----------------------------------------------------------- | ===================== | | 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 09:47:29.163 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 269 : : # atomic orbitals 268 : : # shells 156 : : # electrons 281 : : 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 -155.7312452 -0.155731E+03 0.713E-05 0.46 0.0 T 2 -155.7312452 0.597709E-10 0.990E-05 0.46 100.5 T 3 -155.7312452 -0.134321E-09 0.331E-05 0.46 300.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7585679 -20.6417 ... ... ... ... 135 2.0000 -0.4064141 -11.0591 136 2.0000 -0.3989268 -10.8554 137 2.0000 -0.3983214 -10.8389 138 2.0000 -0.3940423 -10.7224 139 2.0000 -0.3891933 -10.5905 140 2.0000 -0.3854934 -10.4898 141 0.9999 -0.3387425 -9.2177 (HOMO) 142 0.0001 -0.3218274 -8.7574 (LUMO) 143 0.0000 -0.3178149 -8.6482 144 -0.3115351 -8.4773 145 -0.2924060 -7.9568 146 -0.2821449 -7.6776 ... ... ... 268 1.8297031 49.7888 ------------------------------------------------------------- HL-Gap 0.0169151 Eh 0.4603 eV Fermi-level -0.3462001 Eh -9.4206 eV SCC (total) 0 d, 0 h, 0 min, 0.112 sec SCC setup ... 0 min, 0.003 sec ( 2.446%) Dispersion ... 0 min, 0.002 sec ( 1.870%) classical contributions ... 0 min, 0.000 sec ( 0.195%) integral evaluation ... 0 min, 0.011 sec ( 10.094%) iterations ... 0 min, 0.045 sec ( 40.130%) molecular gradient ... 0 min, 0.049 sec ( 43.809%) printout ... 0 min, 0.002 sec ( 1.418%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.765252590055 Eh :: :: total w/o Gsasa/hb -153.724394923032 Eh :: :: gradient norm 0.090928406977 Eh/a0 :: :: HOMO-LUMO gap 0.460284623221 eV :: ::.................................................:: :: SCC energy -155.731245182116 Eh :: :: -> isotropic ES 0.215839474247 Eh :: :: -> anisotropic ES 0.000624554999 Eh :: :: -> anisotropic XC 0.102324244526 Eh :: :: -> dispersion -0.151908279046 Eh :: :: -> Gsolv -0.096866233620 Eh :: :: -> Gelec -0.056008566597 Eh :: :: -> Gsasa -0.045381546895 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.955389735502 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000002781403 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9242510770298931E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010048 0.010079 0.010279 0.010334 0.010535 0.010561 0.010664 0.010817 0.010873 0.011200 0.011292 Highest eigenvalues 2.072505 2.094431 2.095508 2.128174 2.135033 2.144495 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.7312452 -0.155731E+03 0.314E-05 0.46 0.0 T 2 -155.7312452 0.328555E-10 0.525E-05 0.46 189.4 T 3 -155.7312452 -0.642615E-10 0.128E-05 0.46 776.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.047 sec * total energy : -153.7652526 Eh change -0.9379164E-11 Eh gradient norm : 0.0909281 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3411222 α lambda -0.1929967E-01 maximum displ.: 0.0777013 α in ANC's #19, #65, #187, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.8349126 -0.155835E+03 0.157E-01 0.47 0.0 T 2 -155.8348329 0.796512E-04 0.180E-01 0.54 1.0 T 3 -155.8351047 -0.271799E-03 0.909E-02 0.50 1.0 T 4 -155.8350306 0.740977E-04 0.532E-02 0.48 1.0 T 5 -155.8351223 -0.916922E-04 0.175E-02 0.51 1.0 T 6 -155.8351287 -0.636973E-05 0.848E-03 0.50 1.2 T 7 -155.8351288 -0.160296E-06 0.412E-03 0.50 2.4 T 8 -155.8351292 -0.311618E-06 0.203E-03 0.50 4.9 T 9 -155.8351292 -0.745018E-09 0.147E-03 0.50 6.8 T 10 -155.8351292 -0.241868E-07 0.577E-04 0.50 17.2 T 11 -155.8351292 -0.304564E-08 0.380E-04 0.50 26.2 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.047 sec * total energy : -153.7784333 Eh change -0.1318073E-01 Eh gradient norm : 0.0342259 Eh/α predicted -0.1077493E-01 ( -18.25%) displ. norm : 0.3584255 α lambda -0.5713785E-02 maximum displ.: 0.1451122 α in ANC's #19, #22, #65, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.8867698 -0.155887E+03 0.118E-01 0.51 0.0 T 2 -155.8867382 0.315880E-04 0.142E-01 0.57 1.0 T 3 -155.8868826 -0.144472E-03 0.518E-02 0.54 1.0 T 4 -155.8868481 0.345875E-04 0.410E-02 0.53 1.0 T 5 -155.8868874 -0.393154E-04 0.115E-02 0.55 1.0 T 6 -155.8868882 -0.793702E-06 0.671E-03 0.55 1.5 T 7 -155.8868891 -0.931451E-06 0.313E-03 0.54 3.2 T 8 -155.8868892 -0.150234E-06 0.146E-03 0.55 6.8 T 9 -155.8868892 0.963820E-08 0.934E-04 0.55 10.6 T 10 -155.8868893 -0.236014E-07 0.416E-04 0.55 23.9 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.054 sec * total energy : -153.7819580 Eh change -0.3524635E-02 Eh gradient norm : 0.0099156 Eh/α predicted -0.3226488E-02 ( -8.46%) displ. norm : 0.3278184 α lambda -0.1503846E-02 maximum displ.: 0.1576392 α in ANC's #19, #22, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.8928497 -0.155893E+03 0.649E-02 0.54 0.0 T 2 -155.8928530 -0.327358E-05 0.675E-02 0.56 1.0 T 3 -155.8928706 -0.175423E-04 0.349E-02 0.55 1.0 T 4 -155.8928668 0.372339E-05 0.172E-02 0.54 1.0 T 5 -155.8928729 -0.606558E-05 0.741E-03 0.55 1.3 T 6 -155.8928733 -0.428229E-06 0.240E-03 0.55 4.1 T 7 -155.8928734 -0.627948E-07 0.170E-03 0.55 5.9 T 8 -155.8928735 -0.811498E-07 0.693E-04 0.55 14.4 T 9 -155.8928735 0.247371E-08 0.481E-04 0.55 20.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.051 sec * total energy : -153.7831161 Eh change -0.1158122E-02 Eh gradient norm : 0.0086261 Eh/α predicted -0.8327430E-03 ( -28.10%) displ. norm : 0.4776494 α lambda -0.1429948E-02 maximum displ.: 0.2273631 α in ANC's #19, #22, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.8895683 -0.155890E+03 0.822E-02 0.54 0.0 T 2 -155.8895819 -0.136155E-04 0.702E-02 0.55 1.0 T 3 -155.8895942 -0.122739E-04 0.526E-02 0.55 1.0 T 4 -155.8895957 -0.147943E-05 0.139E-02 0.55 1.0 T 5 -155.8896018 -0.615612E-05 0.630E-03 0.55 1.6 T 6 -155.8896020 -0.149164E-06 0.342E-03 0.55 2.9 T 7 -155.8896021 -0.779079E-07 0.110E-03 0.55 9.0 T 8 -155.8896021 -0.214435E-07 0.111E-03 0.55 9.0 T 9 -155.8896021 -0.976684E-08 0.495E-04 0.55 20.1 T 10 -155.8896021 -0.394303E-08 0.248E-04 0.55 40.2 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.052 sec * total energy : -153.7840973 Eh change -0.9812642E-03 Eh gradient norm : 0.0077048 Eh/α predicted -0.8780966E-03 ( -10.51%) displ. norm : 0.4106613 α lambda -0.8053811E-03 maximum displ.: 0.1774970 α in ANC's #22, #11, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.8861854 -0.155886E+03 0.713E-02 0.56 0.0 T 2 -155.8861827 0.269781E-05 0.731E-02 0.55 1.0 T 3 -155.8862044 -0.216659E-04 0.428E-02 0.55 1.0 T 4 -155.8862023 0.208457E-05 0.144E-02 0.56 1.0 T 5 -155.8862088 -0.646748E-05 0.732E-03 0.55 1.4 T 6 -155.8862095 -0.756219E-06 0.313E-03 0.55 3.2 T 7 -155.8862096 -0.902870E-07 0.127E-03 0.55 7.8 T 8 -155.8862097 -0.756877E-07 0.820E-04 0.55 12.1 T 9 -155.8862097 -0.598379E-08 0.494E-04 0.55 20.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.050 sec * total energy : -153.7845673 Eh change -0.4699353E-03 Eh gradient norm : 0.0074312 Eh/α predicted -0.4706187E-03 ( 0.15%) displ. norm : 0.3318886 α lambda -0.5608268E-03 maximum displ.: 0.1560222 α in ANC's #11, #19, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.8858683 -0.155886E+03 0.521E-02 0.56 0.0 T 2 -155.8858699 -0.162129E-05 0.484E-02 0.54 1.0 T 3 -155.8858826 -0.126873E-04 0.345E-02 0.55 1.0 T 4 -155.8858786 0.396362E-05 0.135E-02 0.56 1.0 T 5 -155.8858861 -0.745988E-05 0.627E-03 0.55 1.6 T 6 -155.8858865 -0.465129E-06 0.219E-03 0.55 4.5 T 7 -155.8858865 0.180855E-07 0.152E-03 0.55 6.5 T 8 -155.8858866 -0.404988E-07 0.751E-04 0.55 13.2 T 9 -155.8858866 -0.997744E-08 0.416E-04 0.55 23.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -153.7849522 Eh change -0.3848905E-03 Eh gradient norm : 0.0059505 Eh/α predicted -0.3113066E-03 ( -19.12%) displ. norm : 0.2973183 α lambda -0.4285575E-03 maximum displ.: 0.1519395 α in ANC's #11, #13, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.8888150 -0.155889E+03 0.431E-02 0.56 0.0 T 2 -155.8888178 -0.275491E-05 0.313E-02 0.55 1.0 T 3 -155.8888191 -0.132291E-05 0.301E-02 0.56 1.0 T 4 -155.8888204 -0.131287E-05 0.725E-03 0.55 1.4 T 5 -155.8888232 -0.276447E-05 0.273E-03 0.55 3.6 T 6 -155.8888233 -0.151600E-06 0.149E-03 0.55 6.7 T 7 -155.8888234 -0.227497E-07 0.768E-04 0.55 13.0 T 8 -155.8888234 -0.453161E-08 0.500E-04 0.55 19.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.065 sec * total energy : -153.7852766 Eh change -0.3244561E-03 Eh gradient norm : 0.0041450 Eh/α predicted -0.2332211E-03 ( -28.12%) displ. norm : 0.3492533 α lambda -0.3552443E-03 maximum displ.: 0.1701953 α in ANC's #11, #1, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.8907698 -0.155891E+03 0.517E-02 0.55 0.0 T 2 -155.8907732 -0.340720E-05 0.357E-02 0.55 1.0 T 3 -155.8907692 0.402474E-05 0.419E-02 0.55 1.0 T 4 -155.8907750 -0.579535E-05 0.111E-02 0.55 1.0 T 5 -155.8907781 -0.310679E-05 0.445E-03 0.55 2.2 T 6 -155.8907782 -0.117014E-06 0.141E-03 0.55 7.0 T 7 -155.8907782 -0.208336E-07 0.781E-04 0.55 12.7 T 8 -155.8907782 -0.123879E-07 0.578E-04 0.55 17.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.057 sec * total energy : -153.7855295 Eh change -0.2528934E-03 Eh gradient norm : 0.0037901 Eh/α predicted -0.1992887E-03 ( -21.20%) displ. norm : 0.2758258 α lambda -0.1970392E-03 maximum displ.: 0.1305838 α in ANC's #1, #11, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.8916095 -0.155892E+03 0.402E-02 0.54 0.0 T 2 -155.8916116 -0.214454E-05 0.257E-02 0.54 1.0 T 3 -155.8916056 0.607136E-05 0.360E-02 0.54 1.0 T 4 -155.8916123 -0.672598E-05 0.579E-03 0.54 1.7 T 5 -155.8916138 -0.149556E-05 0.263E-03 0.54 3.8 T 6 -155.8916138 -0.391181E-07 0.118E-03 0.54 8.4 T 7 -155.8916138 -0.525603E-08 0.531E-04 0.54 18.7 T 8 -155.8916138 -0.500233E-08 0.405E-04 0.54 24.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -153.7856711 Eh change -0.1416300E-03 Eh gradient norm : 0.0034638 Eh/α predicted -0.1060167E-03 ( -25.15%) displ. norm : 0.2234888 α lambda -0.1291013E-03 maximum displ.: 0.1206291 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.8913453 -0.155891E+03 0.334E-02 0.54 0.0 T 2 -155.8913460 -0.639029E-06 0.237E-02 0.54 1.0 T 3 -155.8913439 0.204049E-05 0.289E-02 0.54 1.0 T 4 -155.8913469 -0.300478E-05 0.439E-03 0.54 2.3 T 5 -155.8913477 -0.820762E-06 0.230E-03 0.54 4.3 T 6 -155.8913478 -0.661981E-07 0.983E-04 0.54 10.1 T 7 -155.8913478 -0.179244E-08 0.652E-04 0.54 15.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.057 sec * total energy : -153.7857673 Eh change -0.9615641E-04 Eh gradient norm : 0.0024353 Eh/α predicted -0.6777862E-04 ( -29.51%) displ. norm : 0.1904995 α lambda -0.1047370E-03 maximum displ.: 0.1129745 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.8912803 -0.155891E+03 0.271E-02 0.53 0.0 T 2 -155.8912807 -0.376716E-06 0.186E-02 0.53 1.0 T 3 -155.8912793 0.139948E-05 0.219E-02 0.53 1.0 T 4 -155.8912813 -0.200442E-05 0.478E-03 0.53 2.1 T 5 -155.8912817 -0.475153E-06 0.202E-03 0.53 4.9 T 6 -155.8912818 -0.854261E-07 0.861E-04 0.53 11.6 T 7 -155.8912818 -0.738737E-09 0.505E-04 0.53 19.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.059 sec * total energy : -153.7858456 Eh change -0.7831073E-04 Eh gradient norm : 0.0022520 Eh/α predicted -0.5426953E-04 ( -30.70%) displ. norm : 0.1917589 α lambda -0.8952138E-04 maximum displ.: 0.1152207 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.8903312 -0.155890E+03 0.258E-02 0.53 0.0 T 2 -155.8903308 0.385535E-06 0.211E-02 0.53 1.0 T 3 -155.8903309 -0.163464E-06 0.185E-02 0.53 1.0 T 4 -155.8903320 -0.107499E-05 0.462E-03 0.53 2.2 T 5 -155.8903323 -0.291324E-06 0.243E-03 0.53 4.1 T 6 -155.8903323 -0.247329E-07 0.519E-04 0.53 19.2 T 7 -155.8903323 -0.114639E-08 0.382E-04 0.53 26.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.049 sec * total energy : -153.7859163 Eh change -0.7067467E-04 Eh gradient norm : 0.0025487 Eh/α predicted -0.4640776E-04 ( -34.34%) displ. norm : 0.2228880 α lambda -0.9870743E-04 maximum displ.: 0.1290697 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.8901715 -0.155890E+03 0.288E-02 0.52 0.0 T 2 -155.8901709 0.586764E-06 0.245E-02 0.52 1.0 T 3 -155.8901716 -0.700271E-06 0.188E-02 0.52 1.0 T 4 -155.8901724 -0.809880E-06 0.596E-03 0.52 1.7 T 5 -155.8901728 -0.350371E-06 0.201E-03 0.52 5.0 T 6 -155.8901728 -0.314837E-07 0.521E-04 0.52 19.1 T 7 -155.8901728 -0.811269E-09 0.562E-04 0.52 17.