----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:34:32.267 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node067 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 153 : : # 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 -154.7871504 -0.154787E+03 0.598E+00 0.84 0.0 T 2 -153.8362506 0.950900E+00 0.579E+00 0.08 1.0 T 3 -156.4623357 -0.262609E+01 0.288E+00 0.79 1.0 T 4 -156.4968853 -0.345496E-01 0.190E+00 0.72 1.0 T 5 -156.2869839 0.209901E+00 0.223E+00 0.19 1.0 T 6 -156.4912354 -0.204252E+00 0.121E+00 0.41 1.0 T 7 -156.4996024 -0.836694E-02 0.580E-01 0.50 1.0 T 8 -156.5135489 -0.139465E-01 0.306E-01 0.26 1.0 T 9 -156.5152578 -0.170887E-02 0.149E-01 0.17 1.0 T 10 -156.5150065 0.251266E-03 0.138E-01 0.20 1.0 T 11 -156.5156844 -0.677936E-03 0.581E-02 0.16 1.0 T 12 -156.5156720 0.124824E-04 0.579E-02 0.14 1.0 T 13 -156.5156627 0.930182E-05 0.570E-02 0.18 1.0 T 14 -156.5157544 -0.917372E-04 0.198E-02 0.15 1.0 T 15 -156.5157709 -0.165425E-04 0.110E-02 0.16 1.0 T 16 -156.5157716 -0.642064E-06 0.843E-03 0.16 1.2 T 17 -156.5157742 -0.262340E-05 0.129E-03 0.16 7.8 T 18 -156.5157742 -0.856147E-08 0.151E-03 0.16 6.7 T 19 -156.5157743 -0.615823E-07 0.983E-04 0.16 10.3 T 20 -156.5157743 -0.348326E-07 0.273E-04 0.16 37.1 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7810067 -21.2523 ... ... ... ... 135 2.0000 -0.4201161 -11.4319 136 2.0000 -0.4160908 -11.3224 137 2.0000 -0.4124972 -11.2246 138 2.0000 -0.4122429 -11.2177 139 2.0000 -0.4030327 -10.9671 140 2.0000 -0.3954331 -10.7603 141 0.9398 -0.3463449 -9.4245 (HOMO) 142 0.0365 -0.3406248 -9.2689 (LUMO) 143 0.0236 -0.3401983 -9.2573 144 0.0000 -0.3320984 -9.0369 145 -0.3184747 -8.6661 146 -0.3089895 -8.4080 ... ... ... 265 1.7835795 48.5337 ------------------------------------------------------------- HL-Gap 0.0057201 Eh 0.1557 eV Fermi-level -0.3573124 Eh -9.7230 eV SCC (total) 0 d, 0 h, 0 min, 0.414 sec SCC setup ... 0 min, 0.003 sec ( 0.609%) Dispersion ... 0 min, 0.002 sec ( 0.487%) classical contributions ... 0 min, 0.000 sec ( 0.058%) integral evaluation ... 0 min, 0.011 sec ( 2.631%) iterations ... 0 min, 0.358 sec ( 86.489%) molecular gradient ... 0 min, 0.039 sec ( 9.428%) printout ... 0 min, 0.001 sec ( 0.278%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.631163133886 Eh :: :: total w/o Gsasa/hb -154.587956227645 Eh :: :: gradient norm 0.100236692498 Eh/a0 :: :: HOMO-LUMO gap 0.155651835899 eV :: ::.................................................:: :: SCC energy -156.515774303102 Eh :: :: -> isotropic ES 0.246887767703 Eh :: :: -> anisotropic ES -0.005444561379 Eh :: :: -> anisotropic XC 0.111402494388 Eh :: :: -> dispersion -0.143620052569 Eh :: :: -> Gsolv -0.101610698123 Eh :: :: -> Gelec -0.058403791882 Eh :: :: -> Gsasa -0.047730786113 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.875989110921 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9891239958572187E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010120 0.010165 0.010201 0.010390 0.010469 0.010630 0.010720 0.010807 0.010923 0.011111 0.011311 Highest eigenvalues 2.156009 2.164016 2.165525 2.203864 2.212995 2.223878 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.5157743 -0.156516E+03 0.203E-04 0.16 0.0 T 2 -156.5157743 0.352143E-07 0.107E-03 0.16 9.4 T 3 -156.5157743 -0.364327E-07 0.114E-04 0.16 88.5 T 4 -156.5157743 -0.684850E-09 0.274E-05 0.16 368.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -154.6311631 Eh change -0.3565390E-08 Eh gradient norm : 0.1002387 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3351881 α lambda -0.2016691E-01 maximum displ.: 0.0910429 α in ANC's #65, #181, #68, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.6173264 -0.156617E+03 0.154E-01 0.14 0.0 T 2 -156.6156254 0.170095E-02 0.260E-01 0.27 1.0 T 3 -156.6178251 -0.219964E-02 0.833E-02 0.16 1.0 T 4 -156.6171610 0.664132E-03 0.104E-01 0.12 1.0 T 5 -156.6173514 -0.190489E-03 0.111E-01 0.21 1.0 T 6 -156.6178183 -0.466864E-03 0.313E-02 0.17 1.0 T 7 -156.6178548 -0.365171E-04 0.151E-02 0.15 1.0 T 8 -156.6178561 -0.129640E-05 0.112E-02 0.16 1.0 T 9 -156.6178604 -0.423904E-05 0.437E-03 0.16 2.3 T 10 -156.6178605 -0.193767E-06 0.337E-03 0.16 3.0 T 11 -156.6178607 -0.183587E-06 0.182E-03 0.16 5.5 T 12 -156.6178609 -0.120988E-06 0.451E-04 0.16 22.4 T 13 -156.6178609 -0.794657E-08 0.152E-04 0.16 66.6 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.032 sec * total energy : -154.6448112 Eh change -0.1364810E-01 Eh gradient norm : 0.0372126 Eh/α predicted -0.1121843E-01 ( -17.80%) displ. norm : 0.3498907 α lambda -0.5939703E-02 maximum displ.: 0.1286324 α in ANC's #60, #65, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.6714602 -0.156671E+03 0.146E-01 0.13 0.0 T 2 -156.6692236 0.223657E-02 0.340E-01 0.30 1.0 T 3 -156.6718421 -0.261845E-02 0.751E-02 0.19 1.0 T 4 -156.6669341 0.490796E-02 0.324E-01 0.08 1.0 T 5 -156.6715608 -0.462670E-02 0.924E-02 0.12 1.0 T 6 -156.6720722 -0.511348E-03 0.240E-02 0.16 1.0 T 7 -156.6720848 -0.126368E-04 0.185E-02 0.16 1.0 T 8 -156.6720985 -0.137229E-04 0.806E-03 0.16 1.3 T 9 -156.6720991 -0.596151E-06 0.507E-03 0.16 2.0 T 10 -156.6720993 -0.209909E-06 0.388E-03 0.16 2.6 T 11 -156.6721000 -0.657364E-06 0.103E-03 0.16 9.8 T 12 -156.6721000 -0.113849E-07 0.805E-04 0.16 12.5 T 13 -156.6721000 -0.218922E-07 0.262E-04 0.16 38.6 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.039 sec * total energy : -154.6480499 Eh change -0.3238711E-02 Eh gradient norm : 0.0132220 Eh/α predicted -0.3337474E-02 ( 3.05%) displ. norm : 0.3135091 α lambda -0.1890976E-02 maximum displ.: 0.0945860 α in ANC's #23, #22, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.6776748 -0.156678E+03 0.112E-01 0.13 0.0 T 2 -156.6754862 0.218860E-02 0.321E-01 0.30 1.0 T 3 -156.6777283 -0.224212E-02 0.941E-02 0.20 1.0 T 4 -156.6762206 0.150770E-02 0.209E-01 0.10 1.0 T 5 -156.6781006 -0.188000E-02 0.446E-02 0.15 1.0 T 6 -156.6781262 -0.255689E-04 0.171E-02 0.16 1.0 T 7 -156.6781224 0.370685E-05 0.205E-02 0.16 1.0 T 8 -156.6781345 -0.120216E-04 0.114E-02 0.16 1.0 T 9 -156.6781385 -0.402555E-05 0.523E-03 0.15 1.9 T 10 -156.6781396 -0.112465E-05 0.951E-04 0.15 10.6 T 11 -156.6781396 -0.194423E-07 0.796E-04 0.15 12.7 T 12 -156.6781397 -0.166157E-07 0.229E-04 0.15 44.2 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.033 sec * total energy : -154.6488943 Eh change -0.8443817E-03 Eh gradient norm : 0.0144059 Eh/α predicted -0.1038513E-02 ( 22.99%) displ. norm : 0.2617488 α lambda -0.1092766E-02 maximum displ.: 0.1057703 α in ANC's #17, #12, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.6728882 -0.156673E+03 0.968E-02 0.12 0.0 T 2 -156.6707251 0.216311E-02 0.319E-01 0.27 1.0 T 3 -156.6727907 -0.206562E-02 0.102E-01 0.19 1.0 T 4 -156.6716292 0.116148E-02 0.190E-01 0.10 1.0 T 5 -156.6732125 -0.158324E-02 0.379E-02 0.14 1.0 T 6 -156.6731643 0.481757E-04 0.373E-02 0.16 1.0 T 7 -156.6731826 -0.183280E-04 0.329E-02 0.16 1.0 T 8 -156.6732163 -0.336677E-04 0.164E-02 0.15 1.0 T 9 -156.6732262 -0.987735E-05 0.471E-03 0.14 2.1 T 10 -156.6732271 -0.931763E-06 0.172E-03 0.14 5.9 T 11 -156.6732272 -0.855177E-07 0.364E-04 0.14 27.8 T 12 -156.6732272 -0.272456E-08 0.200E-04 0.14 50.4 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.052 sec * total energy : -154.6497028 Eh change -0.8084555E-03 Eh gradient norm : 0.0075976 Eh/α predicted -0.5838201E-03 ( -27.79%) displ. norm : 0.4227780 α lambda -0.9178922E-03 maximum displ.: 0.1905800 α in ANC's #17, #12, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.6671310 -0.156667E+03 0.103E-01 0.12 0.0 T 2 -156.6651678 0.196329E-02 0.298E-01 0.24 1.0 T 3 -156.6672172 -0.204949E-02 0.649E-02 0.15 1.0 T 4 -156.6668899 0.327328E-03 0.103E-01 0.11 1.0 T 5 -156.6667363 0.153655E-03 0.132E-01 0.18 1.0 T 6 -156.6673073 -0.571008E-03 0.308E-02 0.15 1.0 T 7 -156.6673481 -0.407755E-04 0.856E-03 0.14 1.2 T 8 -156.6673490 -0.945317E-06 0.783E-03 0.14 1.3 T 9 -156.6673511 -0.212661E-05 0.324E-03 0.14 3.1 T 10 -156.6673515 -0.408190E-06 0.113E-03 0.14 8.9 T 11 -156.6673516 -0.292753E-07 0.791E-04 0.14 12.8 T 12 -156.6673516 -0.220573E-07 0.280E-04 0.14 36.1 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.045 sec * total energy : -154.6503860 Eh change -0.6832015E-03 Eh gradient norm : 0.0067515 Eh/α predicted -0.5409849E-03 ( -20.82%) displ. norm : 0.4828733 α lambda -0.7272166E-03 maximum displ.: 0.2280941 α in ANC's #17, #12, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.6657544 -0.156666E+03 0.933E-02 0.12 0.0 T 2 -156.6645997 0.115467E-02 0.222E-01 0.19 1.0 T 3 -156.6657723 -0.117256E-02 0.886E-02 0.12 1.0 T 4 -156.6658278 -0.555341E-04 0.547E-02 0.14 1.0 T 5 -156.6654208 0.406954E-03 0.104E-01 0.11 1.0 T 6 -156.6657858 -0.364959E-03 0.368E-02 0.14 1.0 T 7 -156.6658412 -0.553607E-04 0.126E-02 0.13 1.0 T 8 -156.6658467 -0.552751E-05 0.143E-03 0.13 7.1 T 9 -156.6658467 -0.508672E-08 0.117E-03 0.13 8.6 T 10 -156.6658467 0.253091E-07 0.121E-03 0.13 8.3 T 11 -156.6658467 -0.438611E-07 0.207E-04 0.13 48.8 T 12 -156.6658467 0.285127E-08 0.363E-04 0.13 27.8 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.046 sec * total energy : -154.6509649 Eh change -0.5789305E-03 Eh gradient norm : 0.0079141 Eh/α predicted -0.4483932E-03 ( -22.55%) displ. norm : 0.5171810 α lambda -0.7114746E-03 maximum displ.: 0.2464657 α in ANC's #17, #12, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.6682631 -0.156668E+03 0.936E-02 0.13 0.0 T 2 -156.6680141 0.249046E-03 0.188E-01 0.11 1.0 T 3 -156.6680712 -0.571757E-04 0.946E-02 0.15 1.0 T 4 -156.6680661 0.511237E-05 0.957E-02 0.11 1.0 T 5 -156.6682873 -0.221223E-03 0.133E-02 0.13 1.0 T 6 -156.6682849 0.245574E-05 0.152E-02 0.13 1.0 T 7 -156.6682941 -0.919277E-05 0.689E-03 0.13 1.5 T 8 -156.6682960 -0.193685E-05 0.104E-03 0.13 9.7 T 9 -156.6682959 0.156022E-06 0.197E-03 0.13 5.1 T 10 -156.6682960 -0.162451E-06 0.422E-04 0.13 24.0 T 11 -156.6682960 -0.186907E-08 0.315E-04 0.13 32.1 T SCC iter. ... 0 min, 0.304 sec gradient ... 0 min, 0.037 sec * total energy : -154.6515295 Eh change -0.5646111E-03 Eh gradient norm : 0.0067333 Eh/α predicted -0.4508914E-03 ( -20.14%) displ. norm : 0.5093729 α lambda -0.6056197E-03 maximum displ.: 0.2299715 α in ANC's #17, #12, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.6727943 -0.156673E+03 0.979E-02 0.14 0.0 T 2 -156.6687895 0.400475E-02 0.425E-01 0.08 1.0 T 3 -156.6724236 -0.363401E-02 0.133E-01 0.16 1.0 T 4 -156.6728682 -0.444612E-03 0.333E-02 0.13 1.0 T 5 -156.6727101 0.158117E-03 0.620E-02 0.12 1.0 T 6 -156.6728434 -0.133318E-03 0.238E-02 0.14 1.0 T 7 -156.6728716 -0.282377E-04 0.335E-03 0.13 3.0 T 8 -156.6728716 -0.292999E-07 0.199E-03 0.13 5.1 T 9 -156.6728718 -0.173448E-06 0.657E-04 0.13 15.4 T 10 -156.6728718 -0.133564E-07 0.449E-04 0.13 22.5 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.046 sec * total energy : -154.6519868 Eh change -0.4572565E-03 Eh gradient norm : 0.0049309 Eh/α predicted -0.3813776E-03 ( -16.59%) displ. norm : 0.4570237 α lambda -0.4058925E-03 maximum displ.: 0.1866125 α in ANC's #17, #12, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.6755354 -0.156676E+03 0.822E-02 0.14 0.0 T 2 -156.6716323 0.390306E-02 0.404E-01 0.08 1.0 T 3 -156.6753316 -0.369931E-02 0.107E-01 0.15 1.0 T 4 -156.6755999 -0.268231E-03 0.258E-02 0.13 1.0 T 5 -156.6755425 0.573323E-04 0.389E-02 0.12 1.0 T 6 -156.6755987 -0.561100E-04 0.102E-02 0.13 1.0 T 7 -156.6756032 -0.457753E-05 0.230E-03 0.13 4.4 T 8 -156.6756032 0.638560E-07 0.194E-03 0.13 5.2 T 9 -156.6756033 -0.173536E-06 0.822E-04 0.13 12.3 T 10 -156.6756034 -0.249906E-07 0.306E-04 0.13 33.0 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.033 sec * total energy : -154.6522969 Eh change -0.3101244E-03 Eh gradient norm : 0.0044434 Eh/α predicted -0.2453375E-03 ( -20.89%) displ. norm : 0.4333984 α lambda -0.3383826E-03 maximum displ.: 0.1636103 α in ANC's #1, #17, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.6764597 -0.156676E+03 0.682E-02 0.14 0.0 T 2 -156.6743586 0.210114E-02 0.298E-01 0.09 1.0 T 3 -156.6763278 -0.196923E-02 0.904E-02 0.15 1.0 T 4 -156.6765017 -0.173857E-03 0.230E-02 0.13 1.0 T 5 -156.6764847 0.170235E-04 0.231E-02 0.13 1.0 T 6 -156.6765032 -0.185677E-04 0.523E-03 0.13 1.9 T 7 -156.6765035 -0.283888E-06 0.179E-03 0.13 5.6 T 8 -156.6765035 -0.176979E-07 0.120E-03 0.13 8.4 T 9 -156.6765035 0.139294E-07 0.129E-03 0.13 7.9 T 10 -156.6765036 -0.860569E-07 0.169E-04 0.13 59.7 T 11 -156.6765036 0.179676E-08 0.319E-04 0.13 31.7 T SCC iter. ... 0 min, 0.305 sec gradient ... 