----------------------------------------------------------- | ===================== | | 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 09:45:51.737 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111111111111111222 # atoms in fragment 1/2: 94 4 fragment masses (1/2) : 838.74 30.03 CMA distance (Bohr) : 5.660 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 278 : : # atomic orbitals 277 : : # shells 157 : : # electrons 298 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -167.6284283 -0.167628E+03 0.468E-05 0.39 0.0 T 2 -167.6284283 0.265459E-10 0.702E-05 0.39 143.8 T 3 -167.6284283 -0.388241E-10 0.167E-05 0.39 603.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7663517 -20.8535 ... ... ... ... 143 2.0000 -0.3888282 -10.5806 144 2.0000 -0.3875350 -10.5454 145 2.0000 -0.3823155 -10.4033 146 2.0000 -0.3614885 -9.8366 147 2.0000 -0.3524318 -9.5902 148 2.0000 -0.3449841 -9.3875 149 1.9987 -0.3348792 -9.1125 (HOMO) 150 0.0011 -0.3207163 -8.7271 (LUMO) 151 0.0002 -0.3190296 -8.6812 152 0.0000 -0.3155822 -8.5874 153 -0.2918326 -7.9412 154 -0.2777100 -7.5569 ... ... ... 277 1.8268621 49.7114 ------------------------------------------------------------- HL-Gap 0.0141628 Eh 0.3854 eV Fermi-level -0.3278740 Eh -8.9219 eV SCC (total) 0 d, 0 h, 0 min, 0.143 sec SCC setup ... 0 min, 0.004 sec ( 2.837%) Dispersion ... 0 min, 0.003 sec ( 2.240%) classical contributions ... 0 min, 0.000 sec ( 0.320%) integral evaluation ... 0 min, 0.015 sec ( 10.627%) iterations ... 0 min, 0.053 sec ( 37.059%) molecular gradient ... 0 min, 0.065 sec ( 45.758%) printout ... 0 min, 0.002 sec ( 1.132%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.641082509035 Eh :: :: total w/o Gsasa/hb -165.598338518466 Eh :: :: gradient norm 0.103265660774 Eh/a0 :: :: HOMO-LUMO gap 0.385389821019 eV :: ::.................................................:: :: SCC energy -167.628428328659 Eh :: :: -> isotropic ES 0.283451192922 Eh :: :: -> anisotropic ES 0.005792595825 Eh :: :: -> anisotropic XC 0.103797522642 Eh :: :: -> dispersion -0.160838595753 Eh :: :: -> Gsolv -0.074333212599 Eh :: :: -> Gelec -0.031589222030 Eh :: :: -> Gsasa -0.047267870441 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.976431683313 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : 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 9.9392178198528386E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010194 0.010204 0.010310 0.010326 0.010447 0.010555 0.010666 0.010769 0.011040 0.011124 Highest eigenvalues 2.112515 2.129070 2.129975 2.145834 2.302906 2.306442 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.6284283 -0.167628E+03 0.210E-05 0.39 0.0 T 2 -167.6284283 0.682405E-10 0.535E-05 0.39 188.8 T 3 -167.6284283 -0.813145E-10 0.609E-06 0.39 1659.9 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.065 sec * total energy : -165.6410825 Eh change -0.3694822E-12 Eh gradient norm : 0.1032657 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4238083 α lambda -0.2550204E-01 maximum displ.: 0.1332709 α in ANC's #57, #25, #150, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.7417810 -0.167742E+03 0.253E-01 0.39 0.0 T 2 -167.7391037 0.267728E-02 0.376E-01 0.51 1.0 T 3 -167.7430047 -0.390099E-02 0.116E-01 0.44 1.0 T 4 -167.7431150 -0.110285E-03 0.109E-01 0.43 1.0 T 5 -167.7431452 -0.302692E-04 0.358E-02 0.42 1.0 T 6 -167.7431716 -0.263379E-04 0.162E-02 0.43 1.0 T 7 -167.7431738 -0.221817E-05 0.517E-03 0.43 2.0 T 8 -167.7431737 0.562205E-07 0.271E-03 0.43 3.7 T 9 -167.7431740 -0.256759E-06 0.173E-03 0.43 5.8 T 10 -167.7431741 -0.698819E-07 0.100E-03 0.43 10.1 T 11 -167.7431741 -0.240329E-07 0.447E-04 0.43 22.6 T 12 -167.7431741 -0.291379E-09 0.339E-04 0.43 29.8 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.065 sec * total energy : -165.6591163 Eh change -0.1803380E-01 Eh gradient norm : 0.0442005 Eh/α predicted -0.1504483E-01 ( -16.57%) displ. norm : 0.4793507 α lambda -0.1047948E-01 maximum displ.: 0.1577418 α in ANC's #57, #25, #39, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.8075413 -0.167808E+03 0.252E-01 0.41 0.0 T 2 -167.8056486 0.189274E-02 0.358E-01 0.54 1.0 T 3 -167.8088660 -0.321737E-02 0.103E-01 0.47 1.0 T 4 -167.8089736 -0.107656E-03 0.836E-02 0.46 1.0 T 5 -167.8089851 -0.115166E-04 0.371E-02 0.46 1.0 T 6 -167.8090042 -0.190640E-04 0.159E-02 0.46 1.0 T 7 -167.8090060 -0.184727E-05 0.585E-03 0.46 1.7 T 8 -167.8090063 -0.284518E-06 0.207E-03 0.46 4.9 T 9 -167.8090064 -0.282653E-07 0.162E-03 0.46 6.2 T 10 -167.8090064 -0.838137E-07 0.851E-04 0.46 11.9 T 11 -167.8090065 -0.273062E-07 0.270E-04 0.46 37.4 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.065 sec * total energy : -165.6655499 Eh change -0.6433620E-02 Eh gradient norm : 0.0246227 Eh/α predicted -0.6443716E-02 ( 0.16%) displ. norm : 0.4473793 α lambda -0.4281980E-02 maximum displ.: 0.1402241 α in ANC's #33, #57, #25, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.8193149 -0.167819E+03 0.295E-01 0.39 0.0 T 2 -167.8169750 0.233994E-02 0.491E-01 0.49 1.0 T 3 -167.8206331 -0.365809E-02 0.894E-02 0.44 1.0 T 4 -167.8206342 -0.117359E-05 0.889E-02 0.42 1.0 T 5 -167.8206659 -0.316959E-04 0.322E-02 0.42 1.0 T 6 -167.8206844 -0.185263E-04 0.114E-02 0.42 1.0 T 7 -167.8206856 -0.117490E-05 0.572E-03 0.42 1.8 T 8 -167.8206857 -0.396070E-07 0.228E-03 0.42 4.4 T 9 -167.8206856 0.349675E-07 0.164E-03 0.42 6.2 T 10 -167.8206858 -0.175245E-06 0.661E-04 0.42 15.3 T 11 -167.8206858 -0.172901E-07 0.277E-04 0.42 36.5 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.065 sec * total energy : -165.6669258 Eh change -0.1375848E-02 Eh gradient norm : 0.0267921 Eh/α predicted -0.2569506E-02 ( 86.76%) displ. norm : 0.3641958 α lambda -0.3630463E-02 maximum displ.: 0.1084881 α in ANC's #20, #38, #32, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.8149504 -0.167815E+03 0.145E-01 0.43 0.0 T 2 -167.8143187 0.631676E-03 0.221E-01 0.51 1.0 T 3 -167.8154409 -0.112225E-02 0.622E-02 0.47 1.0 T 4 -167.8153519 0.890473E-04 0.487E-02 0.45 1.0 T 5 -167.8154522 -0.100361E-03 0.138E-02 0.46 1.0 T 6 -167.8154585 -0.625204E-05 0.847E-03 0.46 1.2 T 7 -167.8154591 -0.623636E-06 0.240E-03 0.46 4.2 T 8 -167.8154592 -0.646258E-07 0.141E-03 0.46 7.2 T 9 -167.8154592 -0.267399E-07 0.108E-03 0.46 9.3 T 10 -167.8154592 -0.985244E-08 0.350E-04 0.46 28.9 T 11 -167.8154592 -0.514774E-09 0.292E-04 0.46 34.6 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.065 sec * total energy : -165.6687461 Eh change -0.1820329E-02 Eh gradient norm : 0.0160717 Eh/α predicted -0.2056014E-02 ( 12.95%) displ. norm : 0.2773236 α lambda -0.1498916E-02 maximum displ.: 0.0878616 α in ANC's #7, #20, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.8061111 -0.167806E+03 0.142E-01 0.46 0.0 T 2 -167.8056347 0.476424E-03 0.273E-01 0.43 1.0 T 3 -167.8063322 -0.697502E-03 0.393E-02 0.44 1.0 T 4 -167.8063087 0.234569E-04 0.392E-02 0.45 1.0 T 5 -167.8063385 -0.297966E-04 0.110E-02 0.44 1.0 T 6 -167.8063396 -0.105864E-05 0.590E-03 0.44 1.7 T 7 -167.8063400 -0.413364E-06 0.274E-03 0.44 3.7 T 8 -167.8063401 -0.582871E-07 0.105E-03 0.44 9.6 T 9 -167.8063401 -0.271415E-07 0.811E-04 0.44 12.5 T 10 -167.8063401 -0.178705E-07 0.385E-04 0.44 26.2 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.065 sec * total energy : -165.6695837 Eh change -0.8375563E-03 Eh gradient norm : 0.0107335 Eh/α predicted -0.8070982E-03 ( -3.64%) displ. norm : 0.3958776 α lambda -0.1218153E-02 maximum displ.: 0.1259890 α in ANC's #20, #10, #3, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.8044801 -0.167804E+03 0.101E-01 0.45 0.0 T 2 -167.8044882 -0.815016E-05 0.123E-01 0.43 1.0 T 3 -167.8045839 -0.956039E-04 0.488E-02 0.43 1.0 T 4 -167.8045852 -0.138192E-05 0.264E-02 0.44 1.0 T 5 -167.8045936 -0.837653E-05 0.164E-02 0.43 1.0 T 6 -167.8045951 -0.153203E-05 0.325E-03 0.43 3.1 T 7 -167.8045952 -0.760915E-07 0.222E-03 0.43 4.5 T 8 -167.8045954 -0.152425E-06 0.129E-03 0.43 7.8 T 9 -167.8045954 -0.194129E-07 0.700E-04 0.43 14.4 T 10 -167.8045954 -0.136454E-07 0.359E-04 0.43 28.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.065 sec * total energy : -165.6703694 Eh change -0.7857353E-03 Eh gradient norm : 0.0108841 Eh/α predicted -0.7045449E-03 ( -10.33%) displ. norm : 0.4966055 α lambda -0.1103514E-02 maximum displ.: 0.1646581 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.8028291 -0.167803E+03 0.119E-01 0.45 0.0 T 2 -167.8025489 0.280209E-03 0.175E-01 0.48 1.0 T 3 -167.8031051 -0.556240E-03 0.470E-02 0.45 1.0 T 4 -167.8030648 0.403495E-04 0.399E-02 0.45 1.0 T 5 -167.8031124 -0.476756E-04 0.187E-02 0.45 1.0 T 6 -167.8031165 -0.403057E-05 0.531E-03 0.45 1.9 T 7 -167.8031171 -0.625743E-06 0.254E-03 0.45 4.0 T 8 -167.8031173 -0.162277E-06 0.115E-03 0.45 8.8 T 9 -167.8031173 -0.108644E-07 0.770E-04 0.45 13.1 T 10 -167.8031173 -0.177633E-08 0.272E-04 0.45 37.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.065 sec * total energy : -165.6710819 Eh change -0.7124851E-03 Eh gradient norm : 0.0094610 Eh/α predicted -0.6878448E-03 ( -3.46%) displ. norm : 0.4444397 α lambda -0.7117488E-03 maximum displ.: 0.1747452 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.8074293 -0.167807E+03 0.611E-02 0.44 0.0 T 2 -167.8073230 0.106276E-03 0.736E-02 0.46 1.0 T 3 -167.8075154 -0.192325E-03 0.352E-02 0.45 1.0 T 4 -167.8074614 0.540008E-04 0.258E-02 0.44 1.0 T 5 -167.8075194 -0.579944E-04 0.840E-03 0.45 1.2 T 6 -167.8075199 -0.528639E-06 0.340E-03 0.45 3.0 T 7 -167.8075199 -0.213667E-07 0.127E-03 0.45 8.0 T 8 -167.8075199 -0.311021E-07 0.769E-04 0.45 13.1 T 9 -167.8075199 -0.704918E-08 0.575E-04 0.45 17.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6716754 Eh change -0.5935671E-03 Eh gradient norm : 0.0079780 Eh/α predicted -0.4261695E-03 ( -28.20%) displ. norm : 0.5751999 α lambda -0.8940821E-03 maximum displ.: 0.2497662 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.8126029 -0.167813E+03 0.687E-02 0.43 0.0 T 2 -167.8125353 0.675676E-04 0.625E-02 0.46 1.0 T 3 -167.8126373 -0.101987E-03 0.466E-02 0.43 1.0 T 4 -167.8126275 0.976249E-05 0.313E-02 0.43 1.0 T 5 -167.8126667 -0.392190E-04 0.610E-03 0.44 1.7 T 6 -167.8126674 -0.670578E-06 0.294E-03 0.44 3.4 T 7 -167.8126674 -0.259180E-07 0.162E-03 0.44 6.2 T 8 -167.8126675 -0.305453E-07 0.811E-04 0.44 12.5 T 9 -167.8126675 -0.120473E-07 0.452E-04 0.44 22.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6724086 Eh change -0.7331294E-03 Eh gradient norm : 0.0086313 Eh/α predicted -0.5949514E-03 ( -18.85%) displ. norm : 0.6221715 α lambda -0.8087245E-03 maximum displ.: 0.2847275 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.8133474 -0.167813E+03 0.715E-02 0.42 0.0 T 2 -167.8133202 0.272033E-04 0.642E-02 0.44 1.0 T 3 -167.8133634 -0.431783E-04 0.496E-02 0.43 1.0 T 4 -167.8133611 0.228370E-05 0.211E-02 0.43 1.0 T 5 -167.8133836 -0.225345E-04 0.636E-03 0.43 1.6 T 6 -167.8133847 -0.103213E-05 0.265E-03 0.43 3.8 T 7 -167.8133847 -0.524323E-07 0.158E-03 0.43 6.4 T 8 -167.8133847 -0.204507E-07 0.102E-03 0.43 9.9 T 9 -167.8133847 -0.419783E-08 0.561E-04 0.43 18.0 T 10 -167.8133847 -0.935779E-08 0.188E-04 0.43 53.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.065 sec * total energy : -165.6730851 Eh change -0.6765339E-03 Eh gradient norm : 0.0079154 Eh/α predicted -0.5608904E-03 ( -17.09%) displ. norm : 0.6385646 α lambda -0.7251861E-03 maximum displ.: 0.3068734 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.8123175 -0.167812E+03 0.721E-02 0.42 0.0 T 2 -167.8122717 0.457581E-04 0.622E-02 0.43 1.0 T 3 -167.8123057 -0.339308E-04 0.567E-02 0.42 1.0 T 4 -167.8123290 -0.233386E-04 0.213E-02 0.42 1.0 T 5 -167.8123571 -0.281003E-04 0.638E-03 0.42 1.6 T 6 -167.8123584 -0.130333E-05 0.218E-03 0.42 4.6 T 7 -167.8123585 -0.563717E-07 0.155E-03 0.42 6.5 T 8 -167.8123585 -0.103321E-07 0.873E-04 0.42 11.6 T 9 -167.8123585 -0.389133E-08 0.439E-04 0.42 23.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6736714 Eh change -0.5862482E-03 Eh gradient norm : 0.0058210 Eh/α predicted -0.5104460E-03 ( -12.93%) displ. norm : 0.5735152 α lambda -0.5375459E-03 maximum displ.: 0.2904944 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.8116829 -0.167812E+03 0.667E-02 0.41 0.0 T 2 -167.8116023 0.805694E-04 0.730E-02 0.41 1.0 T 3 -167.8117106 -0.108319E-03 0.428E-02 0.41 1.0 T 4 -167.8116827 0.279820E-04 0.216E-02 0.41 1.0 T 5 -167.8117245 -0.418525E-04 0.447E-03 0.41 2.3 T 6 -167.8117252 -0.659329E-06 0.229E-03 0.41 4.4 T 7 -167.8117252 -0.548514E-07 0.129E-03 0.41 7.8 T 8 -167.8117252 -0.528536E-08 0.708E-04 0.41 14.3 T 9 -167.8117252 -0.664562E-08 0.428E-04 0.41 23.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6741107 Eh change -0.4393285E-03 Eh gradient norm : 0.0048742 Eh/α predicted -0.3571806E-03 ( -18.70%) displ. norm : 0.5515378 α lambda -0.4480660E-03 maximum displ.: 0.2915592 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.8115469 -0.167812E+03 0.619E-02 0.39 0.0 T 2 -167.8114893 0.575480E-04 0.586E-02 0.40 1.0 T 3 -167.8115489 -0.595763E-04 0.458E-02 0.39 1.0 T 4 -167.8115450 0.387213E-05 0.217E-02 0.39 1.0 T 5 -167.8115769 -0.318164E-04 0.366E-03 0.39 2.8 T 6 -167.8115772 -0.384194E-06 0.200E-03 0.39 5.0 T 7 -167.8115773 -0.243757E-07 0.122E-03 0.39 8.3 T 8 -167.8115773 -0.851750E-08 0.523E-04 0.39 19.3 T 9 -167.8115773 -0.633318E-08 0.371E-04 0.39 27.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.065 sec * total energy : -165.6744758 Eh change -0.3650700E-03 Eh gradient norm : 0.0056986 Eh/α predicted -0.2921833E-03 ( -19.97%) displ. norm : 0.5146963 α lambda -0.3981565E-03 maximum displ.: 0.2836256 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.8127732 -0.167813E+03 0.588E-02 0.38 0.0 T 2 -167.8127400 0.331518E-04 0.622E-02 0.38 1.0 T 3 -167.8127864 -0.464227E-04 0.366E-02 0.38 1.0 T 4 -167.8127851 0.135871E-05 0.210E-02 0.38 1.0 T 5 -167.8127944 -0.936912E-05 0.352E-03 0.38 2.9 T 6 -167.8127950 -0.532195E-06 0.187E-03 0.38 5.4 T 7 -167.8127950 -0.358899E-07 0.127E-03 0.38 7.9 T 8 -167.8127950 -0.861806E-08 0.461E-04 0.38 21.9 T 9 -167.8127950 -0.227351E-08 0.331E-04 0.38 30.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6748129 Eh change -0.3371080E-03 Eh gradient norm : 0.0062512 Eh/α predicted -0.2518174E-03 ( -25.30%) displ. norm : 0.5540162 α lambda -0.4171949E-03 maximum displ.: 0.3119820 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.8133231 -0.167813E+03 0.624E-02 0.37 0.0 T 2 -167.8133058 0.173827E-04 0.607E-02 0.37 1.0 T 3 -167.8133387 -0.329464E-04 0.393E-02 0.37 1.0 T 4 -167.8133403 -0.160060E-05 0.252E-02 0.37 1.0 T 5 -167.8133475 -0.720749E-05 0.496E-03 0.37 2.0 T 6 -167.8133482 -0.719915E-06 0.175E-03 0.37 5.8 T 7 -167.8133483 -0.227607E-07 0.180E-03 0.37 5.6 T 8 -167.8133483 -0.338927E-07 0.553E-04 0.37 18.3 T 9 -167.8133483 -0.265533E-08 0.375E-04 0.37 26.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6751720 Eh change -0.3591595E-03 Eh gradient norm : 0.0056606 Eh/α predicted -0.2726267E-03 ( -24.09%) displ. norm : 0.5929710 α lambda -0.4255033E-03 maximum displ.: 0.3405311 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.8135179 -0.167814E+03 0.661E-02 0.35 0.0 T 2 -167.8135059 0.119823E-04 0.640E-02 0.36 1.0 T 3 -167.8135363 -0.303724E-04 0.391E-02 0.35 1.0 T 4 -167.8135351 0.120451E-05 0.274E-02 0.35 1.0 T 5 -167.8135428 -0.769720E-05 0.519E-03 0.35 1.9 T 6 -167.8135435 -0.652653E-06 0.182E-03 0.35 5.5 T 7 -167.8135435 -0.226846E-07 0.171E-03 0.35 5.9 T 8 -167.8135435 -0.442040E-07 0.642E-04 0.35 15.7 T 9 -167.8135435 -0.249253E-08 0.433E-04 0.35 23.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.065 sec * total energy : -165.6755416 Eh change -0.3695279E-03 Eh gradient norm : 0.0045113 Eh/α predicted -0.2875621E-03 ( -22.18%) displ. norm : 0.6096325 α lambda -0.4136921E-03 maximum displ.: 0.3570530 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.8130380 -0.167813E+03 0.660E-02 0.34 0.0 T 2 -167.8130268 0.112370E-04 0.579E-02 0.34 1.0 T 3 -167.8130515 -0.247477E-04 0.398E-02 0.34 1.0 T 4 -167.8130542 -0.269977E-05 0.254E-02 0.34 1.0 T 5 -167.8130610 -0.682109E-05 0.500E-03 0.34 2.0 T 6 -167.8130614 -0.403272E-06 0.197E-03 0.34 5.1 T 7 -167.8130615 -0.235461E-07 0.156E-03 0.34 6.5 T 8 -167.8130615 -0.430796E-07 0.650E-04 0.34 15.5 T 9 -167.8130615 -0.349348E-08 0.404E-04 0.34 25.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6759047 Eh change -0.3631871E-03 Eh gradient norm : 0.0041189 Eh/α predicted -0.2837225E-03 ( -21.88%) displ. norm : 0.6167977 α lambda -0.4108244E-03 maximum displ.: 0.3683704 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.8125107 -0.167813E+03 0.659E-02 0.32 0.0 T 2 -167.8124990 0.117034E-04 0.522E-02 0.33 1.0 T 3 -167.8125136 -0.146200E-04 0.415E-02 0.32 1.0 T 4 -167.8125258 -0.121900E-04 0.215E-02 0.32 1.0 T 5 -167.8125312 -0.537249E-05 0.423E-03 0.33 2.4 T 6 -167.8125314 -0.267905E-06 0.196E-03 0.33 5.2 T 7 -167.8125315 -0.198247E-07 0.143E-03 0.33 7.1 T 8 -167.8125315 -0.315042E-07 0.611E-04 0.33 16.5 T 9 -167.8125315 -0.321663E-08 0.376E-04 0.33 26.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6762742 Eh change -0.3694223E-03 Eh gradient norm : 0.0050592 Eh/α predicted -0.2835627E-03 ( -23.24%) displ. norm : 0.6368125 α lambda -0.4310527E-03 maximum displ.: 0.3870496 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.8122898 -0.167812E+03 0.681E-02 0.31 0.0 T 2 -167.8122787 0.110839E-04 0.523E-02 0.32 1.0 T 3 -167.8122858 -0.713161E-05 0.433E-02 0.31 1.0 T 4 -167.8123054 -0.195742E-04 0.168E-02 0.31 1.0 T 5 -167.8123099 -0.447352E-05 0.384E-03 0.31 2.6 T 6 -167.8123101 -0.219445E-06 0.183E-03 0.31 5.5 T 7 -167.8123101 -0.162164E-07 0.146E-03 0.31 6.9 T 8 -167.8123101 -0.277904E-07 0.483E-04 0.31 20.9 T 9 -167.8123101 -0.323601E-08 0.251E-04 0.31 40.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6766666 Eh change -0.3924513E-03 Eh gradient norm : 0.0059118 Eh/α predicted -0.3029335E-03 ( -22.81%) displ. norm : 0.6722549 α lambda -0.4634579E-03 maximum displ.: 0.4173128 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.8233956 α energy gain -0.3558411E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9288712567849984E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010234 0.010271 0.010351 0.010386 0.010556 0.010721 0.010924 0.011040 0.011229 0.011413 Highest eigenvalues 2.204067 2.246662 2.252715 2.255756 2.382379 2.389025 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.8119676 -0.167812E+03 0.737E-02 0.30 0.0 T 2 -167.8119509 0.166015E-04 0.567E-02 0.31 1.0 T 3 -167.8119560 -0.509403E-05 0.498E-02 0.30 1.0 T 4 -167.8119867 -0.306641E-04 0.207E-02 0.30 1.0 T 5 -167.8119935 -0.677444E-05 0.417E-03 0.30 2.4 T 6 -167.8119938 -0.360807E-06 0.218E-03 0.30 4.6 T 7 -167.8119939 -0.494733E-07 0.153E-03 0.30 6.6 T 8 -167.8119939 -0.229791E-07 0.713E-04 0.30 14.2 T 9 -167.8119939 -0.581991E-08 0.390E-04 0.30 25.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6770851 Eh change -0.4184534E-03 Eh gradient norm : 0.0060228 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0850305 α lambda -0.9621927E-04 maximum displ.: 0.0570906 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.8133676 -0.167813E+03 0.218E-02 0.30 0.0 T 2 -167.8133532 0.144056E-04 0.235E-02 0.29 1.0 T 3 -167.8133800 -0.267866E-04 0.116E-02 0.30 1.0 T 4 -167.8133809 -0.900816E-06 0.894E-03 0.30 1.1 T 5 -167.8133817 -0.822001E-06 0.179E-03 0.30 5.7 T 6 -167.8133819 -0.137420E-06 0.144E-03 0.30 7.0 T 7 -167.8133819 -0.197350E-07 0.729E-04 0.30 13.9 T 8 -167.8133819 -0.636948E-08 0.311E-04 0.30 32.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.065 sec * total energy : -165.6771843 Eh change -0.9918985E-04 Eh gradient norm : 0.0037367 Eh/α predicted -0.6128935E-04 ( -38.21%) displ. norm : 0.2819467 α lambda -0.3233133E-03 maximum displ.: 0.1755840 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.8168004 -0.167817E+03 0.590E-02 0.29 0.0 T 2 -167.8167560 0.444362E-04 0.805E-02 0.31 1.0 T 3 -167.8168371 -0.811699E-04 0.241E-02 0.30 1.0 T 4 -167.8168320 0.517990E-05 0.184E-02 0.30 1.0 T 5 -167.8168391 -0.714251E-05 0.531E-03 0.30 1.9 T 6 -167.8168393 -0.197078E-06 0.291E-03 0.30 3.5 T 7 -167.8168395 -0.203535E-06 0.137E-03 0.30 7.4 T 8 -167.8168395 -0.101216E-07 0.685E-04 0.30 14.8 T 9 -167.8168395 -0.924527E-08 0.467E-04 0.30 21.