----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.426 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111112111 111111111111112222 # atoms in fragment 1/2: 85 5 fragment masses (1/2) : 772.64 31.04 CMA distance (Bohr) : 7.641 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 251 : : # shells 143 : : # electrons 275 : : 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 -154.8085397 -0.154809E+03 0.685E+00 0.62 0.0 T 2 -149.3861626 0.542238E+01 0.857E+00 0.05 1.0 T 3 -155.5128031 -0.612664E+01 0.434E+00 0.65 1.0 T 4 -156.3147553 -0.801952E+00 0.395E+00 0.41 1.0 T 5 -156.4185077 -0.103752E+00 0.309E+00 0.62 1.0 T 6 -156.3780122 0.404955E-01 0.150E+00 0.20 1.0 T 7 -156.2913576 0.866546E-01 0.293E+00 0.07 1.0 T 8 -156.4827566 -0.191399E+00 0.678E-01 0.10 1.0 T 9 -156.4896906 -0.693399E-02 0.341E-01 0.11 1.0 T 10 -156.4898681 -0.177497E-03 0.231E-01 0.15 1.0 T 11 -156.4819473 0.792073E-02 0.330E-01 0.03 1.0 T 12 -156.4922474 -0.103001E-01 0.142E-01 0.12 1.0 T 13 -156.4923476 -0.100222E-03 0.833E-02 0.07 1.0 T 14 -156.4929834 -0.635773E-03 0.371E-02 0.09 1.0 T 15 -156.4930407 -0.573296E-04 0.222E-02 0.09 1.0 T 16 -156.4930366 0.411137E-05 0.143E-02 0.10 1.0 T 17 -156.4930481 -0.115266E-04 0.573E-03 0.10 1.8 T 18 -156.4930471 0.102912E-05 0.592E-03 0.10 1.8 T 19 -156.4930486 -0.151687E-05 0.253E-03 0.10 4.2 T 20 -156.4930491 -0.506571E-06 0.168E-03 0.10 6.3 T 21 -156.4930490 0.114568E-06 0.148E-03 0.10 7.1 T 22 -156.4930492 -0.189962E-06 0.518E-04 0.10 20.4 T 23 -156.4930492 -0.118108E-07 0.338E-04 0.10 31.2 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8443669 -22.9764 ... ... ... ... 132 2.0000 -0.4006424 -10.9020 133 2.0000 -0.3824048 -10.4058 134 2.0000 -0.3520182 -9.5789 135 2.0000 -0.3495681 -9.5122 136 2.0000 -0.3432044 -9.3391 137 2.0000 -0.3405770 -9.2676 138 0.8597 -0.3096420 -8.4258 (HOMO) 139 0.1296 -0.3061101 -8.3297 (LUMO) 140 0.0108 -0.3036253 -8.2621 141 0.0000 -0.2930482 -7.9742 142 -0.2915313 -7.9330 143 -0.2903351 -7.9004 ... ... ... 251 1.6128209 43.8871 ------------------------------------------------------------- HL-Gap 0.0035319 Eh 0.0961 eV Fermi-level -0.3165063 Eh -8.6126 eV SCC (total) 0 d, 0 h, 0 min, 0.313 sec SCC setup ... 0 min, 0.003 sec ( 0.934%) Dispersion ... 0 min, 0.003 sec ( 0.813%) classical contributions ... 0 min, 0.000 sec ( 0.071%) integral evaluation ... 0 min, 0.009 sec ( 2.952%) iterations ... 0 min, 0.257 sec ( 82.296%) molecular gradient ... 0 min, 0.039 sec ( 12.471%) printout ... 0 min, 0.001 sec ( 0.446%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.754103926819 Eh :: :: total w/o Gsasa/hb -154.715014347378 Eh :: :: gradient norm 0.082312861503 Eh/a0 :: :: HOMO-LUMO gap 0.096106655990 eV :: ::.................................................:: :: SCC energy -156.493049220295 Eh :: :: -> isotropic ES 0.303355969888 Eh :: :: -> anisotropic ES 0.001982267392 Eh :: :: -> anisotropic XC 0.054762981416 Eh :: :: -> dispersion -0.131121732424 Eh :: :: -> Gsolv -0.076861771778 Eh :: :: -> Gelec -0.037772192337 Eh :: :: -> Gsasa -0.043613459312 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.735033167077 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0026812601055752E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010075 0.010158 0.010249 0.010326 0.010621 0.010689 0.010892 0.010974 0.011063 0.011164 0.011374 Highest eigenvalues 2.044009 2.073953 2.085760 2.101745 2.111096 2.115157 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.4930492 -0.156493E+03 0.100E-04 0.10 0.0 T 2 -156.4930492 0.283458E-08 0.235E-04 0.10 44.9 T 3 -156.4930492 -0.210900E-08 0.888E-05 0.10 118.6 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.038 sec * total energy : -154.7541039 Eh change -0.3356689E-08 Eh gradient norm : 0.0823124 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3960708 α lambda -0.1671030E-01 maximum displ.: 0.1021557 α in ANC's #51, #46, #67, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.5672768 -0.156567E+03 0.255E-01 0.04 0.0 T 2 -156.5476276 0.196492E-01 0.513E-01 0.41 1.0 T 3 -156.5708265 -0.231989E-01 0.206E-01 0.21 1.0 T 4 -156.5743197 -0.349319E-02 0.107E-01 0.13 1.0 T 5 -156.5741611 0.158619E-03 0.103E-01 0.06 1.0 T 6 -156.5747827 -0.621626E-03 0.581E-02 0.08 1.0 T 7 -156.5745319 0.250857E-03 0.595E-02 0.07 1.0 T 8 -156.5750838 -0.551910E-03 0.649E-03 0.09 1.6 T 9 -156.5750837 0.110213E-06 0.482E-03 0.09 2.2 T 10 -156.5750846 -0.945880E-06 0.260E-03 0.09 4.1 T 11 -156.5750847 -0.912154E-07 0.114E-03 0.09 9.3 T 12 -156.5750847 -0.566374E-08 0.110E-03 0.09 9.6 T 13 -156.5750848 -0.593866E-07 0.432E-04 0.09 24.4 T 14 -156.5750848 0.258780E-09 0.359E-04 0.09 29.3 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.039 sec * total energy : -154.7661406 Eh change -0.1203663E-01 Eh gradient norm : 0.0362247 Eh/α predicted -0.9669807E-02 ( -19.66%) displ. norm : 0.4896066 α lambda -0.8202372E-02 maximum displ.: 0.1437257 α in ANC's #36, #29, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.6118900 -0.156612E+03 0.341E-01 0.02 0.0 T 2 -156.5816331 0.302569E-01 0.676E-01 0.49 1.0 T 3 -156.6200789 -0.384458E-01 0.251E-01 0.23 1.0 T 4 -156.6235452 -0.346633E-02 0.161E-01 0.18 1.0 T 5 -156.6250346 -0.148935E-02 0.103E-01 0.12 1.0 T 6 -156.6230217 0.201287E-02 0.146E-01 0.04 1.0 T 7 -156.6260454 -0.302370E-02 0.619E-02 0.09 1.0 T 8 -156.6261011 -0.557317E-04 0.321E-02 0.07 1.0 T 9 -156.6262326 -0.131416E-03 0.937E-03 0.08 1.1 T 10 -156.6262280 0.453706E-05 0.872E-03 0.08 1.2 T 11 -156.6262363 -0.829925E-05 0.411E-03 0.08 2.6 T 12 -156.6262364 -0.113197E-06 0.374E-03 0.08 2.8 T 13 -156.6262382 -0.172284E-05 0.122E-03 0.08 8.6 T 14 -156.6262384 -0.200197E-06 0.266E-04 0.08 39.6 T 15 -156.6262384 0.503690E-09 0.225E-04 0.08 46.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.039 sec * total energy : -154.7710705 Eh change -0.4929913E-02 Eh gradient norm : 0.0162636 Eh/α predicted -0.5084302E-02 ( 3.13%) displ. norm : 0.4245792 α lambda -0.3015461E-02 maximum displ.: 0.1727697 α in ANC's #17, #29, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.6326893 -0.156633E+03 0.187E-01 0.05 0.0 T 2 -156.6173368 0.153525E-01 0.396E-01 0.30 1.0 T 3 -156.6351530 -0.178162E-01 0.102E-01 0.10 1.0 T 4 -156.6351983 -0.453391E-04 0.855E-02 0.06 1.0 T 5 -156.6346598 0.538567E-03 0.884E-02 0.12 1.0 T 6 -156.6355502 -0.890442E-03 0.401E-02 0.07 1.0 T 7 -156.6357739 -0.223736E-03 0.136E-02 0.08 1.0 T 8 -156.6357857 -0.117259E-04 0.598E-03 0.08 1.8 T 9 -156.6357854 0.236379E-06 0.344E-03 0.08 3.1 T 10 -156.6357861 -0.679593E-06 0.180E-03 0.08 5.9 T 11 -156.6357864 -0.292589E-06 0.701E-04 0.08 15.0 T 12 -156.6357864 -0.259533E-07 0.329E-04 0.08 32.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.039 sec * total energy : -154.7726457 Eh change -0.1575187E-02 Eh gradient norm : 0.0190607 Eh/α predicted -0.1779526E-02 ( 12.97%) displ. norm : 0.4067874 α lambda -0.2063654E-02 maximum displ.: 0.1803420 α in ANC's #17, #13, #27, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.6318244 -0.156632E+03 0.142E-01 0.07 0.0 T 2 -156.6232330 0.859149E-02 0.303E-01 0.17 1.0 T 3 -156.6294997 -0.626678E-02 0.154E-01 0.03 1.0 T 4 -156.6319384 -0.243870E-02 0.829E-02 0.11 1.0 T 5 -156.6327525 -0.814046E-03 0.482E-02 0.07 1.0 T 6 -156.6328010 -0.484980E-04 0.142E-02 0.08 1.0 T 7 -156.6328159 -0.148900E-04 0.876E-03 0.08 1.2 T 8 -156.6328209 -0.500219E-05 0.306E-03 0.08 3.4 T 9 -156.6328212 -0.358640E-06 0.205E-03 0.08 5.2 T 10 -156.6328212 0.147365E-07 0.124E-03 0.08 8.5 T 11 -156.6328213 -0.567153E-07 0.353E-04 0.08 29.8 T 12 -156.6328213 -0.348305E-08 0.234E-04 0.08 45.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.039 sec * total energy : -154.7741091 Eh change -0.1463405E-02 Eh gradient norm : 0.0112338 Eh/α predicted -0.1202574E-02 ( -17.82%) displ. norm : 0.4448825 α lambda -0.1332893E-02 maximum displ.: 0.2156755 α in ANC's #17, #13, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.6295927 -0.156630E+03 0.113E-01 0.08 0.0 T 2 -156.6286442 0.948576E-03 0.171E-01 0.08 1.0 T 3 -156.6295592 -0.915020E-03 0.676E-02 0.06 1.0 T 4 -156.6288503 0.708853E-03 0.854E-02 0.11 1.0 T 5 -156.6292796 -0.429267E-03 0.674E-02 0.05 1.0 T 6 -156.6298549 -0.575352E-03 0.174E-02 0.08 1.0 T 7 -156.6298719 -0.169569E-04 0.129E-02 0.08 1.0 T 8 -156.6298896 -0.176878E-04 0.382E-03 0.08 2.8 T 9 -156.6298907 -0.106157E-05 0.215E-03 0.07 4.9 T 10 -156.6298907 -0.529137E-07 0.104E-03 0.07 10.1 T 11 -156.6298908 -0.462554E-07 0.355E-04 0.07 29.7 T 12 -156.6298908 -0.327265E-08 0.269E-04 0.07 39.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.7750823 Eh change -0.9732524E-03 Eh gradient norm : 0.0081010 Eh/α predicted -0.7983607E-03 ( -17.97%) displ. norm : 0.4523500 α lambda -0.9040466E-03 maximum displ.: 0.2075857 α in ANC's #17, #7, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.6301854 -0.156630E+03 0.101E-01 0.07 0.0 T 2 -156.6293252 0.860221E-03 0.147E-01 0.09 1.0 T 3 -156.6290765 0.248673E-03 0.102E-01 0.05 1.0 T 4 -156.6293739 -0.297407E-03 0.871E-02 0.11 1.0 T 5 -156.6303237 -0.949753E-03 0.393E-02 0.07 1.0 T 6 -156.6303791 -0.554261E-04 0.160E-02 0.08 1.0 T 7 -156.6303888 -0.966883E-05 0.112E-02 0.07 1.0 T 8 -156.6304036 -0.148565E-04 0.324E-03 0.07 3.3 T 9 -156.6304044 -0.725000E-06 0.200E-03 0.07 5.3 T 10 -156.6304044 -0.687286E-07 0.965E-04 0.07 10.9 T 11 -156.6304045 -0.288201E-07 0.374E-04 0.07 28.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7757495 Eh change -0.6671515E-03 Eh gradient norm : 0.0091803 Eh/α predicted -0.5445172E-03 ( -18.38%) displ. norm : 0.4240674 α lambda -0.6889690E-03 maximum displ.: 0.1774926 α in ANC's #17, #7, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.6337486 -0.156634E+03 0.778E-02 0.07 0.0 T 2 -156.6336001 0.148406E-03 0.880E-02 0.08 1.0 T 3 -156.6334803 0.119833E-03 0.627E-02 0.06 1.0 T 4 -156.6325210 0.959355E-03 0.936E-02 0.11 1.0 T 5 -156.6338215 -0.130056E-02 0.270E-02 0.07 1.0 T 6 -156.6338373 -0.158063E-04 0.126E-02 0.08 1.0 T 7 -156.6338462 -0.884433E-05 0.794E-03 0.07 1.3 T 8 -156.6338517 -0.552063E-05 0.228E-03 0.07 4.6 T 9 -156.6338522 -0.466911E-06 0.166E-03 0.07 6.4 T 10 -156.6338522 -0.743479E-07 0.741E-04 0.07 14.2 T 11 -156.6338522 -0.104984E-07 0.319E-04 0.07 33.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.7762660 Eh change -0.5165014E-03 Eh gradient norm : 0.0102874 Eh/α predicted -0.4064358E-03 ( -21.31%) displ. norm : 0.4141813 α lambda -0.5983041E-03 maximum displ.: 0.1766532 α in ANC's #7, #1, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.6375162 -0.156638E+03 0.685E-02 0.07 0.0 T 2 -156.6373460 0.170156E-03 0.686E-02 0.08 1.0 T 3 -156.6365250 0.821003E-03 0.861E-02 0.05 1.0 T 4 -156.6366450 -0.119972E-03 0.845E-02 0.10 1.0 T 5 -156.6375486 -0.903585E-03 0.198E-02 0.07 1.0 T 6 -156.6375433 0.529764E-05 0.991E-03 0.08 1.1 T 7 -156.6375540 -0.107372E-04 0.554E-03 0.07 1.9 T 8 -156.6375577 -0.372793E-05 0.143E-03 0.07 7.4 T 9 -156.6375578 -0.869575E-07 0.988E-04 0.07 10.7 T 10 -156.6375578 -0.378982E-07 0.410E-04 0.07 25.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.7767207 Eh change -0.4547150E-03 Eh gradient norm : 0.0082957 Eh/α predicted -0.3504716E-03 ( -22.92%) displ. norm : 0.4632410 α lambda -0.5662919E-03 maximum displ.: 0.2027981 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.6383277 -0.156638E+03 0.105E-01 0.08 0.0 T 2 -156.6378204 0.507297E-03 0.166E-01 0.06 1.0 T 3 -156.6379015 -0.811465E-04 0.718E-02 0.10 1.0 T 4 -156.6354702 0.243134E-02 0.135E-01 0.03 1.0 T 5 -156.6381987 -0.272850E-02 0.566E-02 0.09 1.0 T 6 -156.6384014 -0.202735E-03 0.174E-02 0.08 1.0 T 7 -156.6384249 -0.234544E-04 0.105E-02 0.08 1.0 T 8 -156.6384397 -0.148577E-04 0.255E-03 0.07 4.1 T 9 -156.6384402 -0.405527E-06 0.137E-03 0.07 7.7 T 10 -156.6384401 0.126093E-07 0.818E-04 0.07 12.9 T 11 -156.6384402 -0.444399E-07 0.442E-04 0.07 23.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.7771379 Eh change -0.4172329E-03 Eh gradient norm : 0.0110944 Eh/α predicted -0.3439090E-03 ( -17.57%) displ. norm : 0.4467171 α lambda -0.5760950E-03 maximum displ.: 0.2116449 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.6399220 -0.156640E+03 0.110E-01 0.08 0.0 T 2 -156.6364252 0.349678E-02 0.218E-01 0.03 1.0 T 3 -156.6377691 -0.134385E-02 0.128E-01 0.14 1.0 T 4 -156.6400316 -0.226258E-02 0.483E-02 0.07 1.0 T 5 -156.6400167 0.148920E-04 0.437E-02 0.08 1.0 T 6 -156.6401380 -0.121275E-03 0.111E-02 0.08 1.0 T 7 -156.6401454 -0.740046E-05 0.852E-03 0.07 1.2 T 8 -156.6401512 -0.578553E-05 0.175E-03 0.07 6.0 T 9 -156.6401513 -0.761505E-07 0.116E-03 0.07 9.1 T 10 -156.6401512 0.441822E-07 0.755E-04 0.07 14.0 T 11 -156.6401513 -0.570987E-07 0.331E-04 0.07 31.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7775115 Eh change -0.3735823E-03 Eh gradient norm : 0.0087585 Eh/α predicted -0.3455307E-03 ( -7.51%) displ. norm : 0.5053943 α lambda -0.5798263E-03 maximum displ.: 0.2376232 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.6343403 -0.156634E+03 0.147E-01 0.09 0.0 T 2 -156.6256487 0.869158E-02 0.331E-01 0.02 1.0 T 3 -156.6313223 -0.567357E-02 0.159E-01 0.16 1.0 T 4 -156.6347410 -0.341871E-02 0.534E-02 0.08 1.0 T 5 -156.6344869 0.254101E-03 0.637E-02 0.08 1.0 T 6 -156.6348323 -0.345443E-03 0.181E-02 0.08 1.0 T 7 -156.6348431 -0.107792E-04 0.979E-03 0.08 1.1 T 8 -156.6348477 -0.462977E-05 0.365E-03 0.08 2.9 T 9 -156.6348483 -0.529299E-06 0.229E-03 0.08 4.6 T 10 -156.6348483 -0.931449E-07 0.931E-04 0.08 11.3 T 11 -156.6348484 -0.416621E-07 0.546E-04 0.08 19.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7778100 Eh change -0.2985428E-03 Eh gradient norm : 0.0139150 Eh/α predicted -0.3639659E-03 ( 21.91%) displ. norm : 0.2910376 α lambda -0.5242829E-03 maximum displ.: 0.1432434 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.6353077 -0.156635E+03 0.746E-02 0.10 0.0 T 2 -156.6240433 0.112644E-01 0.273E-01 0.02 1.0 T 3 -156.6345841 -0.105408E-01 0.889E-02 0.12 1.0 T 4 -156.6355249 -0.940834E-03 0.336E-02 0.09 1.0 T 5 -156.6354704 0.544833E-04 0.318E-02 0.08 1.0 T 6 -156.6355708 -0.100336E-03 0.853E-03 0.08 1.2 T 7 -156.6355713 -0.523015E-06 0.398E-03 0.08 2.6 T 8 -156.6355724 -0.107395E-05 0.141E-03 0.08 7.5 T 9 -156.6355725 -0.137921E-06 0.103E-03 0.08 10.2 T 10 -156.6355725 0.904916E-08 0.693E-04 0.08 15.2 T 11 -156.6355725 -0.565446E-07 0.315E-04 0.08 33.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7782004 Eh change -0.3903362E-03 Eh gradient norm : 0.0086613 Eh/α predicted -0.2843458E-03 ( -27.15%) displ. norm : 0.4417635 α lambda -0.5226900E-03 maximum displ.: 0.2268688 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.6355635 -0.156636E+03 0.104E-01 0.10 0.0 T 2 -156.6236631 0.119004E-01 0.298E-01 0.02 1.0 T 3 -156.6338410 -0.101779E-01 0.126E-01 0.15 1.0 T 4 -156.6357835 -0.194254E-02 0.473E-02 0.09 1.0 T 5 -156.6356578 0.125765E-03 0.470E-02 0.08 1.0 T 6 -156.6358817 -0.223922E-03 0.116E-02 0.08 1.0 T 7 -156.6358857 -0.396752E-05 0.714E-03 0.08 1.5 T 8 -156.6358881 -0.239664E-05 0.178E-03 0.08 5.9 T 9 -156.6358880 0.333925E-07 0.158E-03 0.08 6.7 T 10 -156.6358881 -0.449278E-07 0.932E-04 0.08 11.3 T 11 -156.6358882 -0.760540E-07 0.406E-04 0.08 26.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7785675 Eh change -0.3671520E-03 Eh gradient norm : 0.0066826 Eh/α predicted -0.3123485E-03 ( -14.93%) displ. norm : 0.5142996 α lambda -0.3970503E-03 maximum displ.: 0.2771343 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.6350473 -0.156635E+03 0.106E-01 0.11 0.0 T 2 -156.6255432 0.950406E-02 0.272E-01 0.02 1.0 T 3 -156.6333398 -0.779656E-02 0.124E-01 0.15 1.0 T 4 -156.6352232 -0.188342E-02 0.496E-02 0.10 1.0 T 5 -156.6350554 0.167724E-03 0.522E-02 0.09 1.0 T 6 -156.6353213 -0.265882E-03 0.994E-03 0.09 1.1 T 7 -156.6353239 -0.251848E-05 0.679E-03 0.09 1.6 T 8 -156.6353250 -0.112054E-05 0.224E-03 0.09 4.7 T 9 -156.6353249 0.495282E-07 0.186E-03 0.09 5.7 T 10 -156.6353250 -0.911385E-07 0.922E-04 0.09 11.4 T 11 -156.6353251 -0.822522E-07 0.358E-04 0.09 29.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7788656 Eh change -0.2980757E-03 Eh gradient norm : 0.0064655 Eh/α predicted -0.2510373E-03 ( -15.78%) displ. norm : 0.4920068 α lambda -0.3850406E-03 maximum displ.: 0.2756301 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.6367677 -0.156637E+03 0.943E-02 0.11 0.0 T 2 -156.6287549 0.801282E-02 0.251E-01 0.03 1.0 T 3 -156.6355169 -0.676196E-02 0.109E-01 0.15 1.0 T 4 -156.6369453 -0.142840E-02 0.415E-02 0.10 1.0 T 5 -156.6368405 0.104745E-03 0.437E-02 0.09 1.0 T 6 -156.6370062 -0.165662E-03 0.103E-02 0.09 1.0 T 7 -156.6370116 -0.543008E-05 0.609E-03 0.09 1.7 T 8 -156.6370133 -0.164922E-05 0.198E-03 0.09 5.3 T 9 -156.6370133 -0.384137E-07 0.145E-03 0.09 7.3 T 10 -156.6370133 -0.245463E-07 0.787E-04 0.09 13.4 T 11 -156.6370134 -0.585422E-07 0.285E-04 0.09 36.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7791662 Eh change -0.3005415E-03 Eh gradient norm : 0.0061041 Eh/α predicted -0.2391285E-03 ( -20.43%) displ. norm : 0.5492161 α lambda -0.3920967E-03 maximum displ.: 0.3190218 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.6393922 -0.156639E+03 0.101E-01 0.10 0.0 T 2 -156.6384731 0.919126E-03 0.148E-01 0.07 1.0 T 3 -156.6385137 -0.406331E-04 0.854E-02 0.13 1.0 T 4 -156.6390521 -0.538407E-03 0.612E-02 0.08 1.0 T 5 -156.6394501 -0.397963E-03 0.255E-02 0.10 1.0 T 6 -156.6394642 -0.141389E-04 0.774E-03 0.10 1.4 T 7 -156.6394693 -0.505777E-05 0.324E-03 0.09 3.3 T 8 -156.6394695 -0.242239E-06 0.178E-03 0.09 5.9 T 9 -156.6394696 -0.952234E-07 0.118E-03 0.09 8.9 T 10 -156.6394697 -0.102783E-06 0.577E-04 0.09 18.3 T 11 -156.6394697 -0.108414E-07 0.314E-04 0.09 33.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7794674 Eh change -0.3012064E-03 Eh gradient norm : 0.0074682 Eh/α predicted -0.2551896E-03 ( -15.28%) displ. norm : 0.5718140 α lambda -0.3788204E-03 maximum displ.: 0.3372672 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.6396412 -0.156640E+03 0.106E-01 0.12 0.0 T 2 -156.6322986 0.734261E-02 0.258E-01 0.03 1.0 T 3 -156.6383332 -0.603458E-02 0.113E-01 0.16 1.0 T 4 -156.6398481 -0.151488E-02 0.404E-02 0.11 1.0 T 5 -156.6397236 0.124466E-03 0.457E-02 0.09 1.0 T 6 -156.6399003 -0.176707E-03 0.117E-02 0.09 1.0 T 7 -156.6399127 -0.123624E-04 0.628E-03 0.10 1.7 T 8 -156.6399151 -0.236374E-05 0.282E-03 0.10 3.7 T 9 -156.6399152 -0.105253E-06 0.166E-03 0.10 6.4 T 10 -156.6399152 -0.658140E-07 0.765E-04 0.10 13.8 T 11 -156.6399153 -0.389746E-07 0.415E-04 0.10 25.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7797603 Eh change -0.2929665E-03 Eh gradient norm : 0.0057140 Eh/α predicted -0.2513428E-03 ( -14.21%) displ. norm : 0.6229500 α lambda -0.3494087E-03 maximum displ.: 0.3714977 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.6367043 -0.156637E+03 0.109E-01 0.10 0.0 T 2 -156.6365520 0.152216E-03 0.157E-01 0.10 1.0 T 3 -156.6367496 -0.197591E-03 0.421E-02 0.10 1.0 T 4 -156.6365025 0.247123E-03 0.588E-02 0.12 1.0 T 5 -156.6364860 0.165185E-04 0.426E-02 0.08 1.0 T 6 -156.6367590 -0.273001E-03 0.933E-03 0.11 1.1 T 7 -156.6367692 -0.101961E-04 0.465E-03 0.10 2.3 T 8 -156.6367707 -0.147265E-05 0.137E-03 0.10 7.7 T 9 -156.6367707 -0.296027E-07 0.108E-03 0.10 9.8 T 10 -156.6367707 -0.389196E-08 0.525E-04 0.10 20.1 T 11 -156.6367707 -0.434861E-08 0.285E-04 0.10 37.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7800354 Eh change -0.2751014E-03 Eh gradient norm : 0.0090923 Eh/α predicted -0.2425045E-03 ( -11.85%) displ. norm : 0.5675657 α lambda -0.4150133E-03 maximum displ.: 0.3553496 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.6428212 -0.156643E+03 0.102E-01 0.12 0.0 T 2 -156.6392641 0.355709E-02 0.214E-01 0.05 1.0 T 3 -156.6419636 -0.269951E-02 0.891E-02 0.16 1.0 T 4 -156.6429435 -0.979875E-03 0.412E-02 0.10 1.0 T 5 -156.6429629 -0.193865E-04 0.326E-02 0.10 1.0 T 6 -156.6430150 -0.521180E-04 0.121E-02 0.10 1.0 T 7 -156.6430246 -0.955939E-05 0.515E-03 0.10 2.0 T 8 -156.6430261 -0.156487E-05 0.157E-03 0.10 6.7 T 9 -156.6430262 -0.730405E-07 0.924E-04 0.10 11.4 T 10 -156.6430262 -0.483248E-07 0.589E-04 0.10 17.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7802760 Eh change -0.2405568E-03 Eh gradient norm : 0.0111385 Eh/α predicted -0.2743526E-03 ( 14.05%) displ. norm : 0.6031772 α lambda -0.4882909E-03 maximum displ.: 0.3641689 α in ANC's #1, #3, #13, ... * RMSD in coord.: 0.8046604 α energy gain -0.2617206E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0027162449683703E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010088 0.010182 0.010295 0.010364 0.010567 0.010729 0.010837 0.011052 0.011247 0.011500 0.011540 Highest eigenvalues 2.116411 2.133475 2.148831 2.169139 2.175666 2.178109 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.6383887 -0.156638E+03 0.108E-01 0.11 0.0 T 2 -156.6381691 0.219632E-03 0.159E-01 0.09 1.0 T 3 -156.6383342 -0.165110E-03 0.461E-02 0.12 1.0 T 4 -156.6369949 0.133933E-02 0.978E-02 0.07 1.0 T 5 -156.6383827 -0.138777E-02 0.332E-02 0.12 1.0 T 6 -156.6384538 -0.711712E-04 0.780E-03 0.11 1.4 T 7 -156.6384573 -0.344425E-05 0.515E-03 0.11 2.0 T 8 -156.6384594 -0.208417E-05 0.162E-03 0.11 6.5 T 9 -156.6384594 -0.515696E-07 0.114E-03 0.11 9.3 T 10 -156.6384594 -0.230521E-07 0.458E-04 0.11 23.0 T 11 -156.6384594 -0.466599E-09 0.243E-04 0.11 43.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7806289 Eh change -0.3529569E-03 Eh gradient norm : 0.0084764 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1010738 α lambda -0.2302081E-03 maximum displ.: 0.0501343 α in ANC's #13, #1, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.6409537 -0.156641E+03 0.348E-02 0.12 0.0 T 2 -156.6405446 0.409046E-03 0.694E-02 0.09 1.0 T 3 -156.6409202 -0.375615E-03 0.267E-02 0.12 1.0 T 4 -156.6409586 -0.384210E-04 0.219E-02 0.10 1.0 T 5 -156.6410029 -0.442631E-04 0.125E-02 0.11 1.0 T 6 -156.6410050 -0.213441E-05 0.286E-03 0.11 3.7 T 7 -156.6410055 -0.458382E-06 0.200E-03 0.11 5.3 T 8 -156.6410058 -0.321977E-06 0.850E-04 0.11 12.4 T 9 -156.6410058 0.160580E-08 0.550E-04 0.11 19.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.7808030 Eh change -0.1740982E-03 Eh gradient norm : 0.0038495 Eh/α predicted -0.1162805E-03 ( -33.21%) displ. norm : 0.2087531 α lambda -0.2639815E-03 maximum displ.: 0.0972404 α in ANC's #1, #13, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.6432078 -0.156643E+03 0.514E-02 0.12 0.0 T 2 -156.6427489 0.458859E-03 0.879E-02 0.09 1.0 T 3 -156.6432383 -0.489361E-03 0.299E-02 0.12 1.0 T 4 -156.6430302 0.208018E-03 0.468E-02 0.09 1.0 T 5 -156.6432833 -0.253040E-03 0.194E-02 0.12 1.0 T 6 -156.6433109 -0.275826E-04 0.359E-03 0.11 2.9 T 7 -156.6433110 -0.915879E-07 0.238E-03 0.11 4.4 T 8 -156.6433112 -0.226348E-06 0.105E-03 0.11 10.0 T 9 -156.6433112 -0.292022E-07 0.571E-04 0.11 18.5 T 10 -156.6433112 -0.272405E-08 0.290E-04 0.11 36.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.7809702 Eh change -0.1671925E-03 Eh gradient norm : 0.0044554 Eh/α predicted -0.1377566E-03 ( -17.61%) displ. norm : 0.2158536 α lambda -0.1853395E-03 maximum displ.: 0.1131797 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.6436453 -0.156644E+03 0.562E-02 0.12 0.0 T 2 -156.6433271 0.318220E-03 0.870E-02 0.09 1.0 T 3 -156.6436145 -0.287397E-03 0.357E-02 0.13 1.0 T 4 -156.6435486 0.658328E-04 0.366E-02 0.10 1.0 T 5 -156.6436446 -0.959532E-04 0.297E-02 0.12 1.0 T 6 -156.6437155 -0.709396E-04 0.351E-03 0.11 3.0 T 7 -156.6437155 0.922205E-08 0.312E-03 0.11 3.4 T 8 -156.6437164 -0.890369E-06 0.133E-03 0.11 7.9 T 9 -156.6437165 -0.695296E-07 0.695E-04 0.11 15.2 T 10 -156.6437165 -0.326398E-08 0.270E-04 0.11 39.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7810745 Eh change -0.1042939E-03 Eh gradient norm : 0.0068115 Eh/α predicted -0.9698761E-04 ( -7.01%) displ. norm : 0.2764081 α lambda -0.2288464E-03 maximum displ.: 0.1455967 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.6431010 -0.156643E+03 0.479E-02 0.11 0.0 T 2 -156.6429495 0.151533E-03 0.616E-02 0.12 1.0 T 3 -156.6430678 -0.118350E-03 0.347E-02 0.10 1.0 T 4 -156.6429457 0.122124E-03 0.395E-02 0.13 1.0 T 5 -156.6431090 -0.163315E-03 0.146E-02 0.10 1.0 T 6 -156.6431347 -0.257127E-04 0.362E-03 0.11 2.9 T 7 -156.6431354 -0.640880E-06 0.231E-03 0.11 4.6 T 8 -156.6431357 -0.377686E-06 0.699E-04 0.11 15.1 T 9 -156.6431358 -0.431390E-08 0.554E-04 0.11 19.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7812474 Eh change -0.1728662E-03 Eh gradient norm : 0.0066756 Eh/α predicted -0.1231658E-03 ( -28.75%) displ. norm : 0.3612480 α lambda -0.2676813E-03 maximum displ.: 0.1980477 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.6419506 -0.156642E+03 0.577E-02 0.11 0.0 T 2 -156.6418878 0.627386E-04 0.693E-02 0.11 1.0 T 3 -156.6419309 -0.430431E-04 0.350E-02 0.11 1.0 T 4 -156.6416626 0.268311E-03 0.492E-02 0.13 1.0 T 5 -156.6419620 -0.299414E-03 0.958E-03 0.11 1.1 T 6 -156.6419707 -0.871233E-05 0.439E-03 0.11 2.4 T 7 -156.6419722 -0.150266E-05 0.214E-03 0.11 4.9 T 8 -156.6419725 -0.344040E-06 0.940E-04 0.11 11.2 T 9 -156.6419726 -0.383341E-07 0.546E-04 0.11 19.