0 min, 0.047 sec * total energy : -154.6525663 Eh change -0.2693678E-03 Eh gradient norm : 0.0041978 Eh/α predicted -0.2009758E-03 ( -25.39%) displ. norm : 0.4633260 α lambda -0.3458871E-03 maximum displ.: 0.1953479 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.6754715 -0.156675E+03 0.638E-02 0.14 0.0 T 2 -156.6746366 0.834906E-03 0.196E-01 0.11 1.0 T 3 -156.6753211 -0.684494E-03 0.914E-02 0.15 1.0 T 4 -156.6754958 -0.174719E-03 0.271E-02 0.13 1.0 T 5 -156.6754911 0.475576E-05 0.157E-02 0.13 1.0 T 6 -156.6754973 -0.625363E-05 0.452E-03 0.13 2.2 T 7 -156.6754974 -0.965994E-07 0.173E-03 0.13 5.8 T 8 -156.6754975 -0.367961E-07 0.102E-03 0.13 9.9 T 9 -156.6754975 -0.229408E-07 0.701E-04 0.13 14.4 T 10 -156.6754975 -0.103521E-07 0.321E-04 0.13 31.5 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.046 sec * total energy : -154.6528437 Eh change -0.2774658E-03 Eh gradient norm : 0.0041195 Eh/α predicted -0.2100701E-03 ( -24.29%) displ. norm : 0.4925972 α lambda -0.3309174E-03 maximum displ.: 0.2223807 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.6734479 -0.156673E+03 0.632E-02 0.14 0.0 T 2 -156.6732122 0.235683E-03 0.118E-01 0.12 1.0 T 3 -156.6732691 -0.568788E-04 0.934E-02 0.15 1.0 T 4 -156.6734517 -0.182564E-03 0.391E-02 0.13 1.0 T 5 -156.6734616 -0.994734E-05 0.969E-03 0.13 1.0 T 6 -156.6734627 -0.105744E-05 0.390E-03 0.13 2.6 T 7 -156.6734628 -0.148550E-06 0.146E-03 0.13 6.9 T 8 -156.6734629 -0.236077E-07 0.103E-03 0.13 9.8 T 9 -156.6734629 -0.100289E-07 0.480E-04 0.13 21.1 T 10 -156.6734629 -0.263941E-08 0.238E-04 0.13 42.4 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.040 sec * total energy : -154.6531080 Eh change -0.2642233E-03 Eh gradient norm : 0.0042034 Eh/α predicted -0.2056083E-03 ( -22.18%) displ. norm : 0.4954197 α lambda -0.3014968E-03 maximum displ.: 0.2342857 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.6722281 -0.156672E+03 0.615E-02 0.13 0.0 T 2 -156.6721834 0.446942E-04 0.805E-02 0.12 1.0 T 3 -156.6721471 0.363320E-04 0.658E-02 0.14 1.0 T 4 -156.6720731 0.739790E-04 0.864E-02 0.12 1.0 T 5 -156.6722309 -0.157822E-03 0.144E-02 0.13 1.0 T 6 -156.6722379 -0.703479E-05 0.368E-03 0.13 2.7 T 7 -156.6722381 -0.197813E-06 0.135E-03 0.13 7.5 T 8 -156.6722381 -0.667390E-08 0.122E-03 0.13 8.3 T 9 -156.6722382 -0.765473E-08 0.318E-04 0.13 31.7 T 10 -156.6722382 -0.174978E-08 0.152E-04 0.13 66.6 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.036 sec * total energy : -154.6533593 Eh change -0.2513521E-03 Eh gradient norm : 0.0041928 Eh/α predicted -0.1877494E-03 ( -25.30%) displ. norm : 0.5422699 α lambda -0.3235330E-03 maximum displ.: 0.2632682 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.6723500 -0.156672E+03 0.653E-02 0.13 0.0 T 2 -156.6722592 0.907753E-04 0.873E-02 0.12 1.0 T 3 -156.6721670 0.921587E-04 0.922E-02 0.15 1.0 T 4 -156.6722914 -0.124333E-03 0.671E-02 0.12 1.0 T 5 -156.6723537 -0.623702E-04 0.147E-02 0.13 1.0 T 6 -156.6723611 -0.732029E-05 0.401E-03 0.13 2.5 T 7 -156.6723612 -0.144481E-06 0.164E-03 0.13 6.1 T 8 -156.6723613 -0.436356E-07 0.118E-03 0.13 8.5 T 9 -156.6723613 -0.677076E-08 0.389E-04 0.13 25.9 T 10 -156.6723613 -0.210201E-08 0.141E-04 0.13 71.8 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.033 sec * total energy : -154.6536308 Eh change -0.2714947E-03 Eh gradient norm : 0.0040476 Eh/α predicted -0.2093366E-03 ( -22.89%) displ. norm : 0.5672322 α lambda -0.3353021E-03 maximum displ.: 0.2799987 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.6735930 -0.156674E+03 0.702E-02 0.13 0.0 T 2 -156.6734047 0.188302E-03 0.114E-01 0.11 1.0 T 3 -156.6733707 0.340534E-04 0.101E-01 0.15 1.0 T 4 -156.6735404 -0.169733E-03 0.654E-02 0.12 1.0 T 5 -156.6736034 -0.630087E-04 0.106E-02 0.13 1.0 T 6 -156.6736065 -0.312366E-05 0.489E-03 0.13 2.1 T 7 -156.6736067 -0.108638E-06 0.172E-03 0.13 5.9 T 8 -156.6736067 -0.292880E-08 0.146E-03 0.13 6.9 T 9 -156.6736067 -0.605988E-07 0.560E-04 0.13 18.0 T 10 -156.6736067 -0.465056E-08 0.158E-04 0.13 64.0 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.040 sec * total energy : -154.6539124 Eh change -0.2815556E-03 Eh gradient norm : 0.0052663 Eh/α predicted -0.2215975E-03 ( -21.30%) displ. norm : 0.6109629 α lambda -0.3603545E-03 maximum displ.: 0.3027962 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.6766089 -0.156677E+03 0.765E-02 0.13 0.0 T 2 -156.6756788 0.930072E-03 0.192E-01 0.09 1.0 T 3 -156.6764824 -0.803551E-03 0.905E-02 0.14 1.0 T 4 -156.6766194 -0.137021E-03 0.565E-02 0.13 1.0 T 5 -156.6766205 -0.114870E-05 0.217E-02 0.13 1.0 T 6 -156.6766345 -0.139941E-04 0.657E-03 0.12 1.5 T 7 -156.6766349 -0.419011E-06 0.290E-03 0.12 3.5 T 8 -156.6766352 -0.248564E-06 0.689E-04 0.12 14.7 T 9 -156.6766352 -0.409463E-08 0.649E-04 0.12 15.6 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.051 sec * total energy : -154.6541877 Eh change -0.2753549E-03 Eh gradient norm : 0.0060524 Eh/α predicted -0.2474343E-03 ( -10.14%) displ. norm : 0.6415792 α lambda -0.3731626E-03 maximum displ.: 0.3125014 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.6748837 -0.156675E+03 0.942E-02 0.13 0.0 T 2 -156.6739054 0.978361E-03 0.235E-01 0.09 1.0 T 3 -156.6745105 -0.605130E-03 0.130E-01 0.15 1.0 T 4 -156.6748717 -0.361157E-03 0.618E-02 0.12 1.0 T 5 -156.6749139 -0.422647E-04 0.117E-02 0.12 1.0 T 6 -156.6749164 -0.247149E-05 0.647E-03 0.12 1.6 T 7 -156.6749165 -0.143038E-06 0.221E-03 0.12 4.6 T 8 -156.6749165 0.469432E-07 0.244E-03 0.12 4.1 T 9 -156.6749166 -0.157411E-06 0.925E-04 0.12 10.9 T 10 -156.6749167 -0.610140E-08 0.452E-04 0.12 22.3 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.043 sec * total energy : -154.6544440 Eh change -0.2562502E-03 Eh gradient norm : 0.0076719 Eh/α predicted -0.2633846E-03 ( 2.78%) displ. norm : 0.4992317 α lambda -0.2867139E-03 maximum displ.: 0.2443338 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.6780303 -0.156678E+03 0.679E-02 0.12 0.0 T 2 -156.6777175 0.312804E-03 0.129E-01 0.10 1.0 T 3 -156.6778449 -0.127472E-03 0.951E-02 0.14 1.0 T 4 -156.6780142 -0.169250E-03 0.555E-02 0.12 1.0 T 5 -156.6780351 -0.209564E-04 0.177E-02 0.13 1.0 T 6 -156.6780448 -0.964821E-05 0.425E-03 0.12 2.4 T 7 -156.6780447 0.715024E-07 0.284E-03 0.12 3.6 T 8 -156.6780448 -0.474462E-07 0.242E-03 0.12 4.2 T 9 -156.6780450 -0.188471E-06 0.735E-04 0.12 13.7 T 10 -156.6780450 -0.171028E-07 0.224E-04 0.12 45.1 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.033 sec * total energy : -154.6546700 Eh change -0.2260044E-03 Eh gradient norm : 0.0055237 Eh/α predicted -0.1790879E-03 ( -20.76%) displ. norm : 0.5708900 α lambda -0.3140056E-03 maximum displ.: 0.2624772 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.6754971 -0.156675E+03 0.783E-02 0.12 0.0 T 2 -156.6752823 0.214738E-03 0.117E-01 0.11 1.0 T 3 -156.6752013 0.810282E-04 0.119E-01 0.14 1.0 T 4 -156.6754586 -0.257260E-03 0.664E-02 0.11 1.0 T 5 -156.6754958 -0.372164E-04 0.247E-02 0.13 1.0 T 6 -156.6755142 -0.184051E-04 0.518E-03 0.12 1.9 T 7 -156.6755138 0.420781E-06 0.503E-03 0.12 2.0 T 8 -156.6755142 -0.424353E-06 0.333E-03 0.12 3.0 T 9 -156.6755145 -0.301972E-06 0.147E-03 0.12 6.9 T 10 -156.6755146 -0.904844E-07 0.519E-04 0.12 19.5 T 11 -156.6755146 -0.105284E-07 0.122E-04 0.12 82.6 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.033 sec * total energy : -154.6548877 Eh change -0.2177371E-03 Eh gradient norm : 0.0040906 Eh/α predicted -0.2081776E-03 ( -4.39%) displ. norm : 0.4263918 α lambda -0.2429784E-03 maximum displ.: 0.2115886 α in ANC's #3, #1, #9, ... * RMSD in coord.: 0.7576056 α energy gain -0.2372458E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9633973038663042E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010156 0.010227 0.010252 0.010369 0.010524 0.010668 0.010814 0.010928 0.011072 0.011220 0.011379 Highest eigenvalues 2.267843 2.268263 2.272524 2.295634 2.301885 2.305912 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.6789703 -0.156679E+03 0.685E-02 0.11 0.0 T 2 -156.6785772 0.393034E-03 0.131E-01 0.14 1.0 T 3 -156.6788078 -0.230585E-03 0.961E-02 0.11 1.0 T 4 -156.6789812 -0.173347E-03 0.504E-02 0.12 1.0 T 5 -156.6789874 -0.620828E-05 0.126E-02 0.12 1.0 T 6 -156.6789922 -0.483677E-05 0.425E-03 0.12 2.4 T 7 -156.6789925 -0.304470E-06 0.176E-03 0.12 5.7 T 8 -156.6789925 -0.970886E-08 0.164E-03 0.12 6.1 T 9 -156.6789926 -0.664574E-07 0.965E-04 0.12 10.5 T 10 -156.6789926 -0.322406E-07 0.436E-04 0.12 23.1 T SCC iter. ... 0 min, 0.271 sec gradient ... 0 min, 0.033 sec * total energy : -154.6550569 Eh change -0.1691604E-03 Eh gradient norm : 0.0050346 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0681329 α lambda -0.9617380E-04 maximum displ.: 0.0388600 α in ANC's #3, #10, #29, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.6783605 -0.156678E+03 0.198E-02 0.11 0.0 T 2 -156.6780819 0.278639E-03 0.103E-01 0.14 1.0 T 3 -156.6783664 -0.284463E-03 0.105E-02 0.12 1.0 T 4 -156.6783522 0.141447E-04 0.216E-02 0.11 1.0 T 5 -156.6783698 -0.175915E-04 0.291E-03 0.12 3.5 T 6 -156.6783697 0.127410E-06 0.292E-03 0.12 3.5 T 7 -156.6783700 -0.324384E-06 0.633E-04 0.12 16.0 T 8 -156.6783700 -0.118701E-07 0.213E-04 0.12 47.5 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.051 sec * total energy : -154.6551377 Eh change -0.8082050E-04 Eh gradient norm : 0.0024367 Eh/α predicted -0.4878361E-04 ( -39.64%) displ. norm : 0.2033482 α lambda -0.1833419E-03 maximum displ.: 0.1154073 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.6771210 -0.156677E+03 0.548E-02 0.11 0.0 T 2 -156.6757363 0.138473E-02 0.243E-01 0.17 1.0 T 3 -156.6771564 -0.142016E-02 0.314E-02 0.12 1.0 T 4 -156.6770451 0.111302E-03 0.620E-02 0.10 1.0 T 5 -156.6771740 -0.128831E-03 0.177E-02 0.12 1.0 T 6 -156.6771870 -0.130475E-04 0.415E-03 0.12 2.4 T 7 -156.6771873 -0.299637E-06 0.116E-03 0.12 8.7 T 8 -156.6771873 -0.273454E-08 0.816E-04 0.12 12.4 T 9 -156.6771873 -0.195410E-07 0.326E-04 0.12 31.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.040 sec * total energy : -154.6552620 Eh change -0.1242803E-03 Eh gradient norm : 0.0033262 Eh/α predicted -0.9546279E-04 ( -23.19%) displ. norm : 0.1802275 α lambda -0.9270942E-04 maximum displ.: 0.1075079 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.6768400 -0.156677E+03 0.379E-02 0.11 0.0 T 2 -156.6762809 0.559047E-03 0.151E-01 0.15 1.0 T 3 -156.6768582 -0.577306E-03 0.209E-02 0.11 1.0 T 4 -156.6768556 0.263129E-05 0.214E-02 0.11 1.0 T 5 -156.6768579 -0.229452E-05 0.877E-03 0.11 1.2 T 6 -156.6768599 -0.203889E-05 0.216E-03 0.11 4.7 T 7 -156.6768600 -0.104373E-06 0.672E-04 0.11 15.0 T 8 -156.6768600 0.597603E-08 0.431E-04 0.11 23.4 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.036 sec * total energy : -154.6553368 Eh change -0.7482435E-04 Eh gradient norm : 0.0046214 Eh/α predicted -0.4786074E-04 ( -36.04%) displ. norm : 0.2417199 α lambda -0.1211178E-03 maximum displ.: 0.1429442 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.6770764 -0.156677E+03 0.437E-02 0.11 0.0 T 2 -156.6767330 0.343368E-03 0.123E-01 0.14 1.0 T 3 -156.6770570 -0.323993E-03 0.420E-02 0.11 1.0 T 4 -156.6770786 -0.216192E-04 0.334E-02 0.12 1.0 T 5 -156.6770870 -0.841159E-05 0.906E-03 0.11 1.1 T 6 -156.6770891 -0.213106E-05 0.277E-03 0.11 3.7 T 7 -156.6770892 -0.100197E-06 0.182E-03 0.11 5.5 T 8 -156.6770893 -0.733047E-07 0.594E-04 0.11 17.0 T 9 -156.6770893 -0.142684E-07 0.441E-04 0.11 22.9 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.037 sec * total energy : -154.6554381 Eh change -0.1013406E-03 Eh gradient norm : 0.0041492 Eh/α predicted -0.6409890E-04 ( -36.75%) displ. norm : 0.3129753 α lambda -0.1488402E-03 maximum displ.: 0.1874987 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.6778213 -0.156678E+03 0.522E-02 0.11 0.0 T 2 -156.6778172 0.406737E-05 0.532E-02 0.11 1.0 T 3 -156.6778190 -0.176475E-05 0.346E-02 0.12 1.0 T 4 -156.6775631 0.255877E-03 0.102E-01 0.10 1.0 T 5 -156.6778133 -0.250171E-03 0.201E-02 0.12 1.0 T 6 -156.6778264 -0.130657E-04 0.273E-03 0.11 3.7 T 7 -156.6778264 -0.482866E-07 0.135E-03 0.11 7.5 T 8 -156.6778263 0.709460E-07 0.173E-03 0.11 5.9 T 9 -156.6778265 -0.111964E-06 0.386E-04 0.11 26.2 T 10 -156.6778265 -0.519748E-09 0.291E-04 0.11 34.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.045 sec * total energy : -154.6555551 Eh change -0.1169652E-03 Eh gradient norm : 0.0026357 Eh/α predicted -0.8171732E-04 ( -30.14%) displ. norm : 0.3133226 α lambda -0.1209451E-03 maximum displ.: 0.1910743 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.6783415 -0.156678E+03 0.504E-02 0.12 0.0 T 2 -156.6781528 0.188690E-03 0.898E-02 0.10 1.0 T 3 -156.6781980 -0.452138E-04 0.818E-02 0.13 1.0 T 4 -156.6783442 -0.146245E-03 0.372E-02 0.12 1.0 T 5 -156.6783446 -0.346005E-06 0.125E-02 0.12 1.0 T 6 -156.6783494 -0.486504E-05 0.367E-03 0.11 2.8 T 7 -156.6783498 -0.325343E-06 0.101E-03 0.12 10.0 T 8 -156.6783498 0.870332E-08 0.911E-04 0.12 11.1 T 9 -156.6783498 -0.180416E-07 0.495E-04 0.11 20.4 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.032 sec * total energy : -154.6556481 Eh change -0.9302751E-04 Eh gradient norm : 0.0024034 Eh/α predicted -0.6640979E-04 ( -28.61%) displ. norm : 0.2663337 α lambda -0.9320064E-04 maximum displ.: 0.1662105 α in ANC's #3, #10, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.6789785 -0.156679E+03 0.445E-02 0.12 0.0 T 2 -156.6782877 0.690808E-03 0.160E-01 0.09 1.0 T 3 -156.6789614 -0.673698E-03 0.436E-02 0.12 1.0 T 4 -156.6789912 -0.297322E-04 0.280E-02 0.12 1.0 T 5 -156.6789873 0.389465E-05 0.134E-02 0.12 1.0 T 6 -156.6789935 -0.624898E-05 0.257E-03 0.12 3.9 T 7 -156.6789935 -0.536164E-08 0.127E-03 0.12 8.0 T 8 -156.6789935 -0.121460E-07 0.102E-03 0.12 9.9 T 9 -156.6789936 -0.366379E-07 0.345E-04 0.12 29.3 T 10 -156.6789936 -0.150146E-08 0.135E-04 0.12 75.0 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.039 sec * total energy : -154.6557250 Eh change -0.7690442E-04 Eh gradient norm : 0.0028258 Eh/α predicted -0.4990753E-04 ( -35.10%) displ. norm : 0.2718091 α lambda -0.1024995E-03 maximum displ.: 0.1706928 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.6795156 -0.156680E+03 0.405E-02 0.12 0.0 T 2 -156.6788648 0.650791E-03 0.154E-01 0.09 1.0 T 3 -156.6795154 -0.650576E-03 0.308E-02 0.12 1.0 T 4 -156.6795228 -0.747501E-05 0.309E-02 0.12 1.0 T 5 -156.6795252 -0.238228E-05 0.102E-02 0.12 1.0 T 6 -156.6795291 -0.392059E-05 0.239E-03 0.12 4.2 T 7 -156.6795292 -0.598704E-07 0.107E-03 0.12 9.4 T 8 -156.6795292 -0.128451E-07 0.635E-04 0.12 15.9 T 9 -156.6795292 -0.102257E-07 0.354E-04 0.12 28.5 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.035 sec * total energy : -154.6558138 Eh change -0.8877390E-04 Eh gradient norm : 0.0028708 Eh/α predicted -0.5503948E-04 ( -38.00%) displ. norm : 0.3519266 α lambda -0.1343178E-03 maximum displ.: 0.2193439 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.6794287 -0.156679E+03 0.446E-02 0.12 0.0 T 2 -156.6791552 0.273463E-03 0.105E-01 0.10 1.0 T 3 -156.6793836 -0.228429E-03 0.492E-02 0.12 1.0 T 4 -156.6794314 -0.477470E-04 0.237E-02 0.12 1.0 T 5 -156.6794337 -0.229955E-05 0.953E-03 0.12 1.1 T 6 -156.6794368 -0.314406E-05 0.169E-03 0.12 6.0 T 7 -156.6794367 0.953526E-07 0.204E-03 0.12 4.9 T 8 -156.6794368 -0.121768E-06 0.820E-04 0.12 12.3 T 9 -156.6794369 -0.143638E-07 0.465E-04 0.12 21.7 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.044 sec * total energy : -154.6559294 Eh change -0.1156251E-03 Eh gradient norm : 0.0027717 Eh/α predicted -0.7547724E-04 ( -34.72%) displ. norm : 0.4110895 α lambda -0.1451616E-03 maximum displ.: 0.2557084 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.6788077 -0.156679E+03 0.472E-02 0.11 0.0 T 2 -156.6788065 0.119872E-05 0.319E-02 0.12 1.0 T 3 -156.6786204 0.186077E-03 0.842E-02 0.10 1.0 T 4 -156.6787419 -0.121427E-03 0.620E-02 0.12 1.0 T 5 -156.6788110 -0.690868E-04 0.459E-03 0.12 2.2 T 6 -156.6788109 0.895390E-07 0.377E-03 0.12 2.7 T 7 -156.6788113 -0.389239E-06 0.225E-03 0.11 4.5 T 8 -156.6788114 -0.175552E-06 0.430E-04 0.11 23.5 T 9 -156.6788114 0.234358E-07 0.866E-04 0.12 11.