----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:44:13.061 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111112111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 123 5 fragment masses (1/2) : 828.98 31.04 CMA distance (Bohr) : 2.207 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 299 : : # atomic orbitals 298 : : # shells 184 : : # electrons 315 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -175.4577173 -0.175458E+03 0.368E-05 1.72 0.0 T 2 -175.4577173 0.920863E-11 0.422E-05 1.72 209.4 T 3 -175.4577173 -0.162288E-10 0.223E-05 1.72 396.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7803555 -21.2346 ... ... ... ... 152 2.0000 -0.4361630 -11.8686 153 2.0000 -0.4313439 -11.7375 154 2.0000 -0.4242465 -11.5443 155 2.0000 -0.4118458 -11.2069 156 2.0000 -0.4006808 -10.9031 157 2.0000 -0.3988095 -10.8522 158 1.0000 -0.3754686 -10.2170 (HOMO) 159 -0.3123536 -8.4996 (LUMO) 160 -0.2856863 -7.7739 161 -0.2588094 -7.0426 162 -0.2536801 -6.9030 163 -0.2407613 -6.5514 ... ... ... 298 1.7508430 47.6429 ------------------------------------------------------------- HL-Gap 0.0631150 Eh 1.7174 eV Fermi-level -0.3654940 Eh -9.9456 eV SCC (total) 0 d, 0 h, 0 min, 0.163 sec SCC setup ... 0 min, 0.003 sec ( 1.965%) Dispersion ... 0 min, 0.002 sec ( 1.512%) classical contributions ... 0 min, 0.000 sec ( 0.199%) integral evaluation ... 0 min, 0.015 sec ( 9.394%) iterations ... 0 min, 0.065 sec ( 39.740%) molecular gradient ... 0 min, 0.076 sec ( 46.541%) printout ... 0 min, 0.001 sec ( 0.634%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -173.540064389962 Eh :: :: total w/o Gsasa/hb -173.492882960579 Eh :: :: gradient norm 0.105123402004 Eh/a0 :: :: HOMO-LUMO gap 1.717447063298 eV :: ::.................................................:: :: SCC energy -175.457717283905 Eh :: :: -> isotropic ES 0.294648181641 Eh :: :: -> anisotropic ES 0.012562644046 Eh :: :: -> anisotropic XC 0.077229223822 Eh :: :: -> dispersion -0.158360175764 Eh :: :: -> Gsolv -0.099791862609 Eh :: :: -> Gelec -0.052610433227 Eh :: :: -> Gsasa -0.051705309254 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.909175539474 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000109249 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 384 : : ANC micro-cycles 20 : : degrees of freedom 378 : :.................................................: : 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 1.0018670594642343E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010043 0.010063 0.010077 0.010106 0.010159 0.010185 0.010319 0.010336 0.010414 0.010548 0.010715 Highest eigenvalues 2.046541 2.104586 2.170572 2.409865 2.421535 2.425775 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -175.4577173 -0.175458E+03 0.167E-05 1.72 0.0 T 2 -175.4577173 0.690648E-11 0.331E-05 1.72 267.1 T 3 -175.4577173 -0.972022E-11 0.407E-06 1.72 2169.7 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.075 sec * total energy : -173.5400644 Eh change -0.6309619E-11 Eh gradient norm : 0.1051230 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3664866 α lambda -0.2226760E-01 maximum displ.: 0.1202810 α in ANC's #86, #149, #85, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -175.5557546 -0.175556E+03 0.202E-01 1.89 0.0 T 2 -175.5534780 0.227659E-02 0.383E-01 1.86 1.0 T 3 -175.5566669 -0.318886E-02 0.708E-02 1.88 1.0 T 4 -175.5565887 0.781552E-04 0.773E-02 1.88 1.0 T 5 -175.5566772 -0.884651E-04 0.206E-02 1.88 1.0 T 6 -175.5566844 -0.722294E-05 0.138E-02 1.88 1.0 T 7 -175.5566862 -0.180202E-05 0.398E-03 1.88 2.2 T 8 -175.5566862 -0.245327E-07 0.286E-03 1.88 3.1 T 9 -175.5566863 -0.102173E-06 0.170E-03 1.88 5.2 T 10 -175.5566864 -0.202476E-07 0.106E-03 1.88 8.4 T 11 -175.5566864 -0.120086E-07 0.337E-04 1.88 26.2 T 12 -175.5566864 0.158806E-08 0.282E-04 1.88 31.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.075 sec * total energy : -173.5549459 Eh change -0.1488153E-01 Eh gradient norm : 0.0411364 Eh/α predicted -0.1263139E-01 ( -15.12%) displ. norm : 0.3850296 α lambda -0.7463889E-02 maximum displ.: 0.1147164 α in ANC's #86, #64, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -175.6146346 -0.175615E+03 0.156E-01 2.02 0.0 T 2 -175.6139992 0.635378E-03 0.243E-01 1.99 1.0 T 3 -175.6150313 -0.103212E-02 0.623E-02 2.00 1.0 T 4 -175.6150071 0.241574E-04 0.528E-02 2.00 1.0 T 5 -175.6150504 -0.432160E-04 0.209E-02 2.00 1.0 T 6 -175.6150551 -0.470391E-05 0.668E-03 2.00 1.3 T 7 -175.6150558 -0.738195E-06 0.545E-03 2.00 1.6 T 8 -175.6150567 -0.894950E-06 0.292E-03 2.00 3.0 T 9 -175.6150567 -0.269215E-07 0.128E-03 2.00 6.9 T 10 -175.6150568 -0.558873E-07 0.382E-04 2.00 23.1 T 11 -175.6150568 0.100565E-08 0.383E-04 2.00 23.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.075 sec * total energy : -173.5582180 Eh change -0.3272097E-02 Eh gradient norm : 0.0236882 Eh/α predicted -0.4285198E-02 ( 30.96%) displ. norm : 0.3392344 α lambda -0.3575680E-02 maximum displ.: 0.0915621 α in ANC's #86, #36, #69, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -175.6239859 -0.175624E+03 0.147E-01 2.03 0.0 T 2 -175.6235603 0.425605E-03 0.263E-01 2.03 1.0 T 3 -175.6241653 -0.604996E-03 0.490E-02 2.03 1.0 T 4 -175.6241324 0.328611E-04 0.454E-02 2.03 1.0 T 5 -175.6241713 -0.388645E-04 0.108E-02 2.03 1.0 T 6 -175.6241724 -0.110079E-05 0.820E-03 2.03 1.1 T 7 -175.6241731 -0.687607E-06 0.290E-03 2.03 3.0 T 8 -175.6241731 -0.259666E-07 0.202E-03 2.03 4.4 T 9 -175.6241732 -0.138806E-06 0.969E-04 2.03 9.1 T 10 -175.6241732 -0.106175E-07 0.507E-04 2.03 17.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.075 sec * total energy : -173.5591255 Eh change -0.9074949E-03 Eh gradient norm : 0.0235875 Eh/α predicted -0.1993597E-02 ( 119.68%) displ. norm : 0.1783773 α lambda -0.1740591E-02 maximum displ.: 0.0410501 α in ANC's #59, #36, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -175.6127028 -0.175613E+03 0.881E-02 1.99 0.0 T 2 -175.6124226 0.280180E-03 0.167E-01 1.99 1.0 T 3 -175.6128062 -0.383648E-03 0.274E-02 1.99 1.0 T 4 -175.6127969 0.931579E-05 0.294E-02 1.99 1.0 T 5 -175.6128081 -0.111607E-04 0.725E-03 1.99 1.2 T 6 -175.6128092 -0.111006E-05 0.400E-03 1.99 2.2 T 7 -175.6128093 -0.150275E-06 0.157E-03 1.99 5.6 T 8 -175.6128094 -0.232441E-07 0.971E-04 1.99 9.1 T 9 -175.6128094 -0.188748E-07 0.469E-04 1.99 18.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.075 sec * total energy : -173.5601920 Eh change -0.1066513E-02 Eh gradient norm : 0.0067890 Eh/α predicted -0.8979873E-03 ( -15.80%) displ. norm : 0.2205121 α lambda -0.5358736E-03 maximum displ.: 0.0799233 α in ANC's #25, #38, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -175.6101038 -0.175610E+03 0.380E-02 1.98 0.0 T 2 -175.6100856 0.181704E-04 0.553E-02 1.97 1.0 T 3 -175.6101126 -0.269862E-04 0.158E-02 1.98 1.0 T 4 -175.6101121 0.513594E-06 0.142E-02 1.98 1.0 T 5 -175.6101135 -0.140585E-05 0.255E-03 1.98 3.5 T 6 -175.6101135 -0.202527E-07 0.139E-03 1.98 6.3 T 7 -175.6101135 -0.445140E-07 0.139E-03 1.98 6.3 T 8 -175.6101136 -0.597506E-07 0.686E-04 1.98 12.9 T 9 -175.6101136 -0.429813E-08 0.284E-04 1.98 31.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.074 sec * total energy : -173.5605782 Eh change -0.3861437E-03 Eh gradient norm : 0.0051434 Eh/α predicted -0.2809680E-03 ( -27.24%) displ. norm : 0.3104173 α lambda -0.4328727E-03 maximum displ.: 0.1166029 α in ANC's #25, #7, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -175.6102674 -0.175610E+03 0.359E-02 1.97 0.0 T 2 -175.6101775 0.899143E-04 0.542E-02 1.96 1.0 T 3 -175.6103001 -0.122632E-03 0.184E-02 1.97 1.0 T 4 -175.6102864 0.137681E-04 0.184E-02 1.97 1.0 T 5 -175.6103007 -0.143535E-04 0.535E-03 1.97 1.7 T 6 -175.6103012 -0.490064E-06 0.224E-03 1.97 4.0 T 7 -175.6103015 -0.241141E-06 0.108E-03 1.97 8.2 T 8 -175.6103015 -0.247310E-07 0.824E-04 1.97 10.7 T 9 -175.6103015 -0.190552E-07 0.308E-04 1.97 28.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.075 sec * total energy : -173.5608793 Eh change -0.3011206E-03 Eh gradient norm : 0.0046749 Eh/α predicted -0.2373164E-03 ( -21.19%) displ. norm : 0.2974880 α lambda -0.2886956E-03 maximum displ.: 0.1211991 α in ANC's #25, #8, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -175.6117430 -0.175612E+03 0.319E-02 1.97 0.0 T 2 -175.6117136 0.293411E-04 0.374E-02 1.97 1.0 T 3 -175.6117531 -0.394961E-04 0.188E-02 1.97 1.0 T 4 -175.6117526 0.508091E-06 0.138E-02 1.97 1.0 T 5 -175.6117571 -0.442175E-05 0.384E-03 1.97 2.3 T 6 -175.6117574 -0.313250E-06 0.188E-03 1.97 4.7 T 7 -175.6117573 0.891864E-07 0.158E-03 1.97 5.6 T 8 -175.6117575 -0.171456E-06 0.461E-04 1.97 19.2 T 9 -175.6117575 -0.252976E-08 0.350E-04 1.97 25.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.075 sec * total energy : -173.5610973 Eh change -0.2180548E-03 Eh gradient norm : 0.0043651 Eh/α predicted -0.1571236E-03 ( -27.94%) displ. norm : 0.3753948 α lambda -0.3186748E-03 maximum displ.: 0.1445559 α in ANC's #25, #8, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -175.6141917 -0.175614E+03 0.341E-02 1.97 0.0 T 2 -175.6141846 0.706656E-05 0.299E-02 1.97 1.0 T 3 -175.6141918 -0.720342E-05 0.240E-02 1.97 1.0 T 4 -175.6141991 -0.730862E-05 0.102E-02 1.97 1.0 T 5 -175.6142003 -0.111315E-05 0.555E-03 1.97 1.6 T 6 -175.6142010 -0.717449E-06 0.147E-03 1.97 6.0 T 7 -175.6142010 -0.167343E-07 0.122E-03 1.97 7.3 T 8 -175.6142010 -0.511176E-08 0.348E-04 1.97 25.4 T 9 -175.6142010 0.113715E-09 0.274E-04 1.97 32.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -173.5613455 Eh change -0.2481519E-03 Eh gradient norm : 0.0047997 Eh/α predicted -0.1818046E-03 ( -26.74%) displ. norm : 0.4416120 α lambda -0.3365040E-03 maximum displ.: 0.1572414 α in ANC's #25, #2, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -175.6149788 -0.175615E+03 0.407E-02 1.96 0.0 T 2 -175.6149826 -0.379601E-05 0.317E-02 1.96 1.0 T 3 -175.6149838 -0.127495E-05 0.323E-02 1.96 1.0 T 4 -175.6149865 -0.267947E-05 0.115E-02 1.97 1.0 T 5 -175.6149887 -0.216630E-05 0.364E-03 1.96 2.4 T 6 -175.6149889 -0.229920E-06 0.175E-03 1.96 5.1 T 7 -175.6149889 0.991128E-08 0.157E-03 1.96 5.6 T 8 -175.6149889 -0.400227E-07 0.600E-04 1.96 14.7 T 9 -175.6149889 -0.260042E-08 0.259E-04 1.96 34.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.077 sec * total energy : -173.5616064 Eh change -0.2608640E-03 Eh gradient norm : 0.0046910 Eh/α predicted -0.2010668E-03 ( -22.92%) displ. norm : 0.4487835 α lambda -0.3013332E-03 maximum displ.: 0.1581379 α in ANC's #2, #16, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -175.6150690 -0.175615E+03 0.364E-02 1.96 0.0 T 2 -175.6150679 0.113915E-05 0.321E-02 1.96 1.0 T 3 -175.6150711 -0.323934E-05 0.278E-02 1.96 1.0 T 4 -175.6150730 -0.189160E-05 0.104E-02 1.96 1.0 T 5 -175.6150751 -0.205989E-05 0.376E-03 1.96 2.4 T 6 -175.6150753 -0.248566E-06 0.155E-03 1.96 5.7 T 7 -175.6150753 -0.199915E-07 0.103E-03 1.96 8.6 T 8 -175.6150754 -0.109153E-07 0.590E-04 1.96 15.0 T 9 -175.6150754 -0.235806E-08 0.301E-04 1.96 29.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.075 sec * total energy : -173.5618382 Eh change -0.2318575E-03 Eh gradient norm : 0.0050652 Eh/α predicted -0.1810125E-03 ( -21.93%) displ. norm : 0.4417353 α lambda -0.2657821E-03 maximum displ.: 0.1659466 α in ANC's #2, #16, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -175.6135787 -0.175614E+03 0.366E-02 1.95 0.0 T 2 -175.6135785 0.165475E-06 0.340E-02 1.95 1.0 T 3 -175.6135812 -0.266712E-05 0.232E-02 1.95 1.0 T 4 -175.6135818 -0.616913E-06 0.126E-02 1.95 1.0 T 5 -175.6135830 -0.125058E-05 0.302E-03 1.95 2.9 T 6 -175.6135831 -0.473067E-07 0.178E-03 1.95 5.0 T 7 -175.6135831 -0.267167E-07 0.116E-03 1.95 7.6 T 8 -175.6135831 -0.119831E-07 0.592E-04 1.95 14.9 T 9 -175.6135831 -0.285485E-08 0.290E-04 1.95 30.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.075 sec * total energy : -173.5620395 Eh change -0.2013175E-03 Eh gradient norm : 0.0038496 Eh/α predicted -0.1588226E-03 ( -21.11%) displ. norm : 0.4040737 α lambda -0.2169942E-03 maximum displ.: 0.1592436 α in ANC's #2, #7, #16, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -175.6133090 -0.175613E+03 0.320E-02 1.94 0.0 T 2 -175.6133092 -0.284885E-06 0.257E-02 1.94 1.0 T 3 -175.6133093 -0.993601E-07 0.227E-02 1.94 1.0 T 4 -175.6133122 -0.283117E-05 0.466E-03 1.94 1.9 T 5 -175.6133126 -0.372732E-06 0.458E-03 1.94 1.9 T 6 -175.6133127 -0.172806E-06 0.115E-03 1.94 7.7 T 7 -175.6133127 -0.230274E-07 0.911E-04 1.94 9.7 T 8 -175.6133128 -0.136253E-07 0.315E-04 1.94 28.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.075 sec * total energy : -173.5621944 Eh change -0.1548819E-03 Eh gradient norm : 0.0035352 Eh/α predicted -0.1262149E-03 ( -18.51%) displ. norm : 0.3416623 α lambda -0.1444138E-03 maximum displ.: 0.1448272 α in ANC's #2, #7, #16, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -175.6124561 -0.175612E+03 0.267E-02 1.93 0.0 T 2 -175.6124552 0.894360E-06 0.283E-02 1.93 1.0 T 3 -175.6124582 -0.299197E-05 0.152E-02 1.93 1.0 T 4 -175.6124584 -0.194356E-06 0.567E-03 1.93 1.6 T 5 -175.6124589 -0.529219E-06 0.280E-03 1.93 3.2 T 6 -175.6124590 -0.475061E-07 0.113E-03 1.93 7.8 T 7 -175.6124590 -0.742128E-08 0.643E-04 1.93 13.8 T 8 -175.6124590 -0.993282E-09 0.433E-04 1.93 20.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.075 sec * total energy : -173.5622957 Eh change -0.1012694E-03 Eh gradient norm : 0.0030904 Eh/α predicted -0.8063679E-04 ( -20.37%) displ. norm : 0.2494797 α lambda -0.9897423E-04 maximum displ.: 0.1124122 α in ANC's #2, #7, #16, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -175.6138007 -0.175614E+03 0.194E-02 1.93 0.0 T 2 -175.6138005 0.220252E-06 0.182E-02 1.93 1.0 T 3 -175.6138016 -0.118994E-05 0.126E-02 1.93 1.0 T 4 -175.6138017 -0.761312E-07 0.537E-03 1.93 1.6 T 5 -175.6138023 -0.582842E-06 0.246E-03 1.93 3.6 T 6 -175.6138023 -0.305689E-07 0.770E-04 1.93 11.5 T 7 -175.6138023 -0.235167E-08 0.524E-04 1.93 16.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5623715 Eh change -0.7577025E-04 Eh gradient norm : 0.0029375 Eh/α predicted -0.5257371E-04 ( -30.61%) displ. norm : 0.2718465 α lambda -0.1080051E-03 maximum displ.: 0.1291595 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -175.6149549 -0.175615E+03 0.208E-02 1.93 0.0 T 2 -175.6149549 0.187627E-07 0.197E-02 1.93 1.0 T 3 -175.6149564 -0.151312E-05 0.127E-02 1.93 1.0 T 4 -175.6149559 0.506819E-06 0.765E-03 1.93 1.2 T 5 -175.6149569 -0.949905E-06 0.219E-03 1.93 4.0 T 6 -175.6149569 -0.349651E-07 0.847E-04 1.93 10.4 T 7 -175.6149569 -0.362263E-08 0.500E-04 1.93 17.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5624580 Eh change -0.8650261E-04 Eh gradient norm : 0.0030804 Eh/α predicted -0.5799492E-04 ( -32.96%) displ. norm : 0.3467028 α lambda -0.1328795E-03 maximum displ.: 0.1673156 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -175.6157904 -0.175616E+03 0.274E-02 1.93 0.0 T 2 -175.6157895 0.915168E-06 0.260E-02 1.93 1.0 T 3 -175.6157918 -0.229588E-05 0.172E-02 1.93 1.0 T 4 -175.6157916 0.243186E-06 0.877E-03 1.93 1.0 T 5 -175.6157930 -0.138943E-05 0.255E-03 1.93 3.5 T 6 -175.6157930 -0.638012E-07 0.117E-03 1.93 7.6 T 7 -175.6157930 -0.129725E-07 0.627E-04 1.93 14.1 T 8 -175.6157930 -0.378319E-08 0.316E-04 1.93 28.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.075 sec * total energy : -173.5625658 Eh change -0.1078492E-03 Eh gradient norm : 0.0036970 Eh/α predicted -0.7442804E-04 ( -30.99%) displ. norm : 0.4200782 α lambda -0.1534046E-03 maximum displ.: 0.2048273 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -175.6152672 -0.175615E+03 0.326E-02 1.93 0.0 T 2 -175.6152653 0.192556E-05 0.289E-02 1.93 1.0 T 3 -175.6152673 -0.204929E-05 0.225E-02 1.93 1.0 T 4 -175.6152692 -0.188422E-05 0.878E-03 1.93 1.0 T 5 -175.6152704 -0.117223E-05 0.262E-03 1.93 3.4 T 6 -175.6152704 -0.763065E-07 0.141E-03 1.93 6.3 T 7 -175.6152705 -0.443531E-07 0.621E-04 1.93 14.2 T 8 -175.6152705 -0.263310E-08 0.375E-04 1.93 23.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.075 sec * total energy : -173.5626888 Eh change -0.1230220E-03 Eh gradient norm : 0.0037446 Eh/α predicted -0.9023842E-04 ( -26.65%) displ. norm : 0.4407054 α lambda -0.1513340E-03 maximum displ.: 0.2169401 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -175.6141808 -0.175614E+03 0.335E-02 1.93 0.0 T 2 -175.6141790 0.181529E-05 0.266E-02 1.93 1.0 T 3 -175.6141771 0.186513E-05 0.267E-02 1.93 1.0 T 4 -175.6141834 -0.629989E-05 0.773E-03 1.93 1.1 T 5 -175.6141839 -0.533884E-06 0.232E-03 1.93 3.8 T 6 -175.6141840 -0.658404E-07 0.103E-03 1.93 8.6 T 7 -175.6141840 -0.158232E-07 0.621E-04 1.93 14.2 T 8 -175.6141840 -0.813523E-08 0.374E-04 1.93 23.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.074 sec * total energy : -173.5628064 Eh change -0.1175583E-03 Eh gradient norm : 0.0033842 Eh/α predicted -0.9036501E-04 ( -23.13%) displ. norm : 0.3860926 α lambda -0.1278716E-03 maximum displ.: 0.1941983 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -175.6132401 -0.175613E+03 0.280E-02 1.93 0.0 T 2 -175.6132371 0.297710E-05 0.236E-02 1.92 1.0 T 3 -175.6132376 -0.536388E-06 0.223E-02 1.93 1.0 T 4 -175.6132423 -0.467130E-05 0.826E-03 1.93 1.1 T 5 -175.6132431 -0.787752E-06 0.248E-03 1.93 3.6 T 6 -175.6132432 -0.107347E-06 0.898E-04 1.93 9.8 T 7 -175.6132432 0.113870E-07 0.743E-04 1.93 11.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.074 sec * total energy : -173.5629042 Eh change -0.9784490E-04 Eh gradient norm : 0.0029156 Eh/α predicted -0.7346986E-04 ( -24.91%) displ. norm : 0.3571836 α lambda -0.1151267E-03 maximum displ.: 0.1820764 α in ANC's #2, #7, #1, ... * RMSD in coord.: 0.4649862 α energy gain -0.2283984E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9654352900501019E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010006 0.010013 0.010034 0.010085 0.010127 0.010159 0.010299 0.010320 0.010410 0.010600 0.010715 Highest eigenvalues 2.146883 2.185081 2.301539 2.520500 2.521131 2.532841 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -175.6128187 -0.175613E+03 0.257E-02 1.92 0.0 T 2 -175.6128165 0.228581E-05 0.241E-02 1.92 1.0 T 3 -175.6128194 -0.292755E-05 0.178E-02 1.92 1.0 T 4 -175.6128209 -0.148558E-05 0.836E-03 1.92 1.1 T 5 -175.6128216 -0.712893E-06 0.277E-03 1.92 3.2 T 6 -175.6128217 -0.122573E-06 0.851E-04 1.92 10.4 T 7 -175.6128217 0.740692E-08 0.750E-04 1.92 11.