 0.09 30.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888270 Eh change -0.1516581E-04 Eh gradient norm : 0.0010284 Eh/α predicted -0.6010673E-05 ( -60.37%) displ. norm : 0.2115608 α lambda -0.1226058E-04 maximum displ.: 0.1433089 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -212.6130088 -0.212613E+03 0.170E-02 0.08 0.0 T 2 -212.6128000 0.208773E-03 0.352E-02 0.10 1.0 T 3 -212.6129596 -0.159638E-03 0.235E-02 0.08 1.0 T 4 -212.6129356 0.240532E-04 0.204E-02 0.08 1.0 T 5 -212.6130115 -0.759756E-04 0.460E-03 0.09 2.0 T 6 -212.6130128 -0.121795E-05 0.202E-03 0.09 4.5 T 7 -212.6130134 -0.625166E-06 0.376E-04 0.09 24.2 T 8 -212.6130134 0.101372E-07 0.294E-04 0.09 30.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888423 Eh change -0.1536797E-04 Eh gradient norm : 0.0006951 Eh/α predicted -0.6256093E-05 ( -59.29%) displ. norm : 0.1953881 α lambda -0.1034944E-04 maximum displ.: 0.1350012 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -212.6130575 -0.212613E+03 0.157E-02 0.08 0.0 T 2 -212.6129634 0.941061E-04 0.249E-02 0.09 1.0 T 3 -212.6129106 0.527491E-04 0.334E-02 0.08 1.0 T 4 -212.6130424 -0.131714E-03 0.142E-02 0.08 1.0 T 5 -212.6130595 -0.171555E-04 0.407E-03 0.09 2.2 T 6 -212.6130592 0.318936E-06 0.177E-03 0.09 5.1 T 7 -212.6130597 -0.493059E-06 0.475E-04 0.09 19.2 T 8 -212.6130597 -0.261454E-07 0.251E-04 0.09 36.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -209.7888550 Eh change -0.1269938E-04 Eh gradient norm : 0.0004243 Eh/α predicted -0.5264188E-05 ( -58.55%) displ. norm : 0.1579964 α lambda -0.7365050E-05 maximum displ.: 0.1113666 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -212.6131406 -0.212613E+03 0.130E-02 0.09 0.0 T 2 -212.6131190 0.215504E-04 0.133E-02 0.09 1.0 T 3 -212.6128942 0.224853E-03 0.398E-02 0.07 1.0 T 4 -212.6131329 -0.238766E-03 0.105E-02 0.08 1.0 T 5 -212.6131412 -0.823291E-05 0.388E-03 0.09 2.3 T 6 -212.6131412 -0.228495E-07 0.961E-04 0.09 9.5 T 7 -212.6131412 -0.584923E-07 0.654E-04 0.09 13.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888640 Eh change -0.8963519E-05 Eh gradient norm : 0.0004421 Eh/α predicted -0.3726517E-05 ( -58.43%) displ. norm : 0.1255298 α lambda -0.5459857E-05 maximum displ.: 0.0899765 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -212.6131846 -0.212613E+03 0.114E-02 0.09 0.0 T 2 -212.6131140 0.706005E-04 0.216E-02 0.09 1.0 T 3 -212.6131384 -0.243732E-04 0.197E-02 0.08 1.0 T 4 -212.6131776 -0.391642E-04 0.888E-03 0.08 1.0 T 5 -212.6131851 -0.756414E-05 0.377E-03 0.09 2.4 T 6 -212.6131863 -0.113434E-05 0.616E-04 0.09 14.8 T 7 -212.6131863 0.294378E-08 0.381E-04 0.09 23.8 T 8 -212.6131863 -0.970513E-08 0.194E-04 0.09 46.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888708 Eh change -0.6790543E-05 Eh gradient norm : 0.0005048 Eh/α predicted -0.2753812E-05 ( -59.45%) displ. norm : 0.1113643 α lambda -0.4708022E-05 maximum displ.: 0.0803270 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -212.6131446 -0.212613E+03 0.103E-02 0.09 0.0 T 2 -212.6131323 0.122852E-04 0.129E-02 0.08 1.0 T 3 -212.6130894 0.429309E-04 0.201E-02 0.09 1.0 T 4 -212.6131222 -0.328292E-04 0.120E-02 0.08 1.0 T 5 -212.6131385 -0.162535E-04 0.553E-03 0.09 1.6 T 6 -212.6131451 -0.664135E-05 0.651E-04 0.09 14.0 T 7 -212.6131452 -0.673957E-07 0.268E-04 0.09 34.0 T 8 -212.6131452 -0.439579E-08 0.190E-04 0.09 47.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888767 Eh change -0.5974162E-05 Eh gradient norm : 0.0004098 Eh/α predicted -0.2370874E-05 ( -60.31%) displ. norm : 0.1062187 α lambda -0.4577316E-05 maximum displ.: 0.0770323 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -212.6131927 -0.212613E+03 0.103E-02 0.09 0.0 T 2 -212.6131763 0.163125E-04 0.144E-02 0.08 1.0 T 3 -212.6131384 0.379276E-04 0.197E-02 0.09 1.0 T 4 -212.6131763 -0.379001E-04 0.113E-02 0.08 1.0 T 5 -212.6131923 -0.159965E-04 0.402E-03 0.09 2.3 T 6 -212.6131932 -0.851805E-06 0.823E-04 0.09 11.0 T 7 -212.6131932 0.310365E-09 0.715E-04 0.09 12.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888827 Eh change -0.5940676E-05 Eh gradient norm : 0.0003774 Eh/α predicted -0.2304445E-05 ( -61.21%) displ. norm : 0.1215564 α lambda -0.5368583E-05 maximum displ.: 0.0868480 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -212.6130354 -0.212613E+03 0.114E-02 0.09 0.0 T 2 -212.6129891 0.462340E-04 0.184E-02 0.09 1.0 T 3 -212.6129451 0.440156E-04 0.258E-02 0.08 1.0 T 4 -212.6130355 -0.904155E-04 0.685E-03 0.09 1.3 T 5 -212.6130359 -0.389940E-06 0.429E-03 0.09 2.1 T 6 -212.6130363 -0.378185E-06 0.116E-03 0.09 7.8 T 7 -212.6130365 -0.180777E-06 0.538E-04 0.09 16.9 T 8 -212.6130365 -0.511251E-07 0.155E-04 0.09 58.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888899 Eh change -0.7248481E-05 Eh gradient norm : 0.0003888 Eh/α predicted -0.2706893E-05 ( -62.66%) displ. norm : 0.1547599 α lambda -0.7248066E-05 maximum displ.: 0.1088531 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -212.6130492 -0.212613E+03 0.146E-02 0.09 0.0 T 2 -212.6130177 0.314554E-04 0.215E-02 0.08 1.0 T 3 -212.6129606 0.571195E-04 0.253E-02 0.10 1.0 T 4 -212.6129948 -0.342100E-04 0.185E-02 0.08 1.0 T 5 -212.6130349 -0.400494E-04 0.933E-03 0.09 1.0 T 6 -212.6130496 -0.147046E-04 0.192E-03 0.09 4.7 T 7 -212.6130501 -0.566618E-06 0.614E-04 0.09 14.8 T 8 -212.6130502 -0.652967E-07 0.167E-04 0.09 54.4 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7888996 Eh change -0.9663723E-05 Eh gradient norm : 0.0004729 Eh/α predicted -0.3666097E-05 ( -62.06%) displ. norm : 0.2295886 α lambda -0.1069259E-04 maximum displ.: 0.1589976 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -212.6127522 -0.212613E+03 0.210E-02 0.09 0.0 T 2 -212.6126704 0.818337E-04 0.333E-02 0.08 1.0 T 3 -212.6125749 0.955106E-04 0.356E-02 0.10 1.0 T 4 -212.6126414 -0.664745E-04 0.260E-02 0.08 1.0 T 5 -212.6127180 -0.766664E-04 0.138E-02 0.09 1.0 T 6 -212.6127534 -0.353842E-04 0.255E-03 0.09 3.6 T 7 -212.6127544 -0.976407E-06 0.677E-04 0.09 13.4 T 8 -212.6127544 -0.326028E-07 0.277E-04 0.09 32.8 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889133 Eh change -0.1371751E-04 Eh gradient norm : 0.0008385 Eh/α predicted -0.5472999E-05 ( -60.10%) displ. norm : 0.2900581 α lambda -0.1347768E-04 maximum displ.: 0.1990481 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -212.6127067 -0.212613E+03 0.258E-02 0.09 0.0 T 2 -212.6127038 0.287698E-05 0.233E-02 0.09 1.0 T 3 -212.6126686 0.351292E-04 0.245E-02 0.09 1.0 T 4 -212.6121513 0.517327E-03 0.582E-02 0.07 1.0 T 5 -212.6126414 -0.490100E-03 0.179E-02 0.09 1.0 T 6 -212.6127077 -0.662758E-04 0.146E-03 0.09 6.2 T 7 -212.6127079 -0.182615E-06 0.586E-04 0.09 15.5 T 8 -212.6127079 -0.170237E-07 0.259E-04 0.09 35.