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.065 sec * total energy : -165.6773731 Eh change -0.1888244E-03 Eh gradient norm : 0.0060451 Eh/α predicted -0.1745092E-03 ( -7.58%) displ. norm : 0.2480246 α lambda -0.2088031E-03 maximum displ.: 0.1574351 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.8166441 -0.167817E+03 0.442E-02 0.30 0.0 T 2 -167.8166300 0.141224E-04 0.454E-02 0.29 1.0 T 3 -167.8166635 -0.335431E-04 0.226E-02 0.30 1.0 T 4 -167.8166631 0.442261E-06 0.201E-02 0.30 1.0 T 5 -167.8166667 -0.363193E-05 0.324E-03 0.30 3.1 T 6 -167.8166669 -0.205669E-06 0.214E-03 0.30 4.7 T 7 -167.8166670 -0.886148E-07 0.156E-03 0.30 6.5 T 8 -167.8166670 -0.208447E-07 0.484E-04 0.30 20.9 T 9 -167.8166670 -0.388604E-08 0.321E-04 0.30 31.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6775327 Eh change -0.1596186E-03 Eh gradient norm : 0.0074963 Eh/α predicted -0.1108243E-03 ( -30.57%) displ. norm : 0.2989265 α lambda -0.2279287E-03 maximum displ.: 0.1888158 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.8153316 -0.167815E+03 0.387E-02 0.29 0.0 T 2 -167.8153276 0.399922E-05 0.424E-02 0.30 1.0 T 3 -167.8153391 -0.114879E-04 0.195E-02 0.30 1.0 T 4 -167.8153378 0.129285E-05 0.131E-02 0.29 1.0 T 5 -167.8153399 -0.217572E-05 0.317E-03 0.30 3.2 T 6 -167.8153401 -0.177163E-06 0.124E-03 0.30 8.1 T 7 -167.8153402 -0.399508E-07 0.641E-04 0.30 15.8 T 8 -167.8153402 -0.250083E-08 0.504E-04 0.30 20.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.065 sec * total energy : -165.6777378 Eh change -0.2050682E-03 Eh gradient norm : 0.0069836 Eh/α predicted -0.1241493E-03 ( -39.46%) displ. norm : 0.4690248 α lambda -0.3844687E-03 maximum displ.: 0.2924969 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.8134744 -0.167813E+03 0.559E-02 0.29 0.0 T 2 -167.8134534 0.210070E-04 0.538E-02 0.31 1.0 T 3 -167.8134921 -0.387062E-04 0.347E-02 0.29 1.0 T 4 -167.8134852 0.692169E-05 0.189E-02 0.29 1.0 T 5 -167.8134994 -0.141365E-04 0.400E-03 0.30 2.5 T 6 -167.8134997 -0.339343E-06 0.211E-03 0.30 4.8 T 7 -167.8134997 -0.433702E-07 0.105E-03 0.30 9.6 T 8 -167.8134998 -0.122176E-07 0.489E-04 0.30 20.6 T 9 -167.8134998 -0.323348E-08 0.375E-04 0.30 26.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6780787 Eh change -0.3408823E-03 Eh gradient norm : 0.0057467 Eh/α predicted -0.2345232E-03 ( -31.20%) displ. norm : 0.6106249 α lambda -0.4741877E-03 maximum displ.: 0.3814725 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.8118510 -0.167812E+03 0.781E-02 0.29 0.0 T 2 -167.8118173 0.337020E-04 0.776E-02 0.31 1.0 T 3 -167.8118947 -0.773578E-04 0.431E-02 0.29 1.0 T 4 -167.8118897 0.497404E-05 0.219E-02 0.29 1.0 T 5 -167.8119032 -0.135040E-04 0.668E-03 0.30 1.5 T 6 -167.8119043 -0.110908E-05 0.315E-03 0.30 3.2 T 7 -167.8119044 -0.622765E-07 0.198E-03 0.30 5.1 T 8 -167.8119044 -0.231668E-07 0.651E-04 0.30 15.5 T 9 -167.8119044 -0.766849E-08 0.340E-04 0.30 29.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6784946 Eh change -0.4159946E-03 Eh gradient norm : 0.0069340 Eh/α predicted -0.3254987E-03 ( -21.75%) displ. norm : 0.6491741 α lambda -0.4901391E-03 maximum displ.: 0.4093912 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.8113843 -0.167811E+03 0.752E-02 0.29 0.0 T 2 -167.8113637 0.205882E-04 0.624E-02 0.31 1.0 T 3 -167.8113959 -0.322374E-04 0.493E-02 0.29 1.0 T 4 -167.8114074 -0.114644E-04 0.193E-02 0.29 1.0 T 5 -167.8114190 -0.116157E-04 0.469E-03 0.30 2.2 T 6 -167.8114196 -0.604786E-06 0.190E-03 0.30 5.3 T 7 -167.8114196 -0.437597E-07 0.168E-03 0.30 6.0 T 8 -167.8114196 -0.125440E-07 0.639E-04 0.30 15.8 T 9 -167.8114197 -0.632926E-08 0.343E-04 0.30 29.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6789398 Eh change -0.4451657E-03 Eh gradient norm : 0.0080496 Eh/α predicted -0.3483486E-03 ( -21.75%) displ. norm : 0.6482640 α lambda -0.5264962E-03 maximum displ.: 0.4154387 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.8131260 -0.167813E+03 0.779E-02 0.30 0.0 T 2 -167.8131122 0.137714E-04 0.733E-02 0.30 1.0 T 3 -167.8131461 -0.338859E-04 0.462E-02 0.29 1.0 T 4 -167.8131451 0.971545E-06 0.194E-02 0.29 1.0 T 5 -167.8131559 -0.107846E-04 0.712E-03 0.30 1.4 T 6 -167.8131566 -0.697202E-06 0.212E-03 0.30 4.8 T 7 -167.8131567 -0.696996E-07 0.156E-03 0.30 6.5 T 8 -167.8131567 -0.176664E-07 0.758E-04 0.30 13.3 T 9 -167.8131567 -0.776754E-08 0.453E-04 0.30 22.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.065 sec * total energy : -165.6794222 Eh change -0.4823535E-03 Eh gradient norm : 0.0076758 Eh/α predicted -0.3738774E-03 ( -22.49%) displ. norm : 0.6623569 α lambda -0.5707834E-03 maximum displ.: 0.4326352 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.8163422 -0.167816E+03 0.776E-02 0.30 0.0 T 2 -167.8163150 0.272002E-04 0.729E-02 0.29 1.0 T 3 -167.8163598 -0.448011E-04 0.500E-02 0.29 1.0 T 4 -167.8163616 -0.178204E-05 0.252E-02 0.30 1.0 T 5 -167.8163767 -0.151092E-04 0.530E-03 0.29 1.9 T 6 -167.8163777 -0.100667E-05 0.186E-03 0.29 5.4 T 7 -167.8163778 -0.678611E-07 0.162E-03 0.29 6.2 T 8 -167.8163778 -0.198676E-07 0.793E-04 0.29 12.7 T 9 -167.8163778 -0.781637E-08 0.351E-04 0.29 28.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6799340 Eh change -0.5118594E-03 Eh gradient norm : 0.0060141 Eh/α predicted -0.4105986E-03 ( -19.78%) displ. norm : 0.6806083 α lambda -0.5442923E-03 maximum displ.: 0.4491956 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.8183012 -0.167818E+03 0.815E-02 0.30 0.0 T 2 -167.8182294 0.717871E-04 0.819E-02 0.28 1.0 T 3 -167.8183379 -0.108479E-03 0.529E-02 0.29 1.0 T 4 -167.8183238 0.140875E-04 0.296E-02 0.30 1.0 T 5 -167.8183602 -0.363584E-04 0.553E-03 0.29 1.8 T 6 -167.8183618 -0.159205E-05 0.231E-03 0.29 4.4 T 7 -167.8183618 -0.833959E-07 0.163E-03 0.29 6.2 T 8 -167.8183618 -0.111192E-07 0.744E-04 0.29 13.6 T 9 -167.8183619 -0.144131E-07 0.417E-04 0.29 24.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -165.6804204 Eh change -0.4864182E-03 Eh gradient norm : 0.0046677 Eh/α predicted -0.3982165E-03 ( -18.13%) displ. norm : 0.6917422 α lambda -0.4975410E-03 maximum displ.: 0.4589747 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.8188353 -0.167819E+03 0.821E-02 0.29 0.0 T 2 -167.8187444 0.909404E-04 0.794E-02 0.27 1.0 T 3 -167.8188715 -0.127098E-03 0.568E-02 0.29 1.0 T 4 -167.8188539 0.175991E-04 0.309E-02 0.29 1.0 T 5 -167.8189070 -0.531153E-04 0.593E-03 0.28 1.7 T 6 -167.8189089 -0.194856E-05 0.245E-03 0.28 4.1 T 7 -167.8189090 -0.820014E-07 0.158E-03 0.28 6.4 T 8 -167.8189090 -0.135801E-07 0.769E-04 0.28 13.1 T 9 -167.8189090 -0.160093E-07 0.419E-04 0.28 24.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.6808652 Eh change -0.4447077E-03 Eh gradient norm : 0.0039779 Eh/α predicted -0.3678145E-03 ( -17.29%) displ. norm : 0.6553778 α lambda -0.4207114E-03 maximum displ.: 0.4381487 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.8190406 -0.167819E+03 0.776E-02 0.28 0.0 T 2 -167.8189610 0.796232E-04 0.732E-02 0.27 1.0 T 3 -167.8190659 -0.104921E-03 0.553E-02 0.28 1.0 T 4 -167.8190564 0.951583E-05 0.290E-02 0.28 1.0 T 5 -167.8191046 -0.481769E-04 0.590E-03 0.28 1.7 T 6 -167.8191064 -0.185819E-05 0.222E-03 0.28 4.5 T 7 -167.8191065 -0.658375E-07 0.144E-03 0.28 7.0 T 8 -167.8191065 -0.105529E-07 0.734E-04 0.28 13.8 T 9 -167.8191065 -0.166612E-07 0.364E-04 0.28 27.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6812362 Eh change -0.3710224E-03 Eh gradient norm : 0.0036850 Eh/α predicted -0.3007144E-03 ( -18.95%) displ. norm : 0.6151398 α lambda -0.3565106E-03 maximum displ.: 0.4133749 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.8191910 -0.167819E+03 0.717E-02 0.27 0.0 T 2 -167.8191400 0.510207E-04 0.630E-02 0.27 1.0 T 3 -167.8191944 -0.544459E-04 0.536E-02 0.27 1.0 T 4 -167.8192067 -0.122613E-04 0.256E-02 0.27 1.0 T 5 -167.8192384 -0.317653E-04 0.565E-03 0.27 1.8 T 6 -167.8192400 -0.155505E-05 0.191E-03 0.27 5.3 T 7 -167.8192401 -0.561389E-07 0.128E-03 0.27 7.9 T 8 -167.8192401 -0.260394E-08 0.723E-04 0.27 14.0 T 9 -167.8192401 -0.145157E-07 0.291E-04 0.27 34.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6815497 Eh change -0.3135548E-03 Eh gradient norm : 0.0037616 Eh/α predicted -0.2457109E-03 ( -21.64%) displ. norm : 0.6010780 α lambda -0.3273981E-03 maximum displ.: 0.4036187 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.8195713 -0.167820E+03 0.697E-02 0.26 0.0 T 2 -167.8195408 0.305206E-04 0.560E-02 0.26 1.0 T 3 -167.8195534 -0.125821E-04 0.544E-02 0.26 1.0 T 4 -167.8195872 -0.338245E-04 0.228E-02 0.26 1.0 T 5 -167.8196076 -0.203951E-04 0.554E-03 0.26 1.8 T 6 -167.8196089 -0.131033E-05 0.179E-03 0.26 5.7 T 7 -167.8196090 -0.531930E-07 0.123E-03 0.26 8.2 T 8 -167.8196090 -0.134639E-08 0.751E-04 0.26 13.5 T 9 -167.8196090 -0.111658E-07 0.247E-04 0.26 40.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6818361 Eh change -0.2863912E-03 Eh gradient norm : 0.0040246 Eh/α predicted -0.2228476E-03 ( -22.19%) displ. norm : 0.6257717 α lambda -0.3310902E-03 maximum displ.: 0.4147323 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.8198656 -0.167820E+03 0.723E-02 0.25 0.0 T 2 -167.8198414 0.241254E-04 0.520E-02 0.26 1.0 T 3 -167.8198035 0.379145E-04 0.562E-02 0.25 1.0 T 4 -167.8198884 -0.849181E-04 0.216E-02 0.25 1.0 T 5 -167.8198994 -0.110021E-04 0.568E-03 0.26 1.8 T 6 -167.8199004 -0.986394E-06 0.192E-03 0.25 5.3 T 7 -167.8199005 -0.590756E-07 0.137E-03 0.26 7.4 T 8 -167.8199005 -0.411674E-08 0.762E-04 0.26 13.3 T 9 -167.8199005 -0.104093E-07 0.249E-04 0.26 40.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6821242 Eh change -0.2881065E-03 Eh gradient norm : 0.0043913 Eh/α predicted -0.2303722E-03 ( -20.04%) displ. norm : 0.6632855 α lambda -0.3518451E-03 maximum displ.: 0.4278010 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.8201844 -0.167820E+03 0.786E-02 0.24 0.0 T 2 -167.8201530 0.313517E-04 0.522E-02 0.26 1.0 T 3 -167.8199892 0.163845E-03 0.579E-02 0.23 1.0 T 4 -167.8202025 -0.213333E-03 0.197E-02 0.26 1.0 T 5 -167.8202201 -0.176126E-04 0.657E-03 0.25 1.5 T 6 -167.8202207 -0.615452E-06 0.248E-03 0.25 4.1 T 7 -167.8202208 -0.635584E-07 0.151E-03 0.25 6.7 T 8 -167.8202208 -0.137396E-07 0.870E-04 0.25 11.6 T 9 -167.8202208 -0.122452E-07 0.355E-04 0.25 28.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.065 sec * total energy : -165.6824321 Eh change -0.3078589E-03 Eh gradient norm : 0.0045922 Eh/α predicted -0.2533238E-03 ( -17.71%) displ. norm : 0.6888001 α lambda -0.3753847E-03 maximum displ.: 0.4246671 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.8200306 -0.167820E+03 0.819E-02 0.23 0.0 T 2 -167.8199766 0.540259E-04 0.534E-02 0.26 1.0 T 3 -167.8195616 0.415036E-03 0.646E-02 0.21 1.0 T 4 -167.8200089 -0.447299E-03 0.304E-02 0.26 1.0 T 5 -167.8200684 -0.594975E-04 0.784E-03 0.25 1.3 T 6 -167.8200718 -0.338656E-05 0.245E-03 0.24 4.1 T 7 -167.8200719 -0.970627E-07 0.159E-03 0.24 6.4 T 8 -167.8200719 -0.147244E-07 0.111E-03 0.24 9.1 T 9 -167.8200719 -0.116842E-07 0.569E-04 0.24 17.8 T 10 -167.8200719 -0.774705E-08 0.326E-04 0.24 31.0 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6827500 Eh change -0.3179544E-03 Eh gradient norm : 0.0051487 Eh/α predicted -0.2767429E-03 ( -12.96%) displ. norm : 0.6460048 α lambda -0.3637889E-03 maximum displ.: 0.3689870 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.8204932 -0.167820E+03 0.815E-02 0.23 0.0 T 2 -167.8204638 0.293977E-04 0.522E-02 0.25 1.0 T 3 -167.8201101 0.353747E-03 0.667E-02 0.20 1.0 T 4 -167.8204697 -0.359622E-03 0.259E-02 0.25 1.0 T 5 -167.8205162 -0.465080E-04 0.658E-03 0.24 1.5 T 6 -167.8205182 -0.201455E-05 0.223E-03 0.24 4.5 T 7 -167.8205183 -0.762287E-07 0.141E-03 0.24 7.2 T 8 -167.8205183 -0.147257E-07 0.953E-04 0.24 10.6 T 9 -167.8205183 -0.433323E-08 0.431E-04 0.23 23.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6830442 Eh change -0.2941784E-03 Eh gradient norm : 0.0050680 Eh/α predicted -0.2578047E-03 ( -12.36%) displ. norm : 0.6153833 α lambda -0.3250327E-03 maximum displ.: 0.3382314 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.8195429 -0.167820E+03 0.753E-02 0.23 0.0 T 2 -167.8195238 0.191152E-04 0.480E-02 0.24 1.0 T 3 -167.8192565 0.267308E-03 0.619E-02 0.20 1.0 T 4 -167.8195193 -0.262761E-03 0.212E-02 0.25 1.0 T 5 -167.8195594 -0.400868E-04 0.530E-03 0.23 1.9 T 6 -167.8195600 -0.641216E-06 0.242E-03 0.23 4.2 T 7 -167.8195601 -0.127902E-06 0.122E-03 0.23 8.3 T 8 -167.8195602 -0.345649E-07 0.738E-04 0.23 13.7 T 9 -167.8195602 -0.358230E-08 0.421E-04 0.23 24.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.066 sec * total energy : -165.6833155 Eh change -0.2713095E-03 Eh gradient norm : 0.0050064 Eh/α predicted -0.2240676E-03 ( -17.41%) displ. norm : 0.5811050 α lambda -0.3201879E-03 maximum displ.: 0.2970635 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.8204349 -0.167820E+03 0.727E-02 0.23 0.0 T 2 -167.8204260 0.893723E-05 0.485E-02 0.23 1.0 T 3 -167.8203550 0.709279E-04 0.574E-02 0.24 1.0 T 4 -167.8204388 -0.837761E-04 0.214E-02 0.23 1.0 T 5 -167.8204465 -0.764391E-05 0.287E-03 0.23 3.5 T 6 -167.8204467 -0.217089E-06 0.141E-03 0.23 7.2 T 7 -167.8204467 0.792113E-08 0.141E-03 0.23 7.2 T 8 -167.8204467 -0.509545E-07 0.441E-04 0.23 22.9 T 9 -167.8204467 -0.322024E-08 0.266E-04 0.23 37.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6835949 Eh change -0.2793706E-03 Eh gradient norm : 0.0046900 Eh/α predicted -0.2141570E-03 ( -23.34%) displ. norm : 0.6609167 α lambda -0.3865878E-03 maximum displ.: 0.3383833 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.8186164 -0.167819E+03 0.857E-02 0.23 0.0 T 2 -167.8185754 0.410295E-04 0.619E-02 0.22 1.0 T 3 -167.8184805 0.948560E-04 0.649E-02 0.24 1.0 T 4 -167.8186126 -0.132036E-03 0.373E-02 0.22 1.0 T 5 -167.8186462 -0.336109E-04 0.436E-03 0.23 2.3 T 6 -167.8186471 -0.905825E-06 0.236E-03 0.23 4.3 T 7 -167.8186472 -0.103639E-06 0.201E-03 0.23 5.0 T 8 -167.8186474 -0.155492E-06 0.740E-04 0.23 13.6 T 9 -167.8186474 -0.100055E-07 0.391E-04 0.23 25.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6839245 Eh change -0.3296352E-03 Eh gradient norm : 0.0057441 Eh/α predicted -0.2777313E-03 ( -15.75%) displ. norm : 0.6411384 α lambda -0.4592654E-03 maximum displ.: 0.3291412 α in ANC's #1, #6, #2, ... * RMSD in coord.: 1.0883338 α energy gain -0.7257918E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9476724188446095E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010243 0.010270 0.010442 0.010506 0.010709 0.010896 0.010972 0.011056 0.011158 0.011424 Highest eigenvalues 2.192839 2.253289 2.254184 2.261633 2.389761 2.394128 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.8244849 -0.167824E+03 0.909E-02 0.24 0.0 T 2 -167.8241539 0.331067E-03 0.850E-02 0.20 1.0 T 3 -167.8243059 -0.151975E-03 0.627E-02 0.26 1.0 T 4 -167.8245133 -0.207427E-03 0.583E-02 0.22 1.0 T 5 -167.8245669 -0.536534E-04 0.554E-03 0.23 1.8 T 6 -167.8245683 -0.133794E-05 0.384E-03 0.23 2.6 T 7 -167.8245685 -0.273747E-06 0.183E-03 0.23 5.5 T 8 -167.8245685 0.324579E-08 0.846E-04 0.23 11.9 T 9 -167.8245686 -0.432885E-07 0.530E-04 0.23 19.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6842457 Eh change -0.3211274E-03 Eh gradient norm : 0.0072104 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0841840 α lambda -0.1359401E-03 maximum displ.: 0.0388395 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.8229434 -0.167823E+03 0.261E-02 0.22 0.0 T 2 -167.8228709 0.724192E-04 0.310E-02 0.25 1.0 T 3 -167.8229512 -0.802343E-04 0.168E-02 0.22 1.0 T 4 -167.8229646 -0.134663E-04 0.129E-02 0.23 1.0 T 5 -167.8229659 -0.122338E-05 0.312E-03 0.23 3.2 T 6 -167.8229661 -0.203563E-06 0.164E-03 0.23 6.2 T 7 -167.8229661 -0.493428E-07 0.762E-04 0.23 13.2 T 8 -167.8229661 -0.538307E-08 0.305E-04 0.23 33.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6843682 Eh change -0.1224925E-03 Eh gradient norm : 0.0040094 Eh/α predicted -0.7763007E-04 ( -36.62%) displ. norm : 0.2887209 α lambda -0.3589035E-03 maximum displ.: 0.1313948 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.8192241 -0.167819E+03 0.693E-02 0.22 0.0 T 2 -167.8191892 0.348808E-04 0.642E-02 0.24 1.0 T 3 -167.8192078 -0.186026E-04 0.488E-02 0.21 1.0 T 4 -167.8192396 -0.318415E-04 0.161E-02 0.23 1.0 T 5 -167.8192496 -0.999046E-05 0.896E-03 0.22 1.1 T 6 -167.8192530 -0.333674E-05 0.325E-03 0.23 3.1 T 7 -167.8192531 -0.164441E-06 0.281E-03 0.22 3.6 T 8 -167.8192533 -0.142651E-06 0.775E-04 0.22 13.0 T 9 -167.8192533 -0.438858E-07 0.376E-04 0.23 26.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6845326 Eh change -0.1644630E-03 Eh gradient norm : 0.0071706 Eh/α predicted -0.1944110E-03 ( 18.21%) displ. norm : 0.1964801 α lambda -0.2142870E-03 maximum displ.: 0.0948325 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.8198220 -0.167820E+03 0.588E-02 0.22 0.0 T 2 -167.8196188 0.203146E-03 0.634E-02 0.26 1.0 T 3 -167.8198269 -0.208044E-03 0.376E-02 0.21 1.0 T 4 -167.8198891 -0.622021E-04 0.300E-02 0.23 1.0 T 5 -167.8198992 -0.101501E-04 0.701E-03 0.23 1.4 T 6 -167.8198997 -0.454280E-06 0.383E-03 0.23 2.6 T 7 -167.8199001 -0.449281E-06 0.151E-03 0.23 6.7 T 8 -167.8199001 -0.247740E-07 0.772E-04 0.23 13.1 T 9 -167.8199001 0.113147E-09 0.562E-04 0.23 18.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6846711 Eh change -0.1384738E-03 Eh gradient norm : 0.0071448 Eh/α predicted -0.1112811E-03 ( -19.64%) displ. norm : 0.2140392 α lambda -0.1739974E-03 maximum displ.: 0.1113933 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.8217768 -0.167822E+03 0.409E-02 0.22 0.0 T 2 -167.8217666 0.101617E-04 0.273E-02 0.23 1.0 T 3 -167.8216833 0.833193E-04 0.352E-02 0.21 1.0 T 4 -167.8217626 -0.792591E-04 0.159E-02 0.23 1.0 T 5 -167.8217830 -0.204125E-04 0.337E-03 0.23 3.0 T 6 -167.8217832 -0.269794E-06 0.160E-03 0.23 6.3 T 7 -167.8217833 -0.166830E-07 0.697E-04 0.23 14.5 T 8 -167.8217833 -0.854234E-08 0.432E-04 0.23 23.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6848192 Eh change -0.1480986E-03 Eh gradient norm : 0.0053922 Eh/α predicted -0.9098464E-04 ( -38.56%) displ. norm : 0.4100150 α lambda -0.3003495E-03 maximum displ.: 0.2181494 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.8238888 -0.167824E+03 0.741E-02 0.23 0.0 T 2 -167.8238872 0.167332E-05 0.497E-02 0.22 1.0 T 3 -167.8238439 0.432386E-04 0.657E-02 0.23 1.0 T 4 -167.8238923 -0.483719E-04 0.178E-02 0.22 1.0 T 5 -167.8238993 -0.705019E-05 0.483E-03 0.23 2.1 T 6 -167.8238999 -0.587322E-06 0.178E-03 0.23 5.7 T 7 -167.8238999 -0.236834E-07 0.144E-03 0.23 7.0 T 8 -167.8239001 -0.105064E-06 0.602E-04 0.23 16.8 T 9 -167.8239001 -0.204938E-07 0.335E-04 0.23 30.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6850541 Eh change -0.2349286E-03 Eh gradient norm : 0.0042038 Eh/α predicted -0.1754225E-03 ( -25.33%) displ. norm : 0.4625996 α lambda -0.2384164E-03 maximum displ.: 0.2551400 α in ANC's #1, #7, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.8236614 -0.167824E+03 0.800E-02 0.23 0.0 T 2 -167.8236600 0.136124E-05 0.521E-02 0.22 1.0 T 3 -167.8236117 0.482630E-04 0.661E-02 0.23 1.0 T 4 -167.8236654 -0.536995E-04 0.169E-02 0.22 1.0 T 5 -167.8236711 -0.569415E-05 0.475E-03 0.23 2.1 T 6 -167.8236717 -0.571938E-06 0.174E-03 0.22 5.8 T 7 -167.8236717 0.154313E-07 0.160E-03 0.23 6.3 T 8 -167.8236718 -0.152340E-06 0.553E-04 0.22 18.3 T 9 -167.8236719 -0.189155E-07 0.289E-04 0.23 35.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.066 sec * total energy : -165.6852509 Eh change -0.1967637E-03 Eh gradient norm : 0.0047962 Eh/α predicted -0.1447187E-03 ( -26.45%) displ. norm : 0.4221586 α lambda -0.2164511E-03 maximum displ.: 0.2472423 α in ANC's #1, #7, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.8237957 -0.167824E+03 0.671E-02 0.22 0.0 T 2 -167.8237963 -0.618176E-06 0.459E-02 0.22 1.0 T 3 -167.8237865 0.979572E-05 0.538E-02 0.22 1.0 T 4 -167.8238005 -0.139677E-04 0.912E-03 0.22 1.1 T 5 -167.8238023 -0.188097E-05 0.399E-03 0.22 2.5 T 6 -167.8238026 -0.262448E-06 0.116E-03 0.22 8.7 T 7 -167.8238026 0.268721E-07 0.123E-03 0.22 8.2 T 8 -167.8238026 -0.632408E-07 0.473E-04 0.22 21.4 T 9 -167.8238027 -0.153834E-07 0.198E-04 0.22 51.