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.065 sec * total energy : -153.7859965 Eh change -0.8019939E-04 Eh gradient norm : 0.0029034 Eh/α predicted -0.5180587E-04 ( -35.40%) displ. norm : 0.2731595 α lambda -0.1126255E-03 maximum displ.: 0.1597935 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.8897727 -0.155890E+03 0.363E-02 0.53 0.0 T 2 -155.8897707 0.199276E-05 0.348E-02 0.52 1.0 T 3 -155.8897738 -0.304153E-05 0.215E-02 0.53 1.0 T 4 -155.8897744 -0.636261E-06 0.919E-03 0.53 1.1 T 5 -155.8897751 -0.668341E-06 0.180E-03 0.52 5.5 T 6 -155.8897752 -0.624713E-07 0.750E-04 0.52 13.3 T 7 -155.8897752 -0.426326E-10 0.802E-04 0.52 12.4 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.058 sec * total energy : -153.7860885 Eh change -0.9199580E-04 Eh gradient norm : 0.0029719 Eh/α predicted -0.6052056E-04 ( -34.21%) displ. norm : 0.3150140 α lambda -0.1141938E-03 maximum displ.: 0.1859691 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.8901626 -0.155890E+03 0.429E-02 0.53 0.0 T 2 -155.8901598 0.280335E-05 0.425E-02 0.52 1.0 T 3 -155.8901644 -0.459783E-05 0.242E-02 0.53 1.0 T 4 -155.8901650 -0.531863E-06 0.105E-02 0.53 1.0 T 5 -155.8901658 -0.856954E-06 0.165E-03 0.53 6.0 T 6 -155.8901659 -0.719705E-07 0.857E-04 0.53 11.6 T 7 -155.8901659 -0.566595E-08 0.872E-04 0.53 11.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.054 sec * total energy : -153.7861807 Eh change -0.9221964E-04 Eh gradient norm : 0.0026003 Eh/α predicted -0.6276480E-04 ( -31.94%) displ. norm : 0.3287983 α lambda -0.1022857E-03 maximum displ.: 0.1960658 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.8906997 -0.155891E+03 0.444E-02 0.53 0.0 T 2 -155.8906968 0.291397E-05 0.433E-02 0.53 1.0 T 3 -155.8907015 -0.472100E-05 0.257E-02 0.53 1.0 T 4 -155.8907022 -0.748104E-06 0.116E-02 0.53 1.0 T 5 -155.8907032 -0.938316E-06 0.178E-03 0.53 5.6 T 6 -155.8907032 -0.713719E-07 0.921E-04 0.53 10.8 T 7 -155.8907033 -0.123905E-07 0.870E-04 0.53 11.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.061 sec * total energy : -153.7862643 Eh change -0.8355190E-04 Eh gradient norm : 0.0023009 Eh/α predicted -0.5667324E-04 ( -32.17%) displ. norm : 0.3514108 α lambda -0.9897201E-04 maximum displ.: 0.2098474 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.8914225 -0.155891E+03 0.460E-02 0.53 0.0 T 2 -155.8914197 0.282240E-05 0.438E-02 0.53 1.0 T 3 -155.8914242 -0.456573E-05 0.275E-02 0.53 1.0 T 4 -155.8914253 -0.106988E-05 0.127E-02 0.53 1.0 T 5 -155.8914263 -0.101015E-05 0.223E-03 0.53 4.5 T 6 -155.8914264 -0.857163E-07 0.927E-04 0.53 10.7 T 7 -155.8914264 -0.961421E-08 0.913E-04 0.53 10.9 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -153.7863460 Eh change -0.8171630E-04 Eh gradient norm : 0.0022837 Eh/α predicted -0.5560075E-04 ( -31.96%) displ. norm : 0.3825223 α lambda -0.1019638E-03 maximum displ.: 0.2273738 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.8919746 -0.155892E+03 0.478E-02 0.53 0.0 T 2 -155.8919715 0.306329E-05 0.447E-02 0.53 1.0 T 3 -155.8919762 -0.469747E-05 0.299E-02 0.53 1.0 T 4 -155.8919778 -0.163843E-05 0.143E-02 0.53 1.0 T 5 -155.8919790 -0.117744E-05 0.269E-03 0.53 3.7 T 6 -155.8919791 -0.109661E-06 0.972E-04 0.53 10.2 T 7 -155.8919791 -0.803979E-08 0.950E-04 0.53 10.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.059 sec * total energy : -153.7864307 Eh change -0.8477079E-04 Eh gradient norm : 0.0024527 Eh/α predicted -0.5844664E-04 ( -31.05%) displ. norm : 0.4088815 α lambda -0.1063258E-03 maximum displ.: 0.2407089 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.8923377 -0.155892E+03 0.489E-02 0.54 0.0 T 2 -155.8923340 0.371159E-05 0.466E-02 0.53 1.0 T 3 -155.8923396 -0.560460E-05 0.311E-02 0.53 1.0 T 4 -155.8923415 -0.191558E-05 0.152E-02 0.53 1.0 T 5 -155.8923428 -0.130135E-05 0.288E-03 0.53 3.5 T 6 -155.8923429 -0.122381E-06 0.103E-03 0.53 9.7 T 7 -155.8923429 -0.100128E-07 0.933E-04 0.53 10.7 T 8 -155.8923429 -0.308961E-08 0.341E-04 0.53 29.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.059 sec * total energy : -153.7865196 Eh change -0.8888025E-04 Eh gradient norm : 0.0025424 Eh/α predicted -0.6205403E-04 ( -30.18%) displ. norm : 0.4272833 α lambda -0.1081348E-03 maximum displ.: 0.2481440 α in ANC's #1, #3, #7, ... * RMSD in coord.: 0.4628509 α energy gain -0.2126703E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9153585455478335E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010065 0.010119 0.010324 0.010423 0.010568 0.010672 0.010839 0.010897 0.011080 0.011374 0.011581 Highest eigenvalues 2.158248 2.175813 2.177861 2.231090 2.233852 2.237988 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.8923596 -0.155892E+03 0.494E-02 0.54 0.0 T 2 -155.8923550 0.458901E-05 0.493E-02 0.53 1.0 T 3 -155.8923624 -0.736393E-05 0.310E-02 0.53 1.0 T 4 -155.8923641 -0.173801E-05 0.149E-02 0.54 1.0 T 5 -155.8923655 -0.138448E-05 0.303E-03 0.53 3.3 T 6 -155.8923656 -0.131178E-06 0.109E-03 0.53 9.1 T 7 -155.8923657 -0.161995E-07 0.909E-04 0.53 11.0 T 8 -155.8923657 -0.185608E-08 0.427E-04 0.53 23.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.064 sec * total energy : -153.7866071 Eh change -0.8745896E-04 Eh gradient norm : 0.0023500 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0407367 α lambda -0.3037365E-04 maximum displ.: 0.0164900 α in ANC's #9, #3, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.8921304 -0.155892E+03 0.877E-03 0.53 0.0 T 2 -155.8921305 -0.101981E-06 0.652E-03 0.53 1.5 T 3 -155.8921304 0.929746E-07 0.754E-03 0.53 1.3 T 4 -155.8921306 -0.188589E-06 0.136E-03 0.53 7.3 T 5 -155.8921306 -0.688567E-07 0.121E-03 0.53 8.2 T 6 -155.8921307 -0.880570E-08 0.253E-04 0.53 39.4 T 7 -155.8921307 0.397279E-09 0.172E-04 0.53 57.7 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.063 sec * total energy : -153.7866334 Eh change -0.2628417E-04 Eh gradient norm : 0.0011989 Eh/α predicted -0.1527621E-04 ( -41.88%) displ. norm : 0.2372763 α lambda -0.8240626E-04 maximum displ.: 0.0992720 α in ANC's #9, #3, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.8911370 -0.155891E+03 0.484E-02 0.53 0.0 T 2 -155.8911379 -0.920079E-06 0.382E-02 0.53 1.0 T 3 -155.8911371 0.864566E-06 0.382E-02 0.53 1.0 T 4 -155.8911410 -0.388686E-05 0.696E-03 0.53 1.4 T 5 -155.8911424 -0.140332E-05 0.509E-03 0.53 2.0 T 6 -155.8911425 -0.116616E-06 0.111E-03 0.53 9.0 T 7 -155.8911425 0.300818E-08 0.888E-04 0.53 11.2 T 8 -155.8911425 -0.901539E-08 0.353E-04 0.53 28.2 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.066 sec * total energy : -153.7866856 Eh change -0.5224597E-04 Eh gradient norm : 0.0037470 Eh/α predicted -0.4223511E-04 ( -19.16%) displ. norm : 0.0394537 α lambda -0.2516457E-04 maximum displ.: 0.0186201 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.8915764 -0.155892E+03 0.735E-03 0.53 0.0 T 2 -155.8915763 0.164813E-06 0.886E-03 0.53 1.1 T 3 -155.8915766 -0.312342E-06 0.379E-03 0.53 2.6 T 4 -155.8915766 0.137444E-07 0.139E-03 0.53 7.2 T 5 -155.8915766 -0.429415E-07 0.669E-04 0.53 14.9 T 6 -155.8915766 -0.203650E-08 0.175E-04 0.53 56.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -153.7867061 Eh change -0.2047954E-04 Eh gradient norm : 0.0026364 Eh/α predicted -0.1260558E-04 ( -38.45%) displ. norm : 0.1273989 α lambda -0.6004767E-04 maximum displ.: 0.0625244 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.8925941 -0.155893E+03 0.191E-02 0.53 0.0 T 2 -155.8925948 -0.664346E-06 0.118E-02 0.53 1.0 T 3 -155.8925933 0.148163E-05 0.135E-02 0.53 1.0 T 4 -155.8925951 -0.174655E-05 0.417E-03 0.53 2.4 T 5 -155.8925953 -0.268303E-06 0.111E-03 0.53 8.9 T 6 -155.8925954 -0.377649E-07 0.604E-04 0.53 16.5 T 7 -155.8925954 0.316135E-09 0.368E-04 0.53 27.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.052 sec * total energy : -153.7867465 Eh change -0.4045810E-04 Eh gradient norm : 0.0012873 Eh/α predicted -0.3051398E-04 ( -24.58%) displ. norm : 0.2200704 α lambda -0.3121542E-04 maximum displ.: 0.1102689 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.8925413 -0.155893E+03 0.320E-02 0.54 0.0 T 2 -155.8925423 -0.108744E-05 0.203E-02 0.53 1.0 T 3 -155.8925387 0.363278E-05 0.271E-02 0.53 1.0 T 4 -155.8925427 -0.397768E-05 0.420E-03 0.53 2.4 T 5 -155.8925434 -0.661457E-06 0.217E-03 0.53 4.6 T 6 -155.8925434 -0.190376E-07 0.907E-04 0.53 11.0 T 7 -155.8925434 -0.851495E-08 0.437E-04 0.53 22.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.060 sec * total energy : -153.7867804 Eh change -0.3388989E-04 Eh gradient norm : 0.0026602 Eh/α predicted -0.1595418E-04 ( -52.92%) displ. norm : 0.1434561 α lambda -0.2947669E-04 maximum displ.: 0.0755968 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.8922369 -0.155892E+03 0.195E-02 0.54 0.0 T 2 -155.8922370 -0.195145E-06 0.136E-02 0.53 1.0 T 3 -155.8922360 0.105542E-05 0.173E-02 0.54 1.0 T 4 -155.8922373 -0.135036E-05 0.323E-03 0.53 3.1 T 5 -155.8922376 -0.220726E-06 0.156E-03 0.53 6.4 T 6 -155.8922376 -0.114216E-07 0.443E-04 0.53 22.5 T 7 -155.8922376 -0.288230E-08 0.351E-04 0.53 28.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.048 sec * total energy : -153.7868062 Eh change -0.2571672E-04 Eh gradient norm : 0.0019861 Eh/α predicted -0.1504661E-04 ( -41.49%) displ. norm : 0.3179061 α lambda -0.4168386E-04 maximum displ.: 0.1755845 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.8915807 -0.155892E+03 0.390E-02 0.54 0.0 T 2 -155.8915807 -0.687476E-07 0.298E-02 0.53 1.0 T 3 -155.8915791 0.165123E-05 0.316E-02 0.54 1.0 T 4 -155.8915827 -0.364809E-05 0.829E-03 0.54 1.2 T 5 -155.8915835 -0.794605E-06 0.292E-03 0.54 3.4 T 6 -155.8915836 -0.667115E-07 0.869E-04 0.54 11.4 T 7 -155.8915836 -0.874942E-08 0.750E-04 0.54 13.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -153.7868502 Eh change -0.4403970E-04 Eh gradient norm : 0.0010473 Eh/α predicted -0.2177889E-04 ( -50.55%) displ. norm : 0.2031229 α lambda -0.2164315E-04 maximum displ.: 0.1226554 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.8917370 -0.155892E+03 0.205E-02 0.54 0.0 T 2 -155.8917366 0.466248E-06 0.191E-02 0.54 1.0 T 3 -155.8917373 -0.749503E-06 0.137E-02 0.54 1.0 T 4 -155.8917377 -0.373438E-06 0.563E-03 0.54 1.8 T 5 -155.8917379 -0.215617E-06 0.130E-03 0.54 7.6 T 6 -155.8917379 -0.223761E-07 0.448E-04 0.54 22.2 T 7 -155.8917379 -0.189715E-08 0.393E-04 0.54 25.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.055 sec * total energy : -153.7868783 Eh change -0.2814491E-04 Eh gradient norm : 0.0012296 Eh/α predicted -0.1102037E-04 ( -60.84%) displ. norm : 0.1922435 α lambda -0.2778451E-04 maximum displ.: 0.1212477 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.8922513 -0.155892E+03 0.182E-02 0.54 0.0 T 2 -155.8922503 0.100913E-05 0.215E-02 0.54 1.0 T 3 -155.8922521 -0.174971E-05 0.999E-03 0.54 1.0 T 4 -155.8922520 0.273506E-07 0.597E-03 0.54 1.7 T 5 -155.8922523 -0.228982E-06 0.123E-03 0.54 8.1 T 6 -155.8922523 -0.239131E-07 0.438E-04 0.54 22.7 T 7 -155.8922523 -0.106922E-08 0.395E-04 0.54 25.2 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.055 sec * total energy : -153.7869149 Eh change -0.3660036E-04 Eh gradient norm : 0.0010663 Eh/α predicted -0.1412240E-04 ( -61.41%) displ. norm : 0.2683541 α lambda -0.3757811E-04 maximum displ.: 0.1697462 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.8921943 -0.155892E+03 0.264E-02 0.55 0.0 T 2 -155.8921922 0.208832E-05 0.306E-02 0.55 1.0 T 3 -155.8921958 -0.358328E-05 0.149E-02 0.55 1.0 T 4 -155.8921957 0.693959E-07 0.836E-03 0.55 1.2 T 5 -155.8921963 -0.528125E-06 0.193E-03 0.55 5.1 T 6 -155.8921963 -0.559149E-07 0.634E-04 0.55 15.7 T 7 -155.8921963 -0.245797E-08 0.586E-04 0.55 17.0 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.054 sec * total energy : -153.7869614 Eh change -0.4648763E-04 Eh gradient norm : 0.0008371 Eh/α predicted -0.1939166E-04 ( -58.29%) displ. norm : 0.2945288 α lambda -0.3379132E-04 maximum displ.: 0.1882988 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.8921142 -0.155892E+03 0.292E-02 0.55 0.0 T 2 -155.8921116 0.259995E-05 0.331E-02 0.55 1.0 T 3 -155.8921158 -0.416717E-05 0.169E-02 0.55 1.0 T 4 -155.8921158 0.354541E-08 0.912E-03 0.55 1.1 T 5 -155.8921164 -0.634996E-06 0.211E-03 0.55 4.7 T 6 -155.8921165 -0.647948E-07 0.653E-04 0.55 15.2 T 7 -155.8921165 -0.282984E-08 0.639E-04 0.55 15.6 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.058 sec * total energy : -153.7870022 Eh change -0.4080594E-04 Eh gradient norm : 0.0008203 Eh/α predicted -0.1754832E-04 ( -57.00%) displ. norm : 0.2544830 α lambda -0.2488364E-04 maximum displ.: 0.1650021 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.8921785 -0.155892E+03 0.254E-02 0.56 0.0 T 2 -155.8921771 0.142389E-05 0.259E-02 0.56 1.0 T 3 -155.8921792 -0.207039E-05 0.163E-02 0.56 1.0 T 4 -155.8921795 -0.376237E-06 0.699E-03 0.56 1.4 T 5 -155.8921799 -0.389464E-06 0.171E-03 0.56 5.8 T 6 -155.8921800 -0.347777E-07 0.534E-04 0.56 18.6 T 7 -155.8921800 -0.208917E-08 0.554E-04 0.56 18.