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889301 Eh change -0.1683172E-04 Eh gradient norm : 0.0008655 Eh/α predicted -0.6992600E-05 ( -58.46%) displ. norm : 0.3128577 α lambda -0.1408565E-04 maximum displ.: 0.2151318 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -212.6123991 -0.212612E+03 0.273E-02 0.09 0.0 T 2 -212.6123697 0.293689E-04 0.321E-02 0.08 1.0 T 3 -212.6122337 0.135973E-03 0.380E-02 0.10 1.0 T 4 -212.6119161 0.317574E-03 0.520E-02 0.07 1.0 T 5 -212.6123219 -0.405746E-03 0.208E-02 0.10 1.0 T 6 -212.6123978 -0.758680E-04 0.461E-03 0.09 2.0 T 7 -212.6124010 -0.322377E-05 0.108E-03 0.09 8.5 T 8 -212.6124010 -0.529160E-07 0.419E-04 0.09 21.7 T 9 -212.6124010 0.782819E-08 0.418E-04 0.09 21.8 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889480 Eh change -0.1789657E-04 Eh gradient norm : 0.0011122 Eh/α predicted -0.7354320E-05 ( -58.91%) displ. norm : 0.3217607 α lambda -0.1607320E-04 maximum displ.: 0.2206302 α in ANC's #2, #1, #9, ... * RMSD in coord.: 0.3000377 α energy gain -0.2913636E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9870696938330790E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010009 0.010079 0.010111 0.010184 0.010230 0.010303 0.010396 0.010415 0.010522 0.010649 0.010727 Highest eigenvalues 2.200938 2.214675 2.347193 2.347682 2.348914 2.447499 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -212.6127651 -0.212613E+03 0.275E-02 0.09 0.0 T 2 -212.6127433 0.218211E-04 0.299E-02 0.08 1.0 T 3 -212.6126097 0.133593E-03 0.378E-02 0.10 1.0 T 4 -212.6121604 0.449297E-03 0.585E-02 0.07 1.0 T 5 -212.6127292 -0.568755E-03 0.162E-02 0.09 1.0 T 6 -212.6127624 -0.332518E-04 0.516E-03 0.09 1.8 T 7 -212.6127670 -0.456956E-05 0.848E-04 0.09 10.7 T 8 -212.6127670 0.132443E-07 0.488E-04 0.09 18.6 T 9 -212.6127670 -0.194942E-07 0.301E-04 0.09 30.2 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -209.7889682 Eh change -0.2017094E-04 Eh gradient norm : 0.0007791 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0238328 α lambda -0.6069392E-06 maximum displ.: 0.0096567 α in ANC's #15, #2, #31, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -212.6130555 -0.212613E+03 0.531E-03 0.09 0.0 T 2 -212.6129992 0.563046E-04 0.203E-02 0.08 1.0 T 3 -212.6130545 -0.552561E-04 0.481E-03 0.09 1.9 T 4 -212.6130559 -0.147643E-05 0.426E-03 0.09 2.1 T 5 -212.6130562 -0.226823E-06 0.152E-03 0.09 6.0 T 6 -212.6130565 -0.353762E-06 0.580E-04 0.09 15.7 T 7 -212.6130565 -0.380429E-07 0.237E-04 0.09 38.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889734 Eh change -0.5231272E-05 Eh gradient norm : 0.0004501 Eh/α predicted -0.2237248E-05 ( -57.23%) displ. norm : 0.1108161 α lambda -0.1575117E-04 maximum displ.: 0.0468476 α in ANC's #15, #2, #31, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -212.6137277 -0.212614E+03 0.227E-02 0.09 0.0 T 2 -212.6136875 0.401734E-04 0.255E-02 0.08 1.0 T 3 -212.6134554 0.232164E-03 0.438E-02 0.10 1.0 T 4 -212.6136864 -0.231020E-03 0.199E-02 0.08 1.0 T 5 -212.6137276 -0.411640E-04 0.772E-03 0.09 1.2 T 6 -212.6137304 -0.287582E-05 0.129E-03 0.09 7.1 T 7 -212.6137301 0.327059E-06 0.162E-03 0.09 5.6 T 8 -212.6137305 -0.361872E-06 0.406E-04 0.09 22.4 T 9 -212.6137305 -0.580255E-08 0.247E-04 0.09 36.8 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889641 Eh change 0.9353158E-05 Eh gradient norm : 0.0032293 Eh/α predicted -0.7925325E-05 (-184.73%) displ. norm : 0.0406150 α lambda -0.3340821E-04 maximum displ.: 0.0162506 α in ANC's #15, #2, #31, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -212.6135724 -0.212614E+03 0.157E-02 0.09 0.0 T 2 -212.6135672 0.513384E-05 0.158E-02 0.09 1.0 T 3 -212.6135115 0.557581E-04 0.225E-02 0.08 1.0 T 4 -212.6134415 0.700352E-04 0.303E-02 0.10 1.0 T 5 -212.6135683 -0.126858E-03 0.673E-03 0.09 1.4 T 6 -212.6135737 -0.537183E-05 0.937E-04 0.09 9.7 T 7 -212.6135736 0.121815E-06 0.119E-03 0.09 7.7 T 8 -212.6135738 -0.228931E-06 0.456E-04 0.09 19.9 T 9 -212.6135738 -0.323679E-07 0.175E-04 0.09 52.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889841 Eh change -0.2002105E-04 Eh gradient norm : 0.0015537 Eh/α predicted -0.1673270E-04 ( -16.42%) displ. norm : 0.0238443 α lambda -0.8224752E-05 maximum displ.: 0.0079377 α in ANC's #29, #28, #26, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -212.6129343 -0.212613E+03 0.867E-03 0.09 0.0 T 2 -212.6128748 0.595905E-04 0.211E-02 0.09 1.0 T 3 -212.6129058 -0.310533E-04 0.153E-02 0.08 1.0 T 4 -212.6129358 -0.300170E-04 0.513E-03 0.09 1.8 T 5 -212.6129356 0.215200E-06 0.363E-03 0.09 2.5 T 6 -212.6129354 0.183732E-06 0.183E-03 0.09 5.0 T 7 -212.6129359 -0.496540E-06 0.817E-04 0.09 11.1 T 8 -212.6129361 -0.129900E-06 0.225E-04 0.09 40.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -209.7889886 Eh change -0.4448660E-05 Eh gradient norm : 0.0008240 Eh/α predicted -0.4113869E-05 ( -7.53%) displ. norm : 0.0256390 α lambda -0.3174988E-05 maximum displ.: 0.0132500 α in ANC's #2, #15, #31, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 97 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0422737 Eh -26.5271 kcal/mol total RMSD : 1.2555322 a0 0.6644 Å total power (kW/mol): -1.1442217 (step) -3.3523 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 33.109 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.782 sec ( 2.363%) ANC generation ... 0 min, 0.075 sec ( 0.225%) coordinate transformation ... 0 min, 0.009 sec ( 0.027%) single point calculation ... 0 min, 28.866 sec ( 87.186%) optimization log ... 0 min, 3.282 sec ( 9.913%) hessian update ... 0 min, 0.011 sec ( 0.034%) rational function ... 0 min, 0.053 sec ( 0.159%) ================ final structure: ================ 121 xtb: 6.5.1 (b24c23e) N -3.23848152101263 4.21812509068044 5.65740833907254 Mo -3.17545132388979 2.91200528915673 4.16518987397370 N -3.65388509904714 1.32387658111856 5.34765953095662 C -2.55047849644008 0.62277596868104 5.95590206383317 C -1.47547030885301 1.63624156222103 6.35150440485997 N -1.26604995402065 2.68709562087859 5.33472678588989 C -0.95552632953367 3.95952976045337 6.01451316572867 C -2.24004450558086 4.53703729232566 6.62962241446585 C -0.16822524447009 2.33094827880256 4.41861438661031 C -0.63317644230083 1.24688114917805 3.43617205570366 N -1.99284098014403 1.60749535736707 3.17405695681077 H -2.13418358259857 5.62250816357981 6.77398376270142 H -2.47279983533648 4.09281933992373 7.61152554196317 H -0.60472706949342 4.66404630822982 5.25664821247310 H -0.17010351241440 3.82048891587870 6.76684946876810 H -0.54459597060335 0.23829775906819 3.86901248589371 H -0.01741788044178 1.27763302992137 2.52494535914791 H 0.72131314314181 2.01462187578554 4.97670329492645 H 0.07500065771748 3.22306698969944 3.83659963157320 H -2.86501423833730 0.09318328175207 6.86717398143153 H -2.15500505129960 -0.13763554540417 5.26323706483348 H -1.81677556632262 2.11902531854277 7.26883952360601 H -0.53093100023308 1.12216415847984 6.56357367239653 C -10.64883465972232 -0.33498942711560 6.42808975632001 C -9.92129991943924 0.91245366504980 6.87743121275122 O -10.42545758662494 2.01873183454811 6.80070217861802 N -8.67927728103790 0.66434515708736 7.37069688053836 C -7.76684619772507 1.55598777008145 7.92156623824595 C -6.58030734159511 1.02459341042394 8.43210293921782 C -5.64980533592584 1.84357475304186 9.03571623014962 C -5.91101722126879 3.19707259022608 9.13806789090448 F -4.97138557419801 3.99161852719195 9.71125613125526 C -7.06947823134345 3.76368229511668 8.61961533748424 C -7.30280810771250 5.23567496113639 8.72224219817837 O -7.24621953294635 5.83359134122038 9.77240997254496 C -7.57589637391070 5.91005431290849 7.39278532210567 C -6.68083939812594 5.33231028779237 6.33335646269667 C -7.18537374387302 4.84179016040496 5.12815289991778 C -6.33176542605424 4.19886456373383 4.24572768747496 N -5.04691069178228 4.03298490322438 4.49868026989856 C -4.53027935838420 4.54670171286828 5.64578499155938 C -5.32114961142961 5.22024977749300 6.58223371729898 C -7.99345149780249 2.92719216694892 8.00464174207968 C -1.87885436346630 -5.02067142335642 7.25825905154367 C -2.34709950325137 -4.41454519769281 5.95655540798710 O -3.27356341684353 -3.63259671282435 5.88148937974659 N -1.60745873626024 -4.83193404445641 4.88805727208890 C -1.76183108398782 -4.54738597961643 3.52948018922017 