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6854427 Eh change -0.1918413E-03 Eh gradient norm : 0.0044406 Eh/α predicted -0.1275134E-03 ( -33.53%) displ. norm : 0.4487709 α lambda -0.2560575E-03 maximum displ.: 0.2750673 α in ANC's #1, #7, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.8240816 -0.167824E+03 0.660E-02 0.22 0.0 T 2 -167.8240762 0.545566E-05 0.497E-02 0.23 1.0 T 3 -167.8240588 0.173875E-04 0.502E-02 0.21 1.0 T 4 -167.8240682 -0.936698E-05 0.143E-02 0.23 1.0 T 5 -167.8240895 -0.212984E-04 0.497E-03 0.22 2.0 T 6 -167.8240914 -0.192345E-05 0.165E-03 0.22 6.1 T 7 -167.8240914 0.729139E-08 0.128E-03 0.22 7.9 T 8 -167.8240914 -0.664414E-07 0.660E-04 0.22 15.3 T 9 -167.8240915 -0.241420E-07 0.263E-04 0.22 38.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.066 sec * total energy : -165.6856734 Eh change -0.2306576E-03 Eh gradient norm : 0.0043106 Eh/α predicted -0.1538143E-03 ( -33.31%) displ. norm : 0.5133557 α lambda -0.3052167E-03 maximum displ.: 0.3236424 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.8236970 -0.167824E+03 0.712E-02 0.22 0.0 T 2 -167.8236906 0.642681E-05 0.528E-02 0.22 1.0 T 3 -167.8236786 0.119737E-04 0.500E-02 0.21 1.0 T 4 -167.8236859 -0.729371E-05 0.151E-02 0.23 1.0 T 5 -167.8237094 -0.235160E-04 0.611E-03 0.22 1.7 T 6 -167.8237128 -0.343337E-05 0.283E-03 0.22 3.6 T 7 -167.8237130 -0.136750E-06 0.133E-03 0.22 7.6 T 8 -167.8237130 -0.183168E-07 0.644E-04 0.22 15.7 T 9 -167.8237130 -0.371608E-07 0.196E-04 0.22 51.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6859484 Eh change -0.2749841E-03 Eh gradient norm : 0.0051747 Eh/α predicted -0.1928288E-03 ( -29.88%) displ. norm : 0.5444593 α lambda -0.3320475E-03 maximum displ.: 0.3520495 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.8234673 -0.167823E+03 0.723E-02 0.22 0.0 T 2 -167.8234550 0.123300E-04 0.583E-02 0.22 1.0 T 3 -167.8234535 0.152131E-05 0.495E-02 0.21 1.0 T 4 -167.8234353 0.181944E-04 0.237E-02 0.23 1.0 T 5 -167.8234850 -0.497145E-04 0.623E-03 0.22 1.6 T 6 -167.8234878 -0.283379E-05 0.264E-03 0.22 3.8 T 7 -167.8234879 -0.981125E-07 0.126E-03 0.22 8.0 T 8 -167.8234879 -0.112450E-07 0.760E-04 0.22 13.3 T 9 -167.8234879 -0.238430E-07 0.237E-04 0.22 42.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6862424 Eh change -0.2940381E-03 Eh gradient norm : 0.0057599 Eh/α predicted -0.2152407E-03 ( -26.80%) displ. norm : 0.5116756 α lambda -0.3222765E-03 maximum displ.: 0.3400551 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.8235863 -0.167824E+03 0.651E-02 0.22 0.0 T 2 -167.8235758 0.105110E-04 0.489E-02 0.21 1.0 T 3 -167.8235766 -0.805679E-06 0.442E-02 0.22 1.0 T 4 -167.8236001 -0.235232E-04 0.247E-02 0.21 1.0 T 5 -167.8236081 -0.790937E-05 0.446E-03 0.22 2.3 T 6 -167.8236087 -0.597593E-06 0.187E-03 0.21 5.4 T 7 -167.8236084 0.259075E-06 0.211E-03 0.22 4.8 T 8 -167.8236089 -0.520036E-06 0.931E-04 0.22 10.8 T 9 -167.8236090 -0.707938E-07 0.373E-04 0.22 27.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6865303 Eh change -0.2878581E-03 Eh gradient norm : 0.0055693 Eh/α predicted -0.2033296E-03 ( -29.36%) displ. norm : 0.4845344 α lambda -0.3263155E-03 maximum displ.: 0.3311581 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.8241533 -0.167824E+03 0.585E-02 0.21 0.0 T 2 -167.8241417 0.115292E-04 0.445E-02 0.22 1.0 T 3 -167.8241337 0.801466E-05 0.405E-02 0.21 1.0 T 4 -167.8241335 0.239223E-06 0.230E-02 0.23 1.0 T 5 -167.8241703 -0.368428E-04 0.658E-03 0.21 1.5 T 6 -167.8241733 -0.294644E-05 0.326E-03 0.22 3.1 T 7 -167.8241736 -0.358113E-06 0.113E-03 0.21 9.0 T 8 -167.8241737 -0.141539E-07 0.721E-04 0.21 14.0 T 9 -167.8241736 0.612971E-08 0.487E-04 0.21 20.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6868265 Eh change -0.2962199E-03 Eh gradient norm : 0.0046685 Eh/α predicted -0.2014652E-03 ( -31.99%) displ. norm : 0.4773291 α lambda -0.3433409E-03 maximum displ.: 0.3351412 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.8247687 -0.167825E+03 0.561E-02 0.21 0.0 T 2 -167.8247520 0.166986E-04 0.407E-02 0.22 1.0 T 3 -167.8247151 0.369407E-04 0.426E-02 0.20 1.0 T 4 -167.8247540 -0.389905E-04 0.251E-02 0.22 1.0 T 5 -167.8247902 -0.361409E-04 0.851E-03 0.21 1.2 T 6 -167.8247944 -0.417849E-05 0.429E-03 0.21 2.4 T 7 -167.8247955 -0.116844E-05 0.130E-03 0.21 7.8 T 8 -167.8247956 -0.476253E-07 0.776E-04 0.21 13.0 T 9 -167.8247956 -0.645173E-10 0.598E-04 0.21 16.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6871399 Eh change -0.3134008E-03 Eh gradient norm : 0.0039611 Eh/α predicted -0.2107898E-03 ( -32.74%) displ. norm : 0.4810690 α lambda -0.3551455E-03 maximum displ.: 0.3450082 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.8258301 -0.167826E+03 0.542E-02 0.21 0.0 T 2 -167.8258113 0.188256E-04 0.420E-02 0.22 1.0 T 3 -167.8257969 0.143568E-04 0.403E-02 0.20 1.0 T 4 -167.8258106 -0.136790E-04 0.265E-02 0.22 1.0 T 5 -167.8258512 -0.406195E-04 0.101E-02 0.21 1.0 T 6 -167.8258581 -0.686041E-05 0.433E-03 0.21 2.3 T 7 -167.8258594 -0.130022E-05 0.140E-03 0.21 7.2 T 8 -167.8258595 -0.740622E-07 0.802E-04 0.21 12.6 T 9 -167.8258595 -0.499315E-08 0.645E-04 0.21 15.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.6874620 Eh change -0.3221583E-03 Eh gradient norm : 0.0037223 Eh/α predicted -0.2186709E-03 ( -32.12%) displ. norm : 0.4820026 α lambda -0.3450166E-03 maximum displ.: 0.3499176 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.8262311 -0.167826E+03 0.540E-02 0.21 0.0 T 2 -167.8262158 0.153608E-04 0.457E-02 0.21 1.0 T 3 -167.8262371 -0.213053E-04 0.382E-02 0.20 1.0 T 4 -167.8262427 -0.563923E-05 0.242E-02 0.21 1.0 T 5 -167.8262567 -0.140198E-04 0.756E-03 0.20 1.3 T 6 -167.8262588 -0.202505E-05 0.450E-03 0.21 2.2 T 7 -167.8262605 -0.174702E-05 0.151E-03 0.21 6.7 T 8 -167.8262606 -0.138373E-06 0.865E-04 0.21 11.7 T 9 -167.8262607 -0.473903E-07 0.624E-04 0.21 16.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6877771 Eh change -0.3151110E-03 Eh gradient norm : 0.0038791 Eh/α predicted -0.2125897E-03 ( -32.53%) displ. norm : 0.4605676 α lambda -0.3212439E-03 maximum displ.: 0.3376485 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.8271991 -0.167827E+03 0.482E-02 0.20 0.0 T 2 -167.8271854 0.137734E-04 0.455E-02 0.20 1.0 T 3 -167.8272111 -0.257353E-04 0.323E-02 0.21 1.0 T 4 -167.8272025 0.865899E-05 0.221E-02 0.20 1.0 T 5 -167.8272156 -0.131036E-04 0.677E-03 0.21 1.5 T 6 -167.8272184 -0.281781E-05 0.539E-03 0.20 1.9 T 7 -167.8272227 -0.433590E-05 0.116E-03 0.20 8.7 T 8 -167.8272227 -0.705825E-09 0.736E-04 0.21 13.7 T 9 -167.8272227 -0.853737E-08 0.526E-04 0.20 19.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6880719 Eh change -0.2947096E-03 Eh gradient norm : 0.0039044 Eh/α predicted -0.1946958E-03 ( -33.94%) displ. norm : 0.4400378 α lambda -0.3011081E-03 maximum displ.: 0.3237176 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.8269298 -0.167827E+03 0.466E-02 0.20 0.0 T 2 -167.8269137 0.160499E-04 0.456E-02 0.20 1.0 T 3 -167.8269331 -0.194053E-04 0.303E-02 0.21 1.0 T 4 -167.8268972 0.359223E-04 0.250E-02 0.19 1.0 T 5 -167.8269324 -0.352296E-04 0.989E-03 0.21 1.0 T 6 -167.8269468 -0.143881E-04 0.459E-03 0.20 2.2 T 7 -167.8269485 -0.168894E-05 0.995E-04 0.20 10.2 T 8 -167.8269485 0.195181E-07 0.777E-04 0.20 13.0 T 9 -167.8269485 -0.263803E-07 0.457E-04 0.20 22.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6883500 Eh change -0.2781117E-03 Eh gradient norm : 0.0036028 Eh/α predicted -0.1797078E-03 ( -35.38%) displ. norm : 0.4196680 α lambda -0.2904639E-03 maximum displ.: 0.3098958 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.8275761 -0.167828E+03 0.403E-02 0.20 0.0 T 2 -167.8275508 0.253673E-04 0.420E-02 0.19 1.0 T 3 -167.8275660 -0.152111E-04 0.262E-02 0.21 1.0 T 4 -167.8274907 0.752576E-04 0.278E-02 0.18 1.0 T 5 -167.8275757 -0.849990E-04 0.110E-02 0.21 1.0 T 6 -167.8275919 -0.161624E-04 0.355E-03 0.20 2.8 T 7 -167.8275921 -0.192039E-06 0.889E-04 0.20 11.4 T 8 -167.8275920 0.274309E-07 0.731E-04 0.20 13.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.6886201 Eh change -0.2701259E-03 Eh gradient norm : 0.0032491 Eh/α predicted -0.1708118E-03 ( -36.77%) displ. norm : 0.4283452 α lambda -0.2940021E-03 maximum displ.: 0.3172889 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.8271734 -0.167827E+03 0.406E-02 0.20 0.0 T 2 -167.8271461 0.273034E-04 0.407E-02 0.19 1.0 T 3 -167.8271520 -0.584693E-05 0.272E-02 0.21 1.0 T 4 -167.8270541 0.978519E-04 0.309E-02 0.18 1.0 T 5 -167.8271726 -0.118475E-03 0.114E-02 0.20 1.0 T 6 -167.8271883 -0.157643E-04 0.351E-03 0.20 2.9 T 7 -167.8271885 -0.118412E-06 0.902E-04 0.20 11.2 T 8 -167.8271884 0.376203E-07 0.762E-04 0.20 13.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6888941 Eh change -0.2739633E-03 Eh gradient norm : 0.0027295 Eh/α predicted -0.1739741E-03 ( -36.50%) displ. norm : 0.4279892 α lambda -0.2843595E-03 maximum displ.: 0.3190519 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.8268931 -0.167827E+03 0.388E-02 0.19 0.0 T 2 -167.8268886 0.443633E-05 0.360E-02 0.19 1.0 T 3 -167.8268947 -0.604507E-05 0.237E-02 0.20 1.0 T 4 -167.8268487 0.459608E-04 0.226E-02 0.18 1.0 T 5 -167.8268884 -0.396359E-04 0.101E-02 0.20 1.0 T 6 -167.8269040 -0.156760E-04 0.396E-03 0.19 2.6 T 7 -167.8269047 -0.684377E-06 0.821E-04 0.19 12.3 T 8 -167.8269047 0.299343E-07 0.694E-04 0.20 14.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6891576 Eh change -0.2635308E-03 Eh gradient norm : 0.0023079 Eh/α predicted -0.1682256E-03 ( -36.16%) displ. norm : 0.4225628 α lambda -0.2659999E-03 maximum displ.: 0.3178452 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.8266393 -0.167827E+03 0.377E-02 0.19 0.0 T 2 -167.8266391 0.115439E-06 0.326E-02 0.19 1.0 T 3 -167.8266443 -0.514501E-05 0.221E-02 0.19 1.0 T 4 -167.8266284 0.159085E-04 0.167E-02 0.20 1.0 T 5 -167.8266415 -0.131479E-04 0.742E-03 0.19 1.4 T 6 -167.8266471 -0.554590E-05 0.398E-03 0.19 2.5 T 7 -167.8266489 -0.177803E-05 0.793E-04 0.19 12.7 T 8 -167.8266489 -0.171994E-08 0.580E-04 0.19 17.4 T 9 -167.8266489 -0.182477E-07 0.349E-04 0.19 29.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6893999 Eh change -0.2422604E-03 Eh gradient norm : 0.0024476 Eh/α predicted -0.1567528E-03 ( -35.30%) displ. norm : 0.3997177 α lambda -0.2340458E-03 maximum displ.: 0.3043095 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.8261961 -0.167826E+03 0.372E-02 0.19 0.0 T 2 -167.8261488 0.472790E-04 0.357E-02 0.20 1.0 T 3 -167.8260896 0.592571E-04 0.310E-02 0.17 1.0 T 4 -167.8260588 0.308044E-04 0.333E-02 0.21 1.0 T 5 -167.8262040 -0.145236E-03 0.619E-03 0.19 1.6 T 6 -167.8262081 -0.404114E-05 0.278E-03 0.19 3.6 T 7 -167.8262081 -0.103306E-07 0.112E-03 0.19 9.0 T 8 -167.8262082 -0.902551E-07 0.634E-04 0.19 15.9 T 9 -167.8262082 0.143316E-08 0.388E-04 0.19 26.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6896116 Eh change -0.2117013E-03 Eh gradient norm : 0.0023976 Eh/α predicted -0.1357226E-03 ( -35.89%) displ. norm : 0.3512514 α lambda -0.1904781E-03 maximum displ.: 0.2722038 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.8262929 -0.167826E+03 0.326E-02 0.18 0.0 T 2 -167.8262481 0.448068E-04 0.333E-02 0.20 1.0 T 3 -167.8262081 0.400410E-04 0.270E-02 0.17 1.0 T 4 -167.8261798 0.282847E-04 0.297E-02 0.21 1.0 T 5 -167.8262984 -0.118680E-03 0.563E-03 0.19 1.8 T 6 -167.8263027 -0.422305E-05 0.221E-03 0.19 4.6 T 7 -167.8263026 0.691680E-07 0.105E-03 0.19 9.6 T 8 -167.8263027 -0.102267E-06 0.573E-04 0.19 17.6 T 9 -167.8263027 -0.380331E-08 0.346E-04 0.19 29.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6897895 Eh change -0.1779341E-03 Eh gradient norm : 0.0022474 Eh/α predicted -0.1069940E-03 ( -39.87%) displ. norm : 0.3149906 α lambda -0.1688775E-03 maximum displ.: 0.2487897 α in ANC's #1, #3, #4, ... * RMSD in coord.: 0.8676516 α energy gain -0.5864954E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9060798342486302E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010042 0.010229 0.010301 0.010408 0.010579 0.010839 0.010875 0.011055 0.011113 0.011236 0.011617 Highest eigenvalues 2.184218 2.252983 2.257410 2.259239 2.388067 2.396685 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.8265518 -0.167827E+03 0.313E-02 0.18 0.0 T 2 -167.8264405 0.111297E-03 0.359E-02 0.20 1.0 T 3 -167.8264122 0.283180E-04 0.312E-02 0.17 1.0 T 4 -167.8265051 -0.928615E-04 0.251E-02 0.20 1.0 T 5 -167.8265622 -0.570922E-04 0.585E-03 0.19 1.7 T 6 -167.8265664 -0.419116E-05 0.231E-03 0.19 4.4 T 7 -167.8265664 -0.220213E-07 0.936E-04 0.19 10.8 T 8 -167.8265665 -0.622398E-07 0.536E-04 0.18 18.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.6899501 Eh change -0.1606026E-03 Eh gradient norm : 0.0020956 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0719888 α lambda -0.4283773E-05 maximum displ.: 0.0622260 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.8274834 -0.167827E+03 0.102E-02 0.18 0.0 T 2 -167.8274833 0.137713E-06 0.863E-03 0.19 1.2 T 3 -167.8274832 0.115311E-06 0.744E-03 0.18 1.4 T 4 -167.8274799 0.326917E-05 0.457E-03 0.19 2.2 T 5 -167.8274826 -0.272595E-05 0.287E-03 0.18 3.5 T 6 -167.8274840 -0.131843E-05 0.372E-04 0.18 27.1 T 7 -167.8274840 -0.508052E-08 0.203E-04 0.18 49.9 T 8 -167.8274840 -0.591399E-09 0.115E-04 0.18 88.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6900105 Eh change -0.6043407E-04 Eh gradient norm : 0.0013319 Eh/α predicted -0.3212933E-04 ( -46.84%) displ. norm : 0.2390619 α lambda -0.1268093E-03 maximum displ.: 0.1801667 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -167.8290315 -0.167829E+03 0.382E-02 0.19 0.0 T 2 -167.8290213 0.102143E-04 0.317E-02 0.18 1.0 T 3 -167.8289827 0.386110E-04 0.339E-02 0.20 1.0 T 4 -167.8289048 0.779320E-04 0.287E-02 0.17 1.0 T 5 -167.8290184 -0.113633E-03 0.102E-02 0.19 1.0 T 6 -167.8290386 -0.201587E-04 0.203E-03 0.18 5.0 T 7 -167.8290387 -0.109237E-06 0.101E-03 0.18 10.0 T 8 -167.8290387 0.833722E-08 0.673E-04 0.18 15.0 T 9 -167.8290387 -0.197008E-07 0.436E-04 0.18 23.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6901716 Eh change -0.1610817E-03 Eh gradient norm : 0.0019584 Eh/α predicted -0.6501594E-04 ( -59.64%) displ. norm : 0.3827015 α lambda -0.1783333E-03 maximum displ.: 0.2778176 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -167.8289488 -0.167829E+03 0.737E-02 0.17 0.0 T 2 -167.8279551 0.993709E-03 0.969E-02 0.25 1.0 T 3 -167.8286539 -0.698779E-03 0.630E-02 0.16 1.0 T 4 -167.8289763 -0.322381E-03 0.505E-02 0.20 1.0 T 5 -167.8291139 -0.137591E-03 0.153E-02 0.18 1.0 T 6 -167.8291138 0.449454E-07 0.660E-03 0.19 1.5 T 7 -167.8291199 -0.603536E-05 0.299E-03 0.18 3.4 T 8 -167.8291201 -0.270586E-06 0.221E-03 0.18 4.6 T 9 -167.8291206 -0.523157E-06 0.941E-04 0.18 10.7 T 10 -167.8291207 -0.273851E-07 0.452E-04 0.18 22.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6903253 Eh change -0.1536986E-03 Eh gradient norm : 0.0046077 Eh/α predicted -0.9497138E-04 ( -38.21%) displ. norm : 0.2126340 α lambda -0.1684851E-03 maximum displ.: 0.1558553 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -167.8289065 -0.167829E+03 0.366E-02 0.18 0.0 T 2 -167.8288955 0.110217E-04 0.315E-02 0.18 1.0 T 3 -167.8288644 0.310519E-04 0.305E-02 0.19 1.0 T 4 -167.8287538 0.110608E-03 0.318E-02 0.17 1.0 T 5 -167.8288965 -0.142747E-03 0.992E-03 0.19 1.0 T 6 -167.8289135 -0.169069E-04 0.268E-03 0.18 3.8 T 7 -167.8289135 -0.260208E-07 0.109E-03 0.18 9.3 T 8 -167.8289133 0.136408E-06 0.106E-03 0.18 9.6 T 9 -167.8289135 -0.174653E-06 0.342E-04 0.18 29.6 T 10 -167.8289135 -0.548536E-08 0.117E-04 0.18 86.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6904663 Eh change -0.1409715E-03 Eh gradient norm : 0.0032156 Eh/α predicted -0.8805259E-04 ( -37.54%) displ. norm : 0.2473443 α lambda -0.1668165E-03 maximum displ.: 0.1848019 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -167.8292062 -0.167829E+03 0.381E-02 0.19 0.0 T 2 -167.8288999 0.306307E-03 0.485E-02 0.16 1.0 T 3 -167.8289711 -0.712282E-04 0.413E-02 0.21 1.0 T 4 -167.8292251 -0.253976E-03 0.228E-02 0.18 1.0 T 5 -167.8292246 0.501946E-06 0.653E-03 0.18 1.5 T 6 -167.8292277 -0.311556E-05 0.304E-03 0.18 3.3 T 7 -167.8292281 -0.384097E-06 0.184E-03 0.18 5.5 T 8 -167.8292284 -0.319493E-06 0.830E-04 0.18 12.2 T 9 -167.8292285 -0.764515E-07 0.408E-04 0.18 24.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6906064 Eh change -0.1401591E-03 Eh gradient norm : 0.0026064 Eh/α predicted -0.8851476E-04 ( -36.85%) displ. norm : 0.2562384 α lambda -0.1559171E-03 maximum displ.: 0.1918550 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -167.8295044 -0.167830E+03 0.376E-02 0.18 0.0 T 2 -167.8293869 0.117551E-03 0.347E-02 0.17 1.0 T 3 -167.8292063 0.180576E-03 0.426E-02 0.21 1.0 T 4 -167.8294906 -0.284285E-03 0.280E-02 0.18 1.0 T 5 -167.8295147 -0.241614E-04 0.659E-03 0.18 1.5 T 6 -167.8295166 -0.188497E-05 0.338E-03 0.18 3.0 T 7 -167.8295171 -0.459988E-06 0.158E-03 0.18 6.4 T 8 -167.8295173 -0.271986E-06 0.820E-04 0.18 12.3 T 9 -167.8295174 -0.564629E-07 0.559E-04 0.18 18.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6907480 Eh change -0.1415521E-03 Eh gradient norm : 0.0025708 Eh/α predicted -0.8307776E-04 ( -41.31%) displ. norm : 0.2866583 α lambda -0.1848318E-03 maximum displ.: 0.2115968 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -167.8295181 -0.167830E+03 0.383E-02 0.18 0.0 T 2 -167.8294803 0.378500E-04 0.344E-02 0.17 1.0 T 3 -167.8293988 0.814596E-04 0.334E-02 0.20 1.0 T 4 -167.8292203 0.178559E-03 0.435E-02 0.16 1.0 T 5 -167.8295120 -0.291694E-03 0.123E-02 0.19 1.0 T 6 -167.8295245 -0.125791E-04 0.396E-03 0.18 2.5 T 7 -167.8295266 -0.207125E-05 0.110E-03 0.18 9.2 T 8 -167.8295267 -0.685160E-07 0.806E-04 0.18 12.5 T 9 -167.8295267 0.781213E-08 0.443E-04 0.18 22.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6909240 Eh change -0.1759969E-03 Eh gradient norm : 0.0028316 Eh/α predicted -0.1000119E-03 ( -43.17%) displ. norm : 0.3632147 α lambda -0.2452777E-03 maximum displ.: 0.2637497 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -167.8290326 -0.167829E+03 0.481E-02 0.17 0.0 T 2 -167.8290159 0.166554E-04 0.458E-02 0.18 1.0 T 3 -167.8289835 0.324289E-04 0.382E-02 0.17 1.0 T 4 -167.8287598 0.223736E-03 0.419E-02 0.21 1.0 T 5 -167.8290354 -0.275588E-03 0.985E-03 0.17 1.0 T 6 -167.8290409 -0.553890E-05 0.460E-03 0.18 2.2 T 7 -167.8290436 -0.270508E-05 0.100E-03 0.18 10.1 T 8 -167.8290436 -0.764348E-08 0.849E-04 0.18 11.9 T 9 -167.8290436 0.137071E-07 0.458E-04 0.18 22.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6911558 Eh change -0.2318310E-03 Eh gradient norm : 0.0026596 Eh/α predicted -0.1388187E-03 ( -40.12%) displ. norm : 0.4395297 α lambda -0.2838701E-03 maximum displ.: 0.3170370 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -167.8279938 -0.167828E+03 0.576E-02 0.17 0.0 T 2 -167.8279474 0.464373E-04 0.565E-02 0.18 1.0 T 3 -167.8278515 0.959028E-04 0.491E-02 0.16 1.0 T 4 -167.8274489 0.402525E-03 0.592E-02 0.22 1.0 T 5 -167.8280085 -0.559569E-03 0.113E-02 0.17 1.0 T 6 -167.8280068 0.165817E-05 0.560E-03 0.18 1.8 T 7 -167.8280106 -0.379019E-05 0.136E-03 0.17 7.4 T 8 -167.8280107 -0.717395E-07 0.104E-03 0.17 9.7 T 9 -167.8280107 0.153499E-07 0.515E-04 0.17 19.6 T 10 -167.8280107 -0.153952E-07 0.308E-04 0.17 32.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6914182 Eh change -0.2624257E-03 Eh gradient norm : 0.0028259 Eh/α predicted -0.1693566E-03 ( -35.46%) displ. norm : 0.4535768 α lambda -0.2706428E-03 maximum displ.: 0.3268632 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -167.8271711 -0.167827E+03 0.576E-02 0.17 0.0 T 2 -167.8271178 0.533272E-04 0.541E-02 0.18 1.0 T 3 -167.8269346 0.183107E-03 0.543E-02 0.15 1.0 T 4 -167.8265494 0.385197E-03 0.638E-02 0.22 1.0 T 5 -167.8271853 -0.635820E-03 0.122E-02 0.17 1.0 T 6 -167.8271827 0.255527E-05 0.612E-03 0.17 1.7 T 7 -167.8271878 -0.508084E-05 0.152E-03 0.17 6.6 T 8 -167.8271879 -0.128128E-06 0.109E-03 0.17 9.3 T 9 -167.8271879 -0.195470E-08 0.484E-04 0.17 20.9 T 10 -167.8271879 -0.557404E-08 0.300E-04 0.17 33.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6916701 Eh change -0.2518519E-03 Eh gradient norm : 0.0031621 Eh/α predicted -0.1631640E-03 ( -35.21%) displ. norm : 0.4441674 α lambda -0.2567426E-03 maximum displ.: 0.3203052 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -167.8268752 -0.167827E+03 0.547E-02 0.16 0.0 T 2 -167.8267824 0.927782E-04 0.483E-02 0.18 1.0 T 3 -167.8260574 0.725021E-03 0.740E-02 0.14 1.0 T 4 -167.8263857 -0.328251E-03 0.618E-02 0.21 1.0 T 5 -167.8268798 -0.494168E-03 0.149E-02 0.17 1.0 T 6 -167.8268778 0.206149E-05 0.888E-03 0.17 1.1 T 7 -167.8268907 -0.129722E-04 0.292E-03 0.17 3.5 T 8 -167.8268920 -0.121219E-05 0.122E-03 0.17 8.3 T 9 -167.8268920 -0.234773E-07 0.518E-04 0.17 19.5 T 10 -167.8268920 -0.602631E-08 0.256E-04 0.17 39.