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.066 sec * total energy : -153.7870335 Eh change -0.3123911E-04 Eh gradient norm : 0.0007223 Eh/α predicted -0.1280083E-04 ( -59.02%) displ. norm : 0.2232377 α lambda -0.2121583E-04 maximum displ.: 0.1463854 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.8920844 -0.155892E+03 0.237E-02 0.56 0.0 T 2 -155.8920838 0.641944E-06 0.209E-02 0.56 1.0 T 3 -155.8920843 -0.516902E-06 0.171E-02 0.56 1.0 T 4 -155.8920851 -0.845585E-06 0.558E-03 0.56 1.8 T 5 -155.8920853 -0.227523E-06 0.136E-03 0.56 7.3 T 6 -155.8920854 -0.170447E-07 0.462E-04 0.56 21.6 T 7 -155.8920854 -0.178315E-08 0.459E-04 0.56 21.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.066 sec * total energy : -153.7870618 Eh change -0.2829159E-04 Eh gradient norm : 0.0006301 Eh/α predicted -0.1084668E-04 ( -61.66%) displ. norm : 0.2263807 α lambda -0.2238179E-04 maximum displ.: 0.1493047 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.8921669 -0.155892E+03 0.250E-02 0.56 0.0 T 2 -155.8921666 0.272625E-06 0.195E-02 0.56 1.0 T 3 -155.8921660 0.600127E-06 0.201E-02 0.56 1.0 T 4 -155.8921676 -0.160258E-05 0.437E-03 0.56 2.3 T 5 -155.8921678 -0.158057E-06 0.133E-03 0.56 7.5 T 6 -155.8921678 -0.953358E-08 0.475E-04 0.56 21.0 T 7 -155.8921678 -0.177533E-08 0.410E-04 0.56 24.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.047 sec * total energy : -153.7870917 Eh change -0.2991829E-04 Eh gradient norm : 0.0005409 Eh/α predicted -0.1144704E-04 ( -61.74%) displ. norm : 0.2641953 α lambda -0.2566925E-04 maximum displ.: 0.1746175 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.8920566 -0.155892E+03 0.297E-02 0.56 0.0 T 2 -155.8920567 -0.239428E-07 0.215E-02 0.56 1.0 T 3 -155.8920549 0.171258E-05 0.250E-02 0.56 1.0 T 4 -155.8920576 -0.267640E-05 0.434E-03 0.56 2.3 T 5 -155.8920578 -0.183626E-06 0.167E-03 0.56 6.0 T 6 -155.8920578 -0.140554E-07 0.553E-04 0.56 18.0 T 7 -155.8920578 -0.271379E-08 0.392E-04 0.56 25.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -153.7871262 Eh change -0.3447774E-04 Eh gradient norm : 0.0006402 Eh/α predicted -0.1323380E-04 ( -61.62%) displ. norm : 0.2991313 α lambda -0.2799072E-04 maximum displ.: 0.1994765 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.8919943 -0.155892E+03 0.321E-02 0.56 0.0 T 2 -155.8919944 -0.650800E-07 0.234E-02 0.55 1.0 T 3 -155.8919926 0.183287E-05 0.272E-02 0.55 1.0 T 4 -155.8919956 -0.300652E-05 0.418E-03 0.55 2.4 T 5 -155.8919958 -0.188354E-06 0.185E-03 0.55 5.4 T 6 -155.8919958 -0.167429E-07 0.605E-04 0.55 16.4 T 7 -155.8919958 -0.493034E-08 0.272E-04 0.55 36.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.057 sec * total energy : -153.7871644 Eh change -0.3824945E-04 Eh gradient norm : 0.0006876 Eh/α predicted -0.1455496E-04 ( -61.95%) displ. norm : 0.3273982 α lambda -0.3084564E-04 maximum displ.: 0.2206244 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.8921189 -0.155892E+03 0.336E-02 0.55 0.0 T 2 -155.8921190 -0.169263E-06 0.244E-02 0.55 1.0 T 3 -155.8921171 0.192321E-05 0.285E-02 0.55 1.0 T 4 -155.8921202 -0.313672E-05 0.416E-03 0.55 2.4 T 5 -155.8921205 -0.212046E-06 0.201E-03 0.55 4.9 T 6 -155.8921205 -0.187389E-07 0.658E-04 0.55 15.1 T 7 -155.8921205 -0.741645E-08 0.287E-04 0.55 34.7 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.046 sec * total energy : -153.7872068 Eh change -0.4241247E-04 Eh gradient norm : 0.0006992 Eh/α predicted -0.1616039E-04 ( -61.90%) displ. norm : 0.3412904 α lambda -0.3262663E-04 maximum displ.: 0.2322335 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.8920893 -0.155892E+03 0.336E-02 0.55 0.0 T 2 -155.8920893 -0.222142E-07 0.254E-02 0.55 1.0 T 3 -155.8920880 0.128396E-05 0.277E-02 0.55 1.0 T 4 -155.8920908 -0.272710E-05 0.428E-03 0.55 2.3 T 5 -155.8920910 -0.199119E-06 0.193E-03 0.55 5.2 T 6 -155.8920910 -0.180501E-07 0.699E-04 0.55 14.2 T 7 -155.8920910 -0.800244E-08 0.406E-04 0.55 24.5 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.049 sec * total energy : -153.7872521 Eh change -0.4524652E-04 Eh gradient norm : 0.0006504 Eh/α predicted -0.1715995E-04 ( -62.07%) displ. norm : 0.3621127 α lambda -0.3564924E-04 maximum displ.: 0.2490564 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.8923206 -0.155892E+03 0.341E-02 0.55 0.0 T 2 -155.8923208 -0.220219E-06 0.252E-02 0.55 1.0 T 3 -155.8923192 0.158745E-05 0.289E-02 0.55 1.0 T 4 -155.8923221 -0.285592E-05 0.455E-03 0.55 2.2 T 5 -155.8923223 -0.242384E-06 0.187E-03 0.55 5.3 T 6 -155.8923223 -0.146037E-07 0.855E-04 0.55 11.6 T 7 -155.8923223 -0.119718E-07 0.606E-04 0.55 16.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.046 sec * total energy : -153.7873019 Eh change -0.4979449E-04 Eh gradient norm : 0.0006150 Eh/α predicted -0.1886533E-04 ( -62.11%) displ. norm : 0.3927656 α lambda -0.3837753E-04 maximum displ.: 0.2720233 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.8921152 -0.155892E+03 0.358E-02 0.55 0.0 T 2 -155.8921154 -0.217210E-06 0.271E-02 0.55 1.0 T 3 -155.8921141 0.137288E-05 0.298E-02 0.55 1.0 T 4 -155.8921170 -0.292852E-05 0.539E-03 0.55 1.8 T 5 -155.8921173 -0.316033E-06 0.210E-03 0.55 4.7 T 6 -155.8921173 -0.218078E-07 0.984E-04 0.55 10.1 T 7 -155.8921173 -0.116428E-07 0.707E-04 0.55 14.1 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.058 sec * total energy : -153.7873549 Eh change -0.5303287E-04 Eh gradient norm : 0.0005790 Eh/α predicted -0.2050705E-04 ( -61.33%) displ. norm : 0.4026710 α lambda -0.3845634E-04 maximum displ.: 0.2810638 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.8921814 -0.155892E+03 0.352E-02 0.55 0.0 T 2 -155.8921818 -0.406029E-06 0.263E-02 0.55 1.0 T 3 -155.8921803 0.149446E-05 0.297E-02 0.55 1.0 T 4 -155.8921832 -0.285643E-05 0.573E-03 0.55 1.7 T 5 -155.8921836 -0.427626E-06 0.215E-03 0.55 4.6 T 6 -155.8921836 -0.235499E-07 0.100E-03 0.55 9.9 T 7 -155.8921836 -0.137908E-07 0.760E-04 0.55 13.1 T 8 -155.8921836 -0.251902E-08 0.210E-04 0.55 47.4 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.058 sec * total energy : -153.7874083 Eh change -0.5342936E-04 Eh gradient norm : 0.0005823 Eh/α predicted -0.2061539E-04 ( -61.42%) displ. norm : 0.4172274 α lambda -0.3924308E-04 maximum displ.: 0.2926954 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.5064811 α energy gain -0.8887038E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9320270358121583E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010074 0.010136 0.010321 0.010448 0.010487 0.010735 0.010859 0.010906 0.011055 0.011377 0.011524 Highest eigenvalues 2.153658 2.174754 2.178560 2.228566 2.233984 2.237671 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.8920500 -0.155892E+03 0.355E-02 0.55 0.0 T 2 -155.8920504 -0.465636E-06 0.265E-02 0.55 1.0 T 3 -155.8920491 0.136110E-05 0.291E-02 0.55 1.0 T 4 -155.8920519 -0.279587E-05 0.657E-03 0.55 1.5 T 5 -155.8920524 -0.480506E-06 0.226E-03 0.55 4.4 T 6 -155.8920524 -0.304885E-07 0.104E-03 0.55 9.6 T 7 -155.8920524 -0.127905E-07 0.817E-04 0.55 12.2 T 8 -155.8920524 -0.303061E-08 0.226E-04 0.55 44.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.051 sec * total energy : -153.7874625 Eh change -0.5421404E-04 Eh gradient norm : 0.0006872 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0396707 α lambda -0.8899459E-05 maximum displ.: 0.0255020 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.8927344 -0.155893E+03 0.633E-03 0.55 0.0 T 2 -155.8927344 0.216477E-07 0.560E-03 0.55 1.8 T 3 -155.8927344 -0.392942E-07 0.421E-03 0.55 2.4 T 4 -155.8927345 -0.267871E-07 0.143E-03 0.55 7.0 T 5 -155.8927345 -0.177823E-07 0.404E-04 0.55 24.6 T 6 -155.8927345 -0.155407E-08 0.106E-04 0.55 93.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.056 sec * total energy : -153.7874742 Eh change -0.1167279E-04 Eh gradient norm : 0.0003874 Eh/α predicted -0.4458700E-05 ( -61.80%) displ. norm : 0.1439794 α lambda -0.2576257E-04 maximum displ.: 0.0813234 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -155.8934418 -0.155893E+03 0.227E-02 0.54 0.0 T 2 -155.8934418 0.865146E-07 0.175E-02 0.54 1.0 T 3 -155.8934417 0.106035E-06 0.170E-02 0.54 1.0 T 4 -155.8934423 -0.611831E-06 0.414E-03 0.54 2.4 T 5 -155.8934425 -0.225180E-06 0.140E-03 0.54 7.1 T 6 -155.8934425 -0.132370E-07 0.422E-04 0.54 23.6 T 7 -155.8934425 -0.792994E-09 0.314E-04 0.54 31.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.052 sec * total energy : -153.7875040 Eh change -0.2977051E-04 Eh gradient norm : 0.0008642 Eh/α predicted -0.1300286E-04 ( -56.32%) displ. norm : 0.1829593 α lambda -0.2264142E-04 maximum displ.: 0.1060708 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -155.8927729 -0.155893E+03 0.275E-02 0.54 0.0 T 2 -155.8927729 -0.445037E-07 0.194E-02 0.54 1.0 T 3 -155.8927717 0.120535E-05 0.229E-02 0.54 1.0 T 4 -155.8927735 -0.175919E-05 0.431E-03 0.54 2.3 T 5 -155.8927737 -0.264624E-06 0.136E-03 0.54 7.3 T 6 -155.8927737 -0.129616E-07 0.549E-04 0.54 18.1 T 7 -155.8927737 -0.242318E-08 0.451E-04 0.54 22.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.066 sec * total energy : -153.7875292 Eh change -0.2521705E-04 Eh gradient norm : 0.0009369 Eh/α predicted -0.1158767E-04 ( -54.05%) displ. norm : 0.1695213 α lambda -0.1754938E-04 maximum displ.: 0.1012904 α in ANC's #1, #7, #9, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -155.8926750 -0.155893E+03 0.251E-02 0.54 0.0 T 2 -155.8926751 -0.374692E-07 0.171E-02 0.54 1.0 T 3 -155.8926737 0.137659E-05 0.203E-02 0.54 1.0 T 4 -155.8926756 -0.188537E-05 0.314E-03 0.54 3.2 T 5 -155.8926757 -0.137115E-06 0.115E-03 0.54 8.7 T 6 -155.8926757 -0.697830E-08 0.495E-04 0.54 20.1 T 7 -155.8926757 -0.122489E-08 0.426E-04 0.54 23.3 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.059 sec * total energy : -153.7875497 Eh change -0.2049449E-04 Eh gradient norm : 0.0008271 Eh/α predicted -0.8890557E-05 ( -56.62%) displ. norm : 0.1860987 α lambda -0.2020969E-04 maximum displ.: 0.1130703 α in ANC's #1, #7, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -155.8925319 -0.155893E+03 0.275E-02 0.54 0.0 T 2 -155.8925319 -0.143027E-08 0.193E-02 0.54 1.0 T 3 -155.8925308 0.109657E-05 0.225E-02 0.54 1.0 T 4 -155.8925324 -0.154309E-05 0.490E-03 0.54 2.0 T 5 -155.8925326 -0.197205E-06 0.116E-03 0.54 8.5 T 6 -155.8925326 -0.117135E-07 0.461E-04 0.54 21.6 T 7 -155.8925326 -0.270262E-09 0.466E-04 0.54 21.4 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.054 sec * total energy : -153.7875735 Eh change -0.2384987E-04 Eh gradient norm : 0.0005843 Eh/α predicted -0.1026127E-04 ( -56.98%) displ. norm : 0.2062900 α lambda -0.2209719E-04 maximum displ.: 0.1278766 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -155.8920418 -0.155892E+03 0.293E-02 0.54 0.0 T 2 -155.8920418 0.448952E-07 0.199E-02 0.54 1.0 T 3 -155.8920398 0.191298E-05 0.243E-02 0.54 1.0 T 4 -155.8920424 -0.254849E-05 0.441E-03 0.54 2.3 T 5 -155.8920426 -0.162866E-06 0.144E-03 0.54 6.9 T 6 -155.8920426 -0.115060E-07 0.551E-04 0.54 18.1 T 7 -155.8920426 0.182155E-08 0.617E-04 0.54 16.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.050 sec * total energy : -153.7876003 Eh change -0.2674747E-04 Eh gradient norm : 0.0006575 Eh/α predicted -0.1125913E-04 ( -57.91%) displ. norm : 0.2068789 α lambda -0.1951949E-04 maximum displ.: 0.1324738 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -155.8921733 -0.155892E+03 0.276E-02 0.54 0.0 T 2 -155.8921734 -0.736991E-07 0.178E-02 0.54 1.0 T 3 -155.8921709 0.244459E-05 0.236E-02 0.54 1.0 T 4 -155.8921738 -0.284032E-05 0.321E-03 0.54 3.1 T 5 -155.8921739 -0.127530E-06 0.116E-03 0.54 8.6 T 6 -155.8921739 -0.629288E-08 0.539E-04 0.54 18.5 T 7 -155.8921739 -0.121514E-08 0.463E-04 0.54 21.5 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.066 sec * total energy : -153.7876246 Eh change -0.2426490E-04 Eh gradient norm : 0.0007100 Eh/α predicted -0.9946156E-05 ( -59.01%) displ. norm : 0.1865895 α lambda -0.1697399E-04 maximum displ.: 0.1236164 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -155.8923540 -0.155892E+03 0.227E-02 0.54 0.0 T 2 -155.8923541 -0.650902E-07 0.147E-02 0.54 1.0 T 3 -155.8923524 0.168620E-05 0.196E-02 0.54 1.0 T 4 -155.8923544 -0.198269E-05 0.252E-03 0.54 3.9 T 5 -155.8923545 -0.782893E-07 0.939E-04 0.54 10.6 T 6 -155.8923545 -0.321592E-08 0.526E-04 0.54 18.