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7814647 Eh change -0.2172986E-03 Eh gradient norm : 0.0063474 Eh/α predicted -0.1513074E-03 ( -30.37%) displ. norm : 0.4661540 α lambda -0.3179567E-03 maximum displ.: 0.2597600 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.6404419 -0.156640E+03 0.722E-02 0.11 0.0 T 2 -156.6403993 0.425900E-04 0.908E-02 0.11 1.0 T 3 -156.6404652 -0.658317E-04 0.342E-02 0.12 1.0 T 4 -156.6403515 0.113658E-03 0.340E-02 0.10 1.0 T 5 -156.6404166 -0.650830E-04 0.199E-02 0.12 1.0 T 6 -156.6404716 -0.550080E-04 0.622E-03 0.11 1.7 T 7 -156.6404736 -0.201882E-05 0.301E-03 0.11 3.5 T 8 -156.6404743 -0.725298E-06 0.122E-03 0.11 8.6 T 9 -156.6404744 -0.893090E-07 0.669E-04 0.11 15.8 T 10 -156.6404744 0.325852E-08 0.481E-04 0.11 21.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7817356 Eh change -0.2708966E-03 Eh gradient norm : 0.0071920 Eh/α predicted -0.1935251E-03 ( -28.56%) displ. norm : 0.5579254 α lambda -0.3945415E-03 maximum displ.: 0.3142909 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.6399096 -0.156640E+03 0.827E-02 0.12 0.0 T 2 -156.6395701 0.339539E-03 0.114E-01 0.09 1.0 T 3 -156.6397960 -0.225975E-03 0.469E-02 0.13 1.0 T 4 -156.6390170 0.779069E-03 0.844E-02 0.08 1.0 T 5 -156.6399433 -0.926375E-03 0.232E-02 0.12 1.0 T 6 -156.6399740 -0.306994E-04 0.711E-03 0.12 1.5 T 7 -156.6399773 -0.325530E-05 0.278E-03 0.11 3.8 T 8 -156.6399776 -0.336673E-06 0.131E-03 0.11 8.0 T 9 -156.6399776 -0.174541E-07 0.773E-04 0.11 13.6 T 10 -156.6399777 -0.808919E-08 0.658E-04 0.11 16.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.7820856 Eh change -0.3499685E-03 Eh gradient norm : 0.0087015 Eh/α predicted -0.2586776E-03 ( -26.09%) displ. norm : 0.6108177 α lambda -0.4786312E-03 maximum displ.: 0.3486578 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.6404601 -0.156640E+03 0.861E-02 0.13 0.0 T 2 -156.6394966 0.963567E-03 0.133E-01 0.08 1.0 T 3 -156.6402348 -0.738214E-03 0.571E-02 0.15 1.0 T 4 -156.6401069 0.127838E-03 0.675E-02 0.09 1.0 T 5 -156.6405475 -0.440522E-03 0.261E-02 0.12 1.0 T 6 -156.6405763 -0.287962E-04 0.734E-03 0.12 1.4 T 7 -156.6405793 -0.301885E-05 0.345E-03 0.12 3.1 T 8 -156.6405798 -0.548366E-06 0.166E-03 0.12 6.4 T 9 -156.6405799 -0.793986E-07 0.112E-03 0.12 9.4 T 10 -156.6405799 -0.728411E-08 0.584E-04 0.12 18.1 T 11 -156.6405799 -0.116468E-07 0.262E-04 0.12 40.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7825204 Eh change -0.4348229E-03 Eh gradient norm : 0.0087866 Eh/α predicted -0.3286062E-03 ( -24.43%) displ. norm : 0.7009461 α lambda -0.5916823E-03 maximum displ.: 0.4019080 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.6414909 -0.156641E+03 0.918E-02 0.14 0.0 T 2 -156.6400588 0.143211E-02 0.144E-01 0.07 1.0 T 3 -156.6412445 -0.118572E-02 0.636E-02 0.15 1.0 T 4 -156.6412520 -0.753967E-05 0.684E-02 0.10 1.0 T 5 -156.6416217 -0.369626E-03 0.302E-02 0.12 1.0 T 6 -156.6416617 -0.400342E-04 0.743E-03 0.12 1.4 T 7 -156.6416643 -0.265044E-05 0.397E-03 0.12 2.7 T 8 -156.6416650 -0.626427E-06 0.202E-03 0.12 5.2 T 9 -156.6416650 -0.808320E-07 0.131E-03 0.12 8.1 T 10 -156.6416650 0.784433E-08 0.718E-04 0.12 14.7 T 11 -156.6416651 -0.242093E-07 0.293E-04 0.12 36.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7830686 Eh change -0.5482309E-03 Eh gradient norm : 0.0078827 Eh/α predicted -0.4411968E-03 ( -19.52%) displ. norm : 0.7811740 α lambda -0.7079862E-03 maximum displ.: 0.4481077 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.6432833 -0.156643E+03 0.960E-02 0.14 0.0 T 2 -156.6417629 0.152033E-02 0.143E-01 0.07 1.0 T 3 -156.6430747 -0.131179E-02 0.667E-02 0.16 1.0 T 4 -156.6430594 0.153121E-04 0.719E-02 0.10 1.0 T 5 -156.6434501 -0.390728E-03 0.335E-02 0.13 1.0 T 6 -156.6435068 -0.566191E-04 0.736E-03 0.12 1.4 T 7 -156.6435083 -0.156699E-05 0.429E-03 0.12 2.5 T 8 -156.6435089 -0.567696E-06 0.222E-03 0.12 4.7 T 9 -156.6435090 -0.834855E-07 0.150E-03 0.12 7.0 T 10 -156.6435090 0.273370E-07 0.930E-04 0.12 11.3 T 11 -156.6435090 -0.506263E-07 0.325E-04 0.12 32.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.7837213 Eh change -0.6526879E-03 Eh gradient norm : 0.0072835 Eh/α predicted -0.5700107E-03 ( -12.67%) displ. norm : 0.8503982 α lambda -0.7699394E-03 maximum displ.: 0.4849860 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.6424608 -0.156642E+03 0.102E-01 0.13 0.0 T 2 -156.6420280 0.432771E-03 0.109E-01 0.09 1.0 T 3 -156.6424266 -0.398593E-03 0.698E-02 0.15 1.0 T 4 -156.6422988 0.127735E-03 0.613E-02 0.10 1.0 T 5 -156.6424003 -0.101445E-03 0.438E-02 0.14 1.0 T 6 -156.6426330 -0.232671E-03 0.665E-03 0.12 1.6 T 7 -156.6426333 -0.350705E-06 0.374E-03 0.12 2.8 T 8 -156.6426339 -0.605775E-06 0.170E-03 0.12 6.2 T 9 -156.6426339 -0.285831E-07 0.137E-03 0.12 7.7 T 10 -156.6426339 0.592428E-08 0.102E-03 0.12 10.4 T 11 -156.6426340 -0.519591E-07 0.278E-04 0.12 38.0 T 12 -156.6426340 -0.391253E-09 0.235E-04 0.12 44.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.7844252 Eh change -0.7038789E-03 Eh gradient norm : 0.0114591 Eh/α predicted -0.6633881E-03 ( -5.75%) displ. norm : 0.7645411 α lambda -0.1001440E-02 maximum displ.: 0.4064903 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.6547162 -0.156655E+03 0.105E-01 0.16 0.0 T 2 -156.6534093 0.130694E-02 0.133E-01 0.07 1.0 T 3 -156.6546800 -0.127072E-02 0.696E-02 0.17 1.0 T 4 -156.6545463 0.133735E-03 0.732E-02 0.11 1.0 T 5 -156.6550089 -0.462598E-03 0.403E-02 0.14 1.0 T 6 -156.6551050 -0.961382E-04 0.981E-03 0.12 1.1 T 7 -156.6551061 -0.109795E-05 0.429E-03 0.12 2.5 T 8 -156.6551062 -0.774129E-07 0.294E-03 0.12 3.6 T 9 -156.6551064 -0.259052E-06 0.145E-03 0.12 7.3 T 10 -156.6551064 0.261174E-07 0.124E-03 0.12 8.5 T 11 -156.6551065 -0.391972E-07 0.394E-04 0.12 26.8 T 12 -156.6551065 -0.287687E-08 0.284E-04 0.12 37.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.039 sec * total energy : -154.7849036 Eh change -0.4784644E-03 Eh gradient norm : 0.0163762 Eh/α predicted -0.7934057E-03 ( 65.82%) displ. norm : 0.7220139 α lambda -0.1027509E-02 maximum displ.: 0.4068107 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.6440398 -0.156644E+03 0.967E-02 0.11 0.0 T 2 -156.6432464 0.793342E-03 0.118E-01 0.16 1.0 T 3 -156.6438263 -0.579819E-03 0.696E-02 0.10 1.0 T 4 -156.6438990 -0.727291E-04 0.632E-02 0.14 1.0 T 5 -156.6441761 -0.277128E-03 0.208E-02 0.11 1.0 T 6 -156.6441965 -0.203951E-04 0.918E-03 0.12 1.1 T 7 -156.6442014 -0.490957E-05 0.306E-03 0.12 3.4 T 8 -156.6442018 -0.332963E-06 0.164E-03 0.12 6.4 T 9 -156.6442018 -0.342079E-07 0.961E-04 0.12 11.0 T 10 -156.6442018 -0.106294E-08 0.771E-04 0.12 13.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7856972 Eh change -0.7936000E-03 Eh gradient norm : 0.0146940 Eh/α predicted -0.7815785E-03 ( -1.51%) displ. norm : 0.7619531 α lambda -0.7440525E-03 maximum displ.: 0.4356173 α in ANC's #1, #10, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.6383706 -0.156638E+03 0.951E-02 0.11 0.0 T 2 -156.6378730 0.497650E-03 0.116E-01 0.14 1.0 T 3 -156.6381756 -0.302636E-03 0.673E-02 0.09 1.0 T 4 -156.6380791 0.965558E-04 0.654E-02 0.15 1.0 T 5 -156.6384640 -0.384898E-03 0.236E-02 0.11 1.0 T 6 -156.6384954 -0.314665E-04 0.935E-03 0.12 1.1 T 7 -156.6385023 -0.684281E-05 0.309E-03 0.11 3.4 T 8 -156.6385024 -0.980989E-07 0.168E-03 0.11 6.3 T 9 -156.6385024 -0.221867E-07 0.881E-04 0.11 12.0 T 10 -156.6385024 -0.104971E-07 0.892E-04 0.11 11.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7863565 Eh change -0.6592109E-03 Eh gradient norm : 0.0198368 Eh/α predicted -0.5880155E-03 ( -10.80%) displ. norm : 0.5422188 α lambda -0.1235895E-02 maximum displ.: 0.2777492 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.6408702 -0.156641E+03 0.119E-01 0.09 0.0 T 2 -156.6391876 0.168258E-02 0.213E-01 0.19 1.0 T 3 -156.6412169 -0.202929E-02 0.521E-02 0.11 1.0 T 4 -156.6411152 0.101671E-03 0.559E-02 0.11 1.0 T 5 -156.6411041 0.110888E-04 0.394E-02 0.09 1.0 T 6 -156.6412561 -0.152013E-03 0.172E-02 0.12 1.0 T 7 -156.6412840 -0.278546E-04 0.923E-03 0.10 1.1 T 8 -156.6412916 -0.765809E-05 0.264E-03 0.11 4.0 T 9 -156.6412919 -0.293670E-06 0.125E-03 0.11 8.4 T 10 -156.6412920 -0.153748E-07 0.101E-03 0.11 10.5 T 11 -156.6412920 -0.201852E-07 0.506E-04 0.11 20.8 T 12 -156.6412920 -0.116175E-07 0.231E-04 0.11 45.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.039 sec * total energy : -154.7870310 Eh change -0.6745780E-03 Eh gradient norm : 0.0220564 Eh/α predicted -0.7996262E-03 ( 18.54%) displ. norm : 0.6946943 α lambda -0.1050393E-02 maximum displ.: 0.3832888 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.6389648 -0.156639E+03 0.854E-02 0.12 0.0 T 2 -156.6386437 0.321122E-03 0.107E-01 0.08 1.0 T 3 -156.6390822 -0.438519E-03 0.503E-02 0.12 1.0 T 4 -156.6387643 0.317878E-03 0.605E-02 0.08 1.0 T 5 -156.6390177 -0.253400E-03 0.402E-02 0.13 1.0 T 6 -156.6391969 -0.179121E-03 0.106E-02 0.11 1.0 T 7 -156.6391978 -0.929537E-06 0.505E-03 0.11 2.1 T 8 -156.6391993 -0.155636E-05 0.208E-03 0.11 5.1 T 9 -156.6391996 -0.248505E-06 0.130E-03 0.11 8.1 T 10 -156.6391996 -0.466747E-07 0.831E-04 0.11 12.7 T 11 -156.6391997 -0.169920E-07 0.363E-04 0.11 29.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7879005 Eh change -0.8695106E-03 Eh gradient norm : 0.0144278 Eh/α predicted -0.7786578E-03 ( -10.45%) displ. norm : 0.5652876 α lambda -0.1388886E-02 maximum displ.: 0.2875226 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.6505704 -0.156651E+03 0.899E-02 0.12 0.0 T 2 -156.6502082 0.362267E-03 0.103E-01 0.09 1.0 T 3 -156.6506751 -0.466907E-03 0.525E-02 0.13 1.0 T 4 -156.6503540 0.321094E-03 0.636E-02 0.08 1.0 T 5 -156.6505294 -0.175372E-03 0.487E-02 0.13 1.0 T 6 -156.6508054 -0.275995E-03 0.101E-02 0.11 1.0 T 7 -156.6508092 -0.386001E-05 0.486E-03 0.11 2.2 T 8 -156.6508109 -0.170181E-05 0.238E-03 0.11 4.4 T 9 -156.6508113 -0.331739E-06 0.133E-03 0.11 7.9 T 10 -156.6508113 -0.230170E-07 0.813E-04 0.11 13.0 T 11 -156.6508113 -0.557560E-08 0.335E-04 0.11 31.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7887402 Eh change -0.8396834E-03 Eh gradient norm : 0.0122563 Eh/α predicted -0.9163555E-03 ( 9.13%) displ. norm : 0.7975398 α lambda -0.1124664E-02 maximum displ.: 0.4274701 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.6462361 -0.156646E+03 0.115E-01 0.09 0.0 T 2 -156.6441722 0.206387E-02 0.179E-01 0.18 1.0 T 3 -156.6462198 -0.204756E-02 0.708E-02 0.09 1.0 T 4 -156.6461452 0.746096E-04 0.745E-02 0.13 1.0 T 5 -156.6464709 -0.325786E-03 0.334E-02 0.09 1.0 T 6 -156.6465781 -0.107113E-03 0.131E-02 0.11 1.0 T 7 -156.6465973 -0.192072E-04 0.500E-03 0.10 2.1 T 8 -156.6465996 -0.235652E-05 0.193E-03 0.10 5.5 T 9 -156.6465998 -0.130584E-06 0.151E-03 0.10 7.0 T 10 -156.6465998 -0.340969E-07 0.593E-04 0.10 17.8 T 11 -156.6465998 -0.482021E-08 0.301E-04 0.10 35.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7897088 Eh change -0.9685869E-03 Eh gradient norm : 0.0135581 Eh/α predicted -0.9200176E-03 ( -5.01%) displ. norm : 0.6765816 α lambda -0.1346177E-02 maximum displ.: 0.3617728 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.6503930 -0.156650E+03 0.123E-01 0.10 0.0 T 2 -156.6500310 0.361951E-03 0.206E-01 0.10 1.0 T 3 -156.6507119 -0.680895E-03 0.546E-02 0.10 1.0 T 4 -156.6506401 0.718000E-04 0.490E-02 0.11 1.0 T 5 -156.6504204 0.219685E-03 0.462E-02 0.08 1.0 T 6 -156.6506731 -0.252630E-03 0.204E-02 0.11 1.0 T 7 -156.6507305 -0.574042E-04 0.835E-03 0.10 1.3 T 8 -156.6507324 -0.187894E-05 0.201E-03 0.10 5.2 T 9 -156.6507323 0.518492E-07 0.178E-03 0.10 5.9 T 10 -156.6507323 -0.235834E-07 0.114E-03 0.10 9.3 T 11 -156.6507324 -0.109591E-06 0.433E-04 0.10 24.4 T 12 -156.6507324 -0.322297E-08 0.251E-04 0.10 42.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.039 sec * total energy : -154.7905718 Eh change -0.8630062E-03 Eh gradient norm : 0.0120014 Eh/α predicted -0.9812087E-03 ( 13.70%) displ. norm : 0.7148988 α lambda -0.1000780E-02 maximum displ.: 0.3870872 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.6454806 -0.156645E+03 0.996E-02 0.09 0.0 T 2 -156.6448463 0.634258E-03 0.140E-01 0.13 1.0 T 3 -156.6451497 -0.303369E-03 0.702E-02 0.08 1.0 T 4 -156.6448809 0.268804E-03 0.783E-02 0.14 1.0 T 5 -156.6456049 -0.724026E-03 0.186E-02 0.10 1.0 T 6 -156.6456102 -0.524374E-05 0.963E-03 0.10 1.1 T 7 -156.6456174 -0.719274E-05 0.407E-03 0.10 2.6 T 8 -156.6456181 -0.733097E-06 0.230E-03 0.10 4.6 T 9 -156.6456183 -0.207015E-06 0.133E-03 0.10 7.9 T 10 -156.6456184 -0.102354E-06 0.743E-04 0.10 14.2 T 11 -156.6456184 -0.358809E-07 0.286E-04 0.10 36.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7913425 Eh change -0.7707115E-03 Eh gradient norm : 0.0112726 Eh/α predicted -0.7561305E-03 ( -1.89%) displ. norm : 0.5182161 α lambda -0.9636893E-03 maximum displ.: 0.3121545 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.6535315 -0.156654E+03 0.819E-02 0.12 0.0 T 2 -156.6494773 0.405424E-02 0.195E-01 0.04 1.0 T 3 -156.6532953 -0.381807E-02 0.688E-02 0.13 1.0 T 4 -156.6535493 -0.253930E-03 0.552E-02 0.08 1.0 T 5 -156.6537405 -0.191193E-03 0.249E-02 0.09 1.0 T 6 -156.6537615 -0.210664E-04 0.102E-02 0.10 1.0 T 7 -156.6537688 -0.724168E-05 0.483E-03 0.10 2.2 T 8 -156.6537712 -0.243190E-05 0.202E-03 0.10 5.2 T 9 -156.6537712 -0.373891E-07 0.188E-03 0.10 5.6 T 10 -156.6537713 -0.301472E-07 0.735E-04 0.10 14.3 T 11 -156.6537713 -0.299676E-07 0.338E-04 0.10 31.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7919410 Eh change -0.5984760E-03 Eh gradient norm : 0.0089879 Eh/α predicted -0.6112484E-03 ( 2.13%) displ. norm : 0.7005046 α lambda -0.7466543E-03 maximum displ.: 0.4034335 α in ANC's #2, #1, #7, ... * RMSD in coord.: 1.2434541 α energy gain -0.1166502E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011089674874300E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010112 0.010201 0.010259 0.010408 0.010568 0.010778 0.010975 0.011066 0.011210 0.011364 0.011515 Highest eigenvalues 2.113866 2.121966 2.157387 2.169048 2.172412 2.174540 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.6499941 -0.156650E+03 0.995E-02 0.10 0.0 T 2 -156.6496165 0.377516E-03 0.138E-01 0.11 1.0 T 3 -156.6499181 -0.301579E-03 0.594E-02 0.08 1.0 T 4 -156.6493885 0.529629E-03 0.756E-02 0.14 1.0 T 5 -156.6501484 -0.759911E-03 0.163E-02 0.10 1.0 T 6 -156.6501597 -0.112571E-04 0.107E-02 0.10 1.0 T 7 -156.6501675 -0.783216E-05 0.400E-03 0.10 2.6 T 8 -156.6501678 -0.263816E-06 0.223E-03 0.10 4.7 T 9 -156.6501679 -0.169351E-06 0.121E-03 0.10 8.7 T 10 -156.6501680 -0.686827E-07 0.713E-04 0.10 14.8 T 11 -156.6501680 -0.370983E-07 0.284E-04 0.10 37.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7924131 Eh change -0.4720491E-03 Eh gradient norm : 0.0124293 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1058100 α lambda -0.4672853E-03 maximum displ.: 0.0498395 α in ANC's #2, #62, #50, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.6541423 -0.156654E+03 0.454E-02 0.09 0.0 T 2 -156.6539521 0.190209E-03 0.807E-02 0.11 1.0 T 3 -156.6541623 -0.210220E-03 0.260E-02 0.09 1.0 T 4 -156.6540893 0.730257E-04 0.301E-02 0.11 1.0 T 5 -156.6541458 -0.565173E-04 0.228E-02 0.09 1.0 T 6 -156.6542029 -0.570315E-04 0.459E-03 0.10 2.3 T 7 -156.6542040 -0.114847E-05 0.238E-03 0.10 4.4 T 8 -156.6542041 -0.853331E-07 0.806E-04 0.10 13.1 T 9 -156.6542041 -0.149811E-07 0.573E-04 0.10 18.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.7927525 Eh change -0.3394714E-03 Eh gradient norm : 0.0050206 Eh/α predicted -0.2362595E-03 ( -30.40%) displ. norm : 0.1898305 α lambda -0.3714615E-03 maximum displ.: 0.1108901 α in ANC's #2, #16, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.6571210 -0.156657E+03 0.668E-02 0.09 0.0 T 2 -156.6567188 0.402182E-03 0.115E-01 0.12 1.0 T 3 -156.6571261 -0.407297E-03 0.384E-02 0.08 1.0 T 4 -156.6570083 0.117861E-03 0.425E-02 0.12 1.0 T 5 -156.6571464 -0.138133E-03 0.301E-02 0.09 1.0 T 6 -156.6572319 -0.855050E-04 0.589E-03 0.10 1.8 T 7 -156.6572339 -0.203897E-05 0.275E-03 0.10 3.8 T 8 -156.6572341 -0.208401E-06 0.125E-03 0.10 8.4 T 9 -156.6572342 -0.527957E-07 0.715E-04 0.10 14.7 T 10 -156.6572342 -0.208740E-07 0.437E-04 0.10 24.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7929761 Eh change -0.2235421E-03 Eh gradient norm : 0.0048630 Eh/α predicted -0.1924452E-03 ( -13.91%) displ. norm : 0.1895363 α lambda -0.2120313E-03 maximum displ.: 0.1221308 α in ANC's #2, #16, #11, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.6576130 -0.156658E+03 0.512E-02 0.09 0.0 T 2 -156.6570443 0.568768E-03 0.818E-02 0.13 1.0 T 3 -156.6573982 -0.353972E-03 0.479E-02 0.08 1.0 T 4 -156.6576153 -0.217050E-03 0.293E-02 0.10 1.0 T 5 -156.6576665 -0.512598E-04 0.189E-02 0.09 1.0 T 6 -156.6576776 -0.110841E-04 0.355E-03 0.09 3.0 T 7 -156.6576779 -0.270404E-06 0.188E-03 0.09 5.6 T 8 -156.6576779 -0.214923E-07 0.814E-04 0.09 12.9 T 9 -156.6576779 0.153925E-07 0.647E-04 0.09 16.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7931073 Eh change -0.1311869E-03 Eh gradient norm : 0.0058381 Eh/α predicted -0.1098358E-03 ( -16.28%) displ. norm : 0.2235852 α lambda -0.2081484E-03 maximum displ.: 0.1422763 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.6569025 -0.156657E+03 0.437E-02 0.09 0.0 T 2 -156.6568976 0.490516E-05 0.509E-02 0.10 1.0 T 3 -156.6569052 -0.761979E-05 0.179E-02 0.09 1.0 T 4 -156.6568273 0.778815E-04 0.262E-02 0.11 1.0 T 5 -156.6568915 -0.641453E-04 0.110E-02 0.09 1.0 T 6 -156.6569074 -0.159889E-04 0.254E-03 0.09 4.2 T 7 -156.6569078 -0.351636E-06 0.114E-03 0.09 9.3 T 8 -156.6569078 -0.316061E-08 0.669E-04 0.09 15.8 T 9 -156.6569078 -0.172838E-08 0.273E-04 0.09 38.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7932840 Eh change -0.1767550E-03 Eh gradient norm : 0.0038922 Eh/α predicted -0.1092845E-03 ( -38.17%) displ. norm : 0.3611962 α lambda -0.3136119E-03 maximum displ.: 0.2265456 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.6551316 -0.156655E+03 0.611E-02 0.09 0.0 T 2 -156.6551158 0.158146E-04 0.713E-02 0.09 1.0 T 3 -156.6551446 -0.287915E-04 0.315E-02 0.09 1.0 T 4 -156.6551326 0.120037E-04 0.287E-02 0.09 1.0 T 5 -156.6551259 0.667226E-05 0.125E-02 0.10 1.0 T 6 -156.6551403 -0.143221E-04 0.712E-03 0.09 1.5 T 7 -156.6551473 -0.701554E-05 0.237E-03 0.09 4.4 T 8 -156.6551475 -0.224091E-06 0.836E-04 0.09 12.6 T 9 -156.6551475 0.311900E-08 0.519E-04 0.09 20.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7935402 Eh change -0.2561551E-03 Eh gradient norm : 0.0051217 Eh/α predicted -0.1772807E-03 ( -30.79%) displ. norm : 0.4234214 α lambda -0.3032806E-03 maximum displ.: 0.2694858 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.6534247 -0.156653E+03 0.730E-02 0.09 0.0 T 2 -156.6533557 0.690495E-04 0.905E-02 0.10 1.0 T 3 -156.6533735 -0.178585E-04 0.411E-02 0.08 1.0 T 4 -156.6527489 0.624655E-03 0.702E-02 0.13 1.0 T 5 -156.6534389 -0.690065E-03 0.140E-02 0.09 1.0 T 6 -156.6534445 -0.557004E-05 0.562E-03 0.10 1.9 T 7 -156.6534475 -0.296471E-05 0.232E-03 0.09 4.5 T 8 -156.6534476 -0.129823E-06 0.109E-03 0.09 9.7 T 9 -156.6534476 -0.171333E-07 0.538E-04 0.09 19.6 T 10 -156.6534476 0.358438E-08 0.373E-04 0.09 28.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7937961 Eh change -0.2559482E-03 Eh gradient norm : 0.0071100 Eh/α predicted -0.1788333E-03 ( -30.13%) displ. norm : 0.4338927 α lambda -0.3108553E-03 maximum displ.: 0.2832340 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.6529338 -0.156653E+03 0.759E-02 0.09 0.0 T 2 -156.6527538 0.180002E-03 0.957E-02 0.11 1.0 T 3 -156.6527152 0.385917E-04 0.531E-02 0.08 1.0 T 4 -156.6523104 0.404846E-03 0.695E-02 0.13 1.0 T 5 -156.6529531 -0.642705E-03 0.112E-02 0.10 1.0 T 6 -156.6529616 -0.855049E-05 0.634E-03 0.09 1.7 T 7 -156.6529650 -0.339118E-05 0.275E-03 0.09 3.8 T 8 -156.6529657 -0.654187E-06 0.115E-03 0.09 9.2 T 9 -156.6529658 -0.936011E-07 0.641E-04 0.09 16.4 T 10 -156.6529657 0.522527E-08 0.442E-04 0.09 23.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.7940683 Eh change -0.2722327E-03 Eh gradient norm : 0.0067317 Eh/α predicted -0.1846983E-03 ( -32.15%) displ. norm : 0.4759797 α lambda -0.3545705E-03 maximum displ.: 0.3198988 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.6538628 -0.156654E+03 0.831E-02 0.09 0.0 T 2 -156.6536259 0.236898E-03 0.103E-01 0.11 1.0 T 3 -156.6535451 0.807948E-04 0.618E-02 0.07 1.0 T 4 -156.6532375 0.307584E-03 0.716E-02 0.13 1.0 T 5 -156.6538953 -0.657790E-03 0.147E-02 0.10 1.0 T 6 -156.6539037 -0.843912E-05 0.717E-03 0.09 1.5 T 7 -156.6539080 -0.430230E-05 0.301E-03 0.09 3.5 T 8 -156.6539090 -0.909137E-06 0.120E-03 0.09 8.8 T 9 -156.6539090 -0.677406E-07 0.801E-04 0.09 13.2 T 10 -156.6539090 -0.230801E-07 0.522E-04 0.09 20.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.7943749 Eh change -0.3065703E-03 Eh gradient norm : 0.0046872 Eh/α predicted -0.2174506E-03 ( -29.07%) displ. norm : 0.5133872 α lambda -0.3395657E-03 maximum displ.: 0.3529364 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.6548671 -0.156655E+03 0.861E-02 0.09 0.0 T 2 -156.6545910 0.276085E-03 0.102E-01 0.11 1.0 T 3 -156.6544695 0.121533E-03 0.700E-02 0.07 1.0 T 4 -156.6542057 0.263772E-03 0.757E-02 0.13 1.0 T 5 -156.6549102 -0.704501E-03 0.236E-02 0.09 1.0 T 6 -156.6549184 -0.821928E-05 0.869E-03 0.10 1.2 T 7 -156.6549252 -0.678190E-05 0.316E-03 0.09 3.3 T 8 -156.6549263 -0.106129E-05 0.128E-03 0.09 8.2 T 9 -156.6549263 -0.337390E-07 0.864E-04 0.09 12.2 T 10 -156.6549264 -0.362844E-07 0.421E-04 0.09 25.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7946684 Eh change -0.2934377E-03 Eh gradient norm : 0.0038229 Eh/α predicted -0.2145365E-03 ( -26.89%) displ. norm : 0.4876790 α lambda -0.2873041E-03 maximum displ.: 0.3420658 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.6559156 -0.156656E+03 0.783E-02 0.09 0.0 T 2 -156.6557478 0.167739E-03 0.886E-02 0.10 1.0 T 3 -156.6557070 0.408261E-04 0.610E-02 0.08 1.0 T 4 -156.6552455 0.461527E-03 0.749E-02 0.13 1.0 T 5 -156.6559239 -0.678430E-03 0.256E-02 0.09 1.0 T 6 -156.6559599 -0.359850E-04 0.721E-03 0.09 1.5 T 7 -156.6559650 -0.507060E-05 0.242E-03 0.09 4.4 T 8 -156.6559654 -0.452043E-06 0.110E-03 0.09 9.6 T 9 -156.6559654 -0.167381E-07 0.791E-04 0.09 13.3 T 10 -156.6559655 -0.244700E-07 0.411E-04 0.09 25.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.7949236 Eh change -0.2552186E-03 Eh gradient norm : 0.0042295 Eh/α predicted -0.1778177E-03 ( -30.33%) displ. norm : 0.4383823 α lambda -0.2534653E-03 maximum displ.: 0.3130654 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.6569539 -0.156657E+03 0.667E-02 0.09 0.0 T 2 -156.6568808 0.730422E-04 0.673E-02 0.10 1.0 T 3 -156.6568581 0.227362E-04 0.527E-02 0.08 1.0 T 4 -156.6564929 0.365232E-03 0.620E-02 0.12 1.0 T 5 -156.6569132 -0.420380E-03 0.253E-02 0.08 1.0 T 6 -156.6569810 -0.677837E-04 0.508E-03 0.09 2.1 T 7 -156.6569835 -0.244356E-05 0.195E-03 0.09 5.4 T 8 -156.6569836 -0.153276E-06 0.939E-04 0.09 11.2 T 9 -156.6569836 0.139718E-07 0.713E-04 0.09 14.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7951560 Eh change -0.2323984E-03 Eh gradient norm : 0.0040017 Eh/α predicted -0.1510899E-03 ( -34.99%) displ. norm : 0.4235790 α lambda -0.2519540E-03 maximum displ.: 0.3057081 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.6577059 -0.156658E+03 0.643E-02 0.09 0.0 T 2 -156.6575863 0.119593E-03 0.634E-02 0.10 1.0 T 3 -156.6573911 0.195190E-03 0.605E-02 0.07 1.0 T 4 -156.6572318 0.159285E-03 0.648E-02 0.12 1.0 T 5 -156.6577164 -0.484538E-03 0.202E-02 0.09 1.0 T 6 -156.6577267 -0.103722E-04 0.553E-03 0.09 1.9 T 7 -156.6577300 -0.322505E-05 0.202E-03 0.09 5.2 T 8 -156.6577303 -0.308264E-06 0.897E-04 0.09 11.7 T 9 -156.6577303 -0.190170E-07 0.622E-04 0.09 16.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7953909 Eh change -0.2349029E-03 Eh gradient norm : 0.0034448 Eh/α predicted -0.1485816E-03 ( -36.75%) displ. norm : 0.4475800 α lambda -0.2698609E-03 maximum displ.: 0.3236751 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.6579631 -0.156658E+03 0.654E-02 0.09 0.0 T 2 -156.6577776 0.185477E-03 0.593E-02 0.11 1.0 T 3 -156.6570263 0.751327E-03 0.845E-02 0.06 1.0 T 4 -156.6576643 -0.638012E-03 0.581E-02 0.12 1.0 T 5 -156.6579815 -0.317280E-03 0.191E-02 0.09 1.0 T 6 -156.6579804 0.112955E-05 0.696E-03 0.09 1.5 T 7 -156.6579855 -0.512544E-05 0.264E-03 0.09 4.0 T 8 -156.6579864 -0.816274E-06 0.879E-04 0.09 12.0 T 9 -156.6579864 0.879680E-08 0.701E-04 0.09 15.