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6919108 Eh change -0.2407290E-03 Eh gradient norm : 0.0033457 Eh/α predicted -0.1536979E-03 ( -36.15%) displ. norm : 0.4532906 α lambda -0.2631571E-03 maximum displ.: 0.3277945 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -167.8270023 -0.167827E+03 0.548E-02 0.16 0.0 T 2 -167.8268073 0.194974E-03 0.489E-02 0.19 1.0 T 3 -167.8246605 0.214683E-02 0.110E-01 0.12 1.0 T 4 -167.8267856 -0.212507E-02 0.529E-02 0.19 1.0 T 5 -167.8269920 -0.206414E-03 0.179E-02 0.17 1.0 T 6 -167.8269921 -0.124828E-06 0.126E-02 0.17 1.0 T 7 -167.8270196 -0.274613E-04 0.546E-03 0.17 1.9 T 8 -167.8270245 -0.492914E-05 0.149E-03 0.17 6.8 T 9 -167.8270246 -0.124607E-06 0.722E-04 0.17 14.0 T 10 -167.8270246 0.313571E-08 0.366E-04 0.17 27.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6921581 Eh change -0.2472354E-03 Eh gradient norm : 0.0031384 Eh/α predicted -0.1586160E-03 ( -35.84%) displ. norm : 0.4901830 α lambda -0.2814638E-03 maximum displ.: 0.3564329 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -167.8272753 -0.167827E+03 0.590E-02 0.16 0.0 T 2 -167.8269387 0.336645E-03 0.550E-02 0.19 1.0 T 3 -167.8232870 0.365168E-02 0.140E-01 0.11 1.0 T 4 -167.8271652 -0.387823E-02 0.496E-02 0.18 1.0 T 5 -167.8272250 -0.597400E-04 0.225E-02 0.18 1.0 T 6 -167.8272608 -0.358870E-04 0.154E-02 0.17 1.0 T 7 -167.8272970 -0.361440E-04 0.800E-03 0.17 1.3 T 8 -167.8273076 -0.106334E-04 0.208E-03 0.16 4.8 T 9 -167.8273082 -0.585716E-06 0.105E-03 0.16 9.6 T 10 -167.8273082 0.535153E-07 0.699E-04 0.16 14.5 T 11 -167.8273082 -0.398200E-07 0.456E-04 0.16 22.2 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.066 sec * total energy : -165.6924167 Eh change -0.2586133E-03 Eh gradient norm : 0.0025842 Eh/α predicted -0.1745506E-03 ( -32.51%) displ. norm : 0.5035440 α lambda -0.2633265E-03 maximum displ.: 0.3703388 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -167.8275609 -0.167828E+03 0.602E-02 0.15 0.0 T 2 -167.8270382 0.522661E-03 0.625E-02 0.20 1.0 T 3 -167.8239573 0.308090E-02 0.134E-01 0.11 1.0 T 4 -167.8274925 -0.353519E-02 0.480E-02 0.18 1.0 T 5 -167.8274822 0.103158E-04 0.251E-02 0.18 1.0 T 6 -167.8275697 -0.875026E-04 0.144E-02 0.17 1.0 T 7 -167.8275971 -0.273627E-04 0.753E-03 0.16 1.3 T 8 -167.8276069 -0.984689E-05 0.152E-03 0.16 6.6 T 9 -167.8276071 -0.159177E-06 0.810E-04 0.16 12.5 T 10 -167.8276070 0.608750E-07 0.957E-04 0.16 10.6 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6926466 Eh change -0.2299563E-03 Eh gradient norm : 0.0019229 Eh/α predicted -0.1650504E-03 ( -28.23%) displ. norm : 0.6788720 α lambda -0.1949611E-03 maximum displ.: 0.5084613 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -167.8279483 -0.167828E+03 0.796E-02 0.15 0.0 T 2 -167.8269811 0.967193E-03 0.844E-02 0.21 1.0 T 3 -167.8207460 0.623507E-02 0.189E-01 0.09 1.0 T 4 -167.8277703 -0.702423E-02 0.664E-02 0.18 1.0 T 5 -167.8276898 0.804434E-04 0.418E-02 0.19 1.0 T 6 -167.8279106 -0.220764E-03 0.270E-02 0.17 1.0 T 7 -167.8279893 -0.786763E-04 0.167E-02 0.17 1.0 T 8 -167.8280380 -0.487424E-04 0.481E-03 0.16 2.1 T 9 -167.8280406 -0.263185E-05 0.251E-03 0.16 4.0 T 10 -167.8280407 -0.858100E-07 0.224E-03 0.16 4.5 T 11 -167.8280413 -0.531573E-06 0.931E-04 0.16 10.8 T 12 -167.8280414 -0.155577E-06 0.175E-04 0.16 57.9 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.066 sec * total energy : -165.6928672 Eh change -0.2205732E-03 Eh gradient norm : 0.0015397 Eh/α predicted -0.1174480E-03 ( -46.75%) displ. norm : 0.3630117 α lambda -0.7063201E-04 maximum displ.: 0.2820983 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -167.8292455 -0.167829E+03 0.401E-02 0.15 0.0 T 2 -167.8285080 0.737474E-03 0.652E-02 0.20 1.0 T 3 -167.8289347 -0.426686E-03 0.470E-02 0.14 1.0 T 4 -167.8292795 -0.344784E-03 0.247E-02 0.16 1.0 T 5 -167.8292724 0.712075E-05 0.101E-02 0.16 1.0 T 6 -167.8292928 -0.204125E-04 0.254E-03 0.16 4.0 T 7 -167.8292929 -0.109173E-06 0.153E-03 0.16 6.6 T 8 -167.8292929 -0.185002E-07 0.680E-04 0.16 14.9 T 9 -167.8292930 -0.430415E-07 0.380E-04 0.16 26.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6929504 Eh change -0.8315580E-04 Eh gradient norm : 0.0017768 Eh/α predicted -0.3738819E-04 ( -55.04%) displ. norm : 0.2271693 α lambda -0.4530306E-04 maximum displ.: 0.1794285 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -167.8299765 -0.167830E+03 0.248E-02 0.15 0.0 T 2 -167.8298483 0.128261E-03 0.288E-02 0.17 1.0 T 3 -167.8294940 0.354234E-03 0.506E-02 0.13 1.0 T 4 -167.8299769 -0.482849E-03 0.122E-02 0.16 1.0 T 5 -167.8299800 -0.307597E-05 0.485E-03 0.16 2.1 T 6 -167.8299831 -0.318252E-05 0.235E-03 0.16 4.3 T 7 -167.8299838 -0.655863E-06 0.919E-04 0.16 11.0 T 8 -167.8299838 -0.136133E-07 0.329E-04 0.15 30.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6929986 Eh change -0.4822656E-04 Eh gradient norm : 0.0021212 Eh/α predicted -0.2317203E-04 ( -51.95%) displ. norm : 0.1145506 α lambda -0.3670847E-04 maximum displ.: 0.0885381 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -167.8298954 -0.167830E+03 0.114E-02 0.15 0.0 T 2 -167.8298392 0.561906E-04 0.186E-02 0.16 1.0 T 3 -167.8298603 -0.210031E-04 0.148E-02 0.15 1.0 T 4 -167.8298939 -0.336757E-04 0.717E-03 0.16 1.4 T 5 -167.8298977 -0.372373E-05 0.256E-03 0.15 3.9 T 6 -167.8298979 -0.237204E-06 0.864E-04 0.15 11.7 T 7 -167.8298980 -0.892229E-07 0.303E-04 0.15 33.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -165.6930312 Eh change -0.3258408E-04 Eh gradient norm : 0.0012970 Eh/α predicted -0.1859708E-04 ( -42.93%) displ. norm : 0.2132995 α lambda -0.4435721E-04 maximum displ.: 0.1546734 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -167.8299248 -0.167830E+03 0.217E-02 0.15 0.0 T 2 -167.8298925 0.323921E-04 0.210E-02 0.16 1.0 T 3 -167.8296405 0.251907E-03 0.404E-02 0.14 1.0 T 4 -167.8298324 -0.191828E-03 0.239E-02 0.17 1.0 T 5 -167.8299274 -0.950269E-04 0.484E-03 0.15 2.1 T 6 -167.8299278 -0.402828E-06 0.212E-03 0.15 4.8 T 7 -167.8299282 -0.418141E-06 0.881E-04 0.15 11.5 T 8 -167.8299283 -0.110538E-06 0.374E-04 0.15 27.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6930824 Eh change -0.5123022E-04 Eh gradient norm : 0.0015758 Eh/α predicted -0.2262786E-04 ( -55.83%) displ. norm : 0.1842177 α lambda -0.2941261E-04 maximum displ.: 0.1305575 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -167.8295099 -0.167830E+03 0.194E-02 0.15 0.0 T 2 -167.8295044 0.558715E-05 0.142E-02 0.15 1.0 T 3 -167.8293825 0.121900E-03 0.262E-02 0.17 1.0 T 4 -167.8293783 0.412920E-05 0.289E-02 0.14 1.0 T 5 -167.8295113 -0.132963E-03 0.319E-03 0.15 3.2 T 6 -167.8295115 -0.176422E-06 0.152E-03 0.15 6.6 T 7 -167.8295116 -0.142240E-06 0.506E-04 0.15 20.0 T 8 -167.8295116 -0.684474E-08 0.364E-04 0.15 27.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6931188 Eh change -0.3640030E-04 Eh gradient norm : 0.0014131 Eh/α predicted -0.1493143E-04 ( -58.98%) displ. norm : 0.1712032 α lambda -0.2683417E-04 maximum displ.: 0.1140807 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -167.8298384 -0.167830E+03 0.212E-02 0.16 0.0 T 2 -167.8297021 0.136368E-03 0.289E-02 0.14 1.0 T 3 -167.8296646 0.374309E-04 0.315E-02 0.17 1.0 T 4 -167.8298394 -0.174807E-03 0.152E-02 0.15 1.0 T 5 -167.8298427 -0.329795E-05 0.286E-03 0.15 3.5 T 6 -167.8298430 -0.231418E-06 0.149E-03 0.15 6.8 T 7 -167.8298432 -0.244382E-06 0.632E-04 0.15 16.0 T 8 -167.8298433 -0.331215E-07 0.313E-04 0.15 32.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6931520 Eh change -0.3318961E-04 Eh gradient norm : 0.0013154 Eh/α predicted -0.1359266E-04 ( -59.05%) displ. norm : 0.2045719 α lambda -0.3197944E-04 maximum displ.: 0.1293356 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -167.8297240 -0.167830E+03 0.276E-02 0.16 0.0 T 2 -167.8290321 0.691953E-03 0.604E-02 0.13 1.0 T 3 -167.8296120 -0.579904E-03 0.296E-02 0.17 1.0 T 4 -167.8297308 -0.118822E-03 0.206E-02 0.16 1.0 T 5 -167.8297358 -0.502602E-05 0.563E-03 0.16 1.8 T 6 -167.8297399 -0.408740E-05 0.227E-03 0.16 4.4 T 7 -167.8297400 -0.880900E-07 0.126E-03 0.16 8.0 T 8 -167.8297403 -0.282044E-06 0.404E-04 0.15 25.0 T 9 -167.8297403 -0.267949E-08 0.301E-04 0.15 33.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.6931923 Eh change -0.4034507E-04 Eh gradient norm : 0.0011083 Eh/α predicted -0.1628830E-04 ( -59.63%) displ. norm : 0.2536633 α lambda -0.3807383E-04 maximum displ.: 0.1521535 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -167.8291760 -0.167829E+03 0.355E-02 0.16 0.0 T 2 -167.8286141 0.561837E-03 0.575E-02 0.13 1.0 T 3 -167.8288288 -0.214722E-03 0.467E-02 0.18 1.0 T 4 -167.8291789 -0.350047E-03 0.276E-02 0.16 1.0 T 5 -167.8291701 0.874823E-05 0.109E-02 0.16 1.0 T 6 -167.8291896 -0.194759E-04 0.413E-03 0.16 2.4 T 7 -167.8291909 -0.123584E-05 0.205E-03 0.16 4.9 T 8 -167.8291916 -0.747787E-06 0.622E-04 0.16 16.2 T 9 -167.8291916 -0.209273E-07 0.416E-04 0.16 24.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.066 sec * total energy : -165.6932414 Eh change -0.4908657E-04 Eh gradient norm : 0.0013926 Eh/α predicted -0.1958324E-04 ( -60.10%) displ. norm : 0.3227231 α lambda -0.4733832E-04 maximum displ.: 0.1857240 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -167.8295245 -0.167830E+03 0.450E-02 0.16 0.0 T 2 -167.8282541 0.127039E-02 0.850E-02 0.12 1.0 T 3 -167.8291598 -0.905750E-03 0.504E-02 0.18 1.0 T 4 -167.8295361 -0.376326E-03 0.357E-02 0.16 1.0 T 5 -167.8295019 0.342160E-04 0.162E-02 0.17 1.0 T 6 -167.8295461 -0.441321E-04 0.709E-03 0.16 1.4 T 7 -167.8295507 -0.463233E-05 0.387E-03 0.16 2.6 T 8 -167.8295535 -0.280059E-05 0.871E-04 0.16 11.6 T 9 -167.8295535 -0.175997E-07 0.562E-04 0.16 18.0 T 10 -167.8295535 -0.121285E-07 0.261E-04 0.16 38.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6933008 Eh change -0.5941751E-04 Eh gradient norm : 0.0015108 Eh/α predicted -0.2476563E-04 ( -58.32%) displ. norm : 0.3772826 α lambda -0.5292994E-04 maximum displ.: 0.2172765 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -167.8292108 -0.167829E+03 0.502E-02 0.16 0.0 T 2 -167.8280777 0.113305E-02 0.837E-02 0.13 1.0 T 3 -167.8286511 -0.573390E-03 0.606E-02 0.19 1.0 T 4 -167.8292297 -0.578619E-03 0.385E-02 0.16 1.0 T 5 -167.8291718 0.579519E-04 0.185E-02 0.17 1.0 T 6 -167.8292304 -0.585961E-04 0.798E-03 0.16 1.3 T 7 -167.8292366 -0.625243E-05 0.407E-03 0.16 2.5 T 8 -167.8292396 -0.301439E-05 0.749E-04 0.16 13.5 T 9 -167.8292397 -0.266222E-07 0.487E-04 0.16 20.8 T 10 -167.8292397 -0.561303E-08 0.353E-04 0.16 28.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.066 sec * total energy : -165.6933679 Eh change -0.6702030E-04 Eh gradient norm : 0.0017582 Eh/α predicted -0.2814165E-04 ( -58.01%) displ. norm : 0.4549453 α lambda -0.6335491E-04 maximum displ.: 0.2596966 α in ANC's #1, #5, #7, ... * RMSD in coord.: 0.6915590 α energy gain -0.3578368E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9194460703914168E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010211 0.010278 0.010371 0.010568 0.010719 0.010843 0.010915 0.011109 0.011180 0.011571 Highest eigenvalues 2.177403 2.249422 2.254598 2.256190 2.385681 2.393848 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -167.8289786 -0.167829E+03 0.569E-02 0.16 0.0 T 2 -167.8287274 0.251183E-03 0.542E-02 0.14 1.0 T 3 -167.8280044 0.722994E-03 0.779E-02 0.21 1.0 T 4 -167.8288762 -0.871729E-03 0.445E-02 0.15 1.0 T 5 -167.8289087 -0.324797E-04 0.203E-02 0.17 1.0 T 6 -167.8289885 -0.798637E-04 0.693E-03 0.16 1.5 T 7 -167.8289912 -0.270024E-05 0.380E-03 0.16 2.7 T 8 -167.8289938 -0.261505E-05 0.971E-04 0.16 10.4 T 9 -167.8289939 -0.103621E-06 0.510E-04 0.16 19.8 T 10 -167.8289939 -0.356783E-08 0.344E-04 0.16 29.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6934499 Eh change -0.8201213E-04 Eh gradient norm : 0.0016759 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0603889 α lambda -0.2754430E-05 maximum displ.: 0.0280696 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -167.8303771 -0.167830E+03 0.127E-02 0.16 0.0 T 2 -167.8302559 0.121203E-03 0.259E-02 0.17 1.0 T 3 -167.8303474 -0.915367E-04 0.148E-02 0.15 1.0 T 4 -167.8303784 -0.309213E-04 0.799E-03 0.16 1.3 T 5 -167.8303828 -0.449190E-05 0.399E-03 0.16 2.5 T 6 -167.8303827 0.117996E-06 0.133E-03 0.16 7.6 T 7 -167.8303830 -0.298350E-06 0.355E-04 0.16 28.4 T 8 -167.8303830 0.402883E-08 0.302E-04 0.16 33.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6934809 Eh change -0.3101521E-04 Eh gradient norm : 0.0008628 Eh/α predicted -0.1274739E-04 ( -58.90%) displ. norm : 0.2557534 α lambda -0.7941591E-04 maximum displ.: 0.1139256 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -167.8323828 -0.167832E+03 0.450E-02 0.15 0.0 T 2 -167.8315055 0.877349E-03 0.748E-02 0.20 1.0 T 3 -167.8318407 -0.335237E-03 0.587E-02 0.13 1.0 T 4 -167.8323346 -0.493878E-03 0.340E-02 0.17 1.0 T 5 -167.8324367 -0.102109E-03 0.111E-02 0.16 1.0 T 6 -167.8324436 -0.694836E-05 0.648E-03 0.16 1.6 T 7 -167.8324485 -0.483660E-05 0.233E-03 0.16 4.3 T 8 -167.8324489 -0.467813E-06 0.111E-03 0.16 9.1 T 9 -167.8324490 -0.916036E-07 0.749E-04 0.16 13.5 T 10 -167.8324490 -0.122188E-08 0.372E-04 0.16 27.2 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6935511 Eh change -0.7026689E-04 Eh gradient norm : 0.0034868 Eh/α predicted -0.4087002E-04 ( -41.84%) displ. norm : 0.2368045 α lambda -0.9780421E-04 maximum displ.: 0.1086548 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -167.8317529 -0.167832E+03 0.515E-02 0.14 0.0 T 2 -167.8298992 0.185374E-02 0.112E-01 0.23 1.0 T 3 -167.8316828 -0.178365E-02 0.409E-02 0.14 1.0 T 4 -167.8317651 -0.822958E-04 0.404E-02 0.17 1.0 T 5 -167.8318835 -0.118438E-03 0.138E-02 0.15 1.0 T 6 -167.8319014 -0.178563E-04 0.674E-03 0.16 1.5 T 7 -167.8319087 -0.730012E-05 0.286E-03 0.15 3.5 T 8 -167.8319089 -0.205382E-06 0.115E-03 0.15 8.8 T 9 -167.8319089 -0.315526E-07 0.654E-04 0.15 15.4 T 10 -167.8319089 -0.385285E-08 0.369E-04 0.15 27.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6935935 Eh change -0.4236990E-04 Eh gradient norm : 0.0041283 Eh/α predicted -0.5164753E-04 ( 21.90%) displ. norm : 0.1012665 α lambda -0.5227637E-04 maximum displ.: 0.0501614 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -167.8308933 -0.167831E+03 0.158E-02 0.15 0.0 T 2 -167.8308911 0.218357E-05 0.142E-02 0.15 1.0 T 3 -167.8308753 0.158370E-04 0.125E-02 0.15 1.0 T 4 -167.8307623 0.113028E-03 0.263E-02 0.17 1.0 T 5 -167.8308951 -0.132843E-03 0.338E-03 0.15 3.0 T 6 -167.8308955 -0.365455E-06 0.135E-03 0.15 7.5 T 7 -167.8308955 -0.181070E-07 0.612E-04 0.15 16.5 T 8 -167.8308955 0.130302E-08 0.371E-04 0.15 27.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6936356 Eh change -0.4211735E-04 Eh gradient norm : 0.0023057 Eh/α predicted -0.2640882E-04 ( -37.30%) displ. norm : 0.2272779 α lambda -0.9087844E-04 maximum displ.: 0.1133795 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -167.8294291 -0.167829E+03 0.309E-02 0.15 0.0 T 2 -167.8292100 0.219141E-03 0.426E-02 0.17 1.0 T 3 -167.8288332 0.376785E-03 0.558E-02 0.13 1.0 T 4 -167.8293712 -0.537999E-03 0.270E-02 0.16 1.0 T 5 -167.8294389 -0.677613E-04 0.460E-03 0.15 2.2 T 6 -167.8294414 -0.241329E-05 0.274E-03 0.15 3.7 T 7 -167.8294415 -0.167161E-06 0.143E-03 0.15 7.0 T 8 -167.8294415 0.430126E-07 0.107E-03 0.15 9.5 T 9 -167.8294417 -0.177068E-06 0.422E-04 0.15 23.9 T 10 -167.8294417 -0.151298E-07 0.208E-04 0.15 48.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6937032 Eh change -0.6755077E-04 Eh gradient norm : 0.0023330 Eh/α predicted -0.4778656E-04 ( -29.26%) displ. norm : 0.3187342 α lambda -0.8967474E-04 maximum displ.: 0.1586315 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -167.8278729 -0.167828E+03 0.354E-02 0.15 0.0 T 2 -167.8276064 0.266569E-03 0.431E-02 0.17 1.0 T 3 -167.8266831 0.923244E-03 0.782E-02 0.12 1.0 T 4 -167.8278404 -0.115731E-02 0.280E-02 0.16 1.0 T 5 -167.8278800 -0.395166E-04 0.891E-03 0.15 1.1 T 6 -167.8278847 -0.470108E-05 0.486E-03 0.15 2.1 T 7 -167.8278872 -0.249658E-05 0.226E-03 0.15 4.5 T 8 -167.8278880 -0.893531E-06 0.576E-04 0.15 17.5 T 9 -167.8278881 -0.201483E-07 0.413E-04 0.15 24.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6937779 Eh change -0.7474803E-04 Eh gradient norm : 0.0043040 Eh/α predicted -0.4939268E-04 ( -33.92%) displ. norm : 0.4651800 α lambda -0.1332772E-03 maximum displ.: 0.2302163 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -167.8261820 -0.167826E+03 0.533E-02 0.14 0.0 T 2 -167.8251435 0.103847E-02 0.819E-02 0.20 1.0 T 3 -167.8247478 0.395739E-03 0.894E-02 0.12 1.0 T 4 -167.8260689 -0.132115E-02 0.458E-02 0.16 1.0 T 5 -167.8262078 -0.138878E-03 0.136E-02 0.15 1.0 T 6 -167.8262265 -0.186770E-04 0.799E-03 0.15 1.3 T 7 -167.8262362 -0.971008E-05 0.319E-03 0.15 3.2 T 8 -167.8262376 -0.139867E-05 0.903E-04 0.15 11.2 T 9 -167.8262376 0.575906E-08 0.662E-04 0.15 15.3 T 10 -167.8262376 -0.197990E-07 0.231E-04 0.15 43.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6938918 Eh change -0.1138432E-03 Eh gradient norm : 0.0057005 Eh/α predicted -0.8106025E-04 ( -28.80%) displ. norm : 0.4893833 α lambda -0.1625077E-03 maximum displ.: 0.2426026 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -167.8259979 -0.167826E+03 0.558E-02 0.14 0.0 T 2 -167.8253989 0.599031E-03 0.676E-02 0.18 1.0 T 3 -167.8222806 0.311831E-02 0.137E-01 0.10 1.0 T 4 -167.8258293 -0.354875E-02 0.490E-02 0.16 1.0 T 5 -167.8259512 -0.121909E-03 0.208E-02 0.16 1.0 T 6 -167.8260020 -0.507214E-04 0.126E-02 0.15 1.0 T 7 -167.8260165 -0.145370E-04 0.820E-03 0.15 1.2 T 8 -167.8260291 -0.125792E-04 0.233E-03 0.15 4.3 T 9 -167.8260297 -0.605044E-06 0.939E-04 0.15 10.8 T 10 -167.8260298 -0.837121E-07 0.369E-04 0.15 27.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6940387 Eh change -0.1469468E-03 Eh gradient norm : 0.0055401 Eh/α predicted -0.1007143E-03 ( -31.46%) displ. norm : 0.6278993 α lambda -0.2588871E-03 maximum displ.: 0.3095466 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -167.8271057 -0.167827E+03 0.759E-02 0.14 0.0 T 2 -167.8266316 0.474123E-03 0.794E-02 0.17 1.0 T 3 -167.8201688 0.646277E-02 0.186E-01 0.09 1.0 T 4 -167.8266294 -0.646055E-02 0.692E-02 0.17 1.0 T 5 -167.8269600 -0.330636E-03 0.319E-02 0.16 1.0 T 6 -167.8270661 -0.106054E-03 0.208E-02 0.16 1.0 T 7 -167.8270995 -0.334239E-04 0.148E-02 0.15 1.0 T 8 -167.8271353 -0.358275E-04 0.676E-03 0.15 1.5 T 9 -167.8271424 -0.709538E-05 0.228E-03 0.15 4.4 T 10 -167.8271433 -0.856001E-06 0.638E-04 0.15 15.8 T 11 -167.8271432 0.589709E-07 0.611E-04 0.15 16.5 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.066 sec * total energy : -165.6942692 Eh change -0.2304325E-03 Eh gradient norm : 0.0042563 Eh/α predicted -0.1804821E-03 ( -21.68%) displ. norm : 0.6723490 α lambda -0.3057081E-03 maximum displ.: 0.3294102 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -167.8288956 -0.167829E+03 0.843E-02 0.14 0.0 T 2 -167.8288138 0.817231E-04 0.785E-02 0.16 1.0 T 3 -167.8275946 0.121920E-02 0.928E-02 0.11 1.0 T 4 -167.8270342 0.560414E-03 0.107E-01 0.21 1.0 T 5 -167.8286767 -0.164245E-02 0.373E-02 0.16 1.0 T 6 -167.8288583 -0.181613E-03 0.200E-02 0.15 1.0 T 7 -167.8289047 -0.463884E-04 0.111E-02 0.15 1.0 T 8 -167.8289282 -0.235516E-04 0.247E-03 0.15 4.1 T 9 -167.8289287 -0.455076E-06 0.104E-03 0.14 9.7 T 10 -167.8289287 -0.142526E-07 0.579E-04 0.14 17.5 T 11 -167.8289287 0.146308E-07 0.417E-04 0.14 24.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6945355 Eh change -0.2663362E-03 Eh gradient norm : 0.0043486 Eh/α predicted -0.2219587E-03 ( -16.66%) displ. norm : 0.6451784 α lambda -0.3152062E-03 maximum displ.: 0.3114166 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -167.8308655 -0.167831E+03 0.857E-02 0.14 0.0 T 2 -167.8305644 0.301125E-03 0.945E-02 0.16 1.0 T 3 -167.8273706 0.319378E-02 0.136E-01 0.10 1.0 T 4 -167.8299358 -0.256518E-02 0.830E-02 0.19 1.0 T 5 -167.8306052 -0.669380E-03 0.397E-02 0.17 1.0 T 6 -167.8308043 -0.199063E-03 0.237E-02 0.16 1.0 T 7 -167.8308637 -0.594229E-04 0.148E-02 0.15 1.0 T 8 -167.8309019 -0.381756E-04 0.593E-03 0.15 1.7 T 9 -167.8309074 -0.548243E-05 0.178E-03 0.14 5.7 T 10 -167.8309077 -0.387917E-06 0.711E-04 0.14 14.2 T 11 -167.8309077 0.699995E-07 0.666E-04 0.14 15.