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.054 sec * total energy : -153.7876466 Eh change -0.2201004E-04 Eh gradient norm : 0.0006098 Eh/α predicted -0.8619123E-05 ( -60.84%) displ. norm : 0.1669788 α lambda -0.1693511E-04 maximum displ.: 0.1127347 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -155.8925614 -0.155893E+03 0.181E-02 0.54 0.0 T 2 -155.8925615 -0.699408E-07 0.119E-02 0.54 1.0 T 3 -155.8925605 0.104776E-05 0.159E-02 0.54 1.0 T 4 -155.8925617 -0.126778E-05 0.238E-03 0.54 4.2 T 5 -155.8925618 -0.576894E-07 0.107E-03 0.54 9.3 T 6 -155.8925618 -0.672168E-08 0.376E-04 0.54 26.4 T 7 -155.8925618 -0.890282E-09 0.356E-04 0.54 28.0 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.056 sec * total energy : -153.7876692 Eh change -0.2263888E-04 Eh gradient norm : 0.0005034 Eh/α predicted -0.8573130E-05 ( -62.13%) displ. norm : 0.1864710 α lambda -0.2042703E-04 maximum displ.: 0.1253186 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -155.8928020 -0.155893E+03 0.193E-02 0.54 0.0 T 2 -155.8928021 -0.782075E-07 0.132E-02 0.54 1.0 T 3 -155.8928012 0.886623E-06 0.163E-02 0.54 1.0 T 4 -155.8928024 -0.117967E-05 0.255E-03 0.54 3.9 T 5 -155.8928025 -0.878533E-07 0.117E-03 0.54 8.5 T 6 -155.8928025 -0.793361E-08 0.400E-04 0.54 24.9 T 7 -155.8928025 -0.107067E-08 0.372E-04 0.54 26.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.065 sec * total energy : -153.7876968 Eh change -0.2756585E-04 Eh gradient norm : 0.0005242 Eh/α predicted -0.1037342E-04 ( -62.37%) displ. norm : 0.2355925 α lambda -0.2534648E-04 maximum displ.: 0.1575140 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -155.8927633 -0.155893E+03 0.236E-02 0.54 0.0 T 2 -155.8927634 -0.453378E-07 0.167E-02 0.54 1.0 T 3 -155.8927623 0.109701E-05 0.195E-02 0.54 1.0 T 4 -155.8927639 -0.163818E-05 0.388E-03 0.54 2.6 T 5 -155.8927641 -0.183453E-06 0.137E-03 0.54 7.3 T 6 -155.8927641 -0.140427E-07 0.517E-04 0.54 19.2 T 7 -155.8927641 -0.161174E-08 0.484E-04 0.54 20.6 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.051 sec * total energy : -153.7877303 Eh change -0.3349937E-04 Eh gradient norm : 0.0006308 Eh/α predicted -0.1298666E-04 ( -61.23%) displ. norm : 0.2612776 α lambda -0.2573198E-04 maximum displ.: 0.1748881 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -155.8927344 -0.155893E+03 0.258E-02 0.53 0.0 T 2 -155.8927344 -0.195241E-07 0.183E-02 0.53 1.0 T 3 -155.8927332 0.123367E-05 0.210E-02 0.53 1.0 T 4 -155.8927351 -0.185867E-05 0.438E-03 0.53 2.3 T 5 -155.8927353 -0.232406E-06 0.140E-03 0.53 7.1 T 6 -155.8927353 -0.161372E-07 0.588E-04 0.53 16.9 T 7 -155.8927353 -0.192938E-08 0.503E-04 0.53 19.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -153.7877642 Eh change -0.3389898E-04 Eh gradient norm : 0.0006764 Eh/α predicted -0.1325758E-04 ( -60.89%) displ. norm : 0.2891990 α lambda -0.2713734E-04 maximum displ.: 0.1945430 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -155.8926273 -0.155893E+03 0.274E-02 0.53 0.0 T 2 -155.8926273 0.389747E-07 0.202E-02 0.53 1.0 T 3 -155.8926265 0.812247E-06 0.211E-02 0.53 1.0 T 4 -155.8926281 -0.160648E-05 0.565E-03 0.53 1.8 T 5 -155.8926284 -0.319124E-06 0.158E-03 0.53 6.3 T 6 -155.8926284 -0.242265E-07 0.648E-04 0.53 15.3 T 7 -155.8926284 -0.171264E-08 0.584E-04 0.53 17.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.049 sec * total energy : -153.7878012 Eh change -0.3700986E-04 Eh gradient norm : 0.0006591 Eh/α predicted -0.1407337E-04 ( -61.97%) displ. norm : 0.3375545 α lambda -0.3140973E-04 maximum displ.: 0.2285775 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -155.8923940 -0.155892E+03 0.311E-02 0.53 0.0 T 2 -155.8923938 0.125123E-06 0.232E-02 0.53 1.0 T 3 -155.8923930 0.839121E-06 0.235E-02 0.53 1.0 T 4 -155.8923949 -0.190552E-05 0.665E-03 0.53 1.5 T 5 -155.8923953 -0.412330E-06 0.183E-03 0.53 5.4 T 6 -155.8923953 -0.336244E-07 0.738E-04 0.53 13.5 T 7 -155.8923953 -0.210147E-08 0.658E-04 0.53 15.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -153.7878437 Eh change -0.4255480E-04 Eh gradient norm : 0.0006167 Eh/α predicted -0.1650125E-04 ( -61.22%) displ. norm : 0.3665614 α lambda -0.3334728E-04 maximum displ.: 0.2508378 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -155.8922691 -0.155892E+03 0.326E-02 0.52 0.0 T 2 -155.8922689 0.120293E-06 0.246E-02 0.52 1.0 T 3 -155.8922684 0.549312E-06 0.238E-02 0.52 1.0 T 4 -155.8922702 -0.176607E-05 0.727E-03 0.52 1.4 T 5 -155.8922706 -0.496033E-06 0.208E-03 0.52 4.8 T 6 -155.8922707 -0.423778E-07 0.785E-04 0.52 12.7 T 7 -155.8922707 -0.204705E-08 0.711E-04 0.52 14.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.051 sec * total energy : -153.7878890 Eh change -0.4525586E-04 Eh gradient norm : 0.0006457 Eh/α predicted -0.1767245E-04 ( -60.95%) displ. norm : 0.3906215 α lambda -0.3548099E-04 maximum displ.: 0.2701253 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -155.8921101 -0.155892E+03 0.339E-02 0.52 0.0 T 2 -155.8921098 0.216534E-06 0.259E-02 0.52 1.0 T 3 -155.8921094 0.394122E-06 0.243E-02 0.52 1.0 T 4 -155.8921112 -0.177205E-05 0.803E-03 0.52 1.2 T 5 -155.8921118 -0.569733E-06 0.213E-03 0.52 4.7 T 6 -155.8921118 -0.509875E-07 0.820E-04 0.52 12.1 T 7 -155.8921118 -0.272030E-08 0.737E-04 0.52 13.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.048 sec * total energy : -153.7879383 Eh change -0.4926231E-04 Eh gradient norm : 0.0007446 Eh/α predicted -0.1894475E-04 ( -61.54%) displ. norm : 0.4303717 α lambda -0.4059391E-04 maximum displ.: 0.3002169 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -155.8919605 -0.155892E+03 0.364E-02 0.52 0.0 T 2 -155.8919603 0.242693E-06 0.278E-02 0.52 1.0 T 3 -155.8919599 0.396994E-06 0.260E-02 0.52 1.0 T 4 -155.8919619 -0.206153E-05 0.820E-03 0.52 1.2 T 5 -155.8919626 -0.657457E-06 0.228E-03 0.52 4.4 T 6 -155.8919626 -0.590533E-07 0.890E-04 0.52 11.2 T 7 -155.8919626 -0.331380E-08 0.792E-04 0.52 12.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.055 sec * total energy : -153.7879936 Eh change -0.5534506E-04 Eh gradient norm : 0.0008615 Eh/α predicted -0.2196924E-04 ( -60.30%) displ. norm : 0.4543882 α lambda -0.4422763E-04 maximum displ.: 0.3191229 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -155.8920266 -0.155892E+03 0.375E-02 0.51 0.0 T 2 -155.8920262 0.393094E-06 0.292E-02 0.51 1.0 T 3 -155.8920260 0.167480E-06 0.266E-02 0.51 1.0 T 4 -155.8920281 -0.209413E-05 0.907E-03 0.51 1.1 T 5 -155.8920289 -0.755961E-06 0.238E-03 0.51 4.2 T 6 -155.8920289 -0.707550E-07 0.924E-04 0.51 10.8 T 7 -155.8920289 -0.445527E-08 0.815E-04 0.51 12.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.048 sec * total energy : -153.7880516 Eh change -0.5805019E-04 Eh gradient norm : 0.0009340 Eh/α predicted -0.2414428E-04 ( -58.41%) displ. norm : 0.4256048 α lambda -0.3965750E-04 maximum displ.: 0.3010840 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -155.8923171 -0.155892E+03 0.338E-02 0.51 0.0 T 2 -155.8923166 0.433343E-06 0.268E-02 0.51 1.0 T 3 -155.8923167 -0.961544E-07 0.238E-02 0.51 1.0 T 4 -155.8923184 -0.163933E-05 0.817E-03 0.51 1.2 T 5 -155.8923190 -0.664097E-06 0.220E-03 0.51 4.5 T 6 -155.8923191 -0.616455E-07 0.836E-04 0.51 11.9 T 7 -155.8923191 -0.385234E-08 0.742E-04 0.51 13.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.045 sec * total energy : -153.7881042 Eh change -0.5252100E-04 Eh gradient norm : 0.0009090 Eh/α predicted -0.2143001E-04 ( -59.20%) displ. norm : 0.4266471 α lambda -0.3988123E-04 maximum displ.: 0.3035167 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -155.8926587 -0.155893E+03 0.328E-02 0.51 0.0 T 2 -155.8926580 0.631356E-06 0.269E-02 0.51 1.0 T 3 -155.8926585 -0.466612E-06 0.230E-02 0.51 1.0 T 4 -155.8926600 -0.150573E-05 0.812E-03 0.51 1.2 T 5 -155.8926606 -0.621339E-06 0.222E-03 0.51 4.5 T 6 -155.8926607 -0.587137E-07 0.789E-04 0.51 12.6 T 7 -155.8926607 -0.349914E-08 0.736E-04 0.51 13.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.068 sec * total energy : -153.7881562 Eh change -0.5200941E-04 Eh gradient norm : 0.0008134 Eh/α predicted -0.2155824E-04 ( -58.55%) displ. norm : 0.4314314 α lambda -0.3897273E-04 maximum displ.: 0.3086220 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -155.8928056 -0.155893E+03 0.331E-02 0.51 0.0 T 2 -155.8928049 0.661660E-06 0.275E-02 0.51 1.0 T 3 -155.8928055 -0.554486E-06 0.235E-02 0.51 1.0 T 4 -155.8928070 -0.153813E-05 0.830E-03 0.51 1.2 T 5 -155.8928077 -0.680378E-06 0.237E-03 0.51 4.2 T 6 -155.8928078 -0.637102E-07 0.778E-04 0.51 12.8 T 7 -155.8928078 -0.361177E-08 0.758E-04 0.51 13.1 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.060 sec * total energy : -153.7882066 Eh change -0.5040181E-04 Eh gradient norm : 0.0007423 Eh/α predicted -0.2110303E-04 ( -58.13%) displ. norm : 0.4192490 α lambda -0.3550720E-04 maximum displ.: 0.3017082 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -155.8928965 -0.155893E+03 0.329E-02 0.51 0.0 T 2 -155.8928957 0.777419E-06 0.277E-02 0.50 1.0 T 3 -155.8928964 -0.637408E-06 0.235E-02 0.50 1.0 T 4 -155.8928980 -0.159675E-05 0.763E-03 0.50 1.3 T 5 -155.8928986 -0.606449E-06 0.232E-03 0.50 4.3 T 6 -155.8928986 -0.560938E-07 0.739E-04 0.50 13.5 T 7 -155.8928986 -0.283254E-08 0.735E-04 0.50 13.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -153.7882500 Eh change -0.4342891E-04 Eh gradient norm : 0.0006434 Eh/α predicted -0.1914160E-04 ( -55.92%) displ. norm : 0.3403859 α lambda -0.2601338E-04 maximum displ.: 0.2461884 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -155.8930799 -0.155893E+03 0.287E-02 0.50 0.0 T 2 -155.8930793 0.594465E-06 0.241E-02 0.50 1.0 T 3 -155.8930797 -0.342625E-06 0.209E-02 0.50 1.0 T 4 -155.8930810 -0.135987E-05 0.621E-03 0.50 1.6 T 5 -155.8930814 -0.395845E-06 0.194E-03 0.50 5.1 T 6 -155.8930815 -0.361646E-07 0.614E-04 0.50 16.2 T 7 -155.8930815 -0.259058E-08 0.577E-04 0.50 17.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.058 sec * total energy : -153.7882824 Eh change -0.3241167E-04 Eh gradient norm : 0.0006487 Eh/α predicted -0.1367798E-04 ( -57.80%) displ. norm : 0.3001260 α lambda -0.2231546E-04 maximum displ.: 0.2170028 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.6252008 α energy gain -0.8740951E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9622806174620160E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010112 0.010195 0.010373 0.010469 0.010594 0.010749 0.010866 0.010976 0.011069 0.011405 0.011509 Highest eigenvalues 2.151439 2.172774 2.177383 2.227578 2.233861 2.237614 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -155.8931368 -0.155893E+03 0.279E-02 0.50 0.0 T 2 -155.8931364 0.395591E-06 0.226E-02 0.50 1.0 T 3 -155.8931362 0.201577E-06 0.213E-02 0.50 1.0 T 4 -155.8931378 -0.158515E-05 0.509E-03 0.50 2.0 T 5 -155.8931381 -0.311245E-06 0.182E-03 0.50 5.5 T 6 -155.8931382 -0.262714E-07 0.601E-04 0.50 16.6 T 7 -155.8931382 -0.300952E-08 0.517E-04 0.50 19.2 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.065 sec * total energy : -153.7883108 Eh change -0.2833037E-04 Eh gradient norm : 0.0006234 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0340253 α lambda -0.4427035E-06 maximum displ.: 0.0140073 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -155.8931018 -0.155893E+03 0.658E-03 0.50 0.0 T 2 -155.8931018 -0.115936E-07 0.467E-03 0.50 2.1 T 3 -155.8931017 0.665975E-07 0.533E-03 0.50 1.9 T 4 -155.8931018 -0.103075E-06 0.841E-04 0.50 11.8 T 5 -155.8931019 -0.146049E-07 0.505E-04 0.50 19.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.061 sec * total energy : -153.7883195 Eh change -0.8746631E-05 Eh gradient norm : 0.0003659 Eh/α predicted -0.3432988E-05 ( -60.75%) displ. norm : 0.1596967 α lambda -0.2510021E-04 maximum displ.: 0.0637968 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -155.8929023 -0.155893E+03 0.272E-02 0.50 0.0 T 2 -155.8929027 -0.317795E-06 0.177E-02 0.50 1.0 T 3 -155.8929004 0.222537E-05 0.236E-02 0.50 1.0 T 4 -155.8929031 -0.266117E-05 0.269E-03 0.50 3.7 T 5 -155.8929033 -0.169513E-06 0.170E-03 0.50 5.8 T 6 -155.8929033 -0.139419E-07 0.596E-04 0.50 16.7 T 7 -155.8929033 -0.557719E-09 0.305E-04 0.50 32.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.051 sec * total energy : -153.7883474 Eh change -0.2786849E-04 Eh gradient norm : 0.0013864 Eh/α predicted -0.1270164E-04 ( -54.42%) displ. norm : 0.1909734 α lambda -0.1971894E-04 maximum displ.: 0.0812689 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -155.8928520 -0.155893E+03 0.307E-02 0.51 0.0 T 2 -155.8928522 -0.229371E-06 0.202E-02 0.51 1.0 T 3 -155.8928487 0.347812E-05 0.281E-02 0.51 1.0 T 4 -155.8928528 -0.413425E-05 0.290E-03 0.51 3.4 T 5 -155.8928530 -0.153454E-06 0.170E-03 0.51 5.9 T 6 -155.8928530 -0.893291E-08 0.695E-04 0.51 14.3 T 7 -155.8928530 -0.375087E-08 0.370E-04 0.51 26.