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5629969 Eh change -0.9271395E-04 Eh gradient norm : 0.0031677 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0499105 α lambda -0.5143079E-04 maximum displ.: 0.0154507 α in ANC's #36, #2, #33, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -175.6138631 -0.175614E+03 0.889E-03 1.92 0.0 T 2 -175.6138634 -0.250924E-06 0.885E-03 1.92 1.0 T 3 -175.6138636 -0.205768E-06 0.531E-03 1.92 1.7 T 4 -175.6138637 -0.889771E-07 0.203E-03 1.92 4.4 T 5 -175.6138637 -0.226072E-07 0.916E-04 1.92 9.6 T 6 -175.6138637 -0.161018E-08 0.434E-04 1.92 20.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -173.5630395 Eh change -0.4255383E-04 Eh gradient norm : 0.0017761 Eh/α predicted -0.2584428E-04 ( -39.27%) displ. norm : 0.2393289 α lambda -0.1090598E-03 maximum displ.: 0.0793217 α in ANC's #2, #19, #33, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -175.6163938 -0.175616E+03 0.268E-02 1.92 0.0 T 2 -175.6163936 0.217761E-06 0.233E-02 1.92 1.0 T 3 -175.6163951 -0.147935E-05 0.204E-02 1.92 1.0 T 4 -175.6163977 -0.263151E-05 0.520E-03 1.92 1.7 T 5 -175.6163982 -0.482984E-06 0.400E-03 1.92 2.2 T 6 -175.6163983 -0.121587E-06 0.927E-04 1.92 9.5 T 7 -175.6163983 -0.113710E-07 0.575E-04 1.92 15.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.074 sec * total energy : -173.5630972 Eh change -0.5765906E-04 Eh gradient norm : 0.0043669 Eh/α predicted -0.5591980E-04 ( -3.02%) displ. norm : 0.0664856 α lambda -0.5927802E-04 maximum displ.: 0.0259841 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -175.6159320 -0.175616E+03 0.139E-02 1.92 0.0 T 2 -175.6159310 0.107655E-05 0.223E-02 1.92 1.0 T 3 -175.6159329 -0.195898E-05 0.509E-03 1.92 1.7 T 4 -175.6159329 -0.271831E-08 0.336E-03 1.92 2.6 T 5 -175.6159330 -0.733087E-07 0.142E-03 1.92 6.2 T 6 -175.6159330 -0.191263E-07 0.468E-04 1.92 18.9 T 7 -175.6159330 -0.111893E-08 0.262E-04 1.92 33.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.075 sec * total energy : -173.5631266 Eh change -0.2945793E-04 Eh gradient norm : 0.0032785 Eh/α predicted -0.2977360E-04 ( 1.07%) displ. norm : 0.0623494 α lambda -0.5215385E-04 maximum displ.: 0.0258577 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -175.6150467 -0.175615E+03 0.766E-03 1.92 0.0 T 2 -175.6150460 0.616673E-06 0.100E-02 1.92 1.0 T 3 -175.6150472 -0.117001E-05 0.386E-03 1.92 2.3 T 4 -175.6150472 -0.239032E-07 0.305E-03 1.92 2.9 T 5 -175.6150473 -0.495655E-07 0.106E-03 1.92 8.3 T 6 -175.6150473 -0.132109E-07 0.386E-04 1.92 22.9 T 7 -175.6150473 0.581252E-09 0.306E-04 1.92 28.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5631668 Eh change -0.4020032E-04 Eh gradient norm : 0.0015957 Eh/α predicted -0.2617917E-04 ( -34.88%) displ. norm : 0.2549614 α lambda -0.6564627E-04 maximum displ.: 0.1122100 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -175.6132092 -0.175613E+03 0.237E-02 1.91 0.0 T 2 -175.6132040 0.516983E-05 0.240E-02 1.91 1.0 T 3 -175.6132112 -0.718265E-05 0.164E-02 1.91 1.0 T 4 -175.6132126 -0.139652E-05 0.849E-03 1.91 1.0 T 5 -175.6132138 -0.123088E-05 0.285E-03 1.91 3.1 T 6 -175.6132139 -0.128339E-06 0.133E-03 1.91 6.6 T 7 -175.6132139 0.480163E-07 0.121E-03 1.91 7.3 T 8 -175.6132140 -0.919797E-07 0.244E-04 1.91 36.2 T 9 -175.6132140 -0.168185E-08 0.184E-04 1.91 48.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.077 sec * total energy : -173.5632236 Eh change -0.5683408E-04 Eh gradient norm : 0.0030403 Eh/α predicted -0.3381153E-04 ( -40.51%) displ. norm : 0.1377125 α lambda -0.3429289E-04 maximum displ.: 0.0622451 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -175.6133748 -0.175613E+03 0.103E-02 1.91 0.0 T 2 -175.6133748 0.120461E-07 0.797E-03 1.91 1.1 T 3 -175.6133747 0.917153E-07 0.805E-03 1.91 1.1 T 4 -175.6133750 -0.273037E-06 0.248E-03 1.91 3.6 T 5 -175.6133751 -0.925307E-07 0.901E-04 1.91 9.8 T 6 -175.6133751 -0.105624E-07 0.241E-04 1.91 36.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5632542 Eh change -0.3059741E-04 Eh gradient norm : 0.0024031 Eh/α predicted -0.1747189E-04 ( -42.90%) displ. norm : 0.2962830 α lambda -0.7429137E-04 maximum displ.: 0.1372185 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -175.6142484 -0.175614E+03 0.204E-02 1.91 0.0 T 2 -175.6142486 -0.204040E-06 0.139E-02 1.91 1.0 T 3 -175.6142470 0.158865E-05 0.180E-02 1.91 1.0 T 4 -175.6142490 -0.198245E-05 0.268E-03 1.91 3.3 T 5 -175.6142491 -0.157670E-06 0.149E-03 1.91 5.9 T 6 -175.6142491 -0.254166E-07 0.511E-04 1.91 17.3 T 7 -175.6142491 -0.154668E-08 0.226E-04 1.91 39.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5633128 Eh change -0.5857280E-04 Eh gradient norm : 0.0009842 Eh/α predicted -0.4040701E-04 ( -31.01%) displ. norm : 0.4971635 α lambda -0.6245280E-04 maximum displ.: 0.2374569 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -175.6147720 -0.175615E+03 0.319E-02 1.91 0.0 T 2 -175.6147718 0.196881E-06 0.205E-02 1.91 1.0 T 3 -175.6147606 0.111778E-04 0.274E-02 1.91 1.0 T 4 -175.6147730 -0.123803E-04 0.726E-03 1.91 1.2 T 5 -175.6147735 -0.477658E-06 0.180E-03 1.91 4.9 T 6 -175.6147735 -0.424803E-07 0.786E-04 1.91 11.3 T 7 -175.6147735 -0.206808E-08 0.694E-04 1.91 12.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.075 sec * total energy : -173.5633808 Eh change -0.6794959E-04 Eh gradient norm : 0.0023992 Eh/α predicted -0.3465861E-04 ( -48.99%) displ. norm : 0.2393772 α lambda -0.4847049E-04 maximum displ.: 0.1190854 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -175.6152710 -0.175615E+03 0.151E-02 1.91 0.0 T 2 -175.6152707 0.276499E-06 0.109E-02 1.91 1.0 T 3 -175.6152698 0.960114E-06 0.120E-02 1.91 1.0 T 4 -175.6152712 -0.148519E-05 0.520E-03 1.91 1.7 T 5 -175.6152714 -0.199992E-06 0.714E-04 1.91 12.4 T 6 -175.6152714 -0.635254E-08 0.390E-04 1.91 22.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -173.5634251 Eh change -0.4434671E-04 Eh gradient norm : 0.0023147 Eh/α predicted -0.2562685E-04 ( -42.21%) displ. norm : 0.4022595 α lambda -0.9832341E-04 maximum displ.: 0.2009502 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -175.6155565 -0.175616E+03 0.273E-02 1.90 0.0 T 2 -175.6155559 0.530945E-06 0.220E-02 1.90 1.0 T 3 -175.6155563 -0.347278E-06 0.196E-02 1.90 1.0 T 4 -175.6155574 -0.114502E-05 0.107E-02 1.90 1.0 T 5 -175.6155583 -0.894412E-06 0.166E-03 1.90 5.3 T 6 -175.6155584 -0.353353E-07 0.723E-04 1.90 12.2 T 7 -175.6155584 -0.633167E-08 0.610E-04 1.90 14.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5635089 Eh change -0.8375062E-04 Eh gradient norm : 0.0017803 Eh/α predicted -0.5711779E-04 ( -31.80%) displ. norm : 0.7474565 α lambda -0.1022301E-03 maximum displ.: 0.3749870 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -175.6132679 -0.175613E+03 0.517E-02 1.90 0.0 T 2 -175.6132681 -0.126709E-06 0.416E-02 1.90 1.0 T 3 -175.6132695 -0.141848E-05 0.369E-02 1.90 1.0 T 4 -175.6132713 -0.180554E-05 0.163E-02 1.90 1.0 T 5 -175.6132740 -0.273733E-05 0.358E-03 1.90 2.5 T 6 -175.6132741 -0.112071E-06 0.145E-03 1.90 6.1 T 7 -175.6132741 -0.142203E-07 0.107E-03 1.90 8.2 T 8 -175.6132741 -0.105260E-07 0.836E-04 1.90 10.6 T 9 -175.6132742 -0.401459E-08 0.299E-04 1.90 29.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.075 sec * total energy : -173.5636071 Eh change -0.9826395E-04 Eh gradient norm : 0.0029323 Eh/α predicted -0.6380887E-04 ( -35.06%) displ. norm : 0.2002908 α lambda -0.3977012E-04 maximum displ.: 0.1041949 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -175.6143905 -0.175614E+03 0.128E-02 1.90 0.0 T 2 -175.6143904 0.611323E-07 0.104E-02 1.90 1.0 T 3 -175.6143904 -0.362896E-07 0.909E-03 1.90 1.0 T 4 -175.6143907 -0.304216E-06 0.185E-03 1.90 4.8 T 5 -175.6143909 -0.139290E-06 0.171E-03 1.90 5.2 T 6 -175.6143909 -0.274656E-07 0.358E-04 1.90 24.7 T 7 -175.6143909 -0.358588E-08 0.249E-04 1.90 35.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -173.5636413 Eh change -0.3417196E-04 Eh gradient norm : 0.0017753 Eh/α predicted -0.2068718E-04 ( -39.46%) displ. norm : 0.5422307 α lambda -0.7417986E-04 maximum displ.: 0.2827488 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -175.6159558 -0.175616E+03 0.349E-02 1.90 0.0 T 2 -175.6159524 0.342833E-05 0.320E-02 1.89 1.0 T 3 -175.6159558 -0.345709E-05 0.234E-02 1.90 1.0 T 4 -175.6159583 -0.250500E-05 0.647E-03 1.90 1.4 T 5 -175.6159594 -0.106177E-05 0.382E-03 1.89 2.3 T 6 -175.6159595 -0.108668E-06 0.940E-04 1.90 9.4 T 7 -175.6159595 -0.122517E-07 0.743E-04 1.90 11.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -173.5637254 Eh change -0.8409780E-04 Eh gradient norm : 0.0027133 Eh/α predicted -0.4193829E-04 ( -50.13%) displ. norm : 0.4298543 α lambda -0.6974001E-04 maximum displ.: 0.2238671 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -175.6148674 -0.175615E+03 0.277E-02 1.89 0.0 T 2 -175.6148652 0.219948E-05 0.249E-02 1.89 1.0 T 3 -175.6148669 -0.175598E-05 0.186E-02 1.89 1.0 T 4 -175.6148684 -0.142697E-05 0.492E-03 1.89 1.8 T 5 -175.6148691 -0.714829E-06 0.252E-03 1.89 3.5 T 6 -175.6148691 -0.552187E-07 0.698E-04 1.89 12.7 T 7 -175.6148691 -0.505932E-08 0.487E-04 1.89 18.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.076 sec * total energy : -173.5637878 Eh change -0.6241272E-04 Eh gradient norm : 0.0022056 Eh/α predicted -0.4131537E-04 ( -33.80%) displ. norm : 0.5474129 α lambda -0.1027954E-03 maximum displ.: 0.2818120 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -175.6143019 -0.175614E+03 0.362E-02 1.89 0.0 T 2 -175.6142963 0.562921E-05 0.365E-02 1.88 1.0 T 3 -175.6143032 -0.687455E-05 0.222E-02 1.89 1.0 T 4 -175.6143043 -0.119062E-05 0.790E-03 1.89 1.1 T 5 -175.6143056 -0.127516E-05 0.383E-03 1.89 2.3 T 6 -175.6143058 -0.216129E-06 0.937E-04 1.89 9.4 T 7 -175.6143058 -0.526458E-08 0.653E-04 1.89 13.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5638722 Eh change -0.8441324E-04 Eh gradient norm : 0.0019153 Eh/α predicted -0.6680263E-04 ( -20.86%) displ. norm : 0.7711122 α lambda -0.8689151E-04 maximum displ.: 0.3927871 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -175.6128916 -0.175613E+03 0.508E-02 1.88 0.0 T 2 -175.6128806 0.109401E-04 0.530E-02 1.87 1.0 T 3 -175.6128953 -0.146155E-04 0.300E-02 1.88 1.0 T 4 -175.6128965 -0.123306E-05 0.120E-02 1.88 1.0 T 5 -175.6128991 -0.255845E-05 0.558E-03 1.88 1.6 T 6 -175.6128996 -0.508243E-06 0.126E-03 1.88 7.0 T 7 -175.6128996 -0.116914E-07 0.862E-04 1.88 10.3 T 8 -175.6128996 -0.293604E-07 0.473E-04 1.88 18.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.075 sec * total energy : -173.5639625 Eh change -0.9027664E-04 Eh gradient norm : 0.0024104 Eh/α predicted -0.5493024E-04 ( -39.15%) displ. norm : 0.2867381 α lambda -0.5318971E-04 maximum displ.: 0.1438217 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -175.6144762 -0.175614E+03 0.175E-02 1.88 0.0 T 2 -175.6144760 0.158294E-06 0.157E-02 1.87 1.0 T 3 -175.6144765 -0.510958E-06 0.112E-02 1.88 1.0 T 4 -175.6144766 -0.898081E-07 0.460E-03 1.88 1.9 T 5 -175.6144770 -0.337503E-06 0.155E-03 1.88 5.7 T 6 -175.6144770 -0.200438E-07 0.518E-04 1.88 17.1 T 7 -175.6144770 -0.357619E-08 0.258E-04 1.88 34.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.076 sec * total energy : -173.5640060 Eh change -0.4352642E-04 Eh gradient norm : 0.0020557 Eh/α predicted -0.2878632E-04 ( -33.86%) displ. norm : 0.5055415 α lambda -0.8789635E-04 maximum displ.: 0.2620546 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -175.6142736 -0.175614E+03 0.300E-02 1.87 0.0 T 2 -175.6142737 -0.905640E-07 0.249E-02 1.87 1.0 T 3 -175.6142745 -0.756095E-06 0.193E-02 1.87 1.0 T 4 -175.6142747 -0.211213E-06 0.702E-03 1.87 1.3 T 5 -175.6142755 -0.803055E-06 0.203E-03 1.87 4.4 T 6 -175.6142755 -0.277348E-07 0.865E-04 1.87 10.2 T 7 -175.6142755 -0.673461E-08 0.438E-04 1.87 20.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.074 sec * total energy : -173.5640742 Eh change -0.6820837E-04 Eh gradient norm : 0.0022545 Eh/α predicted -0.5518353E-04 ( -19.10%) displ. norm : 0.4125635 α lambda -0.7320090E-04 maximum displ.: 0.2134413 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -175.6155357 -0.175616E+03 0.252E-02 1.86 0.0 T 2 -175.6155361 -0.363835E-06 0.215E-02 1.86 1.0 T 3 -175.6155369 -0.760561E-06 0.156E-02 1.86 1.0 T 4 -175.6155370 -0.141203E-06 0.616E-03 1.86 1.4 T 5 -175.6155375 -0.497359E-06 0.174E-03 1.86 5.1 T 6 -175.6155375 -0.198479E-07 0.899E-04 1.86 9.8 T 7 -175.6155375 -0.967185E-08 0.377E-04 1.86 23.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.076 sec * total energy : -173.5641261 Eh change -0.5182969E-04 Eh gradient norm : 0.0021051 Eh/α predicted -0.4283159E-04 ( -17.36%) displ. norm : 0.3848659 α lambda -0.4550041E-04 maximum displ.: 0.2083796 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -175.6141048 -0.175614E+03 0.233E-02 1.86 0.0 T 2 -175.6141046 0.205897E-06 0.211E-02 1.86 1.0 T 3 -175.6141055 -0.955804E-06 0.144E-02 1.86 1.0 T 4 -175.6141055 0.210344E-07 0.610E-03 1.86 1.4 T 5 -175.6141060 -0.541756E-06 0.162E-03 1.86 5.4 T 6 -175.6141060 -0.159530E-07 0.695E-04 1.86 12.7 T 7 -175.6141061 -0.491781E-08 0.321E-04 1.86 27.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5641592 Eh change -0.3314026E-04 Eh gradient norm : 0.0023898 Eh/α predicted -0.2612576E-04 ( -21.17%) displ. norm : 0.2533033 α lambda -0.4698678E-04 maximum displ.: 0.1379950 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -175.6153868 -0.175615E+03 0.191E-02 1.85 0.0 T 2 -175.6153867 0.105891E-06 0.191E-02 1.85 1.0 T 3 -175.6153878 -0.107888E-05 0.115E-02 1.85 1.0 T 4 -175.6153877 0.134418E-06 0.668E-03 1.85 1.3 T 5 -175.6153881 -0.466026E-06 0.167E-03 1.85 5.3 T 6 -175.6153881 -0.207067E-07 0.627E-04 1.85 14.1 T 7 -175.6153881 -0.459929E-08 0.393E-04 1.85 22.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.074 sec * total energy : -173.5641911 Eh change -0.3190809E-04 Eh gradient norm : 0.0018310 Eh/α predicted -0.2500542E-04 ( -21.63%) displ. norm : 0.4439954 α lambda -0.3822705E-04 maximum displ.: 0.2490495 α in ANC's #2, #7, #4, ... * RMSD in coord.: 0.6336649 α energy gain -0.1286885E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9606187958345797E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010002 0.010004 0.010027 0.010076 0.010125 0.010171 0.010294 0.010326 0.010395 0.010568 0.010700 Highest eigenvalues 2.145240 2.189047 2.295231 2.520800 2.524074 2.531631 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -175.6132413 -0.175613E+03 0.290E-02 1.85 0.0 T 2 -175.6132404 0.859013E-06 0.268E-02 1.85 1.0 T 3 -175.6132428 -0.241804E-05 0.183E-02 1.85 1.0 T 4 -175.6132427 0.114688E-06 0.618E-03 1.85 1.4 T 5 -175.6132439 -0.118419E-05 0.210E-03 1.85 4.2 T 6 -175.6132440 -0.725171E-07 0.113E-03 1.85 7.8 T 7 -175.6132440 -0.467469E-08 0.541E-04 1.85 16.3 T 8 -175.6132440 -0.120491E-08 0.361E-04 1.85 24.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.076 sec * total energy : -173.5642268 Eh change -0.3567484E-04 Eh gradient norm : 0.0022838 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0258600 α lambda -0.1836122E-04 maximum displ.: 0.0082794 α in ANC's #8, #16, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -175.6148626 -0.175615E+03 0.415E-03 1.85 0.0 T 2 -175.6148627 -0.337859E-07 0.464E-03 1.85 1.9 T 3 -175.6148627 -0.598936E-07 0.236E-03 1.85 3.7 T 4 -175.6148627 -0.340671E-08 0.104E-03 1.85 8.5 T 5 -175.6148627 -0.122621E-07 0.500E-04 1.85 17.7 T 6 -175.6148627 -0.216664E-08 0.191E-04 1.85 46.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5642413 Eh change -0.1449470E-04 Eh gradient norm : 0.0009668 Eh/α predicted -0.9194722E-05 ( -36.56%) displ. norm : 0.1072027 α lambda -0.2445225E-04 maximum displ.: 0.0365782 α in ANC's #8, #16, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -175.6177060 -0.175618E+03 0.128E-02 1.85 0.0 T 2 -175.6177063 -0.314121E-06 0.120E-02 1.85 1.0 T 3 -175.6177067 -0.328923E-06 0.849E-03 1.85 1.0 T 4 -175.6177068 -0.827030E-07 0.347E-03 1.85 2.5 T 5 -175.6177069 -0.152705E-06 0.172E-03 1.85 5.1 T 6 -175.6177069 -0.198005E-07 0.469E-04 1.85 18.9 T 7 -175.6177069 -0.220558E-08 0.373E-04 1.85 23.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -173.5642615 Eh change -0.2017378E-04 Eh gradient norm : 0.0024312 Eh/α predicted -0.1381394E-04 ( -31.53%) displ. norm : 0.0457161 α lambda -0.1370042E-04 maximum displ.: 0.0163590 α in ANC's #8, #3, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -175.6171339 -0.175617E+03 0.682E-03 1.85 0.0 T 2 -175.6171338 0.140244E-06 0.995E-03 1.85 1.0 T 3 -175.6171341 -0.332992E-06 0.284E-03 1.85 3.1 T 4 -175.6171341 0.120397E-07 0.194E-03 1.85 4.6 T 5 -175.6171342 -0.338749E-07 0.703E-04 1.85 12.6 T 6 -175.6171342 -0.414369E-08 0.310E-04 1.85 28.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5642704 Eh change -0.8901131E-05 Eh gradient norm : 0.0021471 Eh/α predicted -0.7093591E-05 ( -20.31%) displ. norm : 0.0883675 α lambda -0.2307253E-04 maximum displ.: 0.0327687 α in ANC's #8, #3, #16, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -175.6151970 -0.175615E+03 0.801E-03 1.85 0.0 T 2 -175.6151971 -0.546554E-07 0.593E-03 1.85 1.5 T 3 -175.6151970 0.126552E-06 0.679E-03 1.85 1.3 T 4 -175.6151972 -0.242173E-06 0.176E-03 1.85 5.0 T 5 -175.6151973 -0.374438E-07 0.778E-04 1.85 11.4 T 6 -175.6151973 -0.336749E-08 0.252E-04 1.85 35.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5642863 Eh change -0.1596706E-04 Eh gradient norm : 0.0008535 Eh/α predicted -0.1163151E-04 ( -27.15%) displ. norm : 0.1312859 α lambda -0.1273966E-04 maximum displ.: 0.0486862 α in ANC's #8, #3, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -175.6138180 -0.175614E+03 0.993E-03 1.84 0.0 T 2 -175.6138181 -0.418483E-07 0.639E-03 1.84 1.4 T 3 -175.6138170 0.104151E-05 0.105E-02 1.84 1.0 T 4 -175.6138181 -0.109919E-05 0.158E-03 1.84 5.6 T 5 -175.6138182 -0.956781E-07 0.521E-04 1.84 17.0 T 6 -175.6138182 -0.716312E-09 0.352E-04 1.84 25.