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.066 sec * total energy : -165.6948026 Eh change -0.2671236E-03 Eh gradient norm : 0.0058130 Eh/α predicted -0.2232071E-03 ( -16.44%) displ. norm : 0.6040004 α lambda -0.3013587E-03 maximum displ.: 0.2918013 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -167.8311708 -0.167831E+03 0.823E-02 0.14 0.0 T 2 -167.8301877 0.983068E-03 0.111E-01 0.19 1.0 T 3 -167.8242110 0.597666E-02 0.186E-01 0.09 1.0 T 4 -167.8307783 -0.656721E-02 0.642E-02 0.17 1.0 T 5 -167.8309511 -0.172798E-03 0.405E-02 0.16 1.0 T 6 -167.8311101 -0.159009E-03 0.259E-02 0.16 1.0 T 7 -167.8311973 -0.871948E-04 0.143E-02 0.15 1.0 T 8 -167.8312311 -0.338616E-04 0.572E-03 0.15 1.8 T 9 -167.8312368 -0.572399E-05 0.155E-03 0.14 6.5 T 10 -167.8312371 -0.222156E-06 0.108E-03 0.14 9.3 T 11 -167.8312370 0.403705E-07 0.773E-04 0.14 13.1 T 12 -167.8312371 -0.108487E-06 0.247E-04 0.14 40.8 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.066 sec * total energy : -165.6950605 Eh change -0.2578948E-03 Eh gradient norm : 0.0059445 Eh/α predicted -0.2056527E-03 ( -20.26%) displ. norm : 0.5651710 α lambda -0.3008581E-03 maximum displ.: 0.2708652 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -167.8311471 -0.167831E+03 0.816E-02 0.13 0.0 T 2 -167.8290273 0.211979E-02 0.135E-01 0.21 1.0 T 3 -167.8257002 0.332711E-02 0.167E-01 0.09 1.0 T 4 -167.8308018 -0.510166E-02 0.633E-02 0.17 1.0 T 5 -167.8310452 -0.243327E-03 0.409E-02 0.16 1.0 T 6 -167.8311791 -0.133914E-03 0.232E-02 0.15 1.0 T 7 -167.8312695 -0.904132E-04 0.809E-03 0.15 1.2 T 8 -167.8312810 -0.115504E-04 0.139E-03 0.14 7.3 T 9 -167.8312811 -0.527563E-07 0.100E-03 0.14 10.1 T 10 -167.8312811 0.966969E-08 0.810E-04 0.14 12.5 T 11 -167.8312811 -0.146449E-07 0.479E-04 0.14 21.1 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6953015 Eh change -0.2410092E-03 Eh gradient norm : 0.0046169 Eh/α predicted -0.1984849E-03 ( -17.64%) displ. norm : 0.5135503 α lambda -0.2242820E-03 maximum displ.: 0.2569828 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -167.8283671 -0.167828E+03 0.732E-02 0.13 0.0 T 2 -167.8256992 0.266791E-02 0.139E-01 0.23 1.0 T 3 -167.8254696 0.229591E-03 0.127E-01 0.10 1.0 T 4 -167.8281084 -0.263883E-02 0.571E-02 0.16 1.0 T 5 -167.8284621 -0.353740E-03 0.285E-02 0.15 1.0 T 6 -167.8285064 -0.442949E-04 0.126E-02 0.14 1.0 T 7 -167.8285300 -0.235870E-04 0.369E-03 0.14 2.7 T 8 -167.8285319 -0.184585E-05 0.127E-03 0.14 8.0 T 9 -167.8285319 -0.439627E-08 0.825E-04 0.14 12.2 T 10 -167.8285319 -0.109246E-07 0.396E-04 0.14 25.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6954736 Eh change -0.1720465E-03 Eh gradient norm : 0.0032967 Eh/α predicted -0.1417170E-03 ( -17.63%) displ. norm : 0.3705437 α lambda -0.1597571E-03 maximum displ.: 0.1673196 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -167.8301059 -0.167830E+03 0.578E-02 0.13 0.0 T 2 -167.8277693 0.233662E-02 0.123E-01 0.21 1.0 T 3 -167.8280284 -0.259106E-03 0.108E-01 0.11 1.0 T 4 -167.8300732 -0.204478E-02 0.372E-02 0.15 1.0 T 5 -167.8301850 -0.111824E-03 0.229E-02 0.14 1.0 T 6 -167.8302217 -0.366255E-04 0.550E-03 0.14 1.8 T 7 -167.8302225 -0.819030E-06 0.227E-03 0.14 4.4 T 8 -167.8302232 -0.706679E-06 0.112E-03 0.14 9.0 T 9 -167.8302231 0.123512E-06 0.978E-04 0.14 10.3 T 10 -167.8302232 -0.144993E-06 0.272E-04 0.14 37.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6955893 Eh change -0.1157529E-03 Eh gradient norm : 0.0040569 Eh/α predicted -0.9085206E-04 ( -21.51%) displ. norm : 0.3906174 α lambda -0.1514492E-03 maximum displ.: 0.2095687 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -167.8262310 -0.167826E+03 0.599E-02 0.12 0.0 T 2 -167.8227581 0.347290E-02 0.147E-01 0.24 1.0 T 3 -167.8257277 -0.296965E-02 0.676E-02 0.12 1.0 T 4 -167.8262143 -0.486539E-03 0.409E-02 0.15 1.0 T 5 -167.8264044 -0.190136E-03 0.231E-02 0.13 1.0 T 6 -167.8264281 -0.236678E-04 0.910E-03 0.13 1.1 T 7 -167.8264397 -0.116446E-04 0.198E-03 0.14 5.1 T 8 -167.8264400 -0.271461E-06 0.136E-03 0.14 7.4 T 9 -167.8264398 0.219067E-06 0.129E-03 0.14 7.8 T 10 -167.8264400 -0.285605E-06 0.262E-04 0.14 38.6 T 11 -167.8264400 -0.346273E-08 0.153E-04 0.14 65.9 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.066 sec * total energy : -165.6957014 Eh change -0.1121129E-03 Eh gradient norm : 0.0045811 Eh/α predicted -0.8727961E-04 ( -22.15%) displ. norm : 0.3259045 α lambda -0.1538706E-03 maximum displ.: 0.1488599 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -167.8283166 -0.167828E+03 0.537E-02 0.13 0.0 T 2 -167.8260425 0.227411E-02 0.121E-01 0.20 1.0 T 3 -167.8259458 0.966603E-04 0.113E-01 0.10 1.0 T 4 -167.8283127 -0.236690E-02 0.328E-02 0.14 1.0 T 5 -167.8283660 -0.532935E-04 0.245E-02 0.14 1.0 T 6 -167.8284146 -0.485528E-04 0.441E-03 0.13 2.3 T 7 -167.8284146 -0.444057E-07 0.243E-03 0.14 4.2 T 8 -167.8284152 -0.627136E-06 0.153E-03 0.14 6.6 T 9 -167.8284151 0.100367E-06 0.102E-03 0.14 9.9 T 10 -167.8284153 -0.179954E-06 0.257E-04 0.13 39.3 T 11 -167.8284153 -0.171929E-08 0.126E-04 0.13 79.9 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6958201 Eh change -0.1187059E-03 Eh gradient norm : 0.0043669 Eh/α predicted -0.8511012E-04 ( -28.30%) displ. norm : 0.3616176 α lambda -0.1520965E-03 maximum displ.: 0.1842595 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -167.8290353 -0.167829E+03 0.569E-02 0.13 0.0 T 2 -167.8276390 0.139626E-02 0.107E-01 0.18 1.0 T 3 -167.8242062 0.343282E-02 0.155E-01 0.09 1.0 T 4 -167.8289917 -0.478552E-02 0.353E-02 0.14 1.0 T 5 -167.8289747 0.169754E-04 0.305E-02 0.14 1.0 T 6 -167.8290805 -0.105764E-03 0.873E-03 0.14 1.2 T 7 -167.8290856 -0.508600E-05 0.525E-03 0.14 1.9 T 8 -167.8290897 -0.410873E-05 0.256E-03 0.13 3.9 T 9 -167.8290903 -0.642150E-06 0.115E-03 0.13 8.8 T 10 -167.8290905 -0.226318E-06 0.351E-04 0.13 28.8 T 11 -167.8290906 -0.113676E-07 0.135E-04 0.13 74.9 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6959344 Eh change -0.1142834E-03 Eh gradient norm : 0.0038399 Eh/α predicted -0.8599516E-04 ( -24.75%) displ. norm : 0.2822775 α lambda -0.1084328E-03 maximum displ.: 0.1517596 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -167.8304465 -0.167830E+03 0.440E-02 0.13 0.0 T 2 -167.8302744 0.172123E-03 0.606E-02 0.15 1.0 T 3 -167.8290601 0.121431E-02 0.829E-02 0.11 1.0 T 4 -167.8302517 -0.119161E-02 0.403E-02 0.15 1.0 T 5 -167.8303815 -0.129763E-03 0.229E-02 0.14 1.0 T 6 -167.8304509 -0.694276E-04 0.755E-03 0.14 1.3 T 7 -167.8304559 -0.497700E-05 0.419E-03 0.13 2.4 T 8 -167.8304587 -0.280027E-05 0.191E-03 0.13 5.3 T 9 -167.8304592 -0.504493E-06 0.620E-04 0.13 16.3 T 10 -167.8304592 -0.234245E-07 0.404E-04 0.13 25.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6960170 Eh change -0.8258695E-04 Eh gradient norm : 0.0032577 Eh/α predicted -0.5853782E-04 ( -29.12%) displ. norm : 0.2650545 α lambda -0.9798617E-04 maximum displ.: 0.1528511 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -167.8313604 -0.167831E+03 0.420E-02 0.13 0.0 T 2 -167.8313303 0.301083E-04 0.502E-02 0.13 1.0 T 3 -167.8311819 0.148370E-03 0.390E-02 0.15 1.0 T 4 -167.8286493 0.253254E-02 0.115E-01 0.10 1.0 T 5 -167.8312319 -0.258251E-02 0.267E-02 0.14 1.0 T 6 -167.8313551 -0.123254E-03 0.914E-03 0.14 1.1 T 7 -167.8313640 -0.892864E-05 0.482E-03 0.13 2.1 T 8 -167.8313678 -0.372077E-05 0.228E-03 0.13 4.4 T 9 -167.8313686 -0.805492E-06 0.619E-04 0.13 16.3 T 10 -167.8313686 -0.360365E-07 0.328E-04 0.13 30.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6960943 Eh change -0.7733519E-04 Eh gradient norm : 0.0029780 Eh/α predicted -0.5243746E-04 ( -32.19%) displ. norm : 0.2720276 α lambda -0.1016400E-03 maximum displ.: 0.1615554 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -167.8317686 -0.167832E+03 0.444E-02 0.13 0.0 T 2 -167.8314427 0.325931E-03 0.593E-02 0.12 1.0 T 3 -167.8306677 0.775026E-03 0.772E-02 0.17 1.0 T 4 -167.8313640 -0.696345E-03 0.522E-02 0.12 1.0 T 5 -167.8316694 -0.305389E-03 0.236E-02 0.14 1.0 T 6 -167.8317702 -0.100834E-03 0.806E-03 0.14 1.3 T 7 -167.8317793 -0.908447E-05 0.242E-03 0.13 4.2 T 8 -167.8317801 -0.798892E-06 0.135E-03 0.13 7.5 T 9 -167.8317803 -0.199197E-06 0.428E-04 0.13 23.6 T 10 -167.8317803 -0.197443E-08 0.232E-04 0.13 43.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -165.6961760 Eh change -0.8168345E-04 Eh gradient norm : 0.0030636 Eh/α predicted -0.5458182E-04 ( -33.18%) displ. norm : 0.3068362 α lambda -0.1101150E-03 maximum displ.: 0.1820676 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -167.8314395 -0.167831E+03 0.511E-02 0.13 0.0 T 2 -167.8302269 0.121266E-02 0.887E-02 0.11 1.0 T 3 -167.8300444 0.182520E-03 0.872E-02 0.18 1.0 T 4 -167.8314177 -0.137337E-02 0.391E-02 0.13 1.0 T 5 -167.8314043 0.134751E-04 0.190E-02 0.14 1.0 T 6 -167.8314375 -0.332671E-04 0.107E-02 0.14 1.0 T 7 -167.8314603 -0.227744E-04 0.136E-03 0.13 7.4 T 8 -167.8314602 0.598064E-07 0.111E-03 0.13 9.1 T 9 -167.8314603 -0.498887E-07 0.761E-04 0.13 13.3 T 10 -167.8314603 -0.788302E-08 0.523E-04 0.13 19.3 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -165.6962641 Eh change -0.8803374E-04 Eh gradient norm : 0.0035517 Eh/α predicted -0.6024198E-04 ( -31.57%) displ. norm : 0.3345836 α lambda -0.1151894E-03 maximum displ.: 0.1944750 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -167.8307600 -0.167831E+03 0.547E-02 0.13 0.0 T 2 -167.8302139 0.546170E-03 0.673E-02 0.11 1.0 T 3 -167.8288532 0.136068E-02 0.100E-01 0.18 1.0 T 4 -167.8305995 -0.174632E-02 0.508E-02 0.12 1.0 T 5 -167.8307171 -0.117607E-03 0.202E-02 0.14 1.0 T 6 -167.8307359 -0.188137E-04 0.135E-02 0.14 1.0 T 7 -167.8307746 -0.386908E-04 0.152E-03 0.13 6.6 T 8 -167.8307747 -0.103120E-06 0.111E-03 0.13 9.1 T 9 -167.8307748 -0.700219E-07 0.660E-04 0.13 15.3 T 10 -167.8307748 -0.370281E-08 0.311E-04 0.13 32.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -165.6963580 Eh change -0.9388714E-04 Eh gradient norm : 0.0040324 Eh/α predicted -0.6404406E-04 ( -31.79%) displ. norm : 0.3985628 α lambda -0.1369409E-03 maximum displ.: 0.2252741 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -167.8299048 -0.167830E+03 0.643E-02 0.13 0.0 T 2 -167.8295067 0.398050E-03 0.663E-02 0.12 1.0 T 3 -167.8275219 0.198481E-02 0.113E-01 0.19 1.0 T 4 -167.8291893 -0.166740E-02 0.781E-02 0.11 1.0 T 5 -167.8297652 -0.575885E-03 0.312E-02 0.14 1.0 T 6 -167.8298306 -0.653300E-04 0.206E-02 0.14 1.0 T 7 -167.8299172 -0.866933E-04 0.326E-03 0.13 3.1 T 8 -167.8299182 -0.909501E-06 0.145E-03 0.13 7.0 T 9 -167.8299183 -0.169306E-06 0.807E-04 0.13 12.5 T 10 -167.8299184 -0.585247E-07 0.347E-04 0.13 29.1 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -165.6964715 Eh change -0.1135148E-03 Eh gradient norm : 0.0044957 Eh/α predicted -0.7935080E-04 ( -30.10%) displ. norm : 0.4867918 α lambda -0.1686590E-03 maximum displ.: 0.2699482 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -167.8290216 -0.167829E+03 0.752E-02 0.13 0.0 T 2 -167.8287946 0.227026E-03 0.669E-02 0.12 1.0 T 3 -167.8266484 0.214613E-02 0.117E-01 0.19 1.0 T 4 -167.8250942 0.155425E-02 0.148E-01 0.09 1.0 T 5 -167.8286659 -0.357169E-02 0.461E-02 0.15 1.0 T 6 -167.8288126 -0.146739E-03 0.327E-02 0.15 1.0 T 7 -167.8290008 -0.188150E-03 0.138E-02 0.14 1.0 T 8 -167.8290339 -0.331092E-04 0.283E-03 0.13 3.6 T 9 -167.8290353 -0.146861E-05 0.750E-04 0.13 13.5 T 10 -167.8290351 0.262423E-06 0.128E-03 0.13 7.9 T 11 -167.8290354 -0.277535E-06 0.250E-04 0.13 40.4 T 12 -167.8290354 0.321239E-08 0.223E-04 0.13 45.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.066 sec * total energy : -165.6966108 Eh change -0.1393848E-03 Eh gradient norm : 0.0046426 Eh/α predicted -0.1043188E-03 ( -25.16%) displ. norm : 0.5509671 α lambda -0.1862630E-03 maximum displ.: 0.3000872 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -167.8286412 -0.167829E+03 0.826E-02 0.13 0.0 T 2 -167.8278636 0.777623E-03 0.887E-02 0.11 1.0 T 3 -167.8252815 0.258205E-02 0.137E-01 0.21 1.0 T 4 -167.8281156 -0.283411E-02 0.761E-02 0.11 1.0 T 5 -167.8281864 -0.707720E-04 0.503E-02 0.15 1.0 T 6 -167.8285629 -0.376506E-03 0.220E-02 0.14 1.0 T 7 -167.8286633 -0.100391E-03 0.503E-03 0.13 2.0 T 8 -167.8286631 0.160656E-06 0.262E-03 0.13 3.9 T 9 -167.8286642 -0.104376E-05 0.996E-04 0.13 10.1 T 10 -167.8286643 -0.649266E-07 0.923E-04 0.13 10.9 T 11 -167.8286644 -0.124324E-06 0.281E-04 0.13 35.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.066 sec * total energy : -165.6967618 Eh change -0.1509497E-03 Eh gradient norm : 0.0045459 Eh/α predicted -0.1214058E-03 ( -19.57%) displ. norm : 0.5604806 α lambda -0.1735307E-03 maximum displ.: 0.3067125 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -167.8288200 -0.167829E+03 0.794E-02 0.13 0.0 T 2 -167.8278213 0.998719E-03 0.967E-02 0.11 1.0 T 3 -167.8257853 0.203600E-02 0.131E-01 0.21 1.0 T 4 -167.8284078 -0.262246E-02 0.661E-02 0.12 1.0 T 5 -167.8282501 0.157725E-03 0.541E-02 0.16 1.0 T 6 -167.8287784 -0.528313E-03 0.197E-02 0.14 1.0 T 7 -167.8288468 -0.684145E-04 0.530E-03 0.13 1.9 T 8 -167.8288507 -0.390348E-05 0.161E-03 0.13 6.3 T 9 -167.8288508 -0.122239E-06 0.941E-04 0.13 10.7 T 10 -167.8288509 -0.487551E-07 0.807E-04 0.13 12.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6968996 Eh change -0.1377533E-03 Eh gradient norm : 0.0044975 Eh/α predicted -0.1140258E-03 ( -17.22%) displ. norm : 0.5517420 α lambda -0.1551116E-03 maximum displ.: 0.3092775 α in ANC's #3, #7, #5, ... * RMSD in coord.: 0.8559957 α energy gain -0.3531698E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9960917117311934E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010112 0.010254 0.010383 0.010473 0.010685 0.010814 0.010819 0.010930 0.011121 0.011290 0.011673 Highest eigenvalues 2.171702 2.247692 2.250447 2.255699 2.372502 2.385701 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -167.8292785 -0.167829E+03 0.762E-02 0.14 0.0 T 2 -167.8245122 0.476632E-02 0.168E-01 0.09 1.0 T 3 -167.8271159 -0.260379E-02 0.114E-01 0.19 1.0 T 4 -167.8293178 -0.220190E-02 0.479E-02 0.13 1.0 T 5 -167.8288577 0.460165E-03 0.516E-02 0.15 1.0 T 6 -167.8292468 -0.389151E-03 0.221E-02 0.14 1.0 T 7 -167.8293339 -0.870947E-04 0.598E-03 0.13 1.7 T 8 -167.8293397 -0.578783E-05 0.146E-03 0.13 6.9 T 9 -167.8293397 0.333534E-08 0.756E-04 0.13 13.4 T 10 -167.8293397 -0.266741E-07 0.489E-04 0.13 20.7 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6970256 Eh change -0.1260860E-03 Eh gradient norm : 0.0043193 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0493047 α lambda -0.5316512E-04 maximum displ.: 0.0188781 α in ANC's #3, #16, #9, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -167.8317207 -0.167832E+03 0.172E-02 0.13 0.0 T 2 -167.8311565 0.564219E-03 0.569E-02 0.11 1.0 T 3 -167.8316065 -0.449990E-03 0.258E-02 0.14 1.0 T 4 -167.8317149 -0.108410E-03 0.129E-02 0.13 1.0 T 5 -167.8317251 -0.102133E-04 0.565E-03 0.13 1.8 T 6 -167.8317301 -0.501504E-05 0.176E-03 0.13 5.7 T 7 -167.8317301 -0.467732E-07 0.799E-04 0.13 12.6 T 8 -167.8317301 0.838911E-07 0.768E-04 0.13 13.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -165.6970720 Eh change -0.4632655E-04 Eh gradient norm : 0.0023254 Eh/α predicted -0.3016242E-04 ( -34.89%) displ. norm : 0.1426724 α lambda -0.1074817E-03 maximum displ.: 0.0591955 α in ANC's #3, #9, #16, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -167.8352448 -0.167835E+03 0.388E-02 0.13 0.0 T 2 -167.8349882 0.256569E-03 0.549E-02 0.12 1.0 T 3 -167.8343219 0.666306E-03 0.687E-02 0.16 1.0 T 4 -167.8349087 -0.586781E-03 0.466E-02 0.12 1.0 T 5 -167.8352113 -0.302618E-03 0.170E-02 0.14 1.0 T 6 -167.8352441 -0.327489E-04 0.900E-03 0.14 1.1 T 7 -167.8352587 -0.146215E-04 0.251E-03 0.13 4.0 T 8 -167.8352593 -0.587345E-06 0.106E-03 0.13 9.6 T 9 -167.8352592 0.807748E-07 0.849E-04 0.13 11.9 T 10 -167.8352593 -0.132757E-06 0.255E-04 0.13 39.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6971204 Eh change -0.4844025E-04 Eh gradient norm : 0.0030782 Eh/α predicted -0.5483866E-04 ( 13.21%) displ. norm : 0.0994828 α lambda -0.6182268E-04 maximum displ.: 0.0456179 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -167.8343766 -0.167834E+03 0.278E-02 0.13 0.0 T 2 -167.8341461 0.230432E-03 0.410E-02 0.12 1.0 T 3 -167.8336468 0.499367E-03 0.621E-02 0.16 1.0 T 4 -167.8343722 -0.725428E-03 0.195E-02 0.13 1.0 T 5 -167.8343553 0.168595E-04 0.127E-02 0.14 1.0 T 6 -167.8343857 -0.303246E-04 0.310E-03 0.13 3.3 T 7 -167.8343862 -0.588096E-06 0.125E-03 0.13 8.1 T 8 -167.8343857 0.510109E-06 0.164E-03 0.13 6.1 T 9 -167.8343863 -0.568783E-06 0.372E-04 0.13 27.2 T 10 -167.8343863 0.183763E-08 0.228E-04 0.13 44.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -165.6971561 Eh change -0.3569831E-04 Eh gradient norm : 0.0030449 Eh/α predicted -0.3121766E-04 ( -12.55%) displ. norm : 0.0866094 α lambda -0.3920805E-04 maximum displ.: 0.0424505 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -167.8326950 -0.167833E+03 0.145E-02 0.13 0.0 T 2 -167.8326482 0.467906E-04 0.224E-02 0.14 1.0 T 3 -167.8325034 0.144828E-03 0.311E-02 0.12 1.0 T 4 -167.8326381 -0.134678E-03 0.185E-02 0.14 1.0 T 5 -167.8326955 -0.573934E-04 0.391E-03 0.13 2.6 T 6 -167.8326952 0.221800E-06 0.253E-03 0.13 4.0 T 7 -167.8326965 -0.129511E-05 0.436E-04 0.13 23.2 T 8 -167.8326965 0.106003E-07 0.402E-04 0.13 25.2 T 9 -167.8326965 -0.127147E-07 0.164E-04 0.13 61.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6971900 Eh change -0.3391838E-04 Eh gradient norm : 0.0022653 Eh/α predicted -0.1975419E-04 ( -41.76%) displ. norm : 0.2276728 α lambda -0.9007366E-04 maximum displ.: 0.1105810 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -167.8298492 -0.167830E+03 0.360E-02 0.13 0.0 T 2 -167.8298373 0.119427E-04 0.392E-02 0.13 1.0 T 3 -167.8297388 0.985263E-04 0.342E-02 0.12 1.0 T 4 -167.8285320 0.120681E-02 0.800E-02 0.17 1.0 T 5 -167.8298343 -0.130235E-02 0.113E-02 0.14 1.0 T 6 -167.8298474 -0.130855E-04 0.637E-03 0.13 1.6 T 7 -167.8298546 -0.721666E-05 0.118E-03 0.13 8.6 T 8 -167.8298547 -0.669891E-07 0.705E-04 0.13 14.3 T 9 -167.8298547 -0.650317E-08 0.369E-04 0.13 27.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6972570 Eh change -0.6697681E-04 Eh gradient norm : 0.0022861 Eh/α predicted -0.4737242E-04 ( -29.27%) displ. norm : 0.2671747 α lambda -0.7024613E-04 maximum displ.: 0.1305039 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -167.8287395 -0.167829E+03 0.404E-02 0.13 0.0 T 2 -167.8286008 0.138658E-03 0.488E-02 0.14 1.0 T 3 -167.8271649 0.143591E-02 0.908E-02 0.10 1.0 T 4 -167.8282210 -0.105604E-02 0.549E-02 0.15 1.0 T 5 -167.8287001 -0.479123E-03 0.182E-02 0.14 1.0 T 6 -167.8287126 -0.124637E-04 0.129E-02 0.14 1.0 T 7 -167.8287442 -0.316283E-04 0.454E-03 0.13 2.2 T 8 -167.8287477 -0.352823E-05 0.909E-04 0.13 11.1 T 9 -167.8287478 -0.624546E-07 0.487E-04 0.13 20.8 T 10 -167.8287478 0.355288E-07 0.480E-04 0.13 21.0 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.066 sec * total energy : -165.6973130 Eh change -0.5603713E-04 Eh gradient norm : 0.0031002 Eh/α predicted -0.3763096E-04 ( -32.85%) displ. norm : 0.3193627 α lambda -0.8078457E-04 maximum displ.: 0.1574739 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -167.8289028 -0.167829E+03 0.465E-02 0.13 0.0 T 2 -167.8283521 0.550715E-03 0.623E-02 0.11 1.0 T 3 -167.8273435 0.100851E-02 0.903E-02 0.18 1.0 T 4 -167.8289003 -0.155674E-02 0.380E-02 0.13 1.0 T 5 -167.8288476 0.527162E-04 0.204E-02 0.14 1.0 T 6 -167.8288978 -0.502321E-04 0.957E-03 0.14 1.1 T 7 -167.8289171 -0.192833E-04 0.136E-03 0.13 7.4 T 8 -167.8289171 -0.102496E-07 0.857E-04 0.13 11.8 T 9 -167.8289171 -0.139895E-07 0.464E-04 0.13 21.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6973819 Eh change -0.6890674E-04 Eh gradient norm : 0.0031397 Eh/α predicted -0.4451264E-04 ( -35.40%) displ. norm : 0.4359313 α lambda -0.1188776E-03 maximum displ.: 0.2160992 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -167.8303990 -0.167830E+03 0.623E-02 0.13 0.0 T 2 -167.8296090 0.789942E-03 0.756E-02 0.11 1.0 T 3 -167.8279045 0.170454E-02 0.115E-01 0.20 1.0 T 4 -167.8304071 -0.250261E-02 0.493E-02 0.13 1.0 T 5 -167.8302892 0.117923E-03 0.294E-02 0.14 1.0 T 6 -167.8303839 -0.947516E-04 0.133E-02 0.14 1.0 T 7 -167.8304213 -0.373514E-04 0.218E-03 0.13 4.6 T 8 -167.8304216 -0.354925E-06 0.100E-03 0.13 10.1 T 9 -167.8304216 -0.207796E-07 0.591E-04 0.13 17.