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -153.7883683 Eh change -0.2097928E-04 Eh gradient norm : 0.0011195 Eh/α predicted -0.1011535E-04 ( -51.78%) displ. norm : 0.1488053 α lambda -0.1216425E-04 maximum displ.: 0.0690553 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -155.8930625 -0.155893E+03 0.215E-02 0.51 0.0 T 2 -155.8930625 0.792085E-08 0.152E-02 0.51 1.0 T 3 -155.8930614 0.112476E-05 0.188E-02 0.51 1.0 T 4 -155.8930630 -0.157123E-05 0.349E-03 0.51 2.9 T 5 -155.8930631 -0.106207E-06 0.111E-03 0.51 9.0 T 6 -155.8930631 -0.675593E-08 0.469E-04 0.51 21.2 T 7 -155.8930631 -0.359856E-08 0.382E-04 0.51 26.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.052 sec * total energy : -153.7883826 Eh change -0.1425226E-04 Eh gradient norm : 0.0006650 Eh/α predicted -0.6145335E-05 ( -56.88%) displ. norm : 0.1648250 α lambda -0.1406605E-04 maximum displ.: 0.0806971 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -155.8932823 -0.155893E+03 0.216E-02 0.51 0.0 T 2 -155.8932821 0.138993E-06 0.168E-02 0.51 1.0 T 3 -155.8932818 0.305902E-06 0.168E-02 0.51 1.0 T 4 -155.8932828 -0.977298E-06 0.458E-03 0.51 2.2 T 5 -155.8932830 -0.198848E-06 0.163E-03 0.51 6.1 T 6 -155.8932830 -0.182746E-07 0.405E-04 0.51 24.6 T 7 -155.8932830 -0.106238E-08 0.407E-04 0.51 24.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.051 sec * total energy : -153.7883993 Eh change -0.1666511E-04 Eh gradient norm : 0.0005269 Eh/α predicted -0.7125220E-05 ( -57.24%) displ. norm : 0.1989520 α lambda -0.1562881E-04 maximum displ.: 0.1004968 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -155.8933306 -0.155893E+03 0.238E-02 0.51 0.0 T 2 -155.8933302 0.339052E-06 0.197E-02 0.51 1.0 T 3 -155.8933303 -0.578388E-07 0.185E-02 0.51 1.0 T 4 -155.8933314 -0.111360E-05 0.574E-03 0.51 1.7 T 5 -155.8933318 -0.370372E-06 0.234E-03 0.51 4.2 T 6 -155.8933318 -0.358212E-07 0.428E-04 0.51 23.3 T 7 -155.8933318 -0.436927E-09 0.370E-04 0.51 26.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.059 sec * total energy : -153.7884160 Eh change -0.1677563E-04 Eh gradient norm : 0.0009393 Eh/α predicted -0.7955627E-05 ( -52.58%) displ. norm : 0.1722474 α lambda -0.1127668E-04 maximum displ.: 0.0896023 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -155.8932800 -0.155893E+03 0.189E-02 0.52 0.0 T 2 -155.8932798 0.232395E-06 0.168E-02 0.51 1.0 T 3 -155.8932804 -0.602535E-06 0.128E-02 0.52 1.0 T 4 -155.8932807 -0.327599E-06 0.508E-03 0.52 2.0 T 5 -155.8932810 -0.230494E-06 0.214E-03 0.52 4.6 T 6 -155.8932810 -0.346205E-07 0.411E-04 0.52 24.2 T 7 -155.8932810 -0.155765E-08 0.386E-04 0.52 25.8 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.050 sec * total energy : -153.7884266 Eh change -0.1056975E-04 Eh gradient norm : 0.0008839 Eh/α predicted -0.5713230E-05 ( -45.95%) displ. norm : 0.1219043 α lambda -0.7851781E-05 maximum displ.: 0.0656339 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -155.8932821 -0.155893E+03 0.121E-02 0.52 0.0 T 2 -155.8932817 0.411451E-06 0.134E-02 0.52 1.0 T 3 -155.8932824 -0.716329E-06 0.742E-03 0.52 1.3 T 4 -155.8932823 0.338371E-07 0.223E-03 0.52 4.5 T 5 -155.8932825 -0.185297E-06 0.963E-04 0.52 10.3 T 6 -155.8932825 -0.705074E-08 0.237E-04 0.52 42.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.062 sec * total energy : -153.7884345 Eh change -0.7938903E-05 Eh gradient norm : 0.0005599 Eh/α predicted -0.3952291E-05 ( -50.22%) displ. norm : 0.0981777 α lambda -0.6690677E-05 maximum displ.: 0.0535696 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -155.8932660 -0.155893E+03 0.924E-03 0.52 0.0 T 2 -155.8932659 0.133314E-06 0.938E-03 0.52 1.1 T 3 -155.8932661 -0.262335E-06 0.598E-03 0.52 1.7 T 4 -155.8932662 -0.540578E-08 0.181E-03 0.52 5.5 T 5 -155.8932662 -0.884271E-07 0.645E-04 0.52 15.4 T 6 -155.8932662 -0.419794E-08 0.226E-04 0.52 44.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.055 sec * total energy : -153.7884427 Eh change -0.8141025E-05 Eh gradient norm : 0.0003973 Eh/α predicted -0.3362042E-05 ( -58.70%) displ. norm : 0.1419088 α lambda -0.9919921E-05 maximum displ.: 0.0756918 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -155.8931223 -0.155893E+03 0.137E-02 0.52 0.0 T 2 -155.8931221 0.191137E-06 0.131E-02 0.52 1.0 T 3 -155.8931225 -0.380864E-06 0.918E-03 0.52 1.1 T 4 -155.8931225 -0.808554E-07 0.276E-03 0.52 3.6 T 5 -155.8931227 -0.141482E-06 0.909E-04 0.52 10.9 T 6 -155.8931227 -0.779849E-08 0.344E-04 0.52 29.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.049 sec * total energy : -153.7884539 Eh change -0.1116519E-04 Eh gradient norm : 0.0007270 Eh/α predicted -0.5007208E-05 ( -55.15%) displ. norm : 0.1349154 α lambda -0.7348619E-05 maximum displ.: 0.0729552 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -155.8930307 -0.155893E+03 0.127E-02 0.53 0.0 T 2 -155.8930307 0.736808E-07 0.109E-02 0.53 1.0 T 3 -155.8930308 -0.133251E-06 0.892E-03 0.53 1.1 T 4 -155.8930310 -0.173334E-06 0.281E-03 0.53 3.5 T 5 -155.8930311 -0.928667E-07 0.956E-04 0.53 10.4 T 6 -155.8930311 -0.702738E-08 0.329E-04 0.53 30.2 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.055 sec * total energy : -153.7884619 Eh change -0.8009835E-05 Eh gradient norm : 0.0007684 Eh/α predicted -0.3706070E-05 ( -53.73%) displ. norm : 0.1101804 α lambda -0.5237954E-05 maximum displ.: 0.0612188 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -155.8930844 -0.155893E+03 0.995E-03 0.53 0.0 T 2 -155.8930844 -0.111353E-08 0.762E-03 0.53 1.3 T 3 -155.8930843 0.638514E-07 0.751E-03 0.53 1.3 T 4 -155.8930845 -0.186187E-06 0.213E-03 0.53 4.7 T 5 -155.8930846 -0.587543E-07 0.785E-04 0.53 12.7 T 6 -155.8930846 -0.450643E-08 0.236E-04 0.53 42.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -153.7884679 Eh change -0.6009394E-05 Eh gradient norm : 0.0005168 Eh/α predicted -0.2637897E-05 ( -56.10%) displ. norm : 0.0974758 α lambda -0.4579973E-05 maximum displ.: 0.0560733 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -155.8931134 -0.155893E+03 0.970E-03 0.53 0.0 T 2 -155.8931135 -0.217399E-07 0.769E-03 0.53 1.3 T 3 -155.8931135 -0.770271E-08 0.695E-03 0.53 1.4 T 4 -155.8931136 -0.102172E-06 0.212E-03 0.53 4.7 T 5 -155.8931136 -0.614817E-07 0.838E-04 0.53 11.9 T 6 -155.8931136 -0.414104E-08 0.219E-04 0.53 45.5 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.052 sec * total energy : -153.7884732 Eh change -0.5312360E-05 Eh gradient norm : 0.0002645 Eh/α predicted -0.2301068E-05 ( -56.68%) displ. norm : 0.0815533 α lambda -0.3678644E-05 maximum displ.: 0.0484977 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -155.8931290 -0.155893E+03 0.908E-03 0.53 0.0 T 2 -155.8931290 -0.173128E-07 0.721E-03 0.53 1.4 T 3 -155.8931290 0.128242E-08 0.670E-03 0.53 1.5 T 4 -155.8931291 -0.865354E-07 0.180E-03 0.53 5.5 T 5 -155.8931291 -0.478280E-07 0.680E-04 0.53 14.6 T 6 -155.8931291 -0.258393E-08 0.185E-04 0.53 53.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.055 sec * total energy : -153.7884776 Eh change -0.4409970E-05 Eh gradient norm : 0.0003943 Eh/α predicted -0.1846941E-05 ( -58.12%) displ. norm : 0.0799916 α lambda -0.3568880E-05 maximum displ.: 0.0478773 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 81 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0232250 Eh -14.5739 kcal/mol total RMSD : 1.4372710 a0 0.7606 Å total power (kW/mol): -0.7528054 (step) -3.4152 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 17.855 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.444 sec ( 2.488%) ANC generation ... 0 min, 0.073 sec ( 0.409%) coordinate transformation ... 0 min, 0.007 sec ( 0.037%) single point calculation ... 0 min, 17.262 sec ( 96.679%) optimization log ... 0 min, 0.029 sec ( 0.163%) hessian update ... 0 min, 0.007 sec ( 0.040%) rational function ... 0 min, 0.017 sec ( 0.097%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -3.47716582539343 0.10902905479456 5.07204830805530 Mo -3.90711238755460 1.96923310138935 4.93362461565469 N -4.86006341836162 2.29577403801451 6.56816664892177 C -4.19356204056594 2.57374281242907 7.83165883563444 C -2.91430824603179 1.74339614483690 7.87039975898733 N -2.26214432934291 1.85437747735722 6.55695473709295 C -1.46503394461708 0.65697733964465 6.26870860013144 C -2.40962716845312 -0.46909312851806 5.86481989027975 C -1.41570880878443 3.05414333884303 6.48029709988034 C -1.49876432856008 3.55037919709492 5.03144486760988 N -2.91132574777411 3.61579783812185 4.69998958229389 H -1.84688031632904 -1.22603390881525 5.30535454671290 H -2.83613695406071 -0.97323419119036 6.74746199132724 H -0.80504358397982 0.88008141228471 5.42482101767740 H -0.84971316142823 0.37085464854993 7.13097809851667 H -0.99875572296978 4.51970320716202 4.93275870682834 H -0.99736706336435 2.83841039017135 4.36096913826919 H -1.82357488566161 3.82769368221540 7.13570488031635 H -0.38551505906683 2.84237380707435 6.78616733791419 H -4.83278283187421 2.29934420625903 8.67826183709280 H -3.96705950004510 3.64613346803604 7.92154312054203 H -3.18867400544644 0.69928215642409 8.03925310274930 H -2.24438876838552 2.06501413009376 8.67594491826090 C -4.23671765651235 -0.90530748195360 4.36869513749202 C -3.48957596575220 -1.46002203765790 3.13744157334465 C -3.11814017268960 -0.34867409123798 2.16271818968950 O -4.25373364262745 -0.10452363708635 1.33315092396581 C -4.17342074811499 0.75196222557116 0.29300517826656 C -5.01664337790896 0.50878368306429 -0.77526373454941 C -4.98601238157026 1.34620423126087 -1.89328899802139 N -4.19619236412942 2.37814543751088 -2.01274943541769 C -3.38282799742826 2.66801329483566 -0.98182502624571 C -2.53848811540871 3.79577145835510 -1.08257460131716 C -1.72003455422692 4.11430546053127 -0.03392730358319 C -1.75769513781227 3.30425573479882 1.11223446973602 N -2.51707194459319 2.24698547561357 1.24198328717201 C -3.32504845331718 1.89724367314478 0.21606611476349 C -3.43547840464773 4.97093014995840 4.79186806649557 C -4.74762018348395 5.18146076959413 4.03240632931504 C -4.52298106732257 5.24840255427651 2.51483298136262 O -5.53853539817674 4.60367537400816 1.75347379413369 C -6.75145995365509 5.16628788968298 1.63611607253194 C -7.18601724673705 6.31367928483012 2.26689345242014 C -8.49297942163287 6.76728731842646 2.04328022155032 N -9.35330228645050 6.20046327258709 1.24404444127882 C -8.95110662472088 5.10324832565653 0.57130490277991 C -9.82029665220793 4.50592698018252 -0.36625105781144 C -9.38751399422528 3.41184935937444 -1.06435730874526 C -8.10332475238846 2.90766194892270 -0.79866281317552 N -7.27584630823371 3.42642498606052 0.06767487927500 C -7.66620694928111 4.52346460790049 0.74276111861291 C -6.30110134879421 2.36220508248983 6.66313579216081 C -6.81563209131890 3.81762071073172 6.75148697687386 C -8.12299556914466 4.02431363103404 5.98754999260176 O -7.96402523640395 3.48106878162586 4.67444647642119 C -9.04882149068990 3.36290687491077 3.88760691471662 C -10.21040555232021 4.09560223902692 4.00132729621629 C -11.25411319206689 3.86650233151104 3.09205439705483 N -11.23760998027360 2.96179767023551 2.15354471164349 C -10.13304537643479 2.19828315799954 2.03691752415243 C -10.09546648842753 1.16187674469474 1.07996621332704 C -8.97250737143578 0.38419737459403 0.98459125080902 C -7.88998042722419 0.65440879473303 1.83565956069789 N -7.89519022405433 1.59910696039746 2.73949934765190 C -8.99130001134573 2.37058944485605 2.86062941296674 H -4.46291180511986 -1.74149456337141 5.04637458650238 H -5.18512447812273 -0.46719702176678 4.03428467961220 H -2.58023972679661 -1.97405063894067 3.44741679760116 H -4.13097354232786 -2.17966040540154 2.62861922270612 H -2.27580822739997 -0.64609851163803 1.52728959810485 H -2.83780742697594 0.56608743043398 2.71748879446931 H -5.67527631012365 -0.34382156974119 -0.74184521059437 H -5.62403306042995 1.14257816636246 -2.74345653940523 H -2.56940077581393 4.37436440841223 -1.99269377492390 H -1.05866328090459 4.96510047297742 -0.07305172377656 H -1.12848245150691 3.52991423920177 1.96341945983066 H -2.69997372993675 5.68127624195451 4.38952534015643 H -3.60214311735152 5.23515505418387 5.84923325964880 H -5.20096941037353 6.10508153004679 4.39347378387087 H -5.42931354361521 4.34986552443715 4.23272741212697 H -3.62303657969168 4.68056991387926 2.25890492783959 H -4.40140160271951 