C -0.77687543551373 -5.01630728346926 2.65588713826044 C -0.88843471419633 -4.80005240596921 1.29761321843994 C -1.97717011233794 -4.10199102632632 0.80838913972525 F -2.07632707411811 -3.95404792085976 -0.53577160928819 C -2.97087463840100 -3.60659425713801 1.64917873268684 C -4.19249774272852 -2.91256762907272 1.15148016501933 O -5.28740566315815 -3.18477051530810 1.60231241044378 C -3.99608931433303 -1.80746516749231 0.13249334981014 C -3.98279941599001 -0.53544192255661 0.94156348785420 C -5.13851394351497 0.24209279882070 1.06323068737429 C -5.11806587141378 1.37203466337255 1.86245961777653 N -4.03543478452293 1.75669336000374 2.51591938631233 C -2.89631732123348 1.01497905480478 2.40290454220887 C -2.83948540719475 -0.14672480299441 1.61941745831705 C -2.85159846004700 -3.85321314045467 3.01648812013365 C -6.62023267641629 -5.67500356711775 13.56052001977783 C -6.38275093033268 -6.19102521124897 12.16039086323083 O -5.98021575084758 -7.30982900031433 11.91926296742495 N -6.66785197392165 -5.25335322456323 11.20555299731085 C -6.57796800911043 -5.35141294292420 9.81660182588974 C -6.21280481733067 -6.52871358188086 9.16087363482008 C -6.15568252552730 -6.55268008369549 7.77848853191055 C -6.43145317765616 -5.41432125191589 7.04880017370144 F -6.39172646735170 -5.51406317060831 5.69726633005824 C -6.78336417931404 -4.21115152758211 7.66920512619853 C -7.05499376755202 -2.94254122612363 6.97248558258244 O -7.72298517176576 -2.06602305900142 7.52096131356341 C -6.43374045442129 -2.75084201325122 5.61049899589542 C -6.23405459625684 -1.29506952818813 5.29900091717663 C -7.27598915300132 -0.50445131559526 4.81646540090066 C -7.01169445214415 0.83413351456363 4.58812752860032 N -5.84136116366701 1.40307122572959 4.77995689032756 C -4.81522278768132 0.65812486319029 5.23023125170087 C -5.00464815748292 -0.71352465561915 5.52150528762687 C -6.86730052364873 -4.21946241211300 9.06522397031572 H -10.13533754471684 -1.23905926979302 6.73996467560616 H -11.65751740893010 -0.32105504660026 6.83537878962504 H -10.73430084254359 -0.31855080185177 5.34279554773920 H -8.35012474767955 -0.29917767365007 7.34365930548665 H -6.40006912559952 -0.03599128599441 8.34712486729809 H -4.73093123449338 1.44803099561094 9.43855529771144 H -7.42251959291243 6.98569834691804 7.51190151889778 H -8.62364472447073 5.74117403710255 7.13433969217601 H -8.23355728685488 4.93637892597524 4.89453132027113 H -6.70302291514006 3.80097432645677 3.31154065795125 H -4.88703253673886 5.59374288295603 7.49801814054168 H -8.90932807143863 3.33150085504451 7.60840958554167 H -0.83339798686064 -4.77843431820455 7.43604531555879 H -2.48184022011341 -4.63190635689550 8.07407813966831 H -1.98764574454947 -6.10271152980276 7.22344175626212 H -0.83652735630558 -5.45581662252132 5.09534658398276 H 0.07052128115512 -5.56433146755326 3.03935471428637 H -0.14873277625282 -5.17449357587318 0.60809052270704 H -3.06601656231621 -1.91919322574843 -0.41831478377989 H -4.84274894968577 -1.80292236268921 -0.55432799456638 H -6.04181585540864 -0.03889455707886 0.54660652474934 H -6.00069384668440 1.98669853213642 1.97238746009521 H -1.92775661971444 -0.72229780849509 1.56309606797683 H -3.62771032924564 -3.49231716827830 3.67067873902548 H -7.66541054585619 -5.39902268131354 13.68464267923139 H -6.36859594824129 -6.45301159167734 14.27562549648861 H -6.00186832377207 -4.79987312119757 13.74927481884446 H -6.98780250538939 -4.35237435536572 11.53911635408267 H -5.98525182529575 -7.41273877294593 9.73167368602965 H -5.89853307789702 -7.45978971007521 7.25455271626891 H -7.09147397953285 -3.21334353397293 4.86763935897393 H -5.47494702409356 -3.26973090512895 5.58255283832683 H -8.24932148537175 -0.92528482248644 4.61830532146013 H -7.79503032323104 1.49260193132636 4.22713059515147 H -4.19384779123443 -1.33446609628271 5.86818554207160 H -7.15574619416242 -3.29672307239795 9.54872622357161 N -2.59164253759968 4.23493750235306 3.01384786894156 N -2.19882150033116 5.02000780867742 2.29711726419238 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9841 N1-C8=1.4296 N1-C41=1.3330 Mo2-N1=1.9841 Mo2-N3=2.0370 Mo2-N6=2.2504 Mo2-N11=2.0206 Mo2-N40=2.2068 Mo2-C41=2.5884 Mo2-N60=2.1896 Mo2-C61=2.6043 Mo2-N120=1.8484 N3-Mo2=2.0370 N3-C4=1.4419 N3-C81=1.3438 C4-N3=1.4419 C4-C5=1.5295 C4-H20=1.0999 C4-H21=1.1020 C5-C4=1.5295 C5-N6=1.4772 C5-H22=1.0914 C5-H23=1.0961 N6-Mo2=2.2504 N6-C5=1.4772 N6-C7=1.4757 N6-C9=1.4735 C7-N6=1.4757 C7-C8=1.5368 C7-H14=1.0926 C7-H15=1.0965 C8-N1=1.4296 C8-C7=1.5368 C8-H12=1.1001 C8-H13=1.1026 C9-N6=1.4735 C9-C10=1.5351 C9-H18=1.0967 C9-H19=1.0926 C10-C9=1.5351 C10-N11=1.4309 C10-H16=1.1011 C10-H17=1.1002 N11-Mo2=2.0206 N11-C10=1.4309 N11-C61=1.3274 H12-C8=1.1001 H13-C8=1.1026 H14-C7=1.0926 H15-C7=1.0965 H16-C10=1.1011 H17-C10=1.1002 H18-C9=1.0967 H19-C9=1.0926 H20-C4=1.0999 H21-C4=1.1020 H22-C5=1.0914 H23-C5=1.0961 C24-C25=1.5124 C24-H84=1.0855 C24-H85=1.0879 C24-H86=1.0888 C25-C24=1.5124 C25-O26=1.2182 C25-N27=1.3592 O26-C25=1.2182 N27-C25=1.3592 N27-C28=1.3896 N27-H87=1.0186 C28-N27=1.3896 C28-C29=1.3967 C28-C43=1.3923 C29-C28=1.3967 C29-C30=1.3787 C29-H88=1.0791 C30-C29=1.3787 C30-C31=1.3823 C30-H89=1.0785 C31-C30=1.3823 C31-F32=1.3575 C31-C33=1.3899 F32-C31=1.3575 C33-C31=1.3899 C33-C34=1.4939 C33-C43=1.3898 C34-C33=1.4939 C34-O35=1.2098 C34-C36=1.5155 O35-C34=1.2098 C36-C34=1.5155 C36-C37=1.5024 C36-H90=1.0930 C36-H91=1.0923 C37-C36=1.5024 C37-C38=1.3956 C37-C42=1.3868 C38-C37=1.3956 C38-C39=1.3859 C38-H92=1.0781 C39-C38=1.3859 C39-N40=1.3200 C39-H93=1.0811 N40-Mo2=2.2068 N40-C39=1.3200 N40-C41=1.3589 C41-N1=1.3330 C41-Mo2=2.5884 C41-N40=1.3589 C41-C42=1.3986 C42-C37=1.3868 C42-C41=1.3986 C42-H94=1.0801 C43-C28=1.3923 C43-C33=1.3898 C43-H95=1.0767 C44-C45=1.5103 C44-H96=1.0878 C44-H97=1.0864 C44-H98=1.0881 C45-C44=1.5103 C45-O46=1.2147 C45-N47=1.3649 O46-C45=1.2147 N47-C45=1.3649 N47-C48=1.3966 N47-H99=1.0132 C48-N47=1.3966 C48-C49=1.3976 C48-C63=1.3902 C49-C48=1.3976 C49-C50=1.3799 C49-H100=1.0796 C50-C49=1.3799 C50-C51=1.3827 C50-H101=1.0783 C51-C50=1.3827 C51-F52=1.3559 C51-C53=1.3928 F52-C51=1.3559 C53-C51=1.3928 C53-C54=1.4906 C53-C63=1.3945 C54-C53=1.4906 C54-O55=1.2150 C54-C56=1.5160 O55-C54=1.2150 C56-C54=1.5160 C56-C57=1.5076 C56-H102=1.0867 C56-H103=1.0902 C57-C56=1.5076 C57-C58=1.3982 C57-C62=1.3848 C58-C57=1.3982 C58-C59=1.3842 C58-H104=1.0779 C59-C58=1.3842 C59-N60=1.3218 C59-H105=1.0812 N60-Mo2=2.1896 N60-C59=1.3218 N60-C61=1.3640 C61-Mo2=2.6043 C61-N11=1.3274 C61-N60=1.3640 C61-C62=1.4024 C62-C57=1.3848 C62-C61=1.4024 C62-H106=1.0797 C63-C48=1.3902 C63-C53=1.3945 C63-H107=1.0773 C64-C65=1.5110 C64-H108=1.0881 C64-H109=1.0863 C64-H110=1.0881 C65-C64=1.5110 C65-O66=1.2132 C65-N67=1.3683 O66-C65=1.2132 N67-C65=1.3683 N67-C68=1.3953 N67-H111=1.0126 C68-N67=1.3953 C68-C69=1.3962 C68-C83=1.3891 C69-C68=1.3962 C69-C70=1.3838 C69-H112=1.0766 C70-C69=1.3838 C70-C71=1.3800 C70-H113=1.0786 C71-C70=1.3800 C71-F72=1.3558 C71-C73=1.3987 F72-C71=1.3558 C73-C71=1.3987 C73-C74=1.4726 C73-C83=1.3986 C74-C73=1.4726 C74-O75=1.2310 C74-C76=1.5092 O75-C74=1.2310 C76-C74=1.5092 C76-C77=1.5021 C76-H114=1.0947 C76-H115=1.0906 C77-C76=1.5021 C77-C78=1.3941 C77-C82=1.3781 C78-C77=1.3941 C78-C79=1.3834 C78-H116=1.0788 C79-C78=1.3834 C79-N80=1.3154 C79-H117=1.0851 N80-C79=1.3154 N80-C81=1.3456 C81-N3=1.3438 C81-N80=1.3456 C81-C82=1.4150 C82-C77=1.3781 C82-C81=1.4150 C82-H118=1.0785 C83-C68=1.3891 C83-C73=1.3986 C83-H119=1.0809 H84-C24=1.0855 H85-C24=1.0879 H86-C24=1.0888 H87-N27=1.0186 