----------------------------------------------------------- | ===================== | | 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 12:27:10.014 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 119 3 fragment masses (1/2) : 1049.95 29.02 CMA distance (Bohr) : 11.545 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 347 : : # atomic orbitals 346 : : # shells 196 : : # electrons 376 : : 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 -211.4127132 -0.211413E+03 0.630E+00 1.32 0.0 T 2 -209.6535269 0.175919E+01 0.801E+00 0.22 1.0 T 3 -212.6958096 -0.304228E+01 0.288E+00 0.86 1.0 T 4 -212.8180159 -0.122206E+00 0.203E+00 0.67 1.0 T 5 -212.8396816 -0.216657E-01 0.138E+00 0.22 1.0 T 6 -212.6955082 0.144173E+00 0.129E+00 0.01 1.0 T 7 -212.8530849 -0.157577E+00 0.670E-01 0.71 1.0 T 8 -212.8682864 -0.152014E-01 0.351E-01 0.66 1.0 T 9 -212.8758935 -0.760714E-02 0.248E-01 0.45 1.0 T 10 -212.8760206 -0.127089E-03 0.156E-01 0.47 1.0 T 11 -212.8766220 -0.601430E-03 0.143E-01 0.42 1.0 T 12 -212.8773146 -0.692528E-03 0.106E-01 0.31 1.0 T 13 -212.8780056 -0.691057E-03 0.529E-02 0.22 1.0 T 14 -212.8779425 0.631420E-04 0.590E-02 0.16 1.0 T 15 -212.8782098 -0.267362E-03 0.167E-02 0.19 1.0 T 16 -212.8782233 -0.134383E-04 0.771E-03 0.19 1.2 T 17 -212.8782260 -0.269650E-05 0.437E-03 0.19 2.1 T 18 -212.8782279 -0.189461E-05 0.170E-03 0.18 5.3 T 19 -212.8782279 -0.615762E-07 0.119E-03 0.18 7.6 T 20 -212.8782281 -0.132559E-06 0.240E-04 0.18 37.7 T 21 -212.8782281 0.294762E-08 0.286E-04 0.18 31.7 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8398013 -22.8522 ... ... ... ... 182 2.0000 -0.3856543 -10.4942 183 2.0000 -0.3650099 -9.9324 184 2.0000 -0.3613634 -9.8332 185 2.0000 -0.3487475 -9.4899 186 2.0000 -0.3396082 -9.2412 187 2.0000 -0.3221961 -8.7674 188 1.9435 -0.3136213 -8.5341 (HOMO) 189 0.0564 -0.3068982 -8.3511 (LUMO) 190 0.0001 -0.3008983 -8.1879 191 0.0000 -0.2944166 -8.0115 192 -0.2711250 -7.3777 193 -0.2679876 -7.2923 ... ... ... 346 1.2446423 33.8684 ------------------------------------------------------------- HL-Gap 0.0067231 Eh 0.1829 eV Fermi-level -0.3102606 Eh -8.4426 eV SCC (total) 0 d, 0 h, 0 min, 0.899 sec SCC setup ... 0 min, 0.005 sec ( 0.558%) Dispersion ... 0 min, 0.005 sec ( 0.610%) classical contributions ... 0 min, 0.000 sec ( 0.037%) integral evaluation ... 0 min, 0.018 sec ( 2.013%) iterations ... 0 min, 0.786 sec ( 87.448%) molecular gradient ... 0 min, 0.082 sec ( 9.084%) printout ... 0 min, 0.002 sec ( 0.242%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.256643556841 Eh :: :: total w/o Gsasa/hb -210.201458380113 Eh :: :: gradient norm 0.101619729988 Eh/a0 :: :: HOMO-LUMO gap 0.182944460509 eV :: ::.................................................:: :: SCC energy -212.878228063655 Eh :: :: -> isotropic ES 0.354736072876 Eh :: :: -> anisotropic ES 0.004861834806 Eh :: :: -> anisotropic XC 0.085344923955 Eh :: :: -> dispersion -0.189566495669 Eh :: :: -> Gsolv -0.091345257778 Eh :: :: -> Gelec -0.036160081050 Eh :: :: -> Gsasa -0.059709056600 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.608762232337 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000028 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : 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 9.9916079594733476E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010029 0.010094 0.010160 0.010191 0.010222 0.010262 0.010287 0.010383 0.010407 0.010467 0.010615 Highest eigenvalues 2.109362 2.117098 2.135040 2.244029 2.249426 2.249643 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -212.8782281 -0.212878E+03 0.340E-05 0.18 0.0 T 2 -212.8782281 0.613625E-09 0.109E-04 0.18 82.8 T 3 -212.8782281 -0.666091E-09 0.178E-05 0.18 507.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.081 sec * total energy : -210.2566436 Eh change -0.7248985E-08 Eh gradient norm : 0.1016190 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4176866 α lambda -0.2282326E-01 maximum displ.: 0.1403996 α in ANC's #79, #56, #91, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -213.0053403 -0.213005E+03 0.247E-01 0.11 0.0 T 2 -213.0023205 0.301986E-02 0.398E-01 0.73 1.0 T 3 -213.0098697 -0.754923E-02 0.148E-01 0.48 1.0 T 4 -213.0116679 -0.179823E-02 0.125E-01 0.27 1.0 T 5 -213.0120273 -0.359376E-03 0.748E-02 0.16 1.0 T 6 -213.0121739 -0.146570E-03 0.487E-02 0.16 1.0 T 7 -213.0123167 -0.142858E-03 0.148E-02 0.18 1.0 T 8 -213.0123201 -0.338929E-05 0.111E-02 0.18 1.0 T 9 -213.0123117 0.841675E-05 0.131E-02 0.19 1.0 T 10 -213.0123255 -0.137988E-04 0.210E-03 0.18 4.3 T 11 -213.0123256 -0.130588E-06 0.122E-03 0.18 7.4 T 12 -213.0123256 0.245148E-07 0.803E-04 0.18 11.3 T 13 -213.0123256 -0.204190E-07 0.689E-04 0.18 13.1 T SCC iter. ... 0 min, 0.262 sec gradient ... 0 min, 0.080 sec * total energy : -210.2724753 Eh change -0.1583175E-01 Eh gradient norm : 0.0415386 Eh/α predicted -0.1341645E-01 ( -15.26%) displ. norm : 0.4639812 α lambda -0.9047375E-02 maximum displ.: 0.1481742 α in ANC's #79, #43, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -213.0911607 -0.213091E+03 0.211E-01 0.13 0.0 T 2 -213.0891534 0.200729E-02 0.329E-01 0.57 1.0 T 3 -213.0930843 -0.393091E-02 0.110E-01 0.34 1.0 T 4 -213.0941806 -0.109628E-02 0.705E-02 0.18 1.0 T 5 -213.0941684 0.121774E-04 0.750E-02 0.20 1.0 T 6 -213.0930244 0.114403E-02 0.124E-01 0.14 1.0 T 7 -213.0942734 -0.124901E-02 0.101E-02 0.18 1.0 T 8 -213.0942739 -0.516353E-06 0.555E-03 0.18 1.6 T 9 -213.0942679 0.603103E-05 0.955E-03 0.19 1.0 T 10 -213.0942756 -0.773577E-05 0.454E-03 0.19 2.0 T 11 -213.0942768 -0.117980E-05 0.200E-03 0.18 4.5 T 12 -213.0942771 -0.300768E-06 0.628E-04 0.18 14.4 T 13 -213.0942771 -0.354008E-07 0.215E-04 0.18 42.1 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.080 sec * total energy : -210.2765755 Eh change -0.4100139E-02 Eh gradient norm : 0.0274077 Eh/α predicted -0.5497547E-02 ( 34.08%) displ. norm : 0.5934050 α lambda -0.9110487E-02 maximum displ.: 0.3193597 α in ANC's #42, #39, #9, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -212.9940259 -0.212994E+03 0.110E+00 0.01 0.0 T 2 -212.9507326 0.432932E-01 0.222E+00 1.50 1.0 T 3 -213.0946879 -0.143955E+00 0.559E-01 1.12 1.0 T 4 -213.1232534 -0.285656E-01 0.423E-01 0.71 1.0 T 5 -213.1274665 -0.421310E-02 0.274E-01 0.58 1.0 T 6 -213.1304886 -0.302208E-02 0.221E-01 0.47 1.0 T 7 -213.1328890 -0.240035E-02 0.116E-01 0.27 1.0 T 8 -213.0662464 0.666426E-01 0.732E-01 0.03 1.0 T 9 -213.1340009 -0.677546E-01 0.453E-02 0.17 1.0 T 10 -213.1337826 0.218314E-03 0.506E-02 0.19 1.0 T 11 -213.1338499 -0.673102E-04 0.442E-02 0.19 1.0 T 12 -213.1339426 -0.926271E-04 0.305E-02 0.18 1.0 T 13 -213.1340496 -0.106993E-03 0.106E-02 0.17 1.0 T 14 -213.1340598 -0.101962E-04 0.344E-03 0.16 2.6 T 15 -213.1340611 -0.137911E-05 0.124E-03 0.16 7.3 T 16 -213.1340613 -0.166044E-06 0.395E-04 0.16 22.9 T 17 -213.1340613 0.516064E-07 0.733E-04 0.16 12.4 T SCC iter. ... 0 min, 0.340 sec gradient ... 0 min, 0.080 sec * total energy : -210.2742182 Eh change 0.2357295E-02 Eh gradient norm : 0.0651717 Eh/α predicted -0.6159282E-02 (-361.29%) displ. norm : 0.2588997 α lambda -0.1073425E-01 maximum displ.: 0.1359538 α in ANC's #42, #40, #43, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -213.1018866 -0.213102E+03 0.284E-01 0.18 0.0 T 2 -213.0801745 0.217121E-01 0.754E-01 0.08 1.0 T 3 -213.1013203 -0.211458E-01 0.216E-01 0.34 1.0 T 4 -213.1036645 -0.234421E-02 0.846E-02 0.21 1.0 T 5 -213.0979991 0.566541E-02 0.199E-01 0.10 1.0 T 6 -213.1032565 -0.525741E-02 0.902E-02 0.23 1.0 T 7 -213.1037325 -0.476049E-03 0.545E-02 0.20 1.0 T 8 -213.1040331 -0.300596E-03 0.247E-02 0.18 1.0 T 9 -213.1040935 -0.603881E-04 0.954E-03 0.17 1.0 T 10 -213.1041023 -0.874739E-05 0.255E-03 0.17 3.5 T 11 -213.1041022 0.928832E-07 0.208E-03 0.16 4.4 T 12 -213.1041026 -0.418434E-06 0.153E-03 0.17 5.9 T 13 -213.1041029 -0.279405E-06 0.439E-04 0.16 20.6 T 14 -213.1041029 -0.130001E-07 0.212E-04 0.16 42.7 T SCC iter. ... 0 min, 0.282 sec gradient ... 0 min, 0.080 sec * total energy : -210.2801003 Eh change -0.5882107E-02 Eh gradient norm : 0.0144366 Eh/α predicted -0.5726884E-02 ( -2.64%) displ. norm : 0.2946415 α lambda -0.1426975E-02 maximum displ.: 0.1234611 α in ANC's #21, #19, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -213.0940702 -0.213094E+03 0.133E-01 0.14 0.0 T 2 -213.0916034 0.246671E-02 0.291E-01 0.29 1.0 T 3 -213.0945090 -0.290556E-02 0.434E-02 0.17 1.0 T 4 -213.0944197 0.893219E-04 0.349E-02 0.15 1.0 T 5 -213.0940559 0.363780E-03 0.614E-02 0.20 1.0 T 6 -213.0944950 -0.439148E-03 0.211E-02 0.15 1.0 T 7 -213.0945338 -0.387700E-04 0.356E-03 0.16 2.5 T 8 -213.0945335 0.313317E-06 0.289E-03 0.16 3.1 T 9 -213.0945343 -0.744416E-06 0.104E-03 0.16 8.7 T 10 -213.0945343 -0.671056E-07 0.524E-04 0.16 17.3 T 11 -213.0945343 0.164403E-07 0.420E-04 0.16 21.6 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -210.2811370 Eh change -0.1036694E-02 Eh gradient norm : 0.0155835 Eh/α predicted -0.7754300E-03 ( -25.20%) displ. norm : 0.5794090 α lambda -0.2260017E-02 maximum displ.: 0.2427843 α in ANC's #21, #19, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -213.0867756 -0.213087E+03 0.144E-01 0.15 0.0 T 2 -213.0860033 0.772367E-03 0.253E-01 0.20 1.0 T 3 -213.0861295 -0.126249E-03 0.978E-02 0.13 1.0 T 4 -213.0858902 0.239352E-03 0.116E-01 0.22 1.0 T 5 -213.0866115 -0.721352E-03 0.566E-02 0.19 1.0 T 6 -213.0869254 -0.313901E-03 0.762E-03 0.16 1.2 T 7 -213.0868994 0.259928E-04 0.151E-02 0.17 1.0 T 8 -213.0869339 -0.344282E-04 0.274E-03 0.16 3.3 T 9 -213.0869339 -0.529137E-07 0.145E-03 0.16 6.3 T 10 -213.0869336 0.321967E-06 0.153E-03 0.16 5.9 T 11 -213.0869339 -0.320207E-06 0.515E-04 0.16 17.6 T 12 -213.0869339 -0.260906E-07 0.218E-04 0.16 41.5 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.080 sec * total energy : -210.2820604 Eh change -0.9234717E-03 Eh gradient norm : 0.0228493 Eh/α predicted -0.1509371E-02 ( 63.45%) displ. norm : 0.4001207 α lambda -0.1657171E-02 maximum displ.: 0.1555473 α in ANC's #21, #6, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -213.0685639 -0.213069E+03 0.403E-01 0.07 0.0 T 2 -213.0564775 0.120864E-01 0.793E-01 0.91 1.0 T 3 -213.0798569 -0.233793E-01 0.236E-01 0.62 1.0 T 4 -213.0851419 -0.528505E-02 0.181E-01 0.40 1.0 T 5 -213.0862117 -0.106976E-02 0.119E-01 0.27 1.0 T 6 -213.0881932 -0.198153E-02 0.589E-02 0.15 1.0 T 7 -213.0867299 0.146330E-02 0.972E-02 0.12 1.0 T 8 -213.0872812 -0.551245E-03 0.928E-02 0.21 1.0 T 9 -213.0877534 -0.472262E-03 0.612E-02 0.19 1.0 T 10 -213.0882028 -0.449416E-03 0.208E-02 0.16 1.0 T 11 -213.0882416 -0.387878E-04 0.916E-03 0.15 1.0 T 12 -213.0882512 -0.952116E-05 0.367E-03 0.15 2.5 T 13 -213.0882526 -0.143882E-05 0.168E-03 0.15 5.4 T 14 -213.0882529 -0.318564E-06 0.675E-04 0.15 13.4 T 15 -213.0882530 -0.433738E-07 0.392E-04 0.15 23.1 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.080 sec * total energy : -210.2830393 Eh change -0.9789197E-03 Eh gradient norm : 0.0170421 Eh/α predicted -0.9612404E-03 ( -1.81%) displ. norm : 0.2725377 α lambda -0.8424865E-03 maximum displ.: 0.1016069 α in ANC's #21, #17, #19, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -213.0996981 -0.213100E+03 0.801E-02 0.13 0.0 T 2 -213.0972664 0.243173E-02 0.179E-01 0.27 1.0 T 3 -213.1000708 -0.280443E-02 0.438E-02 0.15 1.0 T 4 -213.1000962 -0.254315E-04 0.248E-02 0.16 1.0 T 5 -213.1000956 0.598046E-06 0.262E-02 0.15 1.0 T 6 -213.1001130 -0.173687E-04 0.728E-03 0.15 1.2 T 7 -213.1001151 -0.210105E-05 0.269E-03 0.15 3.4 T 8 -213.1001152 -0.131091E-06 0.135E-03 0.15 6.7 T 9 -213.1001146 0.647285E-06 0.244E-03 0.15 3.7 T 10 -213.1001153 -0.739207E-06 0.559E-04 0.15 16.2 T 11 -213.1001153 0.639085E-07 0.885E-04 0.15 10.2 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.080 sec * total energy : -210.2836349 Eh change -0.5955413E-03 Eh gradient norm : 0.0111242 Eh/α predicted -0.4525410E-03 ( -24.01%) displ. norm : 0.4640322 α lambda -0.8429902E-03 maximum displ.: 0.1966662 α in ANC's #21, #19, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -213.1063096 -0.213106E+03 0.945E-02 0.13 0.0 T 2 -213.1040160 0.229358E-02 0.210E-01 0.26 1.0 T 3 -213.1065672 -0.255123E-02 0.424E-02 0.14 1.0 T 4 -213.1065237 0.435025E-04 0.403E-02 0.16 1.0 T 5 -213.1064800 0.437848E-04 0.389E-02 0.14 1.0 T 6 -213.1066079 -0.127916E-03 0.817E-03 0.15 1.1 T 7 -213.1066050 0.286465E-05 0.900E-03 0.15 1.0 T 8 -213.1066172 -0.122420E-04 0.293E-03 0.15 3.1 T 9 -213.1066174 -0.112801E-06 0.246E-03 0.15 3.7 T 10 -213.1066178 -0.428119E-06 0.145E-03 0.15 6.2 T 11 -213.1066181 -0.276773E-06 0.363E-04 0.15 25.0 T 12 -213.1066181 -0.324695E-08 0.131E-04 0.15 69.0 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -210.2842757 Eh change -0.6408021E-03 Eh gradient norm : 0.0056675 Eh/α predicted -0.5122555E-03 ( -20.06%) displ. norm : 0.5705965 α lambda -0.7725719E-03 maximum displ.: 0.2259215 α in ANC's #21, #11, #19, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -213.1052863 -0.213105E+03 0.133E-01 0.14 0.0 T 2 -213.1031746 0.211170E-02 0.259E-01 0.24 1.0 T 3 -213.1045930 -0.141844E-02 0.104E-01 0.12 1.0 T 4 -213.1049346 -0.341633E-03 0.765E-02 0.19 1.0 T 5 -213.1051753 -0.240668E-03 0.453E-02 0.13 1.0 T 6 -213.1054802 -0.304919E-03 0.177E-02 0.16 1.0 T 7 -213.1055329 -0.526882E-04 0.361E-03 0.15 2.5 T 8 -213.1055290 0.390006E-05 0.532E-03 0.15 1.7 T 9 -213.1055330 -0.400105E-05 0.136E-03 0.15 6.6 T 10 -213.1055329 0.141627E-06 0.103E-03 0.15 8.8 T 11 -213.1055330 -0.164420E-06 0.268E-04 0.15 33.8 T 12 -213.1055330 -0.476660E-09 0.127E-04 0.15 71.1 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.081 sec * total energy : -210.2848542 Eh change -0.5784906E-03 Eh gradient norm : 0.0100502 Eh/α predicted -0.5120542E-03 ( -11.48%) displ. norm : 0.5286668 α lambda -0.7688144E-03 maximum displ.: 0.1903070 α in ANC's #11, #21, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -213.1050721 -0.213105E+03 0.840E-02 0.16 0.0 T 2 -213.1030762 0.199591E-02 0.130E-01 0.11 1.0 T 3 -213.1038899 -0.813715E-03 0.125E-01 0.22 1.0 T 4 -213.1051149 -0.122500E-02 0.456E-02 0.16 1.0 T 5 -213.1052246 -0.109738E-03 0.341E-02 0.15 1.0 T 6 -213.1052247 -0.162347E-07 0.954E-03 0.16 1.0 T 7 -213.1052361 -0.114091E-04 0.367E-03 0.15 2.5 T 8 -213.1052357 0.323385E-06 0.396E-03 0.15 2.3 T 9 -213.1052377 -0.194219E-05 0.119E-03 0.15 7.6 T 10 -213.1052377 -0.358068E-07 0.659E-04 0.15 13.7 T 11 -213.1052378 -0.388069E-07 0.358E-04 0.15 25.3 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.080 sec * total energy : -210.2853546 Eh change -0.5004604E-03 Eh gradient norm : 0.0077914 Eh/α predicted -0.4918475E-03 ( -1.72%) displ. norm : 0.5174301 α lambda -0.5567101E-03 maximum displ.: 0.2039568 α in ANC's #11, #21, #15, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -213.0993694 -0.213099E+03 0.113E-01 0.14 0.0 T 2 -213.0983836 0.985724E-03 0.190E-01 0.20 1.0 T 3 -213.0978366 0.547037E-03 0.122E-01 0.12 1.0 T 4 -213.0991343 -0.129774E-02 0.617E-02 0.18 1.0 T 5 -213.0994633 -0.328931E-03 0.207E-02 0.15 1.0 T 6 -213.0994556 0.769561E-05 0.125E-02 0.16 1.0 T 7 -213.0994760 -0.204029E-04 0.474E-03 0.15 1.9 T 8 -213.0994764 -0.389726E-06 0.291E-03 0.15 3.1 T 9 -213.0994764 -0.401093E-08 0.192E-03 0.15 4.7 T 10 -213.0994767 -0.326980E-06 0.105E-03 0.15 8.6 T 11 -213.0994769 -0.194720E-06 0.261E-04 0.15 34.6 T 12 -213.0994769 -0.725419E-08 0.135E-04 0.15 66.8 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.080 sec * total energy : -210.2857628 Eh change -0.4081821E-03 Eh gradient norm : 0.0099261 Eh/α predicted -0.3528843E-03 ( -13.55%) displ. norm : 0.4522683 α lambda -0.6016852E-03 maximum displ.: 0.2153449 α in ANC's #11, #35, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -213.1003460 -0.213100E+03 0.804E-02 0.15 0.0 T 2 -213.0994226 0.923428E-03 0.113E-01 0.20 1.0 T 3 -213.0986161 0.806417E-03 0.125E-01 0.11 1.0 T 4 -213.1003172 -0.170103E-02 0.501E-02 