6.28166078928888 2.16965113274390 H -6.54820709667105 6.87974849182998 2.92290021470213 H -8.84638081420297 7.65500354844854 2.55200563020976 H -10.79829144936559 4.93747902337599 -0.51100552494792 H -10.01058873306581 2.93482932745198 -1.80389004566577 H -7.73369153546373 2.03707558327146 -1.32404028063653 H -6.65460204035282 1.78973046248800 7.53208648120775 H -6.71237536433382 1.89923551932023 5.75924716667393 H -6.05300833335501 4.46856243782043 6.32353685145280 H -6.98003238869037 4.11363632825666 7.78716063008739 H -8.35567737387573 5.09348313347561 5.93214281176627 H -8.95091307043586 3.50592053063754 6.48552443425465 H -10.33440954864366 4.84671296298278 4.76325141671331 H -12.15646799145197 4.45979647551652 3.15406106768372 H -10.96160975499785 1.00911611796147 0.45512430483825 H -8.91113991357121 -0.42386982802554 0.27333683998410 H -6.98016186148903 0.07088355157916 1.77893508843720 N -5.10131943982740 2.10906759442564 3.48454298054484 H -6.12128969597798 2.12652716320337 3.40964666351965 H -4.77630331176197 2.19758124635171 2.52312715931481 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9143 N1-C8=1.4499 N1-C24=1.4493 Mo2-N1=1.9143 Mo2-N3=1.9200 Mo2-N6=2.3139 Mo2-N11=1.9384 Mo2-N99=1.8830 N3-Mo2=1.9200 N3-C4=1.4553 N3-C52=1.4457 C4-N3=1.4553 C4-C5=1.5256 C4-H20=1.0957 C4-H21=1.0997 C5-C4=1.5256 C5-N6=1.4706 C5-H22=1.0927 C5-H23=1.0960 N6-Mo2=2.3139 N6-C5=1.4706 N6-C7=1.4671 N6-C9=1.4703 C7-N6=1.4671 C7-C8=1.5243 C7-H14=1.0943 C7-H15=1.0973 C8-N1=1.4499 C8-C7=1.5243 C8-H12=1.0967 C8-H13=1.1023 C9-N6=1.4703 C9-C10=1.5337 C9-H18=1.0928 C9-H19=1.0953 C10-C9=1.5337 C10-N11=1.4524 C10-H16=1.0951 C10-H17=1.0990 N11-Mo2=1.9384 N11-C10=1.4524 N11-C38=1.4559 H12-C8=1.0967 H13-C8=1.1023 H14-C7=1.0943 H15-C7=1.0973 H16-C10=1.0951 H17-C10=1.0990 H18-C9=1.0928 H19-C9=1.0953 H20-C4=1.0957 H21-C4=1.0997 H22-C5=1.0927 H23-C5=1.0960 C24-N1=1.4493 C24-C25=1.5433 C24-H66=1.0998 C24-H67=1.0969 C25-C24=1.5433 C25-C26=1.5242 C25-H68=1.0896 C25-H69=1.0900 C26-C25=1.5242 C26-O27=1.4274 C26-H70=1.0962 C26-H71=1.1060 O27-C26=1.4274 O27-C28=1.3498 C28-O27=1.3498 C28-C29=1.3825 C28-C37=1.4273 C29-C28=1.3825 C29-C30=1.3972 C29-H72=1.0779 C30-C29=1.3972 C30-N31=1.3050 C30-H73=1.0823 N31-C30=1.3050 N31-C32=1.3448 C32-N31=1.3448 C32-C33=1.4124 C32-C37=1.4256 C33-C32=1.4124 C33-C34=1.3678 C33-H74=1.0789 C34-C33=1.3678 C34-C35=1.4040 C34-H75=1.0783 C35-C34=1.4040 C35-N36=1.3082 C35-H76=1.0823 N36-C35=1.3082 N36-C37=1.3519 C37-C28=1.4273 C37-C32=1.4256 C37-N36=1.3519 C38-N11=1.4559 C38-C39=1.5306 C38-H77=1.0988 C38-H78=1.1025 C39-C38=1.5306 C39-C40=1.5356 C39-H79=1.0904 C39-H80=1.0938 C40-C39=1.5356 C40-O41=1.4236 C40-H81=1.0945 C40-H82=1.0962 O41-C40=1.4236 O41-C42=1.3422 C42-O41=1.3422 C42-C43=1.3796 C42-C51=1.4311 C43-C42=1.3796 C43-C44=1.4014 C43-H83=1.0759 C44-C43=1.4014 C44-N45=1.3039 C44-H84=1.0825 N45-C44=1.3039 N45-C46=1.3484 C46-N45=1.3484 C46-C47=1.4111 C46-C51=1.4200 C47-C46=1.4111 C47-C48=1.3681 C47-H85=1.0787 C48-C47=1.3681 C48-C49=1.4050 C48-H86=1.0783 C49-C48=1.4050 C49-N50=1.3055 C49-H87=1.0819 N50-C49=1.3055 N50-C51=1.3460 C51-C42=1.4311 C51-C46=1.4200 C51-N50=1.3460 C52-N3=1.4457 C52-C53=1.5462 C52-H88=1.0990 C52-H89=1.0957 C53-C52=1.5462 C53-C54=1.5282 C53-H90=1.0902 C53-H91=1.0896 C54-C53=1.5282 C54-O55=1.4299 C54-H92=1.0956 C54-H93=1.0964 O55-C54=1.4299 O55-C56=1.3453 C56-O55=1.3453 C56-C57=1.3781 C56-C65=1.4292 C57-C56=1.3781 C57-C58=1.4031 C57-H94=1.0771 C58-C57=1.4031 C58-N59=1.3037 C58-H95=1.0817 N59-C58=1.3037 N59-C60=1.3478 C60-N59=1.3478 C60-C61=1.4111 C60-C65=1.4184 C61-C60=1.4111 C61-C62=1.3693 C61-H96=1.0789 C62-C61=1.3693 C62-C63=1.4033 C62-H97=1.0782 C63-C62=1.4033 C63-N64=1.3074 C63-H98=1.0824 N64-C63=1.3074 N64-C65=1.3459 C65-C56=1.4292 C65-C60=1.4184 C65-N64=1.3459 H66-C24=1.0998 H67-C24=1.0969 H68-C25=1.0896 H69-C25=1.0900 H70-C26=1.0962 H71-C26=1.1060 H72-C29=1.0779 H73-C30=1.0823 H74-C33=1.0789 H75-C34=1.0783 H76-C35=1.0823 H77-C38=1.0988 H78-C38=1.1025 H79-C39=1.0904 H80-C39=1.0938 H81-C40=1.0945 H82-C40=1.0962 H83-C43=1.0759 H84-C44=1.0825 H85-C47=1.0787 H86-C48=1.0783 H87-C49=1.0819 H88-C52=1.0990 H89-C52=1.0957 H90-C53=1.0902 H91-C53=1.0896 H92-C54=1.0956 H93-C54=1.0964 H94-C57=1.0771 H95-C58=1.0817 H96-C61=1.0789 H97-C62=1.0782 H98-C63=1.0824 N99-Mo2=1.8830 N99-H100=1.0229 N99-H101=1.0187 H100-N99=1.0229 H101-N99=1.0187 C H Rav=1.0905 sigma=0.0084 Rmin=1.0759 Rmax=1.1060 45 C C Rav=1.4412 sigma=0.0622 Rmin=1.3678 Rmax=1.5462 30 N H Rav=1.0208 sigma=0.0021 Rmin=1.0187 Rmax=1.0229 2 N C Rav=1.3826 sigma=0.0669 Rmin=1.3037 Rmax=1.4706 21 O C Rav=1.3864 sigma=0.0407 Rmin=1.3422 Rmax=1.4299 6 Mo N Rav=1.9939 sigma=0.1610 Rmin=1.8830 Rmax=2.3139 5 selected bond angles (degree) -------------------- C8-N1-Mo2=126.32 C24-N1-Mo2=121.82 C24-N1-C8=111.85 N3-Mo2-N1=102.43 N6-Mo2-N1= 75.01 N6-Mo2-N3= 76.35 N11-Mo2-N1=135.96 N11-Mo2-N3=102.30 N11-Mo2-N6= 76.20 N99-Mo2-N1=105.68 N99-Mo2-N3=109.13 N99-Mo2-N6=173.96 N99-Mo2-N11= 99.79 C4-N3-Mo2=122.98 C52-N3-Mo2=123.95 C52-N3-C4=113.00 C5-C4-N3=107.58 H20-C4-N3=110.84 H20-C4-C5=109.47 H21-C4-N3=110.58 H21-C4-C5=110.85 H21-C4-H20=107.53 N6-C5-C4=107.94 H22-C5-C4=108.27 H22-C5-N6=108.75 H23-C5-C4=111.81 H23-C5-N6=111.30 H23-C5-H22=108.68 C5-N6-Mo2=108.36 C7-N6-Mo2=106.79 C7-N6-C5=110.78 C9-N6-Mo2=109.40 C9-N6-C5=111.31 C9-N6-C7=110.06 C8-C7-N6=108.56 H14-C7-N6=108.23 H14-C7-C8=108.66 H15-C7-N6=111.29 H15-C7-C8=111.29 H15-C7-H14=108.72 C7-C8-N1=107.85 H12-C8-N1=111.97 H12-C8-C7=109.09 H13-C8-N1=109.59 H13-C8-C7=111.44 H13-C8-H12=106.94 C10-C9-N6=106.39 H18-C9-N6=109.36 H18-C9-C10=108.50 H19-C9-N6=111.66 H19-C9-C10=112.17 H19-C9-H18=108.69 N11-C10-C9=106.43 H16-C10-C9=110.29 H16-C10-N11=112.56 H17-C10-C9=110.00 H17-C10-N11=109.49 H17-C10-H16=108.07 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=281.71 N3-Mo2-N1-C24=101.02 N6-Mo2-N1-C8=353.70 N6-Mo2-N1-C24=173.01 N11-Mo2-N1-C8= 44.51 N11-Mo2-N1-C24=223.82 N99-Mo2-N1-C8=167.48 N99-Mo2-N1-C24=346.79 C4-N3-Mo2-N1= 83.19 C4-N3-Mo2-N6= 12.22 C4-N3-Mo2-N11=299.92 C4-N3-Mo2-N99=194.87 C52-N3-Mo2-N1=259.79 C52-N3-Mo2-N6=188.82 C52-N3-Mo2-N11=116.52 C52-N3-Mo2-N99= 11.47 C5-C4-N3-Mo2=324.56 C5-C4-N3-C52=147.63 H20-C4-N3-Mo2=204.91 H20-C4-N3-C52= 27.98 H21-C4-N3-Mo2= 85.75 H21-C4-N3-C52=268.82 N6-C5-C4-N3= 44.13 N6-C5-C4-H20=164.65 N6-C5-C4-H21=283.11 H22-C5-C4-N3=286.56 H22-C5-C4-H20= 47.09 H22-C5-C4-H21=165.54 H23-C5-C4-N3=166.87 H23-C5-C4-H20=287.39 H23-C5-C4-H21= 45.85 C5-N6-Mo2-N1=267.30 C5-N6-Mo2-N3= 14.41 C5-N6-Mo2-N11=121.00 C5-N6-Mo2-N99=169.92 C7-N6-Mo2-N1= 26.69 C7-N6-Mo2-N3=133.80 C7-N6-Mo2-N11=240.39 C7-N6-Mo2-N99=289.31 C9-N6-Mo2-N1=145.77 C9-N6-Mo2-N3=252.89 C9-N6-Mo2-N11=359.47 C9-N6-Mo2-N99= 48.39 Mo2-N6-C5-C4=324.82 Mo2-N6-C5-H22= 82.07 Mo2-N6-C5-H23=201.77 C7-N6-C5-C4=207.97 C7-N6-C5-H22=325.23 C7-N6-C5-H23= 84.92 C9-N6-C5-C4= 85.17 C9-N6-C5-H22=202.42 C9-N6-C5-H23=322.11 C8-C7-N6-Mo2=318.69 C8-C7-N6-C5= 76.50 C8-C7-N6-C9=200.04 H14-C7-N6-Mo2= 76.47 H14-C7-N6-C5=194.28 H14-C7-N6-C9=317.81 H15-C7-N6-Mo2=195.88 H15-C7-N6-C5=313.69 H15-C7-N6-C9= 77.22 C7-C8-N1-Mo2=345.12 C7-C8-N1-C24=165.75 H12-C8-N1-Mo2=225.09 H12-C8-N1-C24= 45.72 H13-C8-N1-Mo2=106.60 H13-C8-N1-C24=287.23 N1-C8-C7-N6= 37.52 N1-C8-C7-H14=280.03 N1-C8-C7-H15=160.34 H12-C8-C7-N6=159.35 H12-C8-C7-H14= 41.85 H12-C8-C7-H15=282.17 H13-C8-C7-N6=277.20 H13-C8-C7-H14=159.70 H13-C8-C7-H15= 40.02 C10-C9-N6-Mo2=333.66 C10-C9-N6-C5=213.93 C10-C9-N6-C7= 90.71 H18-C9-N6-Mo2= 90.66 H18-C9-N6-C5=330.92 H18-C9-N6-C7=207.70 H19-C9-N6-Mo2=210.98 H19-C9-N6-C5= 91.25 H19-C9-N6-C7=328.03 N11-C10-C9-N6= 50.04 N11-C10-C9-H18=292.48 N11-C10-C9-H19=172.40 H16-C10-C9-N6=172.41 H16-C10-C9-H18= 54.85 H16-C10-C9-H19=294.77 H17-C10-C9-N6=291.52 H17-C10-C9-H18=173.95 H17-C10-C9-H19= 53.88 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 269 : : # atomic orbitals 268 : : # shells 156 : : # electrons 281 : : 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 -155.8931291 -0.155893E+03 0.130E-04 0.53 0.0 T 2 -155.8931291 0.440252E-10 0.208E-04 0.53 47.9 T 3 -155.8931291 -0.332136E-09 0.442E-05 0.53 224.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7615441 -20.7227 ... ... ... ... 135 2.0000 -0.4103540 -11.1663 136 2.0000 -0.3947784 -10.7425 137 2.0000 -0.3928183 -10.6891 138 2.0000 -0.3913063 -10.6480 139 2.0000 -0.3880474 -10.5593 140 2.0000 -0.3816380 -10.3849 141 1.0000 -0.3374444 -9.1823 (HOMO) 142 0.0000 -0.3181200 -8.6565 (LUMO) 143 0.0000 -0.3169262 -8.6240 144 -0.3106591 -8.4535 145 -0.2788204 -7.5871 146 -0.2776179 -7.5544 ... ... ... 268 1.9704495 53.6187 ------------------------------------------------------------- HL-Gap 0.0193245 Eh 0.5258 eV Fermi-level -0.3437210 Eh -9.3531 eV SCC (total) 0 d, 0 h, 0 min, 0.132 sec SCC setup ... 0 min, 0.003 sec ( 1.903%) Dispersion ... 0 min, 0.002 sec ( 1.585%) classical contributions ... 0 min, 0.000 sec ( 0.212%) integral evaluation ... 0 min, 0.016 sec ( 12.294%) iterations ... 0 min, 0.043 sec ( 32.359%) molecular gradient ... 0 min, 0.067 sec ( 50.444%) printout ... 0 min, 0.002 sec ( 1.162%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.788477594568 Eh :: :: total w/o Gsasa/hb -153.749190947192 Eh :: :: gradient norm 0.000393389387 Eh/a0 :: :: HOMO-LUMO gap 0.525845425499 eV :: ::.................................................:: :: SCC energy -155.893129128763 Eh :: :: -> isotropic ES 0.214978967220 Eh :: :: -> anisotropic ES -0.001023834857 Eh :: :: -> anisotropic XC 0.098427906332 Eh :: :: -> dispersion -0.158032068283 Eh :: :: -> Gsolv -0.095641102313 Eh :: :: -> Gelec -0.056354454937 Eh :: :: -> Gsasa -0.043810527247 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.093163892104 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 : 0.00039 estimated CPU time 34.01 min estimated wall time 4.25 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.07 13.90 16.48 19.42 21.04 30.84 eigval : 31.27 35.77 39.11 49.53 56.57 62.79 eigval : 65.58 74.08 80.56 86.16 95.99 97.24 eigval : 103.45 110.34 118.59 130.48 139.70 146.12 eigval : 153.01 156.61 163.72 166.50 167.28 172.13 eigval : 181.46 193.85 199.50 203.33 209.59 221.89 eigval : 229.47 238.48 242.33 243.49 246.31 257.50 eigval : 267.02 277.43 286.24 295.97 299.77 304.12 eigval : 322.39 338.32 368.97 372.57 384.14 387.66 eigval : 391.33 393.49 393.96 397.28 398.61 421.39 eigval : 428.64 429.20 431.26 434.63 441.78 456.29 eigval : 460.39 469.29 469.34 492.28 494.62 507.48 eigval : 515.71 519.46 532.10 546.61 550.95 551.90 eigval : 565.25 566.97 570.74 572.24 581.72 586.21 eigval : 593.13 600.04 602.26 621.78 622.17 623.41 eigval : 630.70 647.78 720.82 733.01 748.43 749.72 eigval : 750.79 762.67 766.37 783.80 789.01 790.02 eigval : 790.36 796.19 803.02 810.43 811.30 812.66 eigval : 815.65 824.14 826.65 833.50 864.22 867.17 eigval : 874.41 882.56 884.55 886.32 895.52 902.20 eigval : 905.05 906.14 911.62 912.16 915.51 917.85 eigval : 924.44 924.95 930.21 931.22 945.85 955.83 eigval : 969.50 973.10 986.62 991.67 1000.69 1021.24 eigval : 1030.59 1038.74 1049.58 1052.28 1058.89 1066.66 eigval : 1067.72 1069.62 1075.27 1077.49 1080.98 1082.84 eigval : 1083.41 1091.09 1093.71 1094.84 1103.86 1106.57 eigval : 1109.95 1112.26 1114.63 1116.62 1118.74 1122.91 eigval : 1131.54 1135.51 1140.89 1142.31 1148.14 1154.93 eigval : 1175.62 1179.95 1182.23 1191.45 1204.51 1210.84 eigval : 1211.87 1214.21 1218.26 1218.59 1221.98 1222.74 eigval : 1225.30 1226.37 1227.78 1231.21 1233.56 1237.56 eigval : 1248.69 1249.14 1250.99 1253.95 1256.24 1269.20 eigval : 1292.34 1293.19 1293.60 1300.31 1304.79 1307.04 eigval : 1310.13 1311.49 1317.90 1319.24 1323.81 1326.78 eigval : 1330.59 1334.92 1335.42 1337.39 1337.95 1341.30 eigval : 1345.52 1347.40 1352.73 1353.37 1357.36 1360.12 eigval : 1379.96 1387.37 1387.86 1436.94 1439.97 1443.30 eigval : 1444.78 1445.56 1446.64 1447.21 1448.06 1449.85 eigval : 1452.91 1457.26 1458.21 1460.10 1464.48 1465.43 eigval : 1471.48 1478.37 1482.10 1483.80 1484.30 1486.09 eigval : 1528.76 1536.74 1539.74 1542.18 1558.14 1570.31 eigval : 1570.37 1586.87 1590.54 1592.31 2778.32 2823.59 eigval : 2836.58 2863.78 2873.96 2876.94 2878.14 2891.57 eigval : 2910.90 2913.16 2913.90 2915.67 2916.08 2917.70 eigval : 2925.83 2927.04 2928.17 2931.49 2933.46 2935.31 eigval : 2953.59 2954.42 2964.81 2975.35 2976.79 2989.71 eigval : 3003.60 3005.54 3010.27 3010.54 3058.03 3058.47 eigval : 3059.29 3059.67 3061.81 3067.64 3096.82 3097.13 eigval : 3097.61 3107.24 3107.50 3108.60 3110.03 3118.10 eigval : 3129.27 3244.20 3340.76 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7615444 -20.7227 ... ... ... ... 