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.037 sec * total energy : -154.6560524 Eh change -0.1229634E-03 Eh gradient norm : 0.0026432 Eh/α predicted -0.8484719E-04 ( -31.00%) displ. norm : 0.4025522 α lambda -0.1313646E-03 maximum displ.: 0.2522663 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.6784268 -0.156678E+03 0.471E-02 0.11 0.0 T 2 -156.6782239 0.202894E-03 0.930E-02 0.13 1.0 T 3 -156.6783628 -0.138928E-03 0.594E-02 0.11 1.0 T 4 -156.6784323 -0.694135E-04 0.344E-02 0.11 1.0 T 5 -156.6784325 -0.208165E-06 0.101E-02 0.11 1.0 T 6 -156.6784350 -0.256973E-05 0.564E-03 0.11 1.8 T 7 -156.6784364 -0.132843E-05 0.154E-03 0.11 6.6 T 8 -156.6784364 -0.546228E-07 0.866E-04 0.11 11.7 T 9 -156.6784364 -0.205277E-07 0.428E-04 0.11 23.6 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.044 sec * total energy : -154.6561657 Eh change -0.1133324E-03 Eh gradient norm : 0.0024453 Eh/α predicted -0.7633178E-04 ( -32.65%) displ. norm : 0.3917071 α lambda -0.1248526E-03 maximum displ.: 0.2489167 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.6784286 -0.156678E+03 0.487E-02 0.11 0.0 T 2 -156.6779619 0.466708E-03 0.139E-01 0.14 1.0 T 3 -156.6784301 -0.468217E-03 0.385E-02 0.11 1.0 T 4 -156.6784440 -0.139125E-04 0.310E-02 0.11 1.0 T 5 -156.6784342 0.986801E-05 0.182E-02 0.11 1.0 T 6 -156.6784449 -0.107615E-04 0.685E-03 0.11 1.5 T 7 -156.6784470 -0.204993E-05 0.963E-04 0.11 10.5 T 8 -156.6784470 0.147531E-07 0.118E-03 0.11 8.5 T 9 -156.6784470 -0.417814E-07 0.325E-04 0.11 31.0 T 10 -156.6784470 0.367208E-10 0.197E-04 0.11 51.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.039 sec * total energy : -154.6562736 Eh change -0.1078776E-03 Eh gradient norm : 0.0022098 Eh/α predicted -0.7200967E-04 ( -33.25%) displ. norm : 0.3816441 α lambda -0.1158074E-03 maximum displ.: 0.2474498 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.6785899 -0.156679E+03 0.468E-02 0.11 0.0 T 2 -156.6782582 0.331731E-03 0.120E-01 0.13 1.0 T 3 -156.6785639 -0.305781E-03 0.468E-02 0.11 1.0 T 4 -156.6785957 -0.317154E-04 0.333E-02 0.11 1.0 T 5 -156.6785927 0.293225E-05 0.160E-02 0.11 1.0 T 6 -156.6786015 -0.881563E-05 0.601E-03 0.11 1.7 T 7 -156.6786031 -0.152262E-05 0.819E-04 0.11 12.3 T 8 -156.6786031 -0.340242E-08 0.861E-04 0.11 11.7 T 9 -156.6786031 -0.890265E-08 0.385E-04 0.11 26.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.031 sec * total energy : -154.6563735 Eh change -0.9990117E-04 Eh gradient norm : 0.0021358 Eh/α predicted -0.6633791E-04 ( -33.60%) displ. norm : 0.3602819 α lambda -0.1029418E-03 maximum displ.: 0.2383563 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.6789391 -0.156679E+03 0.411E-02 0.11 0.0 T 2 -156.6788944 0.447059E-04 0.545E-02 0.12 1.0 T 3 -156.6787865 0.107850E-03 0.774E-02 0.10 1.0 T 4 -156.6789099 -0.123344E-03 0.433E-02 0.12 1.0 T 5 -156.6789423 -0.324607E-04 0.532E-03 0.11 1.9 T 6 -156.6789428 -0.454230E-06 0.415E-03 0.11 2.4 T 7 -156.6789433 -0.543484E-06 0.931E-04 0.11 10.8 T 8 -156.6789433 -0.781668E-08 0.603E-04 0.11 16.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.035 sec * total energy : -154.6564629 Eh change -0.8934738E-04 Eh gradient norm : 0.0021453 Eh/α predicted -0.5815261E-04 ( -34.91%) displ. norm : 0.3410396 α lambda -0.9499834E-04 maximum displ.: 0.2291554 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.6793920 -0.156679E+03 0.387E-02 0.11 0.0 T 2 -156.6792366 0.155475E-03 0.768E-02 0.10 1.0 T 3 -156.6793166 -0.800460E-04 0.593E-02 0.12 1.0 T 4 -156.6793904 -0.737722E-04 0.301E-02 0.11 1.0 T 5 -156.6793970 -0.662520E-05 0.505E-03 0.11 2.0 T 6 -156.6793974 -0.404829E-06 0.334E-03 0.11 3.0 T 7 -156.6793977 -0.263703E-06 0.103E-03 0.11 9.8 T 8 -156.6793977 -0.163778E-07 0.574E-04 0.11 17.6 T 9 -156.6793977 0.386981E-08 0.673E-04 0.11 15.0 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.044 sec * total energy : -154.6565455 Eh change -0.8262981E-04 Eh gradient norm : 0.0020445 Eh/α predicted -0.5302469E-04 ( -35.83%) displ. norm : 0.3340432 α lambda -0.9268685E-04 maximum displ.: 0.2268694 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.6796968 -0.156680E+03 0.401E-02 0.12 0.0 T 2 -156.6788183 0.878484E-03 0.170E-01 0.08 1.0 T 3 -156.6797051 -0.886771E-03 0.290E-02 0.11 1.0 T 4 -156.6796809 0.242074E-04 0.376E-02 0.12 1.0 T 5 -156.6797084 -0.275769E-04 0.113E-02 0.11 1.0 T 6 -156.6797128 -0.438535E-05 0.284E-03 0.11 3.6 T 7 -156.6797129 -0.294039E-07 0.969E-04 0.11 10.4 T 8 -156.6797129 -0.202183E-07 0.440E-04 0.11 22.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.031 sec * total energy : -154.6566267 Eh change -0.8120215E-04 Eh gradient norm : 0.0018780 Eh/α predicted -0.5151660E-04 ( -36.56%) displ. norm : 0.5195010 α lambda -0.9772613E-04 maximum displ.: 0.3538460 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.6796351 -0.156680E+03 0.679E-02 0.12 0.0 T 2 -156.6741650 0.547006E-02 0.412E-01 0.06 1.0 T 3 -156.6796955 -0.553049E-02 0.400E-02 0.11 1.0 T 4 -156.6796140 0.815623E-04 0.601E-02 0.12 1.0 T 5 -156.6796831 -0.691052E-04 0.230E-02 0.12 1.0 T 6 -156.6797030 -0.198730E-04 0.523E-03 0.11 1.9 T 7 -156.6797031 -0.162497E-06 0.108E-03 0.11 9.4 T 8 -156.6797031 -0.118491E-07 0.767E-04 0.11 13.2 T 9 -156.6797031 -0.142950E-07 0.507E-04 0.11 19.9 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.032 sec * total energy : -154.6567461 Eh change -0.1193976E-03 Eh gradient norm : 0.0021888 Eh/α predicted -0.5472662E-04 ( -54.16%) displ. norm : 0.3242374 α lambda -0.9119574E-04 maximum displ.: 0.2204999 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.6797703 -0.156680E+03 0.410E-02 0.12 0.0 T 2 -156.6783034 0.146686E-02 0.216E-01 0.08 1.0 T 3 -156.6797918 -0.148833E-02 0.263E-02 0.11 1.0 T 4 -156.6797752 0.165096E-04 0.306E-02 0.12 1.0 T 5 -156.6797900 -0.147938E-04 0.115E-02 0.12 1.0 T 6 -156.6797946 -0.457511E-05 0.292E-03 0.11 3.5 T 7 -156.6797946 0.106424E-07 0.130E-03 0.11 7.8 T 8 -156.6797947 -0.529797E-07 0.544E-04 0.11 18.6 T 9 -156.6797947 -0.793318E-08 0.341E-04 0.11 29.7 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.034 sec * total energy : -154.6568244 Eh change -0.7833677E-04 Eh gradient norm : 0.0021482 Eh/α predicted -0.5039197E-04 ( -35.67%) displ. norm : 0.3785342 α lambda -0.1074168E-03 maximum displ.: 0.2545979 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.6799313 -0.156680E+03 0.497E-02 0.12 0.0 T 2 -156.6775980 0.233324E-02 0.271E-01 0.07 1.0 T 3 -156.6799610 -0.236293E-02 0.360E-02 0.12 1.0 T 4 -156.6799520 0.892578E-05 0.311E-02 0.12 1.0 T 5 -156.6799621 -0.100760E-04 0.135E-02 0.12 1.0 T 6 -156.6799677 -0.553422E-05 0.369E-03 0.11 2.7 T 7 -156.6799677 -0.637467E-07 0.130E-03 0.11 7.8 T 8 -156.6799678 -0.540489E-07 0.486E-04 0.11 20.8 T 9 -156.6799678 0.117220E-08 0.514E-04 0.11 19.6 T SCC iter. ... 0 min, 0.271 sec gradient ... 0 min, 0.036 sec * total energy : -154.6569194 Eh change -0.9498094E-04 Eh gradient norm : 0.0019140 Eh/α predicted -0.6140557E-04 ( -35.35%) displ. norm : 0.6378303 α lambda -0.1143925E-03 maximum displ.: 0.4258743 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.6790668 -0.156679E+03 0.819E-02 0.12 0.0 T 2 -156.6747220 0.434477E-02 0.370E-01 0.06 1.0 T 3 -156.6790336 -0.431162E-02 0.876E-02 0.13 1.0 T 4 -156.6790922 -0.585513E-04 0.510E-02 0.12 1.0 T 5 -156.6791284 -0.362113E-04 0.177E-02 0.12 1.0 T 6 -156.6791329 -0.457643E-05 0.636E-03 0.12 1.6 T 7 -156.6791334 -0.457409E-06 0.173E-03 0.11 5.8 T 8 -156.6791334 -0.286275E-07 0.111E-03 0.11 9.1 T 9 -156.6791334 0.543967E-07 0.161E-03 0.12 6.3 T 10 -156.6791334 -0.630940E-07 0.731E-04 0.12 13.8 T 11 -156.6791334 -0.141126E-07 0.367E-04 0.11 27.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.039 sec * total energy : -154.6570554 Eh change -0.1359531E-03 Eh gradient norm : 0.0019325 Eh/α predicted -0.6753940E-04 ( -50.32%) displ. norm : 0.5212323 α lambda -0.7900089E-04 maximum displ.: 0.3442697 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.6797707 -0.156680E+03 0.694E-02 0.12 0.0 T 2 -156.6780361 0.173459E-02 0.243E-01 0.08 1.0 T 3 -156.6796264 -0.159030E-02 0.997E-02 0.13 1.0 T 4 -156.6797911 -0.164686E-03 0.366E-02 0.12 1.0 T 5 -156.6798005 -0.941809E-05 0.173E-02 0.11 1.0 T 6 -156.6798076 -0.709193E-05 0.473E-03 0.12 2.1 T 7 -156.6798078 -0.208510E-06 0.145E-03 0.12 7.0 T 8 -156.6798078 0.401035E-07 0.142E-03 0.11 7.1 T 9 -156.6798078 0.342587E-08 0.157E-03 0.12 6.4 T 10 -156.6798078 -0.777823E-07 0.525E-04 0.12 19.2 T 11 -156.6798079 -0.585109E-08 0.423E-04 0.12 23.9 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.031 sec * total energy : -154.6571504 Eh change -0.9503668E-04 Eh gradient norm : 0.0019026 Eh/α predicted -0.4427075E-04 ( -53.42%) displ. norm : 0.4928666 α lambda -0.7292646E-04 maximum displ.: 0.3256147 α in ANC's #3, #6, #2, ... * RMSD in coord.: 0.6801904 α energy gain -0.2262681E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0028312929675029E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010157 0.010257 0.010261 0.010409 0.010516 0.010741 0.010855 0.010888 0.011155 0.011359 0.011453 Highest eigenvalues 2.267370 2.268072 2.275262 2.295387 2.297631 2.309358 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.6786463 -0.156679E+03 0.683E-02 0.12 0.0 T 2 -156.6785291 0.117242E-03 0.997E-02 0.10 1.0 T 3 -156.6783798 0.149231E-03 0.105E-01 0.14 1.0 T 4 -156.6786351 -0.255231E-03 0.461E-02 0.11 1.0 T 5 -156.6786549 -0.198231E-04 0.154E-02 0.11 1.0 T 6 -156.6786592 -0.430835E-05 0.506E-03 0.12 2.0 T 7 -156.6786599 -0.644082E-06 0.144E-03 0.11 7.0 T 8 -156.6786598 0.600423E-07 0.153E-03 0.11 6.6 T 9 -156.6786598 0.135026E-07 0.167E-03 0.12 6.1 T 10 -156.6786599 -0.985286E-07 0.202E-04 0.12 50.1 T 11 -156.6786599 0.823081E-08 0.459E-04 0.11 22.0 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.043 sec * total energy : -154.6572340 Eh change -0.8359246E-04 Eh gradient norm : 0.0025761 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0418602 α lambda -0.3361686E-04 maximum displ.: 0.0155886 α in ANC's #14, #1, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.6799381 -0.156680E+03 0.101E-02 0.12 0.0 T 2 -156.6798914 0.467616E-04 0.412E-02 0.11 1.0 T 3 -156.6799384 -0.470083E-04 0.102E-02 0.12 1.0 T 4 -156.6799402 -0.177173E-05 0.445E-03 0.11 2.3 T 5 -156.6799398 0.382699E-06 0.265E-03 0.11 3.8 T 6 -156.6799401 -0.364570E-06 0.157E-03 0.12 6.4 T 7 -156.6799402 -0.855730E-07 0.481E-04 0.11 21.0 T 8 -156.6799402 -0.743307E-08 0.199E-04 0.11 50.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.035 sec * total energy : -154.6572622 Eh change -0.2819953E-04 Eh gradient norm : 0.0010693 Eh/α predicted -0.1696038E-04 ( -39.86%) displ. norm : 0.2225865 α lambda -0.7695903E-04 maximum displ.: 0.0828562 α in ANC's #14, #1, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.6827362 -0.156683E+03 0.436E-02 0.12 0.0 T 2 -156.6824910 0.245166E-03 0.103E-01 0.10 1.0 T 3 -156.6826137 -0.122627E-03 0.753E-02 0.13 1.0 T 4 -156.6827530 -0.139316E-03 0.211E-02 0.11 1.0 T 5 -156.6827437 0.927071E-05 0.137E-02 0.11 1.0 T 6 -156.6827531 -0.938427E-05 0.591E-03 0.12 1.7 T 7 -156.6827544 -0.130052E-05 0.153E-03 0.11 6.6 T 8 -156.6827545 -0.678865E-07 0.838E-04 0.11 12.1 T 9 -156.6827544 0.211403E-07 0.881E-04 0.12 11.5 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.031 sec * total energy : -154.6573212 Eh change -0.5899242E-04 Eh gradient norm : 0.0038125 Eh/α predicted -0.3932833E-04 ( -33.33%) displ. norm : 0.0717102 α lambda -0.2927000E-04 maximum displ.: 0.0290854 α in ANC's #6, #1, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.6819015 -0.156682E+03 0.149E-02 0.11 0.0 T 2 -156.6818594 0.421386E-04 0.435E-02 0.12 1.0 T 3 -156.6818956 -0.362798E-04 0.187E-02 0.11 1.0 T 4 -156.6819020 -0.634151E-05 0.881E-03 0.12 1.1 T 5 -156.6818996 0.233824E-05 0.899E-03 0.11 1.1 T 6 -156.6819030 -0.340034E-05 0.736E-04 0.11 13.7 T 7 -156.6819030 0.127379E-07 0.803E-04 0.11 12.6 T 8 -156.6819031 -0.230558E-07 0.261E-04 0.11 38.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.043 sec * total energy : -154.6573471 Eh change -0.2593468E-04 Eh gradient norm : 0.0028378 Eh/α predicted -0.1471175E-04 ( -43.27%) displ. norm : 0.2366582 α lambda -0.8347972E-04 maximum displ.: 0.1013235 α in ANC's #6, #1, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.6790343 -0.156679E+03 0.474E-02 0.11 0.0 T 2 -156.6786353 0.398959E-03 0.133E-01 0.14 1.0 T 3 -156.6790043 -0.368956E-03 0.501E-02 0.11 1.0 T 4 -156.6790385 -0.342673E-04 0.314E-02 0.12 1.0 T 5 -156.6790071 0.314553E-04 0.323E-02 0.11 1.0 T 6 -156.6790499 -0.428728E-04 0.548E-03 0.12 1.8 T 7 -156.6790512 -0.121062E-05 0.241E-03 0.11 4.2 T 8 -156.6790513 -0.163028E-06 0.973E-04 0.11 10.4 T 9 -156.6790513 -0.206894E-07 0.266E-04 0.11 38.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.045 sec * total energy : -154.6574001 Eh change -0.5297433E-04 Eh gradient norm : 0.0013352 Eh/α predicted -0.4408857E-04 ( -16.77%) displ. norm : 0.2084908 α lambda -0.2762762E-04 maximum displ.: 0.1018714 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.6779045 -0.156678E+03 0.396E-02 0.11 0.0 T 2 -156.6778322 0.723208E-04 0.729E-02 0.12 1.0 T 3 -156.6778065 0.256189E-04 0.621E-02 0.10 1.0 T 4 -156.6778803 -0.737496E-04 0.355E-02 0.12 1.0 T 5 -156.6779048 -0.245220E-04 0.105E-02 0.11 1.0 T 6 -156.6779091 -0.430269E-05 0.211E-03 0.11 4.8 T 7 -156.6779091 -0.312810E-07 0.136E-03 0.11 7.4 T 8 -156.6779092 -0.236213E-07 0.962E-04 0.11 10.5 T 9 -156.6779092 -0.338843E-07 0.266E-04 0.11 37.