0.17 1.0 T 5 -213.1004607 -0.143493E-03 0.397E-02 0.16 1.0 T 6 -213.1004775 -0.168380E-04 0.117E-02 0.16 1.0 T 7 -213.1004853 -0.776314E-05 0.571E-03 0.16 1.6 T 8 -213.1004888 -0.353069E-05 0.163E-03 0.15 5.5 T 9 -213.1004881 0.653280E-06 0.213E-03 0.15 4.2 T 10 -213.1004888 -0.664644E-06 0.609E-04 0.15 14.9 T 11 -213.1004889 -0.646393E-07 0.265E-04 0.15 34.2 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -210.2862525 Eh change -0.4896866E-03 Eh gradient norm : 0.0107882 Eh/α predicted -0.3623813E-03 ( -26.00%) displ. norm : 0.5939043 α lambda -0.9093807E-03 maximum displ.: 0.2921140 α in ANC's #11, #35, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -213.1009769 -0.213101E+03 0.895E-02 0.16 0.0 T 2 -213.1005153 0.461551E-03 0.111E-01 0.13 1.0 T 3 -213.1002640 0.251269E-03 0.907E-02 0.20 1.0 T 4 -213.1004206 -0.156538E-03 0.839E-02 0.13 1.0 T 5 -213.1008827 -0.462090E-03 0.343E-02 0.17 1.0 T 6 -213.1010154 -0.132724E-03 0.759E-03 0.16 1.2 T 7 -213.1010133 0.212874E-05 0.667E-03 0.16 1.4 T 8 -213.1010187 -0.541355E-05 0.186E-03 0.16 4.9 T 9 -213.1010187 -0.329802E-07 0.825E-04 0.16 11.0 T 10 -213.1010187 -0.366200E-08 0.540E-04 0.15 16.8 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.080 sec * total energy : -210.2869919 Eh change -0.7393684E-03 Eh gradient norm : 0.0094969 Eh/α predicted -0.6150772E-03 ( -16.81%) displ. norm : 0.6271429 α lambda -0.1120190E-02 maximum displ.: 0.3164584 α in ANC's #11, #35, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -213.1107866 -0.213111E+03 0.951E-02 0.14 0.0 T 2 -213.1093535 0.143309E-02 0.127E-01 0.23 1.0 T 3 -213.1096404 -0.286819E-03 0.117E-01 0.12 1.0 T 4 -213.1106617 -0.102132E-02 0.755E-02 0.18 1.0 T 5 -213.1110410 -0.379358E-03 0.487E-02 0.16 1.0 T 6 -213.1110430 -0.194965E-05 0.152E-02 0.16 1.0 T 7 -213.1110588 -0.157730E-04 0.698E-03 0.16 1.3 T 8 -213.1110629 -0.415103E-05 0.254E-03 0.15 3.6 T 9 -213.1110631 -0.162733E-06 0.256E-03 0.16 3.5 T 10 -213.1110640 -0.967551E-06 0.738E-04 0.16 12.3 T 11 -213.1110641 -0.681492E-07 0.467E-04 0.16 19.4 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -210.2878628 Eh change -0.8709200E-03 Eh gradient norm : 0.0136416 Eh/α predicted -0.7803905E-03 ( -10.39%) displ. norm : 0.7731981 α lambda -0.1295522E-02 maximum displ.: 0.3901228 α in ANC's #11, #35, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -213.1034276 -0.213103E+03 0.138E-01 0.16 0.0 T 2 -213.1033534 0.741973E-04 0.182E-01 0.16 1.0 T 3 -213.1035041 -0.150667E-03 0.565E-02 0.16 1.0 T 4 -213.1032966 0.207538E-03 0.493E-02 0.14 1.0 T 5 -213.1032369 0.596096E-04 0.473E-02 0.19 1.0 T 6 -213.1035145 -0.277520E-03 0.762E-03 0.16 1.2 T 7 -213.1035155 -0.108425E-05 0.360E-03 0.16 2.5 T 8 -213.1035155 0.870322E-07 0.301E-03 0.16 3.0 T 9 -213.1035156 -0.124109E-06 0.187E-03 0.16 4.8 T 10 -213.1035158 -0.241719E-06 0.109E-03 0.16 8.3 T 11 -213.1035160 -0.205180E-06 0.331E-04 0.16 27.4 T 12 -213.1035160 -0.886453E-08 0.228E-04 0.16 39.8 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -210.2888124 Eh change -0.9495797E-03 Eh gradient norm : 0.0174883 Eh/α predicted -0.1035022E-02 ( 9.00%) displ. norm : 0.5571646 α lambda -0.1983422E-02 maximum displ.: 0.2154143 α in ANC's #11, #21, #30, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -213.1111002 -0.213111E+03 0.119E-01 0.18 0.0 T 2 -213.1022754 0.882472E-02 0.293E-01 0.09 1.0 T 3 -213.1098424 -0.756696E-02 0.134E-01 0.25 1.0 T 4 -213.1112759 -0.143355E-02 0.575E-02 0.18 1.0 T 5 -213.1112327 0.432352E-04 0.315E-02 0.15 1.0 T 6 -213.1113550 -0.122317E-03 0.164E-02 0.17 1.0 T 7 -213.1113993 -0.442328E-04 0.399E-03 0.16 2.3 T 8 -213.1113961 0.315993E-05 0.482E-03 0.16 1.9 T 9 -213.1113995 -0.341778E-05 0.123E-03 0.16 7.3 T 10 -213.1113995 -0.260702E-07 0.671E-04 0.16 13.5 T 11 -213.1113996 -0.512968E-07 0.378E-04 0.16 24.0 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -210.2895595 Eh change -0.7471427E-03 Eh gradient norm : 0.0290107 Eh/α predicted -0.1299574E-02 ( 73.94%) displ. norm : 0.4995022 α lambda -0.2085635E-02 maximum displ.: 0.2211574 α in ANC's #11, #35, #36, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -213.1086481 -0.213109E+03 0.929E-02 0.16 0.0 T 2 -213.1082498 0.398252E-03 0.127E-01 0.20 1.0 T 3 -213.1083125 -0.626651E-04 0.789E-02 0.14 1.0 T 4 -213.1082655 0.470376E-04 0.682E-02 0.21 1.0 T 5 -213.1087826 -0.517157E-03 0.345E-02 0.16 1.0 T 6 -213.1088075 -0.249252E-04 0.184E-02 0.17 1.0 T 7 -213.1088383 -0.307107E-04 0.461E-03 0.16 2.0 T 8 -213.1088386 -0.331970E-06 0.201E-03 0.16 4.5 T 9 -213.1088382 0.370558E-06 0.179E-03 0.16 5.1 T 10 -213.1088385 -0.283982E-06 0.822E-04 0.16 11.0 T 11 -213.1088386 -0.729087E-07 0.532E-04 0.16 17.0 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -210.2905007 Eh change -0.9411604E-03 Eh gradient norm : 0.0269399 Eh/α predicted -0.1303009E-02 ( 38.45%) displ. norm : 0.3353019 α lambda -0.1333523E-02 maximum displ.: 0.1511066 α in ANC's #11, #21, #25, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -213.1031549 -0.213103E+03 0.118E-01 0.13 0.0 T 2 -213.0989834 0.417151E-02 0.267E-01 0.35 1.0 T 3 -213.1040815 -0.509805E-02 0.796E-02 0.23 1.0 T 4 -213.1046922 -0.610712E-03 0.508E-02 0.15 1.0 T 5 -213.1048031 -0.110909E-03 0.426E-02 0.18 1.0 T 6 -213.1049486 -0.145483E-03 0.152E-02 0.16 1.0 T 7 -213.1049306 0.179591E-04 0.134E-02 0.16 1.0 T 8 -213.1049510 -0.204269E-04 0.259E-03 0.16 3.5 T 9 -213.1049514 -0.385077E-06 0.213E-03 0.16 4.3 T 10 -213.1049512 0.209367E-06 0.178E-03 0.16 5.1 T 11 -213.1049517 -0.447059E-06 0.486E-04 0.16 18.6 T 12 -213.1049517 -0.338165E-07 0.261E-04 0.16 34.7 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.080 sec * total energy : -210.2912304 Eh change -0.7297470E-03 Eh gradient norm : 0.0218044 Eh/α predicted -0.7417261E-03 ( 1.64%) displ. norm : 0.2642581 α lambda -0.1110392E-02 maximum displ.: 0.1405634 α in ANC's #11, #1, #49, ... * RMSD in coord.: 0.5986675 α energy gain -0.3458687E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0000632057153475E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010094 0.010171 0.010209 0.010246 0.010269 0.010362 0.010441 0.010529 0.010647 0.010815 Highest eigenvalues 2.208079 2.216170 2.293882 2.337348 2.340692 2.346337 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -213.1087669 -0.213109E+03 0.672E-02 0.17 0.0 T 2 -213.1073074 0.145949E-02 0.156E-01 0.12 1.0 T 3 -213.1084327 -0.112527E-02 0.637E-02 0.20 1.0 T 4 -213.1088408 -0.408168E-03 0.270E-02 0.16 1.0 T 5 -213.1088633 -0.224778E-04 0.213E-02 0.17 1.0 T 6 -213.1088843 -0.210135E-04 0.479E-03 0.16 1.9 T 7 -213.1088838 0.567868E-06 0.311E-03 0.16 2.9 T 8 -213.1088849 -0.113594E-05 0.147E-03 0.16 6.2 T 9 -213.1088852 -0.289477E-06 0.559E-04 0.16 16.2 T 10 -213.1088852 -0.806551E-09 0.473E-04 0.16 19.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.080 sec * total energy : -210.2919425 Eh change -0.7120358E-03 Eh gradient norm : 0.0115209 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1275626 α lambda -0.4425503E-03 maximum displ.: 0.0428410 α in ANC's #37, #47, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -213.1120893 -0.213112E+03 0.417E-02 0.17 0.0 T 2 -213.1118088 0.280507E-03 0.859E-02 0.15 1.0 T 3 -213.1120750 -0.266228E-03 0.291E-02 0.18 1.0 T 4 -213.1120727 0.236691E-05 0.256E-02 0.15 1.0 T 5 -213.1120880 -0.152877E-04 0.180E-02 0.17 1.0 T 6 -213.1121460 -0.580256E-04 0.257E-03 0.16 3.5 T 7 -213.1121467 -0.713250E-06 0.137E-03 0.16 6.6 T 8 -213.1121466 0.754428E-07 0.846E-04 0.16 10.7 T 9 -213.1121467 -0.652871E-07 0.417E-04 0.16 21.7 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.080 sec * total energy : -210.2923146 Eh change -0.3721266E-03 Eh gradient norm : 0.0045383 Eh/α predicted -0.2248807E-03 ( -39.57%) displ. norm : 0.4413023 α lambda -0.1035347E-02 maximum displ.: 0.1674209 α in ANC's #37, #47, #26, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -213.1153464 -0.213115E+03 0.107E-01 0.17 0.0 T 2 -213.1144779 0.868583E-03 0.205E-01 0.15 1.0 T 3 -213.1155562 -0.107829E-02 0.454E-02 0.17 1.0 T 4 -213.1147435 0.812655E-03 0.866E-02 0.13 1.0 T 5 -213.1151640 -0.420501E-03 0.503E-02 0.20 1.0 T 6 -213.1156197 -0.455668E-03 0.576E-03 0.16 1.6 T 7 -213.1156210 -0.132070E-05 0.419E-03 0.16 2.2 T 8 -213.1156214 -0.413488E-06 0.247E-03 0.16 3.7 T 9 -213.1156216 -0.187383E-06 0.161E-03 0.16 5.6 T 10 -213.1156221 -0.525959E-06 0.499E-04 0.16 18.1 T 11 -213.1156221 -0.165728E-07 0.182E-04 0.16 49.7 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -210.2930441 Eh change -0.7294666E-03 Eh gradient norm : 0.0115534 Eh/α predicted -0.6185667E-03 ( -15.20%) displ. norm : 0.4815260 α lambda -0.8271567E-03 maximum displ.: 0.1669922 α in ANC's #37, #47, #26, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -213.1137677 -0.213114E+03 0.980E-02 0.16 0.0 T 2 -213.1134865 0.281241E-03 0.137E-01 0.18 1.0 T 3 -213.1134869 -0.467329E-06 0.603E-02 0.14 1.0 T 4 -213.1130657 0.421265E-03 0.700E-02 0.21 1.0 T 5 -213.1138238 -0.758082E-03 0.363E-02 0.16 1.0 T 6 -213.1138261 -0.233276E-05 0.110E-02 0.16 1.0 T 7 -213.1138326 -0.655431E-05 0.569E-03 0.16 1.6 T 8 -213.1138369 -0.424818E-05 0.243E-03 0.16 3.7 T 9 -213.1138376 -0.685955E-06 0.103E-03 0.16 8.8 T 10 -213.1138376 -0.328395E-07 0.515E-04 0.16 17.6 T 11 -213.1138376 -0.906346E-08 0.264E-04 0.16 34.3 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -210.2932759 Eh change -0.2318794E-03 Eh gradient norm : 0.0199933 Eh/α predicted -0.5095023E-03 ( 119.73%) displ. norm : 0.2952170 α lambda -0.1034023E-02 maximum displ.: 0.1093261 α in ANC's #37, #47, #14, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -213.1107826 -0.213111E+03 0.115E-01 0.14 0.0 T 2 -213.1092266 0.155596E-02 0.214E-01 0.25 1.0 T 3 -213.1107384 -0.151180E-02 0.555E-02 0.14 1.0 T 4 -213.1105409 0.197513E-03 0.601E-02 0.20 1.0 T 5 -213.1108708 -0.329924E-03 0.345E-02 0.14 1.0 T 6 -213.1110291 -0.158234E-03 0.886E-03 0.16 1.0 T 7 -213.1110406 -0.115534E-04 0.471E-03 0.16 1.9 T 8 -213.1110405 0.132452E-06 0.239E-03 0.16 3.8 T 9 -213.1110414 -0.875184E-06 0.106E-03 0.16 8.6 T 10 -213.1110415 -0.989837E-07 0.357E-04 0.16 25.3 T 11 -213.1110415 -0.816229E-08 0.194E-04 0.16 46.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -210.2938113 Eh change -0.5353235E-03 Eh gradient norm : 0.0154358 Eh/α predicted -0.5620739E-03 ( 5.00%) displ. norm : 0.1498893 α lambda -0.7676789E-03 maximum displ.: 0.0640343 α in ANC's #15, #13, #14, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -213.1168258 -0.213117E+03 0.102E-01 0.16 0.0 T 2 -213.1161882 0.637600E-03 0.200E-01 0.16 1.0 T 3 -213.1170309 -0.842709E-03 0.329E-02 0.16 1.0 T 4 -213.1168202 0.210623E-03 0.399E-02 0.14 1.0 T 5 -213.1165721 0.248112E-03 0.593E-02 0.20 1.0 T 6 -213.1170160 -0.443855E-03 0.143E-02 0.17 1.0 T 7 -213.1170437 -0.276922E-04 0.607E-03 0.16 1.5 T 8 -213.1170485 -0.485395E-05 0.159E-03 0.16 5.7 T 9 -213.1170486 -0.918601E-07 0.993E-04 0.16 9.1 T 10 -213.1170485 0.888333E-07 0.733E-04 0.16 12.3 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -210.2940201 Eh change -0.2088253E-03 Eh gradient norm : 0.0106421 Eh/α predicted -0.3924664E-03 ( 87.94%) displ. norm : 0.2786869 α lambda -0.4568475E-03 maximum displ.: 0.0924439 α in ANC's #47, #37, #26, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -213.1139797 -0.213114E+03 0.748E-02 0.15 0.0 T 2 -213.1136945 0.285207E-03 0.131E-01 0.18 1.0 T 3 -213.1137673 -0.728720E-04 0.449E-02 0.14 1.0 T 4 -213.1136262 0.141153E-03 0.512E-02 0.19 1.0 T 5 -213.1139978 -0.371656E-03 0.149E-02 0.17 1.0 T 6 -213.1140167 -0.188147E-04 0.708E-03 0.16 1.3 T 7 -213.1140227 -0.607513E-05 0.200E-03 0.16 4.5 T 8 -213.1140227 0.400071E-07 0.131E-03 0.16 6.9 T 9 -213.1140229 -0.193569E-06 0.520E-04 0.16 17.4 T 10 -213.1140229 0.160848E-07 0.338E-04 0.16 26.8 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.080 sec * total energy : -210.2943448 Eh change -0.3247089E-03 Eh gradient norm : 0.0043696 Eh/α predicted -0.2461747E-03 ( -24.19%) displ. norm : 0.3309866 α lambda -0.2533380E-03 maximum displ.: 0.1061462 α in ANC's #47, #26, #37, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -213.1115951 -0.213112E+03 0.559E-02 0.15 0.0 T 2 -213.1113630 0.232176E-03 0.881E-02 0.18 1.0 T 3 -213.1113578 0.512657E-05 0.446E-02 0.14 1.0 T 4 -213.1112190 0.138799E-03 0.524E-02 0.19 1.0 T 5 -213.1115814 -0.362374E-03 0.161E-02 0.17 1.0 T 6 -213.1116152 -0.337741E-04 0.694E-03 0.16 1.3 T 7 -213.1116214 -0.619369E-05 0.184E-03 0.16 4.9 T 8 -213.1116216 -0.267661E-06 0.789E-04 0.16 11.5 T 9 -213.1116215 0.146294E-06 0.917E-04 0.16 9.9 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -210.2944928 Eh change -0.1480476E-03 Eh gradient norm : 0.0064696 Eh/α predicted -0.1405466E-03 ( -5.07%) displ. norm : 0.1766222 α lambda -0.1805626E-03 maximum displ.: 0.0520467 α in ANC's #26, #13, #25, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -213.1137715 -0.213114E+03 0.283E-02 0.16 0.0 T 2 -213.1137087 0.628375E-04 0.375E-02 0.15 1.0 T 3 -213.1136805 0.281711E-04 0.266E-02 0.17 1.0 T 4 -213.1136161 0.644825E-04 0.330E-02 0.14 1.0 T 5 -213.1137725 -0.156428E-03 0.917E-03 0.16 1.0 T 6 -213.1137757 -0.320786E-05 0.323E-03 0.16 2.8 T 7 -213.1137768 -0.112700E-05 0.152E-03 0.16 5.9 T 8 -213.1137771 -0.271840E-06 0.429E-04 0.16 21.1 T 9 -213.1137771 0.129030E-07 0.408E-04 0.16 22.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2946294 Eh change -0.1365846E-03 Eh gradient norm : 0.0066460 Eh/α predicted -0.9310055E-04 ( -31.84%) displ. norm : 0.4205722 α lambda -0.3651763E-03 maximum displ.: 0.1377529 α in ANC's #13, #26, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -213.1164647 -0.213116E+03 0.794E-02 0.17 0.0 T 2 -213.1114055 0.505927E-02 0.203E-01 0.10 1.0 T 3 -213.1155875 -0.418207E-02 0.883E-02 0.23 1.0 T 4 -213.1165538 -0.966277E-03 0.334E-02 0.17 1.0 T 5 -213.1165586 -0.472766E-05 0.204E-02 0.16 1.0 T 6 -213.1165701 -0.115356E-04 0.825E-03 0.16 1.1 T 7 -213.1165769 -0.680037E-05 0.238E-03 0.16 3.8 T 8 -213.1165770 -0.126563E-06 0.158E-03 0.16 5.7 T 9 -213.1165773 -0.279565E-06 0.751E-04 0.16 12.1 T 10 -213.1165773 0.131924E-07 0.520E-04 0.16 17.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.080 sec * total energy : -210.2948181 Eh change -0.1887070E-03 Eh gradient norm : 0.0068698 Eh/α predicted -0.2148853E-03 ( 13.87%) displ. norm : 0.2385670 α lambda -0.1789491E-03 maximum displ.: 0.0707349 α in ANC's #13, #19, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -213.1166828 -0.213117E+03 0.461E-02 0.16 0.0 T 2 -213.1165755 0.107296E-03 0.758E-02 0.15 1.0 T 3 -213.1166425 -0.670350E-04 0.257E-02 0.17 1.0 T 4 -213.1162565 0.385996E-03 0.528E-02 0.14 1.0 T 5 -213.1166823 -0.425817E-03 0.174E-02 0.17 1.0 T 6 -213.1167038 -0.214897E-04 0.390E-03 0.16 2.3 T 7 -213.1167035 0.319296E-06 0.214E-03 0.16 4.2 T 8 -213.1167041 -0.536473E-06 0.643E-04 0.16 14.1 T 9 -213.1167040 0.442848E-07 0.732E-04 0.16 12.4 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.080 sec * total energy : -210.2949492 Eh change -0.1310376E-03 Eh gradient norm : 0.0049843 Eh/α predicted -0.9456881E-04 ( -27.83%) displ. norm : 0.3132113 α lambda -0.1810132E-03 maximum displ.: 0.0991300 α in ANC's #13, #19, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -213.1161101 -0.213116E+03 0.498E-02 0.16 0.0 T 2 -213.1160378 0.723440E-04 0.692E-02 0.17 1.0 T 3 -213.1160807 -0.429243E-04 0.290E-02 0.15 1.0 T 4 -213.1158167 0.264031E-03 0.447E-02 0.19 1.0 T 5 -213.1160719 -0.255274E-03 0.232E-02 0.15 1.0 T 6 -213.1161283 -0.563841E-04 0.452E-03 0.16 2.0 T 7 -213.1161288 -0.527672E-06 0.251E-03 0.16 3.6 T 8 -213.1161297 -0.838467E-06 0.658E-04 0.16 13.8 T 9 -213.1161296 0.473073E-07 0.670E-04 0.16 13.