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5642987 Eh change -0.1240705E-04 Eh gradient norm : 0.0015304 Eh/α predicted -0.6419129E-05 ( -48.26%) displ. norm : 0.1272150 α lambda -0.1268277E-04 maximum displ.: 0.0476364 α in ANC's #3, #8, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -175.6139485 -0.175614E+03 0.878E-03 1.84 0.0 T 2 -175.6139484 0.135421E-06 0.561E-03 1.84 1.6 T 3 -175.6139461 0.233587E-05 0.812E-03 1.84 1.1 T 4 -175.6139487 -0.259437E-05 0.229E-03 1.84 3.9 T 5 -175.6139487 -0.415539E-07 0.385E-04 1.84 23.0 T 6 -175.6139487 -0.141111E-08 0.262E-04 1.84 33.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.077 sec * total energy : -173.5643154 Eh change -0.1667127E-04 Eh gradient norm : 0.0016941 Eh/α predicted -0.6401905E-05 ( -61.60%) displ. norm : 0.3602415 α lambda -0.3683331E-04 maximum displ.: 0.1366698 α in ANC's #3, #8, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -175.6145922 -0.175615E+03 0.247E-02 1.84 0.0 T 2 -175.6145897 0.249445E-05 0.176E-02 1.84 1.0 T 3 -175.6145795 0.102230E-04 0.242E-02 1.83 1.0 T 4 -175.6145927 -0.131596E-04 0.750E-03 1.84 1.2 T 5 -175.6145941 -0.138127E-05 0.129E-03 1.84 6.9 T 6 -175.6145941 -0.351697E-07 0.896E-04 1.84 9.9 T 7 -175.6145941 -0.134967E-07 0.661E-04 1.84 13.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.074 sec * total energy : -173.5643534 Eh change -0.3797938E-04 Eh gradient norm : 0.0015494 Eh/α predicted -0.1948741E-04 ( -48.69%) displ. norm : 0.2679834 α lambda -0.1805394E-04 maximum displ.: 0.1056968 α in ANC's #3, #8, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -175.6150663 -0.175615E+03 0.187E-02 1.83 0.0 T 2 -175.6150653 0.101510E-05 0.129E-02 1.83 1.0 T 3 -175.6150574 0.790323E-05 0.202E-02 1.83 1.0 T 4 -175.6150660 -0.864644E-05 0.591E-03 1.83 1.5 T 5 -175.6150676 -0.153291E-05 0.111E-03 1.83 8.0 T 6 -175.6150676 -0.457021E-10 0.889E-04 1.83 9.9 T 7 -175.6150676 -0.208386E-07 0.700E-04 1.83 12.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.075 sec * total energy : -173.5643715 Eh change -0.1814811E-04 Eh gradient norm : 0.0011256 Eh/α predicted -0.9325720E-05 ( -48.61%) displ. norm : 0.2039093 α lambda -0.1258029E-04 maximum displ.: 0.0847445 α in ANC's #3, #8, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -175.6159066 -0.175616E+03 0.137E-02 1.83 0.0 T 2 -175.6159055 0.112167E-05 0.122E-02 1.83 1.0 T 3 -175.6159060 -0.587676E-06 0.109E-02 1.83 1.0 T 4 -175.6159068 -0.733858E-06 0.446E-03 1.83 2.0 T 5 -175.6159072 -0.463077E-06 0.899E-04 1.83 9.8 T 6 -175.6159073 -0.146040E-07 0.459E-04 1.83 19.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5643848 Eh change -0.1326845E-04 Eh gradient norm : 0.0006775 Eh/α predicted -0.6416727E-05 ( -51.64%) displ. norm : 0.1889376 α lambda -0.1175703E-04 maximum displ.: 0.0821211 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -175.6161866 -0.175616E+03 0.123E-02 1.83 0.0 T 2 -175.6161864 0.122905E-06 0.879E-03 1.83 1.0 T 3 -175.6161855 0.945339E-06 0.114E-02 1.83 1.0 T 4 -175.6161867 -0.124407E-05 0.328E-03 1.83 2.7 T 5 -175.6161869 -0.131314E-06 0.685E-04 1.83 12.9 T 6 -175.6161869 -0.319449E-08 0.432E-04 1.83 20.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.074 sec * total energy : -173.5643989 Eh change -0.1413128E-04 Eh gradient norm : 0.0008681 Eh/α predicted -0.5973677E-05 ( -57.73%) displ. norm : 0.2430576 α lambda -0.1777755E-04 maximum displ.: 0.1083207 α in ANC's #3, #2, #16, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -175.6161896 -0.175616E+03 0.154E-02 1.82 0.0 T 2 -175.6161896 0.301619E-07 0.108E-02 1.82 1.0 T 3 -175.6161886 0.955857E-06 0.138E-02 1.82 1.0 T 4 -175.6161899 -0.124901E-05 0.247E-03 1.82 3.6 T 5 -175.6161899 -0.466186E-07 0.736E-04 1.82 12.0 T 6 -175.6161899 -0.411228E-08 0.402E-04 1.82 22.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.076 sec * total energy : -173.5644194 Eh change -0.2043601E-04 Eh gradient norm : 0.0012497 Eh/α predicted -0.9123904E-05 ( -55.35%) displ. norm : 0.2721519 α lambda -0.1904750E-04 maximum displ.: 0.1223124 α in ANC's #3, #2, #16, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -175.6155041 -0.175616E+03 0.178E-02 1.82 0.0 T 2 -175.6155038 0.244476E-06 0.141E-02 1.82 1.0 T 3 -175.6155035 0.297047E-06 0.141E-02 1.82 1.0 T 4 -175.6155044 -0.898292E-06 0.178E-03 1.82 5.0 T 5 -175.6155045 -0.389771E-07 0.102E-03 1.82 8.6 T 6 -175.6155045 -0.716946E-08 0.275E-04 1.82 32.1 T 7 -175.6155045 -0.184201E-09 0.206E-04 1.82 42.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -173.5644398 Eh change -0.2045358E-04 Eh gradient norm : 0.0013159 Eh/α predicted -0.9838970E-05 ( -51.90%) displ. norm : 0.2162475 α lambda -0.1654142E-04 maximum displ.: 0.0950217 α in ANC's #3, #2, #26, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -175.6154828 -0.175615E+03 0.150E-02 1.82 0.0 T 2 -175.6154828 0.516036E-07 0.112E-02 1.82 1.0 T 3 -175.6154823 0.510747E-06 0.129E-02 1.82 1.0 T 4 -175.6154831 -0.831691E-06 0.198E-03 1.82 4.5 T 5 -175.6154832 -0.588126E-07 0.111E-03 1.82 8.0 T 6 -175.6154832 -0.107975E-07 0.262E-04 1.82 33.7 T 7 -175.6154832 -0.268955E-09 0.258E-04 1.82 34.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -173.5644572 Eh change -0.1737112E-04 Eh gradient norm : 0.0011339 Eh/α predicted -0.8447567E-05 ( -51.37%) displ. norm : 0.2207146 α lambda -0.1598588E-04 maximum displ.: 0.1032332 α in ANC's #3, #2, #16, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -175.6147148 -0.175615E+03 0.154E-02 1.81 0.0 T 2 -175.6147142 0.581603E-06 0.144E-02 1.81 1.0 T 3 -175.6147148 -0.652653E-06 0.104E-02 1.81 1.0 T 4 -175.6147151 -0.289535E-06 0.230E-03 1.81 3.8 T 5 -175.6147153 -0.200008E-06 0.181E-03 1.81 4.9 T 6 -175.6147154 -0.351942E-07 0.353E-04 1.81 25.0 T 7 -175.6147154 0.127329E-10 0.253E-04 1.81 34.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5644745 Eh change -0.1734556E-04 Eh gradient norm : 0.0010284 Eh/α predicted -0.8166402E-05 ( -52.92%) displ. norm : 0.1912733 α lambda -0.1599645E-04 maximum displ.: 0.0896226 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -175.6154040 -0.175615E+03 0.143E-02 1.81 0.0 T 2 -175.6154035 0.563824E-06 0.131E-02 1.81 1.0 T 3 -175.6154043 -0.807094E-06 0.974E-03 1.81 1.0 T 4 -175.6154045 -0.193671E-06 0.273E-03 1.81 3.2 T 5 -175.6154048 -0.340638E-06 0.144E-03 1.81 6.1 T 6 -175.6154049 -0.499316E-07 0.615E-04 1.81 14.4 T 7 -175.6154049 -0.572953E-09 0.260E-04 1.81 34.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -173.5644907 Eh change -0.1618357E-04 Eh gradient norm : 0.0009717 Eh/α predicted -0.8130926E-05 ( -49.76%) displ. norm : 0.2169969 α lambda -0.1481186E-04 maximum displ.: 0.1104052 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -175.6148420 -0.175615E+03 0.146E-02 1.81 0.0 T 2 -175.6148421 -0.972280E-07 0.948E-03 1.81 1.0 T 3 -175.6148413 0.848770E-06 0.106E-02 1.81 1.0 T 4 -175.6148425 -0.118919E-05 0.491E-03 1.81 1.8 T 5 -175.6148428 -0.306954E-06 0.999E-04 1.81 8.8 T 6 -175.6148428 -0.830900E-08 0.511E-04 1.81 17.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5645060 Eh change -0.1528268E-04 Eh gradient norm : 0.0014694 Eh/α predicted -0.7563032E-05 ( -50.51%) displ. norm : 0.2076866 α lambda -0.1504800E-04 maximum displ.: 0.1086344 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -175.6153021 -0.175615E+03 0.143E-02 1.80 0.0 T 2 -175.6153020 0.891739E-07 0.958E-03 1.80 1.0 T 3 -175.6153005 0.142951E-05 0.124E-02 1.81 1.0 T 4 -175.6153026 -0.202564E-05 0.530E-03 1.80 1.7 T 5 -175.6153032 -0.585681E-06 0.101E-03 1.80 8.8 T 6 -175.6153032 -0.377554E-08 0.823E-04 1.80 10.7 T 7 -175.6153032 -0.311306E-08 0.328E-04 1.80 27.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5645235 Eh change -0.1752987E-04 Eh gradient norm : 0.0011106 Eh/α predicted -0.7672204E-05 ( -56.23%) displ. norm : 0.2910304 α lambda -0.1854102E-04 maximum displ.: 0.1534644 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -175.6153546 -0.175615E+03 0.187E-02 1.80 0.0 T 2 -175.6153545 0.174686E-06 0.131E-02 1.80 1.0 T 3 -175.6153527 0.179467E-05 0.178E-02 1.80 1.0 T 4 -175.6153548 -0.217171E-05 0.634E-03 1.80 1.4 T 5 -175.6153559 -0.102554E-05 0.117E-03 1.80 7.5 T 6 -175.6153559 -0.479997E-08 0.659E-04 1.80 13.4 T 7 -175.6153559 -0.201305E-08 0.366E-04 1.80 24.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.075 sec * total energy : -173.5645448 Eh change -0.2125592E-04 Eh gradient norm : 0.0008935 Eh/α predicted -0.9620314E-05 ( -54.74%) displ. norm : 0.3433253 α lambda -0.1829817E-04 maximum displ.: 0.1827107 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -175.6152323 -0.175615E+03 0.214E-02 1.80 0.0 T 2 -175.6152322 0.153607E-06 0.149E-02 1.79 1.0 T 3 -175.6152299 0.224216E-05 0.194E-02 1.80 1.0 T 4 -175.6152326 -0.272445E-05 0.769E-03 1.80 1.1 T 5 -175.6152337 -0.106606E-05 0.133E-03 1.79 6.6 T 6 -175.6152337 -0.744240E-08 0.768E-04 1.79 11.5 T 7 -175.6152337 -0.484715E-08 0.368E-04 1.79 24.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.076 sec * total energy : -173.5645652 Eh change -0.2037980E-04 Eh gradient norm : 0.0011824 Eh/α predicted -0.9630296E-05 ( -52.75%) displ. norm : 0.3497551 α lambda -0.1651246E-04 maximum displ.: 0.1881908 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -175.6150931 -0.175615E+03 0.207E-02 1.79 0.0 T 2 -175.6150929 0.244621E-06 0.147E-02 1.79 1.0 T 3 -175.6150913 0.158547E-05 0.176E-02 1.79 1.0 T 4 -175.6150934 -0.209745E-05 0.740E-03 1.79 1.2 T 5 -175.6150940 -0.615577E-06 0.121E-03 1.79 7.3 T 6 -175.6150940 -0.191122E-07 0.508E-04 1.79 17.4 T 7 -175.6150940 -0.782308E-09 0.415E-04 1.79 21.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5645844 Eh change -0.1927600E-04 Eh gradient norm : 0.0012992 Eh/α predicted -0.8707340E-05 ( -54.83%) displ. norm : 0.3283715 α lambda -0.1719799E-04 maximum displ.: 0.1799207 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -175.6155257 -0.175616E+03 0.186E-02 1.79 0.0 T 2 -175.6155255 0.232667E-06 0.129E-02 1.79 1.0 T 3 -175.6155243 0.119947E-05 0.133E-02 1.79 1.0 T 4 -175.6155260 -0.170158E-05 0.608E-03 1.79 1.5 T 5 -175.6155264 -0.417186E-06 0.102E-03 1.79 8.7 T 6 -175.6155264 -0.171635E-07 0.436E-04 1.79 20.3 T 7 -175.6155264 0.160637E-08 0.408E-04 1.79 21.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.074 sec * total energy : -173.5646046 Eh change -0.2014496E-04 Eh gradient norm : 0.0010183 Eh/α predicted -0.9015079E-05 ( -55.25%) displ. norm : 0.4188262 α lambda -0.1884739E-04 maximum displ.: 0.2292786 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -175.6147451 -0.175615E+03 0.236E-02 1.78 0.0 T 2 -175.6147448 0.313431E-06 0.166E-02 1.78 1.0 T 3 -175.6147436 0.121603E-05 0.166E-02 1.78 1.0 T 4 -175.6147456 -0.205814E-05 0.610E-03 1.78 1.4 T 5 -175.6147461 -0.471612E-06 0.128E-03 1.78 6.9 T 6 -175.6147461 -0.223147E-07 0.510E-04 1.78 17.3 T 7 -175.6147461 -0.334722E-09 0.404E-04 1.78 21.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.076 sec * total energy : -173.5646237 Eh change -0.1906890E-04 Eh gradient norm : 0.0015209 Eh/α predicted -0.1016129E-04 ( -46.71%) displ. norm : 0.2906886 α lambda -0.2006687E-04 maximum displ.: 0.1655732 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -175.6164097 -0.175616E+03 0.162E-02 1.78 0.0 T 2 -175.6164094 0.326504E-06 0.125E-02 1.78 1.0 T 3 -175.6164094 0.358494E-07 0.109E-02 1.78 1.0 T 4 -175.6164102 -0.817356E-06 0.677E-03 1.78 1.3 T 5 -175.6164105 -0.343787E-06 0.672E-04 1.78 13.1 T 6 -175.6164105 -0.811337E-08 0.454E-04 1.78 19.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5646384 Eh change -0.1476040E-04 Eh gradient norm : 0.0013943 Eh/α predicted -0.1041093E-04 ( -29.47%) displ. norm : 0.2850007 α lambda -0.1142846E-04 maximum displ.: 0.1616523 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.4319630 α energy gain -0.4473054E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9590746774655334E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010002 0.010008 0.010027 0.010071 0.010122 0.010195 0.010289 0.010342 0.010395 0.010569 0.010724 Highest eigenvalues 2.149930 2.188776 2.296860 2.521060 2.526811 2.533884 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -175.6154440 -0.175615E+03 0.167E-02 1.77 0.0 T 2 -175.6154439 0.793692E-07 0.131E-02 1.77 1.0 T 3 -175.6154441 -0.177733E-06 0.120E-02 1.77 1.0 T 4 -175.6154442 -0.114524E-06 0.456E-03 1.77 1.9 T 5 -175.6154446 -0.396003E-06 0.120E-03 1.77 7.4 T 6 -175.6154446 -0.551969E-08 0.540E-04 1.77 16.4 T 7 -175.6154446 -0.112155E-08 0.233E-04 1.77 37.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -173.5646488 Eh change -0.1038145E-04 Eh gradient norm : 0.0012277 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0251495 α lambda -0.7671706E-05 maximum displ.: 0.0075135 α in ANC's #23, #1, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -175.6159611 -0.175616E+03 0.447E-03 1.77 0.0 T 2 -175.6159612 -0.190065E-07 0.328E-03 1.77 2.7 T 3 -175.6159611 0.862306E-07 0.411E-03 1.77 2.2 T 4 -175.6159612 -0.149315E-06 0.119E-03 1.77 7.4 T 5 -175.6159613 -0.453648E-07 0.439E-04 1.77 20.1 T 6 -175.6159613 -0.219646E-08 0.173E-04 1.77 51.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5646563 Eh change -0.7535308E-05 Eh gradient norm : 0.0006598 Eh/α predicted -0.3849123E-05 ( -48.92%) displ. norm : 0.0263949 α lambda 0.6540508E-06 maximum displ.: 0.0079043 α in ANC's #23, #1, #16, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -175.6164753 -0.175616E+03 0.463E-03 1.77 0.0 T 2 -175.6164754 -0.250485E-07 0.353E-03 1.77 2.5 T 3 -175.6164753 0.499158E-07 0.429E-03 1.77 2.1 T 4 -175.6164754 -0.105549E-06 0.121E-03 1.77 7.3 T 5 -175.6164755 -0.559759E-07 0.468E-04 1.77 18.9 T 6 -175.6164755 -0.149288E-08 0.200E-04 1.77 44.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5646559 Eh change 0.4452331E-06 Eh gradient norm : 0.0015310 Eh/α predicted 0.3241886E-06 ( -27.19%) displ. norm : 0.0285745 α lambda -0.8651445E-05 maximum displ.: 0.0095335 α in ANC's #16, #1, #23, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -175.6162788 -0.175616E+03 0.471E-03 1.77 0.0 T 2 -175.6162788 0.161875E-07 0.324E-03 1.77 2.7 T 3 -175.6162786 0.171330E-06 0.413E-03 1.77 2.1 T 4 -175.6162789 -0.241652E-06 0.115E-03 1.77 7.7 T 5 -175.6162789 -0.132843E-07 0.336E-04 1.77 26.3 T 6 -175.6162789 -0.477442E-08 0.193E-04 1.77 45.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.075 sec * total energy : -173.5646647 Eh change -0.8854994E-05 Eh gradient norm : 0.0008241 Eh/α predicted -0.4327741E-05 ( -51.13%) displ. norm : 0.0633386 α lambda -0.8352767E-05 maximum displ.: 0.0242390 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -175.6157281 -0.175616E+03 0.705E-03 1.77 0.0 T 2 -175.6157277 0.373687E-06 0.676E-03 1.77 1.3 T 3 -175.6157281 -0.396210E-06 0.501E-03 1.77 1.8 T 4 -175.6157283 -0.140046E-06 0.218E-03 1.77 4.1 T 5 -175.6157284 -0.110741E-06 0.597E-04 1.77 14.8 T 6 -175.6157284 -0.660668E-08 0.342E-04 1.77 25.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5646712 Eh change -0.6421446E-05 Eh gradient norm : 0.0010489 Eh/α predicted -0.4184827E-05 ( -34.83%) displ. norm : 0.1194349 α lambda -0.1237803E-04 maximum displ.: 0.0455450 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -175.6149910 -0.175615E+03 0.126E-02 1.78 0.0 T 2 -175.6149906 0.437590E-06 0.117E-02 1.77 1.0 T 3 -175.6149913 -0.687923E-06 0.889E-03 1.78 1.0 T 4 -175.6149916 -0.299090E-06 0.285E-03 1.78 3.1 T 5 -175.6149917 -0.143769E-06 0.112E-03 1.77 7.9 T 6 -175.6149918 -0.506774E-07 0.736E-04 1.78 12.0 T 7 -175.6149918 -0.456291E-08 0.438E-04 1.77 20.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -173.5646770 Eh change -0.5825076E-05 Eh gradient norm : 0.0019581 Eh/α predicted -0.6236775E-05 ( 7.07%) displ. norm : 0.0524565 α lambda -0.9638347E-05 maximum displ.: 0.0219736 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -175.6154650 -0.175615E+03 0.519E-03 1.78 0.0 T 2 -175.6154650 -0.491963E-08 0.406E-03 1.78 2.2 T 3 -175.6154650 0.177329E-07 0.414E-03 1.78 2.1 T 4 -175.6154651 -0.575891E-07 0.118E-03 1.78 7.5 T 5 -175.6154651 -0.837147E-08 0.391E-04 1.78 22.6 T 6 -175.6154651 -0.111086E-08 0.183E-04 1.78 48.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.074 sec * total energy : -173.5646886 Eh change -0.1161399E-04 Eh gradient norm : 0.0011583 Eh/α predicted -0.4828241E-05 ( -58.43%) displ. norm : 0.1776798 α lambda -0.1960897E-04 maximum displ.: 0.0756979 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -175.6160074 -0.175616E+03 0.148E-02 1.78 0.0 T 2 -175.6160074 -0.161717E-07 0.107E-02 1.78 1.0 T 3 -175.6160071 0.277915E-06 0.117E-02 1.78 1.0 T 4 -175.6160076 -0.458170E-06 0.203E-03 1.78 4.4 T 5 -175.6160076 -0.436524E-07 0.765E-04 1.78 11.6 T 6 -175.6160076 -0.612727E-08 0.358E-04 1.78 24.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5647092 Eh change -0.2062026E-04 Eh gradient norm : 0.0009006 Eh/α predicted -0.9942431E-05 ( -51.78%) displ. norm : 0.2334296 α lambda -0.1522543E-04 maximum displ.: 0.1017652 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -175.6155781 -0.175616E+03 0.189E-02 1.78 0.0 T 2 -175.6155782 -0.402068E-07 0.133E-02 1.78 1.0 T 3 -175.6155776 0.527397E-06 0.152E-02 1.78 1.0 T 4 -175.6155784 -0.741266E-06 0.247E-03 1.78 3.6 T 5 -175.6155784 -0.772005E-07 0.113E-03 1.78 7.8 T 6 -175.6155785 -0.114269E-07 0.328E-04 1.78 27.0 T 7 -175.6155785 0.458130E-09 0.264E-04 1.78 33.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.076 sec * total energy : -173.5647258 Eh change -0.1653635E-04 Eh gradient norm : 0.0014896 Eh/α predicted -0.7799715E-05 ( -52.83%) displ. norm : 0.2366235 α lambda -0.1668042E-04 maximum displ.: 0.1043026 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -175.6157209 -0.175616E+03 0.187E-02 1.78 0.0 T 2 -175.6157209 0.560348E-08 0.139E-02 1.78 1.0 T 3 -175.6157206 0.263654E-06 0.140E-02 1.78 1.0 T 4 -175.6157211 -0.512950E-06 0.306E-03 1.78 2.9 T 5 -175.6157213 -0.124445E-06 0.912E-04 1.78 9.7 T 6 -175.6157213 -0.686541E-08 0.329E-04 1.78 26.