H88-C29=1.0791 H89-C30=1.0785 H90-C36=1.0930 H91-C36=1.0923 H92-C38=1.0781 H93-C39=1.0811 H94-C42=1.0801 H95-C43=1.0767 H96-C44=1.0878 H97-C44=1.0864 H98-C44=1.0881 H99-N47=1.0132 H100-C49=1.0796 H101-C50=1.0783 H102-C56=1.0867 H103-C56=1.0902 H104-C58=1.0779 H105-C59=1.0812 H106-C62=1.0797 H107-C63=1.0773 H108-C64=1.0881 H109-C64=1.0863 H110-C64=1.0881 H111-N67=1.0126 H112-C69=1.0766 H113-C70=1.0786 H114-C76=1.0947 H115-C76=1.0906 H116-C78=1.0788 H117-C79=1.0851 H118-C82=1.0785 H119-C83=1.0809 N120-Mo2=1.8484 N120-N121=1.1333 N121-N120=1.1333 C H Rav=1.0874 sigma=0.0079 Rmin=1.0766 Rmax=1.1026 45 C C Rav=1.4304 sigma=0.0573 Rmin=1.3781 Rmax=1.5368 45 N H Rav=1.0148 sigma=0.0027 Rmin=1.0126 Rmax=1.0186 3 N C Rav=1.3825 sigma=0.0520 Rmin=1.3154 Rmax=1.4772 21 N N Rav=1.1333 sigma=0.0000 Rmin=1.1333 Rmax=1.1333 1 O C Rav=1.2170 sigma=0.0067 Rmin=1.2098 Rmax=1.2310 6 F C Rav=1.3564 sigma=0.0008 Rmin=1.3558 Rmax=1.3575 3 Mo C Rav=2.5964 sigma=0.0079 Rmin=2.5884 Rmax=2.6043 2 Mo N Rav=2.0767 sigma=0.1338 Rmin=1.8484 Rmax=2.2504 7 selected bond angles (degree) -------------------- C8-N1-Mo2=129.50 C41-N1-Mo2=100.75 C41-N1-C8=128.89 N3-Mo2-N1= 93.97 N6-Mo2-N1= 72.66 N6-Mo2-N3= 79.61 N11-Mo2-N1=144.34 N11-Mo2-N3= 85.35 N11-Mo2-N6= 72.17 N40-Mo2-N1= 61.64 N40-Mo2-N3= 96.26 N40-Mo2-N6=133.77 N40-Mo2-N11=153.95 C41-Mo2-N1= 30.39 C41-Mo2-N3= 92.14 C41-Mo2-N6=102.12 C41-Mo2-N11=174.08 C41-Mo2-N40= 31.67 N60-Mo2-N1=154.34 N60-Mo2-N3= 86.19 N60-Mo2-N6=132.22 N60-Mo2-N11= 61.30 N60-Mo2-N40= 92.80 N60-Mo2-C41=123.95 C61-Mo2-N1=172.68 C61-Mo2-N3= 81.38 C61-Mo2-N6=100.83 C61-Mo2-N11= 30.12 C61-Mo2-N40=124.27 C61-Mo2-C41=154.58 C61-Mo2-N60= 31.58 N120-Mo2-N1= 90.42 N120-Mo2-N3=173.61 N120-Mo2-N6= 97.31 N120-Mo2-N11= 88.38 N120-Mo2-N40= 89.91 N120-Mo2-C41= 93.99 N120-Mo2-N60= 91.86 N120-Mo2-C61= 93.78 C4-N3-Mo2=116.37 C81-N3-Mo2=122.58 C81-N3-C4=117.21 C5-C4-N3=108.95 H20-C4-N3=111.39 H20-C4-C5=107.80 H21-C4-N3=110.18 H21-C4-C5=111.57 H21-C4-H20=106.93 N6-C5-C4=113.14 H22-C5-C4=106.90 H22-C5-N6=107.95 H23-C5-C4=110.18 H23-C5-N6=110.16 H23-C5-H22=108.32 C5-N6-Mo2=107.97 C7-N6-Mo2=109.38 C7-N6-C5=109.04 C9-N6-Mo2=109.46 C9-N6-C5=111.20 C9-N6-C7=109.76 C8-C7-N6=109.42 H14-C7-N6=107.70 H14-C7-C8=107.68 H15-C7-N6=110.95 H15-C7-C8=111.82 H15-C7-H14=109.13 C7-C8-N1=103.16 H12-C8-N1=112.12 H12-C8-C7=110.05 H13-C8-N1=111.61 H13-C8-C7=112.43 H13-C8-H12=107.52 C10-C9-N6=110.05 H18-C9-N6=110.95 H18-C9-C10=111.57 H19-C9-N6=107.44 H19-C9-C10=107.64 H19-C9-H18=109.03 N11-C10-C9=103.12 H16-C10-C9=111.77 H16-C10-N11=112.29 H17-C10-C9=109.93 H17-C10-N11=111.90 H17-C10-H16=107.83 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 82.47 N3-Mo2-N1-C41=272.53 N6-Mo2-N1-C8= 4.66 N6-Mo2-N1-C41=194.71 N11-Mo2-N1-C8=354.93 N11-Mo2-N1-C41=184.99 N40-Mo2-N1-C8=177.46 N40-Mo2-N1-C41= 7.51 C41-Mo2-N1-C8=169.94 N60-Mo2-N1-C8=171.94 N60-Mo2-N1-C41= 2.00 C61-Mo2-N1-C8= 32.25 C61-Mo2-N1-C41=222.31 N120-Mo2-N1-C8=267.13 N120-Mo2-N1-C41= 97.18 C4-N3-Mo2-N1=270.23 C4-N3-Mo2-N6=341.78 C4-N3-Mo2-N11= 54.48 C4-N3-Mo2-N40=208.35 C4-N3-Mo2-C41=239.85 C4-N3-Mo2-N60=115.95 C4-N3-Mo2-C61= 84.55 C4-N3-Mo2-N120= 43.47 C81-N3-Mo2-N1=112.90 C81-N3-Mo2-N6=184.45 C81-N3-Mo2-N11=257.15 C81-N3-Mo2-N40= 51.03 C81-N3-Mo2-C41= 82.52 C81-N3-Mo2-N60=318.63 C81-N3-Mo2-C61=287.22 C81-N3-Mo2-N120=246.14 C5-C4-N3-Mo2= 37.10 C5-C4-N3-C81=195.68 H20-C4-N3-Mo2=155.90 H20-C4-N3-C81=314.47 H21-C4-N3-Mo2=274.40 H21-C4-N3-C81= 72.97 N6-C5-C4-N3=318.91 N6-C5-C4-H20=197.89 N6-C5-C4-H21= 80.77 H22-C5-C4-N3= 77.60 H22-C5-C4-H20=316.58 H22-C5-C4-H21=199.47 H23-C5-C4-N3=195.10 H23-C5-C4-H20= 74.08 H23-C5-C4-H21=316.97 C5-N6-Mo2-N1= 92.41 C5-N6-Mo2-N3=354.88 C5-N6-Mo2-N11=266.47 C5-N6-Mo2-N40= 83.62 C5-N6-Mo2-C41= 84.85 C5-N6-Mo2-N60=279.80 C5-N6-Mo2-C61=275.85 C5-N6-Mo2-N120=180.55 C7-N6-Mo2-N1=333.88 C7-N6-Mo2-N3=236.35 C7-N6-Mo2-N11=147.94 C7-N6-Mo2-N40=325.09 C7-N6-Mo2-C41=326.33 C7-N6-Mo2-N60=161.27 C7-N6-Mo2-C61=157.32 C7-N6-Mo2-N120= 62.03 C9-N6-Mo2-N1=213.59 C9-N6-Mo2-N3=116.07 C9-N6-Mo2-N11= 27.65 C9-N6-Mo2-N40=204.81 C9-N6-Mo2-C41=206.04 C9-N6-Mo2-N60= 40.99 C9-N6-Mo2-C61= 37.04 C9-N6-Mo2-N120=301.74 Mo2-N6-C5-C4= 26.05 Mo2-N6-C5-H22=267.96 Mo2-N6-C5-H23=149.87 C7-N6-C5-C4=144.79 C7-N6-C5-H22= 26.71 C7-N6-C5-H23=268.61 C9-N6-C5-C4=265.95 C9-N6-C5-H22=147.86 C9-N6-C5-H23= 29.77 C8-C7-N6-Mo2= 43.15 C8-C7-N6-C5=285.29 C8-C7-N6-C9=163.26 H14-C7-N6-Mo2=286.38 H14-C7-N6-C5=168.51 H14-C7-N6-C9= 46.48 H15-C7-N6-Mo2=167.00 H15-C7-N6-C5= 49.14 H15-C7-N6-C9=287.11 C7-C8-N1-Mo2= 16.65 C7-C8-N1-C41=183.92 H12-C8-N1-Mo2=135.02 H12-C8-N1-C41=302.29 H13-C8-N1-Mo2=255.72 H13-C8-N1-C41= 62.98 N1-C8-C7-N6=322.48 N1-C8-C7-H14= 79.27 N1-C8-C7-H15=199.14 H12-C8-C7-N6=202.67 H12-C8-C7-H14=319.46 H12-C8-C7-H15= 79.34 H13-C8-C7-N6= 82.85 H13-C8-C7-H14=199.65 H13-C8-C7-H15=319.52 C10-C9-N6-Mo2=315.64 C10-C9-N6-C5= 74.86 C10-C9-N6-C7=195.59 H18-C9-N6-Mo2=191.66 H18-C9-N6-C5=310.88 H18-C9-N6-C7= 71.61 H19-C9-N6-Mo2= 72.57 H19-C9-N6-C5=191.79 H19-C9-N6-C7=312.52 N11-C10-C9-N6= 36.77 N11-C10-C9-H18=160.39 N11-C10-C9-H19=279.97 H16-C10-C9-N6=275.94 H16-C10-C9-H18= 39.56 H16-C10-C9-H19=159.14 H17-C10-C9-N6=156.24 H17-C10-C9-H18=279.86 H17-C10-C9-H19= 39.44 CMA Distance (Angstroems) --------------------------- R(CMA): 6.1495 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 346 : : # atomic orbitals 345 : : # shells 195 : : # electrons 375 : : 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 -212.6129361 -0.212613E+03 0.135E-04 0.09 0.0 T 2 -212.6129360 0.810160E-07 0.660E-04 0.09 13.8 T 3 -212.6129361 -0.816610E-07 0.205E-04 0.09 44.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8386384 -22.8205 ... ... ... ... 182 2.0000 -0.3900400 -10.6135 183 2.0000 -0.3735681 -10.1653 184 2.0000 -0.3659661 -9.9584 185 2.0000 -0.3551786 -9.6649 186 2.0000 -0.3460131 -9.4155 187 1.9946 -0.3113838 -8.4732 188 0.8471 -0.3014462 -8.2028 (HOMO) 189 0.1574 -0.2982624 -8.1161 (LUMO) 190 0.0010 -0.2932619 -7.9801 191 -0.2831631 -7.7053 192 -0.2662864 -7.2460 193 -0.2589885 -7.0474 ... ... ... 345 1.3598237 37.0027 ------------------------------------------------------------- HL-Gap 0.0031838 Eh 0.0866 eV Fermi-level -0.3031447 Eh -8.2490 eV SCC (total) 0 d, 0 h, 0 min, 0.170 sec SCC setup ... 0 min, 0.003 sec ( 1.988%) Dispersion ... 0 min, 0.005 sec ( 2.841%) classical contributions ... 0 min, 0.000 sec ( 0.187%) integral evaluation ... 0 min, 0.017 sec ( 9.711%) iterations ... 0 min, 0.064 sec ( 37.642%) molecular gradient ... 0 min, 0.079 sec ( 46.415%) printout ... 