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.080 sec * total energy : -210.2950803 Eh change -0.1311699E-03 Eh gradient norm : 0.0048055 Eh/α predicted -0.9938838E-04 ( -24.23%) displ. norm : 0.3035936 α lambda -0.1612652E-03 maximum displ.: 0.1050255 α in ANC's #13, #8, #19, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -213.1164148 -0.213116E+03 0.372E-02 0.16 0.0 T 2 -213.1164114 0.346508E-05 0.260E-02 0.16 1.0 T 3 -213.1163955 0.158880E-04 0.294E-02 0.16 1.0 T 4 -213.1164054 -0.988726E-05 0.197E-02 0.16 1.0 T 5 -213.1163922 0.131956E-04 0.127E-02 0.17 1.0 T 6 -213.1164185 -0.262847E-04 0.177E-03 0.16 5.1 T 7 -213.1164188 -0.296284E-06 0.112E-03 0.16 8.1 T 8 -213.1164189 -0.124656E-06 0.488E-04 0.16 18.5 T 9 -213.1164189 0.818014E-08 0.324E-04 0.16 28.0 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.080 sec * total energy : -210.2951971 Eh change -0.1167732E-03 Eh gradient norm : 0.0045476 Eh/α predicted -0.8806477E-04 ( -24.58%) displ. norm : 0.3500238 α lambda -0.1472362E-03 maximum displ.: 0.1182990 α in ANC's #13, #8, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -213.1136225 -0.213114E+03 0.409E-02 0.16 0.0 T 2 -213.1135088 0.113626E-03 0.404E-02 0.15 1.0 T 3 -213.1133511 0.157693E-03 0.484E-02 0.19 1.0 T 4 -213.1134961 -0.144981E-03 0.398E-02 0.15 1.0 T 5 -213.1135767 -0.805604E-04 0.181E-02 0.17 1.0 T 6 -213.1136346 -0.579270E-04 0.340E-03 0.16 2.7 T 7 -213.1136354 -0.769214E-06 0.176E-03 0.16 5.1 T 8 -213.1136357 -0.363457E-06 0.622E-04 0.16 14.6 T 9 -213.1136356 0.122048E-06 0.781E-04 0.16 11.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -210.2952906 Eh change -0.9343714E-04 Eh gradient norm : 0.0052647 Eh/α predicted -0.8263881E-04 ( -11.56%) displ. norm : 0.2964148 α lambda -0.2044588E-03 maximum displ.: 0.0989263 α in ANC's #8, #12, #13, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -213.1180980 -0.213118E+03 0.460E-02 0.16 0.0 T 2 -213.1180822 0.158519E-04 0.400E-02 0.17 1.0 T 3 -213.1179733 0.108933E-03 0.383E-02 0.15 1.0 T 4 -213.1176043 0.368974E-03 0.550E-02 0.20 1.0 T 5 -213.1180904 -0.486129E-03 0.121E-02 0.17 1.0 T 6 -213.1181032 -0.128303E-04 0.460E-03 0.16 2.0 T 7 -213.1181063 -0.301096E-05 0.118E-03 0.16 7.7 T 8 -213.1181063 -0.261068E-07 0.963E-04 0.16 9.4 T 9 -213.1181063 -0.463245E-09 0.505E-04 0.16 17.9 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -210.2953526 Eh change -0.6206985E-04 Eh gradient norm : 0.0070866 Eh/α predicted -0.1112123E-03 ( 79.17%) displ. norm : 0.2129254 α lambda -0.1774812E-03 maximum displ.: 0.0680314 α in ANC's #8, #4, #13, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -213.1153377 -0.213115E+03 0.264E-02 0.16 0.0 T 2 -213.1153256 0.120889E-04 0.230E-02 0.17 1.0 T 3 -213.1152631 0.625298E-04 0.259E-02 0.15 1.0 T 4 -213.1151635 0.995753E-04 0.333E-02 0.18 1.0 T 5 -213.1153389 -0.175412E-03 0.744E-03 0.16 1.2 T 6 -213.1153412 -0.227374E-05 0.208E-03 0.16 4.4 T 7 -213.1153414 -0.256322E-06 0.861E-04 0.16 10.5 T 8 -213.1153414 -0.246421E-07 0.393E-04 0.16 23.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -210.2954716 Eh change -0.1189500E-03 Eh gradient norm : 0.0052825 Eh/α predicted -0.9276454E-04 ( -22.01%) displ. norm : 0.1946193 α lambda -0.1888557E-03 maximum displ.: 0.0696725 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -213.1143298 -0.213114E+03 0.417E-02 0.16 0.0 T 2 -213.1143179 0.118246E-04 0.569E-02 0.16 1.0 T 3 -213.1143347 -0.167467E-04 0.167E-02 0.16 1.0 T 4 -213.1142561 0.785613E-04 0.256E-02 0.15 1.0 T 5 -213.1142756 -0.194368E-04 0.198E-02 0.17 1.0 T 6 -213.1143374 -0.618325E-04 0.166E-03 0.16 5.5 T 7 -213.1143374 -0.332992E-07 0.131E-03 0.16 6.9 T 8 -213.1143374 -0.233742E-07 0.657E-04 0.16 13.8 T 9 -213.1143374 -0.389974E-08 0.331E-04 0.16 27.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2955912 Eh change -0.1195836E-03 Eh gradient norm : 0.0052924 Eh/α predicted -0.9800787E-04 ( -18.04%) displ. norm : 0.2805161 α lambda -0.1416422E-03 maximum displ.: 0.0992467 α in ANC's #8, #4, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -213.1144743 -0.213114E+03 0.405E-02 0.16 0.0 T 2 -213.1143447 0.129575E-03 0.468E-02 0.18 1.0 T 3 -213.1140956 0.249111E-03 0.504E-02 0.14 1.0 T 4 -213.1143450 -0.249472E-03 0.348E-02 0.18 1.0 T 5 -213.1144787 -0.133680E-03 0.121E-02 0.16 1.0 T 6 -213.1144801 -0.138404E-05 0.485E-03 0.16 1.9 T 7 -213.1144838 -0.371845E-05 0.185E-03 0.16 4.9 T 8 -213.1144842 -0.327823E-06 0.648E-04 0.16 14.0 T 9 -213.1144842 0.775287E-09 0.502E-04 0.16 18.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -210.2956963 Eh change -0.1051874E-03 Eh gradient norm : 0.0062205 Eh/α predicted -0.7639452E-04 ( -27.37%) displ. norm : 0.3455622 α lambda -0.2019031E-03 maximum displ.: 0.1170233 α in ANC's #4, #8, #26, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -213.1171445 -0.213117E+03 0.613E-02 0.15 0.0 T 2 -213.1165299 0.614559E-03 0.874E-02 0.21 1.0 T 3 -213.1164812 0.486522E-04 0.696E-02 0.13 1.0 T 4 -213.1169640 -0.482764E-03 0.466E-02 0.18 1.0 T 5 -213.1171998 -0.235837E-03 0.203E-02 0.16 1.0 T 6 -213.1171917 0.812609E-05 0.773E-03 0.16 1.2 T 7 -213.1172012 -0.951469E-05 0.318E-03 0.16 2.8 T 8 -213.1172021 -0.907574E-06 0.885E-04 0.16 10.2 T 9 -213.1172021 0.494907E-09 0.599E-04 0.16 15.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.080 sec * total energy : -210.2958186 Eh change -0.1222652E-03 Eh gradient norm : 0.0052094 Eh/α predicted -0.1130084E-03 ( -7.57%) displ. norm : 0.5463438 α lambda -0.2162763E-03 maximum displ.: 0.2102271 α in ANC's #8, #4, #12, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -213.1123935 -0.213112E+03 0.756E-02 0.15 0.0 T 2 -213.1118821 0.511391E-03 0.968E-02 0.20 1.0 T 3 -213.1113346 0.547505E-03 0.854E-02 0.12 1.0 T 4 -213.1119322 -0.597527E-03 0.672E-02 0.20 1.0 T 5 -213.1123751 -0.442957E-03 0.229E-02 0.17 1.0 T 6 -213.1124153 -0.402214E-04 0.128E-02 0.17 1.0 T 7 -213.1124368 -0.214890E-04 0.588E-03 0.16 1.5 T 8 -213.1124416 -0.473765E-05 0.176E-03 0.16 5.1 T 9 -213.1124418 -0.210316E-06 0.617E-04 0.16 14.7 T 10 -213.1124417 0.384729E-07 0.626E-04 0.16 14.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.080 sec * total energy : -210.2959229 Eh change -0.1043319E-03 Eh gradient norm : 0.0084800 Eh/α predicted -0.1404219E-03 ( 34.59%) displ. norm : 0.1389060 α lambda -0.1801759E-03 maximum displ.: 0.0506520 α in ANC's #8, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -213.1153022 -0.213115E+03 0.218E-02 0.16 0.0 T 2 -213.1152790 0.231696E-04 0.266E-02 0.17 1.0 T 3 -213.1152475 0.315066E-04 0.211E-02 0.15 1.0 T 4 -213.1152155 0.319893E-04 0.245E-02 0.17 1.0 T 5 -213.1153056 -0.900849E-04 0.202E-03 0.16 4.5 T 6 -213.1153058 -0.133355E-06 0.107E-03 0.16 8.5 T 7 -213.1153057 0.409046E-07 0.831E-04 0.16 10.9 T 8 -213.1153058 -0.813159E-07 0.568E-04 0.16 15.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -210.2960534 Eh change -0.1304940E-03 Eh gradient norm : 0.0046365 Eh/α predicted -0.9183187E-04 ( -29.63%) displ. norm : 0.3708270 α lambda -0.1764779E-03 maximum displ.: 0.1452407 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -213.1161593 -0.213116E+03 0.523E-02 0.15 0.0 T 2 -213.1159732 0.186110E-03 0.673E-02 0.18 1.0 T 3 -213.1157542 0.219063E-03 0.537E-02 0.14 1.0 T 4 -213.1158784 -0.124202E-03 0.476E-02 0.19 1.0 T 5 -213.1161619 -0.283559E-03 0.134E-02 0.16 1.0 T 6 -213.1161715 -0.958355E-05 0.581E-03 0.16 1.6 T 7 -213.1161761 -0.461528E-05 0.257E-03 0.16 3.5 T 8 -213.1161767 -0.583363E-06 0.106E-03 0.16 8.6 T 9 -213.1161767 0.349281E-07 0.866E-04 0.16 10.5 T 10 -213.1161768 -0.113179E-06 0.227E-04 0.16 39.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.080 sec * total energy : -210.2961830 Eh change -0.1296005E-03 Eh gradient norm : 0.0042160 Eh/α predicted -0.1003741E-03 ( -22.55%) displ. norm : 0.4978533 α lambda -0.1660082E-03 maximum displ.: 0.1977651 α in ANC's #4, #8, #1, ... * RMSD in coord.: 0.4596158 α energy gain -0.4952606E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9947010377539995E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010019 0.010099 0.010178 0.010178 0.010233 0.010274 0.010340 0.010440 0.010480 0.010588 0.010713 Highest eigenvalues 2.211246 2.215982 2.270829 2.344719 2.346801 2.349168 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -213.1145519 -0.213115E+03 0.751E-02 0.16 0.0 T 2 -213.1144269 0.124937E-03 0.103E-01 0.15 1.0 T 3 -213.1144218 0.516787E-05 0.424E-02 0.18 1.0 T 4 -213.1115423 0.287949E-02 0.130E-01 0.11 1.0 T 5 -213.1144692 -0.292695E-02 0.288E-02 0.18 1.0 T 6 -213.1145500 -0.808248E-04 0.120E-02 0.17 1.0 T 7 -213.1145682 -0.181539E-04 0.681E-03 0.16 1.3 T 8 -213.1145724 -0.424312E-05 0.365E-03 0.16 2.5 T 9 -213.1145749 -0.241317E-05 0.883E-04 0.16 10.2 T 10 -213.1145749 -0.148498E-07 0.408E-04 0.16 22.2 T 11 -213.1145749 0.199998E-07 0.338E-04 0.16 26.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -210.2963016 Eh change -0.1185477E-03 Eh gradient norm : 0.0063037 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0649497 α lambda -0.1172027E-03 maximum displ.: 0.0213876 α in ANC's #14, #10, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -213.1173431 -0.213117E+03 0.434E-02 0.17 0.0 T 2 -213.1167095 0.633582E-03 0.956E-02 0.13 1.0 T 3 -213.1170360 -0.326501E-03 0.457E-02 0.19 1.0 T 4 -213.1173693 -0.333276E-03 0.940E-03 0.16 1.0 T 5 -213.1173708 -0.151657E-05 0.638E-03 0.16 1.4 T 6 -213.1173712 -0.398354E-06 0.201E-03 0.16 4.5 T 7 -213.1173716 -0.338370E-06 0.140E-03 0.16 6.5 T 8 -213.1173716 -0.419989E-07 0.648E-04 0.16 14.0 T 9 -213.1173716 -0.183198E-08 0.472E-04 0.16 19.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2963738 Eh change -0.7217020E-04 Eh gradient norm : 0.0035816 Eh/α predicted -0.5900983E-04 ( -18.24%) displ. norm : 0.1696322 α lambda -0.2154373E-03 maximum displ.: 0.0603945 α in ANC's #10, #17, #33, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -213.1225391 -0.213123E+03 0.745E-02 0.18 0.0 T 2 -213.1116255 0.109136E-01 0.268E-01 0.08 1.0 T 3 -213.1217780 -0.101525E-01 0.901E-02 0.23 1.0 T 4 -213.1226186 -0.840604E-03 0.300E-02 0.18 1.0 T 5 -213.1227118 -0.932032E-04 0.172E-02 0.16 1.0 T 6 -213.1227136 -0.178993E-05 0.536E-03 0.16 1.7 T 7 -213.1227160 -0.241603E-05 0.331E-03 0.16 2.7 T 8 -213.1227165 -0.452317E-06 0.139E-03 0.16 6.5 T 9 -213.1227162 0.237683E-06 0.158E-03 0.16 5.7 T 10 -213.1227166 -0.345468E-06 0.790E-04 0.16 11.5 T 11 -213.1227166 -0.752109E-07 0.335E-04 0.16 27.0 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -210.2963827 Eh change -0.8952322E-05 Eh gradient norm : 0.0080321 Eh/α predicted -0.1108189E-03 (1137.88%) displ. norm : 0.0456733 α lambda -0.1719312E-03 maximum displ.: 0.0131554 α in ANC's #17, #10, #57, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -213.1203632 -0.213120E+03 0.241E-02 0.16 0.0 T 2 -213.1203501 0.131185E-04 0.361E-02 0.16 1.0 T 3 -213.1203581 -0.797496E-05 0.121E-02 0.17 1.0 T 4 -213.1203022 0.558914E-04 0.204E-02 0.15 1.0 T 5 -213.1203580 -0.557948E-04 0.943E-03 0.17 1.0 T 6 -213.1203690 -0.109955E-04 0.169E-03 0.16 5.4 T 7 -213.1203691 -0.140728E-06 0.797E-04 0.16 11.4 T 8 -213.1203691 -0.185305E-07 0.367E-04 0.16 24.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -210.2964929 Eh change -0.1101495E-03 Eh gradient norm : 0.0036593 Eh/α predicted -0.8614711E-04 ( -21.79%) displ. norm : 0.1110820 α lambda -0.8423037E-04 maximum displ.: 0.0454244 α in ANC's #10, #17, #20, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -213.1184269 -0.213118E+03 0.385E-02 0.17 0.0 T 2 -213.1183705 0.564065E-04 0.696E-02 0.16 1.0 T 3 -213.1183978 -0.273145E-04 0.181E-02 0.17 1.0 T 4 -213.1182931 0.104755E-03 0.291E-02 0.15 1.0 T 5 -213.1184321 -0.139004E-03 0.531E-03 0.17 1.7 T 6 -213.1184363 -0.422573E-05 0.159E-03 0.16 5.7 T 7 -213.1184363 0.114554E-08 0.104E-03 0.16 8.7 T 8 -213.1184364 -0.759989E-07 0.710E-04 0.16 12.8 T 9 -213.1184363 0.194664E-07 0.389E-04 0.16 23.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2965575 Eh change -0.6469460E-04 Eh gradient norm : 0.0026807 Eh/α predicted -0.4263606E-04 ( -34.10%) displ. norm : 0.2786488 α lambda -0.1368554E-03 maximum displ.: 0.1113846 α in ANC's #10, #17, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -213.1154450 -0.213115E+03 0.871E-02 0.18 0.0 T 2 -213.1117212 0.372375E-02 0.214E-01 0.11 1.0 T 3 -213.1146393 -0.291811E-02 0.798E-02 0.24 1.0 T 4 -213.1155493 -0.909964E-03 0.217E-02 0.17 1.0 T 5 -213.1154961 0.532220E-04 0.203E-02 0.16 1.0 T 6 -213.1155522 -0.561136E-04 0.637E-03 0.16 1.4 T 7 -213.1155560 -0.383317E-05 0.394E-03 0.17 2.3 T 8 -213.1155564 -0.350385E-06 0.144E-03 0.17 6.3 T 9 -213.1155562 0.207522E-06 0.142E-03 0.17 6.4 T 10 -213.1155564 -0.216387E-06 0.544E-04 0.17 16.7 T 11 -213.1155564 -0.402082E-07 0.198E-04 0.17 45.6 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -210.2966493 Eh change -0.9172389E-04 Eh gradient norm : 0.0056412 Eh/α predicted -0.7374047E-04 ( -19.61%) displ. norm : 0.2379911 α lambda -0.1061709E-03 maximum displ.: 0.0894899 α in ANC's #10, #17, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -213.1148264 -0.213115E+03 0.454E-02 0.17 0.0 T 2 -213.1144130 0.413439E-03 0.814E-02 0.14 1.0 T 3 -213.1146237 -0.210725E-03 0.409E-02 0.19 1.0 T 4 -213.1148086 -0.184842E-03 0.220E-02 0.16 1.0 T 5 -213.1148439 -0.353136E-04 0.148E-02 0.17 1.0 T 6 -213.1148497 -0.580127E-05 0.283E-03 0.17 3.2 T 7 -213.1148504 -0.673156E-06 0.143E-03 0.17 6.3 T 8 -213.1148504 -0.429116E-07 0.448E-04 0.17 20.2 T 9 -213.1148504 -0.750501E-08 0.283E-04 0.17 32.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2967254 Eh change -0.7607853E-04 Eh gradient norm : 0.0058153 Eh/α predicted -0.5609252E-04 ( -26.27%) displ. norm : 0.3846614 α lambda -0.1694042E-03 maximum displ.: 0.1675151 α in ANC's #10, #3, #17, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -213.1136069 -0.213114E+03 0.120E-01 0.19 0.0 T 2 -213.1068766 0.673027E-02 0.304E-01 0.10 1.0 T 3 -213.1125292 -0.565257E-02 0.982E-02 0.27 1.0 T 4 -213.1137581 -0.122890E-02 0.294E-02 0.18 1.0 T 5 -213.1135361 0.221961E-03 0.385E-02 0.15 1.0 T 6 -213.1137844 -0.248299E-03 0.107E-02 0.17 1.0 T 7 -213.1137937 -0.921314E-05 0.610E-03 0.17 1.5 T 8 -213.1137941 -0.462845E-06 0.213E-03 0.17 4.3 T 9 -213.1137938 0.331672E-06 0.205E-03 0.17 4.4 T 10 -213.1137943 -0.478445E-06 0.707E-04 0.17 12.8 T 11 -213.1137943 -0.680652E-07 0.246E-04 0.17 36.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -210.2968252 Eh change -0.9986560E-04 Eh gradient norm : 0.0088640 Eh/α predicted -0.9723420E-04 ( -2.63%) displ. norm : 0.3069446 α lambda -0.2841636E-03 maximum displ.: 0.1148590 α in ANC's #10, #3, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -213.1192123 -0.213119E+03 0.484E-02 0.18 0.0 T 2 -213.1187415 0.470765E-03 0.723E-02 0.14 1.0 T 3 -213.1189108 -0.169232E-03 0.517E-02 0.21 1.0 T 4 -213.1192377 -0.326880E-03 0.196E-02 0.17 1.0 T 5 -213.1192377 -0.261785E-07 0.170E-02 0.17 1.0 T 6 -213.1192405 -0.284941E-05 0.216E-03 0.17 4.2 T 7 -213.1192407 -0.144079E-06 0.133E-03 0.17 6.8 T 8 -213.1192407 -0.310444E-07 0.597E-04 0.17 15.2 T 9 -213.1192407 0.167910E-07 0.388E-04 0.17 23.3 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.080 sec * total energy : -210.2969741 Eh change -0.1488954E-03 Eh gradient norm : 0.0046794 Eh/α predicted -0.1554661E-03 ( 4.41%) displ. norm : 0.4135807 α lambda -0.1709627E-03 maximum displ.: 0.1700516 α in ANC's #10, #3, #11, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -213.1172215 -0.213117E+03 0.104E-01 0.19 0.0 T 2 -213.1126376 0.458387E-02 0.258E-01 0.11 1.0 T 3 -213.1164822 -0.384456E-02 0.848E-02 0.25 1.0 T 4 -213.1173609 -0.878759E-03 0.260E-02 0.18 1.0 T 5 -213.1171988 0.162143E-03 0.316E-02 0.15 1.0 T 6 -213.1173674 -0.168575E-03 0.719E-03 0.17 1.3 T 7 -213.1173714 -0.400054E-05 0.485E-03 0.17 1.9 T 8 -213.1173720 -0.594014E-06 0.186E-03 0.17 4.9 T 9 -213.1173717 0.236080E-06 0.164E-03 0.17 5.5 T 10 -213.1173720 -0.318994E-06 0.452E-04 0.17 20.0 T 11 -213.1173721 -0.173260E-07 0.162E-04 0.17 55.