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.031 sec * total energy : -154.6574263 Eh change -0.2617001E-04 Eh gradient norm : 0.0025955 Eh/α predicted -0.1408891E-04 ( -46.16%) displ. norm : 0.1054947 α lambda -0.2991812E-04 maximum displ.: 0.0577270 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.6784296 -0.156678E+03 0.176E-02 0.12 0.0 T 2 -156.6783674 0.622163E-04 0.469E-02 0.11 1.0 T 3 -156.6784272 -0.598539E-04 0.163E-02 0.12 1.0 T 4 -156.6784295 -0.226264E-05 0.153E-02 0.12 1.0 T 5 -156.6784297 -0.154813E-06 0.705E-03 0.12 1.4 T 6 -156.6784316 -0.189189E-05 0.978E-04 0.11 10.3 T 7 -156.6784316 -0.263108E-07 0.782E-04 0.11 12.9 T 8 -156.6784316 -0.165282E-07 0.287E-04 0.11 35.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.036 sec * total energy : -154.6574521 Eh change -0.2588869E-04 Eh gradient norm : 0.0021967 Eh/α predicted -0.1512751E-04 ( -41.57%) displ. norm : 0.1969000 α lambda -0.5918063E-04 maximum displ.: 0.1132908 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.6803059 -0.156680E+03 0.347E-02 0.12 0.0 T 2 -156.6795041 0.801762E-03 0.161E-01 0.09 1.0 T 3 -156.6803199 -0.815834E-03 0.200E-02 0.12 1.0 T 4 -156.6803075 0.124656E-04 0.292E-02 0.12 1.0 T 5 -156.6803088 -0.133383E-05 0.181E-02 0.12 1.0 T 6 -156.6803221 -0.133155E-04 0.299E-03 0.12 3.4 T 7 -156.6803223 -0.208143E-06 0.927E-04 0.12 10.9 T 8 -156.6803223 -0.100939E-07 0.572E-04 0.12 17.6 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.030 sec * total energy : -154.6574949 Eh change -0.4277980E-04 Eh gradient norm : 0.0010524 Eh/α predicted -0.3074179E-04 ( -28.14%) displ. norm : 0.2848433 α lambda -0.3203721E-04 maximum displ.: 0.1680160 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.6806532 -0.156681E+03 0.479E-02 0.12 0.0 T 2 -156.6798367 0.816516E-03 0.165E-01 0.09 1.0 T 3 -156.6806503 -0.813639E-03 0.400E-02 0.12 1.0 T 4 -156.6806568 -0.642124E-05 0.392E-02 0.12 1.0 T 5 -156.6806594 -0.265046E-05 0.176E-02 0.12 1.0 T 6 -156.6806714 -0.119970E-04 0.419E-03 0.12 2.4 T 7 -156.6806721 -0.681314E-06 0.147E-03 0.12 6.9 T 8 -156.6806721 -0.264139E-07 0.893E-04 0.12 11.3 T 9 -156.6806721 -0.231498E-07 0.361E-04 0.12 28.0 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.044 sec * total energy : -154.6575300 Eh change -0.3506080E-04 Eh gradient norm : 0.0016228 Eh/α predicted -0.1659718E-04 ( -52.66%) displ. norm : 0.1951092 α lambda -0.2454909E-04 maximum displ.: 0.1198895 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.6806964 -0.156681E+03 0.334E-02 0.12 0.0 T 2 -156.6803243 0.372027E-03 0.112E-01 0.10 1.0 T 3 -156.6806905 -0.366189E-03 0.313E-02 0.12 1.0 T 4 -156.6807007 -0.101955E-04 0.248E-02 0.12 1.0 T 5 -156.6807031 -0.242170E-05 0.683E-03 0.12 1.5 T 6 -156.6807047 -0.153077E-05 0.219E-03 0.12 4.6 T 7 -156.6807048 -0.167383E-06 0.104E-03 0.12 9.7 T 8 -156.6807048 -0.162361E-07 0.581E-04 0.12 17.4 T 9 -156.6807049 -0.592877E-08 0.452E-04 0.12 22.4 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.044 sec * total energy : -154.6575640 Eh change -0.3397626E-04 Eh gradient norm : 0.0013189 Eh/α predicted -0.1248297E-04 ( -63.26%) displ. norm : 0.2825774 α lambda -0.4501314E-04 maximum displ.: 0.1752820 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.6801731 -0.156680E+03 0.486E-02 0.12 0.0 T 2 -156.6795702 0.602941E-03 0.144E-01 0.10 1.0 T 3 -156.6801177 -0.547533E-03 0.588E-02 0.13 1.0 T 4 -156.6801813 -0.636565E-04 0.338E-02 0.12 1.0 T 5 -156.6801862 -0.482823E-05 0.469E-03 0.12 2.2 T 6 -156.6801863 -0.114100E-06 0.475E-03 0.12 2.1 T 7 -156.6801871 -0.861835E-06 0.943E-04 0.12 10.7 T 8 -156.6801871 0.495909E-07 0.128E-03 0.12 7.9 T 9 -156.6801871 -0.532544E-07 0.615E-04 0.12 16.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.037 sec * total energy : -154.6576221 Eh change -0.5815258E-04 Eh gradient norm : 0.0009900 Eh/α predicted -0.2330647E-04 ( -59.92%) displ. norm : 0.4070168 α lambda -0.5509246E-04 maximum displ.: 0.2541991 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.6787469 -0.156679E+03 0.663E-02 0.12 0.0 T 2 -156.6785008 0.246104E-03 0.108E-01 0.11 1.0 T 3 -156.6784389 0.618668E-04 0.110E-01 0.15 1.0 T 4 -156.6787406 -0.301730E-03 0.524E-02 0.12 1.0 T 5 -156.6787578 -0.172075E-04 0.860E-03 0.12 1.2 T 6 -156.6787593 -0.146150E-05 0.668E-03 0.12 1.5 T 7 -156.6787609 -0.164609E-05 0.144E-03 0.12 7.0 T 8 -156.6787608 0.121714E-06 0.202E-03 0.12 5.0 T 9 -156.6787609 -0.139799E-06 0.890E-04 0.12 11.4 T 10 -156.6787610 -0.276001E-07 0.250E-04 0.12 40.4 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.040 sec * total energy : -154.6576882 Eh change -0.6610960E-04 Eh gradient norm : 0.0016099 Eh/α predicted -0.2957670E-04 ( -55.26%) displ. norm : 0.4341499 α lambda -0.4932574E-04 maximum displ.: 0.2735039 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.6776916 -0.156678E+03 0.704E-02 0.12 0.0 T 2 -156.6776608 0.307679E-04 0.769E-02 0.12 1.0 T 3 -156.6776096 0.512439E-04 0.663E-02 0.14 1.0 T 4 -156.6767522 0.857325E-03 0.178E-01 0.10 1.0 T 5 -156.6777000 -0.947713E-03 0.112E-02 0.13 1.0 T 6 -156.6777019 -0.194208E-05 0.613E-03 0.13 1.6 T 7 -156.6777031 -0.115963E-05 0.165E-03 0.13 6.1 T 8 -156.6777030 0.110782E-06 0.195E-03 0.13 5.2 T 9 -156.6777031 -0.126894E-06 0.106E-03 0.13 9.5 T 10 -156.6777031 -0.275022E-07 0.627E-04 0.13 16.1 T 11 -156.6777031 -0.796771E-08 0.363E-04 0.13 27.8 T SCC iter. ... 0 min, 0.344 sec gradient ... 0 min, 0.035 sec * total energy : -154.6577457 Eh change -0.5750221E-04 Eh gradient norm : 0.0020387 Eh/α predicted -0.2673077E-04 ( -53.51%) displ. norm : 0.2817350 α lambda -0.4492550E-04 maximum displ.: 0.1804499 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.6776783 -0.156678E+03 0.462E-02 0.12 0.0 T 2 -156.6776331 0.451614E-04 0.644E-02 0.13 1.0 T 3 -156.6775370 0.961331E-04 0.733E-02 0.11 1.0 T 4 -156.6776070 -0.700027E-04 0.559E-02 0.13 1.0 T 5 -156.6776820 -0.750580E-04 0.594E-03 0.12 1.7 T 6 -156.6776830 -0.959565E-06 0.379E-03 0.13 2.7 T 7 -156.6776836 -0.617143E-06 0.127E-03 0.12 7.9 T 8 -156.6776836 -0.126772E-07 0.114E-03 0.12 8.9 T 9 -156.6776837 -0.342893E-07 0.681E-04 0.13 14.8 T 10 -156.6776837 -0.166860E-07 0.192E-04 0.13 52.6 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.037 sec * total energy : -154.6577842 Eh change -0.3847266E-04 Eh gradient norm : 0.0018335 Eh/α predicted -0.2425030E-04 ( -36.97%) displ. norm : 0.5445962 α lambda -0.5872376E-04 maximum displ.: 0.3543640 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.6778428 -0.156678E+03 0.942E-02 0.11 0.0 T 2 -156.6770882 0.754566E-03 0.196E-01 0.15 1.0 T 3 -156.6773124 -0.224221E-03 0.143E-01 0.10 1.0 T 4 -156.6777140 -0.401595E-03 0.891E-02 0.13 1.0 T 5 -156.6778345 -0.120505E-03 0.294E-02 0.11 1.0 T 6 -156.6778770 -0.424441E-04 0.100E-02 0.12 1.0 T 7 -156.6778833 -0.630142E-05 0.311E-03 0.12 3.2 T 8 -156.6778831 0.145407E-06 0.319E-03 0.12 3.2 T 9 -156.6778835 -0.399797E-06 0.137E-03 0.12 7.4 T 10 -156.6778836 -0.419475E-07 0.827E-04 0.12 12.2 T 11 -156.6778836 -0.168387E-07 0.532E-04 0.12 19.0 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.038 sec * total energy : -154.6578511 Eh change -0.6685371E-04 Eh gradient norm : 0.0015452 Eh/α predicted -0.3323495E-04 ( -50.29%) displ. norm : 0.4075014 α lambda -0.4146520E-04 maximum displ.: 0.2697913 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.6778923 -0.156678E+03 0.806E-02 0.11 0.0 T 2 -156.6765789 0.131340E-02 0.235E-01 0.16 1.0 T 3 -156.6778069 -0.122798E-02 0.824E-02 0.10 1.0 T 4 -156.6778887 -0.818156E-04 0.589E-02 0.12 1.0 T 5 -156.6777889 0.997720E-04 0.595E-02 0.10 1.0 T 6 -156.6779382 -0.149227E-03 0.130E-02 0.12 1.0 T 7 -156.6779446 -0.642662E-05 0.801E-03 0.12 1.3 T 8 -156.6779468 -0.217886E-05 0.316E-03 0.11 3.2 T 9 -156.6779473 -0.501621E-06 0.450E-04 0.11 22.4 T 10 -156.6779473 0.146485E-07 0.752E-04 0.11 13.4 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.043 sec * total energy : -154.6579000 Eh change -0.4898706E-04 Eh gradient norm : 0.0017185 Eh/α predicted -0.2226445E-04 ( -54.55%) displ. norm : 0.3942050 α lambda -0.4650943E-04 maximum displ.: 0.2665228 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.6802847 -0.156680E+03 0.770E-02 0.10 0.0 T 2 -156.6790821 0.120258E-02 0.224E-01 0.15 1.0 T 3 -156.6801241 -0.104206E-02 0.917E-02 0.10 1.0 T 4 -156.6802725 -0.148349E-03 0.566E-02 0.12 1.0 T 5 -156.6802599 0.126235E-04 0.396E-02 0.10 1.0 T 6 -156.6803280 -0.681021E-04 0.827E-03 0.11 1.2 T 7 -156.6803305 -0.254697E-05 0.496E-03 0.11 2.0 T 8 -156.6803308 -0.322703E-06 0.377E-03 0.11 2.7 T 9 -156.6803315 -0.649623E-06 0.129E-03 0.11 7.8 T 10 -156.6803316 -0.819777E-07 0.149E-04 0.11 67.6 T 11 -156.6803316 0.126826E-08 0.222E-04 0.11 45.5 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.044 sec * total energy : -154.6579432 Eh change -0.4315801E-04 Eh gradient norm : 0.0020121 Eh/α predicted -0.2486334E-04 ( -42.39%) displ. norm : 0.3066507 α lambda -0.4150196E-04 maximum displ.: 0.2021922 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.6778353 -0.156678E+03 0.770E-02 0.10 0.0 T 2 -156.6757752 0.206016E-02 0.285E-01 0.17 1.0 T 3 -156.6778942 -0.211900E-02 0.550E-02 0.10 1.0 T 4 -156.6779002 -0.602356E-05 0.397E-02 0.11 1.0 T 5 -156.6775549 0.345299E-03 0.917E-02 0.09 1.0 T 6 -156.6779178 -0.362956E-03 0.775E-03 0.11 1.3 T 7 -156.6779174 0.477555E-06 0.111E-02 0.11 1.0 T 8 -156.6779224 -0.506605E-05 0.194E-03 0.11 5.2 T 9 -156.6779224 0.202060E-07 0.184E-03 0.11 5.5 T 10 -156.6779224 -0.138230E-07 0.154E-03 0.11 6.6 T 11 -156.6779225 -0.103074E-06 0.175E-04 0.11 57.7 T 12 -156.6779225 -0.148083E-08 0.101E-04 0.11 100.3 T SCC iter. ... 0 min, 0.332 sec gradient ... 0 min, 0.032 sec * total energy : -154.6579675 Eh change -0.2425708E-04 Eh gradient norm : 0.0018714 Eh/α predicted -0.2270593E-04 ( -6.39%) displ. norm : 0.1412249 α lambda -0.2375369E-04 maximum displ.: 0.0855947 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.6801036 -0.156680E+03 0.273E-02 0.10 0.0 T 2 -156.6800268 0.768684E-04 0.610E-02 0.11 1.0 T 3 -156.6800173 0.946770E-05 0.531E-02 0.10 1.0 T 4 -156.6801002 -0.829320E-04 0.196E-02 0.11 1.0 T 5 -156.6801053 -0.503365E-05 0.606E-03 0.11 1.7 T 6 -156.6801065 -0.119725E-05 0.199E-03 0.11 5.1 T 7 -156.6801065 -0.409248E-07 0.966E-04 0.11 10.5 T 8 -156.6801065 -0.321788E-07 0.231E-04 0.11 43.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.043 sec * total energy : -154.6579872 Eh change -0.1969039E-04 Eh gradient norm : 0.0023994 Eh/α predicted -0.1198292E-04 ( -39.14%) displ. norm : 0.1280373 α lambda -0.2698227E-04 maximum displ.: 0.0807820 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.6801869 -0.156680E+03 0.290E-02 0.10 0.0 T 2 -156.6798697 0.317173E-03 0.109E-01 0.12 1.0 T 3 -156.6801565 -0.286787E-03 0.383E-02 0.10 1.0 T 4 -156.6801918 -0.352809E-04 0.154E-02 0.11 1.0 T 5 -156.6801909 0.815159E-06 0.102E-02 0.10 1.0 T 6 -156.6801953 -0.431633E-05 0.203E-03 0.10 5.0 T 7 -156.6801953 -0.758698E-07 0.154E-03 0.11 6.6 T 8 -156.6801954 -0.838994E-07 0.335E-04 0.10 30.2 T 9 -156.6801954 0.497616E-08 0.412E-04 0.10 24.5 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.031 sec * total energy : -154.6580095 Eh change -0.2234777E-04 Eh gradient norm : 0.0016642 Eh/α predicted -0.1371275E-04 ( -38.64%) displ. norm : 0.2646894 α lambda -0.3917222E-04 maximum displ.: 0.1483741 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.6798227 -0.156680E+03 0.586E-02 0.10 0.0 T 2 -156.6790725 0.750212E-03 0.181E-01 0.13 1.0 T 3 -156.6795931 -0.520628E-03 0.923E-02 0.09 1.0 T 4 -156.6798216 -0.228515E-03 0.358E-02 0.11 1.0 T 5 -156.6798214 0.292974E-06 0.236E-02 0.10 1.0 T 6 -156.6798491 -0.277372E-04 0.426E-03 0.10 2.4 T 7 -156.6798496 -0.493789E-06 0.279E-03 0.10 3.6 T 8 -156.6798498 -0.200299E-06 0.127E-03 0.10 8.0 T 9 -156.6798498 0.166043E-07 0.122E-03 0.10 8.3 T 10 -156.6798498 -0.627743E-07 0.228E-04 0.10 44.4 T 11 -156.6798498 -0.113968E-08 0.130E-04 0.10 77.7 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.046 sec * total energy : -154.6580464 Eh change -0.3689312E-04 Eh gradient norm : 0.0022777 Eh/α predicted -0.2019635E-04 ( -45.26%) displ. norm : 0.1284197 α lambda -0.2373468E-04 maximum displ.: 0.0723469 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.6793371 -0.156679E+03 0.299E-02 0.10 0.0 T 2 -156.6789984 0.338763E-03 0.113E-01 0.12 1.0 T 3 -156.6792983 -0.299916E-03 0.415E-02 0.10 1.0 T 4 -156.6793416 -0.433042E-04 0.156E-02 0.10 1.0 T 5 -156.6793436 -0.197530E-05 0.801E-03 0.10 1.3 T 6 -156.6793457 -0.208641E-05 0.206E-03 0.10 4.9 T 7 -156.6793457 -0.207723E-07 0.152E-03 0.10 6.6 T 8 -156.6793458 -0.693989E-07 0.519E-04 0.10 19.5 T 9 -156.6793458 -0.112394E-08 0.380E-04 0.10 26.6 T SCC iter. ... 0 min, 0.233 sec gradient ... 0 min, 0.045 sec * total energy : -154.6580663 Eh change -0.1989317E-04 Eh gradient norm : 0.0019984 Eh/α predicted -0.1206525E-04 ( -39.35%) displ. norm : 0.3233932 α lambda -0.4237746E-04 maximum displ.: 0.1757435 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -156.6780538 -0.156678E+03 0.796E-02 0.09 0.0 T 2 -156.6760947 0.195906E-02 0.284E-01 0.16 1.0 T 3 -156.6779794 -0.188466E-02 0.825E-02 0.09 1.0 T 4 -156.6780750 -0.956139E-04 0.469E-02 0.11 1.0 T 5 -156.6779350 0.140017E-03 0.678E-02 0.09 1.0 T 6 -156.6781252 -0.190244E-03 0.801E-03 0.10 1.3 T 7 -156.6781254 -0.229656E-06 0.771E-03 0.10 1.3 T 8 -156.6781267 -0.123373E-05 0.466E-03 0.10 2.2 T 9 -156.6781276 -0.899181E-06 0.125E-03 0.10 8.1 T 10 -156.6781276 -0.734130E-07 0.747E-04 0.10 13.5 T 11 -156.6781277 -0.163218E-07 0.218E-04 0.10 46.