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.077 sec * total energy : -173.5647423 Eh change -0.1658264E-04 Eh gradient norm : 0.0011170 Eh/α predicted -0.8549026E-05 ( -48.45%) displ. norm : 0.2366235 α lambda 0.0000000E+00 maximum displ.: 0.1043026 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -175.6151414 -0.175615E+03 0.187E-02 1.78 0.0 T 2 -175.6151414 0.539188E-09 0.139E-02 1.78 1.0 T 3 -175.6151411 0.257275E-06 0.140E-02 1.78 1.0 T 4 -175.6151416 -0.497617E-06 0.329E-03 1.78 2.7 T 5 -175.6151417 -0.132357E-06 0.828E-04 1.78 10.7 T 6 -175.6151417 -0.719345E-08 0.334E-04 1.78 26.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.077 sec * total energy : -173.5647431 Eh change -0.7633382E-06 Eh gradient norm : 0.0020055 Eh/α predicted 0.4097222E-08 (-100.54%) displ. norm : 0.0313407 α lambda -0.1233545E-04 maximum displ.: 0.0102922 α in ANC's #16, #15, #23, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -175.6158415 -0.175616E+03 0.371E-03 1.78 0.0 T 2 -175.6158415 -0.651514E-08 0.347E-03 1.78 2.6 T 3 -175.6158416 -0.535193E-07 0.254E-03 1.78 3.5 T 4 -175.6158416 -0.173485E-07 0.698E-04 1.78 12.7 T 5 -175.6158416 -0.161663E-07 0.309E-04 1.78 28.6 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.075 sec * total energy : -173.5647521 Eh change -0.8997744E-05 Eh gradient norm : 0.0010891 Eh/α predicted -0.6176504E-05 ( -31.35%) displ. norm : 0.0915594 α lambda -0.1756918E-04 maximum displ.: 0.0324104 α in ANC's #1, #16, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -175.6161780 -0.175616E+03 0.107E-02 1.78 0.0 T 2 -175.6161781 -0.318895E-07 0.102E-02 1.78 1.0 T 3 -175.6161785 -0.429209E-06 0.666E-03 1.78 1.3 T 4 -175.6161786 -0.561637E-07 0.230E-03 1.78 3.8 T 5 -175.6161787 -0.122557E-06 0.140E-03 1.78 6.3 T 6 -175.6161787 -0.960716E-08 0.320E-04 1.78 27.7 T 7 -175.6161787 -0.447272E-09 0.314E-04 1.78 28.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.076 sec * total energy : -173.5647639 Eh change -0.1175960E-04 Eh gradient norm : 0.0014440 Eh/α predicted -0.8817659E-05 ( -25.02%) displ. norm : 0.1512868 α lambda -0.1038232E-04 maximum displ.: 0.0677807 α in ANC's #16, #1, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -175.6162261 -0.175616E+03 0.118E-02 1.78 0.0 T 2 -175.6162261 -0.177988E-07 0.845E-03 1.78 1.0 T 3 -175.6162260 0.148608E-06 0.876E-03 1.78 1.0 T 4 -175.6162262 -0.229576E-06 0.196E-03 1.78 4.5 T 5 -175.6162263 -0.794717E-07 0.600E-04 1.78 14.7 T 6 -175.6162263 -0.338309E-08 0.291E-04 1.78 30.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5647770 Eh change -0.1310093E-04 Eh gradient norm : 0.0011706 Eh/α predicted -0.5245293E-05 ( -59.96%) displ. norm : 0.4954594 α lambda -0.2812408E-04 maximum displ.: 0.2277479 α in ANC's #16, #1, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -175.6137363 -0.175614E+03 0.384E-02 1.79 0.0 T 2 -175.6137366 -0.352230E-06 0.266E-02 1.79 1.0 T 3 -175.6137341 0.254245E-05 0.301E-02 1.79 1.0 T 4 -175.6137374 -0.328991E-05 0.497E-03 1.79 1.8 T 5 -175.6137379 -0.531298E-06 0.197E-03 1.79 4.5 T 6 -175.6137379 -0.349231E-07 0.870E-04 1.79 10.2 T 7 -175.6137379 -0.342916E-08 0.519E-04 1.79 17.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -173.5647817 Eh change -0.4696264E-05 Eh gradient norm : 0.0039204 Eh/α predicted -0.1559905E-04 ( 232.16%) displ. norm : 0.1306732 α lambda -0.4009090E-04 maximum displ.: 0.0572895 α in ANC's #16, #7, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -175.6155827 -0.175616E+03 0.120E-02 1.78 0.0 T 2 -175.6155829 -0.169383E-06 0.903E-03 1.78 1.0 T 3 -175.6155828 0.116118E-06 0.901E-03 1.78 1.0 T 4 -175.6155830 -0.266042E-06 0.176E-03 1.78 5.0 T 5 -175.6155831 -0.376999E-07 0.116E-03 1.78 7.6 T 6 -175.6155831 -0.991480E-08 0.311E-04 1.78 28.5 T 7 -175.6155831 -0.843528E-09 0.195E-04 1.78 45.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.077 sec * total energy : -173.5648046 Eh change -0.2288943E-04 Eh gradient norm : 0.0015915 Eh/α predicted -0.2038991E-04 ( -10.92%) displ. norm : 0.0850646 α lambda -0.1108654E-04 maximum displ.: 0.0379685 α in ANC's #12, #3, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -175.6161857 -0.175616E+03 0.722E-03 1.78 0.0 T 2 -175.6161858 -0.545170E-07 0.436E-03 1.78 2.0 T 3 -175.6161853 0.525619E-06 0.564E-03 1.78 1.6 T 4 -175.6161858 -0.559961E-06 0.792E-04 1.78 11.2 T 5 -175.6161858 -0.425558E-08 0.423E-04 1.78 20.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.074 sec * total energy : -173.5648174 Eh change -0.1280599E-04 Eh gradient norm : 0.0009602 Eh/α predicted -0.5563383E-05 ( -56.56%) displ. norm : 0.2818946 α lambda -0.2122287E-04 maximum displ.: 0.1125186 α in ANC's #3, #16, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -175.6159377 -0.175616E+03 0.211E-02 1.78 0.0 T 2 -175.6159378 -0.119635E-06 0.129E-02 1.78 1.0 T 3 -175.6159343 0.347252E-05 0.178E-02 1.79 1.0 T 4 -175.6159379 -0.359558E-05 0.141E-03 1.78 6.3 T 5 -175.6159380 -0.101440E-06 0.672E-04 1.78 13.2 T 6 -175.6159380 -0.145279E-07 0.577E-04 1.78 15.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5648422 Eh change -0.2488809E-04 Eh gradient norm : 0.0008075 Eh/α predicted -0.1098807E-04 ( -55.85%) displ. norm : 0.4187975 α lambda -0.2329804E-04 maximum displ.: 0.1737344 α in ANC's #16, #3, #1, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -175.6143483 -0.175614E+03 0.311E-02 1.79 0.0 T 2 -175.6143485 -0.201107E-06 0.192E-02 1.79 1.0 T 3 -175.6143390 0.951226E-05 0.293E-02 1.79 1.0 T 4 -175.6143489 -0.982558E-05 0.252E-03 1.79 3.5 T 5 -175.6143492 -0.325187E-06 0.124E-03 1.79 7.1 T 6 -175.6143492 -0.333874E-07 0.740E-04 1.79 11.9 T 7 -175.6143492 -0.201200E-08 0.432E-04 1.79 20.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.075 sec * total energy : -173.5648601 Eh change -0.1786479E-04 Eh gradient norm : 0.0028062 Eh/α predicted -0.1256213E-04 ( -29.68%) displ. norm : 0.0625008 α lambda -0.2024421E-04 maximum displ.: 0.0284771 α in ANC's #12, #8, #23, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -175.6153800 -0.175615E+03 0.602E-03 1.79 0.0 T 2 -175.6153799 0.376877E-07 0.490E-03 1.79 1.8 T 3 -175.6153800 -0.626978E-07 0.451E-03 1.79 2.0 T 4 -175.6153801 -0.124405E-06 0.200E-03 1.79 4.4 T 5 -175.6153802 -0.590614E-07 0.446E-04 1.79 19.8 T 6 -175.6153802 -0.199043E-08 0.294E-04 1.79 30.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5648746 Eh change -0.1452013E-04 Eh gradient norm : 0.0018234 Eh/α predicted -0.1016387E-04 ( -30.00%) displ. norm : 0.2801261 α lambda -0.2344828E-04 maximum displ.: 0.1254044 α in ANC's #12, #3, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -175.6161071 -0.175616E+03 0.203E-02 1.79 0.0 T 2 -175.6161066 0.492018E-06 0.134E-02 1.78 1.0 T 3 -175.6160984 0.818194E-05 0.215E-02 1.79 1.0 T 4 -175.6161071 -0.869005E-05 0.337E-03 1.79 2.6 T 5 -175.6161078 -0.701963E-06 0.963E-04 1.79 9.2 T 6 -175.6161078 -0.187947E-07 0.484E-04 1.79 18.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.074 sec * total energy : -173.5648975 Eh change -0.2285037E-04 Eh gradient norm : 0.0011188 Eh/α predicted -0.1213313E-04 ( -46.90%) displ. norm : 0.2754325 α lambda -0.1785526E-04 maximum displ.: 0.1194849 α in ANC's #3, #1, #12, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -175.6154956 -0.175615E+03 0.204E-02 1.79 0.0 T 2 -175.6154958 -0.153783E-06 0.140E-02 1.79 1.0 T 3 -175.6154947 0.109641E-05 0.184E-02 1.79 1.0 T 4 -175.6154961 -0.144393E-05 0.143E-03 1.79 6.2 T 5 -175.6154962 -0.447343E-07 0.115E-03 1.79 7.7 T 6 -175.6154962 -0.116833E-07 0.818E-04 1.79 10.8 T 7 -175.6154962 -0.389414E-08 0.251E-04 1.79 35.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.074 sec * total energy : -173.5649175 Eh change -0.2004816E-04 Eh gradient norm : 0.0015221 Eh/α predicted -0.9231054E-05 ( -53.96%) displ. norm : 0.3068789 α lambda -0.3041675E-04 maximum displ.: 0.1331392 α in ANC's #3, #12, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -175.6158467 -0.175616E+03 0.234E-02 1.79 0.0 T 2 -175.6158467 -0.482306E-07 0.186E-02 1.79 1.0 T 3 -175.6158468 -0.121114E-06 0.172E-02 1.79 1.0 T 4 -175.6158476 -0.740561E-06 0.495E-03 1.79 1.8 T 5 -175.6158479 -0.366594E-06 0.126E-03 1.79 7.0 T 6 -175.6158479 0.372475E-08 0.135E-03 1.79 6.6 T 7 -175.6158479 -0.184490E-07 0.407E-04 1.79 21.7 T 8 -175.6158479 -0.305221E-08 0.268E-04 1.79 32.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.074 sec * total energy : -173.5649408 Eh change -0.2329185E-04 Eh gradient norm : 0.0017062 Eh/α predicted -0.1584636E-04 ( -31.97%) displ. norm : 0.2702334 α lambda -0.1625131E-04 maximum displ.: 0.1216154 α in ANC's #3, #1, #16, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -175.6139545 -0.175614E+03 0.190E-02 1.79 0.0 T 2 -175.6139547 -0.210351E-06 0.123E-02 1.79 1.0 T 3 -175.6139523 0.240705E-05 0.171E-02 1.79 1.0 T 4 -175.6139550 -0.270188E-05 0.383E-03 1.79 2.3 T 5 -175.6139551 -0.119501E-06 0.109E-03 1.79 8.1 T 6 -175.6139551 -0.593155E-08 0.650E-04 1.79 13.6 T 7 -175.6139551 -0.405672E-08 0.293E-04 1.79 30.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.074 sec * total energy : -173.5649468 Eh change -0.5942776E-05 Eh gradient norm : 0.0035427 Eh/α predicted -0.8389420E-05 ( 41.17%) displ. norm : 0.0796966 α lambda -0.3488782E-04 maximum displ.: 0.0273288 α in ANC's #31, #12, #33, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -175.6150539 -0.175615E+03 0.844E-03 1.79 0.0 T 2 -175.6150534 0.498107E-06 0.659E-03 1.79 1.3 T 3 -175.6150527 0.688020E-06 0.807E-03 1.79 1.1 T 4 -175.6150540 -0.128134E-05 0.257E-03 1.79 3.4 T 5 -175.6150545 -0.457886E-06 0.934E-04 1.79 9.5 T 6 -175.6150545 -0.214528E-07 0.429E-04 1.79 20.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5649692 Eh change -0.2240526E-04 Eh gradient norm : 0.0022747 Eh/α predicted -0.1756145E-04 ( -21.62%) displ. norm : 0.0922715 α lambda -0.2846935E-04 maximum displ.: 0.0335510 α in ANC's #3, #8, #13, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -175.6156865 -0.175616E+03 0.867E-03 1.79 0.0 T 2 -175.6156860 0.486462E-06 0.763E-03 1.79 1.2 T 3 -175.6156864 -0.425639E-06 0.678E-03 1.79 1.3 T 4 -175.6156869 -0.524893E-06 0.239E-03 1.79 3.7 T 5 -175.6156871 -0.153023E-06 0.122E-03 1.79 7.2 T 6 -175.6156871 -0.506152E-07 0.445E-04 1.79 19.8 T 7 -175.6156871 -0.701476E-09 0.239E-04 1.79 37.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.074 sec * total energy : -173.5649843 Eh change -0.1508703E-04 Eh gradient norm : 0.0013411 Eh/α predicted -0.1435531E-04 ( -4.85%) displ. norm : 0.1860881 α lambda -0.1156866E-04 maximum displ.: 0.0854763 α in ANC's #3, #1, #16, ... * RMSD in coord.: 0.3099413 α energy gain -0.3458380E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9571628876935752E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010001 0.010003 0.010023 0.010064 0.010120 0.010185 0.010280 0.010334 0.010381 0.010550 0.010734 Highest eigenvalues 2.152246 2.188358 2.295213 2.521063 2.526658 2.534970 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -175.6157388 -0.175616E+03 0.132E-02 1.80 0.0 T 2 -175.6157388 -0.568438E-07 0.845E-03 1.80 1.0 T 3 -175.6157381 0.712822E-06 0.119E-02 1.80 1.0 T 4 -175.6157389 -0.788046E-06 0.131E-03 1.79 6.8 T 5 -175.6157389 -0.317949E-07 0.678E-04 1.80 13.0 T 6 -175.6157389 -0.468154E-08 0.289E-04 1.80 30.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.077 sec * total energy : -173.5649962 Eh change -0.1196888E-04 Eh gradient norm : 0.0010062 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0270760 α lambda -0.6786418E-05 maximum displ.: 0.0129253 α in ANC's #16, #25, #31, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -175.6163060 -0.175616E+03 0.567E-03 1.79 0.0 T 2 -175.6163055 0.419137E-06 0.623E-03 1.79 1.4 T 3 -175.6163062 -0.624369E-06 0.335E-03 1.79 2.6 T 4 -175.6163062 -0.718727E-07 0.211E-03 1.79 4.2 T 5 -175.6163063 -0.435596E-07 0.512E-04 1.79 17.3 T 6 -175.6163063 -0.495956E-08 0.385E-04 1.79 23.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.074 sec * total energy : -173.5650032 Eh change -0.6972331E-05 Eh gradient norm : 0.0004920 Eh/α predicted -0.3409302E-05 ( -51.10%) displ. norm : 0.0645808 α lambda -0.9019498E-05 maximum displ.: 0.0352472 α in ANC's #16, #25, #31, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -175.6166612 -0.175617E+03 0.765E-03 1.79 0.0 T 2 -175.6166603 0.877563E-06 0.750E-03 1.79 1.2 T 3 -175.6166613 -0.104565E-05 0.492E-03 1.79 1.8 T 4 -175.6166616 -0.294626E-06 0.370E-03 1.79 2.4 T 5 -175.6166617 -0.774506E-07 0.723E-04 1.79 12.2 T 6 -175.6166617 -0.101706E-07 0.420E-04 1.79 21.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5650129 Eh change -0.9653952E-05 Eh gradient norm : 0.0008942 Eh/α predicted -0.4524793E-05 ( -53.13%) displ. norm : 0.0897174 α lambda -0.8811273E-05 maximum displ.: 0.0501112 α in ANC's #16, #25, #15, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -175.6164247 -0.175616E+03 0.946E-03 1.79 0.0 T 2 -175.6164235 0.121568E-05 0.872E-03 1.79 1.0 T 3 -175.6164245 -0.102229E-05 0.671E-03 1.79 1.3 T 4 -175.6164251 -0.640594E-06 0.450E-03 1.79 2.0 T 5 -175.6164252 -0.132012E-06 0.789E-04 1.79 11.2 T 6 -175.6164253 -0.211733E-07 0.435E-04 1.79 20.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.074 sec * total energy : -173.5650225 Eh change -0.9612326E-05 Eh gradient norm : 0.0008253 Eh/α predicted -0.4422498E-05 ( -53.99%) displ. norm : 0.1030002 α lambda -0.8291289E-05 maximum displ.: 0.0589022 α in ANC's #16, #25, #15, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -175.6161446 -0.175616E+03 0.103E-02 1.79 0.0 T 2 -175.6161444 0.176282E-06 0.834E-03 1.79 1.1 T 3 -175.6161444 0.679299E-08 0.764E-03 1.79 1.2 T 4 -175.6161447 -0.343067E-06 0.289E-03 1.79 3.1 T 5 -175.6161448 -0.692941E-07 0.602E-04 1.79 14.7 T 6 -175.6161448 -0.336786E-08 0.364E-04 1.79 24.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.074 sec * total energy : -173.5650321 Eh change -0.9603133E-05 Eh gradient norm : 0.0008017 Eh/α predicted -0.4167668E-05 ( -56.60%) displ. norm : 0.1602287 α lambda -0.1306202E-04 maximum displ.: 0.0914630 α in ANC's #16, #15, #25, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -175.6156442 -0.175616E+03 0.151E-02 1.79 0.0 T 2 -175.6156442 0.294960E-07 0.104E-02 1.79 1.0 T 3 -175.6156430 0.119781E-05 0.151E-02 1.79 1.0 T 4 -175.6156444 -0.135260E-05 0.265E-03 1.79 3.3 T 5 -175.6156446 -0.235546E-06 0.822E-04 1.79 10.8 T 6 -175.6156446 -0.325122E-08 0.520E-04 1.79 17.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.074 sec * total energy : -173.5650424 Eh change -0.1033393E-04 Eh gradient norm : 0.0017142 Eh/α predicted -0.6605789E-05 ( -36.08%) displ. norm : 0.1731352 α lambda -0.1712783E-04 maximum displ.: 0.0977547 α in ANC's #16, #15, #25, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -175.6151649 -0.175615E+03 0.165E-02 1.79 0.0 T 2 -175.6151645 0.455134E-06 0.134E-02 1.79 1.0 T 3 -175.6151643 0.197936E-06 0.134E-02 1.79 1.0 T 4 -175.6151652 -0.958490E-06 0.329E-03 1.79 2.7 T 5 -175.6151654 -0.193750E-06 0.105E-03 1.79 8.4 T 6 -175.6151654 -0.129922E-07 0.519E-04 1.79 17.0 T 7 -175.6151654 -0.483021E-08 0.348E-04 1.79 25.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5650565 Eh change -0.1412332E-04 Eh gradient norm : 0.0022508 Eh/α predicted -0.8678492E-05 ( -38.55%) displ. norm : 0.0550849 α lambda -0.1525262E-04 maximum displ.: 0.0300022 α in ANC's #16, #15, #6, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -175.6156748 -0.175616E+03 0.562E-03 1.79 0.0 T 2 -175.6156744 0.407504E-06 0.488E-03 1.79 1.8 T 3 -175.6156746 -0.216545E-06 0.445E-03 1.79 2.0 T 4 -175.6156749 -0.349691E-06 0.213E-03 1.79 4.1 T 5 -175.6156750 -0.852587E-07 0.627E-04 1.79 14.1 T 6 -175.6156750 -0.178556E-07 0.232E-04 1.79 38.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5650690 Eh change -0.1250040E-04 Eh gradient norm : 0.0016018 Eh/α predicted -0.7651621E-05 ( -38.79%) displ. norm : 0.3300391 α lambda -0.3284906E-04 maximum displ.: 0.1895388 α in ANC's #16, #15, #6, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -175.6158688 -0.175616E+03 0.298E-02 1.79 0.0 T 2 -175.6158648 0.402134E-05 0.222E-02 1.79 1.0 T 3 -175.6158564 0.839562E-05 0.264E-02 1.79 1.0 T 4 -175.6158707 -0.142413E-04 0.812E-03 1.79 1.1 T 5 -175.6158715 -0.837667E-06 0.253E-03 1.79 3.5 T 6 -175.6158718 -0.283285E-06 0.777E-04 1.79 11.4 T 7 -175.6158718 0.770271E-08 0.688E-04 1.79 12.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -173.5650983 Eh change -0.2928858E-04 Eh gradient norm : 0.0014361 Eh/α predicted -0.1723833E-04 ( -41.14%) displ. norm : 0.1162520 α lambda -0.1358033E-04 maximum displ.: 0.0647716 α in ANC's #16, #15, #6, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -175.6165851 -0.175617E+03 0.108E-02 1.79 0.0 T 2 -175.6165851 0.716875E-08 0.858E-03 1.79 1.0 T 3 -175.6165850 0.729508E-07 0.883E-03 1.79 1.0 T 4 -175.6165853 -0.276308E-06 0.209E-03 1.79 4.2 T 5 -175.6165854 -0.825952E-07 0.938E-04 1.79 9.4 T 6 -175.6165854 -0.782512E-08 0.340E-04 1.79 26.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5651124 Eh change -0.1413471E-04 Eh gradient norm : 0.0007733 Eh/α predicted -0.6831717E-05 ( -51.67%) displ. norm : 0.4662484 α lambda -0.2746163E-04 maximum displ.: 0.2741505 α in ANC's #16, #15, #6, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -175.6137086 -0.175614E+03 0.412E-02 1.79 0.0 T 2 -175.6137096 -0.101944E-05 0.274E-02 1.79 1.0 T 3 -175.6137039 0.567588E-05 0.395E-02 1.79 1.0 T 4 -175.6137104 -0.651840E-05 0.388E-03 1.79 2.3 T 5 -175.6137106 -0.172729E-06 0.281E-03 1.79 3.1 T 6 -175.6137106 -0.284525E-07 0.611E-04 1.79 14.5 T 7 -175.6137107 -0.421321E-08 0.311E-04 1.79 28.