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -210.2971040 Eh change -0.1298815E-03 Eh gradient norm : 0.0051397 Eh/α predicted -0.1001057E-03 ( -22.93%) displ. norm : 0.3871775 α lambda -0.2269934E-03 maximum displ.: 0.1611104 α in ANC's #10, #3, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -213.1174639 -0.213117E+03 0.109E-01 0.19 0.0 T 2 -213.1154052 0.205872E-02 0.234E-01 0.12 1.0 T 3 -213.1169545 -0.154935E-02 0.757E-02 0.23 1.0 T 4 -213.1175480 -0.593520E-03 0.295E-02 0.17 1.0 T 5 -213.1175569 -0.886837E-05 0.195E-02 0.16 1.0 T 6 -213.1175929 -0.360185E-04 0.754E-03 0.17 1.2 T 7 -213.1175949 -0.193829E-05 0.378E-03 0.18 2.4 T 8 -213.1175960 -0.114609E-05 0.176E-03 0.17 5.2 T 9 -213.1175962 -0.147511E-06 0.825E-04 0.17 11.0 T 10 -213.1175962 -0.672466E-07 0.261E-04 0.17 34.6 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.080 sec * total energy : -210.2972229 Eh change -0.1188690E-03 Eh gradient norm : 0.0080951 Eh/α predicted -0.1305125E-03 ( 9.80%) displ. norm : 0.2190042 α lambda -0.1871729E-03 maximum displ.: 0.0738559 α in ANC's #3, #11, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -213.1187002 -0.213119E+03 0.296E-02 0.17 0.0 T 2 -213.1186089 0.913462E-04 0.438E-02 0.19 1.0 T 3 -213.1186827 -0.738282E-04 0.206E-02 0.16 1.0 T 4 -213.1185893 0.933607E-04 0.325E-02 0.19 1.0 T 5 -213.1187126 -0.123302E-03 0.899E-03 0.17 1.0 T 6 -213.1187146 -0.194156E-05 0.133E-03 0.17 6.8 T 7 -213.1187145 0.781335E-07 0.110E-03 0.17 8.2 T 8 -213.1187146 -0.132915E-06 0.420E-04 0.17 21.5 T 9 -213.1187146 -0.104344E-07 0.228E-04 0.17 39.7 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2973222 Eh change -0.9930775E-04 Eh gradient norm : 0.0048747 Eh/α predicted -0.9807601E-04 ( -1.24%) displ. norm : 0.2124929 α lambda -0.9729800E-04 maximum displ.: 0.0868482 α in ANC's #10, #3, #11, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -213.1187806 -0.213119E+03 0.378E-02 0.17 0.0 T 2 -213.1187383 0.422545E-04 0.622E-02 0.17 1.0 T 3 -213.1187862 -0.478699E-04 0.164E-02 0.18 1.0 T 4 -213.1186958 0.903619E-04 0.268E-02 0.16 1.0 T 5 -213.1187631 -0.672713E-04 0.177E-02 0.18 1.0 T 6 -213.1187919 -0.288187E-04 0.321E-03 0.17 2.8 T 7 -213.1187932 -0.128994E-05 0.968E-04 0.17 9.4 T 8 -213.1187932 -0.216651E-07 0.372E-04 0.17 24.3 T 9 -213.1187932 -0.520237E-08 0.268E-04 0.17 33.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2973988 Eh change -0.7657923E-04 Eh gradient norm : 0.0029705 Eh/α predicted -0.5084808E-04 ( -33.60%) displ. norm : 0.2697191 α lambda -0.1146113E-03 maximum displ.: 0.0949406 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -213.1202933 -0.213120E+03 0.466E-02 0.17 0.0 T 2 -213.1202209 0.724678E-04 0.750E-02 0.16 1.0 T 3 -213.1202758 -0.548992E-04 0.246E-02 0.18 1.0 T 4 -213.1198559 0.419828E-03 0.559E-02 0.15 1.0 T 5 -213.1202970 -0.441046E-03 0.127E-02 0.18 1.0 T 6 -213.1203057 -0.866417E-05 0.394E-03 0.17 2.3 T 7 -213.1203074 -0.169428E-05 0.170E-03 0.17 5.3 T 8 -213.1203075 -0.183584E-06 0.430E-04 0.17 21.1 T 9 -213.1203075 0.139516E-07 0.377E-04 0.17 24.0 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -210.2974675 Eh change -0.6876233E-04 Eh gradient norm : 0.0025946 Eh/α predicted -0.6147718E-04 ( -10.59%) displ. norm : 0.3531270 α lambda -0.7527237E-04 maximum displ.: 0.1357031 α in ANC's #10, #3, #11, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -213.1159602 -0.213116E+03 0.666E-02 0.18 0.0 T 2 -213.1144561 0.150408E-02 0.157E-01 0.13 1.0 T 3 -213.1156760 -0.121987E-02 0.565E-02 0.21 1.0 T 4 -213.1160007 -0.324714E-03 0.240E-02 0.17 1.0 T 5 -213.1160069 -0.617800E-05 0.145E-02 0.17 1.0 T 6 -213.1160206 -0.137580E-04 0.366E-03 0.18 2.5 T 7 -213.1160215 -0.922702E-06 0.186E-03 0.17 4.9 T 8 -213.1160216 -0.964002E-07 0.871E-04 0.17 10.4 T 9 -213.1160217 -0.240307E-07 0.442E-04 0.17 20.5 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.080 sec * total energy : -210.2974650 Eh change 0.2525918E-05 Eh gradient norm : 0.0060900 Eh/α predicted -0.4233014E-04 (*******%) displ. norm : 0.1444138 α lambda -0.1105367E-03 maximum displ.: 0.0554574 α in ANC's #12, #10, #20, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -213.1196668 -0.213120E+03 0.296E-02 0.17 0.0 T 2 -213.1195471 0.119726E-03 0.527E-02 0.19 1.0 T 3 -213.1196404 -0.933390E-04 0.216E-02 0.16 1.0 T 4 -213.1196429 -0.248554E-05 0.195E-02 0.18 1.0 T 5 -213.1196770 -0.340867E-04 0.658E-03 0.17 1.4 T 6 -213.1196791 -0.210779E-05 0.174E-03 0.17 5.2 T 7 -213.1196794 -0.278967E-06 0.115E-03 0.17 7.9 T 8 -213.1196797 -0.254928E-06 0.379E-04 0.17 23.9 T 9 -213.1196797 -0.123522E-07 0.299E-04 0.17 30.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2975304 Eh change -0.6543552E-04 Eh gradient norm : 0.0022133 Eh/α predicted -0.5642213E-04 ( -13.77%) displ. norm : 0.0978486 α lambda -0.3436932E-04 maximum displ.: 0.0341979 α in ANC's #12, #1, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -213.1206574 -0.213121E+03 0.144E-02 0.17 0.0 T 2 -213.1206553 0.209793E-05 0.146E-02 0.17 1.0 T 3 -213.1206548 0.516387E-06 0.102E-02 0.18 1.0 T 4 -213.1206341 0.207116E-04 0.141E-02 0.17 1.0 T 5 -213.1206543 -0.202177E-04 0.615E-03 0.18 1.5 T 6 -213.1206584 -0.415741E-05 0.885E-04 0.17 10.2 T 7 -213.1206584 -0.927602E-08 0.412E-04 0.17 22.0 T 8 -213.1206584 -0.718052E-08 0.188E-04 0.17 48.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -210.2975580 Eh change -0.2757176E-04 Eh gradient norm : 0.0018040 Eh/α predicted -0.1735043E-04 ( -37.07%) displ. norm : 0.2828879 α lambda -0.5445968E-04 maximum displ.: 0.1122044 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -213.1205892 -0.213121E+03 0.404E-02 0.17 0.0 T 2 -213.1205095 0.797135E-04 0.521E-02 0.16 1.0 T 3 -213.1205260 -0.164971E-04 0.327E-02 0.19 1.0 T 4 -213.1203170 0.208920E-03 0.446E-02 0.15 1.0 T 5 -213.1205815 -0.264457E-03 0.152E-02 0.18 1.0 T 6 -213.1206010 -0.194853E-04 0.311E-03 0.17 2.9 T 7 -213.1206018 -0.848483E-06 0.128E-03 0.17 7.1 T 8 -213.1206018 -0.184996E-07 0.675E-04 0.17 13.4 T 9 -213.1206018 0.263059E-07 0.561E-04 0.17 16.2 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -210.2976035 Eh change -0.4555333E-04 Eh gradient norm : 0.0021209 Eh/α predicted -0.2820334E-04 ( -38.09%) displ. norm : 0.0969098 α lambda -0.2547548E-04 maximum displ.: 0.0442231 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -213.1205345 -0.213121E+03 0.135E-02 0.17 0.0 T 2 -213.1205322 0.225076E-05 0.181E-02 0.17 1.0 T 3 -213.1205329 -0.719874E-06 0.768E-03 0.17 1.2 T 4 -213.1205115 0.214067E-04 0.138E-02 0.16 1.0 T 5 -213.1205335 -0.219473E-04 0.412E-03 0.17 2.2 T 6 -213.1205354 -0.193627E-05 0.565E-04 0.17 16.0 T 7 -213.1205354 -0.481322E-09 0.468E-04 0.17 19.3 T 8 -213.1205354 -0.896537E-08 0.192E-04 0.17 47.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -210.2976233 Eh change -0.1970386E-04 Eh gradient norm : 0.0017212 Eh/α predicted -0.1285822E-04 ( -34.74%) displ. norm : 0.2742646 α lambda -0.4567110E-04 maximum displ.: 0.1265239 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -213.1190436 -0.213119E+03 0.378E-02 0.17 0.0 T 2 -213.1190293 0.142741E-04 0.510E-02 0.17 1.0 T 3 -213.1190372 -0.796712E-05 0.197E-02 0.18 1.0 T 4 -213.1189083 0.128987E-03 0.356E-02 0.16 1.0 T 5 -213.1190227 -0.114401E-03 0.151E-02 0.18 1.0 T 6 -213.1190500 -0.273372E-04 0.166E-03 0.17 5.4 T 7 -213.1190500 -0.842022E-09 0.135E-03 0.17 6.7 T 8 -213.1190501 -0.706630E-07 0.457E-04 0.17 19.8 T 9 -213.1190500 0.430987E-07 0.525E-04 0.17 17.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -210.2976665 Eh change -0.4324400E-04 Eh gradient norm : 0.0026045 Eh/α predicted -0.2360331E-04 ( -45.42%) displ. norm : 0.1259470 α lambda -0.2613129E-04 maximum displ.: 0.0597712 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -213.1192366 -0.213119E+03 0.141E-02 0.17 0.0 T 2 -213.1192350 0.156071E-05 0.139E-02 0.17 1.0 T 3 -213.1192343 0.760300E-06 0.811E-03 0.17 1.1 T 4 -213.1192059 0.283675E-04 0.170E-02 0.18 1.0 T 5 -213.1192374 -0.315214E-04 0.297E-03 0.17 3.0 T 6 -213.1192375 -0.295810E-07 0.564E-04 0.17 16.1 T 7 -213.1192375 0.500063E-08 0.560E-04 0.17 16.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.080 sec * total energy : -210.2976881 Eh change -0.2157218E-04 Eh gradient norm : 0.0019907 Eh/α predicted -0.1327424E-04 ( -38.47%) displ. norm : 0.3641353 α lambda -0.4216306E-04 maximum displ.: 0.1726251 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -213.1196010 -0.213120E+03 0.410E-02 0.18 0.0 T 2 -213.1194858 0.115196E-03 0.575E-02 0.16 1.0 T 3 -213.1195169 -0.310924E-04 0.352E-02 0.19 1.0 T 4 -213.1195125 0.433631E-05 0.335E-02 0.16 1.0 T 5 -213.1196075 -0.950176E-04 0.892E-03 0.18 1.0 T 6 -213.1196143 -0.672674E-05 0.175E-03 0.17 5.2 T 7 -213.1196141 0.166051E-06 0.180E-03 0.17 5.0 T 8 -213.1196145 -0.392436E-06 0.392E-04 0.17 23.1 T 9 -213.1196145 0.114275E-08 0.289E-04 0.17 31.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.080 sec * total energy : -210.2977237 Eh change -0.3561274E-04 Eh gradient norm : 0.0020822 Eh/α predicted -0.2232591E-04 ( -37.31%) displ. norm : 0.1193123 α lambda -0.1779019E-04 maximum displ.: 0.0567346 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -213.1199439 -0.213120E+03 0.126E-02 0.17 0.0 T 2 -213.1199417 0.222776E-05 0.165E-02 0.17 1.0 T 3 -213.1199429 -0.124759E-05 0.736E-03 0.17 1.2 T 4 -213.1199232 0.197934E-04 0.134E-02 0.16 1.0 T 5 -213.1199432 -0.200023E-04 0.430E-03 0.17 2.1 T 6 -213.1199446 -0.140082E-05 0.603E-04 0.17 15.0 T 7 -213.1199446 -0.267303E-07 0.371E-04 0.17 24.4 T 8 -213.1199446 -0.360907E-08 0.122E-04 0.17 73.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -210.2977386 Eh change -0.1495228E-04 Eh gradient norm : 0.0015229 Eh/α predicted -0.9026163E-05 ( -39.63%) displ. norm : 0.3620768 α lambda -0.3960963E-04 maximum displ.: 0.1726432 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -213.1207272 -0.213121E+03 0.389E-02 0.17 0.0 T 2 -213.1206881 0.391313E-04 0.525E-02 0.16 1.0 T 3 -213.1206952 -0.712887E-05 0.269E-02 0.18 1.0 T 4 -213.1204327 0.262539E-03 0.481E-02 0.15 1.0 T 5 -213.1207180 -0.285332E-03 0.121E-02 0.18 1.0 T 6 -213.1207325 -0.144965E-04 0.277E-03 0.17 3.3 T 7 -213.1207332 -0.732363E-06 0.149E-03 0.17 6.1 T 8 -213.1207333 -0.556004E-07 0.435E-04 0.17 20.8 T 9 -213.1207332 0.365214E-07 0.467E-04 0.17 19.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2977747 Eh change -0.3608224E-04 Eh gradient norm : 0.0019845 Eh/α predicted -0.2096203E-04 ( -41.90%) displ. norm : 0.1793151 α lambda -0.1514683E-04 maximum displ.: 0.0858786 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.3870103 α energy gain -0.1591680E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9954641730327400E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010091 0.010119 0.010183 0.010226 0.010292 0.010307 0.010407 0.010414 0.010554 0.010657 Highest eigenvalues 2.211772 2.215300 2.277521 2.347610 2.348171 2.349319 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -213.1204096 -0.213120E+03 0.185E-02 0.17 0.0 T 2 -213.1203826 0.270220E-04 0.262E-02 0.16 1.0 T 3 -213.1203907 -0.813500E-05 0.166E-02 0.18 1.0 T 4 -213.1203817 0.903311E-05 0.165E-02 0.16 1.0 T 5 -213.1204106 -0.288996E-04 0.538E-03 0.17 1.7 T 6 -213.1204124 -0.176956E-05 0.113E-03 0.17 8.0 T 7 -213.1204124 -0.128244E-07 0.442E-04 0.17 20.5 T 8 -213.1204124 0.292550E-08 0.214E-04 0.17 42.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -210.2977931 Eh change -0.1839917E-04 Eh gradient norm : 0.0017290 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0337847 α lambda -0.9729208E-05 maximum displ.: 0.0129587 α in ANC's #9, #3, #27, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -213.1201190 -0.213120E+03 0.193E-02 0.17 0.0 T 2 -213.1200712 0.478425E-04 0.398E-02 0.18 1.0 T 3 -213.1201060 -0.348707E-04 0.142E-02 0.17 1.0 T 4 -213.1201206 -0.146114E-04 0.627E-03 0.17 1.4 T 5 -213.1201227 -0.204043E-05 0.407E-03 0.17 2.2 T 6 -213.1201238 -0.108934E-05 0.868E-04 0.17 10.4 T 7 -213.1201238 -0.142189E-07 0.442E-04 0.17 20.5 T 8 -213.1201238 -0.347040E-08 0.193E-04 0.17 46.8 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978037 Eh change -0.1056075E-04 Eh gradient norm : 0.0009333 Eh/α predicted -0.5366114E-05 ( -49.19%) displ. norm : 0.1194122 α lambda -0.2792816E-04 maximum displ.: 0.0435625 α in ANC's #9, #3, #13, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -213.1193088 -0.213119E+03 0.365E-02 0.16 0.0 T 2 -213.1188984 0.410393E-03 0.852E-02 0.21 1.0 T 3 -213.1193311 -0.432692E-03 0.197E-02 0.16 1.0 T 4 -213.1193402 -0.911047E-05 0.155E-02 0.18 1.0 T 5 -213.1193457 -0.546531E-05 0.791E-03 0.17 1.1 T 6 -213.1193506 -0.491211E-05 0.204E-03 0.17 4.4 T 7 -213.1193507 -0.102604E-06 0.209E-03 0.17 4.3 T 8 -213.1193515 -0.814159E-06 0.390E-04 0.17 23.2 T 9 -213.1193515 0.479059E-08 0.359E-04 0.17 25.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -210.2977936 Eh change 0.1008560E-04 Eh gradient norm : 0.0044221 Eh/α predicted -0.1405297E-04 (-239.34%) displ. norm : 0.0173582 α lambda -0.3721139E-04 maximum displ.: 0.0061963 α in ANC's #70, #63, #55, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -213.1197165 -0.213120E+03 0.905E-03 0.17 0.0 T 2 -213.1197064 0.101221E-04 0.161E-02 0.17 1.0 T 3 -213.1197134 -0.700287E-05 0.757E-03 0.17 1.2 T 4 -213.1197156 -0.223873E-05 0.479E-03 0.17 1.9 T 5 -213.1197172 -0.155206E-05 0.390E-03 0.17 2.3 T 6 -213.1197179 -0.748953E-06 0.547E-04 0.17 16.5 T 7 -213.1197180 -0.317789E-07 0.233E-04 0.17 38.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978198 Eh change -0.2624238E-04 Eh gradient norm : 0.0022994 Eh/α predicted -0.1861233E-04 ( -29.08%) displ. norm : 0.0326655 α lambda -0.1785886E-04 maximum displ.: 0.0131295 α in ANC's #3, #1, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -213.1200692 -0.213120E+03 0.709E-03 0.17 0.0 T 2 -213.1200674 0.170754E-05 0.855E-03 0.17 1.1 T 3 -213.1200697 -0.223310E-05 0.364E-03 0.17 2.5 T 4 -213.1200694 0.275810E-06 0.398E-03 0.17 2.3 T 5 -213.1200683 0.114919E-05 0.410E-03 0.17 2.2 T 6 -213.1200699 -0.165669E-05 0.716E-04 0.17 12.6 T 7 -213.1200699 -0.280587E-07 0.191E-04 0.17 47.4 T 8 -213.1200699 0.197531E-09 0.131E-04 0.17 69.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.082 sec * total energy : -210.2978313 Eh change -0.1147693E-04 Eh gradient norm : 0.0009610 Eh/α predicted -0.8939160E-05 ( -22.11%) displ. norm : 0.0765529 α lambda -0.8866283E-05 maximum displ.: 0.0319070 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -213.1202239 -0.213120E+03 0.126E-02 0.17 0.0 T 2 -213.1201946 0.292648E-04 0.240E-02 0.18 1.0 T 3 -213.1202175 -0.228398E-04 0.103E-02 0.17 1.0 T 4 -213.1202214 -0.395557E-05 0.791E-03 0.17 1.1 T 5 -213.1202263 -0.486974E-05 0.197E-03 0.17 4.6 T 6 -213.1202265 -0.234073E-06 0.784E-04 0.17 11.5 T 7 -213.1202266 -0.468851E-07 0.327E-04 0.17 27.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978413 Eh change -0.9977356E-05 Eh gradient norm : 0.0011776 Eh/α predicted -0.4445973E-05 ( -55.44%) displ. norm : 0.1681617 α lambda -0.1613749E-04 maximum displ.: 0.0693792 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -213.1200395 -0.213120E+03 0.284E-02 0.17 0.0 T 2 -213.1199361 0.103335E-03 0.532E-02 0.19 1.0 T 3 -213.1200126 -0.765086E-04 0.208E-02 0.16 1.0 T 4 -213.1200188 -0.619264E-05 0.180E-02 0.18 1.0 T 5 -213.1200489 -0.301206E-04 0.266E-03 0.17 3.4 T 6 -213.1200493 -0.373469E-06 0.188E-03 0.17 4.8 T 7 -213.1200499 -0.584090E-06 0.721E-04 0.17 12.6 T 8 -213.1200500 -0.709045E-07 0.409E-04 0.17 22.