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.039 sec * total energy : -154.6581123 Eh change -0.4603727E-04 Eh gradient norm : 0.0016074 Eh/α predicted -0.2217784E-04 ( -51.83%) displ. norm : 0.2774141 α lambda -0.2944586E-04 maximum displ.: 0.1516004 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -156.6784845 -0.156678E+03 0.764E-02 0.09 0.0 T 2 -156.6760610 0.242351E-02 0.306E-01 0.17 1.0 T 3 -156.6785401 -0.247908E-02 0.597E-02 0.09 1.0 T 4 -156.6785524 -0.123421E-04 0.347E-02 0.10 1.0 T 5 -156.6782994 0.252979E-03 0.816E-02 0.08 1.0 T 6 -156.6785688 -0.269374E-03 0.139E-02 0.10 1.0 T 7 -156.6785748 -0.603512E-05 0.872E-03 0.10 1.2 T 8 -156.6785768 -0.193447E-05 0.455E-03 0.10 2.2 T 9 -156.6785777 -0.904149E-06 0.101E-03 0.10 10.0 T 10 -156.6785777 -0.373753E-07 0.862E-04 0.10 11.7 T 11 -156.6785777 -0.216211E-07 0.226E-04 0.10 44.7 T SCC iter. ... 0 min, 0.332 sec gradient ... 0 min, 0.043 sec * total energy : -154.6581465 Eh change -0.3421098E-04 Eh gradient norm : 0.0017930 Eh/α predicted -0.1523051E-04 ( -55.48%) displ. norm : 0.3395536 α lambda -0.3367047E-04 maximum displ.: 0.1978764 α in ANC's #6, #3, #4, ... * RMSD in coord.: 0.5167682 α energy gain -0.9961346E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0073396051578393E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010178 0.010274 0.010310 0.010448 0.010533 0.010747 0.010851 0.010924 0.011204 0.011392 0.011468 Highest eigenvalues 2.268274 2.270671 2.274487 2.293112 2.306654 2.306697 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -156.6778654 -0.156678E+03 0.106E-01 0.08 0.0 T 2 -156.6736274 0.423798E-02 0.414E-01 0.20 1.0 T 3 -156.6780552 -0.442781E-02 0.609E-02 0.10 1.0 T 4 -156.6780875 -0.322331E-04 0.323E-02 0.10 1.0 T 5 -156.6776945 0.392999E-03 0.100E-01 0.08 1.0 T 6 -156.6780154 -0.320946E-03 0.405E-02 0.10 1.0 T 7 -156.6780871 -0.716610E-04 0.101E-02 0.10 1.0 T 8 -156.6780904 -0.335627E-05 0.248E-03 0.09 4.1 T 9 -156.6780907 -0.278453E-06 0.843E-04 0.09 12.0 T 10 -156.6780908 -0.340659E-07 0.697E-04 0.09 14.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.039 sec * total energy : -154.6581831 Eh change -0.3660501E-04 Eh gradient norm : 0.0020298 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0306493 α lambda -0.1834269E-04 maximum displ.: 0.0086103 α in ANC's #4, #30, #18, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -156.6789744 -0.156679E+03 0.114E-02 0.09 0.0 T 2 -156.6789655 0.889324E-05 0.224E-02 0.10 1.0 T 3 -156.6789527 0.128310E-04 0.269E-02 0.09 1.0 T 4 -156.6789745 -0.218239E-04 0.557E-03 0.09 1.8 T 5 -156.6789720 0.247063E-05 0.776E-03 0.09 1.3 T 6 -156.6789749 -0.286410E-05 0.794E-04 0.09 12.7 T 7 -156.6789749 0.811619E-08 0.547E-04 0.09 18.5 T 8 -156.6789749 -0.293804E-08 0.512E-04 0.09 19.7 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.030 sec * total energy : -154.6581985 Eh change -0.1537322E-04 Eh gradient norm : 0.0009746 Eh/α predicted -0.9793332E-05 ( -36.30%) displ. norm : 0.1498570 α lambda -0.4043135E-04 maximum displ.: 0.0495450 α in ANC's #19, #4, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -156.6810208 -0.156681E+03 0.537E-02 0.09 0.0 T 2 -156.6802778 0.742977E-03 0.159E-01 0.12 1.0 T 3 -156.6807582 -0.480324E-03 0.109E-01 0.08 1.0 T 4 -156.6810328 -0.274673E-03 0.277E-02 0.10 1.0 T 5 -156.6808860 0.146839E-03 0.585E-02 0.08 1.0 T 6 -156.6810439 -0.157888E-03 0.398E-03 0.09 2.5 T 7 -156.6810426 0.131340E-05 0.601E-03 0.10 1.7 T 8 -156.6810442 -0.161662E-05 0.147E-03 0.09 6.9 T 9 -156.6810443 -0.929969E-07 0.757E-04 0.09 13.3 T 10 -156.6810443 -0.149487E-07 0.579E-04 0.09 17.4 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.043 sec * total energy : -154.6582263 Eh change -0.2774566E-04 Eh gradient norm : 0.0031647 Eh/α predicted -0.2042129E-04 ( -26.40%) displ. norm : 0.0490957 α lambda -0.1850627E-04 maximum displ.: 0.0170736 α in ANC's #7, #4, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -156.6802486 -0.156680E+03 0.172E-02 0.09 0.0 T 2 -156.6802118 0.367458E-04 0.419E-02 0.10 1.0 T 3 -156.6801955 0.163670E-04 0.419E-02 0.09 1.0 T 4 -156.6802496 -0.540866E-04 0.717E-03 0.09 1.4 T 5 -156.6802495 0.108830E-06 0.378E-03 0.09 2.7 T 6 -156.6802499 -0.480323E-06 0.967E-04 0.09 10.4 T 7 -156.6802500 -0.144299E-07 0.379E-04 0.09 26.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.031 sec * total energy : -154.6582403 Eh change -0.1401704E-04 Eh gradient norm : 0.0022978 Eh/α predicted -0.9299743E-05 ( -33.65%) displ. norm : 0.1078658 α lambda -0.3016947E-04 maximum displ.: 0.0426209 α in ANC's #7, #4, #19, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -156.6785118 -0.156679E+03 0.337E-02 0.09 0.0 T 2 -156.6784935 0.182776E-04 0.581E-02 0.10 1.0 T 3 -156.6784665 0.270387E-04 0.395E-02 0.09 1.0 T 4 -156.6784819 -0.153854E-04 0.348E-02 0.10 1.0 T 5 -156.6785070 -0.251184E-04 0.137E-02 0.10 1.0 T 6 -156.6785150 -0.797287E-05 0.188E-03 0.09 5.4 T 7 -156.6785149 0.254968E-07 0.172E-03 0.09 5.9 T 8 -156.6785149 0.101678E-07 0.162E-03 0.09 6.2 T 9 -156.6785150 -0.124201E-06 0.250E-04 0.09 40.4 T 10 -156.6785150 -0.102628E-08 0.212E-04 0.09 47.7 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.036 sec * total energy : -154.6582597 Eh change -0.1941475E-04 Eh gradient norm : 0.0009427 Eh/α predicted -0.1526098E-04 ( -21.39%) displ. norm : 0.1171411 α lambda -0.1152679E-04 maximum displ.: 0.0523790 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -156.6779956 -0.156678E+03 0.356E-02 0.09 0.0 T 2 -156.6779767 0.189353E-04 0.650E-02 0.09 1.0 T 3 -156.6779625 0.142298E-04 0.366E-02 0.10 1.0 T 4 -156.6779462 0.162292E-04 0.412E-02 0.09 1.0 T 5 -156.6779814 -0.351397E-04 0.204E-02 0.10 1.0 T 6 -156.6779991 -0.176939E-04 0.234E-03 0.09 4.3 T 7 -156.6779990 0.317552E-07 0.201E-03 0.09 5.0 T 8 -156.6779990 0.730215E-07 0.223E-03 0.09 4.5 T 9 -156.6779992 -0.237088E-06 0.227E-04 0.09 44.5 T 10 -156.6779992 -0.251580E-08 0.139E-04 0.09 72.9 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.044 sec * total energy : -154.6582720 Eh change -0.1231933E-04 Eh gradient norm : 0.0014925 Eh/α predicted -0.5805747E-05 ( -52.87%) displ. norm : 0.1200089 α lambda -0.1365757E-04 maximum displ.: 0.0585736 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -156.6785103 -0.156679E+03 0.362E-02 0.10 0.0 T 2 -156.6783304 0.179839E-03 0.988E-02 0.08 1.0 T 3 -156.6783147 0.157959E-04 0.822E-02 0.11 1.0 T 4 -156.6785119 -0.197210E-03 0.152E-02 0.09 1.0 T 5 -156.6785046 0.721065E-05 0.165E-02 0.10 1.0 T 6 -156.6785155 -0.108975E-04 0.400E-03 0.09 2.5 T 7 -156.6785160 -0.493284E-06 0.161E-03 0.09 6.3 T 8 -156.6785159 0.153472E-06 0.234E-03 0.09 4.3 T 9 -156.6785161 -0.246708E-06 0.374E-04 0.09 27.0 T 10 -156.6785161 -0.505651E-08 0.227E-04 0.09 44.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.041 sec * total energy : -154.6582887 Eh change -0.1673637E-04 Eh gradient norm : 0.0012786 Eh/α predicted -0.6877620E-05 ( -58.91%) displ. norm : 0.1984286 α lambda -0.2020750E-04 maximum displ.: 0.0975072 α in ANC's #7, #6, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -156.6789980 -0.156679E+03 0.616E-02 0.10 0.0 T 2 -156.6787836 0.214352E-03 0.146E-01 0.08 1.0 T 3 -156.6786502 0.133427E-03 0.110E-01 0.11 1.0 T 4 -156.6789952 -0.344984E-03 0.263E-02 0.09 1.0 T 5 -156.6789907 0.449204E-05 0.228E-02 0.10 1.0 T 6 -156.6790104 -0.197330E-04 0.505E-03 0.09 2.0 T 7 -156.6790110 -0.560626E-06 0.235E-03 0.09 4.3 T 8 -156.6790106 0.373945E-06 0.360E-03 0.10 2.8 T 9 -156.6790112 -0.556055E-06 0.844E-04 0.09 12.0 T 10 -156.6790112 -0.346148E-07 0.176E-04 0.09 57.5 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.038 sec * total energy : -154.6583124 Eh change -0.2365277E-04 Eh gradient norm : 0.0011859 Eh/α predicted -0.1028185E-04 ( -56.53%) displ. norm : 0.2654187 α lambda -0.2181103E-04 maximum displ.: 0.1296064 α in ANC's #7, #6, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -156.6788576 -0.156679E+03 0.859E-02 0.10 0.0 T 2 -156.6787210 0.136605E-03 0.184E-01 0.09 1.0 T 3 -156.6787047 0.162974E-04 0.797E-02 0.11 1.0 T 4 -156.6787793 -0.745322E-04 0.579E-02 0.09 1.0 T 5 -156.6788249 -0.456828E-04 0.371E-02 0.10 1.0 T 6 -156.6788801 -0.551567E-04 0.464E-03 0.09 2.2 T 7 -156.6788796 0.461622E-06 0.408E-03 0.09 2.5 T 8 -156.6788792 0.402978E-06 0.489E-03 0.10 2.1 T 9 -156.6788803 -0.107994E-05 0.850E-04 0.09 11.9 T 10 -156.6788804 -0.377541E-07 0.246E-04 0.09 41.0 T 11 -156.6788804 0.408195E-08 0.324E-04 0.09 31.1 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.031 sec * total energy : -154.6583377 Eh change -0.2526873E-04 Eh gradient norm : 0.0013408 Eh/α predicted -0.1124768E-04 ( -55.49%) displ. norm : 0.3307979 α lambda -0.2438634E-04 maximum displ.: 0.1601869 α in ANC's #7, #6, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -156.6785919 -0.156679E+03 0.109E-01 0.09 0.0 T 2 -156.6784152 0.176797E-03 0.223E-01 0.10 1.0 T 3 -156.6784385 -0.233828E-04 0.792E-02 0.08 1.0 T 4 -156.6785010 -0.625110E-04 0.707E-02 0.10 1.0 T 5 -156.6785817 -0.806817E-04 0.357E-02 0.10 1.0 T 6 -156.6786283 -0.465886E-04 0.534E-03 0.09 1.9 T 7 -156.6786275 0.843346E-06 0.523E-03 0.09 1.9 T 8 -156.6786272 0.245833E-06 0.560E-03 0.10 1.8 T 9 -156.6786286 -0.138749E-05 0.732E-04 0.09 13.8 T 10 -156.6786286 -0.216224E-07 0.333E-04 0.09 30.3 T 11 -156.6786286 -0.198602E-08 0.244E-04 0.09 41.3 T SCC iter. ... 0 min, 0.293 sec gradient ... 0 min, 0.049 sec * total energy : -154.6583652 Eh change -0.2754886E-04 Eh gradient norm : 0.0014454 Eh/α predicted -0.1278703E-04 ( -53.58%) displ. norm : 0.3394271 α lambda -0.2437182E-04 maximum displ.: 0.1611390 α in ANC's #7, #6, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -156.6781624 -0.156678E+03 0.112E-01 0.09 0.0 T 2 -156.6777128 0.449605E-03 0.235E-01 0.11 1.0 T 3 -156.6768574 0.855406E-03 0.211E-01 0.07 1.0 T 4 -156.6781849 -0.132753E-02 0.378E-02 0.10 1.0 T 5 -156.6781959 -0.109607E-04 0.238E-02 0.10 1.0 T 6 -156.6782058 -0.990088E-05 0.571E-03 0.09 1.8 T 7 -156.6782053 0.489375E-06 0.454E-03 0.09 2.2 T 8 -156.6782052 0.995941E-07 0.488E-03 0.09 2.1 T 9 -156.6782062 -0.977529E-06 0.667E-04 0.09 15.2 T 10 -156.6782061 0.811019E-07 0.141E-03 0.09 7.2 T 11 -156.6782062 -0.845168E-07 0.327E-04 0.09 30.9 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.046 sec * total energy : -154.6583928 Eh change -0.2761051E-04 Eh gradient norm : 0.0012710 Eh/α predicted -0.1281175E-04 ( -53.60%) displ. norm : 0.2604159 α lambda -0.2285774E-04 maximum displ.: 0.1366448 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -156.6786475 -0.156679E+03 0.840E-02 0.09 0.0 T 2 -156.6776374 0.101015E-02 0.224E-01 0.13 1.0 T 3 -156.6771271 0.510229E-03 0.243E-01 0.06 1.0 T 4 -156.6786697 -0.154260E-02 0.315E-02 0.10 1.0 T 5 -156.6786497 0.200415E-04 0.371E-02 0.09 1.0 T 6 -156.6786828 -0.331187E-04 0.151E-02 0.09 1.0 T 7 -156.6786892 -0.639307E-05 0.402E-03 0.09 2.5 T 8 -156.6786895 -0.348081E-06 0.207E-03 0.09 4.9 T 9 -156.6786897 -0.114830E-06 0.415E-04 0.09 24.3 T 10 -156.6786896 0.226165E-07 0.807E-04 0.09 12.5 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.042 sec * total energy : -154.6584197 Eh change -0.2691839E-04 Eh gradient norm : 0.0010255 Eh/α predicted -0.1177379E-04 ( -56.26%) displ. norm : 0.2426421 α lambda -0.2366751E-04 maximum displ.: 0.1367007 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -156.6785772 -0.156679E+03 0.826E-02 0.09 0.0 T 2 -156.6766497 0.192745E-02 0.279E-01 0.15 1.0 T 3 -156.6780200 -0.137032E-02 0.181E-01 0.07 1.0 T 4 -156.6786129 -0.592848E-03 0.372E-02 0.10 1.0 T 5 -156.6784337 0.179157E-03 0.791E-02 0.08 1.0 T 6 -156.6786371 -0.203352E-03 0.190E-02 0.09 1.0 T 7 -156.6786432 -0.610131E-05 0.113E-02 0.09 1.0 T 8 -156.6786469 -0.378125E-05 0.364E-03 0.09 2.8 T 9 -156.6786475 -0.522776E-06 0.509E-04 0.09 19.8 T 10 -156.6786474 0.470540E-07 0.112E-03 0.09 9.0 T 11 -156.6786475 -0.439545E-07 0.357E-04 0.09 28.3 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.045 sec * total energy : -154.6584474 Eh change -0.2763786E-04 Eh gradient norm : 0.0011602 Eh/α predicted -0.1214542E-04 ( -56.06%) displ. norm : 0.2126808 α lambda -0.2376340E-04 maximum displ.: 0.1293791 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -156.6790754 -0.156679E+03 0.622E-02 0.09 0.0 T 2 -156.6778072 0.126824E-02 0.225E-01 0.13 1.0 T 3 -156.6787590 -0.951808E-03 0.137E-01 0.08 1.0 T 4 -156.6791067 -0.347711E-03 0.214E-02 0.09 1.0 T 5 -156.6790784 0.282556E-04 0.347E-02 0.09 1.0 T 6 -156.6791121 -0.336761E-04 0.988E-03 0.09 1.0 T 7 -156.6791141 -0.199844E-05 0.414E-03 0.09 2.4 T 8 -156.6791146 -0.498049E-06 0.728E-04 0.09 13.9 T 9 -156.6791146 0.108847E-08 0.553E-04 0.09 18.3 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.040 sec * total energy : -154.6584733 Eh change -0.2587845E-04 Eh gradient norm : 0.0015215 Eh/α predicted -0.1212351E-04 ( -53.15%) displ. norm : 0.1840848 α lambda -0.1835211E-04 maximum displ.: 0.1142320 α in ANC's #6, #3, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -156.6785890 -0.156679E+03 0.580E-02 0.09 0.0 T 2 -156.6783088 0.280291E-03 0.135E-01 0.11 1.0 T 3 -156.6778163 0.492434E-03 0.174E-01 0.07 1.0 T 4 -156.6786031 -0.786820E-03 0.136E-02 0.09 1.0 T 5 -156.6786022 0.980950E-06 0.124E-02 0.09 1.0 T 6 -156.6786038 -0.167473E-05 0.460E-03 0.09 2.2 T 7 -156.6786038 0.623079E-07 0.345E-03 0.09 2.9 T 8 -156.6786040 -0.271934E-06 0.236E-03 0.09 4.3 T 9 -156.6786042 -0.190440E-06 0.475E-04 0.09 21.3 T 10 -156.6786042 0.467239E-07 0.119E-03 0.09 8.5 T 11 -156.6786042 -0.521380E-07 0.125E-04 0.09 81.1 T SCC iter. ... 0 min, 0.235 sec gradient ... 