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6974815 Eh change -0.9960637E-04 Eh gradient norm : 0.0026361 Eh/α predicted -0.7073991E-04 ( -28.98%) displ. norm : 0.5153352 α lambda -0.1397100E-03 maximum displ.: 0.2570287 α in ANC's #3, #9, #2, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -167.8319524 -0.167832E+03 0.736E-02 0.14 0.0 T 2 -167.8271367 0.481571E-02 0.157E-01 0.09 1.0 T 3 -167.8302510 -0.311430E-02 0.104E-01 0.18 1.0 T 4 -167.8316439 -0.139294E-02 0.700E-02 0.15 1.0 T 5 -167.8316818 -0.378479E-04 0.432E-02 0.15 1.0 T 6 -167.8318636 -0.181800E-03 0.262E-02 0.14 1.0 T 7 -167.8319830 -0.119382E-03 0.116E-02 0.14 1.0 T 8 -167.8320072 -0.242707E-04 0.204E-03 0.13 4.9 T 9 -167.8320077 -0.464363E-06 0.114E-03 0.13 8.9 T 10 -167.8320077 -0.909580E-09 0.460E-04 0.13 22.0 T 11 -167.8320077 0.476309E-07 0.625E-04 0.13 16.2 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.066 sec * total energy : -165.6975995 Eh change -0.1179447E-03 Eh gradient norm : 0.0026193 Eh/α predicted -0.8840840E-04 ( -25.04%) displ. norm : 0.5498901 α lambda -0.1453465E-03 maximum displ.: 0.2745071 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -167.8330338 -0.167833E+03 0.798E-02 0.14 0.0 T 2 -167.8261249 0.690898E-02 0.186E-01 0.08 1.0 T 3 -167.8313475 -0.522267E-02 0.106E-01 0.18 1.0 T 4 -167.8325104 -0.116284E-02 0.782E-02 0.16 1.0 T 5 -167.8327140 -0.203584E-03 0.478E-02 0.15 1.0 T 6 -167.8328958 -0.181843E-03 0.313E-02 0.15 1.0 T 7 -167.8330507 -0.154884E-03 0.162E-02 0.14 1.0 T 8 -167.8330974 -0.467156E-04 0.422E-03 0.13 2.4 T 9 -167.8331007 -0.332830E-05 0.159E-03 0.13 6.3 T 10 -167.8331008 -0.344912E-07 0.674E-04 0.13 15.0 T 11 -167.8331007 0.895555E-07 0.892E-04 0.13 11.3 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6977163 Eh change -0.1168128E-03 Eh gradient norm : 0.0027328 Eh/α predicted -0.9464821E-04 ( -18.97%) displ. norm : 0.4660394 α lambda -0.1202151E-03 maximum displ.: 0.2312455 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -167.8339038 -0.167834E+03 0.690E-02 0.14 0.0 T 2 -167.8239558 0.994800E-02 0.221E-01 0.08 1.0 T 3 -167.8331559 -0.920008E-02 0.761E-02 0.16 1.0 T 4 -167.8335316 -0.375723E-03 0.658E-02 0.15 1.0 T 5 -167.8337620 -0.230410E-03 0.355E-02 0.15 1.0 T 6 -167.8338573 -0.952956E-04 0.242E-02 0.14 1.0 T 7 -167.8339382 -0.808464E-04 0.145E-02 0.14 1.0 T 8 -167.8339709 -0.327500E-04 0.614E-03 0.13 1.6 T 9 -167.8339783 -0.736691E-05 0.179E-03 0.13 5.7 T 10 -167.8339786 -0.282843E-06 0.468E-04 0.13 21.6 T 11 -167.8339785 0.899665E-07 0.772E-04 0.13 13.1 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6978092 Eh change -0.9291498E-04 Eh gradient norm : 0.0024837 Eh/α predicted -0.7316404E-04 ( -21.26%) displ. norm : 0.3791125 α lambda -0.9104428E-04 maximum displ.: 0.1839963 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -167.8340563 -0.167834E+03 0.573E-02 0.14 0.0 T 2 -167.8307410 0.331534E-02 0.130E-01 0.10 1.0 T 3 -167.8330381 -0.229714E-02 0.792E-02 0.17 1.0 T 4 -167.8338548 -0.816746E-03 0.484E-02 0.15 1.0 T 5 -167.8339833 -0.128439E-03 0.252E-02 0.14 1.0 T 6 -167.8340446 -0.613068E-04 0.151E-02 0.14 1.0 T 7 -167.8340814 -0.368158E-04 0.717E-03 0.14 1.4 T 8 -167.8340889 -0.754905E-05 0.284E-03 0.13 3.6 T 9 -167.8340904 -0.145040E-05 0.106E-03 0.13 9.5 T 10 -167.8340906 -0.158035E-06 0.378E-04 0.13 26.7 T 11 -167.8340905 0.175681E-07 0.432E-04 0.13 23.4 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -165.6978796 Eh change -0.7036151E-04 Eh gradient norm : 0.0021964 Eh/α predicted -0.5206790E-04 ( -26.00%) displ. norm : 0.3278683 α lambda -0.7347015E-04 maximum displ.: 0.1572562 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -167.8333179 -0.167833E+03 0.503E-02 0.14 0.0 T 2 -167.8326823 0.635616E-03 0.635E-02 0.11 1.0 T 3 -167.8315591 0.112323E-02 0.976E-02 0.18 1.0 T 4 -167.8332558 -0.169670E-02 0.334E-02 0.14 1.0 T 5 -167.8332756 -0.198284E-04 0.177E-02 0.14 1.0 T 6 -167.8333196 -0.439784E-04 0.731E-03 0.14 1.4 T 7 -167.8333292 -0.962243E-05 0.187E-03 0.13 5.4 T 8 -167.8333291 0.169784E-06 0.148E-03 0.13 6.8 T 9 -167.8333291 -0.849319E-07 0.126E-03 0.13 8.0 T 10 -167.8333295 -0.324103E-06 0.209E-04 0.13 48.2 T 11 -167.8333295 -0.190872E-08 0.123E-04 0.13 82.1 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.066 sec * total energy : -165.6979363 Eh change -0.5670595E-04 Eh gradient norm : 0.0019083 Eh/α predicted -0.4068434E-04 ( -28.25%) displ. norm : 0.4442426 α lambda -0.6267615E-04 maximum displ.: 0.2134109 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -167.8320140 -0.167832E+03 0.703E-02 0.13 0.0 T 2 -167.8319736 0.404148E-04 0.479E-02 0.13 1.0 T 3 -167.8305407 0.143287E-02 0.101E-01 0.18 1.0 T 4 -167.8271763 0.336439E-02 0.156E-01 0.09 1.0 T 5 -167.8318171 -0.464075E-02 0.321E-02 0.15 1.0 T 6 -167.8319823 -0.165220E-03 0.153E-02 0.14 1.0 T 7 -167.8320094 -0.271111E-04 0.905E-03 0.14 1.1 T 8 -167.8320231 -0.136566E-04 0.378E-03 0.13 2.7 T 9 -167.8320253 -0.224865E-05 0.112E-03 0.13 9.0 T 10 -167.8320253 -0.403799E-07 0.810E-04 0.13 12.5 T 11 -167.8320255 -0.144358E-06 0.258E-04 0.13 39.1 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.066 sec * total energy : -165.6979972 Eh change -0.6095270E-04 Eh gradient norm : 0.0022338 Eh/α predicted -0.3408825E-04 ( -44.07%) displ. norm : 0.1502549 α lambda -0.3535169E-04 maximum displ.: 0.0713098 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -167.8321275 -0.167832E+03 0.227E-02 0.13 0.0 T 2 -167.8320769 0.506697E-04 0.214E-02 0.14 1.0 T 3 -167.8308371 0.123980E-02 0.793E-02 0.11 1.0 T 4 -167.8320939 -0.125684E-02 0.204E-02 0.14 1.0 T 5 -167.8321073 -0.134082E-04 0.994E-03 0.14 1.0 T 6 -167.8321281 -0.207676E-04 0.313E-03 0.13 3.2 T 7 -167.8321291 -0.979204E-06 0.178E-03 0.13 5.7 T 8 -167.8321297 -0.610899E-06 0.368E-04 0.13 27.4 T 9 -167.8321297 -0.204270E-08 0.255E-04 0.13 39.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6980277 Eh change -0.3047679E-04 Eh gradient norm : 0.0018274 Eh/α predicted -0.1807658E-04 ( -40.69%) displ. norm : 0.4249630 α lambda -0.7366171E-04 maximum displ.: 0.1888274 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -167.8339442 -0.167834E+03 0.659E-02 0.13 0.0 T 2 -167.8335097 0.434466E-03 0.628E-02 0.15 1.0 T 3 -167.8154781 0.180316E-01 0.299E-01 0.06 1.0 T 4 -167.8336342 -0.181561E-01 0.597E-02 0.15 1.0 T 5 -167.8335009 0.133290E-03 0.463E-02 0.15 1.0 T 6 -167.8338353 -0.334453E-03 0.266E-02 0.14 1.0 T 7 -167.8338878 -0.524969E-04 0.204E-02 0.14 1.0 T 8 -167.8339369 -0.491263E-04 0.130E-02 0.14 1.0 T 9 -167.8339635 -0.265596E-04 0.599E-03 0.13 1.7 T 10 -167.8339684 -0.490044E-05 0.299E-03 0.13 3.4 T 11 -167.8339697 -0.129297E-05 0.152E-03 0.13 6.6 T 12 -167.8339701 -0.401242E-06 0.449E-04 0.13 22.5 T 13 -167.8339701 -0.278561E-07 0.236E-04 0.13 42.8 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.066 sec * total energy : -165.6980864 Eh change -0.5872407E-04 Eh gradient norm : 0.0019470 Eh/α predicted -0.3978911E-04 ( -32.24%) displ. norm : 0.1713549 α lambda -0.1917710E-04 maximum displ.: 0.0781641 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -167.8324553 -0.167832E+03 0.227E-02 0.13 0.0 T 2 -167.8324511 0.416771E-05 0.200E-02 0.13 1.0 T 3 -167.8323765 0.746129E-04 0.236E-02 0.14 1.0 T 4 -167.8317283 0.648249E-03 0.613E-02 0.11 1.0 T 5 -167.8324468 -0.718504E-03 0.918E-03 0.13 1.1 T 6 -167.8324522 -0.540837E-05 0.506E-03 0.13 2.0 T 7 -167.8324573 -0.509910E-05 0.124E-03 0.13 8.2 T 8 -167.8324575 -0.219608E-06 0.372E-04 0.13 27.1 T 9 -167.8324575 0.588227E-08 0.314E-04 0.13 32.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6981062 Eh change -0.1977937E-04 Eh gradient norm : 0.0017513 Eh/α predicted -0.9714536E-05 ( -50.89%) displ. norm : 0.1728915 α lambda -0.2925696E-04 maximum displ.: 0.0752174 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -167.8344405 -0.167834E+03 0.247E-02 0.14 0.0 T 2 -167.8319590 0.248158E-02 0.111E-01 0.10 1.0 T 3 -167.8344466 -0.248761E-02 0.207E-02 0.13 1.0 T 4 -167.8344653 -0.187521E-04 0.146E-02 0.13 1.0 T 5 -167.8344637 0.160965E-05 0.791E-03 0.13 1.3 T 6 -167.8344652 -0.145887E-05 0.308E-03 0.13 3.3 T 7 -167.8344665 -0.128217E-05 0.959E-04 0.13 10.5 T 8 -167.8344666 -0.119063E-06 0.431E-04 0.13 23.5 T 9 -167.8344666 0.107096E-07 0.358E-04 0.13 28.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6981343 Eh change -0.2805636E-04 Eh gradient norm : 0.0014955 Eh/α predicted -0.1482342E-04 ( -47.17%) displ. norm : 0.1901020 α lambda -0.1638818E-04 maximum displ.: 0.0849715 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -167.8333981 -0.167833E+03 0.243E-02 0.13 0.0 T 2 -167.8333703 0.278154E-04 0.271E-02 0.14 1.0 T 3 -167.8330545 0.315815E-03 0.432E-02 0.12 1.0 T 4 -167.8331649 -0.110407E-03 0.356E-02 0.15 1.0 T 5 -167.8333823 -0.217440E-03 0.113E-02 0.13 1.0 T 6 -167.8333958 -0.134689E-04 0.540E-03 0.13 1.9 T 7 -167.8334018 -0.598308E-05 0.117E-03 0.13 8.7 T 8 -167.8334019 -0.136063E-06 0.413E-04 0.13 24.5 T 9 -167.8334019 0.187287E-07 0.430E-04 0.13 23.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6981505 Eh change -0.1627134E-04 Eh gradient norm : 0.0013541 Eh/α predicted -0.8327989E-05 ( -48.82%) displ. norm : 0.1712303 α lambda -0.1581950E-04 maximum displ.: 0.0816313 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -167.8343365 -0.167834E+03 0.221E-02 0.13 0.0 T 2 -167.8340298 0.306744E-03 0.410E-02 0.12 1.0 T 3 -167.8339717 0.581222E-04 0.454E-02 0.15 1.0 T 4 -167.8343384 -0.366701E-03 0.133E-02 0.13 1.0 T 5 -167.8343393 -0.968914E-06 0.745E-03 0.13 1.4 T 6 -167.8343423 -0.291621E-05 0.256E-03 0.13 4.0 T 7 -167.8343433 -0.103389E-05 0.622E-04 0.13 16.2 T 8 -167.8343433 -0.381782E-07 0.359E-04 0.13 28.2 T 9 -167.8343433 -0.262276E-08 0.227E-04 0.13 44.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.066 sec * total energy : -165.6981673 Eh change -0.1673361E-04 Eh gradient norm : 0.0011418 Eh/α predicted -0.8014373E-05 ( -52.11%) displ. norm : 0.1854074 α lambda -0.1595883E-04 maximum displ.: 0.0973097 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -167.8340576 -0.167834E+03 0.246E-02 0.13 0.0 T 2 -167.8325429 0.151468E-02 0.856E-02 0.10 1.0 T 3 -167.8339187 -0.137580E-02 0.339E-02 0.14 1.0 T 4 -167.8340485 -0.129735E-03 0.177E-02 0.13 1.0 T 5 -167.8340703 -0.217996E-04 0.856E-03 0.13 1.2 T 6 -167.8340721 -0.181392E-05 0.387E-03 0.13 2.6 T 7 -167.8340750 -0.287389E-05 0.797E-04 0.13 12.7 T 8 -167.8340750 -0.262814E-07 0.497E-04 0.13 20.3 T 9 -167.8340750 -0.224659E-07 0.216E-04 0.13 46.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6981853 Eh change -0.1800027E-04 Eh gradient norm : 0.0009564 Eh/α predicted -0.8104868E-05 ( -54.97%) displ. norm : 0.1704390 α lambda -0.1435700E-04 maximum displ.: 0.0950534 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -167.8340460 -0.167834E+03 0.223E-02 0.13 0.0 T 2 -167.8336976 0.348372E-03 0.434E-02 0.12 1.0 T 3 -167.8336864 0.111587E-04 0.450E-02 0.15 1.0 T 4 -167.8340420 -0.355543E-03 0.153E-02 0.13 1.0 T 5 -167.8340510 -0.899657E-05 0.641E-03 0.13 1.6 T 6 -167.8340504 0.551595E-06 0.305E-03 0.13 3.3 T 7 -167.8340522 -0.173582E-05 0.579E-04 0.13 17.5 T 8 -167.8340522 -0.632301E-08 0.379E-04 0.13 26.6 T 9 -167.8340522 -0.183974E-08 0.201E-04 0.13 50.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982018 Eh change -0.1655741E-04 Eh gradient norm : 0.0011451 Eh/α predicted -0.7276174E-05 ( -56.05%) displ. norm : 0.1634889 α lambda -0.1399523E-04 maximum displ.: 0.0971410 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -167.8338052 -0.167834E+03 0.210E-02 0.13 0.0 T 2 -167.8326307 0.117452E-02 0.754E-02 0.11 1.0 T 3 -167.8337531 -0.112240E-02 0.226E-02 0.14 1.0 T 4 -167.8337780 -0.249545E-04 0.194E-02 0.14 1.0 T 5 -167.8338135 -0.354400E-04 0.610E-03 0.13 1.7 T 6 -167.8338151 -0.166730E-05 0.374E-03 0.13 2.7 T 7 -167.8338179 -0.273083E-05 0.873E-04 0.13 11.6 T 8 -167.8338180 -0.102835E-06 0.329E-04 0.13 30.7 T 9 -167.8338180 -0.987484E-08 0.172E-04 0.13 58.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982175 Eh change -0.1565575E-04 Eh gradient norm : 0.0011915 Eh/α predicted -0.7084675E-05 ( -54.75%) displ. norm : 0.1555293 α lambda -0.1259013E-04 maximum displ.: 0.0940501 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -167.8340477 -0.167834E+03 0.211E-02 0.13 0.0 T 2 -167.8322440 0.180368E-02 0.935E-02 0.10 1.0 T 3 -167.8340381 -0.179407E-02 0.171E-02 0.14 1.0 T 4 -167.8340222 0.159596E-04 0.189E-02 0.14 1.0 T 5 -167.8340646 -0.424217E-04 0.403E-03 0.13 2.5 T 6 -167.8340648 -0.169640E-06 0.246E-03 0.13 4.1 T 7 -167.8340657 -0.988888E-06 0.731E-04 0.13 13.8 T 8 -167.8340658 -0.705070E-07 0.306E-04 0.13 33.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982316 Eh change -0.1405603E-04 Eh gradient norm : 0.0009085 Eh/α predicted -0.6366051E-05 ( -54.71%) displ. norm : 0.1562354 α lambda -0.1167855E-04 maximum displ.: 0.0967901 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -167.8340250 -0.167834E+03 0.203E-02 0.13 0.0 T 2 -167.8335940 0.430971E-03 0.467E-02 0.12 1.0 T 3 -167.8338760 -0.282043E-03 0.307E-02 0.14 1.0 T 4 -167.8340079 -0.131836E-03 0.168E-02 0.13 1.0 T 5 -167.8340290 -0.210768E-04 0.442E-03 0.13 2.3 T 6 -167.8340292 -0.285130E-06 0.289E-03 0.13 3.5 T 7 -167.8340308 -0.153913E-05 0.595E-04 0.13 17.0 T 8 -167.8340308 -0.381326E-07 0.325E-04 0.13 31.1 T 9 -167.8340308 0.174396E-09 0.178E-04 0.13 56.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982449 Eh change -0.1332592E-04 Eh gradient norm : 0.0008984 Eh/α predicted -0.5905301E-05 ( -55.69%) displ. norm : 0.1719602 α lambda -0.1261709E-04 maximum displ.: 0.1067950 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -167.8340792 -0.167834E+03 0.243E-02 0.13 0.0 T 2 -167.8331953 0.883891E-03 0.676E-02 0.11 1.0 T 3 -167.8338835 -0.688202E-03 0.364E-02 0.14 1.0 T 4 -167.8340864 -0.202866E-03 0.151E-02 0.13 1.0 T 5 -167.8340853 0.103816E-05 0.584E-03 0.13 1.7 T 6 -167.8340881 -0.273035E-05 0.327E-03 0.13 3.1 T 7 -167.8340898 -0.178326E-05 0.864E-04 0.13 11.7 T 8 -167.8340899 -0.864270E-07 0.378E-04 0.13 26.7 T 9 -167.8340899 -0.493756E-08 0.207E-04 0.13 48.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982593 Eh change -0.1441708E-04 Eh gradient norm : 0.0011074 Eh/α predicted -0.6395084E-05 ( -55.64%) displ. norm : 0.1967027 α lambda -0.1426851E-04 maximum displ.: 0.1219430 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -167.8342013 -0.167834E+03 0.275E-02 0.13 0.0 T 2 -167.8340126 0.188690E-03 0.388E-02 0.12 1.0 T 3 -167.8335656 0.446942E-03 0.579E-02 0.16 1.0 T 4 -167.8341908 -0.625148E-03 0.184E-02 0.13 1.0 T 5 -167.8342007 -0.992845E-05 0.581E-03 0.13 1.7 T 6 -167.8342041 -0.343639E-05 0.270E-03 0.13 3.7 T 7 -167.8342052 -0.109020E-05 0.519E-04 0.13 19.5 T 8 -167.8342052 -0.375346E-08 0.453E-04 0.13 22.3 T 9 -167.8342052 -0.708326E-09 0.232E-04 0.13 43.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982750 Eh change -0.1572961E-04 Eh gradient norm : 0.0012016 Eh/α predicted -0.7259998E-05 ( -53.85%) displ. norm : 0.1783888 α lambda -0.1287461E-04 maximum displ.: 0.1102840 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -167.8340087 -0.167834E+03 0.256E-02 0.13 0.0 T 2 -167.8340004 0.832734E-05 0.271E-02 0.13 1.0 T 3 -167.8339340 0.663737E-04 0.232E-02 0.14 1.0 T 4 -167.8332366 0.697378E-03 0.629E-02 0.11 1.0 T 5 -167.8340010 -0.764401E-03 0.881E-03 0.13 1.1 T 6 -167.8340080 -0.695783E-05 0.354E-03 0.13 2.9 T 7 -167.8340100 -0.208460E-05 0.117E-03 0.13 8.7 T 8 -167.8340103 -0.209475E-06 0.526E-04 0.13 19.2 T 9 -167.8340103 -0.313271E-07 0.207E-04 0.13 48.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6982892 Eh change -0.1413610E-04 Eh gradient norm : 0.0011234 Eh/α predicted -0.6532010E-05 ( -53.79%) displ. norm : 0.1718235 α lambda -0.1210081E-04 maximum displ.: 0.1056549 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -167.8340432 -0.167834E+03 0.249E-02 0.13 0.0 T 2 -167.8339720 0.712357E-04 0.322E-02 0.12 1.0 T 3 -167.8336659 0.306092E-03 0.448E-02 0.15 1.0 T 4 -167.8339651 -0.299193E-03 0.239E-02 0.12 1.0 T 5 -167.8340385 -0.734270E-04 0.763E-03 0.13 1.3 T 6 -167.8340446 -0.612265E-05 0.311E-03 0.13 3.3 T 7 -167.8340462 -0.155450E-05 0.841E-04 0.13 12.0 T 8 -167.8340462 -0.775925E-07 0.480E-04 0.13 21.0 T 9 -167.8340463 -0.154728E-07 0.225E-04 0.13 44.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -165.6983019 Eh change -0.1269100E-04 Eh gradient norm : 0.0007526 Eh/α predicted -0.6132098E-05 ( -51.68%) displ. norm : 0.1406844 α lambda -0.8562871E-05 maximum displ.: 0.0869652 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.6042309 α energy gain -0.1402300E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0055326653408768E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010114 0.010332 0.010516 0.010650 0.010751 0.010879 0.010934 0.011072 0.011301 0.011355 0.011630 Highest eigenvalues 2.173176 2.250305 2.255472 2.256364 2.371922 2.383513 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -167.8339878 -0.167834E+03 0.202E-02 0.13 0.0 T 2 -167.8338872 0.100564E-03 0.296E-02 0.12 1.0 T 3 -167.8336376 0.249598E-03 0.430E-02 0.15 1.0 T 4 -167.8339741 -0.336435E-03 0.144E-02 0.13 1.0 T 5 -167.8339903 -0.162069E-04 0.423E-03 0.13 2.4 T 6 -167.8339906 -0.327142E-06 0.197E-03 0.13 5.1 T 7 -167.8339912 -0.558641E-06 0.534E-04 0.13 18.9 T 8 -167.8339912 -0.510400E-08 0.366E-04 0.13 27.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -165.6983113 Eh change -0.9408113E-05 Eh gradient norm : 0.0007588 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0219804 α lambda -0.3657123E-05 maximum displ.: 0.0088436 α in ANC's #17, #2, #9, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -167.8341750 -0.167834E+03 0.542E-03 0.13 0.0 T 2 -167.8341111 0.639361E-04 0.187E-02 0.12 1.0 T 3 -167.8341675 -0.563595E-04 0.690E-03 0.13 1.5 T 4 -167.8341743 -0.686813E-05 0.388E-03 0.13 2.6 T 5 -167.8341760 -0.162660E-05 0.107E-03 0.13 9.4 T 6 -167.8341760 0.153196E-08 0.546E-04 0.13 18.5 T 7 -167.8341760 -0.427000E-07 0.149E-04 0.13 67.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.066 sec * total energy : -165.6983158 Eh change -0.4508689E-05 Eh gradient norm : 0.0004045 Eh/α predicted -0.1882801E-05 ( -58.24%) displ. norm : 0.0805851 α lambda -0.9449971E-05 maximum displ.: 0.0315664 α in ANC's #17, #2, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 152 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0572333 Eh -35.9144 kcal/mol total RMSD : 3.6265210 a0 1.9191 Å total power (kW/mol): -0.9885915 (step) -4.3634 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 34.438 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 1.281 sec ( 3.720%) ANC generation ... 0 min, 0.067 sec ( 0.195%) coordinate transformation ... 0 min, 0.011 sec ( 0.031%) single point calculation ... 0 min, 32.890 sec ( 95.504%) optimization log ... 0 min, 0.071 sec ( 0.207%) hessian update ... 0 min, 0.013 sec ( 0.037%) rational function ... 