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978590 Eh change -0.1772277E-04 Eh gradient norm : 0.0013392 Eh/α predicted -0.8170497E-05 ( -53.90%) displ. norm : 0.2062572 α lambda -0.1559100E-04 maximum displ.: 0.0870573 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -213.1196192 -0.213120E+03 0.368E-02 0.16 0.0 T 2 -213.1192790 0.340181E-03 0.796E-02 0.21 1.0 T 3 -213.1196239 -0.344841E-03 0.215E-02 0.16 1.0 T 4 -213.1196195 0.441760E-05 0.211E-02 0.18 1.0 T 5 -213.1196497 -0.302926E-04 0.553E-03 0.17 1.6 T 6 -213.1196534 -0.368080E-05 0.273E-03 0.17 3.3 T 7 -213.1196548 -0.137303E-05 0.108E-03 0.17 8.4 T 8 -213.1196550 -0.165304E-06 0.592E-04 0.17 15.3 T 9 -213.1196550 -0.249144E-07 0.308E-04 0.17 29.4 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978709 Eh change -0.1185037E-04 Eh gradient norm : 0.0013301 Eh/α predicted -0.7943424E-05 ( -32.97%) displ. norm : 0.1261603 α lambda -0.1018353E-04 maximum displ.: 0.0561155 α in ANC's #3, #1, #11, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -213.1197819 -0.213120E+03 0.152E-02 0.17 0.0 T 2 -213.1197778 0.417128E-05 0.175E-02 0.17 1.0 T 3 -213.1197761 0.164050E-05 0.908E-03 0.17 1.0 T 4 -213.1197327 0.433925E-04 0.213E-02 0.16 1.0 T 5 -213.1197827 -0.500058E-04 0.155E-03 0.17 5.8 T 6 -213.1197827 -0.716747E-08 0.682E-04 0.17 13.3 T 7 -213.1197828 -0.455437E-07 0.255E-04 0.17 35.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978806 Eh change -0.9709078E-05 Eh gradient norm : 0.0007581 Eh/α predicted -0.5128381E-05 ( -47.18%) displ. norm : 0.1043142 α lambda -0.7576650E-05 maximum displ.: 0.0480128 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -213.1200127 -0.213120E+03 0.122E-02 0.17 0.0 T 2 -213.1199983 0.144089E-04 0.171E-02 0.18 1.0 T 3 -213.1200011 -0.282655E-05 0.119E-02 0.17 1.0 T 4 -213.1200059 -0.476030E-05 0.954E-03 0.17 1.0 T 5 -213.1200137 -0.786587E-05 0.190E-03 0.17 4.8 T 6 -213.1200138 -0.113433E-06 0.571E-04 0.17 15.9 T 7 -213.1200139 -0.340466E-07 0.306E-04 0.17 29.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2978903 Eh change -0.9720873E-05 Eh gradient norm : 0.0009057 Eh/α predicted -0.3806843E-05 ( -60.84%) displ. norm : 0.2371342 α lambda -0.1871925E-04 maximum displ.: 0.1091955 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -213.1199763 -0.213120E+03 0.260E-02 0.17 0.0 T 2 -213.1199486 0.276361E-04 0.273E-02 0.18 1.0 T 3 -213.1199026 0.459940E-04 0.287E-02 0.16 1.0 T 4 -213.1199271 -0.244973E-04 0.250E-02 0.18 1.0 T 5 -213.1199785 -0.513682E-04 0.368E-03 0.17 2.5 T 6 -213.1199787 -0.166917E-06 0.102E-03 0.17 8.9 T 7 -213.1199787 -0.170762E-07 0.733E-04 0.17 12.3 T 8 -213.1199787 -0.315470E-07 0.327E-04 0.17 27.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -210.2979108 Eh change -0.2055476E-04 Eh gradient norm : 0.0011787 Eh/α predicted -0.9598205E-05 ( -53.30%) displ. norm : 0.2422590 α lambda -0.1418954E-04 maximum displ.: 0.1146077 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -213.1196892 -0.213120E+03 0.240E-02 0.17 0.0 T 2 -213.1196854 0.377156E-05 0.154E-02 0.17 1.0 T 3 -213.1194771 0.208319E-03 0.349E-02 0.15 1.0 T 4 -213.1196708 -0.193677E-03 0.221E-02 0.18 1.0 T 5 -213.1196886 -0.178384E-04 0.265E-03 0.17 3.4 T 6 -213.1196898 -0.117923E-05 0.795E-04 0.17 11.4 T 7 -213.1196899 -0.433348E-07 0.350E-04 0.17 25.9 T 8 -213.1196898 0.238822E-07 0.438E-04 0.17 20.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -210.2979256 Eh change -0.1471952E-04 Eh gradient norm : 0.0013604 Eh/α predicted -0.7283038E-05 ( -50.52%) displ. norm : 0.1639544 α lambda -0.1135579E-04 maximum displ.: 0.0798072 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -213.1200227 -0.213120E+03 0.179E-02 0.17 0.0 T 2 -213.1200203 0.243678E-05 0.186E-02 0.17 1.0 T 3 -213.1200178 0.249776E-05 0.131E-02 0.17 1.0 T 4 -213.1199506 0.672338E-04 0.222E-02 0.16 1.0 T 5 -213.1200225 -0.719531E-04 0.238E-03 0.17 3.8 T 6 -213.1200234 -0.855648E-06 0.518E-04 0.17 17.5 T 7 -213.1200234 0.369363E-08 0.415E-04 0.17 21.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2979393 Eh change -0.1368899E-04 Eh gradient norm : 0.0009539 Eh/α predicted -0.5746588E-05 ( -58.02%) displ. norm : 0.2346274 α lambda -0.1787012E-04 maximum displ.: 0.1169547 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -213.1200558 -0.213120E+03 0.375E-02 0.18 0.0 T 2 -213.1196236 0.432211E-03 0.849E-02 0.14 1.0 T 3 -213.1199559 -0.332317E-03 0.338E-02 0.19 1.0 T 4 -213.1200613 -0.105443E-03 0.156E-02 0.17 1.0 T 5 -213.1200759 -0.145748E-04 0.419E-03 0.17 2.2 T 6 -213.1200766 -0.707995E-06 0.149E-03 0.17 6.1 T 7 -213.1200767 -0.631049E-07 0.107E-03 0.17 8.4 T 8 -213.1200767 -0.302344E-07 0.489E-04 0.17 18.5 T 9 -213.1200767 0.443865E-08 0.354E-04 0.17 25.6 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -210.2979603 Eh change -0.2102212E-04 Eh gradient norm : 0.0007634 Eh/α predicted -0.9157173E-05 ( -56.44%) displ. norm : 0.2760466 α lambda -0.1883070E-04 maximum displ.: 0.1440745 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -213.1196346 -0.213120E+03 0.325E-02 0.18 0.0 T 2 -213.1194590 0.175624E-03 0.600E-02 0.15 1.0 T 3 -213.1195737 -0.114770E-03 0.277E-02 0.19 1.0 T 4 -213.1195832 -0.944968E-05 0.238E-02 0.16 1.0 T 5 -213.1196412 -0.580042E-04 0.579E-03 0.17 1.6 T 6 -213.1196450 -0.386511E-05 0.121E-03 0.17 7.5 T 7 -213.1196450 0.621638E-07 0.108E-03 0.17 8.4 T 8 -213.1196451 -0.139937E-06 0.362E-04 0.17 25.0 T 9 -213.1196451 -0.424646E-08 0.235E-04 0.17 38.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -210.2979808 Eh change -0.2051038E-04 Eh gradient norm : 0.0014497 Eh/α predicted -0.9735058E-05 ( -52.54%) displ. norm : 0.2298696 α lambda -0.1455924E-04 maximum displ.: 0.1258630 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -213.1199461 -0.213120E+03 0.268E-02 0.18 0.0 T 2 -213.1197891 0.157016E-03 0.529E-02 0.15 1.0 T 3 -213.1199031 -0.114050E-03 0.237E-02 0.18 1.0 T 4 -213.1199362 -0.331292E-04 0.157E-02 0.17 1.0 T 5 -213.1199546 -0.183504E-04 0.344E-03 0.17 2.6 T 6 -213.1199550 -0.421563E-06 0.852E-04 0.17 10.6 T 7 -213.1199550 0.399581E-09 0.685E-04 0.17 13.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -210.2979973 Eh change -0.1646677E-04 Eh gradient norm : 0.0011664 Eh/α predicted -0.7453704E-05 ( -54.73%) displ. norm : 0.2159314 α lambda -0.1375279E-04 maximum displ.: 0.1236300 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -213.1199258 -0.213120E+03 0.173E-02 0.17 0.0 T 2 -213.1199258 0.365251E-07 0.142E-02 0.17 1.0 T 3 -213.1199257 0.264560E-07 0.118E-02 0.17 1.0 T 4 -213.1199227 0.307409E-05 0.623E-03 0.17 1.5 T 5 -213.1199257 -0.304637E-05 0.242E-03 0.17 3.7 T 6 -213.1199263 -0.632672E-06 0.615E-04 0.17 14.7 T 7 -213.1199264 -0.131938E-07 0.335E-04 0.17 27.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980137 Eh change -0.1648706E-04 Eh gradient norm : 0.0010359 Eh/α predicted -0.7022461E-05 ( -57.41%) displ. norm : 0.2043776 α lambda -0.1595988E-04 maximum displ.: 0.1218658 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -213.1207635 -0.213121E+03 0.194E-02 0.17 0.0 T 2 -213.1207432 0.202791E-04 0.278E-02 0.18 1.0 T 3 -213.1207491 -0.585470E-05 0.150E-02 0.17 1.0 T 4 -213.1207374 0.116736E-04 0.175E-02 0.18 1.0 T 5 -213.1207661 -0.286782E-04 0.308E-03 0.17 2.9 T 6 -213.1207663 -0.171665E-06 0.119E-03 0.17 7.6 T 7 -213.1207663 -0.297697E-07 0.450E-04 0.17 20.1 T 8 -213.1207663 -0.296401E-08 0.241E-04 0.17 37.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980301 Eh change -0.1631282E-04 Eh gradient norm : 0.0009992 Eh/α predicted -0.8129783E-05 ( -50.16%) displ. norm : 0.2482640 α lambda -0.1446148E-04 maximum displ.: 0.1444695 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -213.1198822 -0.213120E+03 0.221E-02 0.17 0.0 T 2 -213.1197899 0.922709E-04 0.368E-02 0.19 1.0 T 3 -213.1198600 -0.701004E-04 0.197E-02 0.16 1.0 T 4 -213.1198788 -0.187118E-04 0.151E-02 0.18 1.0 T 5 -213.1198908 -0.120833E-04 0.485E-03 0.17 1.9 T 6 -213.1198911 -0.279144E-06 0.106E-03 0.17 8.5 T 7 -213.1198911 -0.242391E-07 0.490E-04 0.17 18.5 T 8 -213.1198911 -0.356471E-08 0.263E-04 0.17 34.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980418 Eh change -0.1171306E-04 Eh gradient norm : 0.0017950 Eh/α predicted -0.7432031E-05 ( -36.55%) displ. norm : 0.1218272 α lambda -0.1018566E-04 maximum displ.: 0.0741491 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -213.1199947 -0.213120E+03 0.102E-02 0.17 0.0 T 2 -213.1199589 0.357859E-04 0.181E-02 0.18 1.0 T 3 -213.1199910 -0.320935E-04 0.970E-03 0.17 1.0 T 4 -213.1199963 -0.530012E-05 0.575E-03 0.17 1.6 T 5 -213.1199969 -0.600874E-06 0.352E-03 0.17 2.6 T 6 -213.1199977 -0.808088E-06 0.456E-04 0.17 19.9 T 7 -213.1199977 -0.306014E-08 0.219E-04 0.17 41.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980526 Eh change -0.1088476E-04 Eh gradient norm : 0.0009874 Eh/α predicted -0.5130388E-05 ( -52.87%) displ. norm : 0.1459735 α lambda -0.9186571E-05 maximum displ.: 0.0875395 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -213.1202368 -0.213120E+03 0.116E-02 0.17 0.0 T 2 -213.1202115 0.253228E-04 0.156E-02 0.18 1.0 T 3 -213.1202186 -0.711099E-05 0.144E-02 0.16 1.0 T 4 -213.1202382 -0.196041E-04 0.703E-03 0.17 1.3 T 5 -213.1202379 0.351961E-06 0.238E-03 0.17 3.8 T 6 -213.1202389 -0.100718E-05 0.453E-04 0.17 20.0 T 7 -213.1202389 -0.127548E-07 0.238E-04 0.17 38.0 T 8 -213.1202389 0.332264E-08 0.190E-04 0.17 47.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980624 Eh change -0.9790376E-05 Eh gradient norm : 0.0005491 Eh/α predicted -0.4640121E-05 ( -52.61%) displ. norm : 0.1668825 α lambda -0.6756734E-05 maximum displ.: 0.0981862 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -213.1200912 -0.213120E+03 0.130E-02 0.17 0.0 T 2 -213.1200837 0.747208E-05 0.104E-02 0.18 1.0 T 3 -213.1200148 0.689224E-04 0.219E-02 0.16 1.0 T 4 -213.1200913 -0.765584E-04 0.104E-02 0.17 1.0 T 5 -213.1200917 -0.385585E-06 0.106E-03 0.17 8.5 T 6 -213.1200919 -0.164120E-06 0.415E-04 0.17 21.8 T 7 -213.1200919 0.639119E-08 0.304E-04 0.17 29.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980702 Eh change -0.7804037E-05 Eh gradient norm : 0.0005528 Eh/α predicted -0.3425078E-05 ( -56.11%) displ. norm : 0.1825908 α lambda -0.6012089E-05 maximum displ.: 0.1072877 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -213.1199662 -0.213120E+03 0.135E-02 0.17 0.0 T 2 -213.1199640 0.224806E-05 0.945E-03 0.17 1.0 T 3 -213.1199216 0.423555E-04 0.176E-02 0.16 1.0 T 4 -213.1199560 -0.343801E-04 0.146E-02 0.18 1.0 T 5 -213.1199666 -0.106047E-04 0.155E-03 0.17 5.8 T 6 -213.1199667 -0.360966E-07 0.491E-04 0.17 18.4 T 7 -213.1199667 -0.872387E-08 0.282E-04 0.17 32.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980775 Eh change -0.7232015E-05 Eh gradient norm : 0.0006159 Eh/α predicted -0.3054603E-05 ( -57.76%) displ. norm : 0.2099637 α lambda -0.6420837E-05 maximum displ.: 0.1243899 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -213.1199324 -0.213120E+03 0.158E-02 0.17 0.0 T 2 -213.1199210 0.113955E-04 0.166E-02 0.18 1.0 T 3 -213.1199054 0.156733E-04 0.178E-02 0.16 1.0 T 4 -213.1199186 -0.132690E-04 0.151E-02 0.18 1.0 T 5 -213.1199334 -0.147998E-04 0.321E-03 0.17 2.8 T 6 -213.1199336 -0.145363E-06 0.588E-04 0.17 15.4 T 7 -213.1199336 -0.522635E-08 0.394E-04 0.17 23.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980855 Eh change -0.7987111E-05 Eh gradient norm : 0.0007007 Eh/α predicted -0.3276805E-05 ( -58.97%) displ. norm : 0.2556019 α lambda -0.7486371E-05 maximum displ.: 0.1528480 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -213.1199761 -0.213120E+03 0.183E-02 0.17 0.0 T 2 -213.1199723 0.383859E-05 0.171E-02 0.17 1.0 T 3 -213.1199655 0.681704E-05 0.150E-02 0.17 1.0 T 4 -213.1199382 0.272996E-04 0.203E-02 0.18 1.0 T 5 -213.1199762 -0.380303E-04 0.473E-03 0.17 1.9 T 6 -213.1199771 -0.867184E-06 0.716E-04 0.17 12.6 T 7 -213.1199771 -0.432868E-08 0.445E-04 0.17 20.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -210.2980939 Eh change -0.8412902E-05 Eh gradient norm : 0.0006171 Eh/α predicted -0.3854042E-05 ( -54.19%) displ. norm : 0.1829093 α lambda -0.5460337E-05 maximum displ.: 0.1102147 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -213.1200858 -0.213120E+03 0.174E-02 0.17 0.0 T 2 -213.1200694 0.164300E-04 0.270E-02 0.18 1.0 T 3 -213.1200743 -0.495727E-05 0.130E-02 0.17 1.0 T 4 -213.1200747 -0.340824E-06 0.118E-02 0.18 1.0 T 5 -213.1200869 -0.121933E-04 0.414E-03 0.17 2.2 T 6 -213.1200876 -0.731893E-06 0.725E-04 0.17 12.5 T 7 -213.1200876 -0.244415E-07 0.451E-04 0.17 20.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -210.2981004 Eh change -0.6491583E-05 Eh gradient norm : 0.0004500 Eh/α predicted -0.2775786E-05 ( -57.24%) displ. norm : 0.2068194 α lambda -0.5759437E-05 maximum displ.: 0.1243898 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.3581255 α energy gain -0.3256523E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9887613612095316E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010007 0.010075 0.010100 0.010177 0.010219 0.010282 0.010293 0.010408 0.010414 0.010526 0.010654 Highest eigenvalues 2.211653 2.215685 2.277724 2.347438 2.347675 2.351834 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -213.1200530 -0.213120E+03 0.177E-02 0.17 0.0 T 2 -213.1200309 0.221132E-04 0.258E-02 0.18 1.0 T 3 -213.1200346 -0.366055E-05 0.155E-02 0.16 1.0 T 4 -213.1200432 -0.864772E-05 0.119E-02 0.18 1.0 T 5 -213.1200545 -0.112722E-04 0.422E-03 0.17 2.1 T 6 -213.1200551 -0.553529E-06 0.490E-04 0.17 18.5 T 7 -213.1200551 -0.120685E-07 0.406E-04 0.17 22.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -210.2981071 Eh change -0.6766746E-05 Eh gradient norm : 0.0004705 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0146809 α lambda -0.1900381E-06 maximum displ.: 0.0060538 α in ANC's #20, #23, #6, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -213.1200259 -0.213120E+03 0.270E-03 0.17 0.0 T 2 -213.1200249 0.108452E-05 0.343E-03 0.17 2.6 T 3 -213.1200247 0.106952E-06 0.339E-03 0.17 2.7 T 4 -213.1200260 -0.124200E-05 0.178E-03 0.17 5.1 T 5 -213.1200260 -0.336625E-07 0.330E-04 0.17 27.4 T 6 -213.1200260 -0.256983E-08 0.145E-04 0.17 62.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -210.2981091 Eh change -0.1946512E-05 Eh gradient norm : 0.0003064 Eh/α predicted -0.8172472E-06 ( -58.01%) displ. norm : 0.0657594 α lambda -0.5233479E-05 maximum displ.: 0.0270454 α in ANC's #20, #6, #23, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0414655 Eh -26.0200 kcal/mol total RMSD : 1.2599088 a0 0.6667 Å total power (kW/mol): -1.1581672 (step) -3.7467 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 29.057 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.787 sec ( 2.707%) ANC generation ... 0 min, 0.077 sec ( 0.266%) coordinate transformation ... 0 min, 0.016 sec ( 0.055%) single point calculation ... 0 min, 27.856 sec ( 95.866%) optimization log ... 0 min, 0.160 sec ( 0.549%) hessian update ... 0 min, 0.011 sec ( 0.039%) rational function ... 