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7956426 Eh change -0.2517566E-03 Eh gradient norm : 0.0029917 Eh/α predicted -0.1619622E-03 ( -35.67%) displ. norm : 0.4912536 α lambda -0.2917070E-03 maximum displ.: 0.3551925 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.6577893 -0.156658E+03 0.741E-02 0.08 0.0 T 2 -156.6570471 0.742235E-03 0.895E-02 0.13 1.0 T 3 -156.6568247 0.222345E-03 0.867E-02 0.06 1.0 T 4 -156.6576309 -0.806158E-03 0.554E-02 0.11 1.0 T 5 -156.6578397 -0.208861E-03 0.196E-02 0.09 1.0 T 6 -156.6578505 -0.107610E-04 0.850E-03 0.09 1.2 T 7 -156.6578584 -0.789690E-05 0.331E-03 0.09 3.2 T 8 -156.6578598 -0.135214E-05 0.942E-04 0.09 11.2 T 9 -156.6578597 0.272406E-07 0.729E-04 0.09 14.5 T 10 -156.6578598 -0.346619E-07 0.300E-04 0.09 35.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7959138 Eh change -0.2711634E-03 Eh gradient norm : 0.0030026 Eh/α predicted -0.1810542E-03 ( -33.23%) displ. norm : 0.5426115 α lambda -0.3170094E-03 maximum displ.: 0.3924944 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.6575743 -0.156658E+03 0.781E-02 0.08 0.0 T 2 -156.6566939 0.880401E-03 0.943E-02 0.13 1.0 T 3 -156.6564487 0.245231E-03 0.934E-02 0.06 1.0 T 4 -156.6574291 -0.980382E-03 0.558E-02 0.11 1.0 T 5 -156.6576292 -0.200113E-03 0.170E-02 0.10 1.0 T 6 -156.6576499 -0.207017E-04 0.915E-03 0.09 1.2 T 7 -156.6576586 -0.869580E-05 0.381E-03 0.09 2.8 T 8 -156.6576604 -0.187335E-05 0.108E-03 0.09 9.8 T 9 -156.6576605 -0.127045E-08 0.714E-04 0.09 14.8 T 10 -156.6576605 -0.261446E-07 0.339E-04 0.09 31.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.7962091 Eh change -0.2953547E-03 Eh gradient norm : 0.0039964 Eh/α predicted -0.2051762E-03 ( -30.53%) displ. norm : 0.6207317 α lambda -0.3575414E-03 maximum displ.: 0.4481836 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.6560968 -0.156656E+03 0.956E-02 0.07 0.0 T 2 -156.6536653 0.243151E-02 0.147E-01 0.18 1.0 T 3 -156.6560665 -0.240120E-02 0.638E-02 0.07 1.0 T 4 -156.6561979 -0.131375E-03 0.591E-02 0.10 1.0 T 5 -156.6564174 -0.219538E-03 0.955E-03 0.09 1.1 T 6 -156.6564202 -0.272364E-05 0.524E-03 0.09 2.0 T 7 -156.6564215 -0.131526E-05 0.280E-03 0.09 3.8 T 8 -156.6564219 -0.471880E-06 0.104E-03 0.09 10.1 T 9 -156.6564220 -0.246356E-07 0.556E-04 0.09 18.9 T 10 -156.6564220 -0.840080E-08 0.328E-04 0.09 32.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7965438 Eh change -0.3346602E-03 Eh gradient norm : 0.0041761 Eh/α predicted -0.2476536E-03 ( -26.00%) displ. norm : 0.7087707 α lambda -0.4271407E-03 maximum displ.: 0.5168518 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.6557836 -0.156656E+03 0.105E-01 0.07 0.0 T 2 -156.6529082 0.287548E-02 0.161E-01 0.19 1.0 T 3 -156.6557826 -0.287445E-02 0.688E-02 0.07 1.0 T 4 -156.6558903 -0.107703E-03 0.654E-02 0.10 1.0 T 5 -156.6561802 -0.289881E-03 0.112E-02 0.09 1.0 T 6 -156.6561860 -0.583879E-05 0.491E-03 0.08 2.1 T 7 -156.6561871 -0.104609E-05 0.339E-03 0.09 3.1 T 8 -156.6561881 -0.105658E-05 0.112E-03 0.09 9.4 T 9 -156.6561881 -0.935421E-08 0.711E-04 0.09 14.8 T 10 -156.6561882 -0.151219E-07 0.363E-04 0.09 29.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7969393 Eh change -0.3955279E-03 Eh gradient norm : 0.0049329 Eh/α predicted -0.3208593E-03 ( -18.88%) displ. norm : 0.7863723 α lambda -0.4766517E-03 maximum displ.: 0.5777851 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.6541387 -0.156654E+03 0.123E-01 0.05 0.0 T 2 -156.6496808 0.445789E-02 0.203E-01 0.23 1.0 T 3 -156.6548345 -0.515365E-02 0.607E-02 0.09 1.0 T 4 -156.6543228 0.511678E-03 0.794E-02 0.06 1.0 T 5 -156.6549561 -0.633334E-03 0.249E-02 0.08 1.0 T 6 -156.6549798 -0.236807E-04 0.118E-02 0.08 1.0 T 7 -156.6549908 -0.110302E-04 0.549E-03 0.08 1.9 T 8 -156.6549928 -0.195871E-05 0.223E-03 0.08 4.7 T 9 -156.6549933 -0.455315E-06 0.879E-04 0.08 12.0 T 10 -156.6549933 -0.144695E-09 0.566E-04 0.08 18.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.7973823 Eh change -0.4429746E-03 Eh gradient norm : 0.0044724 Eh/α predicted -0.3857087E-03 ( -12.93%) displ. norm : 0.8326149 α lambda -0.5477051E-03 maximum displ.: 0.6225911 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.6542122 -0.156654E+03 0.135E-01 0.05 0.0 T 2 -156.6484262 0.578598E-02 0.234E-01 0.27 1.0 T 3 -156.6551116 -0.668544E-02 0.727E-02 0.10 1.0 T 4 -156.6546909 0.420700E-03 0.856E-02 0.06 1.0 T 5 -156.6553282 -0.637282E-03 0.421E-02 0.06 1.0 T 6 -156.6554824 -0.154133E-03 0.162E-02 0.07 1.0 T 7 -156.6554970 -0.146230E-04 0.739E-03 0.08 1.4 T 8 -156.6555020 -0.503153E-05 0.244E-03 0.08 4.3 T 9 -156.6555024 -0.396260E-06 0.112E-03 0.08 9.4 T 10 -156.6555024 -0.177466E-07 0.541E-04 0.08 19.5 T 11 -156.6555024 -0.447685E-08 0.359E-04 0.08 29.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7978709 Eh change -0.4886194E-03 Eh gradient norm : 0.0046960 Eh/α predicted -0.4637069E-03 ( -5.10%) displ. norm : 0.7745607 α lambda -0.5104482E-03 maximum displ.: 0.5851443 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.6561676 -0.156656E+03 0.120E-01 0.05 0.0 T 2 -156.6505645 0.560312E-02 0.222E-01 0.24 1.0 T 3 -156.6569321 -0.636758E-02 0.584E-02 0.08 1.0 T 4 -156.6562522 0.679931E-03 0.842E-02 0.05 1.0 T 5 -156.6570420 -0.789860E-03 0.288E-02 0.07 1.0 T 6 -156.6570802 -0.381869E-04 0.155E-02 0.07 1.0 T 7 -156.6570976 -0.174192E-04 0.646E-03 0.08 1.6 T 8 -156.6571006 -0.295353E-05 0.255E-03 0.07 4.1 T 9 -156.6571011 -0.549764E-06 0.121E-03 0.07 8.7 T 10 -156.6571012 -0.549162E-07 0.593E-04 0.07 17.8 T 11 -156.6571012 -0.217104E-07 0.335E-04 0.07 31.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.7983111 Eh change -0.4401441E-03 Eh gradient norm : 0.0046409 Eh/α predicted -0.4083473E-03 ( -7.22%) displ. norm : 0.8107091 α lambda -0.4915268E-03 maximum displ.: 0.6128339 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.6501966 -0.156650E+03 0.163E-01 0.03 0.0 T 2 -156.6411177 0.907892E-02 0.303E-01 0.30 1.0 T 3 -156.6507859 -0.966824E-02 0.131E-01 0.13 1.0 T 4 -156.6526741 -0.188820E-02 0.671E-02 0.07 1.0 T 5 -156.6492565 0.341762E-02 0.153E-01 0.02 1.0 T 6 -156.6528338 -0.357736E-02 0.319E-02 0.08 1.0 T 7 -156.6529313 -0.974848E-04 0.139E-02 0.07 1.0 T 8 -156.6529363 -0.492056E-05 0.108E-02 0.07 1.0 T 9 -156.6529523 -0.160753E-04 0.296E-03 0.07 3.6 T 10 -156.6529533 -0.942142E-06 0.852E-04 0.07 12.4 T 11 -156.6529533 -0.308076E-07 0.402E-04 0.07 26.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.7986821 Eh change -0.3710037E-03 Eh gradient norm : 0.0078906 Eh/α predicted -0.4072954E-03 ( 9.78%) displ. norm : 0.6253030 α lambda -0.5024954E-03 maximum displ.: 0.4546427 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -156.6616586 -0.156662E+03 0.996E-02 0.05 0.0 T 2 -156.6565781 0.508046E-02 0.198E-01 0.18 1.0 T 3 -156.6617883 -0.521018E-02 0.659E-02 0.05 1.0 T 4 -156.6618995 -0.111222E-03 0.609E-02 0.07 1.0 T 5 -156.6621183 -0.218787E-03 0.288E-02 0.06 1.0 T 6 -156.6621476 -0.292626E-04 0.904E-03 0.07 1.2 T 7 -156.6621507 -0.307886E-05 0.416E-03 0.06 2.5 T 8 -156.6621518 -0.116439E-05 0.204E-03 0.07 5.2 T 9 -156.6621521 -0.243190E-06 0.112E-03 0.06 9.4 T 10 -156.6621521 -0.507958E-07 0.538E-04 0.06 19.6 T 11 -156.6621521 -0.953759E-08 0.205E-04 0.06 51.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.7989576 Eh change -0.2755228E-03 Eh gradient norm : 0.0090714 Eh/α predicted -0.3494870E-03 ( 26.85%) displ. norm : 0.6732654 α lambda -0.5217477E-03 maximum displ.: 0.5168635 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -156.6542911 -0.156654E+03 0.103E-01 0.04 0.0 T 2 -156.6482275 0.606359E-02 0.219E-01 0.19 1.0 T 3 -156.6547945 -0.656706E-02 0.523E-02 0.06 1.0 T 4 -156.6545935 0.201059E-03 0.628E-02 0.06 1.0 T 5 -156.6548124 -0.218960E-03 0.209E-02 0.06 1.0 T 6 -156.6548549 -0.424238E-04 0.724E-03 0.06 1.5 T 7 -156.6548581 -0.319688E-05 0.350E-03 0.06 3.0 T 8 -156.6548589 -0.846029E-06 0.170E-03 0.06 6.2 T 9 -156.6548591 -0.187325E-06 0.726E-04 0.06 14.5 T 10 -156.6548591 -0.321961E-07 0.518E-04 0.06 20.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.7992845 Eh change -0.3269309E-03 Eh gradient norm : 0.0082823 Eh/α predicted -0.3791289E-03 ( 15.97%) displ. norm : 0.5527917 α lambda -0.3406151E-03 maximum displ.: 0.4292992 α in ANC's #2, #3, #1, ... * RMSD in coord.: 1.1796323 α energy gain -0.7343526E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0008188955785662E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010108 0.010225 0.010257 0.010397 0.010667 0.010714 0.010835 0.011213 0.011254 0.011376 0.011388 Highest eigenvalues 2.116439 2.119605 2.128707 2.158078 2.168417 2.171523 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -156.6523744 -0.156652E+03 0.976E-02 0.04 0.0 T 2 -156.6450878 0.728663E-02 0.241E-01 0.21 1.0 T 3 -156.6529929 -0.790510E-02 0.543E-02 0.07 1.0 T 4 -156.6529657 0.272522E-04 0.503E-02 0.05 1.0 T 5 -156.6529148 0.509174E-04 0.442E-02 0.05 1.0 T 6 -156.6531976 -0.282832E-03 0.751E-03 0.06 1.4 T 7 -156.6531987 -0.115404E-05 0.382E-03 0.06 2.8 T 8 -156.6531990 -0.233349E-06 0.176E-03 0.06 6.0 T 9 -156.6531991 -0.149043E-06 0.818E-04 0.06 12.9 T 10 -156.6531991 -0.252044E-07 0.454E-04 0.06 23.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.7995251 Eh change -0.2405487E-03 Eh gradient norm : 0.0077030 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0781090 α lambda -0.2026417E-03 maximum displ.: 0.0367458 α in ANC's #2, #5, #21, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -156.6579602 -0.156658E+03 0.250E-02 0.07 0.0 T 2 -156.6566229 0.133729E-02 0.982E-02 0.03 1.0 T 3 -156.6579674 -0.134455E-02 0.215E-02 0.06 1.0 T 4 -156.6579597 0.775890E-05 0.209E-02 0.06 1.0 T 5 -156.6579882 -0.285229E-04 0.112E-02 0.06 1.0 T 6 -156.6579960 -0.781083E-05 0.438E-03 0.06 2.4 T 7 -156.6579974 -0.144763E-05 0.173E-03 0.06 6.1 T 8 -156.6579977 -0.213240E-06 0.563E-04 0.06 18.7 T 9 -156.6579977 -0.146095E-07 0.359E-04 0.06 29.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7996711 Eh change -0.1460350E-03 Eh gradient norm : 0.0040445 Eh/α predicted -0.1034139E-03 ( -29.19%) displ. norm : 0.1427268 α lambda -0.1632860E-03 maximum displ.: 0.0755241 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -156.6618379 -0.156662E+03 0.362E-02 0.07 0.0 T 2 -156.6595893 0.224863E-02 0.131E-01 0.03 1.0 T 3 -156.6616898 -0.210051E-02 0.439E-02 0.07 1.0 T 4 -156.6618830 -0.193178E-03 0.215E-02 0.06 1.0 T 5 -156.6619055 -0.225244E-04 0.135E-02 0.06 1.0 T 6 -156.6619122 -0.664657E-05 0.537E-03 0.06 2.0 T 7 -156.6619139 -0.173841E-05 0.260E-03 0.06 4.0 T 8 -156.6619144 -0.511624E-06 0.768E-04 0.06 13.7 T 9 -156.6619144 -0.192805E-07 0.527E-04 0.06 20.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.7997829 Eh change -0.1118177E-03 Eh gradient norm : 0.0028536 Eh/α predicted -0.8332650E-04 ( -25.48%) displ. norm : 0.1765345 α lambda -0.1195129E-03 maximum displ.: 0.0972869 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -156.6624741 -0.156662E+03 0.328E-02 0.06 0.0 T 2 -156.6624252 0.489085E-04 0.512E-02 0.06 1.0 T 3 -156.6625049 -0.797235E-04 0.169E-02 0.06 1.0 T 4 -156.6624925 0.124328E-04 0.145E-02 0.06 1.0 T 5 -156.6623992 0.932775E-04 0.265E-02 0.05 1.0 T 6 -156.6625031 -0.103900E-03 0.572E-03 0.06 1.8 T 7 -156.6625063 -0.318118E-05 0.260E-03 0.06 4.0 T 8 -156.6625065 -0.177119E-06 0.553E-04 0.06 19.1 T 9 -156.6625065 -0.817857E-08 0.429E-04 0.06 24.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.7998824 Eh change -0.9949499E-04 Eh gradient norm : 0.0038269 Eh/α predicted -0.6162464E-04 ( -38.06%) displ. norm : 0.2826434 α lambda -0.1760722E-03 maximum displ.: 0.1583298 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -156.6611109 -0.156661E+03 0.505E-02 0.06 0.0 T 2 -156.6604994 0.611504E-03 0.940E-02 0.08 1.0 T 3 -156.6606009 -0.101472E-03 0.643E-02 0.04 1.0 T 4 -156.6609304 -0.329548E-03 0.486E-02 0.08 1.0 T 5 -156.6611719 -0.241510E-03 0.189E-02 0.06 1.0 T 6 -156.6611876 -0.156950E-04 0.556E-03 0.06 1.9 T 7 -156.6611886 -0.994454E-06 0.333E-03 0.06 3.2 T 8 -156.6611888 -0.168371E-06 0.753E-04 0.06 14.0 T 9 -156.6611888 -0.197565E-07 0.562E-04 0.06 18.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8000295 Eh change -0.1470407E-03 Eh gradient norm : 0.0048223 Eh/α predicted -0.9507121E-04 ( -35.34%) displ. norm : 0.3432832 α lambda -0.1852860E-03 maximum displ.: 0.1992774 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -156.6587874 -0.156659E+03 0.606E-02 0.05 0.0 T 2 -156.6564144 0.237304E-02 0.141E-01 0.12 1.0 T 3 -156.6584337 -0.201930E-02 0.621E-02 0.04 1.0 T 4 -156.6587245 -0.290821E-03 0.507E-02 0.07 1.0 T 5 -156.6589199 -0.195367E-03 0.211E-02 0.06 1.0 T 6 -156.6589320 -0.121191E-04 0.509E-03 0.06 2.1 T 7 -156.6589329 -0.884012E-06 0.334E-03 0.06 3.2 T 8 -156.6589333 -0.416121E-06 0.996E-04 0.06 10.6 T 9 -156.6589334 -0.385126E-07 0.695E-04 0.06 15.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8001802 Eh change -0.1507052E-03 Eh gradient norm : 0.0052199 Eh/α predicted -0.1035621E-03 ( -31.28%) displ. norm : 0.3254171 α lambda -0.1578146E-03 maximum displ.: 0.1959038 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -156.6574709 -0.156657E+03 0.545E-02 0.05 0.0 T 2 -156.6553014 0.216952E-02 0.130E-01 0.11 1.0 T 3 -156.6572245 -0.192317E-02 0.537E-02 0.05 1.0 T 4 -156.6574583 -0.233800E-03 0.414E-02 0.07 1.0 T 5 -156.6575752 -0.116835E-03 0.182E-02 0.06 1.0 T 6 -156.6575797 -0.457306E-05 0.325E-03 0.06 3.2 T 7 -156.6575803 -0.521108E-06 0.185E-03 0.06 5.7 T 8 -156.6575803 -0.590205E-07 0.662E-04 0.06 15.9 T 9 -156.6575803 -0.136382E-07 0.465E-04 0.06 22.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.8003141 Eh change -0.1338988E-03 Eh gradient norm : 0.0048616 Eh/α predicted -0.8726367E-04 ( -34.83%) displ. norm : 0.3454009 α lambda -0.1806722E-03 maximum displ.: 0.2138609 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -156.6570542 -0.156657E+03 0.604E-02 0.05 0.0 T 2 -156.6542881 0.276617E-02 0.146E-01 0.12 1.0 T 3 -156.6567492 -0.246117E-02 0.601E-02 0.04 1.0 T 4 -156.6570947 -0.345470E-03 0.375E-02 0.07 1.0 T 5 -156.6571894 -0.947305E-04 0.922E-03 0.06 1.1 T 6 -156.6571907 -0.121429E-05 0.217E-03 0.06 4.8 T 7 -156.6571907 -0.734481E-07 0.129E-03 0.06 8.2 T 8 -156.6571908 -0.642372E-07 0.861E-04 0.06 12.2 T 9 -156.6571909 -0.658420E-07 0.400E-04 0.06 26.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8004724 Eh change -0.1583284E-03 Eh gradient norm : 0.0044112 Eh/α predicted -0.1011136E-03 ( -36.14%) displ. norm : 0.4515443 α lambda -0.2531825E-03 maximum displ.: 0.2839074 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -156.6571851 -0.156657E+03 0.749E-02 0.05 0.0 T 2 -156.6540940 0.309112E-02 0.159E-01 0.13 1.0 T 3 -156.6564843 -0.239034E-02 0.824E-02 0.04 1.0 T 4 -156.6570923 -0.607977E-03 0.595E-02 0.07 1.0 T 5 -156.6573447 -0.252376E-03 0.209E-02 0.06 1.0 T 6 -156.6573497 -0.496242E-05 0.598E-03 0.06 1.8 T 7 -156.6573519 -0.227322E-05 0.262E-03 0.06 4.0 T 8 -156.6573524 -0.439014E-06 0.108E-03 0.06 9.7 T 9 -156.6573524 -0.486924E-07 0.508E-04 0.06 20.8 T 10 -156.6573524 0.454747E-12 0.401E-04 0.06 26.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8006894 Eh change -0.2170348E-03 Eh gradient norm : 0.0049484 Eh/α predicted -0.1524036E-03 ( -29.78%) displ. norm : 0.5333773 α lambda -0.2923962E-03 maximum displ.: 0.3416471 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -156.6575046 -0.156658E+03 0.888E-02 0.05 0.0 T 2 -156.6540401 0.346457E-02 0.176E-01 0.13 1.0 T 3 -156.6562220 -0.218197E-02 0.106E-01 0.03 1.0 T 4 -156.6572125 -0.990491E-03 0.784E-02 0.08 1.0 T 5 -156.6576909 -0.478404E-03 0.299E-02 0.06 1.0 T 6 -156.6577033 -0.124071E-04 0.863E-03 0.06 1.2 T 7 -156.6577087 -0.541992E-05 0.396E-03 0.06 2.7 T 8 -156.6577099 -0.116867E-05 0.135E-03 0.06 7.8 T 9 -156.6577100 -0.875977E-07 0.640E-04 0.06 16.5 T 10 -156.6577100 -0.312028E-08 0.510E-04 0.06 20.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8009298 Eh change -0.2404159E-03 Eh gradient norm : 0.0058802 Eh/α predicted -0.1877934E-03 ( -21.89%) displ. norm : 0.5132575 α lambda -0.2576717E-03 maximum displ.: 0.3378839 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -156.6584040 -0.156658E+03 0.778E-02 0.05 0.0 T 2 -156.6565807 0.182333E-02 0.133E-01 0.10 1.0 T 3 -156.6567769 -0.196214E-03 0.111E-01 0.03 1.0 T 4 -156.6579807 -0.120377E-02 0.832E-02 0.08 1.0 T 5 -156.6584750 -0.494301E-03 0.252E-02 0.06 1.0 T 6 -156.6584948 -0.197776E-04 0.901E-03 0.06 1.2 T 7 -156.6585013 -0.649359E-05 0.397E-03 0.06 2.7 T 8 -156.6585027 -0.145054E-05 0.114E-03 0.06 9.2 T 9 -156.6585027 -0.404543E-07 0.554E-04 0.06 19.0 T 10 -156.6585028 -0.726700E-08 0.422E-04 0.06 25.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8011401 Eh change -0.2102765E-03 Eh gradient norm : 0.0057016 Eh/α predicted -0.1627770E-03 ( -22.59%) displ. norm : 0.5072332 α lambda -0.2267496E-03 maximum displ.: 0.3434628 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -156.6589004 -0.156659E+03 0.719E-02 0.05 0.0 T 2 -156.6573380 0.156242E-02 0.116E-01 0.10 1.0 T 3 -156.6573974 -0.594317E-04 0.106E-01 0.03 1.0 T 4 -156.6585527 -0.115531E-02 0.833E-02 0.07 1.0 T 5 -156.6589439 -0.391189E-03 0.185E-02 0.06 1.0 T 6 -156.6589602 -0.163476E-04 0.784E-03 0.06 1.3 T 7 -156.6589665 -0.630723E-05 0.339E-03 0.06 3.1 T 8 -156.6589678 -0.124402E-05 0.882E-04 0.06 11.9 T 9 -156.6589678 0.182984E-07 0.612E-04 0.06 17.2 T 10 -156.6589678 -0.291631E-07 0.374E-04 0.06 28.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.8013312 Eh change -0.1910853E-03 Eh gradient norm : 0.0046304 Eh/α predicted -0.1425484E-03 ( -25.40%) displ. norm : 0.5065668 α lambda -0.2253563E-03 maximum displ.: 0.3538339 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -156.6603014 -0.156660E+03 0.675E-02 0.05 0.0 T 2 -156.6595240 0.777370E-03 0.839E-02 0.08 1.0 T 3 -156.6576917 0.183234E-02 0.133E-01 0.02 1.0 T 4 -156.6601421 -0.245043E-02 0.618E-02 0.07 1.0 T 5 -156.6603189 -0.176752E-03 0.124E-02 0.06 1.0 T 6 -156.6603239 -0.501140E-05 0.640E-03 0.06 1.6 T 7 -156.6603291 -0.517552E-05 0.217E-03 0.06 4.8 T 8 -156.6603295 -0.485740E-06 0.935E-04 0.06 11.3 T 9 -156.6603296 -0.329977E-07 0.558E-04 0.06 18.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8015225 Eh change -0.1912582E-03 Eh gradient norm : 0.0034198 Eh/α predicted -0.1415948E-03 ( -25.97%) displ. norm : 0.6220156 α lambda -0.2474163E-03 maximum displ.: 0.4368711 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -156.6579602 -0.156658E+03 0.866E-02 0.04 0.0 T 2 -156.6542865 0.367372E-02 0.169E-01 0.12 1.0 T 3 -156.6573217 -0.303517E-02 0.837E-02 0.03 1.0 T 4 -156.6577153 -0.393639E-03 0.789E-02 0.07 1.0 T 5 -156.6581176 -0.402313E-03 0.223E-02 0.06 1.0 T 6 -156.6581322 -0.146167E-04 0.786E-03 0.06 1.3 T 7 -156.6581386 -0.642036E-05 0.208E-03 0.05 5.1 T 8 -156.6581388 -0.208038E-06 0.121E-03 0.05 8.7 T 9 -156.6581389 -0.497600E-07 0.657E-04 0.05 16.1 T 10 -156.6581389 -0.157000E-07 0.295E-04 0.05 35.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8017186 Eh change -0.1961148E-03 Eh gradient norm : 0.0053833 Eh/α predicted -0.1715750E-03 ( -12.51%) displ. norm : 0.5693582 α lambda -0.2956656E-03 maximum displ.: 0.4163946 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -156.6606063 -0.156661E+03 0.807E-02 0.05 0.0 T 2 -156.6588965 0.170977E-02 0.130E-01 0.09 1.0 T 3 -156.6584811 0.415354E-03 0.124E-01 0.02 1.0 T 4 -156.6601155 -0.163441E-02 0.820E-02 0.08 1.0 T 5 -156.6606765 -0.560948E-03 0.315E-02 0.06 1.0 T 6 -156.6606881 -0.116285E-04 0.986E-03 0.06 1.1 T 7 -156.6606973 -0.916247E-05 0.337E-03 0.06 3.1 T 8 -156.6606980 -0.735156E-06 0.160E-03 0.05 6.6 T 9 -156.6606982 -0.205305E-06 0.760E-04 0.05 13.9 T 10 -156.6606982 -0.116755E-07 0.517E-04 0.05 20.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8019461 Eh change -0.2275162E-03 Eh gradient norm : 0.0046013 Eh/α predicted -0.1957591E-03 ( -13.96%) displ. norm : 0.7076326 α lambda -0.2551205E-03 maximum displ.: 0.5203518 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -156.6581154 -0.156658E+03 0.101E-01 0.04 0.0 T 2 -156.6522438 0.587153E-02 0.217E-01 0.15 1.0 T 3 -156.6581060 -0.586211E-02 0.693E-02 0.04 1.0 T 4 -156.6578614 0.244558E-03 0.927E-02 0.07 1.0 T 5 -156.6584736 -0.612197E-03 0.252E-02 0.05 1.0 T 6 -156.6584842 -0.105609E-04 0.662E-03 0.05 1.6 T 7 -156.6584841 0.712039E-07 0.261E-03 0.05 4.0 T 8 -156.6584845 -0.432920E-06 0.131E-03 0.05 8.0 T 9 -156.6584846 -0.376323E-07 0.792E-04 0.05 13.3 T 10 -156.6584846 -0.609857E-07 0.379E-04 0.05 27.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8021617 Eh change -0.2155723E-03 Eh gradient norm : 0.0053943 Eh/α predicted -0.1914370E-03 ( -11.20%) displ. norm : 0.6313851 α lambda -0.3094723E-03 maximum displ.: 0.4803205 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -156.6602670 -0.156660E+03 0.839E-02 0.05 0.0 T 2 -156.6580668 0.220023E-02 0.142E-01 0.10 1.0 T 3 -156.6582056 -0.138811E-03 0.125E-01 0.02 1.0 T 4 -156.6598502 -0.164456E-02 0.852E-02 0.07 1.0 T 5 -156.6603451 -0.494974E-03 0.303E-02 0.06 1.0 T 6 -156.6603626 -0.174356E-04 0.123E-02 0.06 1.0 T 7 -156.6603775 -0.148815E-04 0.408E-03 0.06 2.6 T 8 -156.6603789 -0.149533E-05 0.190E-03 0.05 5.5 T 9 -156.6603793 -0.303646E-06 0.900E-04 0.05 11.7 T 10 -156.6603793 -0.456180E-07 0.589E-04 0.05 17.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8023999 Eh change -0.2381917E-03 Eh gradient norm : 0.0049565 Eh/α predicted -0.2164231E-03 ( -9.14%) displ. norm : 0.6822142 α lambda -0.2944664E-03 maximum displ.: 0.5179597 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -156.6559350 -0.156656E+03 0.119E-01 0.03 0.0 T 2 -156.6454268 0.105082E-01 0.293E-01 0.24 1.0 T 3 -156.6565588 -0.111320E-01 0.777E-02 0.07 1.0 T 4 -156.6560735 0.485375E-03 0.899E-02 0.03 1.0 T 5 -156.6563342 -0.260789E-03 0.711E-02 0.03 1.0 T 6 -156.6571106 -0.776327E-03 0.817E-03 0.05 1.3 T 7 -156.6571154 -0.482750E-05 0.457E-03 0.05 2.3 T 8 -156.6571165 -0.108654E-05 0.224E-03 0.05 4.7 T 9 -156.6571165 -0.339184E-07 0.792E-04 0.05 13.3 T 10 -156.6571165 0.203234E-07 0.754E-04 0.05 14.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8026135 Eh change -0.2136690E-03 Eh gradient norm : 0.0062561 Eh/α predicted -0.2157587E-03 ( 0.98%) displ. norm : 0.4586768 α lambda -0.2952467E-03 maximum displ.: 0.3488786 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -156.6600277 -0.156660E+03 0.712E-02 0.04 0.0 T 2 -156.6561415 0.388625E-02 0.173E-01 0.12 1.0 T 3 -156.6592653 -0.312387E-02 0.854E-02 0.03 1.0 T 4 -156.6600245 -0.759176E-03 0.510E-02 0.06 1.0 T 5 -156.6601740 -0.149486E-03 0.248E-02 0.05 1.0 T 6 -156.6601932 -0.191719E-04 0.521E-03 0.05 2.0 T 7 -156.6601951 -0.197512E-05 0.292E-03 0.05 3.6 T 8 -156.6601956 -0.510497E-06 0.108E-03 0.05 9.7 T 9 -156.6601957 -0.461137E-07 0.681E-04 0.05 15.5 T 10 -156.6601957 -0.261502E-07 0.402E-04 0.05 26.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.8028086 Eh change -0.1950288E-03 Eh gradient norm : 0.0062877 Eh/α predicted -0.1786823E-03 ( -8.38%) displ. norm : 0.6796944 α lambda -0.2711467E-03 maximum displ.: 0.5342478 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -156.6556930 -0.156656E+03 0.950E-02 0.04 0.0 T 2 -156.6484830 0.721001E-02 0.236E-01 0.16 1.0 T 3 -156.6559854 -0.750235E-02 0.522E-02 0.04 1.0 T 4 -156.6557915 0.193895E-03 0.801E-02 0.06 1.0 T 5 -156.6560498 -0.258344E-03 0.246E-02 0.04 1.0 T 6 -156.6561103 -0.605088E-04 0.531E-03 0.05 2.0 T 7 -156.6561111 -0.758006E-06 0.340E-03 0.05 3.1 T 8 -156.6561118 -0.693919E-06 0.187E-03 0.05 5.6 T 9 -156.6561121 -0.358678E-06 0.814E-04 0.05 13.0 T 10 -156.6561122 -0.157810E-07 0.432E-04 0.05 24.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8029712 Eh change -0.1626684E-03 Eh gradient norm : 0.0078716 Eh/α predicted -0.1982100E-03 ( 21.85%) displ. norm : 0.3452457 α lambda -0.2406035E-03 maximum displ.: 0.2696997 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -156.6588606 -0.156659E+03 0.510E-02 0.05 0.0 T 2 -156.6587596 0.101023E-03 0.771E-02 0.05 1.0 T 3 -156.6588852 -0.125540E-03 0.295E-02 0.05 1.0 T 4 -156.6582009 0.684290E-03 0.699E-02 0.07 1.0 T 5 -156.6586590 -0.458133E-03 0.427E-02 0.04 1.0 T 6 -156.6589089 -0.249922E-03 0.589E-03 0.05 1.8 T 7 -156.6589103 -0.133098E-05 0.307E-03 0.05 3.4 T 8 -156.6589107 -0.430016E-06 0.930E-04 0.05 11.3 T 9 -156.6589107 -0.218933E-07 0.667E-04 0.05 15.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8031228 Eh change -0.1516048E-03 Eh gradient norm : 0.0068863 Eh/α predicted -0.1346449E-03 ( -11.19%) displ. norm : 0.4509452 α lambda -0.2483579E-03 maximum displ.: 0.3630572 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -156.6596886 -0.156660E+03 0.612E-02 0.05 0.0 T 2 -156.6595247 0.163948E-03 0.776E-02 0.06 1.0 T 3 -156.6592674 0.257268E-03 0.650E-02 0.03 1.0 T 4 -156.6582252 0.104218E-02 0.105E-01 0.08 1.0 T 5 -156.6596844 -0.145911E-02 0.232E-02 0.04 1.0 T 6 -156.6597292 -0.448902E-04 0.469E-03 0.05 2.2 T 7 -156.6597296 -0.336711E-06 0.323E-03 0.05 3.3 T 8 -156.6597301 -0.555392E-06 0.987E-04 0.05 10.7 T 9 -156.6597302 -0.299935E-07 0.676E-04 0.05 15.