0 min, 0.002 sec ( 1.186%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -209.788988569607 Eh :: :: total w/o Gsasa/hb -209.731681567487 Eh :: :: gradient norm 0.000825830124 Eh/a0 :: :: HOMO-LUMO gap 0.086635434180 eV :: ::.................................................:: :: SCC energy -212.612936057154 Eh :: :: -> isotropic ES 0.338957369834 Eh :: :: -> anisotropic ES 0.000620601834 Eh :: :: -> anisotropic XC 0.083321581815 Eh :: :: -> dispersion -0.188674689729 Eh :: :: -> Gsolv -0.094480573219 Eh :: :: -> Gelec -0.037173571099 Eh :: :: -> Gsasa -0.061830881991 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.811910537071 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00083 estimated CPU time 129.53 min estimated wall time 10.80 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -29.07 9.30 12.50 14.25 15.34 19.50 eigval : 25.54 30.16 32.21 35.00 35.66 39.97 eigval : 40.85 44.54 46.75 53.61 59.82 62.67 eigval : 67.23 68.32 71.48 74.41 76.39 80.15 eigval : 82.48 83.85 88.72 94.70 98.57 103.69 eigval : 106.09 110.14 112.70 117.23 119.53 120.06 eigval : 128.80 131.99 135.82 150.48 160.38 164.48 eigval : 171.14 172.26 174.01 175.90 178.47 182.13 eigval : 185.69 194.82 200.30 209.14 218.94 229.54 eigval : 238.95 245.22 252.46 253.63 257.07 264.16 eigval : 273.30 284.89 285.91 288.70 302.90 304.70 eigval : 315.69 317.11 318.13 331.61 334.48 340.95 eigval : 344.30 352.37 356.40 365.57 367.26 368.50 eigval : 372.96 374.81 376.83 378.64 394.87 399.91 eigval : 410.14 416.54 418.58 423.86 435.03 441.55 eigval : 443.58 457.18 473.14 477.24 478.83 488.65 eigval : 489.30 492.33 496.94 508.47 510.89 519.64 eigval : 522.51 527.36 529.14 530.86 536.21 547.91 eigval : 551.49 553.25 553.84 560.99 568.72 573.78 eigval : 575.95 580.76 596.10 598.23 614.40 618.18 eigval : 621.00 625.48 633.25 634.83 639.38 640.35 eigval : 646.81 650.86 655.95 663.51 676.07 677.61 eigval : 680.51 698.77 700.71 708.73 716.14 737.03 eigval : 741.86 765.34 771.66 774.99 777.06 781.52 eigval : 787.65 793.33 799.58 800.46 812.24 818.18 eigval : 819.90 822.55 826.42 828.97 842.73 843.79 eigval : 867.49 872.82 873.72 875.58 875.64 881.91 eigval : 888.00 900.04 901.33 906.39 906.80 908.83 eigval : 913.32 915.87 920.01 935.19 936.10 948.58 eigval : 971.43 972.37 974.18 977.02 978.63 987.20 eigval : 992.00 998.02 998.84 999.01 999.89 1000.52 eigval : 1002.12 1007.53 1013.76 1016.36 1030.44 1033.68 eigval : 1039.51 1041.92 1045.82 1053.21 1055.48 1074.52 eigval : 1093.13 1096.74 1101.45 1104.98 1111.13 1117.74 eigval : 1119.31 1122.80 1129.01 1131.88 1136.49 1146.45 eigval : 1149.48 1155.77 1157.22 1172.17 1175.05 1178.55 eigval : 1184.25 1186.74 1188.65 1189.13 1190.32 1192.73 eigval : 1194.39 1201.06 1211.84 1213.22 1214.35 1223.05 eigval : 1225.68 1227.78 1232.04 1232.35 1236.32 1239.27 eigval : 1242.55 1259.25 1261.65 1263.39 1273.13 1274.80 eigval : 1279.58 1289.61 1292.75 1293.65 1298.08 1298.99 eigval : 1301.63 1309.91 1327.48 1331.03 1334.36 1335.20 eigval : 1344.81 1348.34 1351.04 1354.86 1357.51 1364.82 eigval : 1368.85 1370.71 1373.03 1381.67 1400.94 1413.61 eigval : 1424.64 1425.33 1426.40 1431.52 1432.66 1436.74 eigval : 1439.10 1441.04 1443.45 1446.90 1448.47 1449.49 eigval : 1454.77 1455.97 1458.84 1459.26 1462.60 1463.10 eigval : 1463.58 1465.62 1471.42 1472.27 1476.23 1481.32 eigval : 1484.93 1498.85 1531.09 1538.51 1542.90 1545.39 eigval : 1551.24 1554.96 1560.74 1565.12 1572.44 1574.59 eigval : 1588.31 1590.24 1601.71 1650.27 1693.82 1713.07 eigval : 1714.01 1716.48 2106.58 2825.09 2827.45 2840.09 eigval : 2875.24 2875.95 2876.90 2913.39 2919.58 2921.77 eigval : 2942.32 2968.13 2968.97 2976.54 2977.26 2987.75 eigval : 3003.06 3011.54 3012.37 3020.85 3025.20 3026.34 eigval : 3028.41 3029.98 3039.04 3039.29 3057.05 3060.21 eigval : 3064.97 3065.60 3066.55 3079.74 3083.46 3084.84 eigval : 3087.19 3088.95 3097.61 3102.95 3103.26 3105.77 eigval : 3108.05 3110.47 3113.33 3129.20 3131.86 3133.32 eigval : 3264.57 3391.77 3399.92 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8386385 -22.8205 ... ... ... ... 176 2.0000 -0.4061408 -11.0517 177 2.0000 -0.4050136 -11.0210 178 2.0000 -0.4037484 -10.9866 179 2.0000 -0.4016247 -10.9288 180 2.0000 -0.3973792 -10.8132 181 2.0000 -0.3962175 -10.7816 182 2.0000 -0.3900399 -10.6135 183 2.0000 -0.3735679 -10.1653 184 2.0000 -0.3659659 -9.9584 185 2.0000 -0.3551784 -9.6649 186 2.0000 -0.3460128 -9.4155 187 1.9946 -0.3113835 -8.4732 188 0.8471 -0.3014461 -8.2028 (HOMO) 189 0.1573 -0.2982614 -8.1161 (LUMO) 190 0.0010 -0.2932621 -7.9801 191 -0.2831630 -7.7053 192 -0.2662863 -7.2460 193 -0.2589881 -7.0474 194 -0.2546266 -6.9287 195 -0.2529938 -6.8843 196 -0.2470590 -6.7228 197 -0.2361087 -6.4248 198 -0.2359402 -6.4203 199 -0.2309414 -6.2842 ... ... ... 345 1.3598255 37.0027 ------------------------------------------------------------- HL-Gap 0.0031847 Eh 0.0867 eV Fermi-level -0.3031443 Eh -8.2490 eV # Z covCN q C6AA α(0) 1 7 N 2.759 -0.216 25.712 7.531 2 42 Mo 7.363 0.411 369.697 39.546 3 7 N 2.692 -0.281 27.263 7.755 4 6 C 3.845 0.031 20.024 6.365 5 6 C 3.812 -0.017 20.865 6.502 6 7 N 3.515 -0.076 22.710 7.078 7 6 C 3.818 -0.017 20.869 6.501 8 6 C 3.770 0.019 20.279 6.417 9 6 C 3.814 -0.016 20.854 6.500 10 6 C 3.762 0.021 20.267 6.417 11 7 N 2.760 -0.232 26.072 7.584 12 1 H 0.923 0.063 2.160 2.298 13 1 H 0.923 0.056 2.242 2.342 14 1 H 0.924 0.088 1.896 2.153 15 1 H 0.924 0.077 2.009 2.217 16 1 H 0.923 0.053 2.288 2.365 17 1 H 0.923 0.062 2.178 2.308 18 1 H 0.924 0.076 2.025 2.225 19 1 H 0.924 0.087 1.912 2.162 20 1 H 0.923 0.037 2.491 2.468 21 1 H 0.923 0.038 2.473 2.459 22 1 H 0.924 0.079 1.990 2.206 23 1 H 0.924 0.071 2.076 2.253 24 6 C 3.757 -0.147 23.381 6.894 25 6 C 2.747 0.285 22.163 7.708 26 8 O 0.858 -0.459 22.903 6.416 27 7 N 2.698 -0.182 24.934 7.416 28 6 C 2.903 0.085 26.113 8.379 29 6 C 2.931 -0.047 29.177 8.859 30 6 C 2.915 -0.045 29.120 8.849 31 6 C 2.789 0.165 24.439 8.098 32 9 F 0.786 -0.240 11.662 4.034 33 6 C 2.968 -0.026 28.642 8.778 34 6 C 2.822 0.254 22.735 7.813 35 8 O 0.857 -0.381 21.302 6.188 36 6 C 3.811 -0.092 22.244 6.713 37 6 C 2.979 0.028 27.361 8.580 38 6 C 2.916 -0.067 29.657 8.930 39 6 C 2.884 0.062 26.609 8.457 40 7 N 2.714 -0.128 23.780 7.243 41 6 C 3.431 0.157 20.591 6.919 42 6 C 2.915 -0.077 29.911 8.968 43 6 C 2.927 -0.047 29.155 8.855 44 6 C 3.758 -0.154 23.541 6.917 45 6 C 2.745 0.283 22.201 7.715 46 8 O 0.858 -0.450 22.709 6.389 47 7 N 2.697 -0.150 24.244 7.313 48 6 C 2.900 0.075 26.315 8.411 49 6 C 2.929 -0.050 29.250 8.869 50 6 C 2.915 -0.043 29.078 8.842 51 6 C 2.786 0.162 24.481 8.105 52 9 F 0.786 -0.240 11.653 4.032 53 6 C 2.965 -0.027 28.662 8.782 54 6 C 2.834 0.245 22.901 7.842 55 8 O 0.857 -0.403 21.736 6.251 56 6 C 3.810 -0.086 22.127 6.696 57 6 C 2.989 0.033 27.262 8.565 58 6 C 2.916 -0.068 29.695 8.936 59 6 C 2.881 0.059 26.676 8.467 60 7 N 2.724 -0.145 24.128 7.295 61 6 C 3.404 0.160 21.062 7.078 62 6 C 2.913 -0.082 30.063 8.991 63 6 C 2.929 -0.035 28.871 8.812 64 6 C 3.758 -0.155 23.543 6.918 65 6 C 2.746 0.282 22.216 7.718 66 8 O 0.857 -0.438 22.464 6.355 67 7 N 2.698 -0.153 24.307 7.322 68 6 C 2.899 0.074 26.345 8.416 69 6 C 2.922 -0.044 29.103 8.847 70 6 C 2.916 -0.047 29.155 8.854 71 6 C 2.783 0.160 24.535 8.113 72 9 F 0.786 -0.243 11.684 4.038 73 6 C 2.964 -0.032 28.795 8.802 74 6 C 2.824 0.232 23.148 7.884 75 8 O 0.857 -0.453 22.769 6.397 76 6 C 3.811 -0.084 22.097 6.691 77 6 C 2.978 0.026 27.429 8.591 78 6 C 2.916 -0.074 29.834 8.957 79 6 C 2.896 0.059 26.674 8.468 80 7 N 1.868 -0.271 27.887 7.828 81 6 C 2.979 0.171 24.329 8.091 82 6 C 2.920 -0.085 30.121 9.000 83 6 C 2.938 -0.050 29.230 8.867 84 1 H 0.925 0.060 2.198 2.318 85 1 H 0.925 0.077 2.006 2.215 86 1 H 0.925 0.075 2.036 2.231 87 1 H 0.860 0.237 0.934 1.514 88 1 H 0.926 0.058 2.222 2.331 89 1 H 0.926 0.073 2.053 2.241 90 1 H 0.924 0.082 1.960 2.189 91 1 H 0.924 0.087 1.904 2.158 92 1 H 0.926 0.044 2.390 2.418 93 1 H 0.926 0.055 2.252 2.347 94 1 H 0.926 0.038 2.478 2.462 95 1 H 0.926 0.083 1.947 2.182 96 1 H 0.925 0.080 1.975 2.198 97 1 H 0.925 0.076 2.023 2.224 98 1 H 0.925 0.078 2.002 2.213 99 1 H 0.860 0.196 1.127 1.663 100 1 H 0.926 0.071 2.078 2.254 101 1 H 0.926 0.081 1.970 2.195 102 1 H 0.925 0.074 2.046 2.237 103 1 H 0.924 0.069 2.099 2.266 104 1 H 0.926 0.038 2.472 2.459 105 1 H 0.926 0.053 2.287 2.365 106 1 H 0.926 0.038 2.471 2.458 107 1 H 0.926 0.079 1.988 2.205 108 1 H 0.925 0.076 2.021 2.223 109 1 H 0.925 0.080 1.980 2.201 110 1 H 0.925 0.076 2.020 2.223 111 