129 2.0000 -0.4303137 -11.7094 130 2.0000 -0.4293849 -11.6842 131 2.0000 -0.4276683 -11.6374 132 2.0000 -0.4245891 -11.5537 133 2.0000 -0.4239260 -11.5356 134 2.0000 -0.4222469 -11.4899 135 2.0000 -0.4103541 -11.1663 136 2.0000 -0.3947784 -10.7425 137 2.0000 -0.3928183 -10.6891 138 2.0000 -0.3913062 -10.6480 139 2.0000 -0.3880473 -10.5593 140 2.0000 -0.3816381 -10.3849 141 1.0000 -0.3374445 -9.1823 (HOMO) 142 0.0000 -0.3181200 -8.6565 (LUMO) 143 0.0000 -0.3169261 -8.6240 144 -0.3106590 -8.4535 145 -0.2788205 -7.5871 146 -0.2776178 -7.5544 147 -0.2758755 -7.5070 148 -0.2741835 -7.4609 149 -0.2518462 -6.8531 150 -0.2500330 -6.8037 151 -0.2486258 -6.7655 152 -0.2439776 -6.6390 ... ... ... 268 1.9704493 53.6187 ------------------------------------------------------------- HL-Gap 0.0193244 Eh 0.5258 eV Fermi-level -0.3437211 Eh -9.3531 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.252 26.549 7.653 2 42 Mo 4.865 0.515 363.066 39.190 3 7 N 2.677 -0.230 26.029 7.577 4 6 C 3.839 -0.008 20.687 6.471 5 6 C 3.791 -0.022 20.969 6.521 6 7 N 3.485 -0.126 23.721 7.234 7 6 C 3.805 -0.018 20.902 6.509 8 6 C 3.821 -0.001 20.576 6.455 9 6 C 3.789 -0.023 20.998 6.526 10 6 C 3.914 -0.003 20.566 6.446 11 7 N 2.676 -0.259 26.729 7.679 12 1 H 0.924 0.066 2.133 2.284 13 1 H 0.923 0.062 2.172 2.305 14 1 H 0.924 0.082 1.954 2.186 15 1 H 0.924 0.080 1.980 2.200 16 1 H 0.924 0.071 2.077 2.254 17 1 H 0.923 0.067 2.121 2.278 18 1 H 0.924 0.088 1.899 2.155 19 1 H 0.924 0.081 1.967 2.193 20 1 H 0.924 0.075 2.036 2.231 21 1 H 0.923 0.067 2.123 2.279 22 1 H 0.924 0.088 1.900 2.155 23 1 H 0.924 0.082 1.963 2.191 24 6 C 3.857 0.005 20.449 6.431 25 6 C 3.800 -0.081 22.044 6.685 26 6 C 3.686 0.070 19.591 6.336 27 8 O 1.705 -0.267 18.424 5.795 28 6 C 2.858 0.145 24.848 8.170 29 6 C 2.912 -0.076 29.888 8.965 30 6 C 2.906 0.066 26.526 8.445 31 7 N 1.840 -0.254 27.451 7.765 32 6 C 2.977 0.082 26.172 8.392 33 6 C 2.928 -0.020 28.512 8.757 34 6 C 2.910 -0.042 29.034 8.835 35 6 C 2.899 0.059 26.681 8.469 36 7 N 1.835 -0.251 27.377 7.754 37 6 C 2.961 0.054 26.789 8.490 38 6 C 3.799 0.004 20.515 6.449 39 6 C 3.799 -0.088 22.188 6.707 40 6 C 3.690 0.067 19.638 6.342 41 8 O 1.704 -0.260 18.305 5.776 42 6 C 2.863 0.150 24.741 8.153 43 6 C 2.910 -0.096 30.417 9.044 44 6 C 2.908 0.060 26.659 8.466 45 7 N 1.838 -0.268 27.810 7.815 46 6 C 2.977 0.077 26.276 8.408 47 6 C 2.926 -0.023 28.588 8.768 48 6 C 2.911 -0.043 29.069 8.841 49 6 C 2.907 0.063 26.585 8.454 50 7 N 1.837 -0.262 27.664 7.795 51 6 C 2.974 0.068 26.471 8.439 52 6 C 3.831 -0.001 20.574 6.454 53 6 C 3.799 -0.085 22.120 6.696 54 6 C 3.691 0.067 19.629 6.340 55 8 O 1.704 -0.266 18.408 5.793 56 6 C 2.866 0.141 24.926 8.184 57 6 C 2.909 -0.089 30.240 9.017 58 6 C 2.908 0.066 26.518 8.444 59 7 N 1.838 -0.259 27.575 7.782 60 6 C 2.976 0.077 26.274 8.408 61 6 C 2.927 -0.025 28.630 8.775 62 6 C 2.911 -0.043 29.066 8.840 63 6 C 2.902 0.064 26.569 8.452 64 7 N 1.838 -0.253 27.442 7.763 65 6 C 2.970 0.066 26.527 8.448 66 1 H 0.923 0.062 2.176 2.307 67 1 H 0.924 0.069 2.096 2.264 68 1 H 0.925 0.074 2.042 2.235 69 1 H 0.925 0.078 2.002 2.213 70 1 H 0.924 0.053 2.283 2.363 71 1 H 0.922 0.085 1.928 2.172 72 1 H 0.926 0.063 2.165 2.301 73 1 H 0.925 0.053 2.279 2.361 74 1 H 0.926 0.069 2.091 2.262 75 1 H 0.926 0.068 2.104 2.268 76 1 H 0.925 0.059 2.211 2.325 77 1 H 0.923 0.058 2.217 2.329 78 1 H 0.923 0.064 2.153 2.295 79 1 H 0.924 0.068 2.103 2.268 80 1 H 0.924 0.092 1.856 2.131 81 1 H 0.924 0.070 2.083 2.257 82 1 H 0.924 0.057 2.238 2.339 83 1 H 0.926 0.066 2.135 2.285 84 1 H 0.925 0.057 2.233 2.337 85 1 H 0.926 0.070 2.085 2.258 86 1 H 0.926 0.064 2.151 2.294 87 1 H 0.925 0.042 2.423 2.434 88 1 H 0.923 0.062 2.173 2.305 89 1 H 0.924 0.078 2.005 2.214 90 1 H 0.925 0.080 1.979 2.200 91 1 H 0.925 0.081 1.972 2.196 92 1 H 0.924 0.060 2.204 2.322 93 1 H 0.924 0.056 2.250 2.346 94 1 H 0.926 0.064 2.147 2.292 95 1 H 0.925 0.061 2.188 2.313 96 1 H 0.926 0.072 2.068 2.249 97 1 H 0.926 0.065 2.136 2.286 98 1 H 0.925 0.053 2.278 2.360 99 7 N 2.575 -0.446 31.714 8.364 100 1 H 0.860 0.207 1.071 1.621 101 1 H 0.866 0.183 1.197 1.714 Mol. C6AA /au·bohr⁶ : 122206.890113 Mol. C8AA /au·bohr⁸ : 3247354.140267 Mol. α(0) /au : 550.189626 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 3.328 -- 2 Mo 1.101 24 C 1.003 8 C 1.000 2 42 Mo 6.240 -- 99 N 1.255 3 N 1.182 11 N 1.105 1 N 1.101 6 N 0.368 3 7 N 3.392 -- 2 Mo 1.182 52 C 1.003 4 C 0.986 4 6 C 3.974 -- 5 C 0.990 3 N 0.986 20 H 0.959 21 H 0.942 5 6 C 3.964 -- 4 C 0.990 6 N 0.967 23 H 0.963 22 H 0.950 6 7 N 3.439 -- 7 C 0.973 9 C 0.972 5 C 0.967 2 Mo 0.368 7 6 C 3.968 -- 8 C 0.991 6 N 0.973 15 H 0.962 14 H 0.949 8 6 C 3.981 -- 1 N 1.000 7 C 0.991 12 H 0.952 13 H 0.943 9 6 C 3.964 -- 10 C 0.976 6 N 0.972 19 H 0.962 18 H 0.954 10 6 C 3.984 -- 11 N 1.002 9 C 0.976 16 H 0.959 17 H 0.931 11 7 N 3.334 -- 2 Mo 1.105 10 C 1.002 38 C 0.991 12 1 H 0.993 -- 8 C 0.952 13 1 H 0.993 -- 8 C 0.943 14 1 H 0.993 -- 7 C 0.949 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.994 -- 10 C 0.959 17 1 H 0.995 -- 10 C 0.931 18 1 H 0.992 -- 9 C 0.954 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.942 22 1 H 0.992 -- 5 C 0.950 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.982 -- 1 N 1.003 25 C 0.981 66 H 0.955 67 H 0.926 25 6 C 3.983 -- 26 C 1.005 24 C 0.981 69 H 0.968 68 H 0.964 26 6 C 3.924 -- 25 C 1.005 70 H 0.968 27 O 0.939 71 H 0.901 27 8 O 2.258 -- 28 C 1.097 26 C 0.939 28 6 C 3.942 -- 29 C 1.442 37 C 1.205 27 O 1.097 29 6 C 3.985 -- 28 C 1.442 30 C 1.343 72 H 0.965 30 6 C 3.978 -- 31 N 1.522 29 C 1.343 73 H 0.961 31 7 N 3.056 -- 30 C 1.522 32 C 1.286 32 6 C 3.980 -- 31 N 1.286 33 C 1.270 37 C 1.232 33 6 C 3.984 -- 34 C 1.553 32 C 1.270 74 H 0.964 36 N 0.106 34 6 C 3.987 -- 33 C 1.553 35 C 1.314 75 H 0.966 35 6 C 3.977 -- 36 N 1.525 34 C 1.314 76 H 0.955 36 7 N 3.086 -- 35 C 1.525 37 C 1.288 33 C 0.106 37 6 C 3.982 -- 36 N 1.288 32 C 1.232 28 C 1.205 38 6 C 3.977 -- 39 C 0.994 11 N 0.991 77 H 0.959 78 H 0.940 39 6 C 3.986 -- 38 C 0.994 40 C 0.991 79 H 0.970 80 H 0.924 40 6 C 3.923 -- 39 C 0.991 82 H 0.968 81 H 0.954 41 O 0.946 41 8 O 2.290 -- 42 C 1.116 40 C 0.946 42 6 C 3.939 -- 43 C 1.444 51 C 1.185 41 O 1.116 43 6 C 3.981 -- 42 C 1.444 44 C 1.332 83 H 0.959 44 6 C 3.977 -- 45 N 1.532 43 C 1.332 84 H 0.961 45 7 N 3.049 -- 44 C 1.532 46 C 1.272 46 6 C 3.983 -- 45 N 1.272 47 C 1.272 51 C 1.245 47 6 C 3.985 -- 48 C 1.553 46 C 1.272 85 H 0.964 50 N 0.106 48 6 C 3.988 -- 47 C 1.553 49 C 1.314 86 H 0.967 49 6 C 3.978 -- 50 N 1.536 48 C 1.314 87 H 0.960 50 7 N 3.055 -- 49 C 1.536 51 C 1.298 47 C 0.106 51 6 C 3.981 -- 50 N 1.298 46 C 1.245 42 C 1.185 52 6 C 3.975 -- 3 N 1.003 53 C 0.980 88 H 0.957 89 H 0.924 53 6 C 3.986 -- 54 C 1.004 52 C 0.980 91 H 0.972 90 H 0.955 54 6 C 3.921 -- 53 C 1.004 93 H 0.969 92 H 0.966 55 O 0.935 55 8 O 2.269 -- 56 C 1.106 54 C 0.935 56 6 C 3.945 -- 57 C 1.457 65 C 1.189 55 O 1.106 57 6 C 3.984 -- 56 C 1.457 58 C 1.324 94 H 0.963 58 6 C 3.976 -- 59 N 1.538 57 C 1.324 95 H 0.961 59 7 N 3.054 -- 58 C 1.538 60 C 1.273 60 6 C 3.982 -- 59 N 1.273 61 C 1.273 65 C 1.244 61 6 C 3.984 -- 62 C 1.548 60 C 1.273 96 H 0.964 64 N 0.106 62 6 C 3.987 -- 61 C 1.548 63 C 1.320 97 H 0.967 63 6 C 3.976 -- 64 N 1.525 62 C 1.320 98 H 0.959 64 7 N 3.093 -- 63 C 1.525 65 C 1.296 61 C 0.106 65 6 C 3.981 -- 64 N 1.296 60 C 1.244 56 C 1.189 66 1 H 0.994 -- 24 C 0.955 67 1 H 0.993 -- 24 C 0.926 68 1 H 0.993 -- 25 C 0.964 69 1 H 0.993 -- 25 C 0.968 70 1 H 0.996 -- 26 C 0.968 71 1 H 0.992 -- 26 C 0.901 72 1 H 0.995 -- 29 C 0.965 73 1 H 0.996 -- 30 C 0.961 74 1 H 0.995 -- 33 C 0.964 75 1 H 0.995 -- 34 C 0.966 76 1 H 0.996 -- 35 C 0.955 77 1 H 0.996 -- 38 C 0.959 78 1 H 0.994 -- 38 C 0.940 79 1 H 0.994 -- 39 C 0.970 80 1 H 0.991 -- 39 C 0.924 81 1 H 0.994 -- 40 C 0.954 82 1 H 0.996 -- 40 C 0.968 83 1 H 0.995 -- 43 C 0.959 84 1 H 0.996 -- 44 C 0.961 85 1 H 0.995 -- 47 C 0.964 86 1 H 0.995 -- 48 C 0.967 87 1 H 0.998 -- 49 C 0.960 88 1 H 0.994 -- 52 C 0.957 89 1 H 0.994 -- 52 C 0.924 90 1 H 0.993 -- 53 C 0.955 91 1 H 0.992 -- 53 C 0.972 92 1 H 0.995 -- 54 C 0.966 93 1 H 0.996 -- 54 C 0.969 94 1 H 0.995 -- 57 C 0.963 95 1 H 0.996 -- 58 C 0.961 96 1 H 0.994 -- 61 C 0.964 97 1 H 0.995 -- 62 C 0.967 98 1 H 0.997 -- 63 C 0.959 99 7 N 3.279 -- 2 Mo 1.255 101 H 0.895 100 H 0.875 100 1 H 0.948 -- 99 N 0.875 101 1 H 0.956 -- 99 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.511 4.159 12.182 full: -5.671 4.230 11.714 34.784 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -52.737 -32.743 -55.678 -113.558 90.077 108.415 q+dip: -48.865 -31.911 -49.120 -110.295 92.475 97.985 full: -49.492 -31.755 -49.348 -113.816 89.328 98.839 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 813.8236540 center of mass at/Å : -5.5252734 2.6458767 2.9995100 moments of inertia/u·Å² : 0.6614440E+04 0.1018838E+05 0.1224279E+05 rotational constants/cm⁻¹ : 0.2548610E-02 0.1654593E-02 0.1376943E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9142557 2 42 Mo 3 7 N 1.9200190 3 7 N 4 6 C 1.4553019 4 6 C 5 6 C 1.5256039 5 6 C 6 7 N 1.4706369 6 7 N 7 6 C 1.4670509 1 7 N 8 6 C 1.4499487 7 6 C 8 6 C 1.5242761 6 7 N 9 6 C 1.4702952 9 6 C 10 6 C 1.5337280 2 42 Mo 11 7 N 1.9383891 (max) 10 6 C 11 7 N 1.4524023 8 6 C 12 1 H 1.0966517 8 6 C 13 1 H 1.1023276 7 6 C 14 1 H 1.0943076 7 6 C 15 1 H 1.0972670 10 6 C 16 1 H 1.0951424 10 6 C 17 1 H 1.0990163 9 6 C 18 1 H 1.0928378 9 6 C 19 1 H 1.0953092 4 6 C 20 1 H 1.0957348 4 6 C 21 1 H 1.0997293 5 6 C 22 1 H 1.0926858 5 6 C 23 1 H 1.0959623 1 7 N 24 6 C 1.4493114 24 6 C 25 6 C 1.5433453 25 6 C 26 6 C 1.5241866 26 6 C 27 8 O 1.4273627 27 8 O 28 6 C 1.3497858 28 6 C 29 6 C 1.3825191 29 6 C 30 6 C 1.3972087 30 6 C 31 7 N 1.3049864 31 7 N 32 6 C 1.3447641 32 6 C 33 6 C 1.4124090 33 6 C 34 6 C 1.3678420 34 6 C 35 6 C 1.4040249 35 6 C 36 7 N 1.3081699 28 6 C 37 6 C 1.4273490 32 6 C 37 6 C 1.4256114 36 7 N 37 6 C 1.3519067 11 7 N 38 6 C 1.4558714 38 6 C 39 6 C 1.5306279 39 6 C 40 6 C 1.5355694 40 6 C 41 8 O 1.4236193 41 8 O 42 6 C 1.3421967 42 6 C 43 6 C 1.3795751 43 6 C 44 6 C 1.4013970 44 6 C 45 7 N 1.3039260 45 7 N 46 6 C 1.3484142 46 6 C 47 6 C 1.4111328 47 6 C 48 6 C 1.3680860 48 6 C 49 6 C 1.4049701 49 6 C 50 7 N 1.3055179 42 6 C 51 6 C 1.4311070 46 6 C 51 6 C 1.4200401 50 7 N 51 6 C 1.3459640 3 7 N 52 6 C 1.4456912 53 6 C 54 6 C 1.5282413 54 6 C 55 8 O 1.4299048 55 8 O 56 6 C 1.3453111 56 6 C 57 6 C 1.3780612 57 6 C 58 6 C 1.4030645 58 6 C 59 7 N 1.3036731 59 7 N 60 6 C 1.3478203 60 6 C 61 6 C 1.4111366 61 6 C 62 6 C 1.3692769 62 6 C 63 6 C 1.4032806 63 6 C 64 7 N 1.3074435 56 6 C 65 6 C 1.4292256 60 6 C 65 6 C 1.4183700 64 7 N 65 6 C 1.3458509 24 6 C 66 1 H 1.0998283 24 6 C 67 1 H 1.0969261 25 6 C 68 1 H 1.0895883 25 6 C 69 1 H 1.0900324 26 6 C 70 1 H 1.0962455 26 6 C 71 1 H 1.1059592 29 6 C 72 1 H 1.0778915 30 6 C 73 1 H 1.0822749 33 6 C 74 1 H 1.0789080 34 6 C 75 1 H 1.0783298 35 6 C 76 1 H 1.0822876 38 6 C 77 1 H 1.0988351 38 6 C 78 1 H 1.1025485 39 6 C 79 1 H 1.0903994 39 6 C 80 1 H 1.0937940 40 6 C 81 1 H 1.0944557 40 6 C 82 1 H 1.0961546 43 6 C 83 1 H 1.0759095 44 6 C 84 1 H 1.0824668 47 6 C 85 1 H 1.0787331 48 6 C 86 1 H 1.0782760 49 6 C 87 1 H 1.0819293 52 6 C 88 1 H 1.0989838 52 6 C 89 1 H 1.0956742 53 6 C 90 1 H 1.0901659 53 6 C 91 1 H 1.0896205 54 6 C 92 1 H 1.0955977 54 6 C 93 1 H 1.0964295 57 6 C 94 1 H 1.0770668 58 6 C 95 1 H 1.0817057 61 6 C 96 1 H 1.0788733 62 6 C 97 1 H 1.0782493 63 6 C 98 1 H 1.0823536 2 42 Mo 99 7 N 1.8829558 99 7 N 100 1 H 1.0228655 99 7 N 101 1 H 1.0187201 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0905215 1.1059592 1.0759095 6 C 6 C 29 1.4376299 1.5433453 1.3678420 1 H 7 N 2 1.0207928 1.0228655 1.0187201 6 C 7 N 21 1.3826165 1.4706369 1.3036731 6 C 8 O 6 1.3863634 1.4299048 1.3421967 7 N 42 Mo 4 1.9139049 1.9383891 1.8829558 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.07 13.90 16.48 19.42 21.04 30.84 eigval : 31.27 35.77 39.11 49.53 56.57 62.79 eigval : 65.58 74.08 80.56 86.16 95.99 97.24 eigval : 103.45 110.34 118.59 130.48 139.70 146.12 eigval : 153.01 156.61 163.72 166.50 167.28 172.13 eigval : 181.46 193.85 199.50 203.33 209.59 221.89 eigval : 229.47 238.48 242.33 243.49 246.31 257.50 eigval : 267.02 277.43 286.24 295.97 299.77 304.12 eigval : 322.39 338.32 368.97 372.57 384.14 387.66 eigval : 391.33 393.49 393.96 397.28 398.61 421.39 eigval : 428.64 429.20 431.26 434.63 441.78 456.29 eigval : 460.39 469.29 469.34 492.28 494.62 507.48 eigval : 515.71 519.46 532.10 