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8032759 Eh change -0.1530868E-03 Eh gradient norm : 0.0052570 Eh/α predicted -0.1494354E-03 ( -2.39%) displ. norm : 0.5478039 α lambda -0.1945775E-03 maximum displ.: 0.4460188 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -156.6574182 -0.156657E+03 0.700E-02 0.04 0.0 T 2 -156.6529299 0.448833E-02 0.181E-01 0.12 1.0 T 3 -156.6573151 -0.438518E-02 0.545E-02 0.04 1.0 T 4 -156.6574689 -0.153793E-03 0.525E-02 0.05 1.0 T 5 -156.6575828 -0.113924E-03 0.133E-02 0.05 1.0 T 6 -156.6575856 -0.279782E-05 0.337E-03 0.05 3.1 T 7 -156.6575863 -0.718411E-06 0.139E-03 0.05 7.6 T 8 -156.6575863 0.832489E-08 0.117E-03 0.05 9.0 T 9 -156.6575864 -0.498137E-07 0.470E-04 0.05 22.4 T 10 -156.6575864 -0.109860E-07 0.303E-04 0.05 34.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8034198 Eh change -0.1438851E-03 Eh gradient norm : 0.0058074 Eh/α predicted -0.1264846E-03 ( -12.09%) displ. norm : 0.4839131 α lambda -0.2548794E-03 maximum displ.: 0.3974033 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -156.6597093 -0.156660E+03 0.652E-02 0.06 0.0 T 2 -156.6529913 0.671801E-02 0.220E-01 0.01 1.0 T 3 -156.6592469 -0.625559E-02 0.710E-02 0.07 1.0 T 4 -156.6597521 -0.505218E-03 0.411E-02 0.04 1.0 T 5 -156.6598126 -0.604795E-04 0.239E-02 0.04 1.0 T 6 -156.6598307 -0.180987E-04 0.779E-03 0.05 1.4 T 7 -156.6598345 -0.382724E-05 0.267E-03 0.05 3.9 T 8 -156.6598347 -0.233771E-06 0.115E-03 0.05 9.1 T 9 -156.6598347 0.208032E-07 0.776E-04 0.05 13.6 T 10 -156.6598348 -0.267331E-07 0.411E-04 0.05 25.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8035721 Eh change -0.1523252E-03 Eh gradient norm : 0.0066350 Eh/α predicted -0.1572852E-03 ( 3.26%) displ. norm : 0.6213896 α lambda -0.2164650E-03 maximum displ.: 0.5105861 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -156.6564265 -0.156656E+03 0.769E-02 0.04 0.0 T 2 -156.6522109 0.421559E-02 0.181E-01 0.11 1.0 T 3 -156.6559419 -0.373101E-02 0.760E-02 0.03 1.0 T 4 -156.6562632 -0.321298E-03 0.690E-02 0.06 1.0 T 5 -156.6565884 -0.325207E-03 0.258E-02 0.05 1.0 T 6 -156.6565936 -0.514451E-05 0.600E-03 0.05 1.8 T 7 -156.6565954 -0.180249E-05 0.260E-03 0.05 4.1 T 8 -156.6565956 -0.251729E-06 0.126E-03 0.05 8.4 T 9 -156.6565957 -0.652083E-07 0.673E-04 0.05 15.7 T 10 -156.6565957 -0.249440E-07 0.400E-04 0.05 26.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8037246 Eh change -0.1524390E-03 Eh gradient norm : 0.0069610 Eh/α predicted -0.1500309E-03 ( -1.58%) displ. norm : 0.4266341 α lambda -0.2749562E-03 maximum displ.: 0.3347560 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -156.6625239 -0.156663E+03 0.589E-02 0.05 0.0 T 2 -156.6623185 0.205415E-03 0.903E-02 0.04 1.0 T 3 -156.6621629 0.155600E-03 0.561E-02 0.06 1.0 T 4 -156.6612327 0.930208E-03 0.972E-02 0.02 1.0 T 5 -156.6625440 -0.131133E-02 0.265E-02 0.05 1.0 T 6 -156.6625680 -0.240112E-04 0.662E-03 0.05 1.6 T 7 -156.6625708 -0.276112E-05 0.389E-03 0.05 2.7 T 8 -156.6625719 -0.108696E-05 0.135E-03 0.05 7.8 T 9 -156.6625719 -0.445114E-07 0.893E-04 0.05 11.8 T 10 -156.6625720 -0.569275E-07 0.431E-04 0.05 24.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8038554 Eh change -0.1307998E-03 Eh gradient norm : 0.0083410 Eh/α predicted -0.1625044E-03 ( 24.24%) displ. norm : 0.5467340 α lambda -0.2795043E-03 maximum displ.: 0.4511391 α in ANC's #2, #3, #1, ... * RMSD in coord.: 1.1707131 α energy gain -0.4570842E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0019279554117773E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010128 0.010230 0.010275 0.010393 0.010670 0.010754 0.010935 0.011145 0.011283 0.011395 0.011484 Highest eigenvalues 2.110260 2.123364 2.133284 2.162207 2.172801 2.174107 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -156.6594478 -0.156659E+03 0.823E-02 0.03 0.0 T 2 -156.6509351 0.851276E-02 0.252E-01 0.17 1.0 T 3 -156.6599266 -0.899155E-02 0.372E-02 0.05 1.0 T 4 -156.6598040 0.122673E-03 0.465E-02 0.05 1.0 T 5 -156.6598789 -0.749883E-04 0.258E-02 0.04 1.0 T 6 -156.6599542 -0.752802E-04 0.815E-03 0.04 1.3 T 7 -156.6599627 -0.847558E-05 0.337E-03 0.05 3.1 T 8 -156.6599637 -0.962563E-06 0.141E-03 0.05 7.5 T 9 -156.6599637 -0.644040E-07 0.719E-04 0.05 14.7 T 10 -156.6599638 -0.357583E-07 0.407E-04 0.05 25.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8040344 Eh change -0.1789970E-03 Eh gradient norm : 0.0062617 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0616650 α lambda -0.1347901E-03 maximum displ.: 0.0214334 α in ANC's #38, #37, #2, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -156.6616540 -0.156662E+03 0.302E-02 0.04 0.0 T 2 -156.6615825 0.714401E-04 0.406E-02 0.05 1.0 T 3 -156.6613314 0.251143E-03 0.493E-02 0.03 1.0 T 4 -156.6616582 -0.326852E-03 0.125E-02 0.05 1.0 T 5 -156.6616379 0.203250E-04 0.178E-02 0.04 1.0 T 6 -156.6616618 -0.238776E-04 0.301E-03 0.05 3.5 T 7 -156.6616622 -0.410657E-06 0.166E-03 0.05 6.3 T 8 -156.6616623 -0.146557E-06 0.860E-04 0.05 12.3 T 9 -156.6616624 -0.335117E-07 0.582E-04 0.05 18.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8041135 Eh change -0.7912130E-04 Eh gradient norm : 0.0028913 Eh/α predicted -0.6788360E-04 ( -14.20%) displ. norm : 0.0816519 α lambda -0.7878528E-04 maximum displ.: 0.0343043 α in ANC's #2, #9, #35, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -156.6629337 -0.156663E+03 0.224E-02 0.05 0.0 T 2 -156.6619331 0.100063E-02 0.837E-02 0.03 1.0 T 3 -156.6629419 -0.100887E-02 0.150E-02 0.05 1.0 T 4 -156.6629263 0.156555E-04 0.227E-02 0.04 1.0 T 5 -156.6629515 -0.252571E-04 0.725E-03 0.05 1.5 T 6 -156.6629543 -0.276903E-05 0.172E-03 0.05 6.1 T 7 -156.6629544 -0.115338E-06 0.104E-03 0.05 10.2 T 8 -156.6629545 -0.348515E-07 0.461E-04 0.05 22.9 T 9 -156.6629545 -0.230435E-08 0.314E-04 0.05 33.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8041631 Eh change -0.4962778E-04 Eh gradient norm : 0.0021362 Eh/α predicted -0.3966621E-04 ( -20.07%) displ. norm : 0.0939890 α lambda -0.4613906E-04 maximum displ.: 0.0454355 α in ANC's #2, #9, #22, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -156.6627570 -0.156663E+03 0.175E-02 0.05 0.0 T 2 -156.6627438 0.132454E-04 0.199E-02 0.05 1.0 T 3 -156.6627051 0.386628E-04 0.219E-02 0.04 1.0 T 4 -156.6626249 0.802407E-04 0.314E-02 0.05 1.0 T 5 -156.6627566 -0.131714E-03 0.702E-03 0.05 1.5 T 6 -156.6627594 -0.286013E-05 0.136E-03 0.05 7.8 T 7 -156.6627595 -0.328447E-07 0.614E-04 0.05 17.2 T 8 -156.6627595 -0.586010E-08 0.247E-04 0.05 42.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8042005 Eh change -0.3736308E-04 Eh gradient norm : 0.0026139 Eh/α predicted -0.2327771E-04 ( -37.70%) displ. norm : 0.1988627 α lambda -0.8119213E-04 maximum displ.: 0.0984035 α in ANC's #2, #9, #22, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -156.6616725 -0.156662E+03 0.322E-02 0.04 0.0 T 2 -156.6615771 0.953409E-04 0.353E-02 0.05 1.0 T 3 -156.6610283 0.548845E-03 0.673E-02 0.03 1.0 T 4 -156.6615361 -0.507864E-03 0.416E-02 0.05 1.0 T 5 -156.6616742 -0.138102E-03 0.952E-03 0.05 1.1 T 6 -156.6616785 -0.425458E-05 0.194E-03 0.05 5.4 T 7 -156.6616786 -0.159372E-06 0.125E-03 0.05 8.4 T 8 -156.6616787 -0.571648E-07 0.455E-04 0.05 23.1 T 9 -156.6616787 -0.685924E-08 0.260E-04 0.05 40.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8042589 Eh change -0.5837254E-04 Eh gradient norm : 0.0030419 Eh/α predicted -0.4227951E-04 ( -27.57%) displ. norm : 0.1775507 α lambda -0.5417645E-04 maximum displ.: 0.0948228 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -156.6611537 -0.156661E+03 0.257E-02 0.05 0.0 T 2 -156.6611398 0.138932E-04 0.203E-02 0.05 1.0 T 3 -156.6607976 0.342193E-03 0.509E-02 0.03 1.0 T 4 -156.6610506 -0.252941E-03 0.304E-02 0.05 1.0 T 5 -156.6611533 -0.102728E-03 0.969E-03 0.04 1.1 T 6 -156.6611551 -0.177241E-05 0.925E-04 0.05 11.4 T 7 -156.6611551 -0.280113E-08 0.857E-04 0.05 12.3 T 8 -156.6611551 -0.181296E-07 0.340E-04 0.05 31.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8042989 Eh change -0.4003132E-04 Eh gradient norm : 0.0028013 Eh/α predicted -0.2794477E-04 ( -30.19%) displ. norm : 0.1520840 α lambda -0.4493881E-04 maximum displ.: 0.0879793 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -156.6613691 -0.156661E+03 0.209E-02 0.05 0.0 T 2 -156.6612984 0.707176E-04 0.297E-02 0.04 1.0 T 3 -156.6611796 0.118814E-03 0.355E-02 0.06 1.0 T 4 -156.6613129 -0.133301E-03 0.226E-02 0.04 1.0 T 5 -156.6613709 -0.579990E-04 0.556E-03 0.05 1.9 T 6 -156.6613716 -0.742123E-06 0.136E-03 0.05 7.7 T 7 -156.6613717 -0.449840E-07 0.879E-04 0.05 12.0 T 8 -156.6613717 -0.195243E-07 0.308E-04 0.05 34.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8043341 Eh change -0.3525808E-04 Eh gradient norm : 0.0018302 Eh/α predicted -0.2298962E-04 ( -34.80%) displ. norm : 0.2278054 α lambda -0.4201240E-04 maximum displ.: 0.1399992 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -156.6622519 -0.156662E+03 0.306E-02 0.05 0.0 T 2 -156.6619301 0.321803E-03 0.582E-02 0.03 1.0 T 3 -156.6619226 0.749902E-05 0.477E-02 0.06 1.0 T 4 -156.6621423 -0.219732E-03 0.324E-02 0.04 1.0 T 5 -156.6622609 -0.118549E-03 0.120E-02 0.05 1.0 T 6 -156.6622630 -0.206213E-05 0.256E-03 0.05 4.1 T 7 -156.6622631 -0.115314E-06 0.132E-03 0.05 8.0 T 8 -156.6622631 -0.162095E-07 0.536E-04 0.05 19.7 T 9 -156.6622631 0.362334E-08 0.457E-04 0.05 23.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8043774 Eh change -0.4324472E-04 Eh gradient norm : 0.0021390 Eh/α predicted -0.2149701E-04 ( -50.29%) displ. norm : 0.1104997 α lambda -0.2741781E-04 maximum displ.: 0.0708000 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -156.6624118 -0.156662E+03 0.144E-02 0.05 0.0 T 2 -156.6623996 0.122042E-04 0.181E-02 0.04 1.0 T 3 -156.6623581 0.414844E-04 0.191E-02 0.05 1.0 T 4 -156.6623497 0.836937E-05 0.217E-02 0.04 1.0 T 5 -156.6624124 -0.626724E-04 0.382E-03 0.05 2.8 T 6 -156.6624127 -0.326628E-06 0.122E-03 0.05 8.6 T 7 -156.6624128 -0.644937E-07 0.513E-04 0.05 20.5 T 8 -156.6624128 -0.804411E-08 0.234E-04 0.05 45.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8044025 Eh change -0.2511519E-04 Eh gradient norm : 0.0021152 Eh/α predicted -0.1387740E-04 ( -44.74%) displ. norm : 0.1890280 α lambda -0.5778400E-04 maximum displ.: 0.1181143 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -156.6629697 -0.156663E+03 0.271E-02 0.05 0.0 T 2 -156.6628929 0.768610E-04 0.338E-02 0.05 1.0 T 3 -156.6625813 0.311597E-03 0.523E-02 0.03 1.0 T 4 -156.6629317 -0.350402E-03 0.226E-02 0.05 1.0 T 5 -156.6629728 -0.411358E-04 0.608E-03 0.05 1.7 T 6 -156.6629735 -0.651399E-06 0.237E-03 0.05 4.5 T 7 -156.6629737 -0.204257E-06 0.639E-04 0.05 16.5 T 8 -156.6629737 -0.536954E-08 0.497E-04 0.05 21.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8044519 Eh change -0.4935128E-04 Eh gradient norm : 0.0020513 Eh/α predicted -0.2992457E-04 ( -39.36%) displ. norm : 0.2922812 α lambda -0.7334436E-04 maximum displ.: 0.1837963 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -156.6626883 -0.156663E+03 0.413E-02 0.04 0.0 T 2 -156.6618139 0.874405E-03 0.834E-02 0.07 1.0 T 3 -156.6619834 -0.169469E-03 0.719E-02 0.03 1.0 T 4 -156.6626838 -0.700436E-03 0.287E-02 0.05 1.0 T 5 -156.6627107 -0.269104E-04 0.457E-03 0.05 2.3 T 6 -156.6627123 -0.156981E-05 0.229E-03 0.05 4.6 T 7 -156.6627125 -0.154500E-06 0.117E-03 0.05 9.0 T 8 -156.6627125 -0.403645E-07 0.588E-04 0.05 17.9 T 9 -156.6627125 -0.127600E-07 0.282E-04 0.05 37.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8045123 Eh change -0.6044055E-04 Eh gradient norm : 0.0018423 Eh/α predicted -0.3981536E-04 ( -34.12%) displ. norm : 0.4372582 α lambda -0.6076169E-04 maximum displ.: 0.2776845 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -156.6619115 -0.156662E+03 0.616E-02 0.04 0.0 T 2 -156.6582065 0.370505E-02 0.164E-01 0.10 1.0 T 3 -156.6615139 -0.330744E-02 0.658E-02 0.03 1.0 T 4 -156.6619385 -0.424548E-03 0.457E-02 0.05 1.0 T 5 -156.6620297 -0.912642E-04 0.814E-03 0.05 1.3 T 6 -156.6620326 -0.284358E-05 0.341E-03 0.05 3.1 T 7 -156.6620334 -0.856562E-06 0.122E-03 0.04 8.7 T 8 -156.6620334 0.327354E-07 0.119E-03 0.04 8.8 T 9 -156.6620335 -0.957497E-07 0.545E-04 0.04 19.3 T 10 -156.6620335 -0.170186E-07 0.298E-04 0.04 35.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.8045860 Eh change -0.7372628E-04 Eh gradient norm : 0.0023366 Eh/α predicted -0.3296460E-04 ( -55.29%) displ. norm : 0.2417443 α lambda -0.5517578E-04 maximum displ.: 0.1551375 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -156.6620486 -0.156662E+03 0.332E-02 0.04 0.0 T 2 -156.6602252 0.182338E-02 0.111E-01 0.08 1.0 T 3 -156.6620206 -0.179534E-02 0.274E-02 0.04 1.0 T 4 -156.6620815 -0.608952E-04 0.221E-02 0.04 1.0 T 5 -156.6620958 -0.142966E-04 0.588E-03 0.04 1.8 T 6 -156.6620964 -0.643601E-06 0.113E-03 0.04 9.3 T 7 -156.6620964 0.326360E-07 0.105E-03 0.04 10.1 T 8 -156.6620965 -0.924835E-07 0.442E-04 0.04 23.8 T 9 -156.6620965 -0.117190E-07 0.300E-04 0.04 35.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8046383 Eh change -0.5225481E-04 Eh gradient norm : 0.0024209 Eh/α predicted -0.2920237E-04 ( -44.12%) displ. norm : 0.3707873 α lambda -0.1022109E-03 maximum displ.: 0.2361319 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -156.6620205 -0.156662E+03 0.537E-02 0.03 0.0 T 2 -156.6573318 0.468873E-02 0.179E-01 0.11 1.0 T 3 -156.6621046 -0.477279E-02 0.328E-02 0.04 1.0 T 4 -156.6620858 0.187221E-04 0.375E-02 0.04 1.0 T 5 -156.6621768 -0.909495E-04 0.101E-02 0.04 1.0 T 6 -156.6621794 -0.262831E-05 0.203E-03 0.04 5.2 T 7 -156.6621792 0.185991E-06 0.227E-03 0.04 4.6 T 8 -156.6621797 -0.466552E-06 0.785E-04 0.04 13.4 T 9 -156.6621797 -0.450378E-07 0.447E-04 0.04 23.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8047322 Eh change -0.9395907E-04 Eh gradient norm : 0.0025230 Eh/α predicted -0.5813247E-04 ( -38.13%) displ. norm : 0.5464696 α lambda -0.1465538E-03 maximum displ.: 0.3464082 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -156.6611169 -0.156661E+03 0.811E-02 0.03 0.0 T 2 -156.6525121 0.860480E-02 0.246E-01 0.15 1.0 T 3 -156.6614665 -0.895438E-02 0.405E-02 0.04 1.0 T 4 -156.6611454 0.321053E-03 0.605E-02 0.03 1.0 T 5 -156.6615009 -0.355445E-03 0.163E-02 0.04 1.0 T 6 -156.6615226 -0.217425E-04 0.441E-03 0.04 2.4 T 7 -156.6615238 -0.118556E-05 0.345E-03 0.04 3.1 T 8 -156.6615244 -0.577910E-06 0.158E-03 0.04 6.7 T 9 -156.6615246 -0.221601E-06 0.659E-04 0.04 16.0 T 10 -156.6615246 0.127413E-07 0.483E-04 0.04 21.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8048589 Eh change -0.1266845E-03 Eh gradient norm : 0.0031805 Eh/α predicted -0.9516376E-04 ( -24.88%) displ. norm : 0.6001519 α lambda -0.1433362E-03 maximum displ.: 0.3810418 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -156.6601156 -0.156660E+03 0.887E-02 0.02 0.0 T 2 -156.6502336 0.988196E-02 0.265E-01 0.16 1.0 T 3 -156.6605463 -0.103127E-01 0.442E-02 0.04 1.0 T 4 -156.6601939 0.352377E-03 0.677E-02 0.03 1.0 T 5 -156.6605597 -0.365841E-03 0.219E-02 0.03 1.0 T 6 -156.6606059 -0.461599E-04 0.677E-03 0.04 1.6 T 7 -156.6606097 -0.382538E-05 0.443E-03 0.04 2.4 T 8 -156.6606111 -0.133651E-05 0.199E-03 0.04 5.3 T 9 -156.6606115 -0.404614E-06 0.731E-04 0.04 14.4 T 10 -156.6606115 0.758664E-08 0.524E-04 0.04 20.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8049770 Eh change -0.1180970E-03 Eh gradient norm : 0.0037163 Eh/α predicted -0.9748473E-04 ( -17.45%) displ. norm : 0.5954834 α lambda -0.1346018E-03 maximum displ.: 0.3793698 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -156.6602974 -0.156660E+03 0.826E-02 0.02 0.0 T 2 -156.6520483 0.824915E-02 0.240E-01 0.13 1.0 T 3 -156.6603654 -0.831712E-02 0.578E-02 0.03 1.0 T 4 -156.6604714 -0.105997E-03 0.550E-02 0.04 1.0 T 5 -156.6605582 -0.868719E-04 0.249E-02 0.04 1.0 T 6 -156.6606139 -0.556811E-04 0.704E-03 0.04 1.5 T 7 -156.6606197 -0.572839E-05 0.290E-03 0.04 3.6 T 8 -156.6606197 -0.877759E-07 0.142E-03 0.04 7.4 T 9 -156.6606199 -0.189110E-06 0.732E-04 0.04 14.4 T 10 -156.6606199 0.960475E-08 0.526E-04 0.04 20.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8050877 Eh change -0.1107142E-03 Eh gradient norm : 0.0033386 Eh/α predicted -0.9116963E-04 ( -17.65%) displ. norm : 0.5733214 α lambda -0.1301081E-03 maximum displ.: 0.3659140 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -156.6608521 -0.156661E+03 0.749E-02 0.03 0.0 T 2 -156.6553001 0.555195E-02 0.197E-01 0.11 1.0 T 3 -156.6603175 -0.501734E-02 0.784E-02 0.02 1.0 T 4 -156.6609195 -0.602042E-03 0.515E-02 0.04 1.0 T 5 -156.6609815 -0.619611E-04 0.198E-02 0.04 1.0 T 6 -156.6610142 -0.327279E-04 0.626E-03 0.04 1.7 T 7 -156.6610172 -0.302501E-05 0.345E-03 0.04 3.1 T 8 -156.6610182 -0.103062E-05 0.110E-03 0.04 9.6 T 9 -156.6610183 -0.617818E-07 0.744E-04 0.04 14.2 T 10 -156.6610183 -0.155334E-07 0.480E-04 0.04 22.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8051949 Eh change -0.1071503E-03 Eh gradient norm : 0.0026881 Eh/α predicted -0.8643910E-04 ( -19.33%) displ. norm : 0.5961285 α lambda -0.1212367E-03 maximum displ.: 0.3795006 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -156.6612975 -0.156661E+03 0.761E-02 0.03 0.0 T 2 -156.6572567 0.404081E-02 0.172E-01 0.09 1.0 T 3 -156.6597844 -0.252775E-02 0.110E-01 0.01 1.0 T 4 -156.6612746 -0.149018E-02 0.517E-02 0.04 1.0 T 5 -156.6613980 -0.123359E-03 0.141E-02 0.04 1.0 T 6 -156.6614019 -0.394936E-05 0.542E-03 0.04 1.9 T 7 -156.6614032 -0.125952E-05 0.299E-03 0.04 3.5 T 8 -156.6614038 -0.598497E-06 0.153E-03 0.04 6.9 T 9 -156.6614038 -0.228101E-07 0.130E-03 0.04 8.1 T 10 -156.6614039 -0.121147E-06 0.640E-04 0.03 16.5 T 11 -156.6614040 -0.459018E-07 0.270E-04 0.04 39.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.8052940 Eh change -0.9909345E-04 Eh gradient norm : 0.0022324 Eh/α predicted -0.8216369E-04 ( -17.08%) displ. norm : 0.6039507 α lambda -0.1065531E-03 maximum displ.: 0.3838077 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -156.6607306 -0.156661E+03 0.739E-02 0.03 0.0 T 2 -156.6570406 0.369001E-02 0.163E-01 0.09 1.0 T 3 -156.6593928 -0.235218E-02 0.103E-01 0.01 1.0 T 4 -156.6607198 -0.132700E-02 0.510E-02 0.04 1.0 T 5 -156.6607891 -0.692420E-04 0.174E-02 0.04 1.0 T 6 -156.6608159 -0.268303E-04 0.763E-03 0.04 1.4 T 7 -156.6608214 -0.554442E-05 0.388E-03 0.03 2.7 T 8 -156.6608229 -0.144605E-05 0.142E-03 0.03 7.4 T 9 -156.6608230 -0.170434E-06 0.705E-04 0.03 15.0 T 10 -156.6608230 0.151543E-07 0.487E-04 0.03 21.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8053789 Eh change -0.8490528E-04 Eh gradient norm : 0.0031070 Eh/α predicted -0.7271274E-04 ( -14.36%) displ. norm : 0.5368583 α lambda -0.1122577E-03 maximum displ.: 0.3340098 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -156.6644174 -0.156664E+03 0.650E-02 0.04 0.0 T 2 -156.6637184 0.698926E-03 0.845E-02 0.02 1.0 T 3 -156.6619274 0.179105E-02 0.129E-01 0.07 1.0 T 4 -156.6641972 -0.226978E-02 0.546E-02 0.02 1.0 T 5 -156.6644041 -0.206886E-03 0.205E-02 0.03 1.0 T 6 -156.6644238 -0.197622E-04 0.974E-03 0.04 1.1 T 7 -156.6644352 -0.113927E-04 0.394E-03 0.03 2.7 T 8 -156.6644362 -0.945452E-06 0.152E-03 0.03 6.9 T 9 -156.6644363 -0.128906E-06 0.773E-04 0.03 13.6 T 10 -156.6644363 -0.762989E-08 0.340E-04 0.03 31.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8054352 Eh change -0.5629483E-04 Eh gradient norm : 0.0058900 Eh/α predicted -0.7231252E-04 ( 28.45%) displ. norm : 0.5920064 α lambda -0.1184620E-03 maximum displ.: 0.3752473 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -156.6593416 -0.156659E+03 0.897E-02 0.02 0.0 T 2 -156.6466687 0.126728E-01 0.300E-01 0.14 1.0 T 3 -156.6598480 -0.131793E-01 0.477E-02 0.04 1.0 T 4 -156.6592729 0.575144E-03 0.780E-02 0.03 1.0 T 5 -156.6598057 -0.532772E-03 0.356E-02 0.02 1.0 T 6 -156.6599446 -0.138944E-03 0.115E-02 0.03 1.0 T 7 -156.6599630 -0.184524E-04 0.437E-03 0.03 2.4 T 8 -156.6599634 -0.323275E-06 0.244E-03 0.03 4.3 T 9 -156.6599639 -0.508410E-06 0.102E-03 0.03 10.3 T 10 -156.6599639 -0.563275E-07 0.759E-04 0.03 13.9 T 11 -156.6599640 -0.502666E-07 0.231E-04 0.03 45.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.8055026 Eh change -0.6739406E-04 Eh gradient norm : 0.0042229 Eh/α predicted -0.7999384E-04 ( 18.70%) displ. norm : 0.2570658 α lambda -0.8006870E-04 maximum displ.: 0.1545844 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -156.6608823 -0.156661E+03 0.308E-02 0.03 0.0 T 2 -156.6601927 0.689573E-03 0.683E-02 0.05 1.0 T 3 -156.6604251 -0.232454E-03 0.581E-02 0.02 1.0 T 4 -156.6608714 -0.446221E-03 0.214E-02 0.03 1.0 T 5 -156.6608678 0.356757E-05 0.190E-02 0.03 1.0 T 6 -156.6608955 -0.276924E-04 0.600E-03 0.03 1.8 T 7 -156.6608985 -0.304823E-05 0.243E-03 0.03 4.3 T 8 -156.6608988 -0.244028E-06 0.810E-04 0.03 13.0 T 9 -156.6608988 -0.291588E-07 0.361E-04 0.03 29.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8055554 Eh change -0.5281558E-04 Eh gradient norm : 0.0052374 Eh/α predicted -0.4268088E-04 ( -19.19%) displ. norm : 0.3580231 α lambda -0.9969773E-04 maximum displ.: 0.2155264 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -156.6626070 -0.156663E+03 0.467E-02 0.02 0.0 T 2 -156.6585104 0.409661E-02 0.164E-01 0.08 1.0 T 3 -156.6623187 -0.380838E-02 0.557E-02 0.02 1.0 T 4 -156.6626138 -0.295111E-03 0.371E-02 0.03 1.0 T 5 -156.6626512 -0.373897E-04 0.251E-02 0.03 1.0 T 6 -156.6626929 -0.416113E-04 0.112E-02 0.03 1.0 T 7 -156.6627039 -0.110470E-04 0.234E-03 0.03 4.5 T 8 -156.6627040 -0.106449E-06 0.112E-03 0.03 9.4 T 9 -156.6627041 -0.802063E-07 0.542E-04 0.03 19.4 T 10 -156.6627041 -0.718214E-08 0.241E-04 0.03 43.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8056343 Eh change -0.7888483E-04 Eh gradient norm : 0.0032860 Eh/α predicted -0.5624275E-04 ( -28.70%) displ. norm : 0.5541256 α lambda -0.9856748E-04 maximum displ.: 0.3350085 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -156.6626705 -0.156663E+03 0.772E-02 0.01 0.0 T 2 -156.6515937 0.110769E-01 0.273E-01 0.11 1.0 T 3 -156.6628979 -0.113043E-01 0.464E-02 0.02 1.0 T 4 -156.6624734 0.424534E-03 0.715E-02 0.02 1.0 T 5 -156.6630227 -0.549338E-03 0.219E-02 0.03 1.0 T 6 -156.6630472 -0.244440E-04 0.891E-03 0.03 1.2 T 7 -156.6630546 -0.736393E-05 0.393E-03 0.03 2.7 T 8 -156.6630542 0.313329E-06 0.198E-03 0.03 5.3 T 9 -156.6630547 -0.417505E-06 0.831E-04 0.03 12.7 T 10 -156.6630547 -0.231357E-07 0.405E-04 0.03 26.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8057112 Eh change -0.7691565E-04 Eh gradient norm : 0.0019836 Eh/α predicted -0.6441818E-04 ( -16.25%) displ. norm : 0.9185329 α lambda -0.8125568E-04 maximum displ.: 0.5544022 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -156.6587205 -0.156659E+03 0.132E-01 0.00 0.0 T 2 -156.6413501 0.173704E-01 0.359E-01 0.11 1.0 T 3 -156.6594328 -0.180827E-01 0.840E-02 0.03 1.0 T 4 -156.6587723 0.660476E-03 0.107E-01 0.02 1.0 T 5 -156.6591564 -0.384128E-03 0.781E-02 0.00 1.0 T 6 -156.6600215 -0.865134E-03 0.146E-02 0.02 1.0 T 7 -156.6600392 -0.176766E-04 0.757E-03 0.02 1.4 T 8 -156.6600423 -0.307016E-05 0.432E-03 0.02 2.4 T 9 -156.6600433 -0.954833E-06 0.140E-03 0.02 7.5 T 10 -156.6600433 -0.820506E-07 0.785E-04 0.02 13.4 T 11 -156.6600433 0.591721E-07 0.795E-04 0.02 13.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.8057828 Eh change -0.7161625E-04 Eh gradient norm : 0.0056544 Eh/α predicted -0.5586482E-04 ( -21.99%) displ. norm : 0.3831075 α lambda -0.1060080E-03 maximum displ.: 0.2427080 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -156.6626096 -0.156663E+03 0.517E-02 0.01 0.0 T 2 -156.6572258 0.538379E-02 0.187E-01 0.07 1.0 T 3 -156.6622815 -0.505570E-02 0.600E-02 0.01 1.0 T 4 -156.6626532 -0.371642E-03 0.331E-02 0.02 1.0 T 5 -156.6624186 0.234554E-03 0.484E-02 0.02 1.0 T 6 -156.6627163 -0.297724E-03 0.513E-03 0.02 2.1 T 7 -156.6627187 -0.235182E-05 0.221E-03 0.02 4.8 T 8 -156.6627189 -0.157145E-06 0.905E-04 0.02 11.6 T 9 -156.6627189 -0.240557E-07 0.424E-04 0.02 24.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8058529 Eh change -0.7009274E-04 Eh gradient norm : 0.0034562 Eh/α predicted -0.6078506E-04 ( -13.28%) displ. norm : 0.5238864 α lambda -0.8537429E-04 maximum displ.: 0.3255135 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -156.6620682 -0.156662E+03 0.680E-02 0.01 0.0 T 2 -156.6553538 0.671448E-02 0.214E-01 0.08 1.0 T 3 -156.6613291 -0.597534E-02 0.846E-02 0.00 1.0 T 4 -156.6621595 -0.830361E-03 0.391E-02 0.02 1.0 T 5 -156.6621466 0.128458E-04 0.257E-02 0.02 1.0 T 6 -156.6621678 -0.211707E-04 0.181E-02 0.02 1.0 T 7 -156.6622083 -0.405534E-04 0.502E-03 0.02 2.1 T 8 -156.6622097 -0.135599E-05 0.184E-03 0.02 5.7 T 9 -156.6622098 -0.131877E-06 0.802E-04 0.02 13.1 T 10 -156.6622099 -0.252936E-07 0.437E-04 0.02 24.