1 H 0.860 0.190 1.161 1.688 112 1 H 0.926 0.090 1.883 2.146 113 1 H 0.926 0.072 2.061 2.245 114 1 H 0.924 0.071 2.073 2.252 115 1 H 0.924 0.079 1.986 2.204 116 1 H 0.926 0.011 2.877 2.652 117 1 H 0.925 0.010 2.889 2.658 118 1 H 0.926 0.031 2.576 2.510 119 1 H 0.926 0.062 2.176 2.307 120 7 N 1.837 -0.027 22.482 7.027 121 7 N 1.032 -0.197 24.622 7.112 Mol. C6AA /au·bohr⁶ : 195835.229072 Mol. C8AA /au·bohr⁸ : 5162189.255303 Mol. α(0) /au : 695.004095 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 3.391 -- 41 C 1.261 8 C 1.004 2 Mo 0.796 2 42 Mo 6.292 -- 120 N 1.100 1 N 0.796 11 N 0.747 3 N 0.668 60 N 0.560 40 N 0.549 6 N 0.498 121 N 0.453 3 7 N 3.266 -- 81 C 1.275 4 C 1.010 2 Mo 0.668 4 6 C 3.989 -- 3 N 1.010 5 C 0.989 20 H 0.959 21 H 0.941 5 6 C 3.964 -- 4 C 0.989 23 H 0.963 6 N 0.961 22 H 0.957 6 7 N 3.529 -- 9 C 0.972 7 C 0.971 5 C 0.961 2 Mo 0.498 7 6 C 3.964 -- 8 C 0.989 6 N 0.971 15 H 0.964 14 H 0.955 8 6 C 3.982 -- 1 N 1.004 7 C 0.989 12 H 0.953 13 H 0.943 9 6 C 3.963 -- 10 C 0.989 6 N 0.972 18 H 0.962 19 H 0.956 10 6 C 3.981 -- 11 N 1.002 9 C 0.989 17 H 0.954 16 H 0.948 11 7 N 3.383 -- 61 C 1.290 10 C 1.002 2 Mo 0.747 12 1 H 0.992 -- 8 C 0.953 13 1 H 0.990 -- 8 C 0.943 14 1 H 0.992 -- 7 C 0.955 15 1 H 0.993 -- 7 C 0.964 16 1 H 0.992 -- 10 C 0.948 17 1 H 0.992 -- 10 C 0.954 18 1 H 0.993 -- 9 C 0.962 19 1 H 0.992 -- 9 C 0.956 20 1 H 0.996 -- 4 C 0.959 21 1 H 0.993 -- 4 C 0.941 22 1 H 0.994 -- 5 C 0.957 23 1 H 0.994 -- 5 C 0.963 24 6 C 3.991 -- 25 C 0.988 84 H 0.981 85 H 0.969 86 H 0.961 25 6 C 3.942 -- 26 O 1.675 27 N 1.217 24 C 0.988 26 8 O 1.987 -- 25 C 1.675 27 N 0.158 27 7 N 3.506 -- 25 C 1.217 28 C 1.102 87 H 0.875 26 O 0.158 28 6 C 3.969 -- 43 C 1.373 29 C 1.348 27 N 1.102 29 6 C 3.985 -- 30 C 1.461 28 C 1.348 88 H 0.963 30 6 C 3.986 -- 29 C 1.461 31 C 1.390 89 H 0.964 31 6 C 3.878 -- 30 C 1.390 33 C 1.354 32 F 0.944 32 9 F 1.066 -- 31 C 0.944 33 6 C 3.987 -- 43 C 1.399 31 C 1.354 34 C 0.993 34 6 C 3.907 -- 35 O 1.837 33 C 0.993 36 C 0.977 35 8 O 2.056 -- 34 C 1.837 36 6 C 3.993 -- 37 C 1.002 34 C 0.977 90 H 0.952 91 H 0.935 37 6 C 3.957 -- 42 C 1.431 38 C 1.370 36 C 1.002 38 6 C 3.963 -- 39 C 1.419 37 C 1.370 92 H 0.968 39 6 C 3.962 -- 38 C 1.419 40 N 1.399 93 H 0.951 40 7 N 3.461 -- 39 C 1.399 41 C 1.204 2 Mo 0.549 41 6 C 3.950 -- 42 C 1.284 1 N 1.261 40 N 1.204 42 6 C 3.965 -- 37 C 1.431 41 C 1.284 94 H 0.964 43 6 C 3.982 -- 33 C 1.399 28 C 1.373 95 H 0.956 44 6 C 3.989 -- 45 C 0.990 97 H 0.982 96 H 0.965 98 H 0.963 45 6 C 3.939 -- 46 O 1.685 47 N 1.200 44 C 0.990 46 8 O 2.004 -- 45 C 1.685 47 N 0.158 47 7 N 3.502 -- 45 C 1.200 48 C 1.087 99 H 0.929 46 O 0.158 48 6 C 3.967 -- 63 C 1.385 49 C 1.350 47 N 1.087 49 6 C 3.975 -- 50 C 1.456 48 C 1.350 100 H 0.963 50 6 C 3.985 -- 49 C 1.456 51 C 1.395 101 H 0.963 63 C 0.100 51 6 C 3.871 -- 50 C 1.395 53 C 1.350 52 F 0.945 52 9 F 1.072 -- 51 C 0.945 53 6 C 3.980 -- 63 C 1.387 51 C 1.350 54 C 1.006 54 6 C 3.879 -- 55 O 1.794 53 C 1.006 56 C 0.969 55 8 O 2.019 -- 54 C 1.794 56 6 C 3.991 -- 57 C 0.977 54 C 0.969 102 H 0.964 103 H 0.962 57 6 C 3.951 -- 62 C 1.438 58 C 1.354 56 C 0.977 58 6 C 3.964 -- 59 C 1.428 57 C 1.354 104 H 0.969 59 6 C 3.963 -- 58 C 1.428 60 N 1.390 105 H 0.950 60 7 N 3.460 -- 59 C 1.390 61 C 1.188 2 Mo 0.560 61 6 C 3.949 -- 11 N 1.290 62 C 1.271 60 N 1.188 62 6 C 3.972 -- 57 C 1.438 61 C 1.271 106 H 0.964 63 6 C 3.978 -- 53 C 1.387 48 C 1.385 107 H 0.958 50 C 0.100 64 6 C 3.990 -- 65 C 0.989 109 H 0.982 110 H 0.965 108 H 0.964 65 6 C 3.939 -- 66 O 1.702 67 N 1.190 64 C 0.989 66 8 O 2.012 -- 65 C 1.702 67 N 0.158 67 7 N 3.499 -- 65 C 1.190 68 C 1.089 111 H 0.932 66 O 0.158 68 6 C 3.966 -- 83 C 1.388 69 C 1.347 67 N 1.089 69 6 C 3.941 -- 70 C 1.434 68 C 1.347 112 H 0.958 70 6 C 3.983 -- 69 C 1.434 71 C 1.416 113 H 0.964 71 6 C 3.849 -- 70 C 1.416 73 C 1.316 72 F 0.944 72 9 F 1.069 -- 71 C 0.944 73 6 C 3.960 -- 83 C 1.365 71 C 1.316 74 C 1.057 74 6 C 3.841 -- 75 O 1.686 73 C 1.057 76 C 0.991 75 8 O 1.952 -- 74 C 1.686 76 6 C 3.991 -- 77 C 1.002 74 C 0.991 115 H 0.948 114 H 0.928 77 6 C 3.982 -- 82 C 1.478 78 C 1.363 76 C 1.002 78 6 C 3.946 -- 79 C 1.421 77 C 1.363 116 H 0.970 79 6 C 3.984 -- 80 N 1.459 78 C 1.421 117 H 0.962 80 7 N 3.083 -- 79 C 1.459 81 C 1.273 81 6 C 3.966 -- 3 N 1.275 80 N 1.273 82 C 1.257 82 6 C 3.961 -- 77 C 1.478 81 C 1.257 118 H 0.962 83 6 C 3.953 -- 68 C 1.388 73 C 1.365 119 H 0.961 84 1 H 0.996 -- 24 C 0.981 85 1 H 0.993 -- 24 C 0.969 86 1 H 0.993 -- 24 C 0.961 87 1 H 0.943 -- 27 N 0.875 88 1 H 0.996 -- 29 C 0.963 89 1 H 0.994 -- 30 C 0.964 90 1 H 0.991 -- 36 C 0.952 91 1 H 0.992 -- 36 C 0.935 92 1 H 0.996 -- 38 C 0.968 93 1 H 0.995 -- 39 C 0.951 94 1 H 0.998 -- 42 C 0.964 95 1 H 0.993 -- 43 C 0.956 96 1 H 0.993 -- 44 C 0.965 97 1 H 0.994 -- 44 C 0.982 98 1 H 0.993 -- 44 C 0.963 99 1 H 0.961 -- 47 N 0.929 100 1 H 0.995 -- 49 C 0.963 101 1 H 0.992 -- 50 C 0.963 102 1 H 0.993 -- 56 C 0.964 103 1 H 0.993 -- 56 C 0.962 104 1 H 0.997 -- 58 C 0.969 105 1 H 0.995 -- 59 C 0.950 106 1 H 0.998 -- 62 C 0.964 107 1 H 0.994 -- 63 C 0.958 108 1 H 0.994 -- 64 C 0.964 109 1 H 0.993 -- 64 C 0.982 110 1 H 0.994 -- 64 C 0.965 111 1 H 0.964 -- 67 N 0.932 112 1 H 0.992 -- 69 C 0.958 113 1 H 0.994 -- 70 C 0.964 114 1 H 0.988 -- 76 C 0.928 115 1 H 0.991 -- 76 C 0.948 116 1 H 1.000 -- 78 C 0.970 117 1 H 0.999 -- 79 C 0.962 118 1 H 0.999 -- 82 C 0.962 119 1 H 0.996 -- 83 C 0.961 120 7 N 3.506 -- 121 N 2.291 2 Mo 1.100 121 7 N 2.803 -- 120 N 2.291 2 Mo 0.453 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.915 -1.264 0.994 full: 6.527 -2.858 1.371 18.444 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -81.004 13.157 20.299 100.217 -50.554 60.704 q+dip: -68.192 21.762 2.969 95.348 -63.999 65.223 full: -68.317 27.128 0.775 93.346 -63.904 67.541 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1077.9605530 center of mass at/Å : -4.7560000 -0.0393687 5.5748795 moments of inertia/u·Å² : 0.1571200E+05 0.1904931E+05 0.2753784E+05 rotational constants/cm⁻¹ : 0.1072914E-02 0.8849474E-03 0.6121624E-03 * 113 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9840964 2 42 Mo 3 7 N 2.0369799 (max) 3 7 N 4 6 C 1.4418764 4 6 C 5 6 C 1.5294629 5 6 C 6 7 N 1.4771555 6 7 N 7 6 C 1.4756773 1 7 N 8 6 C 1.4296091 7 6 C 8 6 C 1.5368350 6 7 N 9 6 C 1.4735408 9 6 C 10 6 C 1.5351138 2 42 Mo 11 7 N 2.0205590 10 6 C 11 7 N 1.4308861 8 6 C 12 1 H 1.1001336 8 6 C 13 1 H 1.1025600 7 6 C 14 1 H 1.0925947 7 6 C 15 1 H 1.0964632 10 6 C 16 1 H 1.1011076 10 6 C 17 1 H 1.1001993 9 6 C 18 1 H 1.0967244 9 6 C 19 1 H 1.0926006 4 6 C 20 1 H 1.0999172 4 6 C 21 1 H 1.1020027 5 6 C 22 1 H 1.0913631 5 6 C 23 1 H 1.0960856 25 6 C 26 8 O 1.2181601 25 6 C 27 7 N 1.3592238 27 7 N 28 6 C 1.3896095 28 6 C 29 6 C 1.3967471 29 6 C 30 6 C 1.3787363 30 6 C 31 6 C 1.3822678 31 6 C 33 6 C 1.3899179 34 6 C 35 8 O 1.2097764 37 6 C 38 6 C 1.3955934 38 6 C 39 6 C 1.3858842 39 6 C 40 7 N 1.3199822 1 7 N 41 6 C 1.3329815 40 7 N 41 6 C 1.3589196 37 6 C 42 6 C 1.3868144 41 6 C 42 6 C 1.3985991 28 6 C 43 6 C 1.3922835 33 6 C 43 6 C 1.3898328 45 6 C 46 8 O 1.2146662 45 6 C 47 7 N 1.3649068 47 7 N 48 6 C 1.3966139 48 6 C 49 6 C 1.3975657 49 6 C 50 6 C 1.3798986 50 6 C 51 6 C 1.3827418 51 6 C 53 6 C 1.3927649 54 6 C 55 8 O 1.2149764 57 6 C 58 6 C 1.3982273 58 6 C 59 6 C 1.3841799 59 6 C 60 7 N 1.3217649 11 7 N 61 6 C 1.3274116 60 7 N 61 6 C 1.3640020 57 6 C 62 6 C 1.3848301 61 6 C 62 6 C 1.4023687 48 6 C 63 6 C 1.3901907 53 6 C 63 6 C 1.3944831 65 6 C 66 8 O 1.2132186 65 6 C 67 7 N 1.3682935 67 7 N 68 6 C 