546.61 550.95 551.90 eigval : 565.25 566.97 570.74 572.24 581.72 586.21 eigval : 593.13 600.04 602.26 621.78 622.17 623.41 eigval : 630.70 647.78 720.82 733.01 748.43 749.72 eigval : 750.79 762.67 766.37 783.80 789.01 790.02 eigval : 790.36 796.19 803.02 810.43 811.30 812.66 eigval : 815.65 824.14 826.65 833.50 864.22 867.17 eigval : 874.41 882.56 884.55 886.32 895.52 902.20 eigval : 905.05 906.14 911.62 912.16 915.51 917.85 eigval : 924.44 924.95 930.21 931.22 945.85 955.83 eigval : 969.50 973.10 986.62 991.67 1000.69 1021.24 eigval : 1030.59 1038.74 1049.58 1052.28 1058.89 1066.66 eigval : 1067.72 1069.62 1075.27 1077.49 1080.98 1082.84 eigval : 1083.41 1091.09 1093.71 1094.84 1103.86 1106.57 eigval : 1109.95 1112.26 1114.63 1116.62 1118.74 1122.91 eigval : 1131.54 1135.51 1140.89 1142.31 1148.14 1154.93 eigval : 1175.62 1179.95 1182.23 1191.45 1204.51 1210.84 eigval : 1211.87 1214.21 1218.26 1218.59 1221.98 1222.74 eigval : 1225.30 1226.37 1227.78 1231.21 1233.56 1237.56 eigval : 1248.69 1249.14 1250.99 1253.95 1256.24 1269.20 eigval : 1292.34 1293.19 1293.60 1300.31 1304.79 1307.04 eigval : 1310.13 1311.49 1317.90 1319.24 1323.81 1326.78 eigval : 1330.59 1334.92 1335.42 1337.39 1337.95 1341.30 eigval : 1345.52 1347.40 1352.73 1353.37 1357.36 1360.12 eigval : 1379.96 1387.37 1387.86 1436.94 1439.97 1443.30 eigval : 1444.78 1445.56 1446.64 1447.21 1448.06 1449.85 eigval : 1452.91 1457.26 1458.21 1460.10 1464.48 1465.43 eigval : 1471.48 1478.37 1482.10 1483.80 1484.30 1486.09 eigval : 1528.76 1536.74 1539.74 1542.18 1558.14 1570.31 eigval : 1570.37 1586.87 1590.54 1592.31 2778.32 2823.59 eigval : 2836.58 2863.78 2873.96 2876.94 2878.14 2891.57 eigval : 2910.90 2913.16 2913.90 2915.67 2916.08 2917.70 eigval : 2925.83 2927.04 2928.17 2931.49 2933.46 2935.31 eigval : 2953.59 2954.42 2964.81 2975.35 2976.79 2989.71 eigval : 3003.60 3005.54 3010.27 3010.54 3058.03 3058.47 eigval : 3059.29 3059.67 3061.81 3067.64 3096.82 3097.13 eigval : 3097.61 3107.24 3107.50 3108.60 3110.03 3118.10 eigval : 3129.27 3244.20 3340.76 reduced masses (amu) 1: 23.31 2: 13.30 3: 23.40 4: 15.77 5: 19.44 6: 15.13 7: 12.77 8: 14.50 9: 12.10 10: 12.88 11: 13.88 12: 12.10 13: 12.09 14: 14.19 15: 13.14 16: 13.28 17: 17.69 18: 19.28 19: 21.13 20: 13.12 21: 11.71 22: 11.82 23: 18.25 24: 15.39 25: 12.05 26: 15.00 27: 16.56 28: 12.36 29: 13.49 30: 12.79 31: 13.40 32: 11.31 33: 10.67 34: 11.19 35: 12.10 36: 12.16 37: 11.56 38: 16.79 39: 11.67 40: 17.73 41: 17.69 42: 14.82 43: 13.11 44: 12.36 45: 10.73 46: 20.23 47: 13.83 48: 9.81 49: 9.38 50: 19.14 51: 18.90 52: 13.47 53: 13.46 54: 18.67 55: 13.21 56: 16.34 57: 7.83 58: 10.17 59: 10.07 60: 9.99 61: 10.51 62: 10.45 63: 11.32 64: 9.70 65: 10.32 66: 11.62 67: 9.52 68: 9.49 69: 9.79 70: 11.99 71: 10.24 72: 12.49 73: 11.27 74: 14.88 75: 11.56 76: 11.94 77: 12.08 78: 12.13 79: 11.92 80: 11.62 81: 10.92 82: 11.07 83: 12.07 84: 11.63 85: 12.98 86: 11.10 87: 11.52 88: 11.31 89: 11.56 90: 10.37 91: 11.33 92: 9.72 93: 10.90 94: 10.73 95: 10.69 96: 10.82 97: 10.66 98: 19.88 99: 11.59 100: 10.66 101: 11.97 102: 12.02 103: 11.84 104: 6.31 105: 8.15 106: 6.07 107: 4.61 108: 4.43 109: 5.78 110: 4.32 111: 6.55 112: 10.84 113: 11.09 114: 9.61 115: 6.55 116: 3.92 117: 3.61 118: 3.63 119: 5.62 120: 10.23 121: 6.46 122: 11.65 123: 11.45 124: 9.21 125: 8.79 126: 4.06 127: 3.98 128: 3.98 129: 4.68 130: 6.63 131: 4.32 132: 4.07 133: 3.58 134: 3.69 135: 3.89 136: 8.40 137: 9.02 138: 8.17 139: 7.98 140: 8.39 141: 8.24 142: 10.46 143: 8.04 144: 7.80 145: 7.42 146: 7.76 147: 8.76 148: 8.10 149: 7.82 150: 8.55 151: 9.46 152: 8.81 153: 7.97 154: 8.62 155: 7.72 156: 8.04 157: 7.79 158: 8.46 159: 9.00 160: 7.73 161: 9.45 162: 9.09 163: 8.43 164: 7.10 165: 7.75 166: 6.00 167: 8.27 168: 5.93 169: 8.36 170: 3.46 171: 7.56 172: 3.76 173: 4.28 174: 8.96 175: 3.92 176: 3.57 177: 3.92 178: 3.85 179: 4.57 180: 4.42 181: 5.17 182: 5.29 183: 5.20 184: 4.72 185: 5.40 186: 5.52 187: 6.39 188: 6.01 189: 5.14 190: 4.51 191: 3.68 192: 5.21 193: 6.66 194: 7.36 195: 7.73 196: 6.54 197: 2.82 198: 2.37 199: 9.55 200: 3.62 201: 4.02 202: 7.50 203: 3.90 204: 10.34 205: 4.18 206: 4.57 207: 4.13 208: 6.06 209: 4.19 210: 3.62 211: 9.45 212: 4.66 213: 4.38 214: 9.18 215: 9.04 216: 3.95 217: 4.20 218: 5.25 219: 4.91 220: 7.78 221: 9.21 222: 7.79 223: 11.06 224: 11.65 225: 11.52 226: 2.50 227: 2.46 228: 2.51 229: 8.33 230: 5.92 231: 9.80 232: 3.44 233: 4.01 234: 4.25 235: 2.19 236: 2.03 237: 2.18 238: 1.89 239: 1.94 240: 2.06 241: 1.90 242: 1.90 243: 11.16 244: 11.22 245: 11.28 246: 1.87 247: 3.39 248: 11.54 249: 11.89 250: 11.15 251: 12.05 252: 11.93 253: 11.95 254: 11.84 255: 11.92 256: 11.91 257: 1.75 258: 1.81 259: 1.81 260: 1.80 261: 1.77 262: 1.77 263: 1.76 264: 1.61 265: 1.99 266: 1.73 267: 1.66 268: 1.69 269: 1.75 270: 1.66 271: 1.68 272: 1.55 273: 1.63 274: 1.72 275: 1.68 276: 1.72 277: 1.69 278: 1.69 279: 1.76 280: 1.73 281: 1.72 282: 1.75 283: 1.96 284: 1.95 285: 1.55 286: 1.54 287: 1.80 288: 1.80 289: 1.80 290: 1.80 291: 1.79 292: 1.80 293: 1.80 294: 1.80 295: 1.79 296: 1.90 297: 1.90 298: 1.91 299: 1.85 300: 1.84 301: 1.84 302: 1.82 303: 1.77 IR intensities (km·mol⁻¹) 1: 1.69 2: 0.42 3: 2.29 4: 0.68 5: 1.70 6: 1.09 7: 0.18 8: 0.08 9: 0.16 10: 0.18 11: 0.79 12: 0.32 13: 0.69 14: 0.23 15: 0.08 16: 0.46 17: 0.33 18: 2.15 19: 5.57 20: 0.38 21: 0.88 22: 0.57 23: 5.43 24: 5.27 25: 1.76 26: 0.93 27: 0.69 28: 0.08 29: 1.95 30: 0.92 31: 3.53 32: 1.20 33: 16.73 34: 5.54 35: 4.03 36: 0.17 37: 0.69 38: 2.45 39: 2.33 40: 7.65 41: 5.80 42: 2.82 43: 1.51 44: 6.07 45: 0.86 46: 9.10 47: 3.69 48: 0.76 49: 7.07 50: 2.06 51: 6.97 52: 0.41 53: 7.99 54: 4.07 55: 33.37 56: 23.89 57: 7.41 58: 16.35 59: 7.86 60: 0.18 61: 4.66 62: 4.67 63: 6.34 64: 1.25 65: 7.72 66: 7.04 67: 1.16 68: 0.66 69: 1.55 70: 8.97 71: 15.11 72: 16.19 73: 10.19 74: 40.08 75: 15.79 76: 8.16 77: 0.61 78: 3.64 79: 0.87 80: 4.68 81: 7.65 82: 0.93 83: 10.01 84: 2.09 85: 20.75 86: 9.33 87: 38.87 88: 28.06 89: 10.03 90: 48.10 91: 17.36 92: 10.11 93: 13.41 94: 13.88 95: 16.98 96: 12.24 97: 11.87 98: 66.95 99: 35.57 100: 76.87 101: 4.64 102: 1.74 103: 1.84 104: 57.37 105: 81.80 106: 13.18 107: 21.39 108: 9.35 109: 5.39 110: 5.16 111: 9.19 112: 20.78 113: 11.03 114: 18.39 115: 7.25 116: 72.04 117: 11.76 118: 47.21 119: 10.07 120: 4.20 121: 2.66 122: 2.44 123: 6.25 124: 6.69 125: 3.96 126: 0.35 127: 1.68 128: 0.56 129: 0.98 130: 1.94 131: 0.71 132: 0.34 133: 0.41 134: 1.05 135: 4.40 136: 57.91 137: 35.44 138: 14.05 139: 4.41 140: 7.99 141: 23.32 142: 22.92 143: 13.18 144: 10.42 145: 23.00 146: 0.96 147: 11.49 148: 35.24 149: 20.37 150: 13.96 151:114.33 152: 14.90 153: 18.83 154: 6.56 155: 4.73 156: 9.13 157: 24.37 158: 57.25 159: 91.25 160: 55.33 161:148.44 162: 54.11 163: 15.04 164: 53.94 165: 42.78 166: 33.31 167: 40.13 168: 15.06 169: 60.82 170: 6.99 171: 18.19 172: 11.01 173: 17.02 174: 5.33 175: 12.93 176: 4.85 177: 11.44 178: 3.40 179: 3.46 180: 3.81 181: 7.63 182: 4.34 183: 5.86 184: 30.17 185: 3.83 186: 10.39 187: 4.02 188: 3.66 189: 17.12 190: 35.66 191: 21.11 192: 21.92 193: 97.53 194:145.61 195:120.27 196:111.68 197: 8.55 198: 12.98 199: 75.93 200: 7.63 201: 0.35 202: 62.53 203: 24.34 204:112.16 205: 2.40 206: 8.57 207: 10.45 208: 55.18 209: 6.35 210: 15.12 211: 7.60 212: 3.74 213: 5.02 214: 9.70 215: 42.47 216: 4.11 217: 4.31 218: 49.84 219: 17.05 220: 53.64 221: 50.26 222: 39.61 223: 15.92 224: 16.49 225: 59.82 226: 5.85 227: 29.79 228: 45.38 229: 69.33 230: 54.14 231:209.50 232: 11.50 233: 15.89 234: 46.81 235: 0.22 236: 2.19 237: 2.30 238: 1.45 239: 1.16 240: 1.52 241: 4.82 242: 7.50 243: 66.16 244:718.25 245:354.60 246: 4.46 247: 55.08 248: 25.31 249: 71.38 250: 61.10 251: 34.00 252: 16.26 253:104.23 254: 22.41 255: 15.87 256: 15.75 257: 78.40 258: 34.11 259: 34.93 260: 25.04 261: 28.37 262: 28.30 263: 89.04 264: 68.40 265: 26.29 266: 11.00 267: 2.75 268: 30.78 269: 37.35 270:119.97 271: 3.71 272: 23.80 273: 54.45 274: 10.64 275: 45.88 276: 70.11 277: 13.21 278: 7.80 279: 28.46 280: 5.21 281: 10.42 282: 30.68 283: 20.69 284: 26.14 285: 13.88 286: 24.00 287: 31.95 288: 32.53 289: 18.88 290: 18.34 291: 22.33 292: 17.79 293: 4.49 294: 13.72 295: 1.99 296: 19.24 297: 6.69 298: 39.40 299: 18.38 300: 11.44 301: 9.81 302:619.53 303: 15.24 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 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291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 297 : : # 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 5.07 -2.79116 ( 0.01%) -1.73459 ( 99.99%) -1.73470 2 13.90 -2.19362 ( 0.59%) -1.43583 ( 99.41%) -1.44033 3 16.48 -2.09274 ( 1.17%) -1.38538 ( 98.83%) -1.39362 4 19.42 -1.99528 ( 2.23%) -1.33662 ( 97.77%) -1.35129 5 21.04 -1.94810 ( 3.04%) -1.31302 ( 96.96%) -1.33231 6 30.84 -1.72164 ( 12.65%) -1.19965 ( 87.35%) -1.26567 7 31.27 -1.71346 ( 13.27%) -1.19555 ( 86.73%) -1.26429 8 35.77 -1.63403 ( 20.76%) -1.15575 ( 79.24%) -1.25503 9 39.11 -1.58131 ( 27.23%) -1.12932 ( 72.77%) -1.25242 10 49.53 -1.44182 ( 49.06%) -1.05931 ( 50.94%) -1.24699 11 56.57 -1.36357 ( 62.10%) -1.01998 ( 37.90%) -1.23334 12 62.79 -1.30215 ( 71.33%) -0.98906 ( 28.67%) -1.21237 13 65.58 -1.27664 ( 74.74%) -0.97620 ( 25.26%) -1.20075 14 74.08 -1.20513 ( 82.81%) -0.94010 ( 17.19%) -1.15957 15 80.56 -1.15597 ( 87.08%) -0.91523 ( 12.92%) -1.12486 16 86.16 -1.11667 ( 89.82%) -0.89532 ( 10.18%) -1.09412 17 95.99 -1.05371 ( 93.14%) -0.86333 ( 6.86%) -1.04066 18 97.24 -1.04619 ( 93.47%) -0.85950 ( 6.53%) -1.03399 19 103.45 -1.01022 ( 94.82%) -0.84117 ( 5.18%) -1.00147 20 110.34 -0.97285 ( 95.95%) -0.82206 ( 4.05%) -0.96675 21 118.59 -0.93118 ( 96.94%) -0.80069 ( 3.06%) -0.92718 22 130.48 -0.87625 ( 97.89%) -0.77239 ( 2.11%) -0.87406 23 139.70 -0.83718 ( 98.39%) -0.75216 ( 1.61%) -0.83581 24 146.12 -0.81162 ( 98.65%) -0.73886 ( 1.35%) -0.81063 25 153.01 -0.78545 ( 98.87%) -0.72520 ( 1.13%) -0.78477 26 156.61 -0.77232 ( 98.97%) -0.71832 ( 1.03%) -0.77176 27 163.72 -0.74726 ( 99.14%) -0.70516 ( 0.86%) -0.74690 28 166.50 -0.73781 ( 99.19%) -0.70018 ( 0.81%) -0.73751 29 167.28 -0.73520 ( 99.21%) -0.69880 ( 0.79%) -0.73491 30 172.13 -0.71915 ( 99.29%) -0.69032 ( 0.71%) -0.71895 31 181.46 -0.68973 ( 99.43%) -0.67469 ( 0.57%) -0.68965 32 193.85 -0.65315 ( 99.56%) -0.65512 ( 0.44%) -0.65316 33 199.50 -0.63735 ( 99.61%) -0.64661 ( 0.39%) -0.63739 34 203.33 -0.62693 ( 99.64%) -0.64097 ( 0.36%) -0.62698 35 209.59 -0.61037 ( 99.68%) -0.63199 ( 0.32%) -0.61044 36 221.89 -0.57948 ( 99.74%) -0.61509 ( 0.26%) -0.57957 37 229.47 -0.56145 ( 99.78%) -0.60515 ( 0.22%) -0.56154 38 238.48 -0.54090 ( 99.81%) -0.59374 ( 0.19%) -0.54100 39 242.33 -0.53241 ( 99.82%) -0.58900 ( 0.18%) -0.53251 40 243.49 -0.52988 ( 99.82%) -0.58758 ( 0.18%) -0.52998 41 246.31 -0.52380 ( 99.83%) -0.58417 ( 0.17%) -0.52391 42 257.50 -0.50049 ( 99.86%) -0.57101 ( 0.14%) -0.50059 43 267.02 -0.48163 ( 99.88%) -0.56025 ( 0.12%) -0.48173 44 277.43 -0.46196 ( 99.89%) -0.54892 ( 0.11%) -0.46206 45 286.24 -0.44606 ( 99.91%) -0.53966 ( 0.09%) -0.44615 46 295.97 -0.42922 ( 99.92%) -0.52976 ( 0.08%) -0.42930 47 299.77 -0.42282 ( 99.92%) -0.52598 ( 0.08%) -0.42290 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.160E+24 29419.005 180.518 184.658 ROT 0.694E+08 888.752 2.981 38.861 INT 0.111E+32 30307.758 183.499 223.519 TR 0.225E+29 1481.254 4.968 45.947 TOT 31789.0115 188.4674 269.4660 1127.4457 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.506590E-01 0.856307E+00 0.128032E+00 0.728275E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.060202904255 Eh :: ::.................................................:: :: total energy -153.788477593798 Eh :: :: zero point energy 0.805647664960 Eh :: :: G(RRHO) w/o ZPVE -0.077372975417 Eh :: :: G(RRHO) contrib. 0.728274689543 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.788477593798 Eh | | TOTAL ENTHALPY -152.932170914398 Eh | | TOTAL FREE ENERGY -153.060202904255 Eh | | GRADIENT NORM 0.000393189278 Eh/α | | HOMO-LUMO GAP 0.525844865449 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:17.337 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 48.174 sec * cpu-time: 0 d, 0 h, 6 min, 4.239 sec * ratio c/w: 7.561 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.113 sec * cpu-time: 0 d, 0 h, 0 min, 0.789 sec * ratio c/w: 6.984 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 17.995 sec * cpu-time: 0 d, 0 h, 2 min, 5.922 sec * ratio c/w: 6.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 29.919 sec * cpu-time: 0 d, 0 h, 3 min, 56.443 sec * ratio c/w: 7.903 speedup