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8059158 Eh change -0.6289605E-04 Eh gradient norm : 0.0028964 Eh/α predicted -0.5440783E-04 ( -13.50%) displ. norm : 0.5325763 α lambda -0.8801276E-04 maximum displ.: 0.3392675 α in ANC's #1, #2, #3, ... * RMSD in coord.: 1.0822881 α energy gain -0.2060418E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0010884776773208E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010127 0.010216 0.010297 0.010390 0.010631 0.010745 0.010899 0.011122 0.011187 0.011345 0.011365 Highest eigenvalues 2.107946 2.131104 2.136068 2.164029 2.172905 2.172954 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -156.6627768 -0.156663E+03 0.757E-02 0.01 0.0 T 2 -156.6523167 0.104601E-01 0.269E-01 0.08 1.0 T 3 -156.6621470 -0.983028E-02 0.871E-02 0.00 1.0 T 4 -156.6629457 -0.798767E-03 0.407E-02 0.02 1.0 T 5 -156.6629712 -0.254102E-04 0.284E-02 0.01 1.0 T 6 -156.6629533 0.178643E-04 0.253E-02 0.02 1.0 T 7 -156.6630325 -0.792282E-04 0.753E-03 0.02 1.4 T 8 -156.6630372 -0.469284E-05 0.232E-03 0.02 4.5 T 9 -156.6630373 -0.118394E-06 0.102E-03 0.02 10.3 T 10 -156.6630374 -0.269938E-07 0.571E-04 0.02 18.5 T 11 -156.6630374 -0.378529E-08 0.332E-04 0.02 31.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.8059799 Eh change -0.6406462E-04 Eh gradient norm : 0.0029039 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0271793 α lambda -0.2070815E-04 maximum displ.: 0.0124475 α in ANC's #1, #35, #4, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -156.6635300 -0.156664E+03 0.946E-03 0.02 0.0 T 2 -156.6634668 0.631409E-04 0.233E-02 0.01 1.0 T 3 -156.6634315 0.353191E-04 0.255E-02 0.02 1.0 T 4 -156.6635313 -0.997526E-04 0.452E-03 0.02 2.3 T 5 -156.6635286 0.268834E-05 0.608E-03 0.02 1.7 T 6 -156.6635285 0.767567E-07 0.560E-03 0.02 1.9 T 7 -156.6635319 -0.335257E-05 0.939E-04 0.02 11.2 T 8 -156.6635319 -0.652098E-07 0.397E-04 0.02 26.6 T 9 -156.6635319 -0.303146E-08 0.135E-04 0.02 77.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8059955 Eh change -0.1561034E-04 Eh gradient norm : 0.0012381 Eh/α predicted -0.1079459E-04 ( -30.85%) displ. norm : 0.0832138 α lambda -0.2079900E-04 maximum displ.: 0.0414277 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -156.6642172 -0.156664E+03 0.179E-02 0.01 0.0 T 2 -156.6639814 0.235798E-03 0.436E-02 0.02 1.0 T 3 -156.6639075 0.739391E-04 0.460E-02 0.00 1.0 T 4 -156.6642240 -0.316506E-03 0.955E-03 0.02 1.1 T 5 -156.6642146 0.938322E-05 0.125E-02 0.01 1.0 T 6 -156.6642122 0.244277E-05 0.108E-02 0.01 1.0 T 7 -156.6642259 -0.137517E-04 0.211E-03 0.01 5.0 T 8 -156.6642264 -0.447104E-06 0.742E-04 0.02 14.2 T 9 -156.6642264 -0.123272E-07 0.309E-04 0.02 34.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8060118 Eh change -0.1630768E-04 Eh gradient norm : 0.0022429 Eh/α predicted -0.1043223E-04 ( -36.03%) displ. norm : 0.0448344 α lambda -0.1180371E-04 maximum displ.: 0.0230687 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -156.6641012 -0.156664E+03 0.821E-03 0.01 0.0 T 2 -156.6640918 0.937583E-05 0.120E-02 0.02 1.0 T 3 -156.6640746 0.172301E-04 0.137E-02 0.01 1.0 T 4 -156.6640835 -0.895449E-05 0.115E-02 0.02 1.0 T 5 -156.6640895 -0.591067E-05 0.998E-03 0.01 1.1 T 6 -156.6641017 -0.122003E-04 0.334E-03 0.02 3.2 T 7 -156.6641021 -0.397618E-06 0.550E-04 0.02 19.2 T 8 -156.6641021 -0.120804E-07 0.299E-04 0.02 35.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8060221 Eh change -0.1035445E-04 Eh gradient norm : 0.0019637 Eh/α predicted -0.5914187E-05 ( -42.88%) displ. norm : 0.2254505 α lambda -0.3587632E-04 maximum displ.: 0.1140473 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -156.6631004 -0.156663E+03 0.382E-02 0.01 0.0 T 2 -156.6605972 0.250329E-02 0.129E-01 0.04 1.0 T 3 -156.6626741 -0.207698E-02 0.588E-02 0.00 1.0 T 4 -156.6629288 -0.254627E-03 0.448E-02 0.02 1.0 T 5 -156.6629876 -0.588582E-04 0.383E-02 0.01 1.0 T 6 -156.6631474 -0.159788E-03 0.115E-02 0.01 1.0 T 7 -156.6631517 -0.424398E-05 0.278E-03 0.01 3.8 T 8 -156.6631520 -0.351270E-06 0.135E-03 0.01 7.8 T 9 -156.6631521 -0.483120E-07 0.485E-04 0.01 21.7 T 10 -156.6631521 0.426780E-09 0.320E-04 0.01 32.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8060558 Eh change -0.3367244E-04 Eh gradient norm : 0.0022342 Eh/α predicted -0.1834352E-04 ( -45.52%) displ. norm : 0.1061441 α lambda -0.1913592E-04 maximum displ.: 0.0561002 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -156.6631620 -0.156663E+03 0.172E-02 0.01 0.0 T 2 -156.6624283 0.733702E-03 0.686E-02 0.03 1.0 T 3 -156.6631198 -0.691545E-03 0.208E-02 0.01 1.0 T 4 -156.6631187 0.108957E-05 0.217E-02 0.01 1.0 T 5 -156.6631523 -0.335822E-04 0.141E-02 0.01 1.0 T 6 -156.6631742 -0.218936E-04 0.191E-03 0.01 5.5 T 7 -156.6631744 -0.213512E-06 0.872E-04 0.01 12.1 T 8 -156.6631744 -0.235939E-07 0.518E-04 0.01 20.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8060730 Eh change -0.1722288E-04 Eh gradient norm : 0.0020379 Eh/α predicted -0.9677158E-05 ( -43.81%) displ. norm : 0.2441749 α lambda -0.4828576E-04 maximum displ.: 0.1293328 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -156.6631941 -0.156663E+03 0.419E-02 0.00 0.0 T 2 -156.6578378 0.535628E-02 0.185E-01 0.05 1.0 T 3 -156.6631638 -0.532602E-02 0.349E-02 0.00 1.0 T 4 -156.6630771 0.867232E-04 0.437E-02 0.01 1.0 T 5 -156.6631220 -0.449315E-04 0.374E-02 0.01 1.0 T 6 -156.6632902 -0.168138E-03 0.870E-03 0.01 1.2 T 7 -156.6632935 -0.336958E-05 0.269E-03 0.01 3.9 T 8 -156.6632938 -0.230476E-06 0.885E-04 0.01 11.9 T 9 -156.6632938 -0.154024E-07 0.383E-04 0.01 27.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8061119 Eh change -0.3889121E-04 Eh gradient norm : 0.0014074 Eh/α predicted -0.2559083E-04 ( -34.20%) displ. norm : 0.4538637 α lambda -0.4563001E-04 maximum displ.: 0.2442866 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -156.6627088 -0.156663E+03 0.742E-02 0.01 0.0 T 2 -156.6523279 0.103808E-01 0.262E-01 0.05 1.0 T 3 -156.6623804 -0.100525E-01 0.714E-02 0.01 1.0 T 4 -156.6626155 -0.235054E-03 0.614E-02 0.02 1.0 T 5 -156.6619600 0.655477E-03 0.886E-02 0.00 1.0 T 6 -156.6629493 -0.989336E-03 0.201E-02 0.01 1.0 T 7 -156.6629774 -0.280287E-04 0.560E-03 0.01 1.9 T 8 -156.6629789 -0.157215E-05 0.164E-03 0.01 6.4 T 9 -156.6629790 -0.688750E-07 0.801E-04 0.01 13.2 T 10 -156.6629790 -0.301897E-07 0.441E-04 0.01 23.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8061556 Eh change -0.4365416E-04 Eh gradient norm : 0.0024028 Eh/α predicted -0.2490553E-04 ( -42.95%) displ. norm : 0.1380473 α lambda -0.2186604E-04 maximum displ.: 0.0779981 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -156.6634161 -0.156663E+03 0.231E-02 0.01 0.0 T 2 -156.6613500 0.206615E-02 0.115E-01 0.03 1.0 T 3 -156.6634024 -0.205245E-02 0.200E-02 0.00 1.0 T 4 -156.6634393 -0.368734E-04 0.122E-02 0.01 1.0 T 5 -156.6634149 0.244151E-04 0.157E-02 0.01 1.0 T 6 -156.6634411 -0.261816E-04 0.653E-03 0.01 1.6 T 7 -156.6634453 -0.423961E-05 0.108E-03 0.01 9.8 T 8 -156.6634454 -0.579807E-07 0.334E-04 0.01 31.6 T 9 -156.6634454 -0.605431E-08 0.214E-04 0.01 49.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8061750 Eh change -0.1946851E-04 Eh gradient norm : 0.0020060 Eh/α predicted -0.1114190E-04 ( -42.77%) displ. norm : 0.2323796 α lambda -0.4901303E-04 maximum displ.: 0.1318875 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -156.6645204 -0.156665E+03 0.387E-02 0.01 0.0 T 2 -156.6586895 0.583092E-02 0.196E-01 0.05 1.0 T 3 -156.6645352 -0.584578E-02 0.284E-02 0.00 1.0 T 4 -156.6644120 0.123221E-03 0.416E-02 0.01 1.0 T 5 -156.6644391 -0.270724E-04 0.378E-02 0.01 1.0 T 6 -156.6646104 -0.171297E-03 0.674E-03 0.01 1.6 T 7 -156.6646107 -0.340188E-06 0.239E-03 0.01 4.4 T 8 -156.6646112 -0.522412E-06 0.606E-04 0.01 17.4 T 9 -156.6646113 -0.118792E-07 0.370E-04 0.01 28.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8062154 Eh change -0.4039142E-04 Eh gradient norm : 0.0013626 Eh/α predicted -0.2583192E-04 ( -36.05%) displ. norm : 0.5132544 α lambda -0.5683776E-04 maximum displ.: 0.2922125 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -156.6635547 -0.156664E+03 0.803E-02 0.01 0.0 T 2 -156.6495506 0.140042E-01 0.311E-01 0.07 1.0 T 3 -156.6635172 -0.139666E-01 0.625E-02 0.01 1.0 T 4 -156.6637483 -0.231057E-03 0.494E-02 0.01 1.0 T 5 -156.6638429 -0.946730E-04 0.229E-02 0.01 1.0 T 6 -156.6637884 0.545342E-04 0.243E-02 0.01 1.0 T 7 -156.6638752 -0.868044E-04 0.466E-03 0.01 2.3 T 8 -156.6638765 -0.128954E-05 0.150E-03 0.01 7.0 T 9 -156.6638766 -0.679064E-07 0.879E-04 0.01 12.0 T 10 -156.6638766 -0.408360E-07 0.560E-04 0.01 18.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8062684 Eh change -0.5300573E-04 Eh gradient norm : 0.0026809 Eh/α predicted -0.3175079E-04 ( -40.10%) displ. norm : 0.1429125 α lambda -0.2381512E-04 maximum displ.: 0.0841786 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -156.6639415 -0.156664E+03 0.197E-02 0.01 0.0 T 2 -156.6625059 0.143569E-02 0.966E-02 0.02 1.0 T 3 -156.6639402 -0.143436E-02 0.146E-02 0.01 1.0 T 4 -156.6638860 0.541872E-04 0.259E-02 0.01 1.0 T 5 -156.6639198 -0.337288E-04 0.185E-02 0.01 1.0 T 6 -156.6639591 -0.393209E-04 0.270E-03 0.01 3.9 T 7 -156.6639593 -0.171972E-06 0.866E-04 0.01 12.2 T 8 -156.6639593 -0.511569E-07 0.287E-04 0.01 36.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8062900 Eh change -0.2153670E-04 Eh gradient norm : 0.0023104 Eh/α predicted -0.1215405E-04 ( -43.57%) displ. norm : 0.2646569 α lambda -0.6114945E-04 maximum displ.: 0.1535612 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -156.6642093 -0.156664E+03 0.350E-02 0.01 0.0 T 2 -156.6621473 0.206202E-02 0.117E-01 0.03 1.0 T 3 -156.6640765 -0.192921E-02 0.365E-02 0.01 1.0 T 4 -156.6641843 -0.107798E-03 0.291E-02 0.01 1.0 T 5 -156.6641410 0.433088E-04 0.273E-02 0.01 1.0 T 6 -156.6642322 -0.911793E-04 0.633E-03 0.01 1.7 T 7 -156.6642351 -0.289778E-05 0.156E-03 0.01 6.8 T 8 -156.6642352 -0.102841E-06 0.571E-04 0.01 18.5 T 9 -156.6642352 -0.269034E-08 0.336E-04 0.01 31.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8063401 Eh change -0.5017450E-04 Eh gradient norm : 0.0012125 Eh/α predicted -0.3272002E-04 ( -34.79%) displ. norm : 0.5558199 α lambda -0.6138295E-04 maximum displ.: 0.3239183 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -156.6624737 -0.156662E+03 0.753E-02 0.01 0.0 T 2 -156.6553194 0.715428E-02 0.219E-01 0.03 1.0 T 3 -156.6616110 -0.629157E-02 0.879E-02 0.02 1.0 T 4 -156.6620996 -0.488615E-03 0.757E-02 0.01 1.0 T 5 -156.6616031 0.496456E-03 0.880E-02 0.01 1.0 T 6 -156.6625811 -0.977977E-03 0.939E-03 0.01 1.1 T 7 -156.6625889 -0.779139E-05 0.321E-03 0.01 3.3 T 8 -156.6625895 -0.646368E-06 0.137E-03 0.01 7.7 T 9 -156.6625896 -0.645323E-08 0.867E-04 0.01 12.2 T 10 -156.6625896 -0.188893E-07 0.410E-04 0.01 25.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8063883 Eh change -0.4820565E-04 Eh gradient norm : 0.0028312 Eh/α predicted -0.3490954E-04 ( -27.58%) displ. norm : 0.0834943 α lambda -0.1594216E-04 maximum displ.: 0.0521824 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -156.6633011 -0.156663E+03 0.113E-02 0.01 0.0 T 2 -156.6630520 0.249009E-03 0.405E-02 0.01 1.0 T 3 -156.6632866 -0.234544E-03 0.122E-02 0.01 1.0 T 4 -156.6632955 -0.889228E-05 0.107E-02 0.01 1.0 T 5 -156.6632759 0.196035E-04 0.146E-02 0.01 1.0 T 6 -156.6633040 -0.281024E-04 0.163E-03 0.01 6.5 T 7 -156.6633041 -0.901079E-07 0.539E-04 0.01 19.5 T 8 -156.6633041 -0.895810E-08 0.269E-04 0.01 39.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8064019 Eh change -0.1357146E-04 Eh gradient norm : 0.0018709 Eh/α predicted -0.8027438E-05 ( -40.85%) displ. norm : 0.2471665 α lambda -0.3679243E-04 maximum displ.: 0.1554329 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -156.6650172 -0.156665E+03 0.366E-02 0.01 0.0 T 2 -156.6624332 0.258406E-02 0.131E-01 0.03 1.0 T 3 -156.6648244 -0.239128E-02 0.431E-02 0.01 1.0 T 4 -156.6648561 -0.316924E-04 0.433E-02 0.01 1.0 T 5 -156.6647921 0.640400E-04 0.448E-02 0.01 1.0 T 6 -156.6650508 -0.258672E-03 0.516E-03 0.01 2.0 T 7 -156.6650528 -0.204860E-05 0.142E-03 0.01 7.4 T 8 -156.6650529 -0.114967E-06 0.633E-04 0.01 16.7 T 9 -156.6650529 -0.133913E-07 0.581E-04 0.01 18.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8064346 Eh change -0.3268862E-04 Eh gradient norm : 0.0018854 Eh/α predicted -0.1890007E-04 ( -42.18%) displ. norm : 0.2079049 α lambda -0.1593312E-04 maximum displ.: 0.1302859 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -156.6640946 -0.156664E+03 0.332E-02 0.01 0.0 T 2 -156.6596264 0.446822E-02 0.173E-01 0.04 1.0 T 3 -156.6640969 -0.447055E-02 0.249E-02 0.01 1.0 T 4 -156.6635391 0.557823E-03 0.670E-02 0.00 1.0 T 5 -156.6641126 -0.573497E-03 0.213E-02 0.01 1.0 T 6 -156.6641536 -0.410275E-04 0.469E-03 0.01 2.2 T 7 -156.6641545 -0.919731E-06 0.177E-03 0.01 6.0 T 8 -156.6641548 -0.223727E-06 0.710E-04 0.01 14.9 T 9 -156.6641548 -0.973873E-08 0.342E-04 0.01 30.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8064543 Eh change -0.1964407E-04 Eh gradient norm : 0.0019147 Eh/α predicted -0.8122172E-05 ( -58.65%) displ. norm : 0.2661892 α lambda -0.2398380E-04 maximum displ.: 0.1678621 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -156.6629717 -0.156663E+03 0.455E-02 0.01 0.0 T 2 -156.6544097 0.856207E-02 0.240E-01 0.06 1.0 T 3 -156.6630278 -0.861813E-02 0.299E-02 0.01 1.0 T 4 -156.6619995 0.102830E-02 0.893E-02 0.00 1.0 T 5 -156.6630185 -0.101895E-02 0.288E-02 0.01 1.0 T 6 -156.6630990 -0.805940E-04 0.744E-03 0.01 1.4 T 7 -156.6631004 -0.135287E-05 0.268E-03 0.01 3.9 T 8 -156.6631010 -0.614482E-06 0.756E-04 0.01 14.0 T 9 -156.6631010 -0.214538E-07 0.433E-04 0.01 24.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8064832 Eh change -0.2897874E-04 Eh gradient norm : 0.0013736 Eh/α predicted -0.1237052E-04 ( -57.31%) displ. norm : 0.3507917 α lambda -0.2904859E-04 maximum displ.: 0.2220114 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -156.6622602 -0.156662E+03 0.571E-02 0.01 0.0 T 2 -156.6508994 0.113608E-01 0.278E-01 0.06 1.0 T 3 -156.6623329 -0.114334E-01 0.378E-02 0.01 1.0 T 4 -156.6615833 0.749582E-03 0.813E-02 0.00 1.0 T 5 -156.6621563 -0.573029E-03 0.491E-02 0.01 1.0 T 6 -156.6624458 -0.289494E-03 0.107E-02 0.01 1.0 T 7 -156.6624463 -0.513509E-06 0.379E-03 0.01 2.8 T 8 -156.6624477 -0.138626E-05 0.107E-03 0.01 9.9 T 9 -156.6624477 -0.341587E-07 0.653E-04 0.01 16.1 T 10 -156.6624478 -0.201626E-08 0.372E-04 0.01 28.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8065172 Eh change -0.3394959E-04 Eh gradient norm : 0.0015803 Eh/α predicted -0.1532337E-04 ( -54.86%) displ. norm : 0.3658892 α lambda -0.2814143E-04 maximum displ.: 0.2327294 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -156.6617493 -0.156662E+03 0.554E-02 0.01 0.0 T 2 -156.6528623 0.888696E-02 0.247E-01 0.06 1.0 T 3 -156.6616271 -0.876477E-02 0.489E-02 0.01 1.0 T 4 -156.6603103 0.131678E-02 0.107E-01 0.00 1.0 T 5 -156.6616959 -0.138562E-02 0.436E-02 0.01 1.0 T 6 -156.6618816 -0.185686E-03 0.135E-02 0.01 1.0 T 7 -156.6618831 -0.152048E-05 0.423E-03 0.01 2.5 T 8 -156.6618851 -0.193410E-05 0.121E-03 0.01 8.7 T 9 -156.6618852 -0.828852E-07 0.718E-04 0.01 14.7 T 10 -156.6618852 -0.775984E-08 0.364E-04 0.01 29.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8065517 Eh change -0.3455851E-04 Eh gradient norm : 0.0023652 Eh/α predicted -0.1490901E-04 ( -56.86%) displ. norm : 0.2838096 α lambda -0.3787035E-04 maximum displ.: 0.1816685 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -156.6621647 -0.156662E+03 0.389E-02 0.01 0.0 T 2 -156.6584225 0.374220E-02 0.159E-01 0.03 1.0 T 3 -156.6620004 -0.357788E-02 0.422E-02 0.01 1.0 T 4 -156.6619107 0.896667E-04 0.501E-02 0.00 1.0 T 5 -156.6619791 -0.684533E-04 0.441E-02 0.01 1.0 T 6 -156.6622137 -0.234523E-03 0.972E-03 0.01 1.1 T 7 -156.6622140 -0.309010E-06 0.240E-03 0.01 4.4 T 8 -156.6622145 -0.524798E-06 0.853E-04 0.01 12.4 T 9 -156.6622145 -0.245409E-07 0.496E-04 0.01 21.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8065853 Eh change -0.3352825E-04 Eh gradient norm : 0.0020676 Eh/α predicted -0.2046269E-04 ( -38.97%) displ. norm : 0.4112923 α lambda -0.5448676E-04 maximum displ.: 0.2637056 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -156.6626755 -0.156663E+03 0.524E-02 0.01 0.0 T 2 -156.6595889 0.308660E-02 0.147E-01 0.03 1.0 T 3 -156.6617164 -0.212750E-02 0.847E-02 0.02 1.0 T 4 -156.6623751 -0.658635E-03 0.557E-02 0.00 1.0 T 5 -156.6621161 0.258945E-03 0.694E-02 0.01 1.0 T 6 -156.6627178 -0.601697E-03 0.118E-02 0.01 1.0 T 7 -156.6627185 -0.638741E-06 0.397E-03 0.01 2.7 T 8 -156.6627201 -0.161711E-05 0.128E-03 0.01 8.2 T 9 -156.6627201 -0.582551E-07 0.659E-04 0.01 16.0 T 10 -156.6627201 -0.334811E-08 0.325E-04 0.01 32.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8066304 Eh change -0.4518008E-04 Eh gradient norm : 0.0018570 Eh/α predicted -0.3185514E-04 ( -29.49%) displ. norm : 0.5755553 α lambda -0.4450094E-04 maximum displ.: 0.3726659 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -156.6628548 -0.156663E+03 0.705E-02 0.00 0.0 T 2 -156.6586138 0.424097E-02 0.176E-01 0.04 1.0 T 3 -156.6606516 -0.203782E-02 0.126E-01 0.03 1.0 T 4 -156.6619724 -0.132080E-02 0.873E-02 0.01 1.0 T 5 -156.6620859 -0.113467E-03 0.835E-02 0.01 1.0 T 6 -156.6629118 -0.825880E-03 0.158E-02 0.00 1.0 T 7 -156.6629181 -0.632062E-05 0.753E-03 0.00 1.4 T 8 -156.6629242 -0.613495E-05 0.251E-03 0.00 4.2 T 9 -156.6629247 -0.525214E-06 0.990E-04 0.00 10.6 T 10 -156.6629248 -0.838290E-08 0.537E-04 0.00 19.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8066745 Eh change -0.4400637E-04 Eh gradient norm : 0.0014254 Eh/α predicted -0.2553129E-04 ( -41.98%) displ. norm : 0.2127259 α lambda -0.2021834E-04 maximum displ.: 0.1420364 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -156.6648873 -0.156665E+03 0.250E-02 0.00 0.0 T 2 -156.6646264 0.260899E-03 0.456E-02 0.01 1.0 T 3 -156.6642200 0.406389E-03 0.665E-02 0.01 1.0 T 4 -156.6648434 -0.623394E-03 0.220E-02 0.01 1.0 T 5 -156.6646955 0.147902E-03 0.397E-02 0.00 1.0 T 6 -156.6648934 -0.197916E-03 0.355E-03 0.00 3.0 T 7 -156.6648940 -0.562360E-06 0.130E-03 0.00 8.1 T 8 -156.6648941 -0.557481E-07 0.595E-04 0.00 17.7 T 9 -156.6648941 -0.601921E-08 0.351E-04 0.00 30.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.8066937 Eh change -0.1929100E-04 Eh gradient norm : 0.0017296 Eh/α predicted -0.1031361E-04 ( -46.54%) displ. norm : 0.2035109 α lambda -0.1983777E-04 maximum displ.: 0.1371721 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -156.6649103 -0.156665E+03 0.276E-02 0.00 0.0 T 2 -156.6636897 0.122059E-02 0.921E-02 0.02 1.0 T 3 -156.6645887 -0.899034E-03 0.497E-02 0.01 1.0 T 4 -156.6648249 -0.236233E-03 0.294E-02 0.00 1.0 T 5 -156.6648044 0.205401E-04 0.317E-02 0.00 1.0 T 6 -156.6649278 -0.123398E-03 0.624E-03 0.00 1.7 T 7 -156.6649283 -0.519285E-06 0.189E-03 0.00 5.6 T 8 -156.6649287 -0.369621E-06 0.698E-04 0.00 15.1 T 9 -156.6649287 -0.190863E-07 0.330E-04 0.00 31.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8067161 Eh change -0.2233611E-04 Eh gradient norm : 0.0014139 Eh/α predicted -0.1010474E-04 ( -54.76%) displ. norm : 0.1951223 α lambda -0.2001237E-04 maximum displ.: 0.1297570 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -156.6644503 -0.156664E+03 0.297E-02 0.00 0.0 T 2 -156.6614180 0.303228E-02 0.146E-01 0.03 1.0 T 3 -156.6642944 -0.287633E-02 0.399E-02 0.01 1.0 T 4 -156.6642107 0.836462E-04 0.450E-02 0.01 1.0 T 5 -156.6644661 -0.255402E-03 0.190E-02 0.00 1.0 T 6 -156.6644974 -0.313168E-04 0.724E-03 0.00 1.5 T 7 -156.6644986 -0.113245E-05 0.204E-03 0.00 5.2 T 8 -156.6644989 -0.366963E-06 0.805E-04 0.00 13.1 T 9 -156.6644990 -0.209456E-07 0.314E-04 0.00 33.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.8067378 Eh change -0.2174403E-04 Eh gradient norm : 0.0016610 Eh/α predicted -0.1017933E-04 ( -53.19%) displ. norm : 0.2114883 α lambda -0.2111290E-04 maximum displ.: 0.1355004 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -156.6635082 -0.156664E+03 0.336E-02 0.00 0.0 T 2 -156.6601772 0.333102E-02 0.152E-01 0.04 1.0 T 3 -156.6632778 -0.310060E-02 0.470E-02 0.01 1.0 T 4 -156.6632396 0.381859E-04 0.487E-02 0.01 1.0 T 5 -156.6634859 -0.246379E-03 0.264E-02 0.00 1.0 T 6 -156.6635554 -0.694293E-04 0.939E-03 0.00 1.1 T 7 -156.6635565 -0.114361E-05 0.222E-03 0.00 4.7 T 8 -156.6635571 -0.562250E-06 0.774E-04 0.00 13.6 T 9 -156.6635571 -0.154654E-07 0.417E-04 0.00 25.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8067569 Eh change -0.1903165E-04 Eh gradient norm : 0.0016582 Eh/α predicted -0.1077091E-04 ( -43.41%) displ. norm : 0.1645942 α lambda -0.1893975E-04 maximum displ.: 0.0894533 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -156.6646544 -0.156665E+03 0.231E-02 0.00 0.0 T 2 -156.6627448 0.190961E-02 0.113E-01 0.03 1.0 T 3 -156.6645877 -0.184291E-02 0.276E-02 0.00 1.0 T 4 -156.6645575 0.301794E-04 0.309E-02 0.01 1.0 T 5 -156.6646349 -0.773269E-04 0.203E-02 0.00 1.0 T 6 -156.6646796 -0.447664E-04 0.438E-03 0.00 2.4 T 7 -156.6646799 -0.306485E-06 0.158E-03 0.00 6.7 T 8 -156.6646800 -0.114391E-06 0.570E-04 0.00 18.5 T 9 -156.6646801 -0.111388E-07 0.342E-04 0.00 30.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8067749 Eh change -0.1805779E-04 Eh gradient norm : 0.0019759 Eh/α predicted -0.9585035E-05 ( -46.92%) displ. norm : 0.1609027 α lambda -0.1840904E-04 maximum displ.: 0.0829362 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -156.6646483 -0.156665E+03 0.212E-02 0.00 0.0 T 2 -156.6634828 0.116552E-02 0.882E-02 0.02 1.0 T 3 -156.6645985 -0.111568E-02 0.234E-02 0.00 1.0 T 4 -156.6645386 0.598561E-04 0.315E-02 0.01 1.0 T 5 -156.6646043 -0.657035E-04 0.230E-02 0.00 1.0 T 6 -156.6646633 -0.589835E-04 0.285E-03 0.00 3.7 T 7 -156.6646634 -0.143522E-06 0.146E-03 0.00 7.2 T 8 -156.6646635 -0.773668E-07 0.755E-04 0.00 14.0 T 9 -156.6646635 -0.139926E-07 0.328E-04 0.00 32.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8067940 Eh change -0.1903593E-04 Eh gradient norm : 0.0017949 Eh/α predicted -0.9314740E-05 ( -51.07%) displ. norm : 0.1785412 α lambda -0.1970773E-04 maximum displ.: 0.0894814 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -156.6639893 -0.156664E+03 0.237E-02 0.00 0.0 T 2 -156.6632755 0.713780E-03 0.708E-02 0.02 1.0 T 3 -156.6638555 -0.580022E-03 0.331E-02 0.00 1.0 T 4 -156.6636478 0.207721E-03 0.502E-02 0.01 1.0 T 5 -156.6639626 -0.314809E-03 0.208E-02 0.00 1.0 T 6 -156.6639998 -0.371900E-04 0.337E-03 0.00 3.1 T 7 -156.6639999 -0.143284E-06 0.132E-03 0.00 8.0 T 8 -156.6640000 -0.812786E-07 0.773E-04 0.00 13.6 T 9 -156.6640000 -0.160000E-07 0.337E-04 0.00 31.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068133 Eh change -0.1936205E-04 Eh gradient norm : 0.0015265 Eh/α predicted -0.9994701E-05 ( -48.38%) displ. norm : 0.1318228 α lambda -0.1252341E-04 maximum displ.: 0.0769029 α in ANC's #4, #8, #1, ... * RMSD in coord.: 0.6355736 α energy gain -0.8975245E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9940147233674326E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010172 0.010264 0.010364 0.010417 0.010524 0.010807 0.011006 0.011088 0.011254 0.011367 Highest eigenvalues 2.104132 2.134442 2.139590 2.165111 2.169103 2.173219 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -156.6646342 -0.156665E+03 0.192E-02 0.00 0.0 T 2 -156.6644391 0.195096E-03 0.413E-02 0.00 1.0 T 3 -156.6645664 -0.127344E-03 0.255E-02 0.00 1.0 T 4 -156.6645839 -0.174883E-04 0.235E-02 0.00 1.0 T 5 -156.6643841 0.199839E-03 0.406E-02 0.01 1.0 T 6 -156.6646390 -0.254946E-03 0.431E-03 0.00 2.4 T 7 -156.6646400 -0.101243E-05 0.827E-04 0.00 12.7 T 8 -156.6646400 -0.174737E-07 0.569E-04 0.00 18.5 T 9 -156.6646401 -0.866527E-08 0.236E-04 0.00 44.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068261 Eh change -0.1282271E-04 Eh gradient norm : 0.0010036 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0291592 α lambda -0.1093391E-05 maximum displ.: 0.0120035 α in ANC's #7, #1, #20, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -156.6639739 -0.156664E+03 0.730E-03 0.00 0.0 T 2 -156.6638796 0.943173E-04 0.269E-02 0.01 1.0 T 3 -156.6639615 -0.819585E-04 0.106E-02 0.00 1.0 T 4 -156.6639532 0.833883E-05 0.124E-02 0.01 1.0 T 5 -156.6639722 -0.190537E-04 0.597E-03 0.00 1.8 T 6 -156.6639759 -0.369374E-05 0.115E-03 0.00 9.2 T 7 -156.6639760 -0.227555E-07 0.482E-04 0.00 21.9 T 8 -156.6639760 -0.193549E-08 0.200E-04 0.00 52.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068342 Eh change -0.8079824E-05 Eh gradient norm : 0.0005057 Eh/α predicted -0.3497457E-05 ( -56.71%) displ. norm : 0.0942640 α lambda -0.1501493E-04 maximum displ.: 0.0386310 α in ANC's #7, #1, #20, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -156.6632989 -0.156663E+03 0.197E-02 0.00 0.0 T 2 -156.6628870 0.411925E-03 0.559E-02 0.01 1.0 T 3 -156.6631774 -0.290487E-03 0.306E-02 0.01 1.0 T 4 -156.6631070 0.704395E-04 0.378E-02 0.00 1.0 T 5 -156.6632906 -0.183598E-03 0.151E-02 0.00 1.0 T 6 -156.6633087 -0.181096E-04 0.338E-03 0.00 3.1 T 7 -156.6633088 -0.992496E-07 0.836E-04 0.00 12.6 T 8 -156.6633088 -0.602552E-08 0.608E-04 0.00 17.