1.3953066 68 6 C 69 6 C 1.3961951 69 6 C 70 6 C 1.3837725 70 6 C 71 6 C 1.3799840 71 6 C 73 6 C 1.3986999 74 6 C 75 8 O 1.2309844 77 6 C 78 6 C 1.3941111 78 6 C 79 6 C 1.3834015 79 6 C 80 7 N 1.3153589 3 7 N 81 6 C 1.3437709 80 7 N 81 6 C 1.3456048 77 6 C 82 6 C 1.3780940 81 6 C 82 6 C 1.4149718 68 6 C 83 6 C 1.3890984 73 6 C 83 6 C 1.3985647 24 6 C 84 1 H 1.0854896 24 6 C 85 1 H 1.0878969 24 6 C 86 1 H 1.0887784 27 7 N 87 1 H 1.0185523 29 6 C 88 1 H 1.0791419 30 6 C 89 1 H 1.0784545 36 6 C 90 1 H 1.0930340 36 6 C 91 1 H 1.0922873 38 6 C 92 1 H 1.0780608 39 6 C 93 1 H 1.0811357 42 6 C 94 1 H 1.0801000 43 6 C 95 1 H 1.0767059 44 6 C 96 1 H 1.0877803 44 6 C 97 1 H 1.0864121 44 6 C 98 1 H 1.0880528 47 7 N 99 1 H 1.0131800 49 6 C 100 1 H 1.0795644 50 6 C 101 1 H 1.0783352 56 6 C 102 1 H 1.0866960 56 6 C 103 1 H 1.0902188 58 6 C 104 1 H 1.0778724 59 6 C 105 1 H 1.0811698 62 6 C 106 1 H 1.0796786 63 6 C 107 1 H 1.0772934 64 6 C 108 1 H 1.0881033 64 6 C 109 1 H 1.0862751 64 6 C 110 1 H 1.0880516 67 7 N 111 1 H 1.0126184 (min) 69 6 C 112 1 H 1.0766122 70 6 C 113 1 H 1.0786485 76 6 C 114 1 H 1.0946971 76 6 C 115 1 H 1.0905557 78 6 C 116 1 H 1.0787698 79 6 C 117 1 H 1.0851335 82 6 C 118 1 H 1.0784957 83 6 C 119 1 H 1.0809364 2 42 Mo 120 7 N 1.8483970 120 7 N 121 7 N 1.1332902 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0873820 1.1025600 1.0766122 6 C 6 C 33 1.4037040 1.5368350 1.3780940 1 H 7 N 3 1.0147836 1.0185523 1.0126184 6 C 7 N 21 1.3824998 1.4771555 1.3153589 7 N 7 N 1 1.1332902 1.1332902 1.1332902 6 C 8 O 6 1.2169637 1.2309844 1.2097764 7 N 42 Mo 4 1.9725080 2.0369799 1.8483970 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -29.07 9.30 12.50 14.25 15.34 19.50 eigval : 25.54 30.16 32.21 35.00 35.66 39.97 eigval : 40.85 44.54 46.75 53.61 59.82 62.67 eigval : 67.23 68.32 71.48 74.41 76.39 80.15 eigval : 82.48 83.85 88.72 94.70 98.57 103.69 eigval : 106.09 110.14 112.70 117.23 119.53 120.06 eigval : 128.80 131.99 135.82 150.48 160.38 164.48 eigval : 171.14 172.26 174.01 175.90 178.47 182.13 eigval : 185.69 194.82 200.30 209.14 218.94 229.54 eigval : 238.95 245.22 252.46 253.63 257.07 264.16 eigval : 273.30 284.89 285.91 288.70 302.90 304.70 eigval : 315.69 317.11 318.13 331.61 334.48 340.95 eigval : 344.30 352.37 356.40 365.57 367.26 368.50 eigval : 372.96 374.81 376.83 378.64 394.87 399.91 eigval : 410.14 416.54 418.58 423.86 435.03 441.55 eigval : 443.58 457.18 473.14 477.24 478.83 488.65 eigval : 489.30 492.33 496.94 508.47 510.89 519.64 eigval : 522.51 527.36 529.14 530.86 536.21 547.91 eigval : 551.49 553.25 553.84 560.99 568.72 573.78 eigval : 575.95 580.76 596.10 598.23 614.40 618.18 eigval : 621.00 625.48 633.25 634.83 639.38 640.35 eigval : 646.81 650.86 655.95 663.51 676.07 677.61 eigval : 680.51 698.77 700.71 708.73 716.14 737.03 eigval : 741.86 765.34 771.66 774.99 777.06 781.52 eigval : 787.65 793.33 799.58 800.46 812.24 818.18 eigval : 819.90 822.55 826.42 828.97 842.73 843.79 eigval : 867.49 872.82 873.72 875.58 875.64 881.91 eigval : 888.00 900.04 901.33 906.39 906.80 908.83 eigval : 913.32 915.87 920.01 935.19 936.10 948.58 eigval : 971.43 972.37 974.18 977.02 978.63 987.20 eigval : 992.00 998.02 998.84 999.01 999.89 1000.52 eigval : 1002.12 1007.53 1013.76 1016.36 1030.44 1033.68 eigval : 1039.51 1041.92 1045.82 1053.21 1055.48 1074.52 eigval : 1093.13 1096.74 1101.45 1104.98 1111.13 1117.74 eigval : 1119.31 1122.80 1129.01 1131.88 1136.49 1146.45 eigval : 1149.48 1155.77 1157.22 1172.17 1175.05 1178.55 eigval : 1184.25 1186.74 1188.65 1189.13 1190.32 1192.73 eigval : 1194.39 1201.06 1211.84 1213.22 1214.35 1223.05 eigval : 1225.68 1227.78 1232.04 1232.35 1236.32 1239.27 eigval : 1242.55 1259.25 1261.65 1263.39 1273.13 1274.80 eigval : 1279.58 1289.61 1292.75 1293.65 1298.08 1298.99 eigval : 1301.63 1309.91 1327.48 1331.03 1334.36 1335.20 eigval : 1344.81 1348.34 1351.04 1354.86 1357.51 1364.82 eigval : 1368.85 1370.71 1373.03 1381.67 1400.94 1413.61 eigval : 1424.64 1425.33 1426.40 1431.52 1432.66 1436.74 eigval : 1439.10 1441.04 1443.45 1446.90 1448.47 1449.49 eigval : 1454.77 1455.97 1458.84 1459.26 1462.60 1463.10 eigval : 1463.58 1465.62 1471.42 1472.27 1476.23 1481.32 eigval : 1484.93 1498.85 1531.09 1538.51 1542.90 1545.39 eigval : 1551.24 1554.96 1560.74 1565.12 1572.44 1574.59 eigval : 1588.31 1590.24 1601.71 1650.27 1693.82 1713.07 eigval : 1714.01 1716.48 2106.58 2825.09 2827.45 2840.09 eigval : 2875.24 2875.95 2876.90 2913.39 2919.58 2921.77 eigval : 2942.32 2968.13 2968.97 2976.54 2977.26 2987.75 eigval : 3003.06 3011.54 3012.37 3020.85 3025.20 3026.34 eigval : 3028.41 3029.98 3039.04 3039.29 3057.05 3060.21 eigval : 3064.97 3065.60 3066.55 3079.74 3083.46 3084.84 eigval : 3087.19 3088.95 3097.61 3102.95 3103.26 3105.77 eigval : 3108.05 3110.47 3113.33 3129.20 3131.86 3133.32 eigval : 3264.57 3391.77 3399.92 reduced masses (amu) 1: 16.45 2: 21.62 3: 16.51 4: 14.42 5: 14.59 6: 24.16 7: 12.64 8: 15.07 9: 13.05 10: 13.24 11: 13.76 12: 15.42 13: 14.99 14: 14.31 15: 12.45 16: 13.24 17: 11.23 18: 13.93 19: 13.33 20: 15.07 21: 13.17 22: 13.90 23: 13.95 24: 14.69 25: 11.82 26: 13.73 27: 13.38 28: 12.99 29: 11.81 30: 13.61 31: 11.77 32: 11.89 33: 15.01 34: 13.46 35: 13.50 36: 15.73 37: 15.52 38: 12.07 39: 2.04 40: 13.88 41: 11.88 42: 12.13 43: 12.41 44: 9.81 45: 6.85 46: 13.38 47: 12.65 48: 12.43 49: 15.05 50: 13.72 51: 13.66 52: 13.40 53: 14.01 54: 11.56 55: 12.48 56: 12.01 57: 11.75 58: 16.53 59: 12.65 60: 15.67 61: 11.11 62: 25.79 63: 13.71 64: 22.93 65: 24.94 66: 31.98 67: 16.18 68: 18.19 69: 12.59 70: 17.04 71: 14.27 72: 12.73 73: 12.91 74: 14.04 75: 14.55 76: 11.98 77: 15.91 78: 13.13 79: 12.35 80: 11.92 81: 11.88 82: 11.41 83: 11.85 84: 11.66 85: 11.62 86: 10.36 87: 11.07 88: 11.21 89: 11.95 90: 24.60 91: 12.10 92: 13.39 93: 9.78 94: 9.88 95: 9.74 96: 11.31 97: 12.05 98: 10.48 99: 15.89 100: 11.96 101: 12.13 102: 11.76 103: 11.49 104: 12.20 105: 10.81 106: 11.49 107: 11.67 108: 12.50 109: 12.45 110: 17.11 111: 11.87 112: 14.62 113: 27.53 114: 12.69 115: 10.99 116: 9.42 117: 9.88 118: 10.33 119: 12.09 120: 10.95 121: 11.57 122: 11.75 123: 11.53 124: 10.86 125: 3.26 126: 11.36 127: 3.10 128: 11.62 129: 12.06 130: 11.85 131: 11.79 132: 11.76 133: 11.42 134: 11.36 135: 11.48 136: 11.35 137: 11.84 138: 11.97 139: 11.80 140: 11.24 141: 11.50 142: 11.91 143: 10.69 144: 2.25 145: 10.16 146: 12.87 147: 11.40 148: 7.85 149: 12.96 150: 7.16 151: 5.32 152: 7.70 153: 9.11 154: 6.91 155: 9.15 156: 3.88 157: 4.72 158: 6.72 159: 5.78 160: 5.88 161: 3.95 162: 3.59 163: 3.30 164: 5.49 165: 3.50 166: 3.99 167: 3.69 168: 6.98 169: 3.47 170: 3.91 171: 9.83 172: 7.59 173: 4.59 174: 3.53 175: 3.72 176: 7.82 177: 11.09 178: 8.52 179: 11.29 180: 7.41 181: 9.25 182: 11.42 183: 11.06 184: 11.23 185: 8.57 186: 11.81 187: 11.61 188: 9.57 189: 6.24 190: 9.93 191: 6.22 192: 5.60 193: 6.33 194: 6.68 195: 7.70 196: 6.84 197: 9.00 198: 7.77 199: 8.37 200: 6.67 201: 8.78 202: 6.53 203: 8.10 204: 9.80 205: 3.69 206: 6.76 207: 8.38 208: 7.73 209: 7.71 210: 2.79 211: 7.34 212: 6.81 213: 6.78 214: 6.41 215: 3.72 216: 5.42 217: 5.00 218: 3.31 219: 4.71 220: 6.06 221: 8.17 222: 6.89 223: 6.83 224: 6.19 225: 5.49 226: 5.40 227: 6.27 228: 6.65 229: 5.13 230: 7.35 231: 6.06 232: 4.07 233: 5.85 234: 4.89 235: 4.18 236: 4.77 237: 4.42 238: 4.90 239: 5.12 240: 6.20 241: 4.57 242: 6.36 243: 9.88 244: 5.28 245: 4.77 246: 8.22 247: 9.59 248: 5.53 249: 4.49 250: 6.10 251: 9.25 252: 8.76 253: 10.55 254: 4.69 255: 4.48 256: 11.62 257: 11.52 258: 