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.074 sec * total energy : -173.5651044 Eh change 0.8009279E-05 Eh gradient norm : 0.0053359 Eh/α predicted -0.1505876E-04 (-288.02%) displ. norm : 0.1279656 α lambda -0.6589130E-04 maximum displ.: 0.0720439 α in ANC's #16, #15, #25, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -175.6158861 -0.175616E+03 0.128E-02 1.79 0.0 T 2 -175.6158862 -0.104718E-06 0.855E-03 1.79 1.0 T 3 -175.6158836 0.259692E-05 0.124E-02 1.79 1.0 T 4 -175.6158867 -0.309123E-05 0.226E-03 1.79 3.9 T 5 -175.6158867 -0.612346E-07 0.123E-03 1.79 7.2 T 6 -175.6158868 -0.508433E-07 0.473E-04 1.79 18.7 T 7 -175.6158868 -0.106473E-08 0.257E-04 1.79 34.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.076 sec * total energy : -173.5651413 Eh change -0.3682331E-04 Eh gradient norm : 0.0017141 Eh/α predicted -0.3348901E-04 ( -9.05%) displ. norm : 0.1164361 α lambda -0.1479623E-04 maximum displ.: 0.0627560 α in ANC's #16, #6, #15, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -175.6164845 -0.175616E+03 0.100E-02 1.79 0.0 T 2 -175.6164846 -0.642329E-07 0.625E-03 1.79 1.4 T 3 -175.6164837 0.925237E-06 0.842E-03 1.79 1.0 T 4 -175.6164847 -0.990683E-06 0.228E-03 1.79 3.9 T 5 -175.6164847 -0.524403E-07 0.579E-04 1.79 15.3 T 6 -175.6164847 -0.399498E-08 0.323E-04 1.79 27.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.074 sec * total energy : -173.5651579 Eh change -0.1660299E-04 Eh gradient norm : 0.0008485 Eh/α predicted -0.7447158E-05 ( -55.15%) displ. norm : 0.4074434 α lambda -0.2811974E-04 maximum displ.: 0.2353829 α in ANC's #16, #6, #15, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -175.6152255 -0.175615E+03 0.337E-02 1.79 0.0 T 2 -175.6152258 -0.376984E-06 0.210E-02 1.79 1.0 T 3 -175.6152215 0.435584E-05 0.263E-02 1.79 1.0 T 4 -175.6152261 -0.456728E-05 0.550E-03 1.79 1.6 T 5 -175.6152264 -0.390517E-06 0.145E-03 1.79 6.1 T 6 -175.6152265 -0.998705E-08 0.756E-04 1.79 11.7 T 7 -175.6152265 -0.227149E-08 0.450E-04 1.79 19.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5651908 Eh change -0.3294366E-04 Eh gradient norm : 0.0021080 Eh/α predicted -0.1510683E-04 ( -54.14%) displ. norm : 0.2165904 α lambda -0.2292243E-04 maximum displ.: 0.1229001 α in ANC's #16, #6, #15, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -175.6147733 -0.175615E+03 0.175E-02 1.79 0.0 T 2 -175.6147733 -0.534744E-07 0.115E-02 1.79 1.0 T 3 -175.6147723 0.104946E-05 0.145E-02 1.79 1.0 T 4 -175.6147735 -0.120841E-05 0.233E-03 1.79 3.8 T 5 -175.6147736 -0.130206E-06 0.479E-04 1.79 18.4 T 6 -175.6147736 -0.371304E-08 0.505E-04 1.79 17.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5652064 Eh change -0.1554890E-04 Eh gradient norm : 0.0028024 Eh/α predicted -0.1200398E-04 ( -22.80%) displ. norm : 0.1583719 α lambda -0.3922000E-04 maximum displ.: 0.0767006 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -175.6161641 -0.175616E+03 0.141E-02 1.78 0.0 T 2 -175.6161640 0.843150E-07 0.125E-02 1.78 1.0 T 3 -175.6161643 -0.240125E-06 0.990E-03 1.78 1.0 T 4 -175.6161645 -0.213423E-06 0.261E-03 1.78 3.4 T 5 -175.6161646 -0.145215E-06 0.124E-03 1.78 7.1 T 6 -175.6161646 -0.174479E-07 0.484E-04 1.78 18.3 T 7 -175.6161646 -0.140270E-08 0.252E-04 1.78 35.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.073 sec * total energy : -173.5652296 Eh change -0.2322982E-04 Eh gradient norm : 0.0017026 Eh/α predicted -0.2010510E-04 ( -13.45%) displ. norm : 0.3818112 α lambda -0.2475115E-04 maximum displ.: 0.2118899 α in ANC's #16, #6, #12, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -175.6149028 -0.175615E+03 0.304E-02 1.78 0.0 T 2 -175.6149021 0.683435E-06 0.203E-02 1.78 1.0 T 3 -175.6148918 0.103406E-04 0.283E-02 1.78 1.0 T 4 -175.6149037 -0.119162E-04 0.651E-03 1.78 1.4 T 5 -175.6149040 -0.315352E-06 0.158E-03 1.78 5.6 T 6 -175.6149041 -0.415414E-07 0.876E-04 1.78 10.1 T 7 -175.6149041 -0.404285E-08 0.476E-04 1.78 18.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5652461 Eh change -0.1651608E-04 Eh gradient norm : 0.0032351 Eh/α predicted -0.1317872E-04 ( -20.21%) displ. norm : 0.0611339 α lambda -0.3211118E-04 maximum displ.: 0.0234552 α in ANC's #12, #13, #16, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -175.6161810 -0.175616E+03 0.636E-03 1.78 0.0 T 2 -175.6161803 0.721044E-06 0.565E-03 1.78 1.6 T 3 -175.6161807 -0.420928E-06 0.543E-03 1.78 1.6 T 4 -175.6161810 -0.280883E-06 0.250E-03 1.78 3.5 T 5 -175.6161814 -0.436559E-06 0.466E-04 1.78 19.0 T 6 -175.6161814 -0.462447E-08 0.478E-04 1.78 18.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.075 sec * total energy : -173.5652686 Eh change -0.2244665E-04 Eh gradient norm : 0.0016085 Eh/α predicted -0.1611668E-04 ( -28.20%) displ. norm : 0.2802275 α lambda -0.2833313E-04 maximum displ.: 0.1377736 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -175.6166003 -0.175617E+03 0.210E-02 1.78 0.0 T 2 -175.6165988 0.152999E-05 0.134E-02 1.78 1.0 T 3 -175.6165738 0.249937E-04 0.223E-02 1.78 1.0 T 4 -175.6165999 -0.260598E-04 0.559E-03 1.78 1.6 T 5 -175.6166013 -0.139970E-05 0.765E-04 1.78 11.6 T 6 -175.6166013 -0.550824E-08 0.708E-04 1.78 12.5 T 7 -175.6166013 -0.438916E-08 0.312E-04 1.78 28.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.5652929 Eh change -0.2430983E-04 Eh gradient norm : 0.0014222 Eh/α predicted -0.1465939E-04 ( -39.70%) displ. norm : 0.1899020 α lambda -0.1338902E-04 maximum displ.: 0.0946243 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -175.6164154 -0.175616E+03 0.151E-02 1.78 0.0 T 2 -175.6164155 -0.137203E-06 0.969E-03 1.78 1.0 T 3 -175.6164146 0.937619E-06 0.157E-02 1.78 1.0 T 4 -175.6164156 -0.100064E-05 0.148E-03 1.78 6.0 T 5 -175.6164157 -0.649144E-07 0.624E-04 1.78 14.2 T 6 -175.6164157 -0.434991E-08 0.330E-04 1.78 26.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5653046 Eh change -0.1170910E-04 Eh gradient norm : 0.0017188 Eh/α predicted -0.6806477E-05 ( -41.87%) displ. norm : 0.2074316 α lambda -0.1921985E-04 maximum displ.: 0.0924519 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -175.6163320 -0.175616E+03 0.167E-02 1.78 0.0 T 2 -175.6163315 0.444964E-06 0.112E-02 1.79 1.0 T 3 -175.6163250 0.651548E-05 0.189E-02 1.78 1.0 T 4 -175.6163318 -0.678514E-05 0.352E-03 1.78 2.5 T 5 -175.6163326 -0.786155E-06 0.766E-04 1.78 11.5 T 6 -175.6163326 -0.119449E-07 0.586E-04 1.78 15.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.076 sec * total energy : -173.5653213 Eh change -0.1668278E-04 Eh gradient norm : 0.0019464 Eh/α predicted -0.9796967E-05 ( -41.27%) displ. norm : 0.1461851 α lambda -0.2204653E-04 maximum displ.: 0.0503894 α in ANC's #3, #12, #16, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -175.6174687 -0.175617E+03 0.146E-02 1.79 0.0 T 2 -175.6174679 0.824300E-06 0.997E-03 1.79 1.0 T 3 -175.6174614 0.654977E-05 0.145E-02 1.79 1.0 T 4 -175.6174694 -0.798697E-05 0.446E-03 1.79 2.0 T 5 -175.6174699 -0.511711E-06 0.998E-04 1.79 8.9 T 6 -175.6174699 -0.231709E-07 0.957E-04 1.79 9.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.076 sec * total energy : -173.5653311 Eh change -0.9882288E-05 Eh gradient norm : 0.0023344 Eh/α predicted -0.1112879E-04 ( 12.61%) displ. norm : 0.2207741 α lambda -0.2309248E-04 maximum displ.: 0.1117717 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -175.6157757 -0.175616E+03 0.169E-02 1.79 0.0 T 2 -175.6157760 -0.247271E-06 0.106E-02 1.79 1.0 T 3 -175.6157740 0.198957E-05 0.159E-02 1.79 1.0 T 4 -175.6157761 -0.214214E-05 0.231E-03 1.79 3.8 T 5 -175.6157762 -0.538104E-07 0.787E-04 1.79 11.2 T 6 -175.6157762 -0.547897E-08 0.439E-04 1.79 20.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.075 sec * total energy : -173.5653400 Eh change -0.8837264E-05 Eh gradient norm : 0.0022904 Eh/α predicted -0.1211027E-04 ( 37.04%) displ. norm : 0.0553457 α lambda -0.1847392E-04 maximum displ.: 0.0271788 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -175.6165069 -0.175617E+03 0.624E-03 1.79 0.0 T 2 -175.6165069 0.301162E-07 0.456E-03 1.79 1.9 T 3 -175.6165065 0.402496E-06 0.661E-03 1.79 1.3 T 4 -175.6165069 -0.495363E-06 0.142E-03 1.79 6.2 T 5 -175.6165071 -0.112420E-06 0.477E-04 1.79 18.5 T 6 -175.6165071 -0.687467E-08 0.288E-04 1.79 30.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.079 sec * total energy : -173.5653490 Eh change -0.9055761E-05 Eh gradient norm : 0.0013486 Eh/α predicted -0.9270195E-05 ( 2.37%) displ. norm : 0.0542261 α lambda -0.7391999E-05 maximum displ.: 0.0237247 α in ANC's #3, #16, #2, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -175.6167350 -0.175617E+03 0.518E-03 1.78 0.0 T 2 -175.6167350 0.142768E-07 0.372E-03 1.78 2.4 T 3 -175.6167348 0.238614E-06 0.503E-03 1.78 1.8 T 4 -175.6167351 -0.337271E-06 0.874E-04 1.78 10.1 T 5 -175.6167351 -0.146693E-07 0.439E-04 1.78 20.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.076 sec * total energy : -173.5653563 Eh change -0.7291006E-05 Eh gradient norm : 0.0010449 Eh/α predicted -0.3701661E-05 ( -49.23%) displ. norm : 0.2114384 α lambda -0.1142669E-04 maximum displ.: 0.0882603 α in ANC's #16, #3, #12, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -175.6164551 -0.175616E+03 0.151E-02 1.78 0.0 T 2 -175.6164552 -0.798808E-07 0.921E-03 1.78 1.0 T 3 -175.6164539 0.135150E-05 0.131E-02 1.78 1.0 T 4 -175.6164553 -0.142605E-05 0.841E-04 1.78 10.5 T 5 -175.6164553 -0.552177E-08 0.613E-04 1.78 14.4 T 6 -175.6164553 -0.817988E-08 0.301E-04 1.78 29.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.076 sec * total energy : -173.5653685 Eh change -0.1213815E-04 Eh gradient norm : 0.0015713 Eh/α predicted -0.5823655E-05 ( -52.02%) displ. norm : 0.2100324 α lambda -0.1229112E-04 maximum displ.: 0.0967004 α in ANC's #3, #16, #2, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -175.6166381 -0.175617E+03 0.150E-02 1.78 0.0 T 2 -175.6166382 -0.343516E-07 0.101E-02 1.78 1.0 T 3 -175.6166374 0.773730E-06 0.143E-02 1.78 1.0 T 4 -175.6166383 -0.916688E-06 0.179E-03 1.78 4.9 T 5 -175.6166384 -0.384808E-07 0.678E-04 1.78 13.0 T 6 -175.6166384 -0.185958E-08 0.361E-04 1.78 24.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.077 sec * total energy : -173.5653810 Eh change -0.1257594E-04 Eh gradient norm : 0.0013260 Eh/α predicted -0.6263201E-05 ( -50.20%) displ. norm : 0.2783151 α lambda -0.1071039E-04 maximum displ.: 0.1239017 α in ANC's #3, #16, #2, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -175.6158412 -0.175616E+03 0.194E-02 1.78 0.0 T 2 -175.6158413 -0.125343E-06 0.121E-02 1.78 1.0 T 3 -175.6158396 0.172475E-05 0.179E-02 1.78 1.0 T 4 -175.6158414 -0.182753E-05 0.219E-03 1.78 4.0 T 5 -175.6158415 -0.964415E-07 0.741E-04 1.78 11.9 T 6 -175.6158415 -0.140841E-08 0.541E-04 1.78 16.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.077 sec * total energy : -173.5653905 Eh change -0.9429477E-05 Eh gradient norm : 0.0016449 Eh/α predicted -0.5534516E-05 ( -41.31%) displ. norm : 0.1817860 α lambda -0.1572332E-04 maximum displ.: 0.0961798 α in ANC's #3, #2, #4, ... * RMSD in coord.: 0.3662178 α energy gain -0.4062053E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9601024027507496E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010002 0.010006 0.010025 0.010069 0.010123 0.010197 0.010283 0.010334 0.010383 0.010571 0.010753 Highest eigenvalues 2.153445 2.187177 2.294805 2.520991 2.524541 2.535084 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -175.6168309 -0.175617E+03 0.132E-02 1.78 0.0 T 2 -175.6168311 -0.121442E-06 0.961E-03 1.78 1.0 T 3 -175.6168304 0.605529E-06 0.121E-02 1.78 1.0 T 4 -175.6168314 -0.935070E-06 0.331E-03 1.78 2.7 T 5 -175.6168316 -0.188763E-06 0.122E-03 1.78 7.2 T 6 -175.6168316 -0.412689E-08 0.601E-04 1.78 14.7 T 7 -175.6168316 -0.488311E-08 0.293E-04 1.78 30.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.077 sec * total energy : -173.5653998 Eh change -0.9383500E-05 Eh gradient norm : 0.0015898 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0267916 α lambda -0.8544396E-05 maximum displ.: 0.0075121 α in ANC's #24, #25, #5, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -175.6166586 -0.175617E+03 0.405E-03 1.78 0.0 T 2 -175.6166586 0.960625E-08 0.345E-03 1.78 2.6 T 3 -175.6166586 -0.206142E-07 0.314E-03 1.78 2.8 T 4 -175.6166587 -0.689647E-07 0.110E-03 1.78 8.0 T 5 -175.6166587 -0.127848E-07 0.412E-04 1.78 21.5 T 6 -175.6166587 -0.268415E-08 0.215E-04 1.78 41.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.077 sec * total energy : -173.5654084 Eh change -0.8510255E-05 Eh gradient norm : 0.0004951 Eh/α predicted -0.4279523E-05 ( -49.71%) displ. norm : 0.0524487 α lambda -0.7857323E-05 maximum displ.: 0.0160480 α in ANC's #25, #24, #5, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -175.6165728 -0.175617E+03 0.614E-03 1.78 0.0 T 2 -175.6165727 0.990807E-07 0.425E-03 1.78 2.1 T 3 -175.6165721 0.617415E-06 0.556E-03 1.78 1.6 T 4 -175.6165730 -0.910916E-06 0.204E-03 1.78 4.3 T 5 -175.6165731 -0.577570E-07 0.599E-04 1.78 14.8 T 6 -175.6165731 -0.150166E-08 0.383E-04 1.78 23.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.076 sec * total energy : -173.5654164 Eh change -0.8027312E-05 Eh gradient norm : 0.0011573 Eh/α predicted -0.3934240E-05 ( -50.99%) displ. norm : 0.1084083 α lambda -0.1210055E-04 maximum displ.: 0.0357049 α in ANC's #25, #5, #24, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -175.6165971 -0.175617E+03 0.119E-02 1.79 0.0 T 2 -175.6165964 0.699695E-06 0.128E-02 1.79 1.0 T 3 -175.6165974 -0.980969E-06 0.757E-03 1.79 1.2 T 4 -175.6165974 -0.681094E-07 0.412E-03 1.79 2.1 T 5 -175.6165976 -0.179570E-06 0.671E-04 1.79 13.2 T 6 -175.6165976 -0.600079E-08 0.593E-04 1.79 14.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.076 sec * total energy : -173.5654209 Eh change -0.4476499E-05 Eh gradient norm : 0.0020779 Eh/α predicted -0.6082169E-05 ( 35.87%) displ. norm : 0.0421166 α lambda -0.1210453E-04 maximum displ.: 0.0146131 α in ANC's #25, #5, #24, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -175.6167793 -0.175617E+03 0.528E-03 1.79 0.0 T 2 -175.6167794 -0.283648E-07 0.441E-03 1.79 2.0 T 3 -175.6167794 -0.428766E-07 0.374E-03 1.79 2.4 T 4 -175.6167794 -0.267650E-07 0.147E-03 1.79 6.0 T 5 -175.6167795 -0.299439E-07 0.521E-04 1.79 17.0 T 6 -175.6167795 -0.186805E-08 0.216E-04 1.79 40.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.076 sec * total energy : -173.5654289 Eh change -0.8045510E-05 Eh gradient norm : 0.0012680 Eh/α predicted -0.6064143E-05 ( -24.63%) displ. norm : 0.0521796 α lambda -0.7290808E-05 maximum displ.: 0.0200231 α in ANC's #25, #5, #15, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -175.6170317 -0.175617E+03 0.645E-03 1.79 0.0 T 2 -175.6170316 0.142411E-06 0.698E-03 1.79 1.3 T 3 -175.6170319 -0.343580E-06 0.380E-03 1.79 2.3 T 4 -175.6170319 -0.723222E-08 0.215E-03 1.79 4.1 T 5 -175.6170320 -0.592148E-07 0.641E-04 1.79 13.8 T 6 -175.6170320 -0.425325E-08 0.452E-04 1.79 19.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.074 sec * total energy : -173.5654351 Eh change -0.6184329E-05 Eh gradient norm : 0.0007361 Eh/α predicted -0.3650006E-05 ( -40.98%) displ. norm : 0.0536460 α lambda -0.4306907E-05 maximum displ.: 0.0214630 α in ANC's #25, #5, #15, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -175.6170595 -0.175617E+03 0.480E-03 1.79 0.0 T 2 -175.6170593 0.262680E-06 0.451E-03 1.79 2.0 T 3 -175.6170595 -0.226641E-06 0.347E-03 1.79 2.5 T 4 -175.6170596 -0.109280E-06 0.143E-03 1.79 6.2 T 5 -175.6170597 -0.538489E-07 0.273E-04 1.79 32.4 T 6 -175.6170597 -0.101579E-09 0.200E-04 1.79 44.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.076 sec * total energy : -173.5654406 Eh change -0.5480563E-05 Eh gradient norm : 0.0007165 Eh/α predicted -0.2156880E-05 ( -60.64%) displ. norm : 0.1926508 α lambda -0.1238220E-04 maximum displ.: 0.0779621 α in ANC's #25, #15, #5, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -175.6167346 -0.175617E+03 0.164E-02 1.79 0.0 T 2 -175.6167327 0.183018E-05 0.145E-02 1.79 1.0 T 3 -175.6167337 -0.915940E-06 0.122E-02 1.79 1.0 T 4 -175.6167351 -0.147591E-05 0.404E-03 1.79 2.2 T 5 -175.6167354 -0.275751E-06 0.673E-04 1.79 13.1 T 6 -175.6167354 0.781711E-09 0.463E-04 1.79 19.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.076 sec * total energy : -173.5654526 Eh change -0.1200433E-04 Eh gradient norm : 0.0012453 Eh/α predicted -0.6293858E-05 ( -47.57%) displ. norm : 0.1385575 α lambda -0.6879310E-05 maximum displ.: 0.0541577 α in ANC's #25, #15, #5, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -175.6167209 -0.175617E+03 0.116E-02 1.79 0.0 T 2 -175.6167197 0.120215E-05 0.105E-02 1.78 1.0 T 3 -175.6167204 -0.722693E-06 0.891E-03 1.79 1.0 T 4 -175.6167211 -0.727306E-06 0.292E-03 1.79 3.0 T 5 -175.6167214 -0.304505E-06 0.570E-04 1.79 15.5 T 6 -175.6167214 0.173597E-07 0.612E-04 1.79 14.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.075 sec * total energy : -173.5654604 Eh change -0.7811641E-05 Eh gradient norm : 0.0011535 Eh/α predicted -0.3469327E-05 ( -55.59%) displ. norm : 0.2113214 α lambda -0.1019533E-04 maximum displ.: 0.0795125 α in ANC's #25, #15, #5, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -175.6165052 -0.175617E+03 0.169E-02 1.79 0.0 T 2 -175.6165047 0.507623E-06 0.133E-02 1.78 1.0 T 3 -175.6165042 0.518532E-06 0.139E-02 1.79 1.0 T 4 -175.6165055 -0.133461E-05 0.275E-03 1.78 3.2 T 5 -175.6165056 -0.767768E-07 0.705E-04 1.78 12.5 T 6 -175.6165056 -0.618570E-09 0.498E-04 1.78 17.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.077 sec * total energy : -173.5654698 Eh change -0.9434554E-05 Eh gradient norm : 0.0010647 Eh/α predicted -0.5200110E-05 ( -44.88%) displ. norm : 0.0824737 α lambda -0.8360310E-05 maximum displ.: 0.0286407 α in ANC's #3, #15, #5, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -175.6173327 -0.175617E+03 0.784E-03 1.78 0.0 T 2 -175.6173328 -0.360018E-07 0.629E-03 1.78 1.4 T 3 -175.6173327 0.395854E-07 0.634E-03 1.78 1.4 T 4 -175.6173329 -0.154592E-06 0.149E-03 1.78 5.9 T 5 -175.6173329 -0.176545E-07 0.547E-04 1.78 16.2 T 6 -175.6173329 -0.206549E-08 0.265E-04 1.78 33.