0 min, 0.032 sec * total energy : -154.6584941 Eh change -0.2082766E-04 Eh gradient norm : 0.0008403 Eh/α predicted -0.9318515E-05 ( -55.26%) displ. norm : 0.1481370 α lambda -0.1713714E-04 maximum displ.: 0.0948159 α in ANC's #6, #3, #11, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -156.6793883 -0.156679E+03 0.313E-02 0.09 0.0 T 2 -156.6793606 0.276833E-04 0.662E-02 0.09 1.0 T 3 -156.6793282 0.324099E-04 0.514E-02 0.10 1.0 T 4 -156.6793805 -0.523203E-04 0.206E-02 0.09 1.0 T 5 -156.6793693 0.111992E-04 0.247E-02 0.10 1.0 T 6 -156.6793912 -0.219309E-04 0.171E-03 0.09 5.9 T 7 -156.6793911 0.192405E-06 0.264E-03 0.09 3.8 T 8 -156.6793912 -0.156627E-06 0.154E-03 0.09 6.6 T 9 -156.6793913 -0.904050E-07 0.175E-04 0.09 57.8 T 10 -156.6793913 0.574175E-09 0.190E-04 0.09 53.1 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.039 sec * total energy : -154.6585124 Eh change -0.1826809E-04 Eh gradient norm : 0.0010881 Eh/α predicted -0.8656378E-05 ( -52.61%) displ. norm : 0.1281458 α lambda -0.1403800E-04 maximum displ.: 0.0846467 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -156.6790119 -0.156679E+03 0.320E-02 0.09 0.0 T 2 -156.6786206 0.391305E-03 0.138E-01 0.08 1.0 T 3 -156.6789130 -0.292433E-03 0.675E-02 0.10 1.0 T 4 -156.6790176 -0.104614E-03 0.943E-03 0.09 1.1 T 5 -156.6790101 0.755543E-05 0.158E-02 0.10 1.0 T 6 -156.6790186 -0.853512E-05 0.304E-03 0.09 3.3 T 7 -156.6790187 -0.104885E-06 0.196E-03 0.09 5.1 T 8 -156.6790188 -0.398068E-07 0.176E-03 0.09 5.7 T 9 -156.6790189 -0.112293E-06 0.181E-04 0.09 55.8 T 10 -156.6790189 0.959000E-08 0.522E-04 0.09 19.4 T SCC iter. ... 0 min, 0.291 sec gradient ... 0 min, 0.046 sec * total energy : -154.6585280 Eh change -0.1562041E-04 Eh gradient norm : 0.0008131 Eh/α predicted -0.7074709E-05 ( -54.71%) displ. norm : 0.1009284 α lambda -0.1000428E-04 maximum displ.: 0.0680815 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -156.6789875 -0.156679E+03 0.211E-02 0.10 0.0 T 2 -156.6786169 0.370604E-03 0.124E-01 0.08 1.0 T 3 -156.6789821 -0.365242E-03 0.272E-02 0.10 1.0 T 4 -156.6789919 -0.974412E-05 0.756E-03 0.09 1.3 T 5 -156.6789847 0.723857E-05 0.147E-02 0.10 1.0 T 6 -156.6789926 -0.793030E-05 0.149E-03 0.09 6.8 T 7 -156.6789925 0.383504E-07 0.160E-03 0.09 6.3 T 8 -156.6789926 -0.707485E-07 0.929E-04 0.09 10.9 T 9 -156.6789926 -0.321241E-07 0.129E-04 0.09 78.5 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.046 sec * total energy : -154.6585399 Eh change -0.1193593E-04 Eh gradient norm : 0.0008235 Eh/α predicted -0.5028822E-05 ( -57.87%) displ. norm : 0.1064691 α lambda -0.1092651E-04 maximum displ.: 0.0705549 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -156.6790012 -0.156679E+03 0.201E-02 0.10 0.0 T 2 -156.6786423 0.358861E-03 0.121E-01 0.08 1.0 T 3 -156.6789995 -0.357124E-03 0.230E-02 0.10 1.0 T 4 -156.6790060 -0.650344E-05 0.697E-03 0.09 1.5 T 5 -156.6789996 0.631992E-05 0.133E-02 0.10 1.0 T 6 -156.6790062 -0.655964E-05 0.165E-03 0.09 6.1 T 7 -156.6790062 -0.339587E-07 0.108E-03 0.09 9.4 T 8 -156.6790062 0.294345E-07 0.148E-03 0.09 6.8 T 9 -156.6790063 -0.833732E-07 0.137E-04 0.09 73.8 T 10 -156.6790063 -0.333131E-09 0.681E-05 0.09 148.4 T SCC iter. ... 0 min, 0.302 sec gradient ... 0 min, 0.046 sec * total energy : -154.6585534 Eh change -0.1344918E-04 Eh gradient norm : 0.0007834 Eh/α predicted -0.5492247E-05 ( -59.16%) displ. norm : 0.1444061 α lambda -0.1395687E-04 maximum displ.: 0.0938142 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -156.6788884 -0.156679E+03 0.212E-02 0.09 0.0 T 2 -156.6787565 0.131888E-03 0.792E-02 0.08 1.0 T 3 -156.6788597 -0.103131E-03 0.382E-02 0.10 1.0 T 4 -156.6788903 -0.306122E-04 0.977E-03 0.09 1.0 T 5 -156.6788863 0.400706E-05 0.113E-02 0.10 1.0 T 6 -156.6788911 -0.480263E-05 0.197E-03 0.09 5.1 T 7 -156.6788912 -0.915585E-07 0.796E-04 0.09 12.7 T 8 -156.6788911 0.465237E-07 0.146E-03 0.09 6.9 T 9 -156.6788912 -0.700083E-07 0.508E-04 0.09 19.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.035 sec * total energy : -154.6585709 Eh change -0.1756151E-04 Eh gradient norm : 0.0007838 Eh/α predicted -0.7044402E-05 ( -59.89%) displ. norm : 0.2038777 α lambda -0.1777607E-04 maximum displ.: 0.1318402 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -156.6786759 -0.156679E+03 0.315E-02 0.09 0.0 T 2 -156.6785812 0.947110E-04 0.816E-02 0.09 1.0 T 3 -156.6785629 0.182924E-04 0.709E-02 0.10 1.0 T 4 -156.6786767 -0.113783E-03 0.143E-02 0.09 1.0 T 5 -156.6786667 0.100548E-04 0.187E-02 0.10 1.0 T 6 -156.6786796 -0.129477E-04 0.144E-03 0.09 7.0 T 7 -156.6786795 0.996071E-07 0.181E-03 0.09 5.6 T 8 -156.6786794 0.129182E-06 0.277E-03 0.09 3.6 T 9 -156.6786797 -0.274649E-06 0.484E-04 0.09 20.9 T 10 -156.6786797 -0.720001E-08 0.100E-04 0.09 101.0 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.040 sec * total energy : -154.6585927 Eh change -0.2181759E-04 Eh gradient norm : 0.0010208 Eh/α predicted -0.9055225E-05 ( -58.50%) displ. norm : 0.2718891 α lambda -0.2065500E-04 maximum displ.: 0.1772579 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -156.6785149 -0.156679E+03 0.449E-02 0.09 0.0 T 2 -156.6784909 0.240412E-04 0.849E-02 0.09 1.0 T 3 -156.6784793 0.115597E-04 0.452E-02 0.10 1.0 T 4 -156.6784814 -0.211151E-05 0.400E-02 0.09 1.0 T 5 -156.6784886 -0.719769E-05 0.303E-02 0.10 1.0 T 6 -156.6785202 -0.315865E-04 0.312E-03 0.09 3.2 T 7 -156.6785198 0.360474E-06 0.434E-03 0.09 2.3 T 8 -156.6785202 -0.369400E-06 0.314E-03 0.09 3.2 T 9 -156.6785206 -0.355961E-06 0.204E-04 0.09 49.4 T 10 -156.6785206 0.577577E-08 0.438E-04 0.09 23.1 T SCC iter. ... 0 min, 0.237 sec gradient ... 0 min, 0.033 sec * total energy : -154.6586168 Eh change -0.2404512E-04 Eh gradient norm : 0.0010551 Eh/α predicted -0.1066830E-04 ( -55.63%) displ. norm : 0.3208102 α lambda -0.2040132E-04 maximum displ.: 0.2108799 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -156.6780873 -0.156678E+03 0.597E-02 0.09 0.0 T 2 -156.6780070 0.803680E-04 0.124E-01 0.09 1.0 T 3 -156.6779270 0.800018E-04 0.889E-02 0.11 1.0 T 4 -156.6780730 -0.146028E-03 0.334E-02 0.09 1.0 T 5 -156.6780448 0.282249E-04 0.400E-02 0.10 1.0 T 6 -156.6780975 -0.527748E-04 0.340E-03 0.09 3.0 T 7 -156.6780967 0.845400E-06 0.576E-03 0.09 1.8 T 8 -156.6780973 -0.604098E-06 0.418E-03 0.09 2.4 T 9 -156.6780979 -0.604388E-06 0.419E-04 0.09 24.1 T 10 -156.6780979 0.659017E-08 0.586E-04 0.09 17.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.039 sec * total energy : -154.6586399 Eh change -0.2309934E-04 Eh gradient norm : 0.0009839 Eh/α predicted -0.1067013E-04 ( -53.81%) displ. norm : 0.3615902 α lambda -0.1926269E-04 maximum displ.: 0.2382980 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -156.6780616 -0.156678E+03 0.723E-02 0.10 0.0 T 2 -156.6778885 0.173093E-03 0.161E-01 0.08 1.0 T 3 -156.6777279 0.160638E-03 0.128E-01 0.11 1.0 T 4 -156.6780584 -0.330546E-03 0.311E-02 0.09 1.0 T 5 -156.6780186 0.398108E-04 0.434E-02 0.10 1.0 T 6 -156.6780773 -0.586704E-04 0.290E-03 0.09 3.5 T 7 -156.6780759 0.134417E-05 0.666E-03 0.09 1.5 T 8 -156.6780768 -0.902513E-06 0.441E-03 0.10 2.3 T 9 -156.6780775 -0.644534E-06 0.434E-04 0.09 23.3 T 10 -156.6780775 0.118126E-07 0.729E-04 0.09 13.9 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.044 sec * total energy : -154.6586615 Eh change -0.2162888E-04 Eh gradient norm : 0.0008775 Eh/α predicted -0.1019425E-04 ( -52.87%) displ. norm : 0.3607073 α lambda -0.1737530E-04 maximum displ.: 0.2348886 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -156.6783238 -0.156678E+03 0.761E-02 0.10 0.0 T 2 -156.6779876 0.336183E-03 0.189E-01 0.08 1.0 T 3 -156.6778130 0.174612E-03 0.158E-01 0.12 1.0 T 4 -156.6783314 -0.518413E-03 0.272E-02 0.09 1.0 T 5 -156.6783126 0.188412E-04 0.331E-02 0.10 1.0 T 6 -156.6783423 -0.297059E-04 0.296E-03 0.10 3.4 T 7 -156.6783415 0.722085E-06 0.490E-03 0.09 2.1 T 8 -156.6783417 -0.131850E-06 0.467E-03 0.10 2.2 T 9 -156.6783424 -0.696165E-06 0.346E-04 0.10 29.2 T 10 -156.6783423 0.149761E-07 0.774E-04 0.10 13.1 T SCC iter. ... 0 min, 0.277 sec gradient ... 0 min, 0.046 sec * total energy : -154.6586802 Eh change -0.1865984E-04 Eh gradient norm : 0.0009731 Eh/α predicted -0.9191469E-05 ( -50.74%) displ. norm : 0.2278058 α lambda -0.1266688E-04 maximum displ.: 0.1404200 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -156.6791387 -0.156679E+03 0.489E-02 0.10 0.0 T 2 -156.6789010 0.237640E-03 0.137E-01 0.08 1.0 T 3 -156.6788826 0.184178E-04 0.112E-01 0.11 1.0 T 4 -156.6791425 -0.259919E-03 0.183E-02 0.09 1.0 T 5 -156.6791333 0.927993E-05 0.229E-02 0.10 1.0 T 6 -156.6791471 -0.138235E-04 0.221E-03 0.10 4.6 T 7 -156.6791467 0.395601E-06 0.369E-03 0.10 2.7 T 8 -156.6791469 -0.176933E-06 0.285E-03 0.10 3.5 T 9 -156.6791471 -0.259828E-06 0.325E-04 0.10 31.1 T 10 -156.6791471 0.447557E-08 0.498E-04 0.10 20.3 T SCC iter. ... 0 min, 0.275 sec gradient ... 0 min, 0.047 sec * total energy : -154.6586943 Eh change -0.1415937E-04 Eh gradient norm : 0.0008099 Eh/α predicted -0.6482377E-05 ( -54.22%) displ. norm : 0.1752007 α lambda -0.1105906E-04 maximum displ.: 0.0927423 α in ANC's #6, #1, #3, ... * RMSD in coord.: 0.4325061 α energy gain -0.5477999E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0081444082244782E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010189 0.010283 0.010342 0.010488 0.010523 0.010726 0.010856 0.010958 0.011223 0.011511 0.011522 Highest eigenvalues 2.268833 2.271204 2.275018 2.293488 2.306846 2.307964 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -156.6794778 -0.156679E+03 0.399E-02 0.10 0.0 T 2 -156.6792118 0.265940E-03 0.131E-01 0.08 1.0 T 3 -156.6793310 -0.119225E-03 0.860E-02 0.11 1.0 T 4 -156.6794812 -0.150192E-03 0.162E-02 0.10 1.0 T 5 -156.6794779 0.332510E-05 0.161E-02 0.10 1.0 T 6 -156.6794841 -0.619703E-05 0.196E-03 0.10 5.2 T 7 -156.6794839 0.167815E-06 0.253E-03 0.10 4.0 T 8 -156.6794840 -0.350931E-07 0.224E-03 0.10 4.5 T 9 -156.6794841 -0.162290E-06 0.354E-04 0.10 28.6 T 10 -156.6794841 0.778243E-09 0.348E-04 0.10 29.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.033 sec * total energy : -154.6587067 Eh change -0.1235723E-04 Eh gradient norm : 0.0006345 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0229414 α lambda -0.3568051E-06 maximum displ.: 0.0114817 α in ANC's #1, #17, #2, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -156.6792248 -0.156679E+03 0.686E-03 0.10 0.0 T 2 -156.6792223 0.252897E-05 0.162E-02 0.10 1.0 T 3 -156.6792206 0.162243E-05 0.139E-02 0.09 1.0 T 4 -156.6792243 -0.370671E-05 0.546E-03 0.10 1.8 T 5 -156.6792248 -0.478098E-06 0.253E-03 0.10 4.0 T 6 -156.6792250 -0.141030E-06 0.820E-04 0.10 12.3 T 7 -156.6792250 -0.640654E-08 0.640E-04 0.10 15.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.041 sec * total energy : -154.6587114 Eh change -0.4664863E-05 Eh gradient norm : 0.0003488 Eh/α predicted -0.1949725E-05 ( -58.20%) displ. norm : 0.0757584 α lambda -0.8845112E-05 maximum displ.: 0.0364534 α in ANC's #1, #2, #17, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0275482 Eh -17.2868 kcal/mol total RMSD : 1.5756741 a0 0.8338 Å total power (kW/mol): -0.7694451 (step) -2.7744 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 26.070 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 0.765 sec ( 2.936%) ANC generation ... 0 min, 0.092 sec ( 0.354%) coordinate transformation ... 0 min, 0.008 sec ( 0.029%) single point calculation ... 0 min, 24.971 sec ( 95.786%) optimization log ... 0 min, 0.038 sec ( 0.148%) hessian update ... 0 min, 0.023 sec ( 0.090%) rational function ... 0 min, 0.029 sec ( 0.111%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.51129348462037 3.05576274659057 4.14374778912791 Mo -4.00841362243159 1.42217095283454 5.02351174692593 N -5.05134682356757 1.82899180633655 6.58563917462459 C -4.55713928656282 2.51129370941074 7.76967517064273 C -3.26200916429848 3.21071628318411 7.37308928845114 N -2.55437754440263 2.32491700827267 6.43094087823977 C -1.59621304095198 3.09605430034515 5.62475764177077 C -2.37452939832472 3.86479795493492 4.55770740141293 C -1.86005637396099 1.26222340875578 7.17888457367664 C -1.61158283271634 0.09243816420027 6.23365080597337 N -2.77390309413886 -0.02539210064347 5.37180605816195 H -1.71447947061357 4.07330383397349 3.70441087587997 H -2.72320569196359 4.83593950089706 4.93967588868695 H -0.91648231335355 2.39290636477077 5.13418690761338 H -1.00765442364378 3.77615487973871 6.25167267957000 H -1.46277660843793 -0.82719333409589 6.81487769957372 H -0.70302160736207 0.25143445896801 5.63270808578579 H -2.51160763747956 0.92761788411614 7.99053830551590 H -0.92259522547845 1.63279962818442 7.60867896548076 H -5.28894027255433 3.25024532922479 8.12136289700218 H -4.39695763222554 1.79200897572493 8.58624773993056 H -3.50436123888903 4.14760523503137 6.86338697277901 H -2.63755461799011 3.43451123424277 8.24532738353157 C -4.19376409910108 3.63787934151035 3.00084253733208 C -5.39691858254022 4.51618705756805 3.38374373507488 C -6.56530153886560 3.66657439972938 3.86352911985481 O -7.00038565728468 2.85696241521610 2.76307825669835 C -7.96520496542642 1.98178732050284 2.97422537535752 N -8.43029616405314 1.77286775650015 4.19109888302503 C -9.47974210878205 0.95275109058820 4.31873059123742 N -10.14656325610619 0.36359425679983 3.37426662247347 C -9.69397961328017 0.54339508513423 2.10847738583469 C -10.36938447573737 -0.02148240182139 1.00935591830007 C -9.86203067634086 0.19678155426288 -0.24857753948841 C -8.68230563737248 0.94190261072556 -0.39014834696970 N -8.03660323945430 1.48669139377729 0.61309572483546 C -8.54036225214973 1.31779177579651 1.84431276029266 C -2.64246941571590 -1.11480943175758 4.42427932404412 C -2.02370890027915 -0.61981006141522 3.09835792660916 C -2.43219298280757 -1.48978159656767 1.90932011301163 O -2.06908789078008 -0.87544469516025 0.67525472519119 C -2.87728007441721 0.02018137875638 0.14166767551370 N -4.01376506318035 0.35968485433299 0.72069224900318 C -4.80342750392837 1.24261939110655 0.07490227308777 N -4.56963262375605 1.81904294445031 -1.05985384422271 C -3.39819359194622 1.52041251409916 -1.67701563535705 C -3.05237652908457 2.11061909291670 -2.90994386545296 C -1.85470951980760 1.76663593725640 -3.48065169106312 C -1.01754804949394 0.84808016781450 -2.81906291252202 N -1.31142739785587 0.28360928542879 -1.67763759885805 C -2.48252342578328 0.60390310551844 -1.10738847450184 C -6.33413174378464 1.19805435379759 6.80596388051145 C -6.16712085356325 -0.26596595565993 7.26944115614758 C -7.31948373051350 -1.13096148012022 6.78000642523774 O -7.22491034017507 -1.18473681450226 5.34714898114090 C -8.21011678299120 -1.77383299924923 4.68639446412039 