0 min, 0.058 sec ( 0.198%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.20189114687246 4.13139779833030 5.81787500815031 Mo -3.13057032478854 2.94157479336003 4.19423402088353 N -3.64774914076322 1.31257488675930 5.39111952758731 C -2.54319509569794 0.59930993780612 5.97887075173031 C -1.46265280399548 1.60518155061990 6.38584084878192 N -1.23390055743860 2.66683727741332 5.38458023726875 C -0.90736034685829 3.92675631483992 6.08198443377106 C -2.17675031363427 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-2.39135303894910 -4.49476166802410 5.94861702682477 O -3.35126357954062 -3.75564297010935 5.86579639926941 N -1.60723913137796 -4.85727248897511 4.89093478117203 C -1.74105285861232 -4.55892616048702 3.53378595900541 C -0.73862196692135 -5.01355482954543 2.67260383145799 C -0.82911582962892 -4.78869158489041 1.31457007807024 C -1.91448585343329 -4.09369480925587 0.81289087341298 F -1.99412544995564 -3.93793799474128 -0.53151037903410 C -2.92241765877594 -3.60849969859193 1.64169490279763 C -4.13706841362360 -2.91091326663257 1.12700291125108 O -5.23925224723003 -3.19670879476280 1.54604282718186 C -3.92076178982051 -1.79243907979457 0.12856453776525 C -3.90295796511240 -0.52623704595739 0.94966407163054 C -5.05237435584171 0.27482846157990 1.04429666437275 C -5.03402494933943 1.39421899146070 1.85026129914365 N -3.96364223180506 1.75923253253463 2.54090075592545 C -2.83171300598315 0.99600913291651 2.45534109442140 C -2.77639096315379 -0.16299158457051 1.65298077322397 C -2.82550279588641 -3.86447109016278 3.00849834220863 C -6.74256928251020 -5.56355992380624 13.55095184831766 C -6.51735068917835 -6.10434280174535 12.15881619765169 O -6.14504999075472 -7.23611688095842 11.93217420104610 N -6.77519189403011 -5.17140684095621 11.19012094384412 C -6.68686111046892 -5.29256803185543 9.80402783831784 C -6.33959204148908 -6.48458548982865 9.16618038669487 C -6.28351846858312 -6.53406791100689 7.78546369819071 C -6.54383105557798 -5.40283897080262 7.03687670555587 F -6.50803706638928 -5.52105320951335 5.68853412883735 C -6.87807819122198 -4.18870416309170 7.63985484843588 C -7.13442693675469 -2.92415450529954 6.91490979257791 O -7.83190801487587 -2.05504283451817 7.42476900348534 C -6.45290846651438 -2.74720057024993 5.58478010055058 C -6.23083476691045 -1.29358754257931 5.26941385274558 C -7.25156101515390 -0.50743746091740 4.73272026902616 C -6.96965158402114 0.82524193658732 4.49612037373111 N -5.80524208183567 1.39298391276617 4.72162468585067 C -4.79736309386060 0.65426006491357 5.23218494944099 C -5.01222396265628 -0.71647123923330 5.53807877560936 C -6.96042169803569 -4.16811762527957 9.03275871404528 H -10.46533958242764 -0.39382757953106 5.23452710573310 H -10.37863087827091 -1.15871492674678 6.82756830331858 H -11.77426020721155 -0.13970163009820 6.38600751211859 H -8.40920475145101 -0.24999970162645 7.18243615365559 H -6.47287803783603 -0.02452794612813 8.23884313389856 H -4.82069274590205 1.42230614287630 9.40265129683631 H -7.36705959278033 7.01703520209590 7.54203903374123 H -8.58349101119684 5.81349641623940 7.08822093507239 H -8.13376998497637 4.99335497623496 4.87455805956770 H -6.58210063522822 3.82616182173975 3.34267080709629 H -4.86272950616918 5.58602789655007 7.58597351507996 H -8.95398742450650 3.37342250780597 7.54218358058434 H -2.55876745904080 -4.75438181715804 8.05943874227868 H -1.99867662347730 -6.19213013101957 7.19288737422526 H -0.89453289131466 -4.83345985774490 7.45152440576487 H -0.81924964434801 -5.45671214470772 5.10632595386580 H 0.10641327163695 -5.55836247008807 3.06592501309218 H -0.07569059363292 -5.15319176591372 0.63467109909894 H -2.98595883326183 -1.90564186373802 -0.41408667638672 H -4.75985721415120 -1.77141808991451 -0.56723856484388 H -5.94564095968423 0.00988757432976 0.50220346946620 H -5.91029727771171 2.02266506424926 1.93981659067429 H -1.87241238895604 -0.75265954671907 1.61825319634007 H -3.61306895103251 -3.51168753783787 3.65353073750251 H -7.77402442512144 -5.23687467332169 13.66473920587680 H -6.53248799112616 -6.34458431780943 14.27587413369838 H -6.08444722305253 -4.71708240947532 13.73563052912518 H -7.07345768001163 -4.25842682191300 11.51122686241774 H -6.12477160240122 -7.36234160317121 9.75189220715434 H -6.03849931907109 -7.45312062297532 7.27695188426169 H -7.08515329638779 -3.20836246201277 4.81894411560844 H -5.49973879958218 -3.27705526393219 5.59759913647965 H -8.21439579947321 -0.93221974895089 4.49271919708102 H -7.73486742301569 1.48060127083733 4.08979272080593 H -4.22083709776236 -1.33506021068949 5.93269054008691 H -7.23573770324249 -3.23345707597826 9.50093478716852 N -2.57100692503075 4.22344622149824 3.11279532315264 N -2.08309658624431 5.11426340202954 2.44704446561874 H -2.37105544007711 5.20709708675076 1.47363551946789 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0142 N1-C8=1.4284 N1-C41=1.3231 Mo2-N1=2.0142 Mo2-N3=2.0865 Mo2-N6=2.2561 Mo2-N11=2.0560 Mo2-N40=2.1517 Mo2-C41=2.5870 Mo2-N60=2.1967 Mo2-C61=2.6265 Mo2-N120=1.7680 N3-Mo2=2.0865 N3-C4=1.4402 N3-C81=1.3343 C4-N3=1.4402 C4-C5=1.5313 C4-H20=1.1018 C4-H21=1.1031 C5-C4=1.5313 C5-N6=1.4771 C5-H22=1.0911 C5-H23=1.0967 N6-Mo2=2.2561 N6-C5=1.4771 N6-C7=1.4766 N6-C9=1.4734 C7-N6=1.4766 C7-C8=1.5383 C7-H14=1.0927 C7-H15=1.0970 C8-N1=1.4284 C8-C7=1.5383 C8-H12=1.1001 C8-H13=1.1028 C9-N6=1.4734 C9-C10=1.5342 C9-H18=1.0973 C9-H19=1.0928 C10-C9=1.5342 C10-N11=1.4294 C10-H16=1.1015 C10-H17=1.1000 N11-Mo2=2.0560 N11-C10=1.4294 N11-C61=1.3160 H12-C8=1.1001 H13-C8=1.1028 H14-C7=1.0927 H15-C7=1.0970 H16-C10=1.1015 H17-C10=1.1000 H18-C9=1.0973 H19-C9=1.0928 H20-C4=1.1018 H21-C4=1.1031 H22-C5=1.0911 H23-C5=1.0967 C24-C25=1.5123 C24-H84=1.0887 C24-H85=1.0862 C24-H86=1.0867 C25-C24=1.5123 C25-O26=1.2179 C25-N27=1.3592 O26-C25=1.2179 N27-C25=1.3592 N27-C28=1.3899 N27-H87=1.0179 C28-N27=1.3899 C28-C29=1.3964 C28-C43=1.3923 C29-C28=1.3964 C29-C30=1.3787 C29-H88=1.0790 C30-C29=1.3787 C30-C31=1.3822 C30-H89=1.0784 C31-C30=1.3822 C31-F32=1.3576 C31-C33=1.3896 F32-C31=1.3576 C33-C31=1.3896 C33-C34=1.4947 C33-C43=1.3896 C34-C33=1.4947 C34-O35=1.2100 C34-C36=1.5148 O35-C34=1.2100 C36-C34=1.5148 C36-C37=1.5034 C36-H90=1.0931 C36-H91=1.0925 C37-C36=1.5034 C37-C38=1.4002 C37-C42=1.3820 C38-C37=1.4002 C38-C39=1.3813 C38-H92=1.0784 C39-C38=1.3813 C39-N40=1.3244 C39-H93=1.0818 N40-Mo2=2.1517 N40-C39=1.3244 N40-C41=1.3641 C41-N1=1.3231 C41-Mo2=2.5870 C41-N40=1.3641 C41-C42=1.4025 C42-C37=1.3820 C42-C41=1.4025 C42-H94=1.0803 C43-C28=1.3923 C43-C33=1.3896 C43-H95=1.0768 C44-C45=1.5105 C44-H96=1.0864 C44-H97=1.0882 C44-H98=1.0878 C45-C44=1.5105 C45-O46=1.2143 C45-N47=1.3656 O46-C45=1.2143 N47-C45=1.3656 N47-C48=1.3960 N47-H99=1.0132 C48-N47=1.3960 C48-C49=1.3976 C48-C63=1.3908 C49-C48=1.3976 C49-C50=1.3795 C49-H100=1.0796 C50-C49=1.3795 C50-C51=1.3830 C50-H101=1.0783 C51-C50=1.3830 C51-F52=1.3557 C51-C53=1.3922 F52-C51=1.3557 C53-C51=1.3922 C53-C54=1.4923 C53-C63=1.3939 C54-C53=1.4923 C54-O55=1.2133 C54-C56=1.5148 O55-C54=1.2133 C56-C54=1.5148 C56-C57=1.5092 C56-H102=1.0868 C56-H103=1.0903 C57-C56=1.5092 C57-C58=1.4042 C57-C62=1.3769 C58-C57=1.4042 C58-C59=1.3795 C58-H104=1.0780 C59-C58=1.3795 C59-N60=1.3251 C59-H105=1.0820 N60-Mo2=2.1967 N60-C59=1.3251 N60-C61=1.3679 C61-Mo2=2.6265 C61-N11=1.3160 C61-N60=1.3679 C61-C62=1.4107 C62-C57=1.3769 C62-C61=1.4107 C62-H106=1.0799 C63-C48=1.3908 C63-C53=1.3939 C63-H107=1.0774 C64-C65=1.5104 C64-H108=1.0879 C64-H109=1.0861 C64-H110=1.0880 C65-C64=1.5104 C65-O66=1.2128 C65-N67=1.3694 O66-C65=1.2128 N67-C65=1.3694 N67-C68=1.3942 N67-H111=1.0127 C68-N67=1.3942 C68-C69=1.3958 C68-C83=1.3907 C69-C68=1.3958 C69-C70=1.3827 C69-H112=1.0769 C70-C69=1.3827 C70-C71=1.3812 C70-H113=1.0786 C71-C70=1.3812 C71-F72=1.3540 C71-C73=1.3962 F72-C71=1.3540 C73-C71=1.3962 C73-C74=1.4800 C73-C83=1.3955 C74-C73=1.4800 C74-O75=1.2255 C74-C76=1.5050 O75-C74=1.2255 C76-C74=1.5050 C76-C77=1.5039 C76-H114=1.0949 C76-H115=1.0906 C77-C76=1.5039 C77-C78=1.3957 C77-C82=1.3749 C78-C77=1.3957 C78-C79=1.3826 C78-H116=1.0794 C79-C78=1.3826 C79-N80=1.3149 C79-H117=1.0863 N80-C79=1.3149 N80-C81=1.3499 C81-N3=1.3343 C81-N80=1.3499 C81-C82=1.4208 C82-C77=1.3749 C82-C81=1.4208 C82-H118=1.0792 C83-C68=1.3907 C83-C73=1.3955 C83-H119=1.0810 H84-C24=1.0887 H85-C24=1.0862 H86-C24=1.0867 H87-N27=1.0179 H88-C29=1.0790 H89-C30=1.0784 H90-C36=1.0931 H91-C36=1.0925 H92-C38=1.0784 H93-C39=1.0818 H94-C42=1.0803 H95-C43=1.0768 H96-C44=1.0864 H97-C44=1.0882 H98-C44=1.0878 H99-N47=1.0132 H100-C49=1.0796 H101-C50=1.0783 H102-C56=1.0868 H103-C56=1.0903 H104-C58=1.0780 H105-C59=1.0820 H106-C62=1.0799 H107-C63=1.0774 H108-C64=1.0879 H109-C64=1.0861 H110-C64=1.0880 H111-N67=1.0127 H112-C69=1.0769 H113-C70=1.0786 H114-C76=1.0949 H115-C76=1.0906 H116-C78=1.0794 H117-C79=1.0863 H118-C82=1.0792 H119-C83=1.0810 N120-Mo2=1.7680 N120-N121=1.2144 N121-N120=1.2144 N121-H122=1.0193 H122-N121=1.0193 C H Rav=1.0876 sigma=0.0080 Rmin=1.0768 Rmax=1.1031 45 C C Rav=1.4305 sigma=0.0577 Rmin=1.3749 Rmax=1.5383 45 N H Rav=1.0158 sigma=0.0029 Rmin=1.0127 Rmax=1.0193 4 N C Rav=1.3819 sigma=0.0526 Rmin=1.3149 Rmax=1.4771 21 N N Rav=1.2144 sigma=0.0000 Rmin=1.2144 Rmax=1.2144 1 O C Rav=1.2156 sigma=0.0050 Rmin=1.2100 Rmax=1.2255 6 F C Rav=1.3558 sigma=0.0015 Rmin=1.3540 Rmax=1.3576 3 Mo C Rav=2.6067 sigma=0.0197 Rmin=2.5870 Rmax=2.6265 2 Mo N Rav=2.0756 sigma=0.1473 Rmin=1.7680 Rmax=2.2561 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.21 C41-N1-Mo2= 99.56 C41-N1-C8=130.22 N3-Mo2-N1= 89.43 N6-Mo2-N1= 71.12 N6-Mo2-N3= 79.09 N11-Mo2-N1=142.14 N11-Mo2-N3= 83.12 N11-Mo2-N6= 71.02 N40-Mo2-N1= 61.96 N40-Mo2-N3= 94.18 N40-Mo2-N6=132.69 N40-Mo2-N11=155.35 C41-Mo2-N1= 30.29 C41-Mo2-N3= 89.95 C41-Mo2-N6=100.94 C41-Mo2-N11=170.21 C41-Mo2-N40= 31.80 N60-Mo2-N1=155.68 N60-Mo2-N3= 85.27 N60-Mo2-N6=130.57 N60-Mo2-N11= 60.66 N60-Mo2-N40= 94.72 N60-Mo2-C41=125.81 C61-Mo2-N1=167.24 C61-Mo2-N3= 80.19 C61-Mo2-N6= 99.41 C61-Mo2-N11= 29.57 C61-Mo2-N40=125.79 C61-Mo2-C41=155.24 C61-Mo2-N60= 31.37 N120-Mo2-N1= 94.36 N120-Mo2-N3=174.48 N120-Mo2-N6= 98.33 N120-Mo2-N11= 91.44 N120-Mo2-N40= 91.14 N120-Mo2-C41= 95.35 N120-Mo2-N60= 92.86 N120-Mo2-C61= 95.51 C4-N3-Mo2=115.51 C81-N3-Mo2=122.03 C81-N3-C4=117.71 C5-C4-N3=108.92 H20-C4-N3=111.35 H20-C4-C5=107.32 H21-C4-N3=110.95 H21-C4-C5=111.61 H21-C4-H20=106.64 N6-C5-C4=113.66 H22-C5-C4=106.66 H22-C5-N6=107.98 H23-C5-C4=110.07 H23-C5-N6=110.00 H23-C5-H22=108.28 C5-N6-Mo2=108.36 C7-N6-Mo2=109.34 C7-N6-C5=109.11 C9-N6-Mo2=109.57 C9-N6-C5=111.02 C9-N6-C7=109.41 C8-C7-N6=109.37 H14-C7-N6=107.37 H14-C7-C8=107.71 H15-C7-N6=110.77 H15-C7-C8=111.94 H15-C7-H14=109.53 C7-C8-N1=102.75 H12-C8-N1=112.03 H12-C8-C7=109.98 H13-C8-N1=112.19 H13-C8-C7=112.49 H13-C8-H12=107.44 C10-C9-N6=109.74 H18-C9-N6=110.83 H18-C9-C10=111.72 H19-C9-N6=107.29 H19-C9-C10=107.83 H19-C9-H18=109.29 N11-C10-C9=102.77 H16-C10-C9=111.69 H16-C10-N11=112.54 H17-C10-C9=110.04 H17-C10-N11=111.96 H17-C10-H16=107.83 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 90.34 N3-Mo2-N1-C41=269.13 N6-Mo2-N1-C8= 11.69 N6-Mo2-N1-C41=190.47 N11-Mo2-N1-C8= 12.35 N11-Mo2-N1-C41=191.14 N40-Mo2-N1-C8=185.39 N40-Mo2-N1-C41= 4.17 C41-Mo2-N1-C8=181.22 N60-Mo2-N1-C8=167.50 N60-Mo2-N1-C41=346.28 C61-Mo2-N1-C8= 54.96 C61-Mo2-N1-C41=233.75 N120-Mo2-N1-C8=274.36 N120-Mo2-N1-C41= 93.14 C4-N3-Mo2-N1=270.31 C4-N3-Mo2-N6=341.19 C4-N3-Mo2-N11= 53.11 C4-N3-Mo2-N40=208.48 C4-N3-Mo2-C41=240.03 C4-N3-Mo2-N60=114.08 C4-N3-Mo2-C61= 82.86 C4-N3-Mo2-N120= 43.72 C81-N3-Mo2-N1=115.30 C81-N3-Mo2-N6=186.17 C81-N3-Mo2-N11=258.09 C81-N3-Mo2-N40= 53.47 C81-N3-Mo2-C41= 85.02 C81-N3-Mo2-N60=319.06 C81-N3-Mo2-C61=287.84 C81-N3-Mo2-N120=248.71 C5-C4-N3-Mo2= 37.76 C5-C4-N3-C81=193.90 H20-C4-N3-Mo2=155.91 H20-C4-N3-C81=312.06 H21-C4-N3-Mo2=274.52 H21-C4-N3-C81= 70.66 N6-C5-C4-N3=318.00 N6-C5-C4-H20=197.34 N6-C5-C4-H21= 80.85 H22-C5-C4-N3= 76.87 H22-C5-C4-H20=316.21 H22-C5-C4-H21=199.72 H23-C5-C4-N3=194.12 H23-C5-C4-H20= 73.46 H23-C5-C4-H21=316.96 C5-N6-Mo2-N1= 88.38 C5-N6-Mo2-N3=355.22 C5-N6-Mo2-N11=268.81 C5-N6-Mo2-N40= 80.81 C5-N6-Mo2-C41= 83.02 C5-N6-Mo2-N60=281.22 C5-N6-Mo2-C61=277.21 C5-N6-Mo2-N120=180.16 C7-N6-Mo2-N1=329.56 C7-N6-Mo2-N3=236.40 C7-N6-Mo2-N11=149.99 C7-N6-Mo2-N40=321.99 C7-N6-Mo2-C41=324.20 C7-N6-Mo2-N60=162.40 C7-N6-Mo2-C61=158.39 C7-N6-Mo2-N120= 61.34 C9-N6-Mo2-N1=209.65 C9-N6-Mo2-N3=116.49 C9-N6-Mo2-N11= 30.08 C9-N6-Mo2-N40=202.08 C9-N6-Mo2-C41=204.29 C9-N6-Mo2-N60= 42.49 C9-N6-Mo2-C61= 38.48 C9-N6-Mo2-N120=301.43 Mo2-N6-C5-C4= 26.23 Mo2-N6-C5-H22=268.12 Mo2-N6-C5-H23=150.15 C7-N6-C5-C4=145.20 C7-N6-C5-H22= 27.09 C7-N6-C5-H23=269.12 C9-N6-C5-C4=265.86 C9-N6-C5-H22=147.75 C9-N6-C5-H23= 29.78 C8-C7-N6-Mo2= 45.89 C8-C7-N6-C5=287.53 C8-C7-N6-C9=165.89 H14-C7-N6-Mo2=289.28 H14-C7-N6-C5=170.93 H14-C7-N6-C9= 49.29 H15-C7-N6-Mo2=169.73 H15-C7-N6-C5= 51.38 H15-C7-N6-C9=289.74 C7-C8-N1-Mo2= 9.35 C7-C8-N1-C41=190.92 H12-C8-N1-Mo2=127.35 H12-C8-N1-C41=308.92 H13-C8-N1-Mo2=248.29 H13-C8-N1-C41= 69.86 N1-C8-C7-N6=324.68 N1-C8-C7-H14= 81.07 N1-C8-C7-H15=201.53 H12-C8-C7-N6=205.25 H12-C8-C7-H14=321.64 H12-C8-C7-H15= 82.09 H13-C8-C7-N6= 85.53 H13-C8-C7-H14=201.92 H13-C8-C7-H15=322.38 C10-C9-N6-Mo2=312.95 C10-C9-N6-C5= 72.60 C10-C9-N6-C7=193.08 H18-C9-N6-Mo2=189.09 H18-C9-N6-C5=308.74 H18-C9-N6-C7= 69.22 H19-C9-N6-Mo2= 69.84 H19-C9-N6-C5=189.49 H19-C9-N6-C7=309.97 N11-C10-C9-N6= 37.23 N11-C10-C9-H18=160.57 N11-C10-C9-H19=280.68 H16-C10-C9-N6=276.35 H16-C10-C9-H18= 39.69 H16-C10-C9-H19=159.80 H17-C10-C9-N6=156.62 H17-C10-C9-H18=279.96 H17-C10-C9-H19= 40.07 CMA Distance (Angstroems) --------------------------- R(CMA): 6.1850 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 347 : : # atomic orbitals 346 : : # shells 196 : : # electrons 376 : : 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 -213.1200260 -0.213120E+03 0.670E-05 0.17 0.0 T 2 -213.1200260 0.436970E-08 0.195E-04 0.17 46.5 T 3 -213.1200260 -0.448946E-08 0.586E-05 0.17 154.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8395124 -22.8443 ... ... ... ... 182 2.0000 -0.3819302 -10.3928 183 2.0000 -0.3648022 -9.9268 184 2.0000 -0.3597045 -9.7881 185 2.0000 -0.3448750 -9.3845 186 2.0000 -0.3345606 -9.1039 187 2.0000 -0.3265355 -8.8855 188 1.9292 -0.3059703 -8.3259 (HOMO) 189 0.0705 -0.2996862 -8.1549 (LUMO) 190 0.0003 -0.2942930 -8.0081 191 -0.2796919 -7.6108 192 -0.2668515 -7.2614 193 -0.2615174 -7.1163 ... ... ... 346 1.3530498 36.8184 ------------------------------------------------------------- HL-Gap 0.0062841 Eh 0.1710 eV Fermi-level -0.3028300 Eh -8.2404 eV SCC (total) 0 d, 0 h, 0 min, 0.172 sec SCC setup ... 0 min, 0.003 sec ( 2.036%) Dispersion ... 0 min, 0.004 sec ( 2.398%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.017 sec ( 9.675%) iterations ... 0 min, 0.065 sec ( 37.746%) molecular gradient ... 0 min, 0.080 sec ( 46.697%) printout ... 0 min, 0.002 sec ( 1.226%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.298109080396 Eh :: :: total w/o Gsasa/hb -210.240931680985 Eh :: :: gradient norm 0.000306240733 Eh/a0 :: :: HOMO-LUMO gap 0.170999987857 eV :: ::.................................................:: :: SCC energy -213.120026024609 Eh :: :: -> isotropic ES 0.346631291080 Eh :: :: -> anisotropic ES 0.003049002261 Eh :: :: -> anisotropic XC 0.077783899968 Eh :: :: -> dispersion -0.189681309064 Eh :: :: -> Gsolv -0.094514876276 Eh :: :: -> Gelec -0.037337476865 Eh :: :: -> Gsasa -0.061701279283 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.809856513812 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000311 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 125.70 min estimated wall time 10.48 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -39.19 -4.16 11.26 15.80 19.57 24.12 eigval : 26.16 28.88 30.52 33.20 37.09 39.49 eigval : 42.90 43.42 46.38 50.14 53.68 60.45 eigval : 61.98 67.45 68.68 70.59 74.08 76.94 eigval : 79.32 81.69 87.26 92.14 92.92 99.36 eigval : 105.83 110.51 114.19 115.96 118.51 121.12 eigval : 126.67 128.41 133.65 140.46 147.50 158.17 eigval : 165.02 169.29 170.96 173.17 176.21 177.38 eigval : 183.37 185.20 197.96 203.75 210.98 217.99 eigval : 232.06 241.30 248.22 252.03 254.16 261.35 eigval : 268.65 275.80 283.24 285.99 298.28 303.24 eigval : 304.44 313.22 316.36 317.41 322.67 332.83 eigval : 339.79 345.26 350.83 354.12 365.99 367.37 eigval : 368.63 369.93 373.06 377.12 380.97 398.88 eigval : 411.17 415.86 422.00 424.03 431.91 434.30 eigval : 441.02 456.68 459.73 477.08 478.22 486.35 eigval : 487.90 488.69 496.04 498.97 509.23 511.89 eigval : 516.33 519.43 526.56 529.37 533.68 547.60 eigval : 550.53 551.96 553.26 558.86 569.65 572.14 eigval : 575.40 584.22 597.34 599.38 611.83 614.71 eigval : 619.34 625.35 630.23 637.67 639.12 640.00 eigval : 640.64 648.49 649.71 658.01 666.51 676.97 eigval : 679.73 682.52 695.16 701.30 708.64 715.21 eigval : 728.34 744.60 767.17 769.51 772.69 776.39 eigval : 783.53 787.69 789.94 800.69 801.31 812.34 eigval : 820.44 820.86 822.80 825.25 827.21 832.80 eigval : 844.60 874.12 874.44 876.03 876.80 881.20 eigval : 884.38 891.49 900.03 900.79 905.37 906.89 eigval : 908.52 913.57 917.33 920.26 933.58 935.30 eigval : 948.61 972.46 972.55 973.86 975.07 977.70 eigval : 985.05 991.29 994.37 997.25 998.15 998.37 eigval : 999.53 1000.96 1007.32 1012.80 1015.01 1028.18 eigval : 1034.44 1040.52 1044.28 1045.81 1055.39 1056.21 eigval : 1069.01 1075.18 1094.30 1100.17 1106.37 1108.71 eigval : 1111.34 1112.69 1119.22 1124.80 1128.27 1130.60 eigval : 1137.13 1149.69 1154.28 1156.50 1162.49 1168.52 eigval : 1175.02 1178.23 1185.23 1186.92 1188.26 1189.74 eigval : 1190.84 1194.25 1195.28 1200.14 1211.19 1213.28 eigval : 1217.13 1222.78 1226.05 1228.16 1230.14 1232.62 eigval : 1236.60 1238.96 1243.30 1259.70 1262.07 1262.51 eigval : 1274.61 1278.60 1281.73 1289.87 1292.74 1294.58 eigval : 1302.69 1305.51 1309.30 1312.04 1330.66 1331.44 eigval : 1333.44 1333.62 1339.57 1344.67 1355.30 1357.44 eigval : 1359.60 1362.76 1368.25 1369.22 1369.70 1381.79 eigval : 1400.30 1416.23 1425.19 1427.65 1431.38 1433.61 eigval : 1437.83 1439.02 1440.52 1440.65 1444.34 1446.11 eigval : 1451.39 1452.14 1456.51 1458.44 1459.30 1461.37 eigval : 1462.12 1464.97 1465.21 1470.36 1473.03 1478.88 eigval : 1485.46 1492.15 1497.32 1506.97 1534.05 1548.20 eigval : 1551.42 1559.37 1562.18 1565.76 1573.18 1579.63 eigval : 1587.01 1591.04 1596.60 1600.52 1621.04 1669.98 eigval : 1699.59 1715.39 1716.18 1717.90 1760.32 2804.40 eigval : 2819.34 2831.29 2854.44 2873.34 2873.51 2905.90 eigval : 2913.30 2915.79 2939.53 2965.74 2966.70 2974.71 eigval : 2975.02 2992.34 2994.90 3003.88 3013.84 3019.72 eigval : 3025.42 3025.78 3029.40 3030.08 3038.11 3045.72 eigval : 3051.49 3055.68 3057.56 3064.22 3067.87 3073.74 eigval : 3078.81 3079.89 3081.82 3088.47 3088.65 3096.91 eigval : 3098.04 3103.63 3109.79 3110.70 3113.58 3129.51 eigval : 3131.27 3131.50 3192.62 3276.63 3389.53 3398.08 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8395125 -22.8443 ... ... ... ... 