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.077 sec * total energy : -173.5654751 Eh change -0.5263712E-05 Eh gradient norm : 0.0012293 Eh/α predicted -0.4194008E-05 ( -20.32%) displ. norm : 0.1503380 α lambda -0.7480369E-05 maximum displ.: 0.0627109 α in ANC's #15, #5, #1, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -175.6166153 -0.175617E+03 0.121E-02 1.78 0.0 T 2 -175.6166153 0.558772E-07 0.821E-03 1.78 1.1 T 3 -175.6166143 0.101979E-05 0.102E-02 1.78 1.0 T 4 -175.6166155 -0.125057E-05 0.344E-03 1.78 2.6 T 5 -175.6166156 -0.617046E-07 0.664E-04 1.78 13.3 T 6 -175.6166156 -0.351977E-08 0.369E-04 1.78 24.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.079 sec * total energy : -173.5654813 Eh change -0.6223882E-05 Eh gradient norm : 0.0011272 Eh/α predicted -0.3778419E-05 ( -39.29%) displ. norm : 0.0592776 α lambda -0.4428222E-05 maximum displ.: 0.0264430 α in ANC's #15, #5, #3, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -175.6166105 -0.175617E+03 0.546E-03 1.79 0.0 T 2 -175.6166102 0.264141E-06 0.470E-03 1.79 1.9 T 3 -175.6166103 -0.697425E-07 0.452E-03 1.79 2.0 T 4 -175.6166105 -0.248475E-06 0.185E-03 1.79 4.8 T 5 -175.6166106 -0.938689E-07 0.365E-04 1.79 24.2 T 6 -175.6166106 -0.108150E-08 0.370E-04 1.79 23.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.077 sec * total energy : -173.5654865 Eh change -0.5200117E-05 Eh gradient norm : 0.0008508 Eh/α predicted -0.2219902E-05 ( -57.31%) displ. norm : 0.1240262 α lambda -0.8997349E-05 maximum displ.: 0.0542282 α in ANC's #15, #5, #3, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -175.6167678 -0.175617E+03 0.104E-02 1.79 0.0 T 2 -175.6167671 0.694094E-06 0.827E-03 1.79 1.1 T 3 -175.6167665 0.633128E-06 0.974E-03 1.79 1.0 T 4 -175.6167678 -0.129555E-05 0.287E-03 1.79 3.1 T 5 -175.6167682 -0.434266E-06 0.694E-04 1.79 12.7 T 6 -175.6167682 -0.102479E-07 0.548E-04 1.79 16.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.077 sec * total energy : -173.5654956 Eh change -0.9105439E-05 Eh gradient norm : 0.0006822 Eh/α predicted -0.4531337E-05 ( -50.23%) displ. norm : 0.1244031 α lambda -0.5379336E-05 maximum displ.: 0.0572898 α in ANC's #15, #5, #3, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -175.6167170 -0.175617E+03 0.929E-03 1.79 0.0 T 2 -175.6167170 -0.274695E-07 0.587E-03 1.79 1.5 T 3 -175.6167167 0.264879E-06 0.792E-03 1.79 1.1 T 4 -175.6167170 -0.296805E-06 0.741E-04 1.79 11.9 T 5 -175.6167170 -0.660310E-08 0.430E-04 1.79 20.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.080 sec * total energy : -173.5655016 Eh change -0.5957095E-05 Eh gradient norm : 0.0006777 Eh/α predicted -0.2712683E-05 ( -54.46%) displ. norm : 0.1251641 α lambda -0.6602246E-05 maximum displ.: 0.0514564 α in ANC's #15, #12, #3, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -175.6170445 -0.175617E+03 0.943E-03 1.79 0.0 T 2 -175.6170445 0.372346E-07 0.606E-03 1.79 1.5 T 3 -175.6170431 0.137113E-05 0.101E-02 1.79 1.0 T 4 -175.6170446 -0.146960E-05 0.113E-03 1.79 7.8 T 5 -175.6170446 -0.500205E-07 0.460E-04 1.79 19.2 T 6 -175.6170446 -0.137891E-08 0.247E-04 1.79 35.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.076 sec * total energy : -173.5655087 Eh change -0.7118750E-05 Eh gradient norm : 0.0006858 Eh/α predicted -0.3325855E-05 ( -53.28%) displ. norm : 0.2167023 α lambda -0.7868878E-05 maximum displ.: 0.1021499 α in ANC's #15, #5, #1, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -175.6162851 -0.175616E+03 0.160E-02 1.79 0.0 T 2 -175.6162849 0.200065E-06 0.110E-02 1.79 1.0 T 3 -175.6162825 0.240108E-05 0.162E-02 1.79 1.0 T 4 -175.6162853 -0.281035E-05 0.250E-03 1.79 3.5 T 5 -175.6162854 -0.147771E-06 0.712E-04 1.79 12.4 T 6 -175.6162854 0.277731E-08 0.524E-04 1.79 16.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.078 sec * total energy : -173.5655141 Eh change -0.5383487E-05 Eh gradient norm : 0.0012547 Eh/α predicted -0.4018088E-05 ( -25.36%) displ. norm : 0.0794918 α lambda -0.7340537E-05 maximum displ.: 0.0295749 α in ANC's #11, #25, #12, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -175.6170857 -0.175617E+03 0.720E-03 1.79 0.0 T 2 -175.6170857 0.443064E-07 0.530E-03 1.79 1.7 T 3 -175.6170853 0.368442E-06 0.719E-03 1.79 1.2 T 4 -175.6170858 -0.489554E-06 0.157E-03 1.79 5.6 T 5 -175.6170859 -0.462065E-07 0.386E-04 1.79 22.9 T 6 -175.6170859 -0.433062E-09 0.208E-04 1.79 42.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.080 sec * total energy : -173.5655201 Eh change -0.6067883E-05 Eh gradient norm : 0.0006840 Eh/α predicted -0.3681170E-05 ( -39.33%) displ. norm : 0.0538073 α lambda -0.3538631E-05 maximum displ.: 0.0204068 α in ANC's #1, #3, #15, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -175.6170809 -0.175617E+03 0.431E-03 1.79 0.0 T 2 -175.6170809 -0.680851E-08 0.269E-03 1.79 3.3 T 3 -175.6170808 0.136274E-06 0.368E-03 1.79 2.4 T 4 -175.6170809 -0.144702E-06 0.846E-04 1.79 10.4 T 5 -175.6170809 -0.102784E-07 0.268E-04 1.79 33.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.077 sec * total energy : -173.5655243 Eh change -0.4109799E-05 Eh gradient norm : 0.0004896 Eh/α predicted -0.1772303E-05 ( -56.88%) displ. norm : 0.1277430 α lambda -0.6306004E-05 maximum displ.: 0.0506472 α in ANC's #1, #3, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 139 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0254599 Eh -15.9763 kcal/mol total RMSD : 1.6639769 a0 0.8805 Å total power (kW/mol): -0.4808983 (step) -2.6440 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.282 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.115 sec ( 4.409%) ANC generation ... 0 min, 0.072 sec ( 0.284%) coordinate transformation ... 0 min, 0.015 sec ( 0.061%) single point calculation ... 0 min, 23.783 sec ( 94.071%) optimization log ... 0 min, 0.070 sec ( 0.275%) hessian update ... 0 min, 0.012 sec ( 0.048%) rational function ... 0 min, 0.053 sec ( 0.209%) ================ final structure: ================ 128 xtb: 6.5.1 (b24c23e) N -3.10307593357820 -3.36125069367518 2.51127758998299 C -2.32279265712184 -4.22444193998293 1.63020612285874 C -2.26682712648394 -5.64911837391480 2.18025315746163 N -3.54289705463200 -5.98851244852378 2.81370752999958 C -4.62513886247973 -6.12819282145805 1.83772299462227 C -5.93503575815789 -5.98122184185876 2.59868512466938 N -5.81076044939478 -4.86176760576296 3.53164960781234 Mo -4.01845461266971 -4.24805468341393 3.98942755665507 N -3.09057363645791 -5.41831228304570 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8.08313472557143 C -0.10184760320309 -6.79838397772826 7.03398619638147 C -0.78272321274449 -6.23132315079476 5.78488701378008 H -4.36364235821731 3.91230414625024 -1.95664727419244 H -2.66912388879494 3.45323246396792 -2.13882065901948 H -3.60558105836480 2.85447173959954 -0.76658914066221 H -3.31521459310312 1.09805127877408 -2.55670987038070 H -4.14287256273474 2.15953152735088 -3.69867009656964 H -5.72252732220418 0.51623694001051 -2.87170450605239 H -6.17706609024872 2.11259580915884 -2.19659968858153 H -5.29812073575990 -0.04784427852642 1.28190751934227 H -4.34617976224422 -2.62298257516534 0.21575202267928 H -5.34322723570438 -2.50720786845182 1.69614931265159 H -1.76183015943952 -2.19309012885988 0.40618415253350 H -2.45269430898182 -0.60745377469850 0.57058344469226 H -0.04650249411491 -0.82811335455999 1.41699491978588 H -0.68765893671487 -1.80379106224062 2.73551800648089 H -0.84229957633513 0.26534171298044 3.76812107766103 H -0.95692155766188 1.14710656900564 2.25092962275477 H -3.28002818156648 0.82412303472937 2.06089487347299 H -3.07748140190758 1.00686692983248 3.79590758580286 H -2.91484872653021 -1.43902486557904 4.05263932620469 H -4.49382460240731 -0.92857266918689 3.44785497716808 H -9.48475967940431 -0.04529438312603 10.62710677048801 H -9.23927093714655 -1.36850751718114 11.76808441987610 H -10.87153342396421 -0.80465412558952 11.40934277255551 H -10.65755192847734 -1.60637192531571 9.06459364189819 H -10.41876913484936 -2.93112397810884 10.20670303184852 H -7.94554210681251 -2.70320620300559 9.96725251316268 H -8.18006547460467 -1.36180467832623 8.82914075843484 H -8.99138724099291 -4.73418932070445 6.43308072038033 H -7.21423975785653 -6.10910439084740 5.55942798015497 H -6.06146611017737 -4.83059545441996 6.04997680513204 H -8.30236916297774 -6.00380932820814 3.23691786834065 H -9.18835372332764 -4.82476108942456 4.16676057598138 H -9.45364991164817 -4.60354901804388 1.63866789269348 H -7.78708033181242 -4.03778143764900 1.59122828988399 H -8.80196293746397 -1.98828384422488 1.86899521264082 H -10.21405485500160 -2.65531439756750 2.67311093967016 H -9.20979464993975 -2.66339748833664 4.78917580536211 H -8.49458349831466 -1.23362176663948 4.07418692470432 H -6.79161696718834 -2.53118416265484 5.16862949462530 H -6.48531307483970 -2.50088995532348 3.43193480323837 H 0.88554970915062 2.86968078457746 8.32832882712304 H 1.46122784819589 1.57191969359362 9.37563298501520 H -0.05618669703139 2.39510489412908 9.74327907586911 H -1.06589344523440 1.47744494891227 7.64986841786417 H 0.45914386385910 0.65985234410671 7.27557605658330 H -1.23268770266360 0.13108276189582 9.76869714364657 H 0.25511968545648 -0.73847093957351 9.28487610556908 H -2.73509679476429 -2.44340689221952 6.83920038260680 H -0.28822207170714 -3.79194378440987 5.90925028420017 H -1.67990792613844 -3.49928196311420 4.82410948561705 H -3.18231147283146 -4.69608713659038 7.78899650156538 H -2.78454836438054 -6.40533740193768 7.68117554813409 H -1.16431346872829 -4.17750924190561 8.90451876969037 H -1.52359337923555 -5.78737899852170 9.50347288234989 H 0.70115049421944 -6.10254884873346 8.90899366005393 H 0.65920972642159 -4.88109620367493 7.64848649769927 H -0.70248844431016 -7.59985405868574 7.46696981526214 H 0.85871496216225 -7.22652722482472 6.74498115260704 H -1.15631915400396 -7.06763463593870 5.19798865234814 H -0.03342486045764 -5.72459816202459 5.17414381049602 N -4.40207561273562 -2.98652858300726 5.15987244918764 N -4.51383046163459 -2.17688949036190 6.05344307686626 H -5.21354547225615 -2.34885968137768 6.78656501166316 Bond Distances (Angstroems) --------------------------- N1-C2=1.4595 N1-Mo8=1.9517 N1-C32=1.4724 C2-N1=1.4595 C2-C3=1.5282 C2-H20=1.0973 C2-H21=1.1002 C3-C2=1.5282 C3-N4=1.4645 C3-H22=1.0969 C3-H23=1.0986 N4-C3=1.4645 N4-C5=1.4640 N4-Mo8=2.1535 N4-C11=1.4770 C5-N4=1.4640 C5-C6=1.5220 C5-H18=1.0948 C5-H19=1.0976 C6-C5=1.5220 C6-N7=1.4625 C6-H16=1.0926 C6-H17=1.1009 N7-C6=1.4625 N7-Mo8=1.9490 N7-C46=1.4756 Mo8-N1=1.9517 Mo8-N4=2.1535 Mo8-N7=1.9490 Mo8-N9=1.9576 Mo8-C10=2.7992 Mo8-N126=1.7631 N9-Mo8=1.9576 N9-C10=1.4511 N9-C60=1.4603 C10-Mo8=2.7992 C10-N9=1.4511 C10-C11=1.5451 C10-H12=1.1004 C10-H13=1.0933 C11-N4=1.4770 C11-C10=1.5451 C11-H14=1.0921 C11-H15=1.0939 H12-C10=1.1004 H13-C10=1.0933 H14-C11=1.0921 H15-C11=1.0939 H16-C6=1.0926 H17-C6=1.1009 H18-C5=1.0948 H19-C5=1.0976 H20-C2=1.0973 H21-C2=1.1002 H22-C3=1.0969 H23-C3=1.0986 C24-C25=1.5246 C24-H66=1.0875 C24-H67=1.0870 C24-H68=1.0874 C25-C24=1.5246 C25-C26=1.5270 C25-H69=1.0922 C25-H70=1.0908 C26-C25=1.5270 C26-O27=1.4329 C26-H71=1.0946 C26-H72=1.0914 O27-C26=1.4329 O27-C28=1.3431 C28-O27=1.3431 C28-O29=1.2103 C28-N30=1.3565 O29-C28=1.2103 N30-C28=1.3565 N30-C31=1.4357 N30-H73=1.0078 C31-N30=1.4357 C31-C32=1.5587 C31-H74=1.0944 C31-H75=1.1006 C32-N1=1.4724 C32-C31=1.5587 C32-C33=1.5432 C32-C37=1.5473 C33-C32=1.5432 C33-C34=1.5261 C33-H76=1.0869 C33-H77=1.0901 C34-C33=1.5261 C34-C35=1.5351 C34-H78=1.0900 C34-H79=1.0926 C35-C34=1.5351 C35-C36=1.5322 C35-H80=1.0912 C35-H81=1.0903 C36-C35=1.5322 C36-C37=1.5284 C36-H82=1.0895 C36-H83=1.0909 C37-C32=1.5473 C37-C36=1.5284 C37-H84=1.0940 C37-H85=1.0927 C38-C39=1.5237 C38-H86=1.0874 C38-H87=1.0873 C38-H88=1.0863 C39-C38=1.5237 C39-C40=1.5217 C39-H89=1.0909 C39-H90=1.0908 C40-C39=1.5217 C40-O41=1.4352 C40-H91=1.0955 C40-H92=1.0959 O41-C40=1.4352 O41-C42=1.3343 C42-O41=1.3343 C42-O43=1.2196 C42-N44=1.3492 O43-C42=1.2196 N44-C42=1.3492 N44-C45=1.4400 N44-H93=1.0092 C45-N44=1.4400 C45-C46=1.5628 C45-H94=1.0950 C45-H95=1.0994 C46-N7=1.4756 C46-C45=1.5628 C46-C47=1.5443 C46-C51=1.5509 C47-C46=1.5443 C47-C48=1.5288 C47-H96=1.0875 C47-H97=1.0897 C48-C47=1.5288 C48-C49=1.5334 C48-H98=1.0899 C48-H99=1.0906 C49-C48=1.5334 C49-C50=1.5310 C49-H100=1.0905 C49-H101=1.0903 C50-C49=1.5310 C50-C51=1.5297 C50-H102=1.0905 C50-H103=1.0912 C51-C46=1.5509 C51-C50=1.5297 C51-H104=1.0883 C51-H105=1.0942 C52-C53=1.5235 C52-H106=1.0866 C52-H107=1.0871 C52-H108=1.0870 C53-C52=1.5235 C53-C54=1.5267 C53-H109=1.0921 C53-H110=1.0920 C54-C53=1.5267 C54-O55=1.4335 C54-H111=1.0918 C54-H112=1.0947 O55-C54=1.4335 O55-C56=1.3461 C56-O55=1.3461 C56-O57=1.2114 C56-N58=1.3540 O57-C56=1.2114 N58-C56=1.3540 N58-C59=1.4382 N58-H113=1.0162 C59-N58=1.4382 C59-C60=1.5566 C59-H114=1.0931 C59-H115=1.1112 C60-N9=1.4603 C60-C59=1.5566 C60-C61=1.5451 C60-C65=1.5595 C61-C60=1.5451 C61-C62=1.5337 C61-H116=1.0931 C61-H117=1.0906 C62-C61=1.5337 C62-C63=1.5327 C62-H118=1.0899 C62-H119=1.0915 C63-C62=1.5327 C63-C64=1.5227 C63-H120=1.0903 C63-H121=1.0912 C64-C63=1.5227 C64-C65=1.5315 C64-H122=1.0911 C64-H123=1.0906 C65-C60=1.5595 C65-C64=1.5315 C65-H124=1.0879 C65-H125=1.0914 H66-C24=1.0875 H67-C24=1.0870 H68-C24=1.0874 H69-C25=1.0922 H70-C25=1.0908 H71-C26=1.0946 H72-C26=1.0914 H73-N30=1.0078 H74-C31=1.0944 H75-C31=1.1006 H76-C33=1.0869 H77-C33=1.0901 H78-C34=1.0900 H79-C34=1.0926 H80-C35=1.0912 H81-C35=1.0903 H82-C36=1.0895 H83-C36=1.0909 H84-C37=1.0940 H85-C37=1.0927 H86-C38=1.0874 H87-C38=1.0873 H88-C38=1.0863 H89-C39=1.0909 H90-C39=1.0908 H91-C40=1.0955 H92-C40=1.0959 H93-N44=1.0092 H94-C45=1.0950 H95-C45=1.0994 H96-C47=1.0875 H97-C47=1.0897 H98-C48=1.0899 H99-C48=1.0906 H100-C49=1.0905 H101-C49=1.0903 H102-C50=1.0905 H103-C50=1.0912 H104-C51=1.0883 H105-C51=1.0942 H106-C52=1.0866 H107-C52=1.0871 H108-C52=1.0870 H109-C53=1.0921 H110-C53=1.0920 H111-C54=1.0918 H112-C54=1.0947 H113-N58=1.0162 H114-C59=1.0931 H115-C59=1.1112 H116-C61=1.0931 H117-C61=1.0906 H118-C62=1.0899 H119-C62=1.0915 H120-C63=1.0903 H121-C63=1.0912 H122-C64=1.0911 H123-C64=1.0906 H124-C65=1.0879 H125-C65=1.0914 N126-Mo8=1.7631 N126-N127=1.2110 N127-N126=1.2110 N127-H128=1.0279 H128-N127=1.0279 C H Rav=1.0923 sigma=0.0043 Rmin=1.0863 Rmax=1.1112 69 C C Rav=1.5359 sigma=0.0121 Rmin=1.5217 Rmax=1.5628 30 N H Rav=1.0153 sigma=0.0080 Rmin=1.0078 Rmax=1.0279 4 N C Rav=1.4374 sigma=0.0438 Rmin=1.3492 Rmax=1.4770 15 N N Rav=1.2110 sigma=0.0000 Rmin=1.2110 Rmax=1.2110 1 O C Rav=1.3296 sigma=0.0903 Rmin=1.2103 Rmax=1.4352 9 Mo C Rav=2.7992 sigma=0.0000 Rmin=2.7992 Rmax=2.7992 1 Mo N Rav=1.9550 sigma=0.1235 Rmin=1.7631 Rmax=2.1535 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.05 C32-N1-C2=113.36 C32-N1-Mo8=129.62 C3-C2-N1=110.71 H20-C2-N1=110.81 H20-C2-C3=107.08 H21-C2-N1=110.45 H21-C2-C3=110.30 H21-C2-H20=107.38 N4-C3-C2=109.87 H22-C3-C2=108.80 H22-C3-N4=107.80 H23-C3-C2=110.08 H23-C3-N4=111.42 H23-C3-H22=108.80 C5-N4-C3=112.20 Mo8-N4-C3=103.96 Mo8-N4-C5=106.13 C11-N4-C3=111.06 C11-N4-C5=111.21 C11-N4-Mo8=111.97 C6-C5-N4=107.08 H18-C5-N4=109.14 H18-C5-C6=108.77 H19-C5-N4=111.89 H19-C5-C6=111.38 H19-C5-H18=108.52 N7-C6-C5=108.65 H16-C6-C5=107.48 H16-C6-N7=112.02 H17-C6-C5=110.61 H17-C6-N7=110.03 H17-C6-H16=108.04 Mo8-N7-C6=117.97 C46-N7-C6=114.69 C46-N7-Mo8=126.79 N4-Mo8-N1= 81.38 N7-Mo8-N1=113.36 N7-Mo8-N4= 79.65 N9-Mo8-N1=122.61 N9-Mo8-N4= 76.42 N9-Mo8-N7=113.55 C10-Mo8-N1=130.16 C10-Mo8-N4= 57.21 C10-Mo8-N7= 87.16 C10-Mo8-N9= 29.25 N126-Mo8-N1=106.24 N126-Mo8-N4=171.40 N126-Mo8-N7=100.44 N126-Mo8-N9= 95.84 N126-Mo8-C10=114.20 C10-N9-Mo8=109.51 C60-N9-Mo8=132.69 C60-N9-C10=117.13 N9-C10-Mo8= 41.24 C11-C10-Mo8= 83.21 C11-C10-N9=107.84 H12-C10-Mo8= 87.89 H12-C10-N9=109.22 H12-C10-C11=109.60 H13-C10-Mo8=153.79 H13-C10-N9=112.59 H13-C10-C11=110.38 H13-C10-H12=107.17 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=353.15 C3-C2-N1-C32=183.30 H20-C2-N1-Mo8=234.49 H20-C2-N1-C32= 64.64 H21-C2-N1-Mo8=115.62 H21-C2-N1-C32=305.77 N4-C3-C2-N1= 36.18 N4-C3-C2-H20=157.09 N4-C3-C2-H21=273.62 H22-C3-C2-N1=278.39 H22-C3-C2-H20= 39.30 H22-C3-C2-H21=155.83 H23-C3-C2-N1=159.25 H23-C3-C2-H20=280.16 H23-C3-C2-H21= 36.69 C5-N4-C3-C2= 69.39 C5-N4-C3-H22=187.81 C5-N4-C3-H23=307.12 Mo8-N4-C3-C2=315.14 Mo8-N4-C3-H22= 73.56 Mo8-N4-C3-H23=192.87 C11-N4-C3-C2=194.56 C11-N4-C3-H22=312.97 C11-N4-C3-H23= 72.28 C6-C5-N4-C3=199.78 C6-C5-N4-Mo8=312.69 C6-C5-N4-C11= 74.70 H18-C5-N4-C3=317.36 H18-C5-N4-Mo8= 70.27 H18-C5-N4-C11=192.28 H19-C5-N4-C3= 77.47 H19-C5-N4-Mo8=190.38 H19-C5-N4-C11=312.40 N7-C6-C5-N4= 43.68 N7-C6-C5-H18=285.87 N7-C6-C5-H19=166.31 H16-C6-C5-N4=165.09 H16-C6-C5-H18= 47.27 H16-C6-C5-H19=287.72 H17-C6-C5-N4=282.82 H17-C6-C5-H18=165.00 H17-C6-C5-H19= 45.45 Mo8-N7-C6-C5=341.49 Mo8-N7-C6-H16=222.90 Mo8-N7-C6-H17=102.72 C46-N7-C6-C5=169.43 C46-N7-C6-H16= 50.84 C46-N7-C6-H17=290.65 N4-Mo8-N1-C2=345.46 N4-Mo8-N1-C32=153.33 N7-Mo8-N1-C2=270.73 N7-Mo8-N1-C32= 78.60 N9-Mo8-N1-C2= 53.19 N9-Mo8-N1-C32=221.07 C10-Mo8-N1-C2= 17.82 C10-Mo8-N1-C32=185.69 N126-Mo8-N1-C2=161.38 N126-Mo8-N1-C32=329.25 N1-Mo8-N4-C3= 32.93 N1-Mo8-N4-C5=274.42 N1-Mo8-N4-C11=152.90 N7-Mo8-N4-C3=148.73 N7-Mo8-N4-C5= 30.23 N7-Mo8-N4-C11=268.70 N9-Mo8-N4-C3=266.24 N9-Mo8-N4-C5=147.74 N9-Mo8-N4-C11= 26.21 C10-Mo8-N4-C3=242.04 C10-Mo8-N4-C5=123.53 C10-Mo8-N4-C11= 2.01 N126-Mo8-N4-C3=240.10 N126-Mo8-N4-C5=121.60 N126-Mo8-N4-C11= 0.07 N1-Mo8-N7-C6= 69.69 N1-Mo8-N7-C46=240.67 N4-Mo8-N7-C6=353.86 N4-Mo8-N7-C46=164.84 N9-Mo8-N7-C6=283.73 N9-Mo8-N7-C46= 94.72 C10-Mo8-N7-C6=296.69 C10-Mo8-N7-C46=107.68 N126-Mo8-N7-C6=182.60 N126-Mo8-N7-C46=353.59 C10-N9-Mo8-N1=244.88 C10-N9-Mo8-N4=315.15 C10-N9-Mo8-N7= 27.28 C10-N9-Mo8-N126=131.35 C60-N9-Mo8-N1= 54.99 C60-N9-Mo8-N4=125.26 C60-N9-Mo8-N7=197.39 C60-N9-Mo8-C10=170.11 C60-N9-Mo8-N126=301.46 Mo8-C10-N9-C60=188.16 C11-C10-N9-Mo8= 56.24 C11-C10-N9-C60=244.40 H12-C10-N9-Mo8=297.19 H12-C10-N9-C60=125.35 H13-C10-N9-Mo8=178.26 H13-C10-N9-C60= 6.42 CMA Distance (Angstroems) --------------------------- R(CMA): 1.1683 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 299 : : # atomic orbitals 298 : : # shells 184 : : # electrons 315 : : 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 -175.6170809 -0.175617E+03 0.101E-04 1.79 0.0 T 2 -175.6170809 0.128665E-09 0.158E-04 1.79 55.8 T 3 -175.6170809 -0.253834E-09 0.481E-05 1.79 183.