0 min, 0.061 sec ( 0.177%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -2.45163594864579 3.50918280752839 6.20476316628255 Mo -2.57962208311601 1.73523637479957 5.33291626100756 N -2.65492430872873 0.79402633460694 7.07614238235400 C -1.46004821852221 0.69824253961078 7.88790198664736 C -0.52417782908176 1.86091693545040 7.57436342798487 N -0.43667871170221 2.03608501184570 6.11356007613128 C -0.08036662435115 3.42012634023711 5.78265966607946 C -1.25796955338263 4.32500586345892 6.17447938272741 C 0.54391220946481 1.09273670670329 5.54505093740729 C -0.09721372699688 0.45459998377420 4.30316342415385 N -1.44767399150699 0.18446065881179 4.68637696678520 H -1.35246589121378 5.13931062225055 5.44129887938849 H -1.07938610877540 4.78320085163655 7.16187331921916 H 0.08257604867682 3.47795242518520 4.70411648559608 H 0.83804764949271 3.72134652899391 6.30435498700133 H 0.44507422493167 -0.45359380732672 4.01698953889956 H -0.04290329018286 1.16707028597410 3.46347253729159 H 0.73774048324520 0.29828629734739 6.26809656304637 H 1.48384291566400 1.59857008919255 5.30695338456738 H -1.70101844860727 0.71840846072385 8.96061481816846 H -0.95384348915898 -0.26241388939115 7.68245402319086 H -0.94080283877555 2.76600194795579 8.01660248180354 H 0.47209948201336 1.69257119645476 8.00068170137321 C -3.44788450858515 3.95893879411414 7.12574108290769 C -3.95751117336898 5.40242674218457 6.89556936506794 O -4.75558303467877 5.53803691340001 5.72090728770449 C -4.18248187139708 5.96504825159965 4.60786184476253 O -3.00451485950698 6.23660520886321 4.48784944181847 C -5.17807237321576 6.22919647631260 3.52586641354541 N -6.30763039651683 6.77528384703519 3.92571059067806 C -7.17220202734842 7.14830994026728 2.97598727125483 N -6.99938547959713 7.08165698621254 1.68988641585919 C -5.85385542559959 6.52129720864035 1.24703104453910 C -5.62903914341167 6.41001186323458 -0.13917596242567 C -4.48238690858472 5.81927297312482 -0.59499984497634 C -3.53008615508829 5.31211854463506 0.30424400577017 C -3.71376586195322 5.41255612202760 1.65751120592658 C -4.86945798683578 6.03958233176224 2.15761372140978 C -2.00110000474050 -1.10960989241116 4.46321996775184 C -3.09550108316051 -1.10480235030706 3.33860021485523 O -3.39441003399224 0.19268186336152 2.82815596685854 C -3.92425691137471 1.09431657570047 3.73336621204138 O -4.21025024122136 0.66436582963197 4.91401528771567 C -4.81213593643846 2.13601133304574 3.20586254126016 N -5.28510716733105 2.92511440115720 4.16680141238949 C -6.27719370902416 3.75388952017262 3.85210249178570 N -6.86610512273216 3.86626197521397 2.69539923671718 C -6.33677724836693 3.16564303846048 1.66686517688951 C -6.89356902766587 3.32384549559285 0.38407782709390 C -6.36835006185833 2.64242367815358 -0.68023573499095 C -5.27067522953395 1.78970011362060 -0.50347265954683 C -4.71606559573039 1.60759027407126 0.73723360317182 C -5.24193444616510 2.27628179065910 1.85674636221380 C -3.68212839653203 -0.08227900004538 7.57531900491927 C -4.80208420657157 0.65538164214171 8.33584130847343 O -5.58377306156643 1.48593291339822 7.47171335615975 C -6.45941229640061 0.88974559059484 6.67362620847307 O -6.61076882414938 -0.31600312363391 6.59975901290238 C -7.34322110533748 1.86049456894047 5.97448342456148 N -7.63084833162065 2.96397603299062 6.64349188554872 C -8.55580915025083 3.76951289353838 6.12026486817180 N -9.24746571321888 3.57740790958714 5.03265686981420 C -8.94547499103527 2.48402590572440 4.29821949357209 C -9.62428054325415 2.25658232121385 3.08674719635426 C -9.29738893433146 1.17247380462673 2.31659526564933 C -8.29356162728020 0.28016853538142 2.72327309357773 C -7.62959806059051 0.46516721744109 3.90803194907488 C -7.95159909926887 1.55962628348926 4.72964573368509 H -3.06847650036099 3.95399231971003 8.16871918184778 H -4.30951283660136 3.28987278189707 7.05027716000543 H -3.11858578511461 6.10290092469592 6.83206596797739 H -4.62276855155002 5.67786146105117 7.71704120671822 H -8.10054805468548 7.57568597625128 3.33299372308884 H -6.38426461810154 6.79046058097021 -0.80810511900137 H -4.30527286794251 5.72884131430956 -1.65573291548061 H -2.64146047259343 4.83354173716436 -0.07699897008811 H -2.98755756023637 5.00362539273035 2.34306799730068 H -2.47011169588330 -1.47739524003534 5.38663947975897 H -1.21773854772295 -1.82049672729930 4.17237711835587 H -4.02139562314265 -1.56366195601757 3.70895496537042 H -2.75226915231500 -1.64716447403519 2.45488973882974 H -6.65485105882979 4.36405236271236 4.65462670176767 H -7.72435355325267 4.00336328559652 0.27988658849438 H -6.79298968197681 2.76658796931690 -1.66445328154254 H -4.85880009814635 1.27165252940685 -1.35584428959481 H -3.86769494769471 0.95646496828096 0.86805672216062 H -4.16863096946499 -0.60815047042047 6.74760460260135 H -3.26989366032328 -0.83513128654003 8.26111151608854 H -5.46294069717487 -0.07938443486506 8.80827690635731 H -4.39239320690040 1.34138642345082 9.07906490181748 H -8.77315139489217 4.66561530260140 6.68897702289485 H -10.37411611733547 2.96962574823380 2.78390470074462 H -9.80537309601886 1.00078150165444 1.37997687227822 H -8.04220172227941 -0.55777149220904 2.09020601600562 H -6.85256287754833 -0.21464204717262 4.22630581151456 N -2.21905094274297 2.54855638747880 3.71119260346944 N -1.93362974637100 2.92661127785049 2.58956693576203 H -1.49601154727471 2.21667297249625 1.97583427643765 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9808 N1-C8=1.4461 N1-C24=1.4293 Mo2-N1=1.9808 Mo2-N3=1.9825 Mo2-N6=2.3005 Mo2-N11=2.0259 Mo2-C42=2.1857 Mo2-O43=1.9953 Mo2-N96=1.8497 N3-Mo2=1.9825 N3-C4=1.4477 N3-C54=1.4395 C4-N3=1.4477 C4-C5=1.5251 C4-H20=1.0996 C4-H21=1.1051 C5-C4=1.5251 C5-N6=1.4739 C5-H22=1.0901 C5-H23=1.0967 N6-Mo2=2.3005 N6-C5=1.4739 N6-C7=1.4670 N6-C9=1.4747 C7-N6=1.4670 C7-C8=1.5359 C7-H14=1.0923 C7-H15=1.0984 C8-N1=1.4461 C8-C7=1.5359 C8-H12=1.0998 C8-H13=1.1031 C9-N6=1.4747 C9-C10=1.5364 C9-H18=1.0916 C9-H19=1.0936 C10-C9=1.5364 C10-N11=1.4295 C10-H16=1.0958 C10-H17=1.1026 N11-Mo2=2.0259 N11-C10=1.4295 N11-C39=1.4250 H12-C8=1.0998 H13-C8=1.1031 H14-C7=1.0923 H15-C7=1.0984 H16-C10=1.0958 H17-C10=1.1026 H18-C9=1.0916 H19-C9=1.0936 H20-C4=1.0996 H21-C4=1.1051 H22-C5=1.0901 H23-C5=1.0967 C24-N1=1.4293 C24-C25=1.5480 C24-H69=1.1099 C24-H70=1.0935 C25-C24=1.5480 C25-O26=1.4266 C25-H71=1.0948 C25-H72=1.0924 O26-C25=1.4266 O26-C27=1.3227 C27-O26=1.3227 C27-O28=1.2148 C27-C29=1.4939 O28-C27=1.2148 C29-C27=1.4939 C29-N30=1.3168 C29-C38=1.4154 N30-C29=1.3168 N30-C31=1.3374 C31-N30=1.3374 C31-N32=1.2994 C31-H73=1.0826 N32-C31=1.2994 N32-C33=1.3499 C33-N32=1.3499 C33-C34=1.4087 C33-C38=1.4249 C34-C33=1.4087 C34-C35=1.3680 C34-H74=1.0782 C35-C34=1.3680 C35-C36=1.4045 C35-H75=1.0792 C36-C35=1.4045 C36-C37=1.3694 C36-H76=1.0789 C37-C36=1.3694 C37-C38=1.4067 C37-H77=1.0792 C38-C29=1.4154 C38-C33=1.4249 C38-C37=1.4067 C39-N11=1.4250 C39-C40=1.5692 C39-H78=1.0991 C39-H79=1.0971 C40-C39=1.5692 C40-O41=1.4260 C40-H80=1.0977 C40-H81=1.0922 O41-C40=1.4260 O41-C42=1.3831 C42-Mo2=2.1857 C42-O41=1.3831 C42-O43=1.2886 C42-C44=1.4669 O43-Mo2=1.9953 O43-C42=1.2886 C44-C42=1.4669 C44-N45=1.3303 C44-C53=1.4229 N45-C44=1.3303 N45-C46=1.3305 C46-N45=1.3305 C46-N47=1.3028 C46-H82=1.0766 N47-C46=1.3028 N47-C48=1.3524 C48-N47=1.3524 C48-C49=1.4073 C48-C53=1.4233 C49-C48=1.4073 C49-C50=1.3686 C49-H83=1.0783 C50-C49=1.3686 C50-C51=1.4012 C50-H84=1.0791 C51-C50=1.4012 C51-C52=1.3712 C51-H85=1.0791 C52-C51=1.3712 C52-C53=1.4061 C52-H86=1.0774 C53-C44=1.4229 C53-C48=1.4233 C53-C52=1.4061 C54-N3=1.4395 C54-C55=1.5417 C54-H87=1.0947 C54-H88=1.0987 C55-C54=1.5417 C55-O56=1.4309 C55-H89=1.0954 C55-H90=1.0913 O56-C55=1.4309 O56-C57=1.3263 C57-O56=1.3263 C57-O58=1.2175 C57-C59=1.4874 O58-C57=1.2175 C59-C57=1.4874 C59-N60=1.3221 C59-C68=1.4178 N60-C59=1.3221 N60-C61=1.3335 C61-N60=1.3335 C61-N62=1.3031 C61-H91=1.0834 N62-C61=1.3031 N62-C63=1.3513 C63-N62=1.3513 C63-C64=1.4072 C63-C68=1.4242 C64-C63=1.4072 C64-C65=1.3694 C64-H92=1.0781 C65-C64=1.3694 C65-C66=1.4033 C65-H93=1.0792 C66-C65=1.4033 C66-C67=1.3707 C66-H94=1.0799 C67-C66=1.3707 C67-C68=1.4059 C67-H95=1.0804 C68-C59=1.4178 C68-C63=1.4242 C68-C67=1.4059 H69-C24=1.1099 H70-C24=1.0935 H71-C25=1.0948 H72-C25=1.0924 H73-C31=1.0826 H74-C34=1.0782 H75-C35=1.0792 H76-C36=1.0789 H77-C37=1.0792 H78-C39=1.0991 H79-C39=1.0971 H80-C40=1.0977 H81-C40=1.0922 H82-C46=1.0766 H83-C49=1.0783 H84-C50=1.0791 H85-C51=1.0791 H86-C52=1.0774 H87-C54=1.0947 H88-C54=1.0987 H89-C55=1.0954 H90-C55=1.0913 H91-C61=1.0834 H92-C64=1.0781 H93-C65=1.0792 H94-C66=1.0799 H95-C67=1.0804 N96-Mo2=1.8497 N96-N97=1.2176 N97-N96=1.2176 N97-H98=1.0355 H98-N97=1.0355 C H Rav=1.0901 sigma=0.0094 Rmin=1.0766 Rmax=1.1099 39 C C Rav=1.4367 sigma=0.0613 Rmin=1.3680 Rmax=1.5692 30 N H Rav=1.0355 sigma=0.0000 Rmin=1.0355 Rmax=1.0355 1 N C Rav=1.3792 sigma=0.0624 Rmin=1.2994 Rmax=1.4747 21 N N Rav=1.2176 sigma=0.0000 Rmin=1.2176 Rmax=1.2176 1 O C Rav=1.3374 sigma=0.0808 Rmin=1.2148 Rmax=1.4309 9 Mo C Rav=2.1857 sigma=0.0000 Rmin=2.1857 Rmax=2.1857 1 Mo N Rav=2.0279 sigma=0.1485 Rmin=1.8497 Rmax=2.3005 5 Mo O Rav=1.9953 sigma=0.0000 Rmin=1.9953 Rmax=1.9953 1 selected bond angles (degree) -------------------- C8-N1-Mo2=123.32 C24-N1-Mo2=121.36 C24-N1-C8=114.29 N3-Mo2-N1= 92.33 N6-Mo2-N1= 70.93 N6-Mo2-N3= 78.41 N11-Mo2-N1=142.18 N11-Mo2-N3= 86.47 N11-Mo2-N6= 71.82 C42-Mo2-N1=128.64 C42-Mo2-N3=118.74 C42-Mo2-N6=149.29 C42-Mo2-N11= 83.44 O43-Mo2-N1=128.75 O43-Mo2-N3= 84.19 O43-Mo2-N6=154.52 O43-Mo2-N11= 88.78 O43-Mo2-C42= 35.53 N96-Mo2-N1= 88.83 N96-Mo2-N3=170.77 N96-Mo2-N6= 93.35 N96-Mo2-N11= 87.01 N96-Mo2-C42= 66.87 N96-Mo2-O43=102.19 C4-N3-Mo2=119.54 C54-N3-Mo2=128.39 C54-N3-C4=110.75 C5-C4-N3=109.92 H20-C4-N3=111.40 H20-C4-C5=108.73 H21-C4-N3=109.35 H21-C4-C5=110.08 H21-C4-H20=107.32 N6-C5-C4=109.32 H22-C5-C4=108.36 H22-C5-N6=109.03 H23-C5-C4=111.13 H23-C5-N6=110.46 H23-C5-H22=108.48 C5-N6-Mo2=105.40 C7-N6-Mo2=105.85 C7-N6-C5=110.49 C9-N6-Mo2=113.89 C9-N6-C5=110.22 C9-N6-C7=110.80 C8-C7-N6=108.18 H14-C7-N6=107.99 H14-C7-C8=109.58 H15-C7-N6=110.78 H15-C7-C8=111.00 H15-C7-H14=109.25 C7-C8-N1=107.81 H12-C8-N1=111.15 H12-C8-C7=109.39 H13-C8-N1=110.44 H13-C8-C7=110.42 H13-C8-H12=107.64 C10-C9-N6=107.45 H18-C9-N6=109.17 H18-C9-C10=107.89 H19-C9-N6=111.07 H19-C9-C10=112.01 H19-C9-H18=109.16 N11-C10-C9=104.83 H16-C10-C9=110.42 H16-C10-N11=112.39 H17-C10-C9=109.07 H17-C10-N11=111.89 H17-C10-H16=108.20 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=110.71 N3-Mo2-N1-C24=303.01 N6-Mo2-N1-C8= 33.82 N6-Mo2-N1-C24=226.12 N11-Mo2-N1-C8= 23.47 N11-Mo2-N1-C24=215.77 C42-Mo2-N1-C8=241.16 C42-Mo2-N1-C24= 73.45 O43-Mo2-N1-C8=195.13 O43-Mo2-N1-C24= 27.42 N96-Mo2-N1-C8=299.87 N96-Mo2-N1-C24=132.16 C4-N3-Mo2-N1=287.47 C4-N3-Mo2-N6=357.46 C4-N3-Mo2-N11= 69.61 C4-N3-Mo2-C42=150.15 C4-N3-Mo2-O43=158.75 C4-N3-Mo2-N96= 24.50 C54-N3-Mo2-N1=121.87 C54-N3-Mo2-N6=191.86 C54-N3-Mo2-N11=264.01 C54-N3-Mo2-C42=344.55 C54-N3-Mo2-O43=353.15 C54-N3-Mo2-N96=218.89 C5-C4-N3-Mo2= 26.17 C5-C4-N3-C54=194.14 H20-C4-N3-Mo2=146.76 H20-C4-N3-C54=314.73 H21-C4-N3-Mo2=265.22 H21-C4-N3-C54= 73.19 N6-C5-C4-N3=315.00 N6-C5-C4-H20=192.81 N6-C5-C4-H21= 75.51 H22-C5-C4-N3= 73.71 H22-C5-C4-H20=311.52 H22-C5-C4-H21=194.23 H23-C5-C4-N3=192.81 H23-C5-C4-H20= 70.62 H23-C5-C4-H21=313.33 C5-N6-Mo2-N1= 74.78 C5-N6-Mo2-N3=338.19 C5-N6-Mo2-N11=248.12 C5-N6-Mo2-C42=210.17 C5-N6-Mo2-O43=290.30 C5-N6-Mo2-N96=162.37 C7-N6-Mo2-N1=317.67 C7-N6-Mo2-N3=221.08 C7-N6-Mo2-N11=131.01 C7-N6-Mo2-C42= 93.06 C7-N6-Mo2-O43=173.19 C7-N6-Mo2-N96= 45.27 C9-N6-Mo2-N1=195.70 C9-N6-Mo2-N3= 99.12 C9-N6-Mo2-N11= 9.05 C9-N6-Mo2-C42=331.09 C9-N6-Mo2-O43= 51.22 C9-N6-Mo2-N96=283.30 Mo2-N6-C5-C4= 40.74 Mo2-N6-C5-H22=282.44 Mo2-N6-C5-H23=163.32 C7-N6-C5-C4=154.65 C7-N6-C5-H22= 36.35 C7-N6-C5-H23=277.24 C9-N6-C5-C4=277.44 C9-N6-C5-H22=159.14 C9-N6-C5-H23= 40.03 C8-C7-N6-Mo2= 45.92 C8-C7-N6-C5=292.29 C8-C7-N6-C9=169.84 H14-C7-N6-Mo2=287.40 H14-C7-N6-C5=173.77 H14-C7-N6-C9= 51.32 H15-C7-N6-Mo2=167.79 H15-C7-N6-C5= 54.17 H15-C7-N6-C9=291.72 C7-C8-N1-Mo2=342.42 C7-C8-N1-C24=150.91 H12-C8-N1-Mo2=102.29 H12-C8-N1-C24=270.79 H13-C8-N1-Mo2=221.70 H13-C8-N1-C24= 30.19 N1-C8-C7-N6=337.04 N1-C8-C7-H14= 94.55 N1-C8-C7-H15=215.31 H12-C8-C7-N6=216.06 H12-C8-C7-H14=333.57 H12-C8-C7-H15= 94.33 H13-C8-C7-N6= 97.77 H13-C8-C7-H14=215.28 H13-C8-C7-H15=336.04 C10-C9-N6-Mo2= 15.94 C10-C9-N6-C5=134.14 C10-C9-N6-C7=256.75 H18-C9-N6-Mo2=259.18 H18-C9-N6-C5= 17.38 H18-C9-N6-C7=139.99 H19-C9-N6-Mo2=138.77 H19-C9-N6-C5=256.96 H19-C9-N6-C7= 19.58 N11-C10-C9-N6=318.19 N11-C10-C9-H18= 75.78 N11-C10-C9-H19=195.95 H16-C10-C9-N6=196.93 H16-C10-C9-H18=314.51 H16-C10-C9-H19= 74.68 H17-C10-C9-N6= 78.16 H17-C10-C9-H18=195.75 H17-C10-C9-H19=315.92 CMA Distance (Angstroems) --------------------------- R(CMA): 2.8434 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 278 : : # atomic orbitals 277 : : # shells 157 : : # electrons 298 : : 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 -167.8341760 -0.167834E+03 0.680E-05 0.13 0.0 T 2 -167.8341760 0.993481E-09 0.124E-04 0.13 81.7 T 3 -167.8341760 0.241047E-08 0.136E-04 0.13 74.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7790318 -21.1985 ... ... ... ... 143 2.0000 -0.3963004 -10.7839 144 2.0000 -0.3954690 -10.7613 145 2.0000 -0.3953215 -10.7572 146 2.0000 -0.3753442 -10.2136 147 2.0000 -0.3630531 -9.8792 148 2.0000 -0.3541668 -9.6374 149 1.8367 -0.3371306 -9.1738 (HOMO) 150 0.1385 -0.3323627 -9.0440 (LUMO) 151 0.0248 -0.3306734 -8.9981 152 -0.3178834 -8.6500 153 -0.2808244 -7.6416 154 -0.2805824 -7.6350 ... ... ... 277 2.0561939 55.9519 ------------------------------------------------------------- HL-Gap 0.0047680 Eh 0.1297 eV Fermi-level -0.3348314 Eh -9.1112 eV SCC (total) 0 d, 0 h, 0 min, 0.132 sec SCC setup ... 0 min, 0.003 sec ( 2.105%) Dispersion ... 0 min, 0.003 sec ( 2.234%) classical contributions ... 0 min, 0.000 sec ( 0.225%) integral evaluation ... 0 min, 0.015 sec ( 11.246%) iterations ... 0 min, 0.044 sec ( 32.945%) molecular gradient ... 0 min, 0.066 sec ( 50.048%) printout ... 0 min, 0.002 sec ( 1.157%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.698315767158 Eh :: :: total w/o Gsasa/hb -165.659601658671 Eh :: :: gradient norm 0.000392930262 Eh/a0 :: :: HOMO-LUMO gap 0.129743313848 eV :: ::.................................................:: :: SCC energy -167.834175997563 Eh :: :: -> isotropic ES 0.319379296111 Eh :: :: -> anisotropic ES -0.011042380042 Eh :: :: -> anisotropic XC 0.094793248593 Eh :: :: -> dispersion -0.178687266815 Eh :: :: -> Gsolv -0.092643782638 Eh :: :: -> Gelec -0.053929674152 Eh :: :: -> Gsasa -0.043237988358 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.122401056463 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000340 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 45.49 min estimated wall time 5.69 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.06 16.00 24.55 27.64 35.06 40.55 eigval : 42.78 44.85 49.05 53.41 61.58 67.47 eigval : 73.67 75.45 81.92 91.21 94.71 101.93 eigval : 106.44 110.64 114.71 120.86 131.33 134.85 eigval : 143.31 150.94 157.60 160.94 171.01 172.74 eigval : 179.98 193.22 193.95 202.57 204.48 208.05 eigval : 212.77 223.44 234.49 240.76 243.49 255.94 eigval : 259.00 270.23 270.40 275.52 302.65 308.33 eigval : 317.42 320.56 331.10 339.11 342.52 347.52 eigval : 363.16 367.48 388.09 389.06 393.95 398.76 eigval : 402.01 410.78 419.02 420.83 430.66 435.67 eigval : 438.51 440.54 442.61 449.67 461.83 465.66 eigval : 476.99 489.69 497.14 499.70 502.06 507.55 eigval : 512.28 513.87 523.58 525.09 547.94 550.12 eigval : 560.66 562.41 569.10 580.81 584.77 608.33 eigval : 613.12 620.21 628.21 648.76 649.99 656.81 eigval : 661.89 698.94 701.12 737.10 750.13 755.73 eigval : 762.03 769.65 770.83 776.01 777.62 780.82 eigval : 795.24 804.93 805.22 805.89 830.48 843.53 eigval : 856.15 860.55 868.71 870.14 871.08 874.61 eigval : 876.87 887.58 888.97 892.46 893.03 895.74 eigval : 906.32 907.76 913.03 918.82 920.22 921.75 eigval : 923.52 930.53 942.21 961.50 967.87 969.57 eigval : 974.50 980.80 985.24 1016.41 1019.29 1023.39 eigval : 1035.10 1037.39 1041.80 1044.27 1053.18 1064.37 eigval : 1065.32 1068.09 1072.00 1076.98 1091.61 1093.28 eigval : 1104.64 1106.93 1121.01 1122.94 1129.82 1136.30 eigval : 1141.82 1142.24 1144.33 1151.70 1169.03 1172.74 eigval : 1174.67 1177.38 1178.05 1195.14 1199.50 1202.31 eigval : 1204.49 1209.58 1213.22 1216.02 1222.41 1224.07 eigval : 1226.08 1226.53 1229.53 1230.45 1232.90 1236.47 eigval : 1240.05 1243.66 1245.04 1248.48 1260.87 1261.68 eigval : 1264.42 1291.22 1292.32 1301.26 1303.06 1304.20 eigval : 1305.33 1309.74 1314.05 1316.72 1318.54 1321.48 eigval : 1322.37 1322.93 1325.24 1328.36 1330.29 1336.84 eigval : 1340.21 1342.47 1344.34 1349.75 1364.51 1381.14 eigval : 1383.37 1389.02 1411.64 1412.92 1424.54 1426.74 eigval : 1429.64 1434.65 1435.91 1441.14 1452.93 1453.67 eigval : 1455.99 1457.46 1461.20 1462.71 1467.38 1473.64 eigval : 1480.42 1499.86 1520.11 1524.72 1527.13 1532.59 eigval : 1541.22 1551.85 1592.60 1597.32 1597.78 1674.46 eigval : 1683.12 1703.40 2732.98 2786.85 2813.73 2821.56 eigval : 2863.67 2869.14 2876.93 2885.12 2892.97 2898.23 eigval : 2898.28 2915.98 2916.39 2924.35 2931.00 2933.20 eigval : 2944.72 2946.09 2967.73 2969.80 2971.07 2972.99 eigval : 2977.97 2985.03 3000.27 3045.39 3053.47 3079.93 eigval : 3089.26 3091.28 3092.94 3098.08 3098.97 3099.56 eigval : 3107.85 3110.84 3113.19 3113.49 3123.30 3131.89 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7790319 -21.1985 ... ... ... ... 137 2.0000 -0.4311213 -11.7314 138 2.0000 -0.4287066 -11.6657 139 2.0000 -0.4272826 -11.6270 140 2.0000 -0.4252021 -11.5703 141 2.0000 -0.4225835 -11.4991 142 2.0000 -0.4031613 -10.9706 143 2.0000 -0.3963004 -10.7839 144 2.0000 -0.3954686 -10.7612 145 2.0000 -0.3953212 -10.7572 146 2.0000 -0.3753452 -10.2137 147 2.0000 -0.3630540 -9.8792 148 2.0000 -0.3541676 -9.6374 149 1.8369 -0.3371323 -9.1738 (HOMO) 150 0.1383 -0.3323619 -9.0440 (LUMO) 151 0.0248 -0.3306734 -8.9981 152 -0.3178837 -8.6501 153 -0.2808237 -7.6416 154 -0.2805823 -7.6350 155 -0.2778858 -7.5617 156 -0.2739178 -7.4537 157 -0.2666737 -7.2566 158 -0.2649453 -7.2095 159 -0.2596696 -7.0660 160 -0.2446175 -6.6564 ... ... ... 277 2.0561931 55.9519 ------------------------------------------------------------- HL-Gap 0.0047704 Eh 0.1298 eV Fermi-level -0.3348318 Eh -9.1112 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.282 27.268 7.756 2 42 Mo 6.480 0.705 351.418 38.556 3 7 N 2.672 -0.327 28.409 7.916 4 6 C 3.845 0.008 20.404 6.425 5 6 C 3.814 -0.028 21.071 6.533 6 7 N 3.491 -0.076 22.715 7.079 7 6 C 3.812 -0.023 20.980 6.520 8 6 C 3.807 0.001 20.561 6.455 9 6 C 3.780 -0.032 21.172 6.555 10 6 C 3.830 0.010 20.389 6.425 11 7 N 2.680 -0.285 27.351 7.767 12 1 H 0.923 0.072 2.068 2.249 13 1 H 0.923 0.048 2.341 2.393 14 1 H 0.924 0.081 1.969 2.194 15 1 H 0.923 0.085 1.928 2.171 16 1 H 0.924 0.067 2.121 2.277 17 1 H 0.923 0.042 2.428 2.437 18 1 H 0.924 0.095 1.829 2.115 19 1 H 0.924 0.086 1.921 2.167 20 1 H 0.923 0.053 2.279 2.361 21 1 H 0.922 0.049 2.327 2.386 22 1 H 0.925 0.087 1.913 2.163 23 1 H 0.924 0.086 1.918 2.166 24 6 C 3.826 0.007 20.448 6.435 25 6 C 3.696 0.059 19.758 6.359 26 8 O 1.705 -0.250 18.136 5.750 27 6 C 2.723 0.352 21.026 7.507 28 8 O 0.856 -0.447 22.640 6.379 29 6 C 2.971 0.120 25.367 8.261 30 7 N 1.840 -0.294 28.474 7.908 31 6 C 2.906 0.164 24.463 8.110 32 7 N 1.837 -0.255 27.487 7.770 33 6 C 2.993 0.109 25.592 8.298 34 6 C 2.918 -0.047 29.157 8.855 35 6 C 2.916 -0.023 28.579 8.766 36 6 C 2.918 -0.029 28.718 8.788 37 6 C 2.912 -0.048 29.183 8.858 38 6 C 2.978 0.000 28.012 8.682 39 6 C 3.792 0.014 20.342 6.423 40 6 C 3.688 0.076 19.487 6.318 41 8 O 1.708 -0.325 19.437 5.953 42 6 C 3.671 0.314 16.110 5.753 43 8 O 1.648 -0.411 21.063 6.195 44 6 C 2.992 0.143 24.879 8.182 45 7 N 1.858 -0.333 29.505 8.051 46 6 C 2.896 0.207 23.622 7.969 47 7 N 1.838 -0.352 29.997 8.117 48 6 C 2.992 0.114 25.477 8.280 49 6 C 2.920 -0.055 29.370 8.887 50 6 C 2.916 -0.026 28.649 8.777 51 6 C 2.917 -0.032 28.808 8.802 52 6 C 2.914 -0.048 29.182 8.858 53 6 C 2.974 -0.029 28.713 8.790 54 6 C 3.789 0.020 20.246 6.408 55 6 C 3.699 0.065 19.641 6.338 56 8 O 1.704 -0.242 18.017 5.731 57 6 C 2.725 0.354 20.982 7.499 58 8 O 0.856 -0.464 23.003 6.430 59 6 C 2.967 0.113 25.502 8.283 60 7 N 1.839 -0.297 28.534 7.916 61 6 C 2.903 0.162 24.497 8.115 62 7 N 1.837 -0.285 28.229 7.874 63 6 C 2.991 0.119 25.369 8.262 64 6 C 2.918 -0.048 29.199 8.861 65 6 C 2.917 -0.027 28.680 8.782 66 6 C 2.916 -0.033 28.826 8.804 67 6 C 2.913 -0.046 29.145 8.853 68 6 C 2.978 0.005 27.896 8.664 69 1 H 0.922 0.047 2.354 2.399 70 1 H 0.924 0.086 1.919 2.167 71 1 H 0.924 0.074 2.039 2.233 72 1 H 0.924 0.082 1.959 2.189 73 1 H 0.925 0.050 2.317 2.380 74 1 H 0.926 0.080 1.979 2.200 75 1 H 0.926 0.078 1.999 2.211 76 1 H 0.926 0.063 2.165 2.301 77 1 H 0.926 0.058 2.219 2.330 78 1 H 0.923 0.053 2.281 2.362 79 1 H 0.924 0.058 2.223 2.332 80 1 H 0.924 0.036 2.500 2.473 81 1 H 0.924 0.072 2.064 2.247 82 1 H 0.926 0.090 1.880 2.144 83 1 H 0.926 0.058 2.227 2.334 84 1 H 0.926 0.074 2.039 2.233 85 1 H 0.926 0.068 2.102 2.267 86 1 H 0.926 0.053 2.286 2.364 87 1 H 0.924 0.060 2.203 2.321 88 1 H 0.923 0.043 2.411 2.428 89 1 H 0.924 0.061 2.191 2.315 90 1 H 0.924 0.082 1.963 2.191 91 1 H 0.925 0.044 2.397 2.421 92 1 H 0.926 0.072 2.060 2.244 93 1 H 0.926 0.072 2.066 2.248 94 1 H 0.926 0.056 2.251 2.346 95 1 H 0.926 0.030 2.590 2.517 96 7 N 1.886 -0.177 25.647 7.508 97 7 N 1.865 -0.263 27.682 7.799 98 1 H 0.858 0.145 1.436 1.878 Mol. C6AA /au·bohr⁶ : 128809.656280 Mol. C8AA /au·bohr⁸ : 3428281.741226 Mol. α(0) /au : 563.346667 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 3.246 -- 24 C 1.033 8 C 1.008 2 Mo 0.954 2 42 Mo 