176 2.0000 -0.4060171 -11.0483 177 2.0000 -0.4044561 -11.0058 178 2.0000 -0.4016123 -10.9284 179 2.0000 -0.3970825 -10.8052 180 2.0000 -0.3941326 -10.7249 181 2.0000 -0.3886800 -10.5765 182 2.0000 -0.3819303 -10.3929 183 2.0000 -0.3648022 -9.9268 184 2.0000 -0.3597046 -9.7881 185 2.0000 -0.3448751 -9.3845 186 2.0000 -0.3345606 -9.1039 187 2.0000 -0.3265357 -8.8855 188 1.9292 -0.3059706 -8.3259 (HOMO) 189 0.0705 -0.2996860 -8.1549 (LUMO) 190 0.0003 -0.2942930 -8.0081 191 -0.2796919 -7.6108 192 -0.2668515 -7.2614 193 -0.2615173 -7.1162 194 -0.2549005 -6.9362 195 -0.2520917 -6.8598 196 -0.2418251 -6.5804 197 -0.2381229 -6.4797 198 -0.2342121 -6.3732 199 -0.2335928 -6.3564 ... ... ... 346 1.3530494 36.8183 ------------------------------------------------------------- HL-Gap 0.0062846 Eh 0.1710 eV Fermi-level -0.3028300 Eh -8.2404 eV # Z covCN q C6AA α(0) 1 7 N 2.765 -0.218 25.748 7.536 2 42 Mo 7.273 0.474 365.663 39.330 3 7 N 2.686 -0.302 27.780 7.828 4 6 C 3.827 0.038 19.919 6.351 5 6 C 3.807 -0.016 20.851 6.500 6 7 N 3.512 -0.068 22.558 7.054 7 6 C 3.818 -0.020 20.917 6.509 8 6 C 3.760 0.020 20.287 6.421 9 6 C 3.814 -0.018 20.885 6.504 10 6 C 3.756 0.021 20.270 6.419 11 7 N 2.759 -0.234 26.112 7.589 12 1 H 0.923 0.063 2.169 2.303 13 1 H 0.923 0.052 2.299 2.371 14 1 H 0.924 0.096 1.821 2.110 15 1 H 0.924 0.076 2.017 2.221 16 1 H 0.923 0.050 2.319 2.381 17 1 H 0.923 0.061 2.190 2.314 18 1 H 0.924 0.075 2.032 2.229 19 1 H 0.924 0.092 1.860 2.133 20 1 H 0.923 0.027 2.632 2.537 21 1 H 0.923 0.027 2.629 2.535 22 1 H 0.924 0.079 1.994 2.208 23 1 H 0.924 0.067 2.120 2.277 24 6 C 3.758 -0.146 23.373 6.893 25 6 C 2.747 0.286 22.156 7.707 26 8 O 0.858 -0.459 22.893 6.415 27 7 N 2.698 -0.182 24.935 7.416 28 6 C 2.903 0.085 26.098 8.377 29 6 C 2.931 -0.046 29.154 8.855 30 6 C 2.915 -0.044 29.101 8.846 31 6 C 2.789 0.165 24.434 8.097 32 9 F 0.786 -0.241 11.666 4.035 33 6 C 2.968 -0.025 28.624 8.776 34 6 C 2.822 0.254 22.731 7.812 35 8 O 0.857 -0.383 21.344 6.194 36 6 C 3.811 -0.091 22.223 6.710 37 6 C 2.978 0.023 27.491 8.601 38 6 C 2.916 -0.070 29.745 8.943 39 6 C 2.882 0.060 26.661 8.465 40 7 N 2.737 -0.128 23.768 7.241 41 6 C 3.429 0.154 20.678 6.937 42 6 C 2.914 -0.076 29.901 8.967 43 6 C 2.927 -0.046 29.131 8.851 44 6 C 3.758 -0.154 23.542 6.917 45 6 C 2.745 0.284 22.194 7.714 46 8 O 0.858 -0.449 22.680 6.385 47 7 N 2.698 -0.150 24.241 7.312 48 6 C 2.900 0.076 26.300 8.409 49 6 C 2.929 -0.050 29.233 8.867 50 6 C 2.915 -0.043 29.069 8.841 51 6 C 2.786 0.163 24.469 8.102 52 9 F 0.786 -0.239 11.647 4.031 53 6 C 2.965 -0.026 28.640 8.778 54 6 C 2.832 0.248 22.842 7.832 55 8 O 0.857 -0.397 21.623 6.234 56 6 C 3.810 -0.086 22.132 6.697 57 6 C 2.987 0.032 27.277 8.567 58 6 C 2.916 -0.072 29.784 8.949 59 6 C 2.878 0.062 26.613 8.457 60 7 N 2.720 -0.146 24.158 7.300 61 6 C 3.369 0.157 21.801 7.305 62 6 C 2.912 -0.081 30.017 8.984 63 6 C 2.929 -0.034 28.851 8.809 64 6 C 3.758 -0.155 23.554 6.919 65 6 C 2.746 0.283 22.212 7.717 66 8 O 0.857 -0.436 22.413 6.347 67 7 N 2.698 -0.151 24.269 7.317 68 6 C 2.900 0.075 26.316 8.411 69 6 C 2.923 -0.042 29.036 8.837 70 6 C 2.916 -0.045 29.120 8.849 71 6 C 2.784 0.163 24.468 8.102 72 9 F 0.786 -0.239 11.645 4.031 73 6 C 2.965 -0.029 28.730 8.792 74 6 C 2.824 0.240 22.998 7.858 75 8 O 0.857 -0.435 22.402 6.346 76 6 C 3.811 -0.085 22.112 6.693 77 6 C 2.978 0.019 27.569 8.613 78 6 C 2.915 -0.083 30.074 8.993 79 6 C 2.894 0.059 26.685 8.470 80 7 N 1.866 -0.282 28.168 7.867 81 6 C 2.959 0.173 24.277 8.082 82 6 C 2.919 -0.091 30.278 9.023 83 6 C 2.937 -0.047 29.175 8.858 84 1 H 0.925 0.072 2.065 2.247 85 1 H 0.925 0.063 2.162 2.299 86 1 H 0.925 0.075 2.032 2.229 87 1 H 0.860 0.237 0.937 1.516 88 1 H 0.926 0.056 2.241 2.341 89 1 H 0.926 0.072 2.061 2.245 90 1 H 0.924 0.079 1.991 2.207 91 1 H 0.924 0.085 1.931 2.173 92 1 H 0.926 0.038 2.481 2.463 93 1 H 0.925 0.052 2.294 2.368 94 1 H 0.926 0.034 2.532 2.488 95 1 H 0.926 0.081 1.968 2.194 96 1 H 0.925 0.076 2.022 2.224 97 1 H 0.925 0.079 1.993 2.208 98 1 H 0.925 0.080 1.977 2.199 99 1 H 0.860 0.197 1.124 1.661 100 1 H 0.926 0.071 2.069 2.249 101 1 H 0.926 0.082 1.961 2.190 102 1 H 0.925 0.074 2.040 2.234 103 1 H 0.924 0.069 2.099 2.265 104 1 H 0.926 0.035 2.516 2.481 105 1 H 0.925 0.052 2.297 2.370 106 1 H 0.926 0.037 2.493 2.469 107 1 H 0.926 0.080 1.978 2.199 108 1 H 0.925 0.076 2.016 2.221 109 1 H 0.925 0.081 1.971 2.196 110 1 H 0.925 0.077 2.006 2.215 111 1 H 0.860 0.190 1.158 1.685 112 1 H 0.926 0.093 1.848 2.126 113 1 H 0.926 0.076 2.024 2.225 114 1 H 0.924 0.073 2.052 2.240 115 1 H 0.924 0.081 1.969 2.195 116 1 H 0.926 -0.003 3.104 2.755 117 1 H 0.925 -0.000 3.061 2.736 118 1 H 0.926 0.017 2.780 2.607 119 1 H 0.926 0.064 2.153 2.295 120 7 N 1.837 -0.140 24.815 7.382 121 7 N 1.893 -0.228 26.827 7.679 122 1 H 0.860 0.149 1.409 1.859 Mol. C6AA /au·bohr⁶ : 197581.224345 Mol. C8AA /au·bohr⁸ : 5193329.669458 Mol. α(0) /au : 698.352327 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 3.410 -- 41 C 1.305 8 C 1.004 2 Mo 0.742 2 42 Mo 6.813 -- 120 N 1.668 1 N 0.742 11 N 0.688 40 N 0.606 60 N 0.577 3 N 0.556 121 N 0.531 6 N 0.516 3 7 N 3.264 -- 81 C 1.320 4 C 1.014 2 Mo 0.556 4 6 C 3.992 -- 3 N 1.014 5 C 0.988 20 H 0.960 21 H 0.945 5 6 C 3.964 -- 4 C 0.988 23 H 0.963 6 N 0.961 22 H 0.957 6 7 N 3.544 -- 9 C 0.971 7 C 0.969 5 C 0.961 2 Mo 0.516 7 6 C 3.962 -- 8 C 0.987 6 N 0.969 15 H 0.964 14 H 0.951 8 6 C 3.982 -- 1 N 1.004 7 C 0.987 12 H 0.953 13 H 0.948 9 6 C 3.963 -- 10 C 0.990 6 N 0.971 18 H 0.961 19 H 0.953 10 6 C 3.982 -- 11 N 1.004 9 C 0.990 17 H 0.955 16 H 0.949 11 7 N 3.389 -- 61 C 1.343 10 C 1.004 2 Mo 0.688 60 N 0.102 12 1 H 0.993 -- 8 C 0.953 13 1 H 0.994 -- 8 C 0.948 14 1 H 0.990 -- 7 C 0.951 15 1 H 0.993 -- 7 C 0.964 16 1 H 0.993 -- 10 C 0.949 17 1 H 0.993 -- 10 C 0.955 18 1 H 0.993 -- 9 C 0.961 19 1 H 0.991 -- 9 C 0.953 20 1 H 0.998 -- 4 C 0.960 21 1 H 0.998 -- 4 C 0.945 22 1 H 0.994 -- 5 C 0.957 23 1 H 0.995 -- 5 C 0.963 24 6 C 3.992 -- 25 C 0.988 86 H 0.978 85 H 0.977 84 H 0.957 25 6 C 3.942 -- 26 O 1.676 27 N 1.217 24 C 0.988 26 8 O 1.988 -- 25 C 1.676 27 N 0.158 27 7 N 3.505 -- 25 C 1.217 28 C 1.101 87 H 0.879 26 O 0.158 28 6 C 3.969 -- 43 C 1.373 29 C 1.348 27 N 1.101 29 6 C 3.987 -- 30 C 1.461 28 C 1.348 88 H 0.963 33 C 0.100 30 6 C 3.987 -- 29 C 1.461 31 C 1.390 89 H 0.964 43 C 0.100 31 6 C 3.878 -- 30 C 1.390 33 C 1.355 32 F 0.944 32 9 F 1.065 -- 31 C 0.944 33 6 C 3.987 -- 43 C 1.400 31 C 1.355 34 C 0.991 29 C 0.100 34 6 C 3.907 -- 35 O 1.837 33 C 0.991 36 C 0.979 35 8 O 2.055 -- 34 C 1.837 36 6 C 3.993 -- 37 C 1.000 34 C 0.979 90 H 0.953 91 H 0.934 37 6 C 3.957 -- 42 C 1.459 38 C 1.343 36 C 1.000 38 6 C 3.972 -- 39 C 1.447 37 C 1.343 92 H 0.969 39 6 C 3.972 -- 38 C 1.447 40 N 1.373 93 H 0.948 40 7 N 3.506 -- 39 C 1.373 41 C 1.184 2 Mo 0.606 41 6 C 3.967 -- 1 N 1.305 42 C 1.266 40 N 1.184 42 6 C 3.979 -- 37 C 1.459 41 C 1.266 94 H 0.964 43 6 C 3.983 -- 33 C 1.400 28 C 1.373 95 H 0.957 30 C 0.100 44 6 C 3.989 -- 45 C 0.990 96 H 0.982 98 H 0.965 97 H 0.963 45 6 C 3.939 -- 46 O 1.688 47 N 1.197 44 C 0.990 46 8 O 2.007 -- 45 C 1.688 47 N 0.157 47 7 N 3.502 -- 45 C 1.197 48 C 1.089 99 H 0.929 46 O 0.157 48 6 C 3.968 -- 63 C 1.382 49 C 1.351 47 N 1.089 49 6 C 3.981 -- 50 C 1.458 48 C 1.351 100 H 0.963 50 6 C 3.985 -- 49 C 1.458 51 C 1.393 101 H 0.963 63 C 0.101 51 6 C 3.874 -- 50 C 1.393 53 C 1.353 52 F 0.945 52 9 F 1.072 -- 51 C 0.945 53 6 C 3.984 -- 63 C 1.390 51 C 1.353 54 C 1.002 54 6 C 3.894 -- 55 O 1.807 53 C 1.002 56 C 0.972 55 8 O 2.037 -- 54 C 1.807 56 6 C 3.991 -- 57 C 0.974 54 C 0.972 102 H 0.963 103 H 0.962 57 6 C 3.962 -- 62 C 1.486 58 C 1.320 56 C 0.974 58 6 C 3.968 -- 59 C 1.457 57 C 1.320 104 H 0.969 59 6 C 3.975 -- 58 C 1.457 60 N 1.379 105 H 0.948 60 7 N 3.485 -- 59 C 1.379 61 C 1.175 2 Mo 0.577 11 N 0.102 61 6 C 3.968 -- 11 N 1.343 62 C 1.236 60 N 1.175 62 6 C 3.975 -- 57 C 1.486 61 C 1.236 106 H 0.965 63 6 C 3.982 -- 53 C 1.390 48 C 1.382 107 H 0.958 50 C 0.101 64 6 C 3.989 -- 65 C 0.990 109 H 0.982 108 H 0.965 110 H 0.964 65 6 C 3.939 -- 66 O 1.705 67 N 1.186 64 C 0.990 66 8 O 2.015 -- 65 C 1.705 67 N 0.157 67 7 N 3.500 -- 65 C 1.186 68 C 1.093 111 H 0.932 66 O 0.157 68 6 C 3.968 -- 83 C 1.381 69 C 1.351 67 N 1.093 69 6 C 3.963 -- 70 C 1.442 68 C 1.351 112 H 0.957 70 6 C 3.985 -- 69 C 1.442 71 C 1.409 113 H 0.964 71 6 C 3.864 -- 70 C 1.409 73 C 1.328 72 F 0.947 72 9 F 1.075 -- 71 C 0.947 73 6 C 3.973 -- 83 C 1.380 71 C 1.328 74 C 1.037 74 6 C 3.876 -- 75 O 1.724 73 C 1.037 76 C 0.998 75 8 O 1.998 -- 74 C 1.724 76 6 C 3.990 -- 74 C 0.998 77 C 0.997 115 H 0.946 114 H 0.924 77 6 C 3.982 -- 82 C 1.497 78 C 1.350 76 C 0.997 78 6 C 3.964 -- 79 C 1.423 77 C 1.350 116 H 0.969 79 6 C 3.985 -- 80 N 1.461 78 C 1.423 117 H 0.962 80 7 N 3.096 -- 79 C 1.461 81 C 1.255 81 6 C 3.969 -- 3 N 1.320 80 N 1.255 82 C 1.232 82 6 C 3.970 -- 77 C 1.497 81 C 1.232 118 H 0.963 83 6 C 3.971 -- 68 C 1.381 73 C 1.380 119 H 0.961 84 1 H 0.994 -- 24 C 0.957 85 1 H 0.996 -- 24 C 0.977 86 1 H 0.994 -- 24 C 0.978 87 1 H 0.943 -- 27 N 0.879 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 0.953 91 1 H 0.992 -- 36 C 0.934 92 1 H 0.997 -- 38 C 0.969 93 1 H 0.995 -- 39 C 0.948 94 1 H 0.999 -- 42 C 0.964 95 1 H 0.993 -- 43 C 0.957 96 1 H 0.994 -- 44 C 0.982 97 1 H 0.993 -- 44 C 0.963 98 1 H 0.993 -- 44 C 0.965 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 0.963 103 1 H 0.993 -- 56 C 0.962 104 1 H 0.997 -- 58 C 0.969 105 1 H 0.995 -- 59 C 0.948 106 1 H 0.998 -- 62 C 0.965 107 1 H 0.994 -- 63 C 0.958 108 1 H 0.994 -- 64 C 0.965 109 1 H 0.993 -- 64 C 0.982 110 1 H 0.994 -- 64 C 0.964 111 1 H 0.963 -- 67 N 0.932 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.964 114 1 H 0.990 -- 76 C 0.924 115 1 H 0.992 -- 76 C 0.946 116 1 H 1.000 -- 78 C 0.969 117 1 H 0.999 -- 79 C 0.962 118 1 H 1.000 -- 82 C 0.963 119 1 H 0.996 -- 83 C 0.961 120 7 N 3.480 -- 2 Mo 1.668 121 N 1.623 121 7 N 3.126 -- 120 N 1.623 122 H 0.892 2 Mo 0.531 122 1 H 0.971 -- 121 N 0.892 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.494 -1.461 0.560 full: 7.013 -3.082 0.602 19.530 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -96.174 23.264 35.593 111.489 -67.572 60.580 q+dip: -81.656 30.623 19.381 109.581 -86.602 62.275 full: -81.488 36.193 17.263 107.306 -86.886 64.225 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1078.9684937 center of mass at/Å : -4.7581592 -0.0288367 5.5764276 moments of inertia/u·Å² : 0.1589600E+05 0.1905187E+05 0.2764840E+05 rotational constants/cm⁻¹ : 0.1060495E-02 0.8848282E-03 0.6097145E-03 * 114 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0141937 2 42 Mo 3 7 N 2.0865403 3 7 N 4 6 C 1.4402217 4 6 C 5 6 C 1.5313309 5 6 C 6 7 N 1.4771471 6 7 N 7 6 C 1.4766169 1 7 N 8 6 C 1.4284117 7 6 C 8 6 C 1.5382894 6 7 N 9 6 C 1.4733893 9 6 C 10 6 C 1.5342486 2 42 Mo 11 7 N 2.0560189 10 6 C 11 7 N 1.4293650 8 6 C 12 1 H 1.1001495 8 6 C 13 1 H 1.1028279 7 6 C 14 1 H 1.0927486 7 6 C 15 1 H 1.0970379 10 6 C 16 1 H 1.1015494 10 6 C 17 1 H 1.1000137 9 6 C 18 1 H 1.0973203 9 6 C 19 1 H 1.0927561 4 6 C 20 1 H 1.1017988 4 6 C 21 1 H 1.1031489 5 6 C 22 1 H 1.0910684 5 6 C 23 1 H 1.0967378 25 6 C 26 8 O 1.2178977 25 6 C 27 7 N 1.3591989 27 7 N 28 6 C 1.3898967 28 6 C 29 6 C 1.3964465 29 6 C 30 6 C 1.3786939 30 6 C 31 6 C 1.3821661 31 6 C 33 6 C 1.3895556 34 6 C 35 8 O 1.2099715 37 6 C 38 6 C 1.4002443 38 6 C 39 6 C 1.3812602 2 42 Mo 40 7 N 2.1516536 (max) 39 6 C 40 7 N 1.3244277 1 7 N 41 6 C 1.3230575 40 7 N 41 6 C 1.3641418 37 6 C 42 6 C 1.3820166 41 6 C 42 6 C 1.4025127 28 6 C 43 6 C 1.3923076 33 6 C 43 6 C 1.3895549 45 6 C 46 8 O 1.2143246 45 6 C 47 7 N 1.3656284 47 7 N 48 6 C 1.3959835 48 6 C 49 6 C 1.3975657 49 6 C 50 6 C 1.3794958 50 6 C 51 6 C 1.3830152 51 6 C 53 6 C 1.3922131 54 6 C 55 8 O 1.2132943 57 6 C 58 6 C 1.4042150 58 6 C 59 6 C 1.3794750 59 6 C 60 7 N 1.3251178 11 7 N 61 6 C 1.3160265 60 7 N 61 6 C 1.3678796 57 6 C 62 6 C 1.3768643 61 6 C 62 6 C 1.4107181 48 6 C 63 6 C 1.3907649 53 6 C 63 6 C 1.3939390 65 6 C 66 8 O 1.2128014 65 6 C 67 7 N 1.3693876 67 7 N 68 6 C 1.3941796 68 6 C 69 6 C 1.3958335 69 6 C 70 6 C 1.3827406 70 6 C 71 6 C 1.3812402 71 6 C 73 6 C 1.3962190 74 6 C 75 8 O 1.2254761 77 6 C 78 6 C 1.3956914 78 6 C 79 6 C 1.3825654 79 6 C 80 7 N 1.3149270 3 7 N 81 6 C 1.3342605 80 7 N 81 6 C 1.3498908 77 6 C 82 6 C 1.3748661 81 6 C 82 6 C 1.4207888 68 6 C 83 6 C 1.3907122 73 6 C 83 6 C 1.3954877 24 6 C 84 1 H 1.0886703 24 6 C 85 1 H 1.0861807 24 6 C 86 1 H 1.0867440 27 7 N 87 1 H 1.0179119 29 6 C 88 1 H 1.0790212 30 6 C 89 1 H 1.0783837 36 6 C 90 1 H 1.0930569 36 6 C 91 1 H 1.0925145 38 6 C 92 1 H 1.0784192 39 6 C 93 1 H 1.0818302 42 6 C 94 1 H 1.0803319 43 6 C 95 1 H 1.0767552 44 6 C 96 1 H 1.0864403 44 6 C 97 1 H 1.0881782 44 6 C 98 1 H 1.0877732 47 7 N 99 1 H 1.0132368 49 6 C 100 1 H 1.0796303 50 6 C 101 1 H 1.0783194 56 6 C 102 1 H 1.0868036 56 6 C 103 1 H 1.0902592 58 6 C 104 1 H 1.0779537 59 6 C 105 1 H 1.0820434 62 6 C 106 1 H 1.0798573 63 6 C 107 1 H 1.0773967 64 6 C 108 1 H 1.0879204 64 6 C 109 1 H 1.0861150 64 6 C 110 1 H 1.0880052 67 7 N 111 1 H 1.0127212 (min) 69 6 C 112 1 H 1.0768761 70 6 C 113 1 H 1.0785531 76 6 C 114 1 H 1.0949469 76 6 C 115 1 H 1.0906159 78 6 C 116 1 H 1.0793941 79 6 C 117 1 H 1.0863487 82 6 C 118 1 H 1.0791961 83 6 C 119 1 H 1.0810080 2 42 Mo 120 7 N 1.7679977 120 7 N 121 7 N 1.2144284 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0876156 1.1031489 1.0767552 6 C 6 C 33 1.4037284 1.5382894 1.3748661 1 H 7 N 3 1.0146233 1.0179119 1.0127212 6 C 7 N 21 1.3818646 1.4771471 1.3149270 7 N 7 N 1 1.2144284 1.2144284 1.2144284 6 C 8 O 6 1.2156276 1.2254761 1.2099715 7 N 42 Mo 5 2.0152808 2.1516536 1.7679977 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -39.19 -4.16 11.26 15.80 19.57 24.12 eigval : 26.16 28.88 30.52 33.20 37.09 39.49 eigval : 42.90 43.42 46.38 50.14 53.68 60.45 eigval : 61.98 67.45 68.68 70.59 74.08 76.94 eigval : 79.32 81.69 87.26 92.14 92.92 99.36 eigval : 105.83 110.51 114.19 115.96 118.51 121.12 eigval : 126.67 128.41 133.65 140.46 147.50 158.17 eigval : 165.02 169.29 170.96 173.17 176.21 177.38 eigval : 183.37 185.20 197.96 203.75 210.98 217.99 eigval : 232.06 241.30 248.22 252.03 254.16 261.35 eigval : 268.65 275.80 283.24 285.99 298.28 