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068477 Eh change -0.1350735E-04 Eh gradient norm : 0.0016689 Eh/α predicted -0.7540652E-05 ( -44.17%) displ. norm : 0.1088290 α lambda -0.1333736E-04 maximum displ.: 0.0474193 α in ANC's #7, #1, #4, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -156.6635911 -0.156664E+03 0.203E-02 0.00 0.0 T 2 -156.6631873 0.403780E-03 0.520E-02 0.01 1.0 T 3 -156.6633661 -0.178743E-03 0.403E-02 0.01 1.0 T 4 -156.6635901 -0.224003E-03 0.139E-02 0.00 1.0 T 5 -156.6635165 0.735972E-04 0.248E-02 0.00 1.0 T 6 -156.6635961 -0.796476E-04 0.255E-03 0.00 4.1 T 7 -156.6635966 -0.524957E-06 0.884E-04 0.00 11.9 T 8 -156.6635966 -0.821908E-08 0.399E-04 0.00 26.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068577 Eh change -0.9996969E-05 Eh gradient norm : 0.0016965 Eh/α predicted -0.6704440E-05 ( -32.94%) displ. norm : 0.0872630 α lambda -0.1123517E-04 maximum displ.: 0.0407616 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -156.6640710 -0.156664E+03 0.166E-02 0.00 0.0 T 2 -156.6639681 0.102905E-03 0.294E-02 0.00 1.0 T 3 -156.6638273 0.140725E-03 0.402E-02 0.01 1.0 T 4 -156.6640590 -0.231624E-03 0.136E-02 0.00 1.0 T 5 -156.6640293 0.296847E-04 0.186E-02 0.00 1.0 T 6 -156.6640709 -0.416219E-04 0.500E-03 0.00 2.1 T 7 -156.6640729 -0.199206E-05 0.104E-03 0.00 10.1 T 8 -156.6640729 -0.273061E-07 0.449E-04 0.00 23.5 T 9 -156.6640729 -0.146306E-08 0.232E-04 0.00 45.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068693 Eh change -0.1158736E-04 Eh gradient norm : 0.0012142 Eh/α predicted -0.5636985E-05 ( -51.35%) displ. norm : 0.1342862 α lambda -0.1492670E-04 maximum displ.: 0.0668076 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -156.6643881 -0.156664E+03 0.233E-02 0.00 0.0 T 2 -156.6641465 0.241556E-03 0.437E-02 0.01 1.0 T 3 -156.6641265 0.200157E-04 0.431E-02 0.01 1.0 T 4 -156.6641000 0.265491E-04 0.466E-02 0.00 1.0 T 5 -156.6643273 -0.227363E-03 0.236E-02 0.01 1.0 T 6 -156.6643924 -0.650615E-04 0.439E-03 0.00 2.4 T 7 -156.6643926 -0.241029E-06 0.832E-04 0.00 12.7 T 8 -156.6643926 -0.162842E-07 0.520E-04 0.00 20.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068837 Eh change -0.1436996E-04 Eh gradient norm : 0.0009127 Eh/α predicted -0.7523590E-05 ( -47.64%) displ. norm : 0.1359104 α lambda -0.1023059E-04 maximum displ.: 0.0708609 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -156.6643298 -0.156664E+03 0.243E-02 0.00 0.0 T 2 -156.6640211 0.308696E-03 0.490E-02 0.01 1.0 T 3 -156.6639550 0.660993E-04 0.513E-02 0.01 1.0 T 4 -156.6641086 -0.153648E-03 0.419E-02 0.01 1.0 T 5 -156.6642518 -0.143150E-03 0.279E-02 0.00 1.0 T 6 -156.6643352 -0.834709E-04 0.506E-03 0.00 2.1 T 7 -156.6643357 -0.503309E-06 0.100E-03 0.00 10.5 T 8 -156.6643358 -0.607096E-07 0.566E-04 0.00 18.6 T 9 -156.6643358 -0.101788E-07 0.270E-04 0.00 39.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8068944 Eh change -0.1071777E-04 Eh gradient norm : 0.0011073 Eh/α predicted -0.5159237E-05 ( -51.86%) displ. norm : 0.1542004 α lambda -0.1092086E-04 maximum displ.: 0.0828789 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -156.6641482 -0.156664E+03 0.275E-02 0.00 0.0 T 2 -156.6636045 0.543708E-03 0.610E-02 0.01 1.0 T 3 -156.6636938 -0.892678E-04 0.563E-02 0.01 1.0 T 4 -156.6639279 -0.234157E-03 0.438E-02 0.01 1.0 T 5 -156.6640610 -0.133068E-03 0.289E-02 0.00 1.0 T 6 -156.6641557 -0.947423E-04 0.287E-03 0.00 3.7 T 7 -156.6641559 -0.189523E-06 0.908E-04 0.00 11.6 T 8 -156.6641560 -0.666350E-07 0.360E-04 0.00 29.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069065 Eh change -0.1206031E-04 Eh gradient norm : 0.0011158 Eh/α predicted -0.5521493E-05 ( -54.22%) displ. norm : 0.1571583 α lambda -0.1126426E-04 maximum displ.: 0.0894383 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -156.6639184 -0.156664E+03 0.282E-02 0.00 0.0 T 2 -156.6631064 0.811950E-03 0.732E-02 0.02 1.0 T 3 -156.6635864 -0.479957E-03 0.493E-02 0.01 1.0 T 4 -156.6638084 -0.222083E-03 0.333E-02 0.00 1.0 T 5 -156.6638063 0.214159E-05 0.316E-02 0.00 1.0 T 6 -156.6639285 -0.122209E-03 0.201E-03 0.00 5.2 T 7 -156.6639286 -0.114281E-06 0.975E-04 0.00 10.8 T 8 -156.6639287 -0.311336E-07 0.402E-04 0.00 26.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069196 Eh change -0.1311442E-04 Eh gradient norm : 0.0008577 Eh/α predicted -0.5695051E-05 ( -56.57%) displ. norm : 0.1632461 α lambda -0.1251480E-04 maximum displ.: 0.0974919 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -156.6638299 -0.156664E+03 0.293E-02 0.00 0.0 T 2 -156.6636570 0.172970E-03 0.395E-02 0.01 1.0 T 3 -156.6627452 0.911739E-03 0.841E-02 0.02 1.0 T 4 -156.6637951 -0.104984E-02 0.244E-02 0.00 1.0 T 5 -156.6635231 0.271941E-03 0.486E-02 0.01 1.0 T 6 -156.6638323 -0.309188E-03 0.488E-03 0.00 2.2 T 7 -156.6638330 -0.665010E-06 0.125E-03 0.00 8.5 T 8 -156.6638330 -0.228086E-07 0.578E-04 0.00 18.2 T 9 -156.6638330 -0.475029E-08 0.327E-04 0.00 32.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069344 Eh change -0.1478326E-04 Eh gradient norm : 0.0009561 Eh/α predicted -0.6334451E-05 ( -57.15%) displ. norm : 0.1810559 α lambda -0.1430468E-04 maximum displ.: 0.1120617 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -156.6639342 -0.156664E+03 0.313E-02 0.00 0.0 T 2 -156.6638352 0.990107E-04 0.333E-02 0.01 1.0 T 3 -156.6625421 0.129314E-02 0.951E-02 0.02 1.0 T 4 -156.6639148 -0.137275E-02 0.215E-02 0.01 1.0 T 5 -156.6639356 -0.207575E-04 0.533E-03 0.00 2.0 T 6 -156.6639341 0.146702E-05 0.476E-03 0.00 2.2 T 7 -156.6639365 -0.238232E-05 0.194E-03 0.00 5.4 T 8 -156.6639369 -0.360323E-06 0.697E-04 0.00 15.1 T 9 -156.6639369 -0.174090E-07 0.355E-04 0.00 29.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069514 Eh change -0.1700962E-04 Eh gradient norm : 0.0010257 Eh/α predicted -0.7260188E-05 ( -57.32%) displ. norm : 0.2022923 α lambda -0.1479728E-04 maximum displ.: 0.1269409 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -156.6639328 -0.156664E+03 0.340E-02 0.01 0.0 T 2 -156.6636375 0.295294E-03 0.501E-02 0.01 1.0 T 3 -156.6628495 0.787976E-03 0.842E-02 0.02 1.0 T 4 -156.6638923 -0.104277E-02 0.262E-02 0.00 1.0 T 5 -156.6639282 -0.358983E-04 0.102E-02 0.00 1.0 T 6 -156.6639259 0.225848E-05 0.100E-02 0.01 1.1 T 7 -156.6639390 -0.130712E-04 0.115E-03 0.00 9.2 T 8 -156.6639390 -0.182744E-07 0.585E-04 0.00 18.0 T 9 -156.6639390 -0.240371E-08 0.388E-04 0.00 27.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069691 Eh change -0.1776486E-04 Eh gradient norm : 0.0010564 Eh/α predicted -0.7536186E-05 ( -57.58%) displ. norm : 0.2118291 α lambda -0.1425552E-04 maximum displ.: 0.1345333 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -156.6640394 -0.156664E+03 0.336E-02 0.01 0.0 T 2 -156.6637029 0.336452E-03 0.524E-02 0.01 1.0 T 3 -156.6631441 0.558827E-03 0.769E-02 0.02 1.0 T 4 -156.6640031 -0.859024E-03 0.256E-02 0.00 1.0 T 5 -156.6640273 -0.242064E-04 0.135E-02 0.01 1.0 T 6 -156.6640359 -0.862080E-05 0.931E-03 0.01 1.1 T 7 -156.6640468 -0.108753E-04 0.153E-03 0.01 6.9 T 8 -156.6640469 -0.964900E-07 0.702E-04 0.01 15.0 T 9 -156.6640469 -0.115608E-07 0.381E-04 0.01 27.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069860 Eh change -0.1687632E-04 Eh gradient norm : 0.0008513 Eh/α predicted -0.7271872E-05 ( -56.91%) displ. norm : 0.2048306 α lambda -0.1214734E-04 maximum displ.: 0.1305486 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -156.6641032 -0.156664E+03 0.317E-02 0.01 0.0 T 2 -156.6638756 0.227598E-03 0.449E-02 0.00 1.0 T 3 -156.6632773 0.598232E-03 0.746E-02 0.02 1.0 T 4 -156.6638930 -0.615647E-03 0.418E-02 0.00 1.0 T 5 -156.6638613 0.317085E-04 0.439E-02 0.01 1.0 T 6 -156.6641082 -0.246883E-03 0.580E-03 0.01 1.8 T 7 -156.6641095 -0.136843E-05 0.128E-03 0.01 8.3 T 8 -156.6641095 -0.187567E-07 0.658E-04 0.01 16.0 T 9 -156.6641096 -0.143663E-07 0.366E-04 0.01 28.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8069997 Eh change -0.1367330E-04 Eh gradient norm : 0.0007769 Eh/α predicted -0.6189503E-05 ( -54.73%) displ. norm : 0.1635748 α lambda -0.9125317E-05 maximum displ.: 0.1055283 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -156.6644239 -0.156664E+03 0.242E-02 0.01 0.0 T 2 -156.6643347 0.892051E-04 0.310E-02 0.01 1.0 T 3 -156.6641571 0.177593E-03 0.458E-02 0.01 1.0 T 4 -156.6641428 0.142589E-04 0.441E-02 0.01 1.0 T 5 -156.6642752 -0.132352E-03 0.333E-02 0.01 1.0 T 6 -156.6644275 -0.152317E-03 0.407E-03 0.01 2.6 T 7 -156.6644281 -0.635280E-06 0.107E-03 0.01 9.9 T 8 -156.6644282 -0.289262E-07 0.605E-04 0.01 17.4 T 9 -156.6644282 -0.875912E-08 0.316E-04 0.01 33.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070096 Eh change -0.9899178E-05 Eh gradient norm : 0.0007584 Eh/α predicted -0.4619123E-05 ( -53.34%) displ. norm : 0.1163813 α lambda -0.6305189E-05 maximum displ.: 0.0751437 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -156.6643806 -0.156664E+03 0.169E-02 0.01 0.0 T 2 -156.6643128 0.677932E-04 0.248E-02 0.01 1.0 T 3 -156.6642155 0.972725E-04 0.341E-02 0.00 1.0 T 4 -156.6642472 -0.316473E-04 0.313E-02 0.01 1.0 T 5 -156.6643300 -0.827911E-04 0.211E-02 0.01 1.0 T 6 -156.6643825 -0.525544E-04 0.193E-03 0.01 5.5 T 7 -156.6643827 -0.169266E-06 0.636E-04 0.01 16.6 T 8 -156.6643827 -0.101987E-07 0.442E-04 0.01 23.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070171 Eh change -0.7568726E-05 Eh gradient norm : 0.0006442 Eh/α predicted -0.3173278E-05 ( -58.07%) displ. norm : 0.1087050 α lambda -0.6712620E-05 maximum displ.: 0.0724843 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -156.6647081 -0.156665E+03 0.158E-02 0.01 0.0 T 2 -156.6644861 0.222034E-03 0.399E-02 0.02 1.0 T 3 -156.6646008 -0.114731E-03 0.281E-02 0.00 1.0 T 4 -156.6646374 -0.365507E-04 0.242E-02 0.01 1.0 T 5 -156.6646819 -0.445500E-04 0.170E-02 0.01 1.0 T 6 -156.6647122 -0.302314E-04 0.176E-03 0.01 6.0 T 7 -156.6647123 -0.126027E-06 0.644E-04 0.01 16.4 T 8 -156.6647123 -0.753226E-08 0.425E-04 0.01 24.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070251 Eh change -0.7934789E-05 Eh gradient norm : 0.0008463 Eh/α predicted -0.3377443E-05 ( -57.43%) displ. norm : 0.1216539 α lambda -0.7466561E-05 maximum displ.: 0.0807191 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -156.6644522 -0.156664E+03 0.172E-02 0.01 0.0 T 2 -156.6644058 0.464051E-04 0.232E-02 0.01 1.0 T 3 -156.6643571 0.487035E-04 0.275E-02 0.01 1.0 T 4 -156.6643966 -0.395204E-04 0.211E-02 0.01 1.0 T 5 -156.6642536 0.142995E-03 0.366E-02 0.01 1.0 T 6 -156.6644540 -0.200376E-03 0.181E-03 0.01 5.8 T 7 -156.6644541 -0.125335E-06 0.580E-04 0.01 18.2 T 8 -156.6644541 -0.899175E-08 0.281E-04 0.01 37.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070332 Eh change -0.8116715E-05 Eh gradient norm : 0.0006572 Eh/α predicted -0.3760494E-05 ( -53.67%) displ. norm : 0.1034260 α lambda -0.6219535E-05 maximum displ.: 0.0722533 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -156.6646497 -0.156665E+03 0.155E-02 0.01 0.0 T 2 -156.6646158 0.338835E-04 0.199E-02 0.01 1.0 T 3 -156.6643960 0.219828E-03 0.405E-02 0.02 1.0 T 4 -156.6646321 -0.236072E-03 0.136E-02 0.01 1.0 T 5 -156.6646506 -0.185318E-04 0.433E-03 0.01 2.4 T 6 -156.6646503 0.263584E-06 0.233E-03 0.01 4.5 T 7 -156.6646509 -0.511847E-06 0.121E-03 0.01 8.7 T 8 -156.6646510 -0.162979E-06 0.344E-04 0.01 30.6 T 9 -156.6646510 -0.358796E-08 0.172E-04 0.01 61.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070406 Eh change -0.7370578E-05 Eh gradient norm : 0.0006578 Eh/α predicted -0.3127353E-05 ( -57.57%) displ. norm : 0.0951509 α lambda -0.5697823E-05 maximum displ.: 0.0673286 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -156.6647150 -0.156665E+03 0.149E-02 0.01 0.0 T 2 -156.6645221 0.192906E-03 0.370E-02 0.01 1.0 T 3 -156.6646184 -0.963452E-04 0.263E-02 0.01 1.0 T 4 -156.6647127 -0.943262E-04 0.999E-03 0.01 1.1 T 5 -156.6646954 0.173049E-04 0.142E-02 0.01 1.0 T 6 -156.6647145 -0.190460E-04 0.597E-03 0.01 1.8 T 7 -156.6647182 -0.369189E-05 0.675E-04 0.01 15.6 T 8 -156.6647182 -0.505898E-08 0.265E-04 0.01 39.7 T 9 -156.6647182 -0.241653E-08 0.144E-04 0.01 73.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070478 Eh change -0.7239787E-05 Eh gradient norm : 0.0005971 Eh/α predicted -0.2862696E-05 ( -60.46%) displ. norm : 0.0973749 α lambda -0.6234309E-05 maximum displ.: 0.0674173 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -156.6648574 -0.156665E+03 0.166E-02 0.01 0.0 T 2 -156.6643246 0.532789E-03 0.593E-02 0.01 1.0 T 3 -156.6648172 -0.492619E-03 0.195E-02 0.01 1.0 T 4 -156.6648494 -0.322094E-04 0.143E-02 0.01 1.0 T 5 -156.6648204 0.290842E-04 0.189E-02 0.01 1.0 T 6 -156.6648635 -0.431889E-04 0.530E-03 0.01 2.0 T 7 -156.6648650 -0.141432E-05 0.728E-04 0.01 14.5 T 8 -156.6648650 -0.163814E-07 0.314E-04 0.01 33.6 T 9 -156.6648650 -0.414516E-08 0.178E-04 0.01 59.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070557 Eh change -0.7907904E-05 Eh gradient norm : 0.0006045 Eh/α predicted -0.3131058E-05 ( -60.41%) displ. norm : 0.1033006 α lambda -0.6322360E-05 maximum displ.: 0.0710769 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -156.6647283 -0.156665E+03 0.174E-02 0.01 0.0 T 2 -156.6641363 0.591986E-03 0.623E-02 0.01 1.0 T 3 -156.6646961 -0.559792E-03 0.184E-02 0.01 1.0 T 4 -156.6647148 -0.186936E-04 0.162E-02 0.01 1.0 T 5 -156.6646953 0.195037E-04 0.181E-02 0.01 1.0 T 6 -156.6647356 -0.402899E-04 0.405E-03 0.01 2.6 T 7 -156.6647363 -0.662434E-06 0.658E-04 0.01 16.0 T 8 -156.6647363 -0.129410E-07 0.300E-04 0.01 35.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070637 Eh change -0.7936747E-05 Eh gradient norm : 0.0005036 Eh/α predicted -0.3180130E-05 ( -59.93%) displ. norm : 0.1033149 α lambda -0.5872600E-05 maximum displ.: 0.0685495 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -156.6648238 -0.156665E+03 0.164E-02 0.01 0.0 T 2 -156.6646143 0.209575E-03 0.378E-02 0.01 1.0 T 3 -156.6647300 -0.115734E-03 0.262E-02 0.02 1.0 T 4 -156.6648122 -0.822286E-04 0.143E-02 0.01 1.0 T 5 -156.6647955 0.167279E-04 0.157E-02 0.01 1.0 T 6 -156.6648266 -0.310733E-04 0.227E-03 0.01 4.6 T 7 -156.6648267 -0.174729E-06 0.522E-04 0.01 20.2 T 8 -156.6648267 -0.604697E-08 0.287E-04 0.01 36.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070713 Eh change -0.7644634E-05 Eh gradient norm : 0.0005612 Eh/α predicted -0.2955204E-05 ( -61.34%) displ. norm : 0.1056949 α lambda -0.6391066E-05 maximum displ.: 0.0698296 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -156.6647031 -0.156665E+03 0.163E-02 0.01 0.0 T 2 -156.6646357 0.673560E-04 0.229E-02 0.01 1.0 T 3 -156.6644714 0.164291E-03 0.391E-02 0.02 1.0 T 4 -156.6646404 -0.169016E-03 0.236E-02 0.01 1.0 T 5 -156.6646858 -0.453990E-04 0.132E-02 0.01 1.0 T 6 -156.6647041 -0.183217E-04 0.106E-03 0.01 9.9 T 7 -156.6647042 -0.123916E-07 0.606E-04 0.01 17.4 T 8 -156.6647042 -0.935131E-08 0.313E-04 0.01 33.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.040 sec * total energy : -154.8070798 Eh change -0.8485311E-05 Eh gradient norm : 0.0005741 Eh/α predicted -0.3215360E-05 ( -62.11%) displ. norm : 0.1321187 α lambda -0.8301926E-05 maximum displ.: 0.0842516 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -156.6646481 -0.156665E+03 0.199E-02 0.01 0.0 T 2 -156.6646365 0.116177E-04 0.152E-02 0.01 1.0 T 3 -156.6641325 0.503938E-03 0.596E-02 0.01 1.0 T 4 -156.6645421 -0.409616E-03 0.286E-02 0.02 1.0 T 5 -156.6646078 -0.656323E-04 0.180E-02 0.01 1.0 T 6 -156.6646484 -0.406691E-04 0.249E-03 0.01 4.2 T 7 -156.6646487 -0.272900E-06 0.820E-04 0.01 12.9 T 8 -156.6646487 -0.138075E-07 0.382E-04 0.01 27.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8070911 Eh change -0.1126901E-04 Eh gradient norm : 0.0005764 Eh/α predicted -0.4186923E-05 ( -62.85%) displ. norm : 0.1822515 α lambda -0.1148722E-04 maximum displ.: 0.1156765 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -156.6644128 -0.156664E+03 0.272E-02 0.01 0.0 T 2 -156.6642882 0.124561E-03 0.334E-02 0.02 1.0 T 3 -156.6636760 0.612269E-03 0.703E-02 0.01 1.0 T 4 -156.6641453 -0.469317E-03 0.460E-02 0.02 1.0 T 5 -156.6643637 -0.218436E-03 0.225E-02 0.01 1.0 T 6 -156.6644154 -0.516483E-04 0.401E-03 0.01 2.6 T 7 -156.6644158 -0.440531E-06 0.122E-03 0.01 8.6 T 8 -156.6644158 -0.364792E-07 0.527E-04 0.01 20.0 T 9 -156.6644158 -0.875025E-08 0.308E-04 0.01 34.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8071068 Eh change -0.1578921E-04 Eh gradient norm : 0.0007820 Eh/α predicted -0.5831993E-05 ( -63.06%) displ. norm : 0.2640583 α lambda -0.1620503E-04 maximum displ.: 0.1669699 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -156.6641942 -0.156664E+03 0.393E-02 0.01 0.0 T 2 -156.6635110 0.683265E-03 0.714E-02 0.02 1.0 T 3 -156.6633659 0.145058E-03 0.760E-02 0.01 1.0 T 4 -156.6634670 -0.101083E-03 0.751E-02 0.02 1.0 T 5 -156.6641230 -0.656028E-03 0.304E-02 0.01 1.0 T 6 -156.6642063 -0.832798E-04 0.464E-03 0.01 2.3 T 7 -156.6642066 -0.315973E-06 0.204E-03 0.01 5.2 T 8 -156.6642068 -0.137762E-06 0.849E-04 0.01 12.4 T 9 -156.6642068 -0.304548E-07 0.380E-04 0.01 27.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8071280 Eh change -0.2115347E-04 Eh gradient norm : 0.0010379 Eh/α predicted -0.8355213E-05 ( -60.50%) displ. norm : 0.2699155 α lambda -0.1550639E-04 maximum displ.: 0.1746857 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -156.6640045 -0.156664E+03 0.385E-02 0.01 0.0 T 2 -156.6634880 0.516487E-03 0.630E-02 0.02 1.0 T 3 -156.6629866 0.501464E-03 0.832E-02 0.01 1.0 T 4 -156.6636330 -0.646485E-03 0.557E-02 0.01 1.0 T 5 -156.6638456 -0.212548E-03 0.388E-02 0.00 1.0 T 6 -156.6640141 -0.168553E-03 0.317E-03 0.01 3.3 T 7 -156.6640143 -0.123792E-06 0.171E-03 0.01 6.2 T 8 -156.6640144 -0.108335E-06 0.844E-04 0.01 12.5 T 9 -156.6640144 -0.175087E-07 0.339E-04 0.01 31.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8071481 Eh change -0.2013836E-04 Eh gradient norm : 0.0011857 Eh/α predicted -0.8005091E-05 ( -60.25%) displ. norm : 0.2387023 α lambda -0.1438180E-04 maximum displ.: 0.1598708 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -156.6642846 -0.156664E+03 0.326E-02 0.01 0.0 T 2 -156.6637070 0.577596E-03 0.644E-02 0.02 1.0 T 3 -156.6637678 -0.607843E-04 0.599E-02 0.01 1.0 T 4 -156.6642691 -0.501360E-03 0.229E-02 0.01 1.0 T 5 -156.6641824 0.867095E-04 0.292E-02 0.01 1.0 T 6 -156.6642926 -0.110167E-03 0.414E-03 0.01 2.5 T 7 -156.6642939 -0.126800E-05 0.155E-03 0.01 6.8 T 8 -156.6642939 -0.122218E-07 0.674E-04 0.01 15.6 T 9 -156.6642939 -0.140107E-07 0.352E-04 0.01 29.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.8071674 Eh change -0.1928406E-04 Eh gradient norm : 0.0008552 Eh/α predicted -0.7376877E-05 ( -61.75%) displ. norm : 0.2602200 α lambda -0.1654645E-04 maximum displ.: 0.1782060 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -156.6645355 -0.156665E+03 0.343E-02 0.01 0.0 T 2 -156.6641212 0.414271E-03 0.567E-02 0.02 1.0 T 3 -156.6636966 0.424660E-03 0.746E-02 0.02 1.0 T 4 -156.6644029 -0.706296E-03 0.378E-02 0.01 1.0 T 5 -156.6642073 0.195606E-03 0.509E-02 0.01 1.0 T 6 -156.6645409 -0.333588E-03 0.815E-03 0.01 1.3 T 7 -156.6645435 -0.266756E-05 0.146E-03 0.01 7.2 T 8 -156.6645436 -0.685376E-07 0.883E-04 0.01 11.9 T 9 -156.6645436 -0.328504E-07 0.384E-04 0.01 27.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8071898 Eh change -0.2241618E-04 Eh gradient norm : 0.0006648 Eh/α predicted -0.8524209E-05 ( -61.97%) displ. norm : 0.2972730 α lambda -0.1903318E-04 maximum displ.: 0.2069194 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -156.6646858 -0.156665E+03 0.393E-02 0.01 0.0 T 2 -156.6642437 0.442097E-03 0.608E-02 0.01 1.0 T 3 -156.6636200 0.623627E-03 0.840E-02 0.02 1.0 T 4 -156.6640665 -0.446464E-03 0.703E-02 0.01 1.0 T 5 -156.6644116 -0.345120E-03 0.484E-02 0.01 1.0 T 6 -156.6646920 -0.280371E-03 0.111E-02 0.01 1.0 T 7 -156.6646955 -0.347432E-05 0.226E-03 0.01 4.7 T 8 -156.6646958 -0.358459E-06 0.122E-03 0.01 8.7 T 9 -156.6646959 -0.938746E-07 0.442E-04 0.01 23.9 T 10 -156.6646959 -0.234036E-08 0.272E-04 0.01 38.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.8072150 Eh change -0.2514498E-04 Eh gradient norm : 0.0006931 Eh/α predicted -0.9894054E-05 ( -60.65%) displ. norm : 0.2874345 α lambda -0.1756079E-04 maximum displ.: 0.2032695 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -156.6648014 -0.156665E+03 0.382E-02 0.01 0.0 T 2 -156.6646621 0.139248E-03 0.415E-02 0.01 1.0 T 3 -156.6637611 0.901036E-03 0.835E-02 0.02 1.0 T 4 -156.6639821 -0.220974E-03 0.773E-02 0.02 1.0 T 5 -156.6645020 -0.519978E-03 0.494E-02 0.01 1.0 T 6 -156.6648012 -0.299219E-03 0.117E-02 0.01 1.0 T 7 -156.6648062 -0.495309E-05 0.267E-03 0.01 3.9 T 8 -156.6648068 -0.630578E-06 0.128E-03 0.01 8.2 T 9 -156.6648070 -0.125578E-06 0.416E-04 0.01 25.4 T 10 -156.6648070 -0.188720E-09 0.272E-04 0.01 38.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.8072383 Eh change -0.2332372E-04 Eh gradient norm : 0.0007966 Eh/α predicted -0.9107548E-05 ( -60.95%) displ. norm : 0.2585110 α lambda -0.1593665E-04 maximum displ.: 0.1856883 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -156.6648316 -0.156665E+03 0.354E-02 0.01 0.0 T 2 -156.6646780 0.153683E-03 0.428E-02 0.01 1.0 T 3 -156.6644024 0.275563E-03 0.594E-02 0.00 1.0 T 4 -156.6646964 -0.294040E-03 0.363E-02 0.01 1.0 T 5 -156.6639673 0.729157E-03 0.746E-02 0.02 1.0 T 6 -156.6648323 -0.865039E-03 0.911E-03 0.01 1.2 T 7 -156.6648363 -0.403487E-05 0.223E-03 0.01 4.7 T 8 -156.6648368 -0.466575E-06 0.983E-04 0.01 10.7 T 9 -156.6648369 -0.613251E-07 0.355E-04 0.01 29.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8072599 Eh change -0.2160448E-04 Eh gradient norm : 0.0006637 Eh/α predicted -0.8209241E-05 ( -62.00%) displ. norm : 0.2425433 α lambda -0.1552133E-04 maximum displ.: 0.1760651 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.4644438 α energy gain -0.4465919E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9796837007250748E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010088 0.010164 0.010246 0.010369 0.010413 0.010541 0.010813 0.011001 0.011092 0.011274 0.011336 Highest eigenvalues 2.100207 2.135789 2.140032 2.164219 2.170302 2.172608 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -156.6648225 -0.156665E+03 0.339E-02 0.01 0.0 T 2 -156.6646870 0.135479E-03 0.400E-02 0.01 1.0 T 3 -156.6642054 0.481666E-03 0.690E-02 0.01 1.0 T 4 -156.6641781 0.272858E-04 0.660E-02 0.02 1.0 T 5 -156.6644428 -0.264736E-03 0.523E-02 0.01 1.0 T 6 -156.6648252 -0.382415E-03 0.570E-03 0.01 1.8 T 7 -156.6648261 -0.841154E-06 0.177E-03 0.01 6.0 T 8 -156.6648263 -0.275436E-06 0.834E-04 0.01 12.6 T 9 -156.6648264 -0.413521E-07 0.336E-04 0.01 31.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8072811 Eh change -0.2114574E-04 Eh gradient norm : 0.0008175 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0248606 α lambda -0.3788948E-05 maximum displ.: 0.0162398 α in ANC's #1, #14, #11, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -156.6651215 -0.156665E+03 0.417E-03 0.01 0.0 T 2 -156.6651179 0.364700E-05 0.668E-03 0.01 1.6 T 3 -156.6651177 0.145303E-06 0.582E-03 0.01 1.8 T 4 -156.6651187 -0.933947E-06 0.550E-03 0.01 1.9 T 5 -156.6651140 0.462244E-05 0.723E-03 0.01 1.5 T 6 -156.6651206 -0.651515E-05 0.313E-03 0.01 3.4 T 7 -156.6651219 -0.133703E-05 0.491E-04 0.01 21.5 T 8 -156.6651219 -0.115745E-07 0.198E-04 0.01 53.4 T 9 -156.6651219 -0.101286E-08 0.799E-05 0.01 131.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8072864 Eh change -0.5336298E-05 Eh gradient norm : 0.0003210 Eh/α predicted -0.2110023E-05 ( -60.46%) displ. norm : 0.0859403 α lambda -0.1078924E-04 maximum displ.: 0.0507587 α in ANC's #1, #14, #11, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ 1 -156.6653088 -0.156665E+03 0.138E-02 0.01 0.0 T 2 -156.6652395 0.692233E-04 0.242E-02 0.01 1.0 T 3 -156.6651357 0.103887E-03 0.343E-02 0.01 1.0 T 4 -156.6653008 -0.165165E-03 0.127E-02 0.01 1.0 T 5 -156.6652888 0.120093E-04 0.140E-02 0.01 1.0 T 6 -156.6652955 -0.671264E-05 0.114E-02 0.01 1.0 T 7 -156.6653115 -0.160037E-04 0.108E-03 0.01 9.7 T 8 -156.6653115 -0.119229E-07 0.524E-04 0.01 20.1 T 9 -156.6653115 -0.427269E-08 0.178E-04 0.01 59.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8072981 Eh change -0.1168411E-04 Eh gradient norm : 0.0010319 Eh/α predicted -0.5413248E-05 ( -53.67%) displ. norm : 0.0953765 α lambda -0.8173954E-05 maximum displ.: 0.0594113 α in ANC's #1, #14, #11, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ 1 -156.6651339 -0.156665E+03 0.148E-02 0.01 0.0 T 2 -156.6650652 0.686617E-04 0.248E-02 0.01 1.0 T 3 -156.6650695 -0.431471E-05 0.227E-02 0.01 1.0 T 4 -156.6650046 0.649586E-04 0.309E-02 0.01 1.0 T 5 -156.6650617 -0.571693E-04 0.243E-02 0.01 1.0 T 6 -156.6651355 -0.737767E-04 0.383E-03 0.01 2.7 T 7 -156.6651369 -0.137447E-05 0.106E-03 0.01 10.0 T 8 -156.6651369 -0.368519E-07 0.423E-04 0.01 24.9 T 9 -156.6651369 -0.720979E-08 0.195E-04 0.01 54.