N -9.25125239866610 -2.24943610781227 5.33113704282858 C -10.19457830020477 -2.87052895760946 4.61241356672996 N -10.18335198965430 -3.11044931558978 3.33667726238105 C -9.12570331496551 -2.63870743709264 2.63680858816949 C -9.01572644261957 -2.85963453141148 1.24964060645542 C -7.92508637170738 -2.34588734021084 0.58961335146908 C -6.97733657669536 -1.60873279937120 1.30976460244906 N -7.04448175263555 -1.39168971281381 2.60373710770639 C -8.09076825225061 -1.91102038779513 3.26812295414327 H -3.49085278043377 4.24631926847503 2.41768071442774 H -4.56296162646606 2.83724465974741 2.34723097927092 H -5.12398116428197 5.21478574013327 4.17528256791900 H -5.70830931495345 5.08093058121471 2.50490595309583 H -7.40444684911066 4.28575802793658 4.19776545568898 H -6.25188365747588 3.01299615940689 4.69169780941647 H -9.82837385022236 0.79745528770378 5.33198619019530 H -11.26236844678956 -0.60087009624869 1.18479653141205 H -10.35254813923978 -0.20227174875366 -1.12179762081372 H -8.24409048282869 1.10882464906584 -1.36468677170783 H -2.02231166776846 -1.91649444201674 4.84256914467748 H -3.63843929876393 -1.53083327558643 4.21803285937934 H -0.93501184422236 -0.59336755973459 3.16103178462039 H -2.38825682045534 0.40499705929026 2.91758838031485 H -3.51359324772560 -1.66874744719600 1.92127571970668 H -1.89814952995447 -2.44202077601109 1.91524937055873 H -5.74393566115824 1.47666427622827 0.55891216698396 H -3.73571782228454 2.81165549704710 -3.36294448581719 H -1.54538562417060 2.18989732828475 -4.42290947772729 H -0.06465150197136 0.56590277575220 -3.24568098445824 H -6.89680775276746 1.19331233654053 5.86495625166070 H -6.92226703462618 1.75683431766114 7.54348680217874 H -5.23477728724173 -0.65614002016531 6.83536939464812 H -6.11722761897985 -0.33417605354534 8.35538740819690 H -8.29169928717081 -0.71464206582715 7.06020821814851 H -7.25643919866721 -2.15070553393904 7.17265867942913 H -11.04614595664604 -3.22715717956869 5.17630605384118 H -9.78413106734475 -3.42408872535345 0.74579175572997 H -7.79271708868652 -2.49588364056704 -0.46991340154378 H -6.12089779731451 -1.17052495301482 0.81389187853646 N -5.06671178270847 0.57785484952166 3.71839753747694 H -4.81689785123857 0.48880842101644 2.73020506142152 H -5.92898245450665 0.03758399983409 3.79820686491340 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9209 N1-C8=1.4554 N1-C24=1.4529 Mo2-N1=1.9209 Mo2-N3=1.9218 Mo2-N6=2.2159 Mo2-N11=1.9341 Mo2-N96=1.8805 N3-Mo2=1.9218 N3-C4=1.4532 N3-C52=1.4464 C4-N3=1.4532 C4-C5=1.5244 C4-H20=1.0978 C4-H21=1.0999 C5-C4=1.5244 C5-N6=1.4741 C5-H22=1.0938 C5-H23=1.0958 N6-Mo2=2.2159 N6-C5=1.4741 N6-C7=1.4706 N6-C9=1.4734 C7-N6=1.4706 C7-C8=1.5282 C7-H14=1.0941 C7-H15=1.0963 C8-N1=1.4554 C8-C7=1.5282 C8-H12=1.0988 C8-H13=1.1003 C9-N6=1.4734 C9-C10=1.5243 C9-H18=1.0933 C9-H19=1.0958 C10-C9=1.5243 C10-N11=1.4518 C10-H16=1.0980 C10-H17=1.1009 N11-Mo2=1.9341 N11-C10=1.4518 N11-C38=1.4498 H12-C8=1.0988 H13-C8=1.1003 H14-C7=1.0941 H15-C7=1.0963 H16-C10=1.0980 H17-C10=1.1009 H18-C9=1.0933 H19-C9=1.0958 H20-C4=1.0978 H21-C4=1.0999 H22-C5=1.0938 H23-C5=1.0958 C24-N1=1.4529 C24-C25=1.5381 C24-H66=1.0974 C24-H67=1.0975 C25-C24=1.5381 C25-C26=1.5222 C25-H68=1.0904 C25-H69=1.0901 C26-C25=1.5222 C26-O27=1.4338 C26-H70=1.0951 C26-H71=1.1006 O27-C26=1.4338 O27-C28=1.3196 C28-O27=1.3196 C28-N29=1.3194 C28-C37=1.4312 N29-C28=1.3194 N29-C30=1.3380 C30-N29=1.3380 C30-N31=1.2976 C30-H72=1.0828 N31-C30=1.2976 N31-C32=1.3562 C32-N31=1.3562 C32-C33=1.4083 C32-C37=1.4143 C33-C32=1.4083 C33-C34=1.3738 C33-H73=1.0788 C34-C33=1.3738 C34-C35=1.4025 C34-H74=1.0781 C35-C34=1.4025 C35-N36=1.3116 C35-H75=1.0815 N36-C35=1.3116 N36-C37=1.3410 C37-C28=1.4312 C37-C32=1.4143 C37-N36=1.3410 C38-N11=1.4498 C38-C39=1.5447 C38-H76=1.0965 C38-H77=1.0989 C39-C38=1.5447 C39-C40=1.5289 C39-H78=1.0908 C39-H79=1.1026 C40-C39=1.5289 C40-O41=1.4255 C40-H80=1.0962 C40-H81=1.0918 O41-C40=1.4255 O41-C42=1.3191 C42-O41=1.3191 C42-N43=1.3199 C42-C51=1.4341 N43-C42=1.3199 N43-C44=1.3491 C44-N43=1.3491 C44-N45=1.2941 C44-H82=1.0833 N45-C44=1.2941 N45-C46=1.3573 C46-N45=1.3573 C46-C47=1.4100 C46-C51=1.4152 C47-C46=1.4100 C47-C48=1.3706 C47-H83=1.0787 C48-C47=1.3706 C48-C49=1.4079 C48-H84=1.0783 C49-C48=1.4079 C49-N50=1.3068 C49-H85=1.0815 N50-C49=1.3068 N50-C51=1.3414 C51-C42=1.4341 C51-C46=1.4152 C51-N50=1.3414 C52-N3=1.4464 C52-C53=1.5447 C52-H86=1.0964 C52-H87=1.0964 C53-C52=1.5447 C53-C54=1.5217 C53-H88=1.1000 C53-H89=1.0892 C54-C53=1.5217 C54-O55=1.4370 C54-H90=1.0941 C54-H91=1.0945 O55-C54=1.4370 O55-C56=1.3245 C56-O55=1.3245 C56-N57=1.3137 C56-C65=1.4299 N57-C56=1.3137 N57-C58=1.3387 C58-N57=1.3387 C58-N59=1.2981 C58-H92=1.0818 N59-C58=1.2981 N59-C60=1.3531 C60-N59=1.3531 C60-C61=1.4089 C60-C65=1.4139 C61-C60=1.4089 C61-C62=1.3744 C61-H93=1.0784 C62-C61=1.3744 C62-C63=1.4001 C62-H94=1.0782 C63-C62=1.4001 C63-N64=1.3138 C63-H95=1.0823 N64-C63=1.3138 N64-C65=1.3438 C65-C56=1.4299 C65-C60=1.4139 C65-N64=1.3438 H66-C24=1.0974 H67-C24=1.0975 H68-C25=1.0904 H69-C25=1.0901 H70-C26=1.0951 H71-C26=1.1006 H72-C30=1.0828 H73-C33=1.0788 H74-C34=1.0781 H75-C35=1.0815 H76-C38=1.0965 H77-C38=1.0989 H78-C39=1.0908 H79-C39=1.1026 H80-C40=1.0962 H81-C40=1.0918 H82-C44=1.0833 H83-C47=1.0787 H84-C48=1.0783 H85-C49=1.0815 H86-C52=1.0964 H87-C52=1.0964 H88-C53=1.1000 H89-C53=1.0892 H90-C54=1.0941 H91-C54=1.0945 H92-C58=1.0818 H93-C61=1.0784 H94-C62=1.0782 H95-C63=1.0823 N96-Mo2=1.8805 N96-H97=1.0232 N96-H98=1.0207 H97-N96=1.0232 H98-N96=1.0207 C H Rav=1.0916 sigma=0.0078 Rmin=1.0781 Rmax=1.1026 42 C C Rav=1.4530 sigma=0.0624 Rmin=1.3706 Rmax=1.5447 24 N H Rav=1.0219 sigma=0.0012 Rmin=1.0207 Rmax=1.0232 2 N C Rav=1.3712 sigma=0.0644 Rmin=1.2941 Rmax=1.4741 27 O C Rav=1.3766 sigma=0.0556 Rmin=1.3191 Rmax=1.4370 6 Mo N Rav=1.9746 sigma=0.1220 Rmin=1.8805 Rmax=2.2159 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.00 C24-N1-Mo2=125.41 C24-N1-C8=111.59 N3-Mo2-N1=109.43 N6-Mo2-N1= 76.97 N6-Mo2-N3= 75.73 N11-Mo2-N1=123.63 N11-Mo2-N3=111.00 N11-Mo2-N6= 76.80 N96-Mo2-N1=102.10 N96-Mo2-N3=110.72 N96-Mo2-N6=173.24 N96-Mo2-N11= 98.52 C4-N3-Mo2=125.25 C52-N3-Mo2=120.85 C52-N3-C4=112.48 C5-C4-N3=107.00 H20-C4-N3=110.51 H20-C4-C5=109.93 H21-C4-N3=110.33 H21-C4-C5=111.68 H21-C4-H20=107.42 N6-C5-C4=107.36 H22-C5-C4=109.03 H22-C5-N6=108.86 H23-C5-C4=111.76 H23-C5-N6=110.97 H23-C5-H22=108.80 C5-N6-Mo2=109.62 C7-N6-Mo2=107.04 C7-N6-C5=110.37 C9-N6-Mo2=109.74 C9-N6-C5=109.58 C9-N6-C7=110.45 C8-C7-N6=108.34 H14-C7-N6=108.28 H14-C7-C8=109.06 H15-C7-N6=111.20 H15-C7-C8=111.14 H15-C7-H14=108.76 C7-C8-N1=108.47 H12-C8-N1=110.72 H12-C8-C7=109.38 H13-C8-N1=109.99 H13-C8-C7=111.28 H13-C8-H12=107.01 C10-C9-N6=108.39 H18-C9-N6=108.47 H18-C9-C10=108.82 H19-C9-N6=111.00 H19-C9-C10=111.30 H19-C9-H18=108.79 N11-C10-C9=107.45 H16-C10-C9=109.67 H16-C10-N11=110.78 H17-C10-C9=111.24 H17-C10-N11=110.39 H17-C10-H16=107.34 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 82.28 N3-Mo2-N1-C24=262.01 N6-Mo2-N1-C8= 12.76 N6-Mo2-N1-C24=192.48 N11-Mo2-N1-C8=308.56 N11-Mo2-N1-C24=128.29 N96-Mo2-N1-C8=199.63 N96-Mo2-N1-C24= 19.35 C4-N3-Mo2-N1=293.42 C4-N3-Mo2-N6= 3.77 C4-N3-Mo2-N11= 73.29 C4-N3-Mo2-N96=181.64 C52-N3-Mo2-N1=128.11 C52-N3-Mo2-N6=198.46 C52-N3-Mo2-N11=267.97 C52-N3-Mo2-N96= 16.33 C5-C4-N3-Mo2= 17.67 C5-C4-N3-C52=184.04 H20-C4-N3-Mo2=137.33 H20-C4-N3-C52=303.71 H21-C4-N3-Mo2=255.98 H21-C4-N3-C52= 62.36 N6-C5-C4-N3=322.79 N6-C5-C4-H20=202.75 N6-C5-C4-H21= 83.62 H22-C5-C4-N3= 80.57 H22-C5-C4-H20=320.53 H22-C5-C4-H21=201.39 H23-C5-C4-N3=200.88 H23-C5-C4-H20= 80.84 H23-C5-C4-H21=321.71 C5-N6-Mo2-N1= 88.85 C5-N6-Mo2-N3=334.57 C5-N6-Mo2-N11=218.50 C5-N6-Mo2-N96=171.74 C7-N6-Mo2-N1=329.14 C7-N6-Mo2-N3=214.86 C7-N6-Mo2-N11= 98.79 C7-N6-Mo2-N96= 52.03 C9-N6-Mo2-N1=209.25 C9-N6-Mo2-N3= 94.97 C9-N6-Mo2-N11=338.90 C9-N6-Mo2-N96=292.14 Mo2-N6-C5-C4= 40.92 Mo2-N6-C5-H22=283.03 Mo2-N6-C5-H23=163.32 C7-N6-C5-C4=158.57 C7-N6-C5-H22= 40.68 C7-N6-C5-H23=280.97 C9-N6-C5-C4=280.42 C9-N6-C5-H22=162.53 C9-N6-C5-H23= 42.82 C8-C7-N6-Mo2= 42.88 C8-C7-N6-C5=283.65 C8-C7-N6-C9=162.32 H14-C7-N6-Mo2=284.73 H14-C7-N6-C5=165.50 H14-C7-N6-C9= 44.16 H15-C7-N6-Mo2=165.30 H15-C7-N6-C5= 46.07 H15-C7-N6-C9=284.74 C7-C8-N1-Mo2= 7.69 C7-C8-N1-C24=187.94 H12-C8-N1-Mo2=127.71 H12-C8-N1-C24=307.96 H13-C8-N1-Mo2=245.77 H13-C8-N1-C24= 66.02 N1-C8-C7-N6=325.75 N1-C8-C7-H14= 83.40 N1-C8-C7-H15=203.29 H12-C8-C7-N6=204.89 H12-C8-C7-H14=322.55 H12-C8-C7-H15= 82.44 H13-C8-C7-N6= 86.88 H13-C8-C7-H14=204.53 H13-C8-C7-H15=324.42 C10-C9-N6-Mo2= 37.76 C10-C9-N6-C5=158.17 C10-C9-N6-C7=279.97 H18-C9-N6-Mo2=279.75 H18-C9-N6-C5= 40.17 H18-C9-N6-C7=161.97 H19-C9-N6-Mo2=160.28 H19-C9-N6-C5=280.70 H19-C9-N6-C7= 42.50 N11-C10-C9-N6=322.14 N11-C10-C9-H18= 79.92 N11-C10-C9-H19=199.80 H16-C10-C9-N6=201.66 H16-C10-C9-H18=319.44 H16-C10-C9-H19= 79.32 H17-C10-C9-N6= 83.08 H17-C10-C9-H18=200.85 H17-C10-C9-H19=320.73 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 153 : : # 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 -156.6792250 -0.156679E+03 0.113E-04 0.10 0.0 T 2 -156.6792250 0.137345E-07 0.819E-04 0.10 12.3 T 3 -156.6792250 -0.139176E-07 0.662E-05 0.10 152.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7916458 -21.5418 ... ... ... ... 135 2.0000 -0.4316610 -11.7461 136 2.0000 -0.4215861 -11.4719 137 2.0000 -0.4160013 -11.3200 138 2.0000 -0.4143855 -11.2760 139 2.0000 -0.4042634 -11.0006 140 2.0000 -0.4004926 -10.8980 141 0.8608 -0.3482353 -9.4760 (HOMO) 142 0.1284 -0.3446847 -9.3793 (LUMO) 143 0.0108 -0.3422110 -9.3120 144 0.0000 -0.3338839 -9.0854 145 -0.3181382 -8.6570 146 -0.3109416 -8.4612 ... ... ... 265 1.8909547 51.4555 ------------------------------------------------------------- HL-Gap 0.0035506 Eh 0.0966 eV Fermi-level -0.3604341 Eh -9.8079 eV SCC (total) 0 d, 0 h, 0 min, 0.113 sec SCC setup ... 0 min, 0.002 sec ( 1.640%) Dispersion ... 0 min, 0.002 sec ( 1.626%) classical contributions ... 0 min, 0.000 sec ( 0.123%) integral evaluation ... 0 min, 0.012 sec ( 10.702%) iterations ... 0 min, 0.062 sec ( 55.347%) molecular gradient ... 0 min, 0.033 sec ( 29.552%) printout ... 0 min, 0.001 sec ( 0.947%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.658711366128 Eh :: :: total w/o Gsasa/hb -154.617026624361 Eh :: :: gradient norm 0.000348445779 Eh/a0 :: :: HOMO-LUMO gap 0.096617506283 eV :: ::.................................................:: :: SCC energy -156.679224978275 Eh :: :: -> isotropic ES 0.267307344362 Eh :: :: -> anisotropic ES -0.016043135006 Eh :: :: -> anisotropic XC 0.106540734094 Eh :: :: -> dispersion -0.152419969449 Eh :: :: -> Gsolv -0.113011595335 Eh :: :: -> Gelec -0.071326853569 Eh :: :: -> Gsasa -0.046208621638 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.011550029868 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999993 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00035 estimated CPU time 47.86 min estimated wall time 3.99 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 10.47 20.02 23.83 31.59 31.98 33.25 eigval : 39.53 43.43 48.18 52.08 56.95 63.54 eigval : 69.80 73.54 76.81 83.62 89.30 93.51 eigval : 100.38 111.91 116.28 131.74 136.29 147.28 eigval : 153.15 157.35 157.89 171.45 174.88 177.41 eigval : 186.02 192.94 199.37 211.15 215.81 221.35 eigval : 226.13 240.88 244.08 250.93 252.90 256.62 eigval : 264.50 268.66 274.71 280.81 283.11 291.15 eigval : 296.37 310.15 363.44 369.18 373.82 383.39 eigval : 388.85 390.17 393.08 401.30 416.33 425.96 eigval : 429.84 432.39 434.69 446.58 454.51 457.21 eigval : 468.55 476.39 492.65 494.69 498.75 509.18 eigval : 512.93 520.61 521.31 529.11 536.04 544.09 eigval : 571.95 573.76 579.67 587.03 594.67 605.89 eigval : 607.48 611.64 624.63 627.18 638.62 647.16 eigval : 650.85 656.69 747.67 757.02 758.59 762.81 eigval : 774.95 777.17 790.08 793.90 794.96 798.08 eigval : 799.27 800.38 802.94 824.72 826.24 826.47 eigval : 835.84 862.78 863.17 886.55 891.58 894.59 eigval : 898.00 899.24 902.01 903.15 909.80 910.82 eigval : 911.76 915.96 920.64 922.47 927.40 928.65 eigval : 928.94 937.87 949.07 983.65 989.01 993.25 eigval : 1000.17 1020.17 1026.01 1032.34 1035.55 1052.19 eigval : 1063.52 1064.89 1068.84 1069.53 1072.27 1073.41 eigval : 1076.41 1077.47 1081.09 1088.95 1098.24 1101.69 eigval : 1103.26 1107.16 1112.67 1114.29 1116.68 1125.34 eigval : 1126.55 1128.18 1128.93 1130.77 1137.41 1145.07 eigval : 1168.95 1171.36 1174.44 1181.05 1193.23 1194.20 eigval : 1199.89 1202.33 1205.34 1207.06 1209.93 1217.75 eigval : 1219.09 1221.77 1223.41 1227.89 1235.96 1246.95 eigval : 1251.82 1254.32 1257.73 1257.75 1260.49 1262.20 eigval : 1273.83 1284.86 1287.21 1292.45 1293.97 1300.46 eigval : 1307.97 1315.57 1316.02 1319.47 1322.50 1325.36 eigval : 1326.43 1326.90 1327.43 1330.94 1331.85 1332.84 eigval : 1336.75 1341.57 1345.16 1350.63 1352.88 1364.11 eigval : 1375.69 1379.02 1381.36 1421.03 1423.70 1423.80 eigval : 1429.15 1430.46 1430.93 1436.71 1441.11 1450.82 eigval : 1454.35 1456.09 1456.32 1458.01 1458.88 1463.99 eigval : 1465.10 1470.98 1472.03 1481.76 1483.07 1484.05 eigval : 1503.41 1516.06 1525.97 1536.35 1536.65 1540.49 eigval : 1560.38 1573.50 1576.35 1584.57 2851.30 2854.22 eigval : 2861.24 2866.45 2871.32 2882.22 2885.73 2897.66 eigval : 2906.52 2906.66 2908.18 2915.65 2918.57 2924.04 eigval : 2925.57 2927.24 2930.67 2934.69 2935.67 2937.22 eigval : 2937.49 2956.19 2959.98 2965.77 2971.43 2985.15 eigval : 2997.81 3001.15 3009.31 3010.59 3049.80 3053.60 eigval : 3063.04 3066.58 3071.33 3071.40 3099.46 3100.13 eigval : 3102.53 3109.80 3111.00 3112.58 3263.96 3306.51 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7916460 -21.5418 ... ... ... ... 129 2.0000 -0.4544952 -12.3674 130 2.0000 -0.4540123 -12.3543 131 2.0000 -0.4502213 -12.2511 132 2.0000 -0.4487823 -12.2120 133 2.0000 -0.4483540 -12.2003 134 2.0000 -0.4399810 -11.9725 135 2.0000 -0.4316610 -11.7461 136 2.0000 -0.4215861 -11.4719 137 2.0000 -0.4160014 -11.3200 138 2.0000 -0.4143857 -11.2760 139 2.0000 -0.4042634 -11.0006 140 2.0000 -0.4004925 -10.8980 141 0.8608 -0.3482355 -9.4760 (HOMO) 142 0.1284 -0.3446849 -9.3794 (LUMO) 143 0.0108 -0.3422112 -9.3120 144 0.0000 -0.3338839 -9.0854 145 -0.3181384 -8.6570 146 -0.3109417 -8.4612 147 -0.3080117 -8.3814 148 -0.3040396 -8.2733 149 -0.2749279 -7.4812 150 -0.2721060 -7.4044 151 -0.2660491 -7.2396 152 -0.2469617 -6.7202 ... ... ... 