303.24 eigval : 304.44 313.22 316.36 317.41 322.67 332.83 eigval : 339.79 345.26 350.83 354.12 365.99 367.37 eigval : 368.63 369.93 373.06 377.12 380.97 398.88 eigval : 411.17 415.86 422.00 424.03 431.91 434.30 eigval : 441.02 456.68 459.73 477.08 478.22 486.35 eigval : 487.90 488.69 496.04 498.97 509.23 511.89 eigval : 516.33 519.43 526.56 529.37 533.68 547.60 eigval : 550.53 551.96 553.26 558.86 569.65 572.14 eigval : 575.40 584.22 597.34 599.38 611.83 614.71 eigval : 619.34 625.35 630.23 637.67 639.12 640.00 eigval : 640.64 648.49 649.71 658.01 666.51 676.97 eigval : 679.73 682.52 695.16 701.30 708.64 715.21 eigval : 728.34 744.60 767.17 769.51 772.69 776.39 eigval : 783.53 787.69 789.94 800.69 801.31 812.34 eigval : 820.44 820.86 822.80 825.25 827.21 832.80 eigval : 844.60 874.12 874.44 876.03 876.80 881.20 eigval : 884.38 891.49 900.03 900.79 905.37 906.89 eigval : 908.52 913.57 917.33 920.26 933.58 935.30 eigval : 948.61 972.46 972.55 973.86 975.07 977.70 eigval : 985.05 991.29 994.37 997.25 998.15 998.37 eigval : 999.53 1000.96 1007.32 1012.80 1015.01 1028.18 eigval : 1034.44 1040.52 1044.28 1045.81 1055.39 1056.21 eigval : 1069.01 1075.18 1094.30 1100.17 1106.37 1108.71 eigval : 1111.34 1112.69 1119.22 1124.80 1128.27 1130.60 eigval : 1137.13 1149.69 1154.28 1156.50 1162.49 1168.52 eigval : 1175.02 1178.23 1185.23 1186.92 1188.26 1189.74 eigval : 1190.84 1194.25 1195.28 1200.14 1211.19 1213.28 eigval : 1217.13 1222.78 1226.05 1228.16 1230.14 1232.62 eigval : 1236.60 1238.96 1243.30 1259.70 1262.07 1262.51 eigval : 1274.61 1278.60 1281.73 1289.87 1292.74 1294.58 eigval : 1302.69 1305.51 1309.30 1312.04 1330.66 1331.44 eigval : 1333.44 1333.62 1339.57 1344.67 1355.30 1357.44 eigval : 1359.60 1362.76 1368.25 1369.22 1369.70 1381.79 eigval : 1400.30 1416.23 1425.19 1427.65 1431.38 1433.61 eigval : 1437.83 1439.02 1440.52 1440.65 1444.34 1446.11 eigval : 1451.39 1452.14 1456.51 1458.44 1459.30 1461.37 eigval : 1462.12 1464.97 1465.21 1470.36 1473.03 1478.88 eigval : 1485.46 1492.15 1497.32 1506.97 1534.05 1548.20 eigval : 1551.42 1559.37 1562.18 1565.76 1573.18 1579.63 eigval : 1587.01 1591.04 1596.60 1600.52 1621.04 1669.98 eigval : 1699.59 1715.39 1716.18 1717.90 1760.32 2804.40 eigval : 2819.34 2831.29 2854.44 2873.34 2873.51 2905.90 eigval : 2913.30 2915.79 2939.53 2965.74 2966.70 2974.71 eigval : 2975.02 2992.34 2994.90 3003.88 3013.84 3019.72 eigval : 3025.42 3025.78 3029.40 3030.08 3038.11 3045.72 eigval : 3051.49 3055.68 3057.56 3064.22 3067.87 3073.74 eigval : 3078.81 3079.89 3081.82 3088.47 3088.65 3096.91 eigval : 3098.04 3103.63 3109.79 3110.70 3113.58 3129.51 eigval : 3131.27 3131.50 3192.62 3276.63 3389.53 3398.08 reduced masses (amu) 1: 23.96 2: 18.60 3: 20.69 4: 15.03 5: 16.09 6: 13.39 7: 14.91 8: 12.74 9: 14.39 10: 15.03 11: 14.36 12: 14.08 13: 14.30 14: 13.69 15: 13.49 16: 14.14 17: 13.32 18: 13.44 19: 12.87 20: 15.32 21: 10.76 22: 13.63 23: 12.49 24: 13.93 25: 13.79 26: 13.13 27: 11.66 28: 11.50 29: 12.62 30: 13.98 31: 14.54 32: 13.06 33: 13.18 34: 13.58 35: 13.75 36: 12.76 37: 15.78 38: 12.53 39: 11.46 40: 3.28 41: 11.37 42: 12.82 43: 10.37 44: 4.46 45: 12.28 46: 13.56 47: 12.86 48: 12.53 49: 12.10 50: 15.46 51: 14.32 52: 13.14 53: 14.85 54: 12.93 55: 11.85 56: 14.60 57: 11.24 58: 11.61 59: 15.75 60: 12.83 61: 16.61 62: 19.02 63: 17.68 64: 12.93 65: 14.97 66: 27.82 67: 20.60 68: 16.14 69: 17.54 70: 16.01 71: 16.20 72: 13.41 73: 14.29 74: 12.07 75: 13.58 76: 14.26 77: 11.92 78: 13.42 79: 16.75 80: 13.01 81: 11.25 82: 14.44 83: 11.26 84: 11.85 85: 11.50 86: 11.61 87: 11.57 88: 11.09 89: 14.11 90: 10.84 91: 11.34 92: 13.18 93: 9.96 94: 10.09 95: 9.73 96: 10.25 97: 11.39 98: 12.31 99: 20.60 100: 11.82 101: 12.15 102: 11.80 103: 13.01 104: 11.75 105: 14.49 106: 12.72 107: 11.36 108: 11.67 109: 12.82 110: 14.93 111: 11.13 112: 11.08 113: 11.45 114: 11.03 115: 10.17 116: 9.41 117: 10.74 118: 10.06 119: 12.13 120: 10.86 121: 11.25 122: 12.06 123: 11.48 124: 10.90 125: 3.32 126: 3.16 127: 11.44 128: 11.61 129: 15.18 130: 12.29 131: 19.38 132: 15.98 133: 15.69 134: 13.86 135: 11.78 136: 11.68 137: 11.42 138: 11.89 139: 13.25 140: 11.77 141: 11.30 142: 11.52 143: 11.95 144: 10.73 145: 2.29 146: 10.27 147: 11.24 148: 7.85 149: 11.64 150: 13.02 151: 6.92 152: 5.77 153: 7.66 154: 7.33 155: 8.66 156: 9.22 157: 4.66 158: 6.00 159: 6.46 160: 4.71 161: 5.11 162: 5.03 163: 3.66 164: 3.72 165: 4.82 166: 4.31 167: 3.45 168: 6.76 169: 3.34 170: 3.42 171: 4.24 172: 9.55 173: 7.86 174: 3.63 175: 3.58 176: 6.81 177: 5.32 178: 11.09 179: 8.41 180: 11.24 181: 7.44 182: 9.41 183: 11.40 184: 10.41 185: 11.23 186: 8.81 187: 11.45 188: 11.37 189: 11.36 190: 6.89 191: 8.26 192: 6.32 193: 5.51 194: 6.47 195: 6.69 196: 7.26 197: 7.34 198: 9.04 199: 7.71 200: 8.49 201: 8.92 202: 6.48 203: 7.08 204: 7.43 205: 4.38 206: 9.78 207: 3.62 208: 5.92 209: 8.13 210: 8.16 211: 7.83 212: 2.60 213: 7.79 214: 7.04 215: 6.89 216: 6.23 217: 3.78 218: 6.50 219: 4.28 220: 3.29 221: 4.76 222: 5.54 223: 8.30 224: 6.95 225: 6.96 226: 6.16 227: 5.57 228: 5.42 229: 6.23 230: 6.96 231: 4.89 232: 7.44 233: 5.74 234: 5.99 235: 4.14 236: 5.08 237: 3.98 238: 4.88 239: 4.26 240: 4.94 241: 5.69 242: 5.31 243: 4.69 244: 6.53 245: 9.81 246: 5.93 247: 4.10 248: 9.62 249: 8.33 250: 4.67 251: 4.40 252: 6.62 253: 7.37 254: 8.43 255: 8.91 256: 8.88 257: 11.60 258: 11.58 259: 4.81 260: 11.50 261: 9.72 262: 9.90 263: 8.51 264: 5.52 265: 9.18 266: 4.03 267: 3.20 268: 3.42 269: 3.25 270: 10.88 271: 10.88 272: 2.15 273: 3.91 274: 6.77 275: 8.18 276: 3.41 277: 9.13 278: 10.12 279: 6.75 280: 2.54 281: 2.42 282: 2.73 283: 2.11 284: 2.99 285: 2.31 286: 1.58 287: 1.93 288: 9.16 289: 2.93 290: 9.92 291: 9.15 292: 7.33 293: 9.08 294: 7.50 295: 2.55 296: 11.31 297: 11.34 298: 2.71 299: 11.10 300: 12.00 301: 11.74 302: 12.01 303: 11.68 304: 11.66 305: 11.66 306: 11.64 307: 12.04 308: 11.60 309: 12.15 310: 11.82 311: 12.87 312: 13.38 313: 13.19 314: 13.19 315: 13.45 316: 13.21 317: 14.01 318: 1.91 319: 1.87 320: 1.90 321: 1.47 322: 1.51 323: 1.55 324: 1.73 325: 1.74 326: 1.74 327: 1.77 328: 1.99 329: 1.77 330: 1.49 331: 1.73 332: 1.72 333: 1.77 334: 1.70 335: 1.70 336: 1.78 337: 1.90 338: 1.90 339: 1.54 340: 1.53 341: 1.78 342: 1.49 343: 1.81 344: 1.89 345: 1.80 346: 1.73 347: 1.74 348: 1.84 349: 1.82 350: 1.83 351: 1.82 352: 1.82 353: 1.81 354: 1.85 355: 1.80 356: 1.85 357: 1.83 358: 1.88 359: 1.87 360: 1.83 361: 1.86 362: 1.84 363: 1.79 364: 1.87 365: 1.83 366: 1.83 IR intensities (km·mol⁻¹) 1: 20.51 2: 4.15 3: 0.11 4: 56.00 5: 24.09 6: 24.90 7:****** 8: 0.58 9: 0.36 10: 1.00 11: 0.44 12: 1.68 13: 10.97 14: 1.38 15: 6.25 16: 10.21 17: 35.81 18: 2.92 19:150.54 20:106.17 21: 51.27 22: 92.99 23:151.73 24: 88.86 25:111.32 26: 37.74 27:122.43 28: 7.05 29: 3.22 30: 48.63 31:111.82 32: 7.06 33: 26.84 34:133.75 35:126.93 36: 28.68 37: 22.53 38: 2.77 39: 68.70 40: 2.24 41: 6.71 42: 19.99 43: 11.28 44: 11.26 45: 44.05 46:202.05 47: 2.83 48: 6.45 49: 9.60 50: 9.31 51: 12.01 52: 35.82 53: 11.49 54: 16.53 55: 11.66 56: 3.33 57: 42.51 58: 1.73 59: 28.06 60: 2.26 61: 34.32 62: 7.58 63: 15.75 64: 3.01 65: 9.38 66:109.81 67: 11.14 68: 21.16 69: 11.47 70: 8.67 71: 9.28 72: 5.98 73: 9.83 74: 0.51 75: 0.29 76: 59.83 77: 3.96 78: 88.07 79: 19.05 80: 40.33 81:180.58 82: 29.98 83: 0.79 84: 28.48 85: 7.28 86: 52.47 87: 3.10 88: 13.27 89: 1.98 90: 70.82 91: 13.39 92: 9.43 93: 41.28 94:137.57 95: 30.32 96: 6.31 97: 24.82 98: 18.84 99:194.99 100: 46.69 101: 16.82 102: 23.10 103: 21.93 104: 7.85 105: 16.23 106: 19.56 107: 32.87 108: 4.10 109: 47.92 110: 47.82 111:376.61 112: 2.25 113: 23.00 114: 29.50 115:201.32 116: 51.42 117:160.78 118: 11.78 119: 10.46 120: 7.03 121: 43.54 122: 44.07 123: 6.99 124: 7.57 125:443.50 126:****** 127: 46.36 128: 15.65 129: 3.96 130: 41.09 131: 11.80 132: 3.26 133: 16.22 134: 48.94 135: 60.92 136: 24.88 137: 7.94 138: 3.53 139: 7.40 140: 15.48 141: 21.80 142: 7.46 143: 23.69 144: 97.94 145: 50.30 146: 30.14 147:100.72 148: 16.46 149: 44.98 150: 68.35 151: 53.74 152:126.95 153: 81.98 154: 18.87 155: 21.29 156: 9.59 157: 12.54 158:459.68 159: 69.66 160: 81.81 161:210.46 162: 80.00 163: 32.36 164: 64.48 165: 10.54 166: 27.87 167: 8.72 168: 5.51 169: 16.44 170: 6.50 171: 21.42 172: 15.00 173: 9.76 174: 1.85 175: 0.10 176: 27.46 177: 55.68 178: 39.34 179:487.79 180: 23.85 181: 64.21 182: 57.36 183: 37.62 184: 76.87 185: 67.20 186: 50.88 187: 68.94 188: 14.97 189: 22.24 190: 62.92 191: 36.77 192: 32.05 193:210.82 194:101.95 195: 20.68 196: 26.80 197: 18.58 198: 15.97 199: 30.55 200:122.43 201: 51.82 202: 11.49 203: 9.43 204: 22.13 205: 42.35 206: 16.84 207: 46.50 208: 81.10 209:312.31 210:232.38 211:****** 212: 10.04 213: 34.61 214: 31.60 215: 7.06 216: 19.17 217: 98.46 218: 24.22 219: 28.28 220: 1.39 221: 36.96 222:173.08 223: 89.51 224: 27.31 225:344.73 226:709.38 227:289.50 228: 86.75 229: 73.30 230: 90.50 231: 29.81 232:740.13 233: 59.03 234: 35.38 235: 27.24 236:236.77 237: 18.45 238:133.40 239: 45.11 240:190.58 241:103.70 242:137.66 243: 58.70 244:157.80 245:117.63 246: 21.33 247:116.90 248: 80.42 249: 44.62 250: 29.98 251: 86.32 252:119.51 253: 41.78 254: 29.65 255: 42.63 256:132.43 257: 42.06 258:390.27 259: 44.28 260: 19.95 261: 82.12 262: 18.96 263: 58.32 264:523.50 265:987.98 266:145.76 267: 73.15 268:111.21 269:123.18 270:362.45 271:288.81 272:210.46 273: 86.34 274:293.70 275:249.49 276: 6.55 277: 30.42 278: 60.94 279: 73.16 280: 12.94 281:584.14 282:526.75 283:141.86 284:179.35 285: 34.88 286: 9.26 287: 71.88 288: 72.19 289:863.96 290: 24.92 291:646.27 292:180.58 293:376.77 294:159.31 295:120.56 296:137.59 297:723.66 298:288.24 299:111.79 300:486.69 301:****** 302: 52.05 303:567.11 304:123.55 305: 7.48 306:299.89 307:325.14 308: 5.11 309:305.96 310:423.82 311:****** 312:****** 313:556.19 314:604.43 315:****** 316:767.09 317:****** 318: 59.31 319:195.97 320:156.01 321:125.94 322:184.84 323:175.59 324:270.77 325:589.37 326:389.43 327:145.48 328: 13.65 329: 25.90 330: 42.56 331:336.70 332:300.73 333:527.22 334: 38.58 335:203.48 336: 32.84 337: 0.53 338: 4.07 339: 31.06 340: 13.12 341: 11.28 342: 3.71 343:314.38 344: 22.48 345:140.91 346:318.89 347: 13.47 348:283.47 349: 17.81 350: 57.94 351:158.13 352: 13.64 353: 28.26 354:956.44 355: 30.12 356:217.65 357: 40.45 358: 74.25 359: 19.46 360:102.45 361: 85.82 362: 3.22 363:121.59 364:442.10 365:564.50 366:113.83 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 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(or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 2 4.1597423830571776 ................................................... : SETUP : :.................................................: : # frequencies 359 : : # 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 4.16 -2.90813 ( 0.00%) -1.79312 (100.00%) -1.79317 2 11.26 -2.31834 ( 0.26%) -1.49823 ( 99.74%) -1.50033 3 15.80 -2.11749 ( 0.99%) -1.39778 ( 99.01%) -1.40489 4 19.57 -1.99089 ( 2.29%) -1.33444 ( 97.71%) -1.34949 5 24.12 -1.86700 ( 5.14%) -1.27244 ( 94.86%) -1.30300 6 26.16 -1.81897 ( 6.97%) -1.24840 ( 93.03%) -1.28820 7 28.88 -1.76049 ( 10.02%) -1.21912 ( 89.98%) -1.27335 8 30.52 -1.72789 ( 12.19%) -1.20279 ( 87.81%) -1.26679 9 33.20 -1.67819 ( 16.27%) -1.17789 ( 83.73%) -1.25927 10 37.09 -1.61258 ( 23.25%) -1.14501 ( 76.75%) -1.25370 11 39.49 -1.57552 ( 28.02%) -1.12642 ( 71.98%) -1.25225 12 42.90 -1.52662 ( 35.15%) -1.10189 ( 64.85%) -1.25120 13 43.42 -1.51949 ( 36.26%) -1.09831 ( 63.74%) -1.25104 14 46.38 -1.48057 ( 42.55%) -1.07878 ( 57.45%) -1.24974 15 50.14 -1.43470 ( 50.27%) -1.05574 ( 49.73%) -1.24625 16 53.68 -1.39444 ( 57.05%) -1.03551 ( 42.95%) -1.24030 17 60.45 -1.32452 ( 68.12%) -1.00033 ( 31.88%) -1.22116 18 61.98 -1.30982 ( 70.25%) -0.99292 ( 29.75%) -1.21553 19 67.45 -1.26015 ( 76.80%) -0.96788 ( 23.20%) -1.19235 20 68.68 -1.24946 ( 78.07%) -0.96249 ( 21.93%) -1.18654 21 70.59 -1.23338 ( 79.89%) -0.95437 ( 20.11%) -1.17728 22 74.08 -1.20510 ( 82.81%) -0.94009 ( 17.19%) -1.15956 23 76.94 -1.18291 ( 84.86%) -0.92887 ( 15.14%) -1.14445 24 79.32 -1.16509 ( 86.36%) -0.91986 ( 13.64%) -1.13164 25 81.69 -1.14782 ( 87.69%) -0.91111 ( 12.31%) -1.11869 26 87.26 -1.10926 ( 90.27%) -0.89157 ( 9.73%) -1.08808 27 92.14 -1.07754 ( 92.02%) -0.87545 ( 7.98%) -1.06141 28 92.92 -1.07263 ( 92.26%) -0.87296 ( 7.74%) -1.05719 29 99.36 -1.03361 ( 93.97%) -0.85310 ( 6.03%) -1.02273 30 105.83 -0.99701 ( 95.25%) -0.83442 ( 4.75%) -0.98929 31 110.51 -0.97193 ( 95.98%) -0.82160 ( 4.02%) -0.96589 32 114.19 -0.95299 ( 96.45%) -0.81189 ( 3.55%) -0.94799 33 115.96 -0.94412 ( 96.66%) -0.80734 ( 3.34%) -0.93955 34 118.51 -0.93159 ( 96.93%) -0.80090 ( 3.07%) -0.92757 35 121.12 -0.91903 ( 97.18%) -0.79445 ( 2.82%) -0.91551 36 126.67 -0.89323 ( 97.63%) -0.78116 ( 2.37%) -0.89058 37 128.41 -0.88541 ( 97.75%) -0.77713 ( 2.25%) -0.88298 38 133.65 -0.86249 ( 98.08%) -0.76528 ( 1.92%) -0.86063 39 140.46 -0.83409 ( 98.42%) -0.75055 ( 1.58%) -0.83277 40 147.50 -0.80628 ( 98.70%) -0.73608 ( 1.30%) -0.80537 41 158.17 -0.76669 ( 99.01%) -0.71537 ( 0.99%) -0.76619 42 165.02 -0.74282 ( 99.16%) -0.70282 ( 0.84%) -0.74249 43 169.29 -0.72850 ( 99.24%) -0.69526 ( 0.76%) -0.72825 44 170.96 -0.72300 ( 99.27%) -0.69235 ( 0.73%) -0.72277 45 173.17 -0.71581 ( 99.31%) -0.68855 ( 0.69%) -0.71562 46 176.21 -0.70607 ( 99.36%) -0.68338 ( 0.64%) -0.70592 47 177.38 -0.70238 ( 99.37%) -0.68142 ( 0.63%) -0.70225 48 183.37 -0.68391 ( 99.45%) -0.67159 ( 0.55%) -0.68385 49 185.20 -0.67838 ( 99.47%) -0.66864 ( 0.53%) -0.67833 50 197.96 -0.64160 ( 99.59%) -0.64890 ( 0.41%) -0.64163 51 203.75 -0.62581 ( 99.64%) -0.64037 ( 0.36%) -0.62587 52 210.98 -0.60679 ( 99.69%) -0.63004 ( 0.31%) -0.60686 53 217.99 -0.58907 ( 99.72%) -0.62036 ( 0.28%) -0.58915 54 232.06 -0.55543 ( 99.78%) -0.60182 ( 0.22%) -0.55553 55 241.30 -0.53466 ( 99.82%) -0.59026 ( 0.18%) -0.53476 56 248.22 -0.51973 ( 99.84%) -0.58188 ( 0.16%) -0.51983 57 252.03 -0.51173 ( 99.85%) -0.57737 ( 0.15%) -0.51183 58 254.16 -0.50731 ( 99.85%) -0.57487 ( 0.15%) -0.50741 59 261.35 -0.49276 ( 99.87%) -0.56661 ( 0.13%) -0.49285 60 268.65 -0.47848 ( 99.88%) -0.55845 ( 0.12%) -0.47858 61 275.80 -0.46498 ( 99.89%) -0.55067 ( 0.11%) -0.46507 62 283.24 -0.45140 ( 99.90%) -0.54278 ( 0.10%) -0.45149 63 285.99 -0.44649 ( 99.91%) -0.53992 ( 0.09%) -0.44658 64 298.28 -0.42532 ( 99.92%) -0.52746 ( 0.08%) -0.42541 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.438E+34 41536.074 243.092 265.808 ROT 0.221E+09 888.752 2.981 41.164 INT 0.968E+42 42424.827 246.073 306.972 TR 0.343E+29 1481.254 4.968 46.787 TOT 43906.0805 251.0413 353.7587 1480.1264 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.699688E-01 0.984228E+00 0.168082E+00 0.816145E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -209.481963587948 Eh :: ::.................................................:: :: total energy -210.298109086284 Eh :: :: zero point energy 0.914258877463 Eh :: :: G(RRHO) w/o ZPVE -0.098113379127 Eh :: :: G(RRHO) contrib. 0.816145498336 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 -210.298109086284 Eh | | TOTAL ENTHALPY -209.313881415863 Eh | | TOTAL FREE ENERGY -209.481963587948 Eh | | GRADIENT NORM 0.000305717582 Eh/α | | HOMO-LUMO GAP 0.171011934290 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 358 221 is not symmetric: 4.633357E-03 -7.070619E-03 -1- hessian_numhess: Hessian element 221 358 is not symmetric: -7.070619E-03 4.633357E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:33.831 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 23.817 sec * cpu-time: 0 d, 0 h, 15 min, 59.951 sec * ratio c/w: 11.453 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.901 sec * cpu-time: 0 d, 0 h, 0 min, 6.985 sec * ratio c/w: 7.750 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 29.245 sec * cpu-time: 0 d, 0 h, 5 min, 50.613 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 51.546 sec * cpu-time: 0 d, 0 h, 9 min, 58.338 sec * ratio c/w: 11.608 speedup