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073065 Eh change -0.8379614E-05 Eh gradient norm : 0.0010682 Eh/α predicted -0.4111261E-05 ( -50.94%) displ. norm : 0.0957524 α lambda -0.7763142E-05 maximum displ.: 0.0606467 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ 1 -156.6649812 -0.156665E+03 0.171E-02 0.01 0.0 T 2 -156.6643092 0.672049E-03 0.670E-02 0.02 1.0 T 3 -156.6649195 -0.610393E-03 0.234E-02 0.01 1.0 T 4 -156.6649339 -0.143285E-04 0.213E-02 0.00 1.0 T 5 -156.6649544 -0.205660E-04 0.179E-02 0.01 1.0 T 6 -156.6649904 -0.360040E-04 0.290E-03 0.01 3.6 T 7 -156.6649907 -0.293712E-06 0.690E-04 0.01 15.3 T 8 -156.6649907 -0.906695E-08 0.510E-04 0.01 20.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073145 Eh change -0.8030828E-05 Eh gradient norm : 0.0007217 Eh/α predicted -0.3900531E-05 ( -51.43%) displ. norm : 0.0916378 α lambda -0.7867996E-05 maximum displ.: 0.0599335 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ 1 -156.6649580 -0.156665E+03 0.155E-02 0.01 0.0 T 2 -156.6647770 0.181056E-03 0.371E-02 0.01 1.0 T 3 -156.6648933 -0.116361E-03 0.229E-02 0.01 1.0 T 4 -156.6647299 0.163461E-03 0.391E-02 0.01 1.0 T 5 -156.6649566 -0.226723E-03 0.830E-03 0.01 1.3 T 6 -156.6649631 -0.651081E-05 0.457E-03 0.01 2.3 T 7 -156.6649633 -0.221362E-06 0.870E-04 0.01 12.1 T 8 -156.6649633 -0.763265E-08 0.351E-04 0.01 30.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073246 Eh change -0.1009921E-04 Eh gradient norm : 0.0005583 Eh/α predicted -0.3949324E-05 ( -60.89%) displ. norm : 0.1357578 α lambda -0.1229226E-04 maximum displ.: 0.0896187 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 190 .............................. ........................................................................ 1 -156.6648761 -0.156665E+03 0.237E-02 0.01 0.0 T 2 -156.6645688 0.307227E-03 0.497E-02 0.01 1.0 T 3 -156.6646805 -0.111669E-03 0.391E-02 0.01 1.0 T 4 -156.6645311 0.149466E-03 0.497E-02 0.01 1.0 T 5 -156.6648343 -0.303220E-03 0.228E-02 0.01 1.0 T 6 -156.6648816 -0.473076E-04 0.912E-03 0.01 1.2 T 7 -156.6648874 -0.585702E-05 0.145E-03 0.01 7.3 T 8 -156.6648875 -0.495737E-07 0.703E-04 0.01 15.0 T 9 -156.6648875 -0.164769E-07 0.312E-04 0.01 33.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073386 Eh change -0.1402149E-04 Eh gradient norm : 0.0007963 Eh/α predicted -0.6198434E-05 ( -55.79%) displ. norm : 0.1366474 α lambda -0.9690841E-05 maximum displ.: 0.0923424 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 191 .............................. ........................................................................ 1 -156.6649362 -0.156665E+03 0.246E-02 0.01 0.0 T 2 -156.6644438 0.492435E-03 0.601E-02 0.01 1.0 T 3 -156.6647328 -0.289070E-03 0.394E-02 0.01 1.0 T 4 -156.6645668 0.166046E-03 0.515E-02 0.01 1.0 T 5 -156.6649341 -0.367330E-03 0.134E-02 0.01 1.0 T 6 -156.6649463 -0.121630E-04 0.905E-03 0.01 1.2 T 7 -156.6649487 -0.237368E-05 0.131E-03 0.01 8.1 T 8 -156.6649487 -0.215358E-07 0.577E-04 0.01 18.3 T 9 -156.6649487 -0.125996E-07 0.290E-04 0.01 36.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073487 Eh change -0.1010730E-04 Eh gradient norm : 0.0008965 Eh/α predicted -0.4886245E-05 ( -51.66%) displ. norm : 0.0944529 α lambda -0.6057934E-05 maximum displ.: 0.0661039 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 192 .............................. ........................................................................ 1 -156.6651035 -0.156665E+03 0.168E-02 0.01 0.0 T 2 -156.6650557 0.478003E-04 0.238E-02 0.01 1.0 T 3 -156.6650231 0.326159E-04 0.264E-02 0.01 1.0 T 4 -156.6650817 -0.586083E-04 0.158E-02 0.01 1.0 T 5 -156.6648778 0.203878E-03 0.384E-02 0.02 1.0 T 6 -156.6651037 -0.225851E-03 0.614E-03 0.01 1.7 T 7 -156.6651065 -0.278457E-05 0.924E-04 0.01 11.4 T 8 -156.6651065 -0.292575E-07 0.436E-04 0.01 24.2 T 9 -156.6651065 -0.785957E-08 0.210E-04 0.01 50.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073558 Eh change -0.7054079E-05 Eh gradient norm : 0.0006119 Eh/α predicted -0.3042128E-05 ( -56.87%) displ. norm : 0.0767271 α lambda -0.5573022E-05 maximum displ.: 0.0552016 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 193 .............................. ........................................................................ 1 -156.6653127 -0.156665E+03 0.124E-02 0.01 0.0 T 2 -156.6652524 0.602427E-04 0.211E-02 0.01 1.0 T 3 -156.6652317 0.206986E-04 0.235E-02 0.01 1.0 T 4 -156.6652327 -0.959214E-06 0.247E-02 0.01 1.0 T 5 -156.6653083 -0.755802E-04 0.806E-03 0.01 1.3 T 6 -156.6653138 -0.553959E-05 0.253E-03 0.01 4.2 T 7 -156.6653140 -0.245776E-06 0.540E-04 0.01 19.5 T 8 -156.6653140 -0.800080E-08 0.293E-04 0.01 36.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073627 Eh change -0.6939211E-05 Eh gradient norm : 0.0004814 Eh/α predicted -0.2795215E-05 ( -59.72%) displ. norm : 0.0866303 α lambda -0.6343587E-05 maximum displ.: 0.0619490 α in ANC's #1, #2, #16, ... ........................................................................ .............................. CYCLE 194 .............................. ........................................................................ 1 -156.6654158 -0.156665E+03 0.144E-02 0.01 0.0 T 2 -156.6651509 0.264878E-03 0.426E-02 0.02 1.0 T 3 -156.6653703 -0.219380E-03 0.194E-02 0.01 1.0 T 4 -156.6653857 -0.154751E-04 0.181E-02 0.01 1.0 T 5 -156.6653864 -0.644079E-06 0.172E-02 0.01 1.0 T 6 -156.6654184 -0.320331E-04 0.518E-03 0.01 2.0 T 7 -156.6654198 -0.136299E-05 0.569E-04 0.01 18.5 T 8 -156.6654198 -0.107188E-07 0.350E-04 0.01 30.1 T 9 -156.6654198 -0.349615E-08 0.192E-04 0.01 54.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073705 Eh change -0.7784169E-05 Eh gradient norm : 0.0004221 Eh/α predicted -0.3183226E-05 ( -59.11%) displ. norm : 0.0896499 α lambda -0.5467820E-05 maximum displ.: 0.0642236 α in ANC's #1, #2, #16, ... ........................................................................ .............................. CYCLE 195 .............................. ........................................................................ 1 -156.6653376 -0.156665E+03 0.144E-02 0.01 0.0 T 2 -156.6651699 0.167728E-03 0.347E-02 0.02 1.0 T 3 -156.6652684 -0.985003E-04 0.227E-02 0.01 1.0 T 4 -156.6653154 -0.470447E-04 0.176E-02 0.01 1.0 T 5 -156.6653032 0.122069E-04 0.176E-02 0.01 1.0 T 6 -156.6653388 -0.355994E-04 0.417E-03 0.01 2.5 T 7 -156.6653404 -0.158939E-05 0.628E-04 0.01 16.8 T 8 -156.6653404 -0.751362E-08 0.360E-04 0.01 29.3 T 9 -156.6653404 -0.329587E-08 0.162E-04 0.01 65.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073773 Eh change -0.6816447E-05 Eh gradient norm : 0.0004534 Eh/α predicted -0.2748239E-05 ( -59.68%) displ. norm : 0.0858921 α lambda -0.4872099E-05 maximum displ.: 0.0611974 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 196 .............................. ........................................................................ 1 -156.6653180 -0.156665E+03 0.136E-02 0.01 0.0 T 2 -156.6651552 0.162821E-03 0.337E-02 0.02 1.0 T 3 -156.6652729 -0.117677E-03 0.188E-02 0.01 1.0 T 4 -156.6652711 0.174135E-05 0.214E-02 0.01 1.0 T 5 -156.6653005 -0.293539E-04 0.140E-02 0.01 1.0 T 6 -156.6653199 -0.194240E-04 0.309E-03 0.01 3.4 T 7 -156.6653206 -0.668550E-06 0.420E-04 0.01 25.1 T 8 -156.6653206 -0.426809E-08 0.310E-04 0.01 34.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073835 Eh change -0.6206307E-05 Eh gradient norm : 0.0004119 Eh/α predicted -0.2448748E-05 ( -60.54%) displ. norm : 0.0890664 α lambda -0.5013465E-05 maximum displ.: 0.0628896 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 197 .............................. ........................................................................ 1 -156.6653315 -0.156665E+03 0.136E-02 0.01 0.0 T 2 -156.6652460 0.854300E-04 0.253E-02 0.02 1.0 T 3 -156.6652484 -0.236558E-05 0.241E-02 0.01 1.0 T 4 -156.6652676 -0.192437E-04 0.235E-02 0.01 1.0 T 5 -156.6653152 -0.475108E-04 0.135E-02 0.01 1.0 T 6 -156.6653327 -0.175686E-04 0.186E-03 0.01 5.7 T 7 -156.6653329 -0.182747E-06 0.358E-04 0.01 29.5 T 8 -156.6653329 -0.129037E-08 0.223E-04 0.01 47.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073899 Eh change -0.6432835E-05 Eh gradient norm : 0.0003621 Eh/α predicted -0.2516605E-05 ( -60.88%) displ. norm : 0.0922743 α lambda -0.4855591E-05 maximum displ.: 0.0647565 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 198 .............................. ........................................................................ 1 -156.6652651 -0.156665E+03 0.135E-02 0.01 0.0 T 2 -156.6652309 0.342385E-04 0.173E-02 0.01 1.0 T 3 -156.6651243 0.106600E-03 0.306E-02 0.01 1.0 T 4 -156.6651503 -0.259885E-04 0.291E-02 0.01 1.0 T 5 -156.6652586 -0.108314E-03 0.941E-03 0.01 1.1 T 6 -156.6652659 -0.734337E-05 0.127E-03 0.01 8.3 T 7 -156.6652660 -0.881181E-07 0.498E-04 0.01 21.2 T 8 -156.6652660 -0.398754E-08 0.238E-04 0.01 44.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8073960 Eh change -0.6015774E-05 Eh gradient norm : 0.0003198 Eh/α predicted -0.2439094E-05 ( -59.46%) displ. norm : 0.0831475 α lambda -0.3743832E-05 maximum displ.: 0.0586703 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 199 .............................. ........................................................................ 1 -156.6652986 -0.156665E+03 0.118E-02 0.01 0.0 T 2 -156.6652808 0.178095E-04 0.141E-02 0.01 1.0 T 3 -156.6652527 0.280963E-04 0.191E-02 0.01 1.0 T 4 -156.6652449 0.774313E-05 0.202E-02 0.02 1.0 T 5 -156.6652514 -0.650882E-05 0.185E-02 0.01 1.0 T 6 -156.6652990 -0.475477E-04 0.318E-03 0.01 3.3 T 7 -156.6652994 -0.474719E-06 0.514E-04 0.01 20.5 T 8 -156.6652995 -0.106698E-07 0.231E-04 0.01 45.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.8074003 Eh change -0.4386325E-05 Eh gradient norm : 0.0003532 Eh/α predicted -0.1879038E-05 ( -57.16%) displ. norm : 0.0553932 α lambda -0.2261417E-05 maximum displ.: 0.0397113 α in ANC's #1, #2, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 199 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0532964 Eh -33.4440 kcal/mol total RMSD : 4.2288419 a0 2.2378 Å total power (kW/mol): -0.7031645 (step) -4.2574 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 32.867 sec optimizer setup ... 0 min, 0.003 sec ( 0.008%) model hessian ... 0 min, 1.141 sec ( 3.471%) ANC generation ... 0 min, 0.064 sec ( 0.194%) coordinate transformation ... 0 min, 0.013 sec ( 0.041%) single point calculation ... 0 min, 31.401 sec ( 95.539%) optimization log ... 0 min, 0.101 sec ( 0.307%) hessian update ... 0 min, 0.014 sec ( 0.043%) rational function ... 0 min, 0.074 sec ( 0.225%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -1.21616445640806 1.05798781749680 5.84038097896369 Mo -2.11707433263613 2.84583214899756 5.73568461125559 N -3.64615677503576 2.28160669617283 6.79164136638593 C -3.48982325922001 2.18055815212682 8.21889846915212 C -2.05324905659750 1.75324752453102 8.50967063970475 N -1.11523568635269 2.61406604519562 7.76686978139129 C 0.16727581785598 1.93072837642746 7.56662701664671 C -0.06097160075089 0.74121826706748 6.63143651048275 C -0.89994934311238 3.87615554372942 8.50011214091190 C -1.03982826064348 5.01184247032425 7.49354618778926 N -2.15726842941936 4.63212140808611 6.67621764403223 H 0.83260549066302 0.57787622823880 6.00218933938306 H -0.21638922980743 -0.18844441450671 7.20895824628209 H 0.84488200757662 2.64496255131954 7.09328601457928 H 0.58762361479206 1.60460947266021 8.52783426364475 H -1.21372849926642 5.96519570870080 8.01140520498219 H -0.11658206160786 5.10674232842594 6.88911825411464 H -1.68462613458180 3.99152388989486 9.25090844225262 H 0.07221878458078 3.87914122103606 9.00221846704338 H -4.17153240169720 1.43599622064496 8.65705765809194 H -3.71196155893715 3.15655191767981 8.69464733419343 H -1.95754132210690 0.72915140617971 8.15118984953017 H -1.83165263162112 1.77927004680740 9.58451957869104 C -4.30178183862302 -5.04284542149921 1.62113586478547 C -3.34022647122849 -4.04197175514315 2.19003614353709 O -2.24080905328934 -4.36119222325661 2.60633780211571 C -3.80712826120033 -2.63226488116393 2.26091672638211 C -4.90058632357606 -2.14937401668134 1.53190742250124 C -5.29124481531453 -0.82861383197917 1.68093062395492 C -4.59911353152383 -0.00047425424690 2.53629792175281 F -5.04374382460802 1.26909584040535 2.68720427001066 C -3.48017477420957 -0.43373391267494 3.27908758470792 C -2.76063925730988 0.46191273434797 4.16049536993729 O -2.95539565049345 1.69678929186622 4.15514397590832 C -1.75377351254663 -0.06445301986121 5.13827058229958 C -3.12022829116832 -1.77840413213265 3.10978892146642 C -8.48923409321148 6.01811246617843 1.04014969561563 C -7.55682756067753 5.23233344375315 1.92595434798513 O -7.51351694053559 4.01446148318048 1.87962275313490 C -6.69666597280163 6.00669669415627 2.85234517440648 C -6.89861968718573 7.37227951712787 3.11396632030785 C -6.06104857489518 8.03060865182806 3.99860430926282 C -5.03700903612334 7.34966253803280 4.61860706195711 F -4.23650098982195 8.05360666032610 5.46229443621594 C -4.79129222974108 5.97877037292068 4.39199796864832 C -3.73620158875875 5.20811027314302 5.01401081818391 O -3.49862622870245 4.03607495224115 4.63518849786391 C -2.89009346571774 5.73501301128593 6.13245167648524 C -5.65730475337468 5.34415311315803 3.48577808332977 C -8.68942304750366 -3.62088852931414 2.95865558573584 C -7.45805001628831 -3.06951300728544 3.62543943006866 O -6.45374849540025 -3.74972897887991 3.76871879359912 C -7.51401780464673 -1.66928102222144 4.09920703513985 C -8.56462146228760 -0.79668804164745 3.78431879925170 C -8.55108719873558 0.49699187458176 4.26889975769970 C -7.50264988330843 0.93211329651921 5.05607541772725 F -7.58257157944371 2.19667695806458 5.53798546115894 C -6.42406515328411 0.09938646069042 5.38983946743606 C -5.23847082727471 0.49356885567680 6.18038423253542 O -4.49710212386800 -0.35221375815910 6.66546077674959 C -4.96255336524417 1.98542684757910 6.32729526908794 C -6.47089082529651 -1.20160789572580 4.89043028890326 H -3.88667416794684 -6.04323477326840 1.71273167511328 H -5.23517806984496 -4.97248062588385 2.17658595529650 H -4.49744802279668 -4.82740014889798 0.57367842686052 H -5.44264902174666 -2.78749046203771 0.85597170445901 H -6.13749083213639 -0.42892565455187 1.14349799420440 H -0.96723603656813 -0.63746000096117 4.61590421297279 H -2.27929917666028 -0.76605397873360 5.81964227802240 H -2.28166886745945 -2.18546084497274 3.65252123964783 H -7.94397473214274 6.79593918032677 0.51193155782999 H -9.26283627776600 6.48381842827201 1.64729844489955 H -8.95811593982280 5.34553639805238 0.32603862597470 H -7.70121605346492 7.91587446310567 2.64688626465792 H -6.19485478505492 9.07966322476941 4.21346088597385 H -2.21952815176259 6.51576919896233 5.72438458274424 H -3.51896666784876 6.22683161793901 6.89671231667364 H -5.50091411503870 4.29408682969271 3.27909865746198 H -9.55588902144378 -3.49188064902119 3.60237458330701 H -8.54422151062479 -4.67780665620642 2.74929616290977 H -8.86869050591145 -3.09310988740153 2.02451084196862 H -9.38432027602816 -1.11440741603283 3.16296530677082 H -9.34785102937740 1.18824314612735 4.04217561830516 H -5.73703682219328 2.39511427843127 7.00170597974945 H -5.10725610596134 2.44481101525931 5.34136768337212 H -5.65618525408396 -1.87099062917061 5.12961543923484 N -0.77799797590267 3.45643609009738 4.68679022725948 N 0.14084036771815 3.81074643866308 3.85133560894849 H 0.12266425934909 4.75843522302453 3.46878109708810 H 0.52839262546671 3.10418651205516 3.22279795938156 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0047 N1-C8=1.4355 N1-C35=1.4289 Mo2-N1=2.0047 Mo2-N3=1.9420 Mo2-N6=2.2766 Mo2-N11=2.0192 Mo2-O34=2.1263 Mo2-O47=2.1299 Mo2-N87=1.8072 N3-Mo2=1.9420 N3-C4=1.4393 N3-C61=1.4270 C4-N3=1.4393 C4-C5=1.5267 C4-H20=1.1005 C4-H21=1.1083 C5-C4=1.5267 C5-N6=1.4740 C5-H22=1.0892 C5-H23=1.0978 N6-Mo2=2.2766 N6-C5=1.4740 N6-C7=1.4669 N6-C9=1.4754 C7-N6=1.4669 C7-C8=1.5302 C7-H14=1.0924 C7-H15=1.0986 C8-N1=1.4355 C8-C7=1.5302 C8-H12=1.1050 C8-H13=1.1054 C9-N6=1.4754 C9-C10=1.5240 C9-H18=1.0921 C9-H19=1.0942 C10-C9=1.5240 C10-N11=1.4356 C10-H16=1.0988 C10-H17=1.1076 N11-Mo2=2.0192 N11-C10=1.4356 N11-C48=1.4315 H12-C8=1.1050 H13-C8=1.1054 H14-C7=1.0924 H15-C7=1.0986 H16-C10=1.0988 H17-C10=1.1076 H18-C9=1.0921 H19-C9=1.0942 H20-C4=1.1005 H21-C4=1.1083 H22-C5=1.0892 H23-C5=1.0978 C24-C25=1.5000 C24-H63=1.0870 C24-H64=1.0884 C24-H65=1.0871 C25-C24=1.5000 C25-O26=1.2182 C25-C27=1.4867 O26-C25=1.2182 C27-C25=1.4867 C27-C28=1.4001 C27-C36=1.3862 C28-C27=1.4001 C28-C29=1.3854 C28-H66=1.0761 C29-C28=1.3854 C29-C30=1.3771 C29-H67=1.0792 C30-C29=1.3771 C30-F31=1.3536 C30-C32=1.4112 F31-C30=1.3536 C32-C30=1.4112 C32-C33=1.4480 C32-C36=1.4023 C33-C32=1.4480 C33-O34=1.2502 C33-C35=1.4990 O34-Mo2=2.1263 O34-C33=1.2502 C35-N1=1.4289 C35-C33=1.4990 C35-H68=1.1045 C35-H69=1.1103 C36-C27=1.3862 C36-C32=1.4023 C36-H70=1.0786 C37-C38=1.5071 C37-H71=1.0869 C37-H72=1.0881 C37-H73=1.0873 C38-C37=1.5071 C38-O39=1.2195 C38-C40=1.4825 O39-C38=1.2195 C40-C38=1.4825 C40-C41=1.4050 C40-C49=1.3858 C41-C40=1.4050 C41-C42=1.3847 C41-H74=1.0760 C42-C41=1.3847 C42-C43=1.3772 C42-H75=1.0792 C43-C42=1.3772 C43-F44=1.3595 C43-C45=1.4111 F44-C43=1.3595 C45-C43=1.4111 C45-C46=1.4471 C45-C49=1.4050 C46-C45=1.4471 C46-O47=1.2544 C46-C48=1.4981 O47-Mo2=2.1299 O47-C46=1.2544 C48-N11=1.4315 C48-C46=1.4981 C48-H76=1.1071 C48-H77=1.1052 C49-C40=1.3858 C49-C45=1.4050 C49-H78=1.0816 C50-C51=1.5050 C50-H79=1.0871 C50-H80=1.0872 C50-H81=1.0878 C51-C50=1.5050 C51-O52=1.2214 C51-C53=1.4793 O52-C51=1.2214 C53-C51=1.4793 C53-C54=1.4015 C53-C62=1.3903 C54-C53=1.4015 C54-C55=1.3815 C54-H82=1.0765 C55-C54=1.3815 C55-C56=1.3814 C55-H83=1.0789 C56-C55=1.3814 C56-F57=1.3556 C56-C58=1.4029 F57-C56=1.3556 C58-C56=1.4029 C58-C59=1.4785 C58-C62=1.3943 C59-C58=1.4785 C59-O60=1.2249 C59-C61=1.5243 O60-C59=1.2249 C61-N3=1.4270 C61-C59=1.5243 C61-H84=1.1057 C61-H85=1.0973 C62-C53=1.3903 C62-C58=1.3943 C62-H86=1.0812 H63-C24=1.0870 H64-C24=1.0884 H65-C24=1.0871 H66-C28=1.0761 H67-C29=1.0792 H68-C35=1.1045 H69-C35=1.1103 H70-C36=1.0786 H71-C37=1.0869 H72-C37=1.0881 H73-C37=1.0873 H74-C41=1.0760 H75-C42=1.0792 H76-C48=1.1071 H77-C48=1.1052 H78-C49=1.0816 H79-C50=1.0871 H80-C50=1.0872 H81-C50=1.0878 H82-C54=1.0765 H83-C55=1.0789 H84-C61=1.1057 H85-C61=1.0973 H86-C62=1.0812 N87-Mo2=1.8072 N87-N88=1.2914 N88-N87=1.2914 N88-H89=1.0222 N88-H90=1.0220 H89-N88=1.0222 H90-N88=1.0220 C H Rav=1.0921 sigma=0.0106 Rmin=1.0760 Rmax=1.1103 36 C C Rav=1.4400 sigma=0.0543 Rmin=1.3771 Rmax=1.5302 33 N H Rav=1.0221 sigma=0.0001 Rmin=1.0220 Rmax=1.0222 2 N C Rav=1.4460 sigma=0.0189 Rmin=1.4270 Rmax=1.4754 9 N N Rav=1.2914 sigma=0.0000 Rmin=1.2914 Rmax=1.2914 1 O C Rav=1.2314 sigma=0.0150 Rmin=1.2182 Rmax=1.2544 6 F C Rav=1.3562 sigma=0.0024 Rmin=1.3536 Rmax=1.3595 3 Mo N Rav=2.0100 sigma=0.1529 Rmin=1.8072 Rmax=2.2766 5 Mo O Rav=2.1281 sigma=0.0018 Rmin=2.1263 Rmax=2.1299 2 selected bond angles (degree) -------------------- C8-N1-Mo2=125.96 C35-N1-Mo2=120.38 C35-N1-C8=113.59 N3-Mo2-N1= 93.80 N6-Mo2-N1= 70.42 N6-Mo2-N3= 80.32 N11-Mo2-N1=140.68 N11-Mo2-N3= 89.32 N11-Mo2-N6= 71.53 O34-Mo2-N1= 74.58 O34-Mo2-N3= 86.37 O34-Mo2-N6=141.41 O34-Mo2-N11=144.73 O47-Mo2-N1=144.77 O47-Mo2-N3= 86.13 O47-Mo2-N6=143.45 O47-Mo2-N11= 74.54 O47-Mo2-O34= 70.26 N87-Mo2-N1= 89.92 N87-Mo2-N3=175.66 N87-Mo2-N6=103.07 N87-Mo2-N11= 89.21 N87-Mo2-O34= 92.48 N87-Mo2-O47= 89.54 C4-N3-Mo2=118.30 C61-N3-Mo2=127.57 C61-N3-C4=114.10 C5-C4-N3=108.10 H20-C4-N3=112.03 H20-C4-C5=108.52 H21-C4-N3=110.00 H21-C4-C5=110.69 H21-C4-H20=107.50 N6-C5-C4=109.84 H22-C5-C4=106.45 H22-C5-N6=109.11 H23-C5-C4=111.70 H23-C5-N6=110.56 H23-C5-H22=109.07 C5-N6-Mo2=103.24 C7-N6-Mo2=108.08 C7-N6-C5=110.68 C9-N6-Mo2=114.87 C9-N6-C5=110.00 C9-N6-C7=109.80 C8-C7-N6=108.37 H14-C7-N6=107.27 H14-C7-C8=109.63 H15-C7-N6=110.69 H15-C7-C8=111.16 H15-C7-H14=109.62 C7-C8-N1=106.58 H12-C8-N1=111.69 H12-C8-C7=110.02 H13-C8-N1=111.12 H13-C8-C7=110.82 H13-C8-H12=106.67 C10-C9-N6=107.21 H18-C9-N6=109.10 H18-C9-C10=108.02 H19-C9-N6=111.10 H19-C9-C10=112.50 H19-C9-H18=108.82 N11-C10-C9=104.50 H16-C10-C9=110.48 H16-C10-N11=112.00 H17-C10-C9=110.35 H17-C10-N11=111.15 H17-C10-H16=108.35 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=253.39 N3-Mo2-N1-C35= 70.25 N6-Mo2-N1-C8=331.70 N6-Mo2-N1-C35=148.56 N11-Mo2-N1-C8=346.96 N11-Mo2-N1-C35=163.82 O34-Mo2-N1-C8=168.21 O34-Mo2-N1-C35=345.08 O47-Mo2-N1-C8=164.70 O47-Mo2-N1-C35=341.57 N87-Mo2-N1-C8= 75.62 N87-Mo2-N1-C35=252.48 C4-N3-Mo2-N1= 77.20 C4-N3-Mo2-N6= 7.81 C4-N3-Mo2-N11=296.44 C4-N3-Mo2-O34=151.46 C4-N3-Mo2-O47=221.89 C4-N3-Mo2-N87=226.28 C61-N3-Mo2-N1=254.90 C61-N3-Mo2-N6=185.52 C61-N3-Mo2-N11=114.14 C61-N3-Mo2-O34=329.16 C61-N3-Mo2-O47= 39.59 C61-N3-Mo2-N87= 43.98 C5-C4-N3-Mo2=327.17 C5-C4-N3-C61=149.17 H20-C4-N3-Mo2=207.65 H20-C4-N3-C61= 29.65 H21-C4-N3-Mo2= 88.14 H21-C4-N3-C61=270.14 N6-C5-C4-N3= 49.81 N6-C5-C4-H20=171.52 N6-C5-C4-H21=289.26 H22-C5-C4-N3=291.82 H22-C5-C4-H20= 53.53 H22-C5-C4-H21=171.27 H23-C5-C4-N3=172.85 H23-C5-C4-H20=294.56 H23-C5-C4-H21= 52.31 C5-N6-Mo2-N1=281.60 C5-N6-Mo2-N3= 19.19 C5-N6-Mo2-N11=111.73 C5-N6-Mo2-O34=307.66 C5-N6-Mo2-O47= 89.01 C5-N6-Mo2-N87=196.42 C7-N6-Mo2-N1= 38.88 C7-N6-Mo2-N3=136.48 C7-N6-Mo2-N11=229.01 C7-N6-Mo2-O34= 64.94 C7-N6-Mo2-O47=206.29 C7-N6-Mo2-N87=313.71 C9-N6-Mo2-N1=161.85 C9-N6-Mo2-N3=259.44 C9-N6-Mo2-N11=351.97 C9-N6-Mo2-O34=187.90 C9-N6-Mo2-O47=329.26 C9-N6-Mo2-N87= 76.67 Mo2-N6-C5-C4=318.92 Mo2-N6-C5-H22= 75.25 Mo2-N6-C5-H23=195.20 C7-N6-C5-C4=203.48 C7-N6-C5-H22=319.81 C7-N6-C5-H23= 79.76 C9-N6-C5-C4= 81.97 C9-N6-C5-H22=198.30 C9-N6-C5-H23=318.25 C8-C7-N6-Mo2=314.25 C8-C7-N6-C5= 66.63 C8-C7-N6-C9=188.26 H14-C7-N6-Mo2= 72.54 H14-C7-N6-C5=184.92 H14-C7-N6-C9=306.55 H15-C7-N6-Mo2=192.11 H15-C7-N6-C5=304.49 H15-C7-N6-C9= 66.11 C7-C8-N1-Mo2= 10.89 C7-C8-N1-C35=193.84 H12-C8-N1-Mo2=250.71 H12-C8-N1-C35= 73.66 H13-C8-N1-Mo2=131.72 H13-C8-N1-C35=314.67 N1-C8-C7-N6= 25.49 N1-C8-C7-H14=268.71 N1-C8-C7-H15=147.35 H12-C8-C7-N6=146.75 H12-C8-C7-H14= 29.97 H12-C8-C7-H15=268.60 H13-C8-C7-N6=264.47 H13-C8-C7-H14=147.69 H13-C8-C7-H15= 26.32 C10-C9-N6-Mo2=343.26 C10-C9-N6-C5=227.32 C10-C9-N6-C7=105.29 H18-C9-N6-Mo2=100.00 H18-C9-N6-C5=344.07 H18-C9-N6-C7=222.03 H19-C9-N6-Mo2=219.97 H19-C9-N6-C5=104.04 H19-C9-N6-C7=342.00 N11-C10-C9-N6= 41.11 N11-C10-C9-H18=283.66 N11-C10-C9-H19=163.53 H16-C10-C9-N6=161.74 H16-C10-C9-H18= 44.30 H16-C10-C9-H19=284.17 H17-C10-C9-N6=281.54 H17-C10-C9-H18=164.09 H17-C10-C9-H19= 43.96 CMA Distance (Angstroems) --------------------------- R(CMA): 4.3377 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 251 : : # shells 143 : : # electrons 275 : : 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 -156.6652995 -0.156665E+03 0.145E-04 0.01 0.0 T 2 -156.6652994 0.621017E-08 0.286E-04 0.01 36.9 T 3 -156.6652995 -0.109259E-08 0.213E-04 0.01 49.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8332417 -22.6737 ... ... ... ... 132 2.0000 -0.3886953 -10.5769 133 2.0000 -0.3817881 -10.3890 134 2.0000 -0.3463340 -9.4242 135 2.0000 -0.3313218 -9.0157 136 2.0000 -0.3286264 -8.9424 137 2.0000 -0.3206098 -8.7242 138 0.5216 -0.2978153 -8.1040 (HOMO) 139 0.4109 -0.2973910 -8.0924 (LUMO) 140 0.0676 -0.2952402 -8.0339 141 0.0000 -0.2825135 -7.6876 142 -0.2815713 -7.6619 143 -0.2798917 -7.6162 ... ... ... 251 1.4394479 39.1694 ------------------------------------------------------------- HL-Gap 0.0004243 Eh 0.0115 eV Fermi-level -0.3035998 Eh -8.2614 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.440%) Dispersion ... 0 min, 0.002 sec ( 2.185%) classical contributions ... 0 min, 0.000 sec ( 0.206%) integral evaluation ... 0 min, 0.010 sec ( 11.466%) iterations ... 0 min, 0.035 sec ( 38.550%) molecular gradient ... 0 min, 0.039 sec ( 43.595%) printout ... 