6.923 -- 96 N 1.122 1 N 0.954 11 N 0.922 3 N 0.871 43 O 0.704 6 N 0.517 42 C 0.362 97 N 0.279 45 N 0.128 3 7 N 3.194 -- 54 C 1.032 4 C 1.013 2 Mo 0.871 96 N 0.100 4 6 C 3.986 -- 3 N 1.013 5 C 0.991 20 H 0.959 21 H 0.944 5 6 C 3.959 -- 4 C 0.991 23 H 0.961 6 N 0.959 22 H 0.947 6 7 N 3.547 -- 7 C 0.969 9 C 0.964 5 C 0.959 2 Mo 0.517 7 6 C 3.964 -- 8 C 0.980 6 N 0.969 15 H 0.962 14 H 0.952 8 6 C 3.983 -- 1 N 1.008 7 C 0.980 13 H 0.957 12 H 0.940 9 6 C 3.955 -- 10 C 0.972 6 N 0.964 19 H 0.962 18 H 0.958 10 6 C 3.985 -- 11 N 1.019 9 C 0.972 16 H 0.959 17 H 0.937 11 7 N 3.193 -- 39 C 1.031 10 C 1.019 2 Mo 0.922 12 1 H 0.993 -- 8 C 0.940 13 1 H 0.996 -- 8 C 0.957 14 1 H 0.993 -- 7 C 0.952 15 1 H 0.991 -- 7 C 0.962 16 1 H 0.994 -- 10 C 0.959 17 1 H 0.995 -- 10 C 0.937 18 1 H 0.990 -- 9 C 0.958 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.993 -- 4 C 0.959 21 1 H 0.993 -- 4 C 0.944 22 1 H 0.992 -- 5 C 0.947 23 1 H 0.992 -- 5 C 0.961 24 6 C 3.984 -- 1 N 1.033 25 C 0.963 69 H 0.941 70 H 0.925 25 6 C 3.902 -- 72 H 0.966 71 H 0.963 24 C 0.963 26 O 0.928 26 8 O 2.347 -- 27 C 1.173 25 C 0.928 28 O 0.179 27 6 C 3.912 -- 28 O 1.675 26 O 1.173 29 C 0.965 28 8 O 1.997 -- 27 C 1.675 26 O 0.179 29 6 C 3.960 -- 30 N 1.470 38 C 1.249 27 C 0.965 30 7 N 3.035 -- 29 C 1.470 31 C 1.319 31 6 C 3.963 -- 32 N 1.536 30 N 1.319 73 H 0.955 32 7 N 3.052 -- 31 C 1.536 33 C 1.279 33 6 C 3.974 -- 32 N 1.279 34 C 1.273 38 C 1.225 34 6 C 3.981 -- 35 C 1.551 33 C 1.273 74 H 0.963 37 C 0.117 35 6 C 3.982 -- 34 C 1.551 36 C 1.323 75 H 0.966 36 6 C 3.986 -- 37 C 1.549 35 C 1.323 76 H 0.968 37 6 C 3.983 -- 36 C 1.549 38 C 1.284 77 H 0.958 34 C 0.117 38 6 C 3.986 -- 37 C 1.284 29 C 1.249 33 C 1.225 39 6 C 3.986 -- 11 N 1.031 79 H 0.962 78 H 0.945 40 C 0.945 40 6 C 3.915 -- 81 H 0.971 80 H 0.968 41 O 0.945 39 C 0.945 41 8 O 2.179 -- 42 C 0.980 40 C 0.945 42 6 C 3.926 -- 43 O 1.220 44 C 1.024 41 O 0.980 2 Mo 0.362 96 N 0.149 43 8 O 2.199 -- 42 C 1.220 2 Mo 0.704 44 6 C 3.965 -- 45 N 1.390 53 C 1.218 42 C 1.024 45 7 N 3.116 -- 44 C 1.390 46 C 1.336 2 Mo 0.128 46 6 C 3.943 -- 47 N 1.497 45 N 1.336 82 H 0.941 47 7 N 2.998 -- 46 C 1.497 48 C 1.260 48 6 C 3.969 -- 49 C 1.280 47 N 1.260 53 C 1.237 49 6 C 3.977 -- 50 C 1.540 48 C 1.280 83 H 0.966 52 C 0.113 50 6 C 3.977 -- 49 C 1.540 51 C 1.334 84 H 0.966 51 6 C 3.977 -- 52 C 1.534 50 C 1.334 85 H 0.967 52 6 C 3.985 -- 51 C 1.534 53 C 1.296 86 H 0.960 49 C 0.113 53 6 C 3.986 -- 52 C 1.296 48 C 1.237 44 C 1.218 54 6 C 3.986 -- 3 N 1.032 55 C 0.965 88 H 0.963 87 H 0.937 55 6 C 3.897 -- 89 H 0.968 90 H 0.966 54 C 0.965 56 O 0.922 56 8 O 2.350 -- 57 C 1.159 55 C 0.922 58 O 0.171 57 6 C 3.898 -- 58 O 1.664 56 O 1.159 59 C 0.980 58 8 O 1.959 -- 57 C 1.664 56 O 0.171 59 6 C 3.916 -- 60 N 1.441 68 C 1.242 57 C 0.980 60 7 N 3.013 -- 59 C 1.441 61 C 1.338 61 6 C 3.959 -- 62 N 1.513 60 N 1.338 91 H 0.955 62 7 N 3.010 -- 61 C 1.513 63 C 1.271 63 6 C 3.968 -- 64 C 1.277 62 N 1.271 68 C 1.227 64 6 C 3.968 -- 65 C 1.541 63 C 1.277 92 H 0.964 67 C 0.112 65 6 C 3.972 -- 64 C 1.541 66 C 1.329 93 H 0.967 66 6 C 3.978 -- 67 C 1.539 65 C 1.329 94 H 0.969 67 6 C 3.968 -- 66 C 1.539 68 C 1.289 95 H 0.964 64 C 0.112 68 6 C 3.985 -- 67 C 1.289 59 C 1.242 63 C 1.227 69 1 H 0.993 -- 24 C 0.941 70 1 H 0.992 -- 24 C 0.925 71 1 H 0.994 -- 25 C 0.963 72 1 H 0.992 -- 25 C 0.966 73 1 H 0.996 -- 31 C 0.955 74 1 H 0.993 -- 34 C 0.963 75 1 H 0.993 -- 35 C 0.966 76 1 H 0.995 -- 36 C 0.968 77 1 H 0.997 -- 37 C 0.958 78 1 H 0.994 -- 39 C 0.945 79 1 H 0.995 -- 39 C 0.962 80 1 H 0.998 -- 40 C 0.968 81 1 H 0.994 -- 40 C 0.971 82 1 H 0.991 -- 46 C 0.941 83 1 H 0.996 -- 49 C 0.966 84 1 H 0.994 -- 50 C 0.966 85 1 H 0.995 -- 51 C 0.967 86 1 H 0.997 -- 52 C 0.960 87 1 H 0.995 -- 54 C 0.937 88 1 H 0.996 -- 54 C 0.963 89 1 H 0.995 -- 55 C 0.968 90 1 H 0.992 -- 55 C 0.966 91 1 H 0.997 -- 61 C 0.955 92 1 H 0.994 -- 64 C 0.964 93 1 H 0.994 -- 65 C 0.967 94 1 H 0.996 -- 66 C 0.969 95 1 H 0.999 -- 67 C 0.964 96 7 N 3.270 -- 97 N 1.717 2 Mo 1.122 42 C 0.149 3 N 0.100 97 7 N 3.071 -- 96 N 1.717 98 H 0.886 2 Mo 0.279 98 1 H 0.948 -- 97 N 0.886 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.876 -1.928 0.246 full: 5.815 -2.813 0.297 16.436 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -78.938 49.612 -16.061 114.579 -15.424 94.999 q+dip: -81.751 61.527 -23.681 107.835 -19.054 105.432 full: -80.438 69.305 -19.387 104.760 -21.086 99.825 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 868.7729867 center of mass at/Å : -4.4824887 2.7164802 4.2676707 moments of inertia/u·Å² : 0.6785976E+04 0.1016675E+05 0.1126408E+05 rotational constants/cm⁻¹ : 0.2484187E-02 0.1658114E-02 0.1496584E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9807534 2 42 Mo 3 7 N 1.9825198 3 7 N 4 6 C 1.4477077 4 6 C 5 6 C 1.5251138 5 6 C 6 7 N 1.4738680 6 7 N 7 6 C 1.4669779 1 7 N 8 6 C 1.4461411 7 6 C 8 6 C 1.5359293 6 7 N 9 6 C 1.4746754 9 6 C 10 6 C 1.5364068 2 42 Mo 11 7 N 2.0258888 10 6 C 11 7 N 1.4295353 8 6 C 12 1 H 1.0998071 8 6 C 13 1 H 1.1030783 7 6 C 14 1 H 1.0923140 7 6 C 15 1 H 1.0983554 10 6 C 16 1 H 1.0958047 10 6 C 17 1 H 1.1025627 9 6 C 18 1 H 1.0915659 9 6 C 19 1 H 1.0936306 4 6 C 20 1 H 1.0996301 4 6 C 21 1 H 1.1051304 5 6 C 22 1 H 1.0901059 5 6 C 23 1 H 1.0966569 1 7 N 24 6 C 1.4293328 25 6 C 26 8 O 1.4265834 26 8 O 27 6 C 1.3227449 27 6 C 28 8 O 1.2148056 29 6 C 30 7 N 1.3168099 30 7 N 31 6 C 1.3373882 31 6 C 32 7 N 1.2993706 32 7 N 33 6 C 1.3499494 33 6 C 34 6 C 1.4087218 34 6 C 35 6 C 1.3680495 35 6 C 36 6 C 1.4045363 36 6 C 37 6 C 1.3693642 29 6 C 38 6 C 1.4153841 33 6 C 38 6 C 1.4248680 37 6 C 38 6 C 1.4067299 11 7 N 39 6 C 1.4250257 40 6 C 41 8 O 1.4259613 2 42 Mo 42 6 C 2.1857224 (max) 41 8 O 42 6 C 1.3831445 2 42 Mo 43 8 O 1.9952921 42 6 C 43 8 O 1.2886359 42 6 C 44 6 C 1.4668734 44 6 C 45 7 N 1.3303343 45 7 N 46 6 C 1.3304659 46 6 C 47 7 N 1.3028457 47 7 N 48 6 C 1.3523822 48 6 C 49 6 C 1.4073340 49 6 C 50 6 C 1.3685592 50 6 C 51 6 C 1.4011685 51 6 C 52 6 C 1.3711704 44 6 C 53 6 C 1.4228554 48 6 C 53 6 C 1.4232707 52 6 C 53 6 C 1.4060567 3 7 N 54 6 C 1.4395266 54 6 C 55 6 C 1.5417000 55 6 C 56 8 O 1.4309334 56 8 O 57 6 C 1.3263208 57 6 C 58 8 O 1.2174545 59 6 C 60 7 N 1.3221095 60 7 N 61 6 C 1.3334950 61 6 C 62 7 N 1.3031441 62 7 N 63 6 C 1.3513257 63 6 C 64 6 C 1.4071862 64 6 C 65 6 C 1.3694100 65 6 C 66 6 C 1.4033051 66 6 C 67 6 C 1.3706663 59 6 C 68 6 C 1.4178388 63 6 C 68 6 C 1.4242306 67 6 C 68 6 C 1.4059071 24 6 C 69 1 H 1.1098551 24 6 C 70 1 H 1.0935025 25 6 C 71 1 H 1.0947570 25 6 C 72 1 H 1.0923589 31 6 C 73 1 H 1.0825574 34 6 C 74 1 H 1.0782269 35 6 C 75 1 H 1.0792137 36 6 C 76 1 H 1.0789058 37 6 C 77 1 H 1.0791623 39 6 C 78 1 H 1.0990641 39 6 C 79 1 H 1.0970894 40 6 C 80 1 H 1.0977230 40 6 C 81 1 H 1.0922039 46 6 C 82 1 H 1.0765543 (min) 49 6 C 83 1 H 1.0783336 50 6 C 84 1 H 1.0790829 51 6 C 85 1 H 1.0791441 52 6 C 86 1 H 1.0774098 54 6 C 87 1 H 1.0946858 54 6 C 88 1 H 1.0986517 55 6 C 89 1 H 1.0953575 55 6 C 90 1 H 1.0912519 61 6 C 91 1 H 1.0833609 64 6 C 92 1 H 1.0781457 65 6 C 93 1 H 1.0792499 66 6 C 94 1 H 1.0798608 67 6 C 95 1 H 1.0803808 2 42 Mo 96 7 N 1.8497268 96 7 N 97 7 N 1.2175529 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901213 1.1098551 1.0765543 6 C 6 C 26 1.4231783 1.5417000 1.3680495 6 C 7 N 21 1.3791624 1.4746754 1.2993706 7 N 7 N 1 1.2175529 1.2175529 1.2175529 6 C 8 O 9 1.3373983 1.4309334 1.2148056 6 C 42 Mo 1 2.1857224 2.1857224 2.1857224 7 N 42 Mo 4 1.9597222 2.0258888 1.8497268 8 O 42 Mo 1 1.9952921 1.9952921 1.9952921 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.06 16.00 24.55 27.64 35.06 40.55 eigval : 42.78 44.85 49.05 53.41 61.58 67.47 eigval : 73.67 75.45 81.92 91.21 94.71 101.93 eigval : 106.44 110.64 114.71 120.86 131.33 134.85 eigval : 143.31 150.94 157.60 160.94 171.01 172.74 eigval : 179.98 193.22 193.95 202.57 204.48 208.05 eigval : 212.77 223.44 234.49 240.76 243.49 255.94 eigval : 259.00 270.23 270.40 275.52 302.65 308.33 eigval : 317.42 320.56 331.10 339.11 342.52 347.52 eigval : 363.16 367.48 388.09 389.06 393.95 398.76 eigval : 402.01 410.78 419.02 420.83 430.66 435.67 eigval : 438.51 440.54 442.61 449.67 461.83 465.66 eigval : 476.99 489.69 497.14 499.70 502.06 507.55 eigval : 512.28 513.87 523.58 525.09 547.94 550.12 eigval : 560.66 562.41 569.10 580.81 584.77 608.33 eigval : 613.12 620.21 628.21 648.76 649.99 656.81 eigval : 661.89 698.94 701.12 737.10 750.13 755.73 eigval : 762.03 769.65 770.83 776.01 777.62 780.82 eigval : 795.24 804.93 805.22 805.89 830.48 843.53 eigval : 856.15 860.55 868.71 870.14 871.08 874.61 eigval : 876.87 887.58 888.97 892.46 893.03 895.74 eigval : 906.32 907.76 913.03 918.82 920.22 921.75 eigval : 923.52 930.53 942.21 961.50 967.87 969.57 eigval : 974.50 980.80 985.24 1016.41 1019.29 1023.39 eigval : 1035.10 1037.39 1041.80 1044.27 1053.18 1064.37 eigval : 1065.32 1068.09 1072.00 1076.98 1091.61 1093.28 eigval : 1104.64 1106.93 1121.01 1122.94 1129.82 1136.30 eigval : 1141.82 1142.24 1144.33 1151.70 1169.03 1172.74 eigval : 1174.67 1177.38 1178.05 1195.14 1199.50 1202.31 eigval : 1204.49 1209.58 1213.22 1216.02 1222.41 1224.07 eigval : 1226.08 1226.53 1229.53 1230.45 1232.90 1236.47 eigval : 1240.05 1243.66 1245.04 1248.48 1260.87 1261.68 eigval : 1264.42 1291.22 1292.32 1301.26 1303.06 1304.20 eigval : 1305.33 1309.74 1314.05 1316.72 1318.54 1321.48 eigval : 1322.37 1322.93 1325.24 1328.36 1330.29 1336.84 eigval : 1340.21 1342.47 1344.34 1349.75 1364.51 1381.14 eigval : 1383.37 1389.02 1411.64 1412.92 1424.54 1426.74 eigval : 1429.64 1434.65 1435.91 1441.14 1452.93 1453.67 eigval : 1455.99 1457.46 1461.20 1462.71 1467.38 1473.64 eigval : 1480.42 1499.86 1520.11 1524.72 1527.13 1532.59 eigval : 1541.22 1551.85 1592.60 1597.32 1597.78 1674.46 eigval : 1683.12 1703.40 2732.98 2786.85 2813.73 2821.56 eigval : 2863.67 2869.14 2876.93 2885.12 2892.97 2898.23 eigval : 2898.28 2915.98 2916.39 2924.35 2931.00 2933.20 eigval : 2944.72 2946.09 2967.73 2969.80 2971.07 2972.99 eigval : 2977.97 2985.03 3000.27 3045.39 3053.47 3079.93 eigval : 3089.26 3091.28 3092.94 3098.08 3098.97 3099.56 eigval : 3107.85 3110.84 3113.19 3113.49 3123.30 3131.89 reduced masses (amu) 1: 12.22 2: 15.48 3: 17.00 4: 18.03 5: 22.15 6: 24.19 7: 12.04 8: 12.50 9: 12.70 10: 13.73 11: 13.05 12: 11.42 13: 12.23 14: 12.91 15: 12.23 16: 12.91 17: 10.75 18: 15.14 19: 12.46 20: 13.52 21: 19.41 22: 14.41 23: 14.68 24: 14.57 25: 14.26 26: 15.77 27: 16.87 28: 16.98 29: 12.51 30: 19.56 31: 11.98 32: 14.49 33: 11.52 34: 12.32 35: 11.67 36: 11.91 37: 14.22 38: 14.59 39: 12.85 40: 15.84 41: 13.49 42: 15.54 43: 12.57 44: 12.18 45: 27.38 46: 13.74 47: 14.04 48: 12.96 49: 16.68 50: 21.87 51: 12.80 52: 13.79 53: 11.89 54: 18.84 55: 13.16 56: 13.71 57: 18.14 58: 12.64 59: 17.78 60: 13.67 61: 14.92 62: 16.82 63: 11.36 64: 11.03 65: 15.71 66: 12.92 67: 12.96 68: 14.31 69: 10.22 70: 10.71 71: 15.04 72: 11.65 73: 11.23 74: 13.00 75: 14.61 76: 10.75 77: 13.02 78: 18.92 79: 10.32 80: 17.47 81: 11.90 82: 12.30 83: 13.90 84: 13.62 85: 9.07 86: 11.75 87: 9.57 88: 11.15 89: 11.29 90: 10.90 91: 11.42 92: 13.11 93: 11.09 94: 9.59 95: 11.92 96: 12.46 97: 11.31 98: 11.24 99: 10.11 100: 12.07 101: 12.18 102: 11.62 103: 12.13 104: 11.22 105: 11.39 106: 11.78 107: 11.89 108: 11.32 109: 11.53 110: 5.25 111: 5.04 112: 6.01 113: 11.21 114: 11.20 115: 6.65 116: 11.40 117: 11.42 118: 11.38 119: 5.25 120: 7.20 121: 7.61 122: 10.60 123: 3.88 124: 4.54 125: 7.17 126: 10.41 127: 4.15 128: 10.68 129: 10.11 130: 4.79 131: 10.49 132: 4.54 133: 4.06 134: 3.90 135: 8.74 136: 3.91 137: 3.42 138: 8.79 139: 3.42 140: 3.47 141: 8.24 142: 10.78 143: 8.41 144: 8.87 145: 4.54 146: 10.10 147: 10.06 148: 7.67 149: 8.17 150: 8.21 151: 11.58 152: 10.56 153: 11.80 154: 9.25 155: 7.67 156: 7.86 157: 6.22 158: 6.26 159: 6.54 160: 8.59 161: 8.89 162: 8.22 163: 11.13 164: 10.87 165: 9.26 166: 6.62 167: 8.49 168: 7.07 169: 8.62 170: 6.64 171: 4.78 172: 9.85 173: 5.68 174: 2.97 175: 2.68 176: 5.51 177: 6.69 178: 8.04 179: 6.45 180: 6.34 181: 5.98 182: 5.43 183: 8.46 184: 5.17 185: 3.75 186: 4.23 187: 4.12 188: 4.63 189: 4.78 190: 5.82 191: 5.64 192: 4.57 193: 5.60 194: 4.45 195: 5.39 196: 6.13 197: 5.39 198: 3.38 199: 5.31 200: 7.03 201: 7.66 202: 11.48 203: 4.89 204: 9.62 205: 4.22 206: 6.03 207: 7.64 208: 4.04 209: 4.34 210: 5.78 211: 4.92 212: 6.28 213: 4.16 214: 4.70 215: 7.42 216: 4.30 217: 8.67 218: 9.88 219: 9.42 220: 4.47 221: 11.63 222: 10.94 223: 11.16 224: 11.28 225: 1.98 226: 1.93 227: 8.01 228: 4.21 229: 9.87 230: 10.14 231: 1.90 232: 1.97 233: 2.66 234: 4.56 235: 5.06 236: 4.15 237: 3.75 238: 2.52 239: 9.59 240: 7.49 241: 5.26 242: 1.87 243: 11.77 244: 11.83 245: 11.74 246: 11.73 247: 11.96 248: 12.26 249: 11.46 250: 11.50 251: 11.49 252: 13.35 253: 13.47 254: 13.49 255: 1.68 256: 1.80 257: 1.74 258: 1.85 259: 1.79 260: 1.61 261: 1.57 262: 1.74 263: 1.72 264: 1.69 265: 1.71 266: 1.73 267: 1.68 268: 1.76 269: 1.72 270: 1.64 271: 1.67 272: 1.73 273: 1.70 274: 1.74 275: 1.74 276: 1.83 277: 1.77 278: 1.79 279: 1.72 280: 1.78 281: 1.79 282: 1.77 283: 1.83 284: 1.78 285: 1.77 286: 1.86 287: 1.83 288: 1.82 289: 1.88 290: 1.88 291: 1.88 292: 1.88 293: 1.85 294: 1.81 IR intensities (km·mol⁻¹) 1: 21.16 2: 36.98 3: 3.38 4: 0.10 5: 5.36 6: 2.53 7: 10.49 8: 79.02 9: 3.67 10: 1.00 11: 29.81 12: 95.52 13: 1.03 14: 2.25 15: 2.14 16:152.01 17: 2.70 18:101.15 19: 21.65 20: 8.01 21: 1.78 22: 42.14 23: 21.48 24: 21.93 25: 2.73 26: 21.79 27: 18.37 28: 74.52 29: 2.19 30: 7.29 31: 2.05 32: 26.17 33: 16.43 34: 36.20 35: 0.81 36: 1.40 37: 10.23 38: 6.70 39: 86.25 40: 55.82 41: 91.12 42: 81.89 43: 2.65 44: 24.81 45: 14.63 46: 0.95 47: 5.47 48: 21.61 49: 20.76 50: 60.62 51: 11.42 52: 73.67 53: 69.75 54: 31.61 55: 6.17 56: 20.99 57: 24.49 58: 6.95 59: 36.17 60: 36.01 61:288.15 62: 6.90 63: 2.12 64: 1.44 65: 12.72 66: 41.82 67: 2.26 68:109.43 69: 78.84 70: 12.23 71:210.89 72: 32.51 73:260.05 74: 16.59 75:133.30 76: 11.27 77: 13.23 78:266.14 79:193.65 80: 64.97 81: 31.54 82: 10.27 83:108.97 84: 62.57 85: 24.44 86: 23.73 87: 4.49 88: 47.89 89: 12.55 90: 79.88 91: 50.72 92: 44.66 93: 12.68 94: 24.08 95: 14.99 96: 62.84 97: 10.60 98: 42.12 99: 60.86 100: 34.26 101: 76.30 102: 25.19 103: 75.65 104: 75.73 105:168.71 106: 41.16 107: 22.55 108: 18.16 109: 32.06 110: 44.57 111: 2.45 112:238.57 113:106.99 114: 85.56 115:369.58 116: 18.85 117: 9.11 118: 14.63 119: 15.50 120: 51.68 121:243.20 122: 24.29 123: 24.36 124: 4.94 125: 85.15 126:160.54 127:870.95 128:118.87 129: 43.04 130:303.55 131: 43.28 132: 35.23 133: 11.65 134: 17.13 135:184.77 136: 2.99 137: 0.15 138: 58.75 139: 76.79 140: 21.06 141: 37.20 142: 50.47 143: 7.31 144: 93.14 145: 35.15 146: 52.70 147: 15.53 148:122.05 149: 51.10 150:163.74 151: 97.36 152:106.57 153:156.20 154: 24.48 155:163.89 156: 5.91 157:198.56 158: 12.38 159: 11.84 160: 43.35 161:181.78 162: 86.64 163:153.17 164:400.03 165:447.09 166: 4.06 167:282.73 168:182.82 169:111.61 170: 47.65 171:235.04 172:178.88 173:136.57 174:263.66 175: 77.69 176: 83.78 177:206.38 178:427.86 179:****** 180: 45.54 181:286.05 182:208.88 183: 33.60 184: 53.42 185: 13.86 186: 27.99 187: 31.16 188: 25.64 189: 38.74 190: 90.04 191:236.12 192: 25.00 193:224.49 194: 44.78 195: 15.60 196: 74.29 197: 43.72 198:277.20 199: 59.47 200: 5.82 201: 11.71 202: 14.85 203: 61.20 204:175.78 205: 49.18 206: 15.22 207:****** 208: 34.93 209: 98.71 210:137.26 211:120.04 212:144.50 213: 15.06 214: 71.80 215: 20.48 216: 10.49 217: 19.04 218: 70.09 219:149.64 220:185.50 221: 64.67 222: 8.72 223: 13.63 224: 37.55 225: 35.63 226: 19.40 227: 44.94 228: 16.80 229:504.03 230:108.42 231: 0.66 232: 15.39 233:184.71 234:853.14 235:367.94 236:335.86 237:513.99 238:323.78 239: 9.00 240:****** 241: 65.48 242: 2.48 243:123.39 244: 76.42 245:455.00 246:402.43 247:591.10 248:198.74 249: 14.88 250: 15.21 251: 9.39 252:****** 253:136.70 254:692.13 255:288.18 256:177.66 257: 41.19 258:139.62 259: 53.50 260:159.42 261: 36.22 262:224.09 263:109.70 264:236.82 265:116.03 266:456.70 267:310.11 268:185.92 269:430.54 270: 34.64 271:576.11 272:157.19 273: 54.50 274: 43.68 275: 10.53 276: 9.50 277:100.54 278:180.83 279: 16.75 280: 39.11 281:150.87 282: 20.86 283: 59.30 284: 13.72 285: 10.69 286: 71.90 287: 33.36 288: 63.46 289: 5.41 290: 18.15 291: 73.86 292: 36.25 293: 21.15 294: 5.20 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 288 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 10.06 -2.38502 ( 0.16%) -1.53154 ( 99.84%) -1.53294 2 16.00 -2.10996 ( 1.04%) -1.39399 ( 98.96%) -1.40143 3 24.55 -1.85668 ( 5.49%) -1.26726 ( 94.51%) -1.29963 4 27.64 -1.78657 ( 8.54%) -1.23216 ( 91.46%) -1.27950 5 35.06 -1.64590 ( 19.47%) -1.16170 ( 80.53%) -1.25596 6 40.55 -1.55991 ( 30.20%) -1.11859 ( 69.80%) -1.25186 7 42.78 -1.52832 ( 34.89%) -1.10274 ( 65.11%) -1.25123 8 44.85 -1.50045 ( 39.29%) -1.08875 ( 60.71%) -1.25053 9 49.05 -1.44762 ( 48.08%) -1.06223 ( 51.92%) -1.24753 10 53.41 -1.39744 ( 56.55%) -1.03701 ( 43.45%) -1.24085 11 61.58 -1.31359 ( 69.71%) -0.99482 ( 30.29%) -1.21703 12 67.47 -1.25990 ( 76.83%) -0.96775 ( 23.17%) -1.19222 13 73.67 -1.20831 ( 82.50%) -0.94171 ( 17.50%) -1.16165 14 75.45 -1.19432 ( 83.84%) -0.93464 ( 16.16%) -1.15234 15 81.92 -1.14619 ( 87.81%) -0.91028 ( 12.19%) -1.11744 16 91.21 -1.08345 ( 91.72%) -0.87846 ( 8.28%) -1.06648 17 94.71 -1.06151 ( 92.79%) -0.86730 ( 7.21%) -1.04752 18 101.93 -1.01879 ( 94.53%) -0.84554 ( 5.47%) -1.00931 19 106.44 -0.99370 ( 95.36%) -0.83273 ( 4.64%) -0.98622 20 110.64 -0.97128 ( 96.00%) -0.82126 ( 4.00%) -0.96527 21 114.71 -0.95038 ( 96.52%) -0.81055 ( 3.48%) -0.94550 22 120.86 -0.92027 ( 97.15%) -0.79508 ( 2.85%) -0.91670 23 131.33 -0.87255 ( 97.94%) -0.77048 ( 2.06%) -0.87045 24 134.85 -0.85740 ( 98.14%) -0.76264 ( 1.86%) -0.85564 25 143.31 -0.82266 ( 98.54%) -0.74461 ( 1.46%) -0.82152 26 150.94 -0.79320 ( 98.81%) -0.72925 ( 1.19%) -0.79243 27 157.60 -0.76874 ( 99.00%) -0.71644 ( 1.00%) -0.76821 28 160.94 -0.75693 ( 99.08%) -0.71025 ( 0.92%) -0.75650 29 171.01 -0.72281 ( 99.27%) -0.69225 ( 0.73%) -0.72258 30 172.74 -0.71719 ( 99.30%) -0.68928 ( 0.70%) -0.71699 31 179.98 -0.69427 ( 99.41%) -0.67711 ( 0.59%) -0.69417 32 193.22 -0.65494 ( 99.55%) -0.65608 ( 0.45%) -0.65494 33 193.95 -0.65286 ( 99.56%) -0.65496 ( 0.44%) -0.65287 34 202.57 -0.62899 ( 99.63%) -0.64209 ( 0.37%) -0.62904 35 204.48 -0.62384 ( 99.64%) -0.63930 ( 0.36%) -0.62390 36 208.05 -0.61440 ( 99.67%) -0.63418 ( 0.33%) -0.61446 37 212.77 -0.60219 ( 99.70%) -0.62753 ( 0.30%) -0.60227 38 223.44 -0.57573 ( 99.75%) -0.61304 ( 0.25%) -0.57583 39 234.49 -0.54989 ( 99.79%) -0.59874 ( 0.21%) -0.54999 40 240.76 -0.53585 ( 99.81%) -0.59092 ( 0.19%) -0.53595 41 243.49 -0.52989 ( 99.82%) -0.58759 ( 0.18%) -0.52999 42 255.94 -0.50366 ( 99.85%) -0.57281 ( 0.15%) -0.50376 43 259.00 -0.49747 ( 99.86%) -0.56929 ( 0.14%) -0.49757 44 270.23 -0.47547 ( 99.88%) -0.55671 ( 0.12%) -0.47556 45 270.40 -0.47515 ( 99.88%) -0.55653 ( 0.12%) -0.47525 46 275.52 -0.46551 ( 99.89%) -0.55097 ( 0.11%) -0.46561 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.240E+23 30412.972 187.981 189.138 ROT 0.673E+08 888.752 2.981 38.802 INT 0.162E+31 31301.725 190.962 227.940 TR 0.248E+29 1481.254 4.968 46.141 TOT 32782.9786 195.9302 274.0816 1146.7574 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.522430E-01 0.794700E+00 0.130225E+00 0.664475E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.033840812688 Eh :: ::.................................................:: :: total energy -165.698315771015 Eh :: :: zero point energy 0.742456961907 Eh :: :: G(RRHO) w/o ZPVE -0.077982003580 Eh :: :: G(RRHO) contrib. 0.664474958327 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.698315771015 Eh | | TOTAL ENTHALPY -164.903615807350 Eh | | TOTAL FREE ENERGY -165.033840812688 Eh | | GRADIENT NORM 0.000403968830 Eh/α | | HOMO-LUMO GAP 0.129809444566 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:08.610 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 16.872 sec * cpu-time: 0 d, 0 h, 10 min, 9.757 sec * ratio c/w: 7.932 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.144 sec * cpu-time: 0 d, 0 h, 0 min, 1.104 sec * ratio c/w: 7.646 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 34.584 sec * cpu-time: 0 d, 0 h, 4 min, 36.545 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 41.923 sec * cpu-time: 0 d, 0 h, 5 min, 30.501 sec * ratio c/w: 7.883 speedup