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7787356 -21.1905 ... ... ... ... 152 2.0000 -0.4344549 -11.8221 153 2.0000 -0.4303773 -11.7112 154 2.0000 -0.4236936 -11.5293 155 2.0000 -0.4146139 -11.2822 156 2.0000 -0.4017858 -10.9331 157 2.0000 -0.3950392 -10.7496 158 1.0000 -0.3732516 -10.1567 (HOMO) 159 -0.3075419 -8.3686 (LUMO) 160 -0.2734993 -7.4423 161 -0.2429032 -6.6097 162 -0.2374838 -6.4623 163 -0.2302229 -6.2647 ... ... ... 298 1.8927030 51.5031 ------------------------------------------------------------- HL-Gap 0.0657097 Eh 1.7881 eV Fermi-level -0.3622709 Eh -9.8579 eV SCC (total) 0 d, 0 h, 0 min, 0.133 sec SCC setup ... 0 min, 0.003 sec ( 2.126%) Dispersion ... 0 min, 0.002 sec ( 1.689%) classical contributions ... 0 min, 0.000 sec ( 0.235%) integral evaluation ... 0 min, 0.012 sec ( 9.123%) iterations ... 0 min, 0.036 sec ( 27.125%) molecular gradient ... 0 min, 0.077 sec ( 58.396%) printout ... 0 min, 0.002 sec ( 1.285%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -173.565524252482 Eh :: :: total w/o Gsasa/hb -173.518328923381 Eh :: :: gradient norm 0.000489516944 Eh/a0 :: :: HOMO-LUMO gap 1.788051987594 eV :: ::.................................................:: :: SCC energy -175.617080934175 Eh :: :: -> isotropic ES 0.297858813351 Eh :: :: -> anisotropic ES 0.006617330198 Eh :: :: -> anisotropic XC 0.072571997695 Eh :: :: -> dispersion -0.160394781664 Eh :: :: -> Gsolv -0.100407151036 Eh :: :: -> Gelec -0.053211821935 Eh :: :: -> Gsasa -0.051719208973 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.042743035197 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00049 estimated CPU time 58.11 min estimated wall time 7.27 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.86 10.41 10.77 14.75 17.57 18.29 eigval : 22.76 27.49 28.51 33.09 36.35 45.10 eigval : 48.87 50.07 55.87 58.67 62.95 63.58 eigval : 67.23 71.43 77.41 79.36 81.02 84.49 eigval : 87.85 90.49 102.88 109.18 115.51 126.84 eigval : 128.74 137.45 144.89 150.97 156.61 158.66 eigval : 166.34 171.39 177.50 178.82 191.75 201.34 eigval : 201.81 206.58 210.20 217.00 223.63 227.31 eigval : 229.72 236.26 241.81 246.49 249.21 252.64 eigval : 260.29 270.33 273.43 285.53 289.16 304.43 eigval : 308.73 316.41 317.81 321.63 323.90 332.62 eigval : 346.20 361.91 365.92 371.36 383.84 387.65 eigval : 393.88 399.80 403.77 414.32 419.39 432.89 eigval : 434.10 448.52 454.36 463.85 469.50 474.06 eigval : 478.71 481.45 486.99 490.73 502.28 510.99 eigval : 543.39 549.73 550.51 554.96 559.66 567.84 eigval : 573.71 579.35 584.52 606.22 609.14 635.68 eigval : 639.24 646.42 655.66 671.53 676.52 679.48 eigval : 686.63 687.99 688.56 758.52 761.57 764.72 eigval : 788.50 790.86 798.63 800.69 800.77 802.75 eigval : 816.45 839.12 843.22 854.22 867.09 878.72 eigval : 885.02 892.14 895.34 896.54 900.11 906.04 eigval : 906.72 912.28 914.13 917.32 922.67 932.47 eigval : 941.73 951.21 959.32 961.77 962.86 966.02 eigval : 970.47 971.91 975.45 983.27 984.18 986.05 eigval : 987.23 989.16 998.62 1002.02 1010.37 1015.31 eigval : 1023.32 1029.79 1033.02 1036.13 1047.86 1052.66 eigval : 1064.26 1070.74 1076.52 1080.86 1083.80 1090.23 eigval : 1090.38 1093.37 1094.57 1100.75 1100.84 1102.72 eigval : 1103.92 1108.63 1112.58 1113.88 1119.36 1123.73 eigval : 1132.13 1132.79 1139.26 1140.55 1141.61 1143.82 eigval : 1146.33 1146.57 1147.34 1147.72 1149.46 1154.17 eigval : 1154.99 1157.84 1158.25 1160.46 1162.14 1164.05 eigval : 1164.37 1173.51 1174.82 1182.55 1186.97 1193.83 eigval : 1196.87 1200.07 1205.55 1214.26 1215.89 1219.69 eigval : 1223.78 1223.83 1225.83 1231.53 1236.24 1236.94 eigval : 1237.69 1240.70 1243.24 1248.26 1251.99 1256.49 eigval : 1257.24 1257.59 1259.51 1261.64 1263.58 1265.94 eigval : 1269.13 1290.43 1292.19 1297.31 1303.73 1308.81 eigval : 1310.01 1314.05 1316.64 1321.37 1324.35 1325.06 eigval : 1327.12 1327.91 1331.39 1335.16 1338.67 1339.04 eigval : 1340.26 1340.78 1341.82 1343.30 1343.49 1346.78 eigval : 1349.41 1349.79 1350.12 1350.84 1356.97 1357.59 eigval : 1358.26 1401.99 1408.25 1409.71 1412.57 1413.39 eigval : 1418.97 1423.63 1429.08 1432.34 1433.69 1439.76 eigval : 1457.01 1459.80 1464.52 1466.21 1470.79 1472.11 eigval : 1473.45 1477.27 1477.83 1479.41 1481.85 1482.61 eigval : 1485.64 1486.06 1487.95 1489.39 1492.44 1492.73 eigval : 1492.80 1493.63 1494.26 1494.95 1496.41 1496.83 eigval : 1497.82 1503.20 1503.96 1507.76 1513.50 1522.36 eigval : 1530.03 1705.77 1741.36 1746.15 1756.41 2718.21 eigval : 2855.77 2858.11 2860.67 2861.30 2890.02 2906.42 eigval : 2910.02 2914.86 2917.86 2928.34 2932.27 2938.99 eigval : 2941.64 2944.04 2944.25 2947.97 2954.72 2955.22 eigval : 2957.61 2959.25 2959.42 2960.67 2961.68 2962.84 eigval : 2968.43 2970.77 2972.13 2972.98 2974.05 2976.48 eigval : 2977.95 2979.41 2980.25 2980.81 2982.61 2987.95 eigval : 2988.86 2989.69 2990.89 2991.47 2992.86 2995.43 eigval : 2995.56 2995.58 2996.25 2998.35 2998.93 2999.14 eigval : 3001.36 3002.27 3004.88 3005.61 3007.92 3008.71 eigval : 3008.87 3024.64 3026.49 3031.70 3036.49 3038.13 eigval : 3040.15 3041.07 3041.29 3041.86 3043.41 3045.38 eigval : 3048.27 3053.09 3107.65 3281.62 3441.95 3460.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7787355 -21.1905 ... ... ... ... 146 2.0000 -0.4489409 -12.2163 147 2.0000 -0.4455990 -12.1254 148 2.0000 -0.4446641 -12.0999 149 2.0000 -0.4443679 -12.0919 150 2.0000 -0.4392495 -11.9526 151 2.0000 -0.4357456 -11.8572 152 2.0000 -0.4344549 -11.8221 153 2.0000 -0.4303774 -11.7112 154 2.0000 -0.4236936 -11.5293 155 2.0000 -0.4146140 -11.2822 156 2.0000 -0.4017857 -10.9331 157 2.0000 -0.3950391 -10.7496 158 1.0000 -0.3732516 -10.1567 (HOMO) 159 -0.3075418 -8.3686 (LUMO) 160 -0.2734992 -7.4423 161 -0.2429032 -6.6097 162 -0.2374838 -6.4623 163 -0.2302229 -6.2647 164 -0.2222279 -6.0471 165 -0.2190892 -5.9617 166 -0.1149452 -3.1278 167 -0.0811534 -2.2083 168 -0.0751177 -2.0441 169 -0.0640846 -1.7438 ... ... ... 298 1.8927030 51.5031 ------------------------------------------------------------- HL-Gap 0.0657098 Eh 1.7881 eV Fermi-level -0.3622708 Eh -9.8579 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.274 27.085 7.729 2 6 C 3.885 0.004 20.463 6.431 3 6 C 3.921 -0.016 20.791 6.480 4 7 N 3.559 -0.119 23.571 7.211 5 6 C 3.888 -0.017 20.828 6.488 6 6 C 3.862 -0.003 20.599 6.454 7 7 N 2.677 -0.262 26.801 7.689 8 42 Mo 5.301 0.460 366.552 39.378 9 7 N 2.680 -0.267 26.908 7.704 10 6 C 3.995 -0.001 20.517 6.435 11 6 C 3.815 -0.023 20.977 6.519 12 1 H 0.923 0.071 2.075 2.253 13 1 H 0.924 0.081 1.968 2.194 14 1 H 0.924 0.094 1.844 2.123 15 1 H 0.924 0.084 1.943 2.180 16 1 H 0.924 0.087 1.908 2.160 17 1 H 0.923 0.063 2.169 2.303 18 1 H 0.924 0.087 1.906 2.159 19 1 H 0.924 0.085 1.925 2.170 20 1 H 0.924 0.072 2.065 2.247 21 1 H 0.923 0.057 2.240 2.341 22 1 H 0.924 0.083 1.946 2.181 23 1 H 0.923 0.083 1.950 2.184 24 6 C 3.752 -0.108 22.632 6.784 25 6 C 3.799 -0.062 21.691 6.631 26 6 C 3.699 0.074 19.493 6.315 27 8 O 1.707 -0.300 18.995 5.884 28 6 C 2.654 0.402 20.211 7.355 29 8 O 0.857 -0.490 23.574 6.510 30 7 N 2.686 -0.197 25.272 7.466 31 6 C 3.745 -0.002 20.689 6.488 32 6 C 3.869 0.067 19.425 6.267 33 6 C 3.809 -0.073 21.887 6.660 34 6 C 3.803 -0.060 21.652 6.625 35 6 C 3.804 -0.065 21.752 6.640 36 6 C 3.802 -0.063 21.715 6.634 37 6 C 3.809 -0.075 21.917 6.664 38 6 C 3.753 -0.115 22.767 6.804 39 6 C 3.800 -0.065 21.740 6.639 40 6 C 3.700 0.081 19.388 6.297 41 8 O 1.708 -0.291 18.841 5.860 42 6 C 2.653 0.402 20.224 7.358 43 8 O 0.857 -0.514 24.094 6.581 44 7 N 2.686 -0.184 24.990 7.425 45 6 C 3.742 -0.005 20.750 6.499 46 6 C 3.876 0.060 19.531 6.284 47 6 C 3.809 -0.079 22.006 6.678 48 6 C 3.803 -0.063 21.703 6.632 49 6 C 3.803 -0.066 21.769 6.643 50 6 C 3.802 -0.061 21.674 6.628 51 6 C 3.807 -0.070 21.833 6.652 52 6 C 3.753 -0.115 22.765 6.804 53 6 C 3.799 -0.062 21.700 6.633 54 6 C 3.697 0.074 19.505 6.317 55 8 O 1.707 -0.315 19.255 5.924 56 6 C 2.654 0.406 20.158 7.346 57 8 O 0.857 -0.495 23.671 6.523 58 7 N 2.685 -0.221 25.828 7.548 59 6 C 3.751 0.007 20.522 6.460 60 6 C 3.855 0.072 19.338 6.254 61 6 C 3.805 -0.063 21.709 6.633 62 6 C 3.802 -0.060 21.647 6.624 63 6 C 3.803 -0.064 21.733 6.637 64 6 C 3.803 -0.064 21.731 6.637 65 6 C 3.804 -0.077 21.971 6.673 66 1 H 0.925 0.045 2.382 2.414 67 1 H 0.925 0.046 2.372 2.409 68 1 H 0.925 0.043 2.416 2.430 69 1 H 0.924 0.047 2.352 2.398 70 1 H 0.924 0.051 2.304 2.374 71 1 H 0.924 0.053 2.283 2.363 72 1 H 0.924 0.068 2.111 2.272 73 1 H 0.860 0.190 1.156 1.684 74 1 H 0.924 0.080 1.976 2.198 75 1 H 0.923 0.060 2.195 2.317 76 1 H 0.925 0.052 2.290 2.366 77 1 H 0.925 0.054 2.268 2.355 78 1 H 0.925 0.049 2.337 2.391 79 1 H 0.924 0.035 2.512 2.478 80 1 H 0.924 0.035 2.522 2.484 81 1 H 0.924 0.047 2.363 2.404 82 1 H 0.925 0.044 2.396 2.421 83 1 H 0.924 0.046 2.376 2.411 84 1 H 0.924 0.071 2.073 2.252 85 1 H 0.924 0.047 2.357 2.401 86 1 H 0.925 0.046 2.365 2.405 87 1 H 0.925 0.046 2.370 2.407 88 1 H 0.925 0.056 2.244 2.343 89 1 H 0.924 0.059 2.211 2.325 90 1 H 0.924 0.058 2.217 2.329 91 1 H 0.924 0.052 2.296 2.369 92 1 H 0.924 0.050 2.315 2.379 93 1 H 0.860 0.200 1.108 1.649 94 1 H 0.924 0.069 2.098 2.265 95 1 H 0.923 0.078 1.995 2.209 96 1 H 0.925 0.059 2.209 2.324 97 1 H 0.925 0.060 2.197 2.318 98 1 H 0.925 0.052 2.290 2.366 99 1 H 0.924 0.045 2.380 2.412 100 1 H 0.924 0.042 2.429 2.437 101 1 H 0.924 0.047 2.362 2.403 102 1 H 0.924 0.040 2.446 2.446 103 1 H 0.924 0.044 2.397 2.421 104 1 H 0.925 0.043 2.409 2.427 105 1 H 0.924 0.062 2.172 2.305 106 1 H 0.925 0.055 2.255 2.349 107 1 H 0.925 0.047 2.363 2.404 108 1 H 0.925 0.048 2.343 2.394 109 1 H 0.924 0.049 2.329 2.386 110 1 H 0.924 0.046 2.376 2.410 111 1 H 0.924 0.066 2.131 2.283 112 1 H 0.924 0.055 2.257 2.349 113 1 H 0.860 0.221 1.004 1.570 114 1 H 0.924 0.092 1.856 2.130 115 1 H 0.926 0.070 2.091 2.261 116 1 H 0.924 0.034 2.528 2.487 117 1 H 0.924 0.059 2.213 2.327 118 1 H 0.925 0.023 2.691 2.566 119 1 H 0.924 0.047 2.362 2.404 120 1 H 0.924 0.044 2.401 2.423 121 1 H 0.924 0.039 2.457 2.451 122 1 H 0.924 0.051 2.309 2.376 123 1 H 0.924 0.051 2.306 2.375 124 1 H 0.925 0.062 2.174 2.306 125 1 H 0.924 0.046 2.374 2.410 126 7 N 1.838 -0.129 24.578 7.347 127 7 N 1.898 -0.204 26.265 7.598 128 1 H 0.859 0.229 0.968 1.541 Mol. C6AA /au·bohr⁶ : 142829.682824 Mol. C8AA /au·bohr⁸ : 3509824.343600 Mol. α(0) /au : 570.435678 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 3.310 -- 8 Mo 1.067 2 C 0.991 32 C 0.973 2 6 C 3.978 -- 1 N 0.991 3 C 0.985 20 H 0.949 21 H 0.947 3 6 C 3.965 -- 2 C 0.985 4 N 0.968 23 H 0.961 22 H 0.942 4 7 N 3.460 -- 3 C 0.968 5 C 0.965 11 C 0.963 8 Mo 0.409 5 6 C 3.962 -- 6 C 0.990 4 N 0.965 19 H 0.959 18 H 0.940 6 6 C 3.975 -- 5 C 0.990 7 N 0.987 16 H 0.947 17 H 0.945 7 7 N 3.347 -- 8 Mo 1.135 6 C 0.987 46 C 0.974 8 42 Mo 6.892 -- 126 N 1.563 7 N 1.135 1 N 1.067 9 N 0.998 4 N 0.409 127 N 0.384 9 7 N 3.214 -- 10 C 1.002 8 Mo 0.998 60 C 0.984 10 6 C 3.977 -- 9 N 1.002 11 C 0.964 13 H 0.952 12 H 0.928 11 6 C 3.948 -- 10 C 0.964 4 N 0.963 15 H 0.960 14 H 0.957 12 1 H 0.987 -- 10 C 0.928 13 1 H 0.993 -- 10 C 0.952 14 1 H 0.989 -- 11 C 0.957 15 1 H 0.992 -- 11 C 0.960 16 1 H 0.992 -- 6 C 0.947 17 1 H 0.994 -- 6 C 0.945 18 1 H 0.992 -- 5 C 0.940 19 1 H 0.991 -- 5 C 0.959 20 1 H 0.993 -- 2 C 0.949 21 1 H 0.994 -- 2 C 0.947 22 1 H 0.992 -- 3 C 0.942 23 1 H 0.992 -- 3 C 0.961 24 6 C 3.995 -- 25 C 1.020 68 H 0.987 66 H 0.987 67 H 0.986 25 6 C 3.993 -- 24 C 1.020 26 C 1.001 69 H 0.976 70 H 0.973 26 6 C 3.916 -- 25 C 1.001 71 H 0.970 72 H 0.970 27 O 0.931 27 8 O 2.250 -- 28 C 1.084 26 C 0.931 29 O 0.134 28 6 C 3.941 -- 29 O 1.615 30 N 1.196 27 O 1.084 29 8 O 1.952 -- 28 C 1.615 30 N 0.161 27 O 0.134 30 7 N 3.404 -- 28 C 1.196 31 C 1.006 73 H 0.932 29 O 0.161 31 6 C 3.954 -- 30 N 1.006 74 H 0.958 32 C 0.940 75 H 0.927 32 6 C 3.974 -- 33 C 0.977 1 N 0.973 37 C 0.967 31 C 0.940 33 6 C 3.989 -- 34 C 1.008 32 C 0.977 76 H 0.967 77 H 0.967 34 6 C 3.996 -- 33 C 1.008 35 C 1.004 78 H 0.978 79 H 0.974 35 6 C 3.996 -- 36 C 1.006 34 C 1.004 80 H 0.981 81 H 0.980 36 6 C 3.994 -- 37 C 1.007 35 C 1.006 83 H 0.976 82 H 0.974 37 6 C 3.990 -- 36 C 1.007 32 C 0.967 85 H 0.957 84 H 0.934 38 6 C 3.992 -- 39 C 1.017 87 H 0.987 86 H 0.987 88 H 0.985 39 6 C 3.989 -- 38 C 1.017 40 C 1.005 90 H 0.976 89 H 0.975 40 6 C 3.910 -- 39 C 1.005 92 H 0.970 91 H 0.970 41 O 0.922 41 8 O 2.262 -- 42 C 1.105 40 C 0.922 43 O 0.127 42 6 C 3.941 -- 43 O 1.553 44 N 1.225 41 O 1.105 43 8 O 1.935 -- 42 C 1.553 44 N 0.156 41 O 0.127 44 7 N 3.423 -- 42 C 1.225 45 C 1.001 93 H 0.929 43 O 0.156 45 6 C 3.957 -- 44 N 1.001 94 H 0.962 46 C 0.939 95 H 0.926 46 6 C 3.970 -- 47 C 0.978 7 N 0.974 51 C 0.963 45 C 0.939 47 6 C 3.988 -- 48 C 1.007 46 C 0.978 96 H 0.968 97 H 0.965 48 6 C 3.995 -- 47 C 1.007 49 C 1.004 98 H 0.977 99 H 0.971 49 6 C 3.995 -- 50 C 1.006 48 C 1.004 100 H 0.981 101 H 0.980 50 6 C 3.993 -- 49 C 1.006 51 C 1.005 103 H 0.976 102 H 0.975 51 6 C 3.987 -- 50 C 1.005 46 C 0.963 104 H 0.959 105 H 0.932 52 6 C 3.992 -- 53 C 1.017 107 H 0.987 108 H 0.987 106 H 0.985 53 6 C 3.993 -- 52 C 1.017 54 C 1.000 110 H 0.977 109 H 0.977 54 6 C 3.911 -- 53 C 1.000 112 H 0.970 111 H 0.970 55 O 0.928 55 8 O 2.237 -- 56 C 1.076 54 C 0.928 57 O 0.131 56 6 C 3.939 -- 57 O 1.608 58 N 1.207 55 O 1.076 57 8 O 1.947 -- 56 C 1.608 58 N 0.161 55 O 0.131 58 7 N 3.388 -- 56 C 1.207 59 C 1.003 113 H 0.880 57 O 0.161 59 6 C 3.954 -- 58 N 1.003 60 C 0.953 114 H 0.952 115 H 0.886 60 6 C 3.966 -- 9 N 0.984 61 C 0.959 65 C 0.957 59 C 0.953 61 6 C 3.977 -- 62 C 1.002 117 H 0.969 116 H 0.968 60 C 0.959 62 6 C 3.990 -- 63 C 1.004 61 C 1.002 118 H 0.979 119 H 0.977 63 6 C 3.994 -- 64 C 1.011 62 C 1.004 120 H 0.977 121 H 0.975 64 6 C 3.992 -- 63 C 1.011 65 C 1.006 122 H 0.976 123 H 0.974 65 6 C 3.982 -- 64 C 1.006 125 H 0.971 124 H 0.961 60 C 0.957 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.998 -- 24 C 0.986 68 1 H 0.998 -- 24 C 0.987 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.997 -- 25 C 0.973 71 1 H 0.997 -- 26 C 0.970 72 1 H 0.995 -- 26 C 0.970 73 1 H 0.964 -- 30 N 0.932 74 1 H 0.993 -- 31 C 0.958 75 1 H 0.995 -- 31 C 0.927 76 1 H 0.997 -- 33 C 0.967 77 1 H 0.996 -- 33 C 0.967 78 1 H 0.997 -- 34 C 0.978 79 1 H 0.998 -- 34 C 0.974 80 1 H 0.999 -- 35 C 0.981 81 1 H 0.998 -- 35 C 0.980 82 1 H 0.997 -- 36 C 0.974 83 1 H 0.997 -- 36 C 0.976 84 1 H 0.994 -- 37 C 0.934 85 1 H 0.997 -- 37 C 0.957 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.996 -- 38 C 0.985 89 1 H 0.997 -- 39 C 0.975 90 1 H 0.997 -- 39 C 0.976 91 1 H 0.997 -- 40 C 0.970 92 1 H 0.997 -- 40 C 0.970 93 1 H 0.959 -- 44 N 0.929 94 1 H 0.995 -- 45 C 0.962 95 1 H 0.993 -- 45 C 0.926 96 1 H 0.996 -- 47 C 0.968 97 1 H 0.996 -- 47 C 0.965 98 1 H 0.997 -- 48 C 0.977 99 1 H 0.998 -- 48 C 0.971 100 1 H 0.998 -- 49 C 0.981 101 1 H 0.998 -- 49 C 0.980 102 1 H 0.997 -- 50 C 0.975 103 1 H 0.997 -- 50 C 0.976 104 1 H 0.997 -- 51 C 0.959 105 1 H 0.995 -- 51 C 0.932 106 1 H 0.997 -- 52 C 0.985 107 1 H 0.998 -- 52 C 0.987 108 1 H 0.998 -- 52 C 0.987 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.998 -- 53 C 0.977 111 1 H 0.995 -- 54 C 0.970 112 1 H 0.997 -- 54 C 0.970 113 1 H 0.951 -- 58 N 0.880 114 1 H 0.989 -- 59 C 0.952 115 1 H 0.994 -- 59 C 0.886 116 1 H 0.998 -- 61 C 0.968 117 1 H 0.996 -- 61 C 0.969 118 1 H 0.999 -- 62 C 0.979 119 1 H 0.996 -- 62 C 0.977 120 1 H 0.998 -- 63 C 0.977 121 1 H 0.998 -- 63 C 0.975 122 1 H 0.997 -- 64 C 0.976 123 1 H 0.996 -- 64 C 0.974 124 1 H 0.996 -- 65 C 0.961 125 1 H 0.997 -- 65 C 0.971 126 7 N 3.377 -- 127 N 1.675 8 Mo 1.563 127 7 N 2.991 -- 126 N 1.675 128 H 0.826 8 Mo 0.384 128 1 H 0.945 -- 127 N 0.826 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.825 -9.333 7.064 full: -10.191 -9.822 7.103 40.251 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 23.349 124.235 38.443 -126.960 -97.181 -61.792 q+dip: 25.463 132.208 41.302 -135.053 -108.072 -66.766 full: 24.547 132.282 42.064 -134.545 -107.198 -66.611 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 860.0149218 center of mass at/Å : -4.1627945 -2.9509092 4.3965269 moments of inertia/u·Å² : 0.1123253E+05 0.1392819E+05 0.1618281E+05 rotational constants/cm⁻¹ : 0.1500787E-02 0.1210324E-02 0.1041700E-02 * 122 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4595302 2 6 C 3 6 C 1.5281974 3 6 C 4 7 N 1.4645162 4 7 N 5 6 C 1.4640028 5 6 C 6 6 C 1.5220033 6 6 C 7 7 N 1.4625475 1 7 N 8 42 Mo 1.9517345 7 7 N 8 42 Mo 1.9489908 8 42 Mo 9 7 N 1.9576314 (max) 9 7 N 10 6 C 1.4511260 4 7 N 11 6 C 1.4770157 10 6 C 11 6 C 1.5451178 10 6 C 12 1 H 1.1004388 10 6 C 13 1 H 1.0932598 11 6 C 14 1 H 1.0921134 11 6 C 15 1 H 1.0938898 6 6 C 16 1 H 1.0926022 6 6 C 17 1 H 1.1009361 5 6 C 18 1 H 1.0948415 5 6 C 19 1 H 1.0975975 2 6 C 20 1 H 1.0973322 2 6 C 21 1 H 1.1002383 3 6 C 22 1 H 1.0969366 3 6 C 23 1 H 1.0985539 24 6 C 25 6 C 1.5246112 25 6 C 26 6 C 1.5269852 26 6 C 27 8 O 1.4329401 27 8 O 28 6 C 1.3431117 28 6 C 29 8 O 1.2102737 28 6 C 30 7 N 1.3565332 30 7 N 31 6 C 1.4357321 1 7 N 32 6 C 1.4724388 33 6 C 34 6 C 1.5261000 34 6 C 35 6 C 1.5350768 35 6 C 36 6 C 1.5322495 36 6 C 37 6 C 1.5283597 38 6 C 39 6 C 1.5236654 39 6 C 40 6 C 1.5217470 40 6 C 41 8 O 1.4352369 41 8 O 42 6 C 1.3343232 42 6 C 43 8 O 1.2196392 42 6 C 44 7 N 1.3492052 44 7 N 45 6 C 1.4399677 7 7 N 46 6 C 1.4755738 47 6 C 48 6 C 1.5287894 48 6 C 49 6 C 1.5334240 49 6 C 50 6 C 1.5310303 50 6 C 51 6 C 1.5296787 52 6 C 53 6 C 1.5234579 53 6 C 54 6 C 1.5267243 54 6 C 55 8 O 1.4335418 55 8 O 56 6 C 1.3460765 56 6 C 57 8 O 1.2114345 56 6 C 58 7 N 1.3539656 58 7 N 59 6 C 1.4382013 9 7 N 60 6 C 1.4602882 61 6 C 62 6 C 1.5337478 62 6 C 63 6 C 1.5327183 63 6 C 64 6 C 1.5226761 64 6 C 65 6 C 1.5314695 24 6 C 66 1 H 1.0875102 24 6 C 67 1 H 1.0869638 24 6 C 68 1 H 1.0873525 25 6 C 69 1 H 1.0921937 25 6 