0 min, 0.001 sec ( 1.497%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.807400341104 Eh :: :: total w/o Gsasa/hb -154.767982616570 Eh :: :: gradient norm 0.000359787463 Eh/a0 :: :: HOMO-LUMO gap 0.011546985084 eV :: ::.................................................:: :: SCC energy -156.665299450651 Eh :: :: -> isotropic ES 0.293532854078 Eh :: :: -> anisotropic ES 0.003660821995 Eh :: :: -> anisotropic XC 0.052025416617 Eh :: :: -> dispersion -0.135999106470 Eh :: :: -> Gsolv -0.069928649154 Eh :: :: -> Gelec -0.030510924620 Eh :: :: -> Gsasa -0.043941604406 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.853131486851 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 51.18 min estimated wall time 4.27 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.84 16.61 17.99 22.50 26.85 28.52 eigval : 30.04 36.78 44.21 47.56 53.13 58.98 eigval : 61.55 71.34 78.12 80.71 85.38 91.16 eigval : 95.08 98.71 103.60 108.35 111.12 122.87 eigval : 132.08 133.99 140.57 146.06 160.44 164.62 eigval : 172.26 189.13 191.82 197.66 199.74 202.95 eigval : 211.53 212.74 221.66 226.43 229.10 240.32 eigval : 248.91 269.71 277.28 281.54 285.29 292.76 eigval : 298.12 303.66 314.56 318.17 323.31 325.28 eigval : 328.14 332.89 343.23 352.75 367.47 375.31 eigval : 377.65 383.17 388.30 394.86 413.14 422.38 eigval : 427.20 432.60 446.30 448.02 451.12 453.92 eigval : 461.84 463.26 468.46 475.04 494.21 498.96 eigval : 503.44 505.41 514.42 518.84 532.21 538.38 eigval : 549.01 557.34 561.91 565.86 569.69 579.25 eigval : 602.38 604.32 607.40 628.12 630.93 641.57 eigval : 649.22 658.97 664.24 667.03 693.33 702.22 eigval : 714.99 781.12 791.43 797.84 800.89 802.10 eigval : 803.86 814.36 864.21 866.27 869.19 869.84 eigval : 880.18 887.52 889.98 891.22 892.16 896.62 eigval : 901.28 906.16 907.31 913.92 951.58 969.63 eigval : 977.58 984.06 985.48 987.95 990.06 995.56 eigval : 998.57 1003.28 1008.90 1031.31 1043.15 1048.77 eigval : 1057.39 1078.99 1085.11 1089.90 1093.41 1096.61 eigval : 1102.45 1108.28 1109.97 1116.76 1124.80 1130.70 eigval : 1137.14 1145.20 1147.02 1147.04 1163.14 1176.17 eigval : 1182.02 1182.73 1186.36 1191.86 1194.79 1204.57 eigval : 1207.41 1212.25 1216.03 1222.58 1226.99 1228.88 eigval : 1231.80 1234.15 1237.68 1241.92 1245.53 1252.72 eigval : 1254.87 1265.04 1290.16 1298.16 1305.20 1317.52 eigval : 1325.97 1327.86 1333.15 1337.85 1340.21 1342.23 eigval : 1342.67 1344.02 1352.74 1356.05 1358.34 1364.96 eigval : 1372.65 1381.89 1387.37 1417.65 1424.50 1426.19 eigval : 1432.12 1440.86 1441.19 1442.17 1444.51 1446.64 eigval : 1449.93 1451.10 1452.05 1452.60 1453.67 1454.90 eigval : 1455.44 1465.87 1472.05 1477.61 1488.69 1499.78 eigval : 1502.20 1503.73 1507.17 1534.22 1547.38 1553.66 eigval : 1620.68 1636.08 1657.86 1676.09 2721.76 2742.49 eigval : 2748.72 2753.28 2763.18 2789.48 2799.20 2801.44 eigval : 2813.97 2865.06 2882.50 2890.76 2898.27 2903.76 eigval : 2938.80 2967.82 2970.99 3012.81 3022.31 3025.26 eigval : 3028.33 3030.70 3035.59 3037.88 3051.05 3051.83 eigval : 3052.84 3078.94 3085.80 3099.05 3101.72 3104.83 eigval : 3107.71 3126.49 3129.43 3129.86 3169.52 3179.04 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8332423 -22.6737 ... ... ... ... 126 2.0000 -0.4107674 -11.1775 127 2.0000 -0.4102469 -11.1634 128 2.0000 -0.4020979 -10.9416 129 2.0000 -0.3993517 -10.8669 130 2.0000 -0.3972044 -10.8085 131 2.0000 -0.3947222 -10.7409 132 2.0000 -0.3886954 -10.5769 133 2.0000 -0.3817878 -10.3890 134 2.0000 -0.3463338 -9.4242 135 2.0000 -0.3313215 -9.0157 136 2.0000 -0.3286262 -8.9424 137 2.0000 -0.3206097 -8.7242 138 0.5217 -0.2978154 -8.1040 (HOMO) 139 0.4107 -0.2973900 -8.0924 (LUMO) 140 0.0677 -0.2952410 -8.0339 141 0.0000 -0.2825142 -7.6876 142 -0.2815709 -7.6619 143 -0.2798916 -7.6162 144 -0.2310447 -6.2870 145 -0.2268929 -6.1741 146 -0.2230726 -6.0701 147 -0.2159753 -5.8770 148 -0.2045932 -5.5673 149 -0.1928329 -5.2472 ... ... ... 251 1.4394483 39.1694 ------------------------------------------------------------- HL-Gap 0.0004255 Eh 0.0116 eV Fermi-level -0.3035996 Eh -8.2614 eV # Z covCN q C6AA α(0) 1 7 N 2.687 -0.292 27.527 7.792 2 42 Mo 6.567 0.750 348.791 38.412 3 7 N 2.678 -0.328 28.440 7.920 4 6 C 3.883 0.036 19.918 6.345 5 6 C 3.849 -0.016 20.829 6.492 6 7 N 3.507 -0.072 22.634 7.066 7 6 C 3.810 -0.022 20.963 6.517 8 6 C 3.791 0.015 20.340 6.423 9 6 C 3.787 -0.023 20.993 6.526 10 6 C 3.831 0.008 20.420 6.430 11 7 N 2.691 -0.294 27.583 7.800 12 1 H 0.922 0.046 2.365 2.405 13 1 H 0.922 0.036 2.509 2.477 14 1 H 0.924 0.091 1.872 2.140 15 1 H 0.923 0.073 2.049 2.238 16 1 H 0.923 0.056 2.250 2.346 17 1 H 0.922 0.048 2.346 2.395 18 1 H 0.924 0.082 1.955 2.187 19 1 H 0.924 0.077 2.011 2.217 20 1 H 0.923 0.024 2.669 2.555 21 1 H 0.922 0.026 2.638 2.540 22 1 H 0.925 0.092 1.864 2.135 23 1 H 0.924 0.059 2.215 2.327 24 6 C 3.754 -0.145 23.359 6.892 25 6 C 2.820 0.241 22.982 7.855 26 8 O 0.857 -0.413 21.949 6.281 27 6 C 2.966 -0.012 28.310 8.727 28 6 C 2.922 -0.034 28.854 8.809 29 6 C 2.912 -0.051 29.255 8.869 30 6 C 2.788 0.166 24.415 8.094 31 9 F 0.787 -0.233 11.586 4.021 32 6 C 2.960 -0.033 28.819 8.805 33 6 C 2.956 0.191 23.931 8.024 34 8 O 1.615 -0.295 18.941 5.874 35 6 C 3.830 0.010 20.385 6.424 36 6 C 2.934 -0.026 28.649 8.778 37 6 C 3.753 -0.142 23.298 6.883 38 6 C 2.819 0.234 23.096 7.874 39 8 O 0.857 -0.422 22.122 6.306 40 6 C 2.964 -0.020 28.510 8.758 41 6 C 2.922 -0.042 29.038 8.837 42 6 C 2.912 -0.047 29.165 8.856 43 6 C 2.784 0.154 24.643 8.131 44 9 F 0.786 -0.244 11.702 4.041 45 6 C 2.960 -0.031 28.772 8.798 46 6 C 2.938 0.186 24.030 8.040 47 8 O 1.614 -0.307 19.157 5.907 48 6 C 3.815 0.010 20.401 6.429 49 6 C 2.936 -0.011 28.293 8.723 50 6 C 3.754 -0.144 23.338 6.889 51 6 C 2.819 0.233 23.132 7.880 52 8 O 0.857 -0.425 22.194 6.316 53 6 C 2.965 -0.022 28.553 8.765 54 6 C 2.923 -0.033 28.819 8.804 55 6 C 2.914 -0.043 29.067 8.841 56 6 C 2.786 0.165 24.439 8.098 57 9 F 0.787 -0.243 11.686 4.038 58 6 C 2.961 -0.041 29.005 8.834 59 6 C 2.819 0.216 23.451 7.935 60 8 O 0.857 -0.425 22.196 6.317 61 6 C 3.807 0.029 20.089 6.380 62 6 C 2.939 -0.010 28.276 8.721 63 1 H 0.925 0.069 2.097 2.264 64 1 H 0.925 0.094 1.845 2.124 65 1 H 0.925 0.081 1.968 2.194 66 1 H 0.926 0.070 2.085 2.258 67 1 H 0.926 0.066 2.133 2.284 68 1 H 0.923 0.053 2.287 2.365 69 1 H 0.922 0.063 2.160 2.299 70 1 H 0.926 0.067 2.118 2.276 71 1 H 0.925 0.077 2.012 2.218 72 1 H 0.925 0.081 1.966 2.193 73 1 H 0.925 0.067 2.114 2.274 74 1 H 0.926 0.070 2.087 2.259 75 1 H 0.926 0.072 2.069 2.249 76 1 H 0.922 0.068 2.112 2.273 77 1 H 0.922 0.062 2.170 2.304 78 1 H 0.925 0.070 2.089 2.260 79 1 H 0.925 0.079 1.994 2.208 80 1 H 0.925 0.072 2.062 2.246 81 1 H 0.925 0.084 1.936 2.176 82 1 H 0.926 0.078 1.999 2.211 83 1 H 0.926 0.073 2.058 2.243 84 1 H 0.922 0.033 2.544 2.494 85 1 H 0.924 0.063 2.164 2.300 86 1 H 0.925 0.065 2.137 2.286 87 7 N 1.837 -0.307 28.802 7.953 88 7 N 2.718 -0.097 23.138 7.144 89 1 H 0.859 0.159 1.342 1.815 90 1 H 0.859 0.160 1.332 1.808 Mol. C6AA /au·bohr⁶ : 102654.650476 Mol. C8AA /au·bohr⁸ : 2754631.114515 Mol. α(0) /au : 501.517065 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 3.207 -- 35 C 1.027 8 C 1.017 2 Mo 0.900 2 42 Mo 6.885 -- 87 N 1.542 1 N 0.900 11 N 0.898 3 N 0.839 47 O 0.541 34 O 0.536 6 N 0.521 88 N 0.213 3 7 N 3.189 -- 61 C 1.038 4 C 1.019 2 Mo 0.839 87 N 0.111 4 6 C 3.992 -- 3 N 1.019 5 C 0.989 20 H 0.964 21 H 0.942 5 6 C 3.964 -- 4 C 0.989 23 H 0.965 6 N 0.963 22 H 0.948 6 7 N 3.549 -- 7 C 0.971 9 C 0.963 5 C 0.963 2 Mo 0.521 7 6 C 3.965 -- 8 C 0.986 6 N 0.971 15 H 0.963 14 H 0.952 8 6 C 3.989 -- 1 N 1.017 7 C 0.986 13 H 0.956 12 H 0.951 9 6 C 3.962 -- 10 C 0.987 6 N 0.963 19 H 0.963 18 H 0.959 10 6 C 3.988 -- 11 N 1.015 9 C 0.987 16 H 0.961 17 H 0.933 11 7 N 3.198 -- 48 C 1.024 10 C 1.015 2 Mo 0.898 12 1 H 0.996 -- 8 C 0.951 13 1 H 0.997 -- 8 C 0.956 14 1 H 0.991 -- 7 C 0.952 15 1 H 0.994 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.961 17 1 H 0.995 -- 10 C 0.933 18 1 H 0.993 -- 9 C 0.959 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.997 -- 4 C 0.964 21 1 H 0.998 -- 4 C 0.942 22 1 H 0.991 -- 5 C 0.948 23 1 H 0.996 -- 5 C 0.965 24 6 C 3.991 -- 25 C 1.018 63 H 0.982 65 H 0.952 64 H 0.949 25 6 C 3.905 -- 26 O 1.784 27 C 1.023 24 C 1.018 26 8 O 2.013 -- 25 C 1.784 27 6 C 3.979 -- 36 C 1.431 28 C 1.338 25 C 1.023 28 6 C 3.871 -- 29 C 1.425 27 C 1.338 66 H 0.964 29 6 C 3.982 -- 30 C 1.427 28 C 1.425 67 H 0.965 30 6 C 3.805 -- 29 C 1.427 32 C 1.269 31 F 0.950 31 9 F 1.081 -- 30 C 0.950 32 6 C 3.944 -- 36 C 1.335 30 C 1.269 33 C 1.118 33 6 C 3.813 -- 34 O 1.499 32 C 1.118 35 C 0.986 34 8 O 2.286 -- 33 C 1.499 2 Mo 0.536 35 6 C 3.992 -- 1 N 1.027 33 C 0.986 68 H 0.931 69 H 0.910 36 6 C 3.938 -- 27 C 1.431 32 C 1.335 70 H 0.960 37 6 C 3.992 -- 38 C 1.009 73 H 0.983 71 H 0.964 72 H 0.953 38 6 C 3.895 -- 39 O 1.774 40 C 1.035 37 C 1.009 39 8 O 2.001 -- 38 C 1.774 40 6 C 3.971 -- 49 C 1.432 41 C 1.322 38 C 1.035 41 6 C 3.848 -- 42 C 1.428 40 C 1.322 74 H 0.965 42 6 C 3.984 -- 43 C 1.430 41 C 1.428 75 H 0.964 43 6 C 3.772 -- 42 C 1.430 45 C 1.265 44 F 0.940 44 9 F 1.056 -- 43 C 0.940 45 6 C 3.938 -- 49 C 1.332 43 C 1.265 46 C 1.126 46 6 C 3.805 -- 47 O 1.475 45 C 1.126 48 C 0.990 47 8 O 2.281 -- 46 C 1.475 2 Mo 0.541 48 6 C 3.990 -- 11 N 1.024 46 C 0.990 77 H 0.929 76 H 0.917 49 6 C 3.954 -- 40 C 1.432 45 C 1.332 78 H 0.958 50 6 C 3.991 -- 51 C 1.012 80 H 0.982 79 H 0.961 81 H 0.953 51 6 C 3.884 -- 52 O 1.755 53 C 1.041 50 C 1.012 52 8 O 1.987 -- 51 C 1.755 53 6 C 3.968 -- 62 C 1.401 54 C 1.339 51 C 1.041 54 6 C 3.907 -- 55 C 1.447 53 C 1.339 82 H 0.963 55 6 C 3.986 -- 54 C 1.447 56 C 1.409 83 H 0.964 56 6 C 3.812 -- 55 C 1.409 58 C 1.304 57 F 0.944 57 9 F 1.067 -- 56 C 0.944 58 6 C 3.957 -- 62 C 1.386 56 C 1.304 59 C 1.043 59 6 C 3.867 -- 60 O 1.730 58 C 1.043 61 C 0.963 60 8 O 1.973 -- 59 C 1.730 61 6 C 3.993 -- 3 N 1.038 59 C 0.963 84 H 0.927 85 H 0.921 62 6 C 3.979 -- 53 C 1.401 58 C 1.386 86 H 0.961 63 1 H 0.995 -- 24 C 0.982 64 1 H 0.991 -- 24 C 0.949 65 1 H 0.993 -- 24 C 0.952 66 1 H 0.995 -- 28 C 0.964 67 1 H 0.994 -- 29 C 0.965 68 1 H 0.989 -- 35 C 0.931 69 1 H 0.985 -- 35 C 0.910 70 1 H 0.995 -- 36 C 0.960 71 1 H 0.993 -- 37 C 0.964 72 1 H 0.992 -- 37 C 0.953 73 1 H 0.995 -- 37 C 0.983 74 1 H 0.995 -- 41 C 0.965 75 1 H 0.994 -- 42 C 0.964 76 1 H 0.982 -- 48 C 0.917 77 1 H 0.986 -- 48 C 0.929 78 1 H 0.995 -- 49 C 0.958 79 1 H 0.992 -- 50 C 0.961 80 1 H 0.994 -- 50 C 0.982 81 1 H 0.991 -- 50 C 0.953 82 1 H 0.993 -- 54 C 0.963 83 1 H 0.994 -- 55 C 0.964 84 1 H 0.992 -- 61 C 0.927 85 1 H 0.994 -- 61 C 0.921 86 1 H 0.996 -- 62 C 0.961 87 7 N 3.131 -- 2 Mo 1.542 88 N 1.288 3 N 0.111 88 7 N 3.394 -- 87 N 1.288 89 H 0.927 90 H 0.926 2 Mo 0.213 89 1 H 0.968 -- 88 N 0.927 90 1 H 0.968 -- 88 N 0.926 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.836 2.776 0.971 full: 1.037 2.935 0.860 8.209 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -12.092 6.667 -13.202 57.796 52.388 25.294 q+dip: -0.486 -1.546 -19.862 45.107 50.664 20.348 full: -0.928 0.730 -23.606 39.303 48.522 24.533 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 803.6798877 center of mass at/Å : -4.1399675 1.8451065 4.6851767 moments of inertia/u·Å² : 0.7236097E+04 0.1068928E+05 0.1474293E+05 rotational constants/cm⁻¹ : 0.2329658E-02 0.1577060E-02 0.1143438E-02 * 80 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0047414 2 42 Mo 3 7 N 1.9420321 3 7 N 4 6 C 1.4393451 4 6 C 5 6 C 1.5267248 5 6 C 6 7 N 1.4739848 6 7 N 7 6 C 1.4669300 1 7 N 8 6 C 1.4354730 7 6 C 8 6 C 1.5302330 6 7 N 9 6 C 1.4754196 9 6 C 10 6 C 1.5239837 2 42 Mo 11 7 N 2.0191701 (max) 10 6 C 11 7 N 1.4355790 8 6 C 12 1 H 1.1050398 8 6 C 13 1 H 1.1054225 7 6 C 14 1 H 1.0923976 7 6 C 15 1 H 1.0986198 10 6 C 16 1 H 1.0987729 10 6 C 17 1 H 1.1075752 9 6 C 18 1 H 1.0921185 9 6 C 19 1 H 1.0941804 4 6 C 20 1 H 1.1004924 4 6 C 21 1 H 1.1082628 5 6 C 22 1 H 1.0892390 5 6 C 23 1 H 1.0977625 25 6 C 26 8 O 1.2181657 27 6 C 28 6 C 1.4001032 28 6 C 29 6 C 1.3853627 29 6 C 30 6 C 1.3771399 30 6 C 32 6 C 1.4111962 33 6 C 34 8 O 1.2501516 1 7 N 35 6 C 1.4289354 33 6 C 35 6 C 1.4989611 27 6 C 36 6 C 1.3861797 32 6 C 36 6 C 1.4022703 38 6 C 39 8 O 1.2195224 40 6 C 41 6 C 1.4050081 41 6 C 42 6 C 1.3847409 42 6 C 43 6 C 1.3772249 43 6 C 45 6 C 1.4110543 46 6 C 47 8 O 1.2544383 11 7 N 48 6 C 1.4314623 40 6 C 49 6 C 1.3858114 45 6 C 49 6 C 1.4049739 51 6 C 52 8 O 1.2214109 53 6 C 54 6 C 1.4015497 54 6 C 55 6 C 1.3815245 55 6 C 56 6 C 1.3813752 56 6 C 58 6 C 1.4029176 59 6 C 60 8 O 1.2248573 3 7 N 61 6 C 1.4269689 53 6 C 62 6 C 1.3902757 58 6 C 62 6 C 1.3943417 24 6 C 63 1 H 1.0869606 24 6 C 64 1 H 1.0884414 24 6 C 65 1 H 1.0871381 28 6 C 66 1 H 1.0760641 29 6 C 67 1 H 1.0792206 35 6 C 68 1 H 1.1044660 35 6 C 69 1 H 1.1102652 36 6 C 70 1 H 1.0786267 37 6 C 71 1 H 1.0868932 37 6 C 72 1 H 1.0881049 37 6 C 73 1 H 1.0872735 41 6 C 74 1 H 1.0760206 42 6 C 75 1 H 1.0791585 48 6 C 76 1 H 1.1071391 48 6 C 77 1 H 1.1051975 49 6 C 78 1 H 1.0815793 50 6 C 79 1 H 1.0870974 50 6 C 80 1 H 1.0871941 50 6 C 81 1 H 1.0878023 54 6 C 82 1 H 1.0765371 55 6 C 83 1 H 1.0789184 61 6 C 84 1 H 1.1056665 61 6 C 85 1 H 1.0972812 62 6 C 86 1 H 1.0812161 2 42 Mo 87 7 N 1.8072473 87 7 N 88 7 N 1.2914273 88 7 N 89 1 H 1.0221509 88 7 N 90 1 H 1.0219997 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0920596 1.1102652 1.0760206 6 C 6 C 22 1.4164978 1.5302330 1.3771399 1 H 7 N 2 1.0220753 1.0221509 1.0219997 6 C 7 N 9 1.4460109 1.4754196 1.4269689 7 N 7 N 1 1.2914273 1.2914273 1.2914273 6 C 8 O 6 1.2314244 1.2544383 1.2181657 7 N 42 Mo 4 1.9432977 2.0191701 1.8072473 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.84 16.61 17.99 22.50 26.85 28.52 eigval : 30.04 36.78 44.21 47.56 53.13 58.98 eigval : 61.55 71.34 78.12 80.71 85.38 91.16 eigval : 95.08 98.71 103.60 108.35 111.12 122.87 eigval : 132.08 133.99 140.57 146.06 160.44 164.62 eigval : 172.26 189.13 191.82 197.66 199.74 202.95 eigval : 211.53 212.74 221.66 226.43 229.10 240.32 eigval : 248.91 269.71 277.28 281.54 285.29 292.76 eigval : 298.12 303.66 314.56 318.17 323.31 325.28 eigval : 328.14 332.89 343.23 352.75 367.47 375.31 eigval : 377.65 383.17 388.30 394.86 413.14 422.38 eigval : 427.20 432.60 446.30 448.02 451.12 453.92 eigval : 461.84 463.26 468.46 475.04 494.21 498.96 eigval : 503.44 505.41 514.42 518.84 532.21 538.38 eigval : 549.01 557.34 561.91 565.86 569.69 579.25 eigval : 602.38 604.32 607.40 628.12 630.93 641.57 eigval : 649.22 658.97 664.24 667.03 693.33 702.22 eigval : 714.99 781.12 791.43 797.84 800.89 802.10 eigval : 803.86 814.36 864.21 866.27 869.19 869.84 eigval : 880.18 887.52 889.98 891.22 892.16 896.62 eigval : 901.28 906.16 907.31 913.92 951.58 969.63 eigval : 977.58 984.06 985.48 987.95 990.06 995.56 eigval : 998.57 1003.28 1008.90 1031.31 1043.15 1048.77 eigval : 1057.39 1078.99 1085.11 1089.90 1093.41 1096.61 eigval : 1102.45 1108.28 1109.97 1116.76 1124.80 1130.70 eigval : 1137.14 1145.20 1147.02 1147.04 1163.14 1176.17 eigval : 1182.02 1182.73 1186.36 1191.86 1194.79 1204.57 eigval : 1207.41 1212.25 1216.03 1222.58 1226.99 1228.88 eigval : 1231.80 1234.15 1237.68 1241.92 1245.53 1252.72 eigval : 1254.87 1265.04 1290.16 1298.16 1305.20 1317.52 eigval : 1325.97 1327.86 1333.15 1337.85 1340.21 1342.23 eigval : 1342.67 1344.02 1352.74 1356.05 1358.34 1364.96 eigval : 1372.65 1381.89 1387.37 1417.65 1424.50 1426.19 eigval : 1432.12 1440.86 1441.19 1442.17 1444.51 1446.64 eigval : 1449.93 1451.10 1452.05 1452.60 1453.67 1454.90 eigval : 1455.44 1465.87 1472.05 1477.61 1488.69 1499.78 eigval : 1502.20 1503.73 1507.17 1534.22 1547.38 1553.66 eigval : 1620.68 1636.08 1657.86 1676.09 2721.76 2742.49 eigval : 2748.72 2753.28 2763.18 2789.48 2799.20 2801.44 eigval : 2813.97 2865.06 2882.50 2890.76 2898.27 2903.76 eigval : 2938.80 2967.82 2970.99 3012.81 3022.31 3025.26 eigval : 3028.33 3030.70 3035.59 3037.88 3051.05 3051.83 eigval : 3052.84 3078.94 3085.80 3099.05 3101.72 3104.83 eigval : 3107.71 3126.49 3129.43 3129.86 3169.52 3179.04 reduced masses (amu) 1: 16.25 2: 15.80 3: 22.33 4: 19.31 5: 15.12 6: 25.05 7: 15.64 8: 13.22 9: 13.67 10: 12.25 11: 14.48 12: 12.22 13: 13.27 14: 13.31 15: 13.66 16: 16.33 17: 14.23 18: 12.64 19: 14.54 20: 15.16 21: 11.91 22: 12.05 23: 13.62 24: 12.79 25: 15.66 26: 14.00 27: 14.58 28: 12.77 29: 16.86 30: 17.00 31: 15.75 32: 10.83 33: 10.25 34: 12.29 35: 16.78 36: 20.35 37: 17.56 38: 15.87 39: 2.76 40: 10.57 41: 9.38 42: 12.49 43: 15.46 44: 14.96 45: 16.62 46: 14.73 47: 13.60 48: 13.38 49: 13.24 50: 14.31 51: 16.43 52: 14.47 53: 18.32 54: 16.14 55: 19.13 56: 16.51 57: 13.70 58: 15.61 59: 17.14 60: 13.26 61: 14.46 62: 14.03 63: 12.37 64: 14.39 65: 10.06 66: 11.87 67: 12.36 68: 12.30 69: 11.84 70: 14.01 71: 14.23 72: 12.94 73: 10.79 74: 13.03 75: 11.74 76: 11.39 77: 12.36 78: 12.70 79: 10.75 80: 10.52 81: 19.65 82: 12.92 83: 11.31 84: 10.81 85: 9.99 86: 10.12 87: 10.31 88: 11.03 89: 14.25 90: 12.20 91: 27.49 92: 12.43 93: 12.36 94: 12.60 95: 14.39 96: 10.28 97: 10.19 98: 9.88 99: 9.90 100: 11.49 101: 11.04 102: 11.41 103: 11.66 104: 10.80 105: 10.97 106: 11.00 107: 12.20 108: 12.28 109: 12.19 110: 11.27 111: 12.21 112: 11.08 113: 4.76 114: 7.20 115: 5.16 116: 4.15 117: 10.78 118: 5.93 119: 4.39 120: 5.82 121: 10.98 122: 10.15 123: 4.00 124: 4.57 125: 3.10 126: 3.99 127: 3.93 128: 6.96 129: 7.33 130: 7.09 131: 8.04 132: 8.18 133: 6.71 134: 6.33 135: 6.25 136: 6.53 137: 8.04 138: 6.97 139: 8.54 140: 9.08 141: 9.46 142: 9.89 143: 6.75 144: 7.22 145: 7.08 146: 9.40 147: 9.54 148: 8.20 149: 7.26 150: 8.79 151: 6.70 152: 9.73 153: 8.41 154: 6.68 155: 6.99 156: 6.78 157: 7.26 158: 3.62 159: 3.66 160: 3.64 161: 5.36 162: 6.60 163: 6.61 164: 6.77 165: 7.09 166: 6.94 167: 6.68 168: 8.87 169: 7.66 170: 6.62 171: 6.50 172: 5.71 173: 5.78 174: 4.36 175: 5.75 176: 5.69 177: 5.99 178: 5.62 179: 9.26 180: 7.12 181: 7.82 182: 8.45 183: 3.87 184: 7.41 185: 8.31 186: 5.01 187: 4.35 188: 4.62 189: 4.44 190: 11.86 191: 11.45 192: 11.31 193: 4.81 194: 4.54 195: 3.50 196: 4.47 197: 3.45 198: 10.25 199: 12.32 200: 10.58 201: 10.74 202: 7.50 203: 6.14 204: 4.11 205: 3.21 206: 3.21 207: 7.30 208: 6.32 209: 4.55 210: 3.60 211: 3.87 212: 3.56 213: 2.16 214: 3.84 215: 1.96 216: 2.04 217: 2.09 218: 1.96 219: 5.99 220: 7.16 221: 1.95 222: 11.26 223: 11.59 224: 11.42 225: 2.18 226: 11.89 227: 11.77 228: 11.77 229: 13.00 230: 13.00 231: 13.19 232: 13.24 233: 1.81 234: 1.76 235: 1.75 236: 1.91 237: 1.97 238: 1.72 239: 1.47 240: 1.54 241: 1.42 242: 1.62 243: 1.66 244: 1.73 245: 1.73 246: 1.69 247: 1.75 248: 1.73 249: 1.75 250: 1.73 251: 1.78 252: 1.82 253: 1.87 254: 1.48 255: 1.58 256: 1.58 257: 1.80 258: 1.77 259: 1.81 260: 1.82 261: 1.82 262: 1.82 263: 1.82 264: 1.82 265: 1.82 266: 1.85 267: 1.85 268: 1.85 269: 2.17 270: 1.32 IR intensities (km·mol⁻¹) 1: 5.22 2: 0.36 3: 9.85 4: 2.64 5: 9.51 6: 8.60 7: 2.40 8: 4.87 9: 9.12 10: 18.29 11: 5.27 12: 0.88 13: 21.61 14: 14.94 15: 10.12 16: 17.16 17: 34.83 18: 10.45 19: 1.93 20: 9.38 21: 2.85 22: 43.51 23: 10.28 24: 1.89 25: 34.94 26: 15.96 27: 3.15 28: 18.27 29: 48.30 30: 20.75 31: 75.06 32: 34.90 33: 52.04 34: 10.58 35: 28.78 36: 15.48 37: 27.51 38: 3.70 39: 7.60 40: 16.10 41: 48.90 42: 13.34 43: 2.79 44: 0.68 45: 21.21 46: 13.45 47: 40.25 48: 1.22 49: 27.08 50: 23.46 51: 54.21 52: 22.33 53: 4.26 54: 14.45 55: 80.50 56: 57.55 57: 90.64 58: 13.40 59: 22.51 60: 8.14 61: 23.92 62: 3.11 63: 60.75 64: 33.05 65: 14.10 66: 98.72 67: 13.82 68: 5.53 69:142.39 70: 25.86 71: 11.52 72:112.24 73:188.47 74: 41.18 75: 62.87 76: 54.21 77:101.19 78:183.21 79: 87.23 80: 6.94 81:287.59 82:144.96 83:261.44 84:495.59 85:214.50 86: 58.01 87: 22.55 88: 50.96 89: 67.11 90: 25.29 91:177.67 92:120.96 93: 19.36 94: 32.41 95: 48.21 96: 58.31 97: 16.38 98: 59.90 99: 11.08 100: 28.71 101: 18.68 102: 25.62 103: 41.64 104: 11.59 105: 17.31 106: 4.51 107:127.19 108: 27.71 109: 15.22 110: 68.17 111:265.42 112:119.15 113: 57.80 114: 65.81 115: 29.45 116: 17.21 117:136.69 118: 19.86 119: 31.45 120: 20.56 121: 95.87 122: 67.40 123: 9.24 124: 7.49 125: 28.46 126: 65.54 127: 9.47 128:155.90 129: 5.63 130: 49.36 131:180.74 132:567.22 133:157.25 134: 90.29 135:204.83 136: 95.22 137:134.14 138:258.82 139: 9.42 140:187.35 141: 66.94 142: 61.38 143:241.07 144:303.13 145: 62.68 146: 32.21 147:122.81 148: 35.96 149: 42.27 150: 38.16 151: 83.67 152: 24.95 153:293.91 154:166.96 155: 28.27 156:250.46 157:107.36 158:126.07 159: 35.15 160:****** 161: 65.11 162:312.56 163:****** 164:962.25 165: 74.51 166:351.50 167:274.44 168:543.02 169:347.62 170:154.27 171:748.60 172:549.32 173:201.63 174: 44.05 175: 96.70 176:134.35 177:137.75 178:386.86 179:905.19 180:837.13 181:****** 182:973.01 183:505.30 184:551.10 185:176.04 186:****** 187:212.65 188:636.61 189: 31.00 190: 2.43 191: 62.58 192: 3.56 193: 9.30 194: 53.06 195: 28.40 196: 96.59 197:159.99 198:607.79 199:****** 200:139.74 201: 68.46 202:498.76 203: 38.45 204:386.86 205: 73.60 206: 29.66 207: 44.38 208:238.14 209: 14.20 210:466.72 211:150.53 212: 68.06 213: 28.07 214: 96.44 215: 1.81 216: 8.41 217: 17.76 218: 18.01 219:215.12 220:330.70 221: 25.94 222:653.03 223:****** 224:849.65 225:105.99 226:242.75 227:344.40 228: 21.93 229:835.18 230:****** 231:595.13 232:****** 233: 46.59 234: 95.03 235:220.99 236:137.33 237: 47.66 238: 77.39 239:462.99 240: 78.92 241:534.51 242:102.16 243:593.23 244: 79.06 245:227.11 246:104.71 247:119.34 248: 7.25 249: 24.07 250: 12.07 251: 8.08 252: 14.69 253:179.66 254: 29.11 255:202.23 256: 5.71 257: 18.84 258: 20.41 259: 13.03 260: 25.48 261: 2.33 262: 11.72 263: 90.21 264: 23.22 265: 6.92 266:212.34 267:503.87 268: 67.00 269: 0.43 270: 50.77 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 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 264 : : # 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 14.84 -2.15485 ( 0.77%) -1.41645 ( 99.23%) -1.42213 2 16.61 -2.08804 ( 1.20%) -1.38303 ( 98.80%) -1.39151 3 17.99 -2.04077 ( 1.65%) -1.35938 ( 98.35%) -1.37061 4 22.50 -1.90822 ( 3.94%) -1.29306 ( 96.06%) -1.31730 5 26.85 -1.80356 ( 7.68%) -1.24067 ( 92.32%) -1.28392 6 28.52 -1.76799 ( 9.57%) -1.22286 ( 90.43%) -1.27504 7 30.04 -1.73730 ( 11.52%) -1.20749 ( 88.48%) -1.26855 8 36.78 -1.61765 ( 22.64%) -1.14754 ( 77.36%) -1.25397 9 44.21 -1.50892 ( 37.93%) -1.09301 ( 62.07%) -1.25078 10 47.56 -1.46575 ( 45.02%) -1.07133 ( 54.98%) -1.24891 11 53.13 -1.40054 ( 56.04%) -1.03857 ( 43.96%) -1.24141 12 58.98 -1.33900 ( 65.94%) -1.00761 ( 34.06%) -1.22613 13 61.55 -1.31387 ( 69.67%) -0.99496 ( 30.33%) -1.21714 14 71.34 -1.22719 ( 80.56%) -0.95125 ( 19.44%) -1.17355 15 78.12 -1.17397 ( 85.63%) -0.92435 ( 14.37%) -1.13811 16 80.71 -1.15487 ( 87.16%) -0.91468 ( 12.84%) -1.12404 17 85.38 -1.12204 ( 89.47%) -0.89805 ( 10.53%) -1.09846 18 91.16 -1.08375 ( 91.70%) -0.87861 ( 8.30%) -1.06673 19 95.08 -1.05925 ( 92.90%) -0.86615 ( 7.10%) -1.04553 20 98.71 -1.03744 ( 93.82%) -0.85505 ( 6.18%) -1.02617 21 103.60 -1.00934 ( 94.85%) -0.84072 ( 5.15%) -1.00066 22 108.35 -0.98339 ( 95.66%) -0.82746 ( 4.34%) -0.97663 23 111.12 -0.96875 ( 96.06%) -0.81996 ( 3.94%) -0.96289 24 122.87 -0.91076 ( 97.33%) -0.79019 ( 2.67%) -0.90754 25 132.08 -0.86927 ( 97.99%) -0.76878 ( 2.01%) -0.86724 26 133.99 -0.86107 ( 98.10%) -0.76454 ( 1.90%) -0.85923 27 140.57 -0.83365 ( 98.42%) -0.75032 ( 1.58%) -0.83233 28 146.06 -0.81186 ( 98.65%) -0.73899 ( 1.35%) -0.81087 29 160.44 -0.75866 ( 99.07%) -0.71115 ( 0.93%) -0.75821 30 164.62 -0.74419 ( 99.16%) -0.70354 ( 0.84%) -0.74385 31 172.26 -0.71874 ( 99.30%) -0.69010 ( 0.70%) -0.71854 32 189.13 -0.66677 ( 99.51%) -0.66243 ( 0.49%) -0.66675 33 191.82 -0.65896 ( 99.54%) -0.65824 ( 0.46%) -0.65896 34 197.66 -0.64243 ( 99.59%) -0.64935 ( 0.41%) -0.64246 35 199.74 -0.63671 ( 99.61%) -0.64626 ( 0.39%) -0.63675 36 202.95 -0.62796 ( 99.63%) -0.64153 ( 0.37%) -0.62801 37 211.53 -0.60537 ( 99.69%) -0.62926 ( 0.31%) -0.60544 38 212.74 -0.60228 ( 99.70%) -0.62758 ( 0.30%) -0.60235 39 221.66 -0.58005 ( 99.74%) -0.61541 ( 0.26%) -0.58014 40 226.43 -0.56860 ( 99.76%) -0.60911 ( 0.24%) -0.56870 41 229.10 -0.56231 ( 99.77%) -0.60563 ( 0.23%) -0.56241 42 240.32 -0.53682 ( 99.81%) -0.59146 ( 0.19%) -0.53692 43 248.91 -0.51828 ( 99.84%) -0.58106 ( 0.16%) -0.51838 44 269.71 -0.47645 ( 99.88%) -0.55728 ( 0.12%) -0.47655 45 277.28 -0.46225 ( 99.89%) -0.54909 ( 0.11%) -0.46235 46 281.54 -0.45447 ( 99.90%) -0.54457 ( 0.10%) -0.45456 47 285.29 -0.44775 ( 99.91%) -0.54065 ( 0.09%) -0.44784 48 292.76 -0.43469 ( 99.91%) -0.53299 ( 0.09%) -0.43477 49 298.12 -0.42559 ( 99.92%) -0.52762 ( 0.08%) -0.42567 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.102E+25 30894.208 181.211 194.716 ROT 0.816E+08 888.752 2.981 39.183 INT 0.832E+32 31782.960 184.192 233.899 TR 0.220E+29 1481.254 4.968 45.909 TOT 33264.2142 189.1600 279.8081 1170.7173 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.530099E-01 0.724003E+00 0.132946E+00 0.591057E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -154.216342989620 Eh :: ::.................................................:: :: total energy -154.807400344788 Eh :: :: zero point energy 0.670993331842 Eh :: :: G(RRHO) w/o ZPVE -0.079935976674 Eh :: :: G(RRHO) contrib. 0.591057355168 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.807400344788 Eh | | TOTAL ENTHALPY -154.083397113360 Eh | | TOTAL FREE ENERGY -154.216342989620 Eh | | GRADIENT NORM 0.000356083736 Eh/α | | HOMO-LUMO GAP 0.011577586436 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:55.771 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 55.345 sec * cpu-time: 0 d, 0 h, 10 min, 53.594 sec * ratio c/w: 11.809 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.314 sec * cpu-time: 0 d, 0 h, 0 min, 3.714 sec * ratio c/w: 11.822 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 33.017 sec * cpu-time: 0 d, 0 h, 6 min, 35.913 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.492 sec * cpu-time: 0 d, 0 h, 4 min, 11.339 sec * ratio c/w: 11.694 speedup