11.95 259: 10.00 260: 10.19 261: 10.05 262: 9.63 263: 4.38 264: 3.47 265: 3.20 266: 3.27 267: 3.77 268: 10.92 269: 10.62 270: 2.50 271: 9.38 272: 8.58 273: 8.00 274: 8.03 275: 7.52 276: 2.98 277: 2.27 278: 8.17 279: 7.00 280: 2.08 281: 2.92 282: 3.14 283: 2.20 284: 9.84 285: 1.63 286: 2.77 287: 3.54 288: 1.67 289: 8.46 290: 9.55 291: 4.12 292: 9.88 293: 9.41 294: 3.03 295: 10.57 296: 2.17 297: 11.92 298: 11.34 299: 12.02 300: 12.04 301: 11.63 302: 11.82 303: 11.73 304: 11.70 305: 11.66 306: 11.66 307: 11.72 308: 11.62 309: 12.57 310: 13.30 311: 13.23 312: 13.42 313: 13.21 314: 13.20 315: 14.02 316: 1.89 317: 1.87 318: 1.92 319: 1.48 320: 1.53 321: 1.53 322: 1.74 323: 1.75 324: 1.74 325: 1.77 326: 1.98 327: 1.76 328: 1.72 329: 1.49 330: 1.72 331: 1.71 332: 1.70 333: 1.78 334: 1.84 335: 1.96 336: 1.94 337: 1.47 338: 1.51 339: 1.78 340: 1.49 341: 1.84 342: 1.81 343: 1.73 344: 1.75 345: 1.80 346: 1.82 347: 1.83 348: 1.82 349: 1.84 350: 1.82 351: 1.80 352: 1.82 353: 1.85 354: 1.85 355: 1.83 356: 1.88 357: 1.87 358: 1.84 359: 1.84 360: 1.86 361: 1.87 362: 1.83 363: 1.83 IR intensities (km·mol⁻¹) 1: 8.32 2: 3.05 3: 78.48 4: 57.29 5: 0.31 6: 2.50 7:****** 8: 1.98 9: 1.50 10: 0.58 11: 5.93 12: 10.57 13: 6.90 14: 17.44 15: 23.47 16: 32.79 17: 86.36 18: 2.75 19: 6.62 20: 46.75 21: 14.88 22: 27.49 23: 8.34 24: 3.84 25: 8.96 26: 14.52 27: 30.94 28:184.00 29: 27.09 30: 1.76 31: 18.93 32: 15.11 33: 6.77 34: 15.52 35:154.26 36: 87.12 37: 29.26 38: 15.24 39: 17.63 40: 1.75 41: 38.24 42: 16.94 43: 15.68 44:479.20 45: 40.99 46:101.97 47: 19.77 48:103.88 49: 7.19 50: 9.30 51: 2.79 52:106.79 53: 3.72 54: 34.59 55: 8.72 56: 2.67 57: 36.05 58: 11.24 59: 83.38 60: 9.31 61: 15.49 62: 21.78 63: 5.71 64:253.33 65: 32.71 66: 1.40 67: 46.96 68: 13.01 69: 65.30 70: 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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 356 : : # imaginary freq. 1 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.30 -2.43140 ( 0.12%) -1.55477 ( 99.88%) -1.55581 2 12.50 -2.25652 ( 0.39%) -1.46731 ( 99.61%) -1.47038 3 14.25 -2.17875 ( 0.66%) -1.42842 ( 99.34%) -1.43334 4 15.34 -2.13494 ( 0.88%) -1.40650 ( 99.12%) -1.41291 5 19.50 -1.99285 ( 2.26%) -1.33542 ( 97.74%) -1.35030 6 25.54 -1.83319 ( 6.38%) -1.25551 ( 93.62%) -1.29235 7 30.16 -1.73493 ( 11.69%) -1.20631 ( 88.31%) -1.26810 8 32.21 -1.69607 ( 14.69%) -1.18685 ( 85.31%) -1.26163 9 35.00 -1.64686 ( 19.36%) -1.16219 ( 80.64%) -1.25605 10 35.66 -1.63592 ( 20.55%) -1.15670 ( 79.45%) -1.25517 11 39.97 -1.56840 ( 29.00%) -1.12285 ( 71.00%) -1.25207 12 40.85 -1.55552 ( 30.83%) -1.11639 ( 69.17%) -1.25177 13 44.54 -1.50454 ( 38.64%) -1.09081 ( 61.36%) -1.25065 14 46.75 -1.47597 ( 43.31%) -1.07647 ( 56.69%) -1.24951 15 53.61 -1.39523 ( 56.92%) -1.03590 ( 43.08%) -1.24044 16 59.82 -1.33071 ( 67.20%) -1.00344 ( 32.80%) -1.22335 17 62.67 -1.30326 ( 71.17%) -0.98962 ( 28.83%) -1.21284 18 67.23 -1.26201 ( 76.58%) -0.96882 ( 23.42%) -1.19333 19 68.32 -1.25261 ( 77.70%) -0.96408 ( 22.30%) -1.18828 20 71.48 -1.22606 ( 80.68%) -0.95068 ( 19.32%) -1.17286 21 74.41 -1.20252 ( 83.06%) -0.93879 ( 16.94%) -1.15785 22 76.39 -1.18711 ( 84.49%) -0.93100 ( 15.51%) -1.14739 23 80.15 -1.15898 ( 86.85%) -0.91677 ( 13.15%) -1.12712 24 82.48 -1.14224 ( 88.10%) -0.90829 ( 11.90%) -1.11440 25 83.85 -1.13259 ( 88.77%) -0.90340 ( 11.23%) -1.10686 26 88.72 -1.09961 ( 90.84%) -0.88667 ( 9.16%) -1.08009 27 94.70 -1.06159 ( 92.79%) -0.86734 ( 7.21%) -1.04758 28 98.57 -1.03829 ( 93.79%) -0.85548 ( 6.21%) -1.02694 29 103.69 -1.00886 ( 94.87%) -0.84047 ( 5.13%) -1.00022 30 106.09 -0.99557 ( 95.30%) -0.83368 ( 4.70%) -0.98796 31 110.14 -0.97389 ( 95.93%) -0.82260 ( 4.07%) -0.96773 32 112.70 -0.96058 ( 96.27%) -0.81578 ( 3.73%) -0.95518 33 117.23 -0.93783 ( 96.80%) -0.80411 ( 3.20%) -0.93355 34 119.53 -0.92666 ( 97.03%) -0.79837 ( 2.97%) -0.92285 35 120.06 -0.92407 ( 97.08%) -0.79704 ( 2.92%) -0.92036 36 128.80 -0.88369 ( 97.78%) -0.77624 ( 2.22%) -0.88130 37 131.99 -0.86965 ( 97.98%) -0.76898 ( 2.02%) -0.86762 38 135.82 -0.85330 ( 98.20%) -0.76052 ( 1.80%) -0.85163 39 150.48 -0.79491 ( 98.80%) -0.73014 ( 1.20%) -0.79413 40 160.38 -0.75888 ( 99.06%) -0.71127 ( 0.94%) -0.75844 41 164.48 -0.74468 ( 99.15%) -0.70380 ( 0.85%) -0.74434 42 171.14 -0.72240 ( 99.28%) -0.69204 ( 0.72%) -0.72218 43 172.26 -0.71873 ( 99.30%) -0.69010 ( 0.70%) -0.71853 44 174.01 -0.71310 ( 99.32%) -0.68711 ( 0.68%) -0.71292 45 175.90 -0.70706 ( 99.35%) -0.68391 ( 0.65%) -0.70691 46 178.47 -0.69897 ( 99.39%) -0.67961 ( 0.61%) -0.69886 47 182.13 -0.68768 ( 99.44%) -0.67360 ( 0.56%) -0.68760 48 185.69 -0.67693 ( 99.48%) -0.66787 ( 0.52%) -0.67688 49 194.82 -0.65040 ( 99.57%) -0.65364 ( 0.43%) -0.65042 50 200.30 -0.63516 ( 99.61%) -0.64543 ( 0.39%) -0.63520 51 209.14 -0.61156 ( 99.67%) -0.63264 ( 0.33%) -0.61163 52 218.94 -0.58672 ( 99.73%) -0.61907 ( 0.27%) -0.58681 53 229.54 -0.56128 ( 99.78%) -0.60506 ( 0.22%) -0.56137 54 238.95 -0.53986 ( 99.81%) -0.59316 ( 0.19%) -0.53997 55 245.22 -0.52614 ( 99.83%) -0.58548 ( 0.17%) -0.52624 56 252.46 -0.51082 ( 99.85%) -0.57686 ( 0.15%) -0.51092 57 253.63 -0.50842 ( 99.85%) -0.57550 ( 0.15%) -0.50852 58 257.07 -0.50137 ( 99.86%) -0.57151 ( 0.14%) -0.50147 59 264.16 -0.48721 ( 99.87%) -0.56344 ( 0.13%) -0.48731 60 273.30 -0.46967 ( 99.89%) -0.55337 ( 0.11%) -0.46976 61 284.89 -0.44845 ( 99.91%) -0.54106 ( 0.09%) -0.44854 62 285.91 -0.44665 ( 99.91%) -0.54001 ( 0.09%) -0.44673 63 288.70 -0.44173 ( 99.91%) -0.53713 ( 0.09%) -0.44182 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.826E+33 41119.436 241.710 262.092 ROT 0.219E+09 888.752 2.981 41.148 INT 0.181E+42 42008.188 244.691 303.240 TR 0.342E+29 1481.254 4.968 46.784 TOT 43489.4419 249.6588 350.0243 1464.5017 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.693048E-01 0.973684E+00 0.166308E+00 0.807376E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -208.981612105741 Eh :: ::.................................................:: :: total energy -209.788988575319 Eh :: :: zero point energy 0.904379475275 Eh :: :: G(RRHO) w/o ZPVE -0.097003005697 Eh :: :: G(RRHO) contrib. 0.807376469578 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -209.788988575319 Eh | | TOTAL ENTHALPY -208.815304262945 Eh | | TOTAL FREE ENERGY -208.981612105741 Eh | | GRADIENT NORM 0.000825846316 Eh/α | | HOMO-LUMO GAP 0.086659896044 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -6- hessian_numhess: Hessian element 224 134 is not symmetric: -1.183967E-02 -2.391483E-04 -5- hessian_numhess: Hessian element 221 165 is not symmetric: -1.739898E-02 -6.766218E-03 -4- hessian_numhess: Hessian element 221 134 is not symmetric: 1.502918E-02 5.175602E-04 -3- hessian_numhess: Hessian element 165 221 is not symmetric: -6.766218E-03 -1.739898E-02 -2- hessian_numhess: Hessian element 134 224 is not symmetric: -2.391483E-04 -1.183967E-02 -1- hessian_numhess: Hessian element 134 221 is not symmetric: 5.175602E-04 1.502918E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:38.549 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 26.982 sec * cpu-time: 0 d, 0 h, 16 min, 22.392 sec * ratio c/w: 11.294 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.527 sec * cpu-time: 0 d, 0 h, 0 min, 6.297 sec * ratio c/w: 11.938 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 33.294 sec * cpu-time: 0 d, 0 h, 6 min, 2.761 sec * ratio c/w: 10.896 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 52.763 sec * cpu-time: 0 d, 0 h, 10 min, 10.575 sec * ratio c/w: 11.572 speedup