C 70 1 H 1.0908056 26 6 C 71 1 H 1.0946285 26 6 C 72 1 H 1.0914096 30 7 N 73 1 H 1.0078194 (min) 31 6 C 74 1 H 1.0943686 31 6 C 75 1 H 1.1005631 33 6 C 76 1 H 1.0869141 33 6 C 77 1 H 1.0900886 34 6 C 78 1 H 1.0899705 34 6 C 79 1 H 1.0926458 35 6 C 80 1 H 1.0912269 35 6 C 81 1 H 1.0903305 36 6 C 82 1 H 1.0895436 36 6 C 83 1 H 1.0908683 37 6 C 84 1 H 1.0939631 37 6 C 85 1 H 1.0927210 38 6 C 86 1 H 1.0873673 38 6 C 87 1 H 1.0873295 38 6 C 88 1 H 1.0863243 39 6 C 89 1 H 1.0909396 39 6 C 90 1 H 1.0908302 40 6 C 91 1 H 1.0954804 40 6 C 92 1 H 1.0958825 44 7 N 93 1 H 1.0091825 45 6 C 94 1 H 1.0950301 45 6 C 95 1 H 1.0994272 47 6 C 96 1 H 1.0874880 47 6 C 97 1 H 1.0896698 48 6 C 98 1 H 1.0899322 48 6 C 99 1 H 1.0906176 49 6 C 100 1 H 1.0904936 49 6 C 101 1 H 1.0903062 50 6 C 102 1 H 1.0904782 50 6 C 103 1 H 1.0911908 51 6 C 104 1 H 1.0883326 51 6 C 105 1 H 1.0941900 52 6 C 106 1 H 1.0866182 52 6 C 107 1 H 1.0871293 52 6 C 108 1 H 1.0869711 53 6 C 109 1 H 1.0921106 53 6 C 110 1 H 1.0920237 54 6 C 111 1 H 1.0918276 54 6 C 112 1 H 1.0946620 58 7 N 113 1 H 1.0162066 59 6 C 114 1 H 1.0930508 59 6 C 115 1 H 1.1111906 61 6 C 116 1 H 1.0930588 61 6 C 117 1 H 1.0905662 62 6 C 118 1 H 1.0899427 62 6 C 119 1 H 1.0914580 63 6 C 120 1 H 1.0902850 63 6 C 121 1 H 1.0912420 64 6 C 122 1 H 1.0911456 64 6 C 123 1 H 1.0906472 65 6 C 124 1 H 1.0878606 65 6 C 125 1 H 1.0914329 8 42 Mo 126 7 N 1.7631095 126 7 N 127 7 N 1.2109803 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0922803 1.1111906 1.0863243 6 C 6 C 21 1.5289443 1.5451178 1.5217470 1 H 7 N 3 1.0110695 1.0162066 1.0078194 6 C 7 N 15 1.4373763 1.4770157 1.3492052 7 N 7 N 1 1.2109803 1.2109803 1.2109803 6 C 8 O 9 1.3296197 1.4352369 1.2102737 7 N 42 Mo 4 1.9053665 1.9576314 1.7631095 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.86 10.41 10.77 14.75 17.57 18.29 eigval : 22.76 27.49 28.51 33.09 36.35 45.10 eigval : 48.87 50.07 55.87 58.67 62.95 63.58 eigval : 67.23 71.43 77.41 79.36 81.02 84.49 eigval : 87.85 90.49 102.88 109.18 115.51 126.84 eigval : 128.74 137.45 144.89 150.97 156.61 158.66 eigval : 166.34 171.39 177.50 178.82 191.75 201.34 eigval : 201.81 206.58 210.20 217.00 223.63 227.31 eigval : 229.72 236.26 241.81 246.49 249.21 252.64 eigval : 260.29 270.33 273.43 285.53 289.16 304.43 eigval : 308.73 316.41 317.81 321.63 323.90 332.62 eigval : 346.20 361.91 365.92 371.36 383.84 387.65 eigval : 393.88 399.80 403.77 414.32 419.39 432.89 eigval : 434.10 448.52 454.36 463.85 469.50 474.06 eigval : 478.71 481.45 486.99 490.73 502.28 510.99 eigval : 543.39 549.73 550.51 554.96 559.66 567.84 eigval : 573.71 579.35 584.52 606.22 609.14 635.68 eigval : 639.24 646.42 655.66 671.53 676.52 679.48 eigval : 686.63 687.99 688.56 758.52 761.57 764.72 eigval : 788.50 790.86 798.63 800.69 800.77 802.75 eigval : 816.45 839.12 843.22 854.22 867.09 878.72 eigval : 885.02 892.14 895.34 896.54 900.11 906.04 eigval : 906.72 912.28 914.13 917.32 922.67 932.47 eigval : 941.73 951.21 959.32 961.77 962.86 966.02 eigval : 970.47 971.91 975.45 983.27 984.18 986.05 eigval : 987.23 989.16 998.62 1002.02 1010.37 1015.31 eigval : 1023.32 1029.79 1033.02 1036.13 1047.86 1052.66 eigval : 1064.26 1070.74 1076.52 1080.86 1083.80 1090.23 eigval : 1090.38 1093.37 1094.57 1100.75 1100.84 1102.72 eigval : 1103.92 1108.63 1112.58 1113.88 1119.36 1123.73 eigval : 1132.13 1132.79 1139.26 1140.55 1141.61 1143.82 eigval : 1146.33 1146.57 1147.34 1147.72 1149.46 1154.17 eigval : 1154.99 1157.84 1158.25 1160.46 1162.14 1164.05 eigval : 1164.37 1173.51 1174.82 1182.55 1186.97 1193.83 eigval : 1196.87 1200.07 1205.55 1214.26 1215.89 1219.69 eigval : 1223.78 1223.83 1225.83 1231.53 1236.24 1236.94 eigval : 1237.69 1240.70 1243.24 1248.26 1251.99 1256.49 eigval : 1257.24 1257.59 1259.51 1261.64 1263.58 1265.94 eigval : 1269.13 1290.43 1292.19 1297.31 1303.73 1308.81 eigval : 1310.01 1314.05 1316.64 1321.37 1324.35 1325.06 eigval : 1327.12 1327.91 1331.39 1335.16 1338.67 1339.04 eigval : 1340.26 1340.78 1341.82 1343.30 1343.49 1346.78 eigval : 1349.41 1349.79 1350.12 1350.84 1356.97 1357.59 eigval : 1358.26 1401.99 1408.25 1409.71 1412.57 1413.39 eigval : 1418.97 1423.63 1429.08 1432.34 1433.69 1439.76 eigval : 1457.01 1459.80 1464.52 1466.21 1470.79 1472.11 eigval : 1473.45 1477.27 1477.83 1479.41 1481.85 1482.61 eigval : 1485.64 1486.06 1487.95 1489.39 1492.44 1492.73 eigval : 1492.80 1493.63 1494.26 1494.95 1496.41 1496.83 eigval : 1497.82 1503.20 1503.96 1507.76 1513.50 1522.36 eigval : 1530.03 1705.77 1741.36 1746.15 1756.41 2718.21 eigval : 2855.77 2858.11 2860.67 2861.30 2890.02 2906.42 eigval : 2910.02 2914.86 2917.86 2928.34 2932.27 2938.99 eigval : 2941.64 2944.04 2944.25 2947.97 2954.72 2955.22 eigval : 2957.61 2959.25 2959.42 2960.67 2961.68 2962.84 eigval : 2968.43 2970.77 2972.13 2972.98 2974.05 2976.48 eigval : 2977.95 2979.41 2980.25 2980.81 2982.61 2987.95 eigval : 2988.86 2989.69 2990.89 2991.47 2992.86 2995.43 eigval : 2995.56 2995.58 2996.25 2998.35 2998.93 2999.14 eigval : 3001.36 3002.27 3004.88 3005.61 3007.92 3008.71 eigval : 3008.87 3024.64 3026.49 3031.70 3036.49 3038.13 eigval : 3040.15 3041.07 3041.29 3041.86 3043.41 3045.38 eigval : 3048.27 3053.09 3107.65 3281.62 3441.95 3460.68 reduced masses (amu) 1: 14.23 2: 18.54 3: 14.10 4: 15.49 5: 18.15 6: 19.32 7: 12.93 8: 11.91 9: 10.87 10: 11.08 11: 11.78 12: 11.91 13: 10.71 14: 11.58 15: 11.08 16: 11.95 17: 10.99 18: 12.40 19: 8.06 20: 10.79 21: 9.87 22: 12.26 23: 10.53 24: 12.81 25: 14.02 26: 12.31 27: 14.35 28: 13.29 29: 12.70 30: 10.08 31: 11.74 32: 12.76 33: 14.33 34: 8.78 35: 10.83 36: 18.33 37: 12.65 38: 15.58 39: 9.10 40: 10.71 41: 16.90 42: 10.10 43: 17.16 44: 13.06 45: 11.99 46: 17.16 47: 17.00 48: 8.44 49: 12.98 50: 28.39 51: 20.12 52: 3.42 53: 14.82 54: 11.58 55: 1.97 56: 11.33 57: 10.95 58: 11.14 59: 13.83 60: 16.52 61: 9.54 62: 12.58 63: 18.46 64: 13.28 65: 11.91 66: 11.14 67: 11.03 68: 10.23 69: 9.93 70: 12.76 71: 10.76 72: 11.58 73: 13.92 74: 13.14 75: 11.49 76: 9.89 77: 10.31 78: 7.47 79: 9.83 80: 9.09 81: 10.43 82: 19.93 83: 10.45 84: 9.65 85: 10.19 86: 10.40 87: 9.77 88: 10.16 89: 8.29 90: 12.71 91: 16.16 92: 11.64 93: 10.56 94: 11.77 95: 3.69 96: 3.24 97: 9.87 98: 8.36 99: 10.01 100: 10.09 101: 3.72 102: 9.60 103: 7.53 104: 6.94 105: 9.23 106: 7.86 107: 8.05 108: 9.88 109: 10.23 110: 11.84 111: 33.55 112: 12.21 113: 11.63 114: 12.93 115: 12.45 116: 12.23 117: 12.22 118: 8.44 119: 9.51 120: 9.45 121: 1.89 122: 2.56 123: 4.09 124: 4.01 125: 3.78 126: 3.80 127: 5.61 128: 6.04 129: 5.31 130: 6.12 131: 7.18 132: 6.33 133: 6.13 134: 7.20 135: 2.54 136: 7.46 137: 6.82 138: 7.26 139: 6.18 140: 8.62 141: 7.34 142: 6.41 143: 6.97 144: 8.20 145: 5.94 146: 7.77 147: 7.74 148: 5.98 149: 7.96 150: 7.69 151: 8.06 152: 7.69 153: 8.47 154: 7.38 155: 9.05 156: 8.22 157: 7.84 158: 8.64 159: 7.78 160: 7.33 161: 7.74 162: 10.19 163: 9.00 164: 8.53 165: 11.01 166: 10.37 167: 8.07 168: 8.07 169: 8.21 170: 8.17 171: 9.29 172: 4.46 173: 8.95 174: 7.56 175: 8.51 176: 8.72 177: 8.56 178: 6.86 179: 6.89 180: 7.06 181: 7.77 182: 8.84 183: 8.09 184: 9.13 185: 7.56 186: 7.18 187: 7.02 188: 8.19 189: 8.41 190: 7.67 191: 8.10 192: 8.30 193: 7.06 194: 6.00 195: 7.72 196: 8.25 197: 8.44 198: 8.35 199: 5.87 200: 7.54 201: 6.31 202: 5.23 203: 8.88 204: 7.32 205: 7.11 206: 7.93 207: 8.53 208: 5.99 209: 3.19 210: 4.71 211: 3.31 212: 4.78 213: 4.54 214: 4.23 215: 4.65 216: 4.52 217: 3.90 218: 3.62 219: 4.00 220: 3.82 221: 3.67 222: 3.69 223: 3.57 224: 4.26 225: 3.61 226: 2.73 227: 3.21 228: 3.90 229: 1.83 230: 3.14 231: 4.96 232: 4.60 233: 5.27 234: 6.10 235: 2.09 236: 3.77 237: 3.36 238: 3.30 239: 3.79 240: 3.47 241: 3.81 242: 3.93 243: 4.25 244: 4.01 245: 3.99 246: 3.30 247: 4.43 248: 3.87 249: 3.97 250: 4.41 251: 4.76 252: 4.02 253: 4.23 254: 4.18 255: 4.52 256: 4.23 257: 4.25 258: 4.30 259: 4.68 260: 4.51 261: 4.36 262: 4.51 263: 4.01 264: 4.85 265: 3.94 266: 3.11 267: 5.69 268: 3.16 269: 3.17 270: 5.72 271: 6.68 272: 8.98 273: 2.25 274: 2.19 275: 2.11 276: 2.05 277: 1.91 278: 1.89 279: 1.88 280: 1.91 281: 1.86 282: 1.89 283: 1.94 284: 1.88 285: 1.88 286: 1.86 287: 1.87 288: 1.90 289: 1.86 290: 1.86 291: 1.79 292: 1.57 293: 1.53 294: 1.53 295: 1.85 296: 1.87 297: 1.85 298: 1.65 299: 1.64 300: 1.86 301: 1.61 302: 1.95 303: 1.94 304: 1.93 305: 1.88 306: 1.81 307: 1.80 308: 13.24 309: 13.25 310: 13.21 311: 13.61 312: 1.70 313: 1.75 314: 1.73 315: 1.81 316: 1.80 317: 1.71 318: 1.69 319: 1.67 320: 1.76 321: 1.97 322: 1.70 323: 1.75 324: 1.47 325: 1.72 326: 1.72 327: 1.77 328: 1.85 329: 1.70 330: 1.72 331: 1.80 332: 1.76 333: 1.68 334: 1.76 335: 1.79 336: 1.76 337: 1.69 338: 1.74 339: 1.81 340: 1.85 341: 1.93 342: 1.78 343: 1.66 344: 1.93 345: 1.92 346: 1.94 347: 1.89 348: 1.88 349: 1.57 350: 1.87 351: 1.89 352: 1.99 353: 1.83 354: 1.63 355: 1.59 356: 1.67 357: 1.57 358: 1.61 359: 1.66 360: 1.74 361: 1.49 362: 1.65 363: 1.66 364: 1.80 365: 1.56 366: 1.66 367: 1.58 368: 1.71 369: 1.65 370: 1.57 371: 1.95 372: 1.96 373: 1.85 374: 1.96 375: 1.59 376: 1.63 377: 1.85 378: 1.35 379: 1.36 380: 1.58 381: 1.80 382: 1.89 383: 1.84 384: 1.84 IR intensities (km·mol⁻¹) 1: 0.61 2: 1.13 3: 0.27 4: 0.84 5: 2.29 6: 0.71 7: 0.77 8: 0.09 9: 0.01 10: 0.78 11: 0.12 12: 0.91 13: 0.96 14: 1.31 15: 0.65 16: 1.03 17: 0.42 18: 2.09 19: 2.56 20: 3.40 21: 2.00 22: 0.15 23: 1.11 24: 3.87 25: 8.52 26: 5.17 27: 0.22 28: 5.28 29: 3.00 30: 0.32 31: 0.25 32: 5.56 33: 8.47 34: 1.47 35: 1.11 36: 1.08 37: 8.68 38: 12.42 39: 5.29 40: 1.26 41: 6.66 42: 2.65 43: 3.87 44: 2.17 45: 5.47 46: 5.05 47: 1.77 48: 2.68 49: 1.68 50: 6.24 51: 5.52 52: 1.17 53: 10.54 54: 0.93 55: 0.46 56: 4.49 57: 3.47 58: 11.02 59: 18.58 60: 0.21 61: 8.00 62: 7.25 63: 2.38 64: 8.48 65: 1.42 66: 6.92 67: 11.74 68: 9.46 69: 9.41 70: 36.01 71: 32.41 72: 5.03 73: 23.58 74: 14.86 75: 3.92 76: 22.63 77: 18.95 78: 2.83 79: 5.41 80: 0.73 81: 6.46 82: 1.73 83: 7.17 84: 2.37 85: 0.70 86: 4.52 87: 1.24 88: 2.16 89: 7.73 90: 9.52 91: 78.26 92: 2.05 93: 16.32 94: 9.09 95:181.40 96: 91.59 97: 9.51 98: 0.68 99: 13.50 100: 6.36 101: 65.84 102: 10.61 103: 1.24 104: 9.03 105: 48.74 106: 60.50 107:113.03 108: 11.52 109: 34.97 110: 4.38 111: 13.21 112: 3.28 113: 9.85 114: 4.48 115: 25.90 116:117.15 117: 48.23 118: 5.28 119: 19.09 120: 20.85 121: 5.02 122: 11.73 123: 22.53 124: 9.21 125: 8.92 126: 4.52 127: 12.35 128: 15.12 129: 7.88 130: 18.93 131: 24.81 132: 1.16 133: 6.41 134: 2.56 135: 4.16 136: 6.22 137: 6.86 138: 3.57 139: 13.92 140: 6.31 141: 7.72 142: 4.03 143: 13.51 144: 33.90 145: 9.58 146: 2.40 147: 13.19 148: 4.41 149: 15.96 150: 18.29 151: 13.34 152: 10.77 153: 10.17 154: 17.05 155: 9.68 156: 2.41 157: 30.37 158: 20.30 159: 28.24 160: 10.36 161: 8.95 162: 11.18 163: 61.46 164: 2.34 165: 79.23 166: 39.09 167: 32.55 168: 64.31 169: 26.92 170: 26.62 171: 37.94 172:570.35 173: 17.93 174: 4.99 175: 4.41 176: 21.77 177: 81.65 178: 40.87 179: 1.38 180: 20.11 181: 24.96 182: 95.39 183: 4.38 184: 86.84 185: 6.84 186:109.00 187: 3.90 188: 6.47 189: 21.15 190:106.99 191: 85.35 192: 13.00 193: 53.22 194: 18.22 195:137.74 196:111.29 197:210.62 198: 12.66 199: 13.45 200:109.53 201: 39.67 202: 6.91 203: 40.48 204: 82.42 205: 5.50 206:317.02 207:228.27 208:120.18 209: 49.83 210: 61.97 211: 2.51 212:144.26 213: 6.37 214: 9.02 215: 17.04 216: 12.60 217: 4.97 218: 5.22 219: 32.46 220: 28.74 221: 21.50 222: 10.76 223: 20.43 224:107.85 225: 11.25 226: 0.72 227: 6.15 228: 17.94 229: 0.90 230: 6.98 231: 25.70 232: 19.76 233: 82.39 234: 24.86 235: 2.41 236: 6.21 237: 10.07 238: 14.70 239: 47.80 240: 5.95 241: 2.37 242: 8.33 243: 5.65 244: 5.39 245: 20.16 246: 5.78 247: 7.91 248: 11.67 249: 1.93 250: 21.76 251: 1.26 252: 12.11 253: 9.42 254: 9.35 255: 1.55 256: 7.35 257: 11.86 258: 34.03 259: 7.15 260: 33.32 261: 7.02 262: 3.38 263: 7.47 264: 4.76 265: 1.51 266:119.24 267:284.48 268: 10.57 269: 6.65 270:291.67 271:288.99 272:709.25 273: 41.13 274: 66.41 275: 25.09 276: 45.13 277: 9.35 278: 2.09 279: 6.34 280: 15.24 281: 0.06 282: 3.23 283: 1.61 284: 10.34 285: 7.04 286: 2.76 287: 8.88 288: 17.98 289: 0.05 290: 2.18 291: 1.51 292: 2.53 293: 4.35 294: 5.70 295: 3.81 296: 1.16 297: 4.11 298: 2.19 299: 3.75 300: 2.65 301: 3.15 302: 2.54 303: 0.70 304: 6.55 305: 2.28 306: 13.18 307: 0.38 308:580.97 309:****** 310:591.96 311:723.27 312:193.07 313: 61.34 314: 65.70 315: 26.87 316: 18.77 317: 58.10 318: 5.75 319: 94.56 320: 33.80 321: 27.29 322: 9.97 323: 30.93 324: 33.39 325: 21.55 326: 29.19 327: 41.67 328: 11.93 329: 4.17 330: 10.12 331: 34.07 332: 30.27 333: 40.74 334: 33.13 335: 43.71 336: 2.33 337: 11.97 338: 7.54 339: 4.46 340: 9.54 341: 10.49 342: 1.51 343: 11.72 344: 16.86 345: 34.67 346: 10.22 347: 17.45 348: 51.39 349: 57.43 350: 25.29 351: 43.19 352: 29.82 353: 39.96 354: 41.82 355: 20.18 356: 30.18 357: 46.38 358:122.28 359: 23.06 360: 27.70 361: 29.87 362:138.31 363: 94.66 364: 92.24 365:117.84 366:156.58 367: 58.28 368: 24.71 369: 41.76 370: 71.87 371: 59.94 372: 52.19 373: 59.66 374: 47.34 375: 51.04 376: 39.90 377: 38.34 378: 25.85 379: 25.89 380: 22.43 381:757.42 382:164.33 383: 60.44 384: 23.32 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: 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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 378 : : # 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 9.86 -2.39677 ( 0.15%) -1.53744 ( 99.85%) -1.53873 2 10.41 -2.36441 ( 0.19%) -1.52125 ( 99.81%) -1.52284 3 10.77 -2.34469 ( 0.21%) -1.51139 ( 99.79%) -1.51318 4 14.75 -2.15838 ( 0.75%) -1.41822 ( 99.25%) -1.42378 5 17.57 -2.05466 ( 1.50%) -1.36634 ( 98.50%) -1.37668 6 18.29 -2.03089 ( 1.76%) -1.35444 ( 98.24%) -1.36634 7 22.76 -1.90156 ( 4.11%) -1.28973 ( 95.89%) -1.31490 8 27.49 -1.78967 ( 8.38%) -1.23372 ( 91.62%) -1.28028 9 28.51 -1.76809 ( 9.57%) -1.22291 ( 90.43%) -1.27506 10 33.09 -1.68000 ( 16.10%) -1.17879 ( 83.90%) -1.25949 11 36.35 -1.62449 ( 21.84%) -1.15097 ( 78.16%) -1.25438 12 45.10 -1.49721 ( 39.82%) -1.08713 ( 60.18%) -1.25042 13 48.87 -1.44977 ( 47.72%) -1.06331 ( 52.28%) -1.24772 14 50.07 -1.43543 ( 50.15%) -1.05611 ( 49.85%) -1.24633 15 55.87 -1.37087 ( 60.93%) -1.02365 ( 39.07%) -1.23519 16 58.67 -1.34206 ( 65.47%) -1.00915 ( 34.53%) -1.22712 17 62.95 -1.30066 ( 71.53%) -0.98830 ( 28.47%) -1.21174 18 63.58 -1.29481 ( 72.34%) -0.98536 ( 27.66%) -1.20920 19 67.23 -1.26205 ( 76.57%) -0.96884 ( 23.43%) -1.19335 20 71.43 -1.22648 ( 80.64%) -0.95089 ( 19.36%) -1.17312 21 77.41 -1.17932 ( 85.18%) -0.92705 ( 14.82%) -1.14192 22 79.36 -1.16475 ( 86.39%) -0.91968 ( 13.61%) -1.13139 23 81.02 -1.15263 ( 87.33%) -0.91355 ( 12.67%) -1.12235 24 84.49 -1.12810 ( 89.08%) -0.90112 ( 10.92%) -1.10330 25 87.85 -1.10536 ( 90.50%) -0.88959 ( 9.50%) -1.08487 26 90.49 -1.08807 ( 91.47%) -0.88081 ( 8.53%) -1.07040 27 102.88 -1.01341 ( 94.72%) -0.84280 ( 5.28%) -1.00440 28 109.18 -0.97898 ( 95.79%) -0.82520 ( 4.21%) -0.97250 29 115.51 -0.94638 ( 96.61%) -0.80850 ( 3.39%) -0.94170 30 126.84 -0.89247 ( 97.64%) -0.78077 ( 2.36%) -0.88984 31 128.74 -0.88394 ( 97.78%) -0.77636 ( 2.22%) -0.88154 32 137.45 -0.84647 ( 98.28%) -0.75698 ( 1.72%) -0.84493 33 144.89 -0.81641 ( 98.60%) -0.74136 ( 1.40%) -0.81536 34 150.97 -0.79306 ( 98.81%) -0.72918 ( 1.19%) -0.79231 35 156.61 -0.77232 ( 98.97%) -0.71833 ( 1.03%) -0.77177 36 158.66 -0.76497 ( 99.02%) -0.71447 ( 0.98%) -0.76448 37 166.34 -0.73835 ( 99.19%) -0.70046 ( 0.81%) -0.73805 38 171.39 -0.72159 ( 99.28%) -0.69161 ( 0.72%) -0.72137 39 177.50 -0.70201 ( 99.37%) -0.68123 ( 0.63%) -0.70188 40 178.82 -0.69788 ( 99.39%) -0.67903 ( 0.61%) -0.69777 41 191.75 -0.65915 ( 99.54%) -0.65835 ( 0.46%) -0.65915 42 201.34 -0.63231 ( 99.62%) -0.64389 ( 0.38%) -0.63235 43 201.81 -0.63104 ( 99.62%) -0.64320 ( 0.38%) -0.63108 44 206.58 -0.61828 ( 99.66%) -0.63629 ( 0.34%) -0.61834 45 210.20 -0.60881 ( 99.68%) -0.63114 ( 0.32%) -0.60888 46 217.00 -0.59153 ( 99.72%) -0.62171 ( 0.28%) -0.59162 47 223.63 -0.57529 ( 99.75%) -0.61279 ( 0.25%) -0.57539 48 227.31 -0.56651 ( 99.77%) -0.60795 ( 0.23%) -0.56660 49 229.72 -0.56087 ( 99.78%) -0.60483 ( 0.22%) -0.56097 50 236.26 -0.54586 ( 99.80%) -0.59651 ( 0.20%) -0.54596 51 241.81 -0.53355 ( 99.82%) -0.58964 ( 0.18%) -0.53366 52 246.49 -0.52342 ( 99.83%) -0.58396 ( 0.17%) -0.52352 53 249.21 -0.51764 ( 99.84%) -0.58071 ( 0.16%) -0.51774 54 252.64 -0.51047 ( 99.85%) -0.57666 ( 0.15%) -0.51057 55 260.29 -0.49487 ( 99.86%) -0.56781 ( 0.14%) -0.49497 56 270.33 -0.47528 ( 99.88%) -0.55661 ( 0.12%) -0.47538 57 273.43 -0.46942 ( 99.89%) -0.55323 ( 0.11%) -0.46951 58 285.53 -0.44732 ( 99.91%) -0.54040 ( 0.09%) -0.44741 59 289.16 -0.44092 ( 99.91%) -0.53665 ( 0.09%) -0.44100 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.460E+31 36324.935 211.045 234.086 ROT 0.122E+09 888.752 2.981 39.975 INT 0.559E+39 37213.687 214.026 274.061 TR 0.244E+29 1481.254 4.968 46.111 TOT 38694.9408 218.9945 320.1725 1339.6018 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.616643E-01 0.116829E+01 0.152124E+00 0.101617E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -172.549358590992 Eh :: ::.................................................:: :: total energy -173.565524253523 Eh :: :: zero point energy 1.106625643149 Eh :: :: G(RRHO) w/o ZPVE -0.090459980618 Eh :: :: G(RRHO) contrib. 1.016165662531 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -173.565524253523 Eh | | TOTAL ENTHALPY -172.397234297044 Eh | | TOTAL FREE ENERGY -172.549358590992 Eh | | GRADIENT NORM 0.000489499305 Eh/α | | HOMO-LUMO GAP 1.788053414358 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:32.612 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 19.551 sec * cpu-time: 0 d, 0 h, 10 min, 22.830 sec * ratio c/w: 7.829 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.164 sec * cpu-time: 0 d, 0 h, 0 min, 1.236 sec * ratio c/w: 7.540 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.425 sec * cpu-time: 0 d, 0 h, 3 min, 23.314 sec * ratio c/w: 7.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 53.712 sec * cpu-time: 0 d, 0 h, 6 min, 56.656 sec * ratio c/w: 7.757 speedup