265 1.8909544 51.4555 ------------------------------------------------------------- HL-Gap 0.0035506 Eh 0.0966 eV Fermi-level -0.3604342 Eh -9.8079 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.243 26.327 7.621 2 42 Mo 4.967 0.525 362.465 39.158 3 7 N 2.678 -0.237 26.187 7.600 4 6 C 3.822 -0.013 20.792 6.489 5 6 C 3.818 -0.031 21.109 6.539 6 7 N 3.537 -0.130 23.814 7.248 7 6 C 3.838 -0.029 21.063 6.529 8 6 C 3.839 -0.009 20.712 6.474 9 6 C 3.816 -0.031 21.109 6.539 10 6 C 3.827 -0.007 20.691 6.473 11 7 N 2.677 -0.249 26.481 7.643 12 1 H 0.923 0.075 2.030 2.228 13 1 H 0.923 0.079 1.990 2.206 14 1 H 0.924 0.096 1.820 2.110 15 1 H 0.924 0.102 1.764 2.077 16 1 H 0.923 0.082 1.954 2.186 17 1 H 0.923 0.070 2.085 2.258 18 1 H 0.924 0.101 1.773 2.082 19 1 H 0.924 0.101 1.776 2.084 20 1 H 0.924 0.084 1.938 2.177 21 1 H 0.923 0.081 1.970 2.195 22 1 H 0.924 0.098 1.799 2.098 23 1 H 0.924 0.104 1.748 2.068 24 6 C 3.820 0.001 20.543 6.450 25 6 C 3.800 -0.086 22.136 6.699 26 6 C 3.699 0.061 19.717 6.351 27 8 O 1.705 -0.235 17.896 5.712 28 6 C 2.864 0.259 22.655 7.802 29 7 N 1.832 -0.339 29.639 8.068 30 6 C 2.903 0.166 24.429 8.104 31 7 N 1.835 -0.316 29.044 7.986 32 6 C 2.992 0.101 25.754 8.325 33 6 C 2.923 -0.039 28.980 8.828 34 6 C 2.912 -0.042 29.044 8.837 35 6 C 2.908 0.060 26.653 8.465 36 7 N 1.836 -0.267 27.787 7.812 37 6 C 2.971 0.071 26.410 8.430 38 6 C 3.859 0.000 20.537 6.445 39 6 C 3.798 -0.079 22.008 6.680 40 6 C 3.698 0.060 19.727 6.353 41 8 O 1.705 -0.222 17.688 5.678 42 6 C 2.854 0.250 22.817 7.829 43 7 N 1.831 -0.351 29.970 8.112 44 6 C 2.892 0.140 24.948 8.189 45 7 N 1.834 -0.279 28.096 7.855 46 6 C 2.987 0.086 26.074 8.376 47 6 C 2.922 -0.025 28.628 8.774 48 6 C 2.913 -0.030 28.742 8.791 49 6 C 2.911 0.066 26.524 8.445 50 7 N 1.836 -0.222 26.686 7.655 51 6 C 2.973 0.047 26.950 8.515 52 6 C 3.862 -0.011 20.736 6.476 53 6 C 3.799 -0.083 22.079 6.690 54 6 C 3.699 0.060 19.723 6.351 55 8 O 1.705 -0.254 18.210 5.761 56 6 C 2.866 0.249 22.838 7.834 57 7 N 1.833 -0.320 29.148 8.001 58 6 C 2.906 0.158 24.588 8.131 59 7 N 1.835 -0.278 28.056 7.849 60 6 C 2.992 0.094 25.907 8.349 61 6 C 2.924 -0.035 28.873 8.812 62 6 C 2.912 -0.048 29.202 8.861 63 6 C 2.907 0.062 26.606 8.458 64 7 N 1.836 -0.293 28.441 7.903 65 6 C 2.969 0.077 26.287 8.410 66 1 H 0.924 0.066 2.133 2.284 67 1 H 0.924 0.056 2.252 2.347 68 1 H 0.924 0.096 1.818 2.109 69 1 H 0.925 0.089 1.891 2.150 70 1 H 0.924 0.078 2.002 2.213 71 1 H 0.923 0.088 1.901 2.156 72 1 H 0.925 0.043 2.403 2.424 73 1 H 0.926 0.072 2.066 2.247 74 1 H 0.926 0.082 1.956 2.187 75 1 H 0.925 0.066 2.131 2.283 76 1 H 0.924 0.076 2.018 2.222 77 1 H 0.923 0.056 2.247 2.344 78 1 H 0.924 0.091 1.865 2.136 79 1 H 0.923 0.069 2.096 2.264 80 1 H 0.924 0.049 2.330 2.387 81 1 H 0.924 0.097 1.816 2.108 82 1 H 0.925 0.069 2.099 2.266 83 1 H 0.926 0.081 1.971 2.195 84 1 H 0.926 0.082 1.959 2.189 85 1 H 0.925 0.073 2.052 2.240 86 1 H 0.924 0.065 2.139 2.287 87 1 H 0.924 0.073 2.048 2.238 88 1 H 0.923 0.092 1.859 2.132 89 1 H 0.925 0.099 1.791 2.093 90 1 H 0.924 0.070 2.084 2.258 91 1 H 0.924 0.079 1.988 2.205 92 1 H 0.925 0.062 2.174 2.306 93 1 H 0.926 0.084 1.942 2.179 94 1 H 0.926 0.070 2.082 2.256 95 1 H 0.925 0.038 2.470 2.458 96 7 N 2.575 -0.450 31.825 8.378 97 1 H 0.863 0.200 1.103 1.645 98 1 H 0.861 0.204 1.087 1.634 Mol. C6AA /au·bohr⁶ : 117287.178004 Mol. C8AA /au·bohr⁸ : 3110668.159198 Mol. α(0) /au : 536.352383 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 3.360 -- 2 Mo 1.143 24 C 0.997 8 C 0.992 2 42 Mo 6.354 -- 96 N 1.300 3 N 1.155 1 N 1.143 11 N 1.077 6 N 0.424 3 7 N 3.378 -- 2 Mo 1.155 52 C 1.002 4 C 0.988 4 6 C 3.969 -- 5 C 0.992 3 N 0.988 20 H 0.952 21 H 0.942 5 6 C 3.957 -- 4 C 0.992 6 N 0.960 23 H 0.959 22 H 0.944 6 7 N 3.473 -- 7 C 0.965 9 C 0.962 5 C 0.960 2 Mo 0.424 7 6 C 3.959 -- 8 C 0.989 6 N 0.965 15 H 0.959 14 H 0.944 8 6 C 3.975 -- 1 N 0.992 7 C 0.989 12 H 0.952 13 H 0.944 9 6 C 3.957 -- 10 C 0.992 6 N 0.962 19 H 0.959 18 H 0.946 10 6 C 3.975 -- 11 N 0.995 9 C 0.992 16 H 0.952 17 H 0.944 11 7 N 3.285 -- 2 Mo 1.077 38 C 1.005 10 C 0.995 12 1 H 0.993 -- 8 C 0.952 13 1 H 0.991 -- 8 C 0.944 14 1 H 0.990 -- 7 C 0.944 15 1 H 0.988 -- 7 C 0.959 16 1 H 0.990 -- 10 C 0.952 17 1 H 0.989 -- 10 C 0.944 18 1 H 0.989 -- 9 C 0.946 19 1 H 0.988 -- 9 C 0.959 20 1 H 0.991 -- 4 C 0.952 21 1 H 0.991 -- 4 C 0.942 22 1 H 0.989 -- 5 C 0.944 23 1 H 0.988 -- 5 C 0.959 24 6 C 3.976 -- 1 N 0.997 25 C 0.983 66 H 0.960 67 H 0.931 25 6 C 3.979 -- 26 C 1.005 24 C 0.983 69 H 0.967 68 H 0.960 26 6 C 3.906 -- 25 C 1.005 70 H 0.962 27 O 0.922 71 H 0.907 27 8 O 2.331 -- 28 C 1.170 26 C 0.922 28 6 C 3.915 -- 29 N 1.403 27 O 1.170 37 C 1.155 29 7 N 3.026 -- 28 C 1.403 30 C 1.317 30 6 C 3.959 -- 31 N 1.542 29 N 1.317 72 H 0.955 31 7 N 3.030 -- 30 C 1.542 32 C 1.240 32 6 C 3.978 -- 33 C 1.282 37 C 1.258 31 N 1.240 33 6 C 3.960 -- 34 C 1.527 32 C 1.282 73 H 0.964 34 6 C 3.972 -- 33 C 1.527 35 C 1.333 74 H 0.964 35 6 C 3.963 -- 36 N 1.507 34 C 1.333 75 H 0.961 36 7 N 3.037 -- 35 C 1.507 37 C 1.308 37 6 C 3.980 -- 36 N 1.308 32 C 1.258 28 C 1.155 38 6 C 3.982 -- 11 N 1.005 39 C 0.975 76 H 0.962 77 H 0.935 39 6 C 3.977 -- 40 C 0.995 38 C 0.975 78 H 0.970 79 H 0.920 40 6 C 3.915 -- 39 C 0.995 81 H 0.965 80 H 0.964 41 O 0.937 41 8 O 2.350 -- 42 C 1.176 40 C 0.937 42 6 C 3.937 -- 43 N 1.416 41 O 1.176 51 C 1.152 43 7 N 3.036 -- 42 C 1.416 44 C 1.287 44 6 C 3.961 -- 45 N 1.570 43 N 1.287 82 H 0.942 45 7 N 3.052 -- 44 C 1.570 46 C 1.239 46 6 C 3.979 -- 47 C 1.276 51 C 1.263 45 N 1.239 47 6 C 3.983 -- 48 C 1.552 46 C 1.276 83 H 0.963 50 N 0.106 48 6 C 3.984 -- 47 C 1.552 49 C 1.312 84 H 0.965 49 6 C 3.971 -- 50 N 1.537 48 C 1.312 85 H 0.960 50 7 N 3.066 -- 49 C 1.537 51 C 1.310 47 C 0.106 51 6 C 3.983 -- 50 N 1.310 46 C 1.263 42 C 1.152 52 6 C 3.975 -- 3 N 1.002 53 C 0.976 87 H 0.960 86 H 0.927 53 6 C 3.982 -- 54 C 1.008 52 C 0.976 89 H 0.967 88 H 0.927 54 6 C 3.903 -- 53 C 1.008 90 H 0.964 91 H 0.963 55 O 0.917 55 8 O 2.315 -- 56 C 1.154 54 C 0.917 56 6 C 3.920 -- 57 N 1.427 65 C 1.156 55 O 1.154 57 7 N 3.027 -- 56 C 1.427 58 C 1.313 58 6 C 3.955 -- 59 N 1.545 57 N 1.313 92 H 0.954 59 7 N 3.040 -- 58 C 1.545 60 C 1.251 60 6 C 3.981 -- 61 C 1.279 65 C 1.257 59 N 1.251 61 6 C 3.952 -- 62 C 1.522 60 C 1.279 93 H 0.963 62 6 C 3.973 -- 61 C 1.522 63 C 1.341 94 H 0.966 63 6 C 3.966 -- 64 N 1.498 62 C 1.341 95 H 0.960 64 7 N 3.032 -- 63 C 1.498 65 C 1.301 65 6 C 3.977 -- 64 N 1.301 60 C 1.257 56 C 1.156 66 1 H 0.995 -- 24 C 0.960 67 1 H 0.995 -- 24 C 0.931 68 1 H 0.990 -- 25 C 0.960 69 1 H 0.991 -- 25 C 0.967 70 1 H 0.992 -- 26 C 0.962 71 1 H 0.990 -- 26 C 0.907 72 1 H 0.997 -- 30 C 0.955 73 1 H 0.994 -- 33 C 0.964 74 1 H 0.993 -- 34 C 0.964 75 1 H 0.995 -- 35 C 0.961 76 1 H 0.994 -- 38 C 0.962 77 1 H 0.993 -- 38 C 0.935 78 1 H 0.991 -- 39 C 0.970 79 1 H 0.994 -- 39 C 0.920 80 1 H 0.997 -- 40 C 0.964 81 1 H 0.988 -- 40 C 0.965 82 1 H 0.995 -- 44 C 0.942 83 1 H 0.993 -- 47 C 0.963 84 1 H 0.993 -- 48 C 0.965 85 1 H 0.994 -- 49 C 0.960 86 1 H 0.995 -- 52 C 0.927 87 1 H 0.991 -- 52 C 0.960 88 1 H 0.991 -- 53 C 0.927 89 1 H 0.989 -- 53 C 0.967 90 1 H 0.994 -- 54 C 0.964 91 1 H 0.992 -- 54 C 0.963 92 1 H 0.996 -- 58 C 0.954 93 1 H 0.992 -- 61 C 0.963 94 1 H 0.994 -- 62 C 0.966 95 1 H 0.998 -- 63 C 0.960 96 7 N 3.303 -- 2 Mo 1.300 98 H 0.889 97 H 0.885 97 1 H 0.948 -- 96 N 0.885 98 1 H 0.948 -- 96 N 0.889 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.674 4.624 11.232 full: -4.414 4.124 9.896 29.468 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -104.523 -41.002 -52.690 -76.216 73.521 157.213 q+dip: -79.795 -34.913 -56.732 -64.402 65.644 136.528 full: -81.823 -37.140 -51.611 -62.246 66.779 133.435 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 816.7877336 center of mass at/Å : -5.4263037 0.6595364 3.1524071 moments of inertia/u·Å² : 0.8571788E+04 0.9201446E+04 0.1359193E+05 rotational constants/cm⁻¹ : 0.1966641E-02 0.1832063E-02 0.1240267E-02 * 105 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9208685 2 42 Mo 3 7 N 1.9218365 3 7 N 4 6 C 1.4531754 4 6 C 5 6 C 1.5244129 5 6 C 6 7 N 1.4741190 6 7 N 7 6 C 1.4705998 1 7 N 8 6 C 1.4553809 7 6 C 8 6 C 1.5281819 6 7 N 9 6 C 1.4733702 9 6 C 10 6 C 1.5243372 2 42 Mo 11 7 N 1.9341056 (max) 10 6 C 11 7 N 1.4517745 8 6 C 12 1 H 1.0987519 8 6 C 13 1 H 1.1002687 7 6 C 14 1 H 1.0941256 7 6 C 15 1 H 1.0963397 10 6 C 16 1 H 1.0980393 10 6 C 17 1 H 1.1008613 9 6 C 18 1 H 1.0932803 9 6 C 19 1 H 1.0958483 4 6 C 20 1 H 1.0978464 4 6 C 21 1 H 1.0999180 5 6 C 22 1 H 1.0937514 5 6 C 23 1 H 1.0958226 1 7 N 24 6 C 1.4528794 24 6 C 25 6 C 1.5380569 25 6 C 26 6 C 1.5222204 26 6 C 27 8 O 1.4337930 27 8 O 28 6 C 1.3196178 28 6 C 29 7 N 1.3193706 29 7 N 30 6 C 1.3379904 30 6 C 31 7 N 1.2976011 31 7 N 32 6 C 1.3562386 32 6 C 33 6 C 1.4083063 33 6 C 34 6 C 1.3738428 34 6 C 35 6 C 1.4024975 35 6 C 36 7 N 1.3115736 28 6 C 37 6 C 1.4312229 32 6 C 37 6 C 1.4143219 36 7 N 37 6 C 1.3409683 11 7 N 38 6 C 1.4497973 38 6 C 39 6 C 1.5446543 39 6 C 40 6 C 1.5288954 40 6 C 41 8 O 1.4255430 41 8 O 42 6 C 1.3191043 42 6 C 43 7 N 1.3198979 43 7 N 44 6 C 1.3491424 44 6 C 45 7 N 1.2940618 45 7 N 46 6 C 1.3573277 46 6 C 47 6 C 1.4099807 47 6 C 48 6 C 1.3705614 48 6 C 49 6 C 1.4079361 49 6 C 50 7 N 1.3068453 42 6 C 51 6 C 1.4341219 46 6 C 51 6 C 1.4152444 50 7 N 51 6 C 1.3413569 3 7 N 52 6 C 1.4464310 52 6 C 53 6 C 1.5446876 53 6 C 54 6 C 1.5217438 54 6 C 55 8 O 1.4369818 55 8 O 56 6 C 1.3244859 56 6 C 57 7 N 1.3137180 57 7 N 58 6 C 1.3387247 58 6 C 59 7 N 1.2981492 59 7 N 60 6 C 1.3531362 60 6 C 61 6 C 1.4089496 61 6 C 62 6 C 1.3744338 62 6 C 63 6 C 1.4000874 63 6 C 64 7 N 1.3137661 56 6 C 65 6 C 1.4298807 60 6 C 65 6 C 1.4139226 64 7 N 65 6 C 1.3438113 24 6 C 66 1 H 1.0974340 24 6 C 67 1 H 1.0975113 25 6 C 68 1 H 1.0904444 25 6 C 69 1 H 1.0900713 26 6 C 70 1 H 1.0951107 26 6 C 71 1 H 1.1005721 30 6 C 72 1 H 1.0827502 33 6 C 73 1 H 1.0788374 34 6 C 74 1 H 1.0781301 35 6 C 75 1 H 1.0814901 38 6 C 76 1 H 1.0964767 38 6 C 77 1 H 1.0988948 39 6 C 78 1 H 1.0908202 39 6 C 79 1 H 1.1026344 40 6 C 80 1 H 1.0961745 40 6 C 81 1 H 1.0917863 44 6 C 82 1 H 1.0833275 47 6 C 83 1 H 1.0787109 48 6 C 84 1 H 1.0782771 49 6 C 85 1 H 1.0814985 52 6 C 86 1 H 1.0964134 52 6 C 87 1 H 1.0963934 53 6 C 88 1 H 1.0999631 53 6 C 89 1 H 1.0892297 54 6 C 90 1 H 1.0940924 54 6 C 91 1 H 1.0945449 58 6 C 92 1 H 1.0818161 61 6 C 93 1 H 1.0783868 62 6 C 94 1 H 1.0782475 63 6 C 95 1 H 1.0823139 2 42 Mo 96 7 N 1.8804756 96 7 N 97 1 H 1.0231622 96 7 N 98 1 H 1.0206728 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0916002 1.1026344 1.0781301 6 C 6 C 24 1.4530208 1.5446876 1.3705614 1 H 7 N 2 1.0219175 1.0231622 1.0206728 6 C 7 N 27 1.3711558 1.4741190 1.2940618 6 C 8 O 6 1.3765876 1.4369818 1.3191043 7 N 42 Mo 4 1.9143216 1.9341056 1.8804756 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 10.47 20.02 23.83 31.59 31.98 33.25 eigval : 39.53 43.43 48.18 52.08 56.95 63.54 eigval : 69.80 73.54 76.81 83.62 89.30 93.51 eigval : 100.38 111.91 116.28 131.74 136.29 147.28 eigval : 153.15 157.35 157.89 171.45 174.88 177.41 eigval : 186.02 192.94 199.37 211.15 215.81 221.35 eigval : 226.13 240.88 244.08 250.93 252.90 256.62 eigval : 264.50 268.66 274.71 280.81 283.11 291.15 eigval : 296.37 310.15 363.44 369.18 373.82 383.39 eigval : 388.85 390.17 393.08 401.30 416.33 425.96 eigval : 429.84 432.39 434.69 446.58 454.51 457.21 eigval : 468.55 476.39 492.65 494.69 498.75 509.18 eigval : 512.93 520.61 521.31 529.11 536.04 544.09 eigval : 571.95 573.76 579.67 587.03 594.67 605.89 eigval : 607.48 611.64 624.63 627.18 638.62 647.16 eigval : 650.85 656.69 747.67 757.02 758.59 762.81 eigval : 774.95 777.17 790.08 793.90 794.96 798.08 eigval : 799.27 800.38 802.94 824.72 826.24 826.47 eigval : 835.84 862.78 863.17 886.55 891.58 894.59 eigval : 898.00 899.24 902.01 903.15 909.80 910.82 eigval : 911.76 915.96 920.64 922.47 927.40 928.65 eigval : 928.94 937.87 949.07 983.65 989.01 993.25 eigval : 1000.17 1020.17 1026.01 1032.34 1035.55 1052.19 eigval : 1063.52 1064.89 1068.84 1069.53 1072.27 1073.41 eigval : 1076.41 1077.47 1081.09 1088.95 1098.24 1101.69 eigval : 1103.26 1107.16 1112.67 1114.29 1116.68 1125.34 eigval : 1126.55 1128.18 1128.93 1130.77 1137.41 1145.07 eigval : 1168.95 1171.36 1174.44 1181.05 1193.23 1194.20 eigval : 1199.89 1202.33 1205.34 1207.06 1209.93 1217.75 eigval : 1219.09 1221.77 1223.41 1227.89 1235.96 1246.95 eigval : 1251.82 1254.32 1257.73 1257.75 1260.49 1262.20 eigval : 1273.83 1284.86 1287.21 1292.45 1293.97 1300.46 eigval : 1307.97 1315.57 1316.02 1319.47 1322.50 1325.36 eigval : 1326.43 1326.90 1327.43 1330.94 1331.85 1332.84 eigval : 1336.75 1341.57 1345.16 1350.63 1352.88 1364.11 eigval : 1375.69 1379.02 1381.36 1421.03 1423.70 1423.80 eigval : 1429.15 1430.46 1430.93 1436.71 1441.11 1450.82 eigval : 1454.35 1456.09 1456.32 1458.01 1458.88 1463.99 eigval : 1465.10 1470.98 1472.03 1481.76 1483.07 1484.05 eigval : 1503.41 1516.06 1525.97 1536.35 1536.65 1540.49 eigval : 1560.38 1573.50 1576.35 1584.57 2851.30 2854.22 eigval : 2861.24 2866.45 2871.32 2882.22 2885.73 2897.66 eigval : 2906.52 2906.66 2908.18 2915.65 2918.57 2924.04 eigval : 2925.57 2927.24 2930.67 2934.69 2935.67 2937.22 eigval : 2937.49 2956.19 2959.98 2965.77 2971.43 2985.15 eigval : 2997.81 3001.15 3009.31 3010.59 3049.80 3053.60 eigval : 3063.04 3066.58 3071.33 3071.40 3099.46 3100.13 eigval : 3102.53 3109.80 3111.00 3112.58 3263.96 3306.51 reduced masses (amu) 1: 20.08 2: 21.78 3: 22.05 4: 13.55 5: 17.99 6: 15.04 7: 13.41 8: 15.39 9: 13.56 10: 14.99 11: 12.00 12: 11.93 13: 14.12 14: 15.46 15: 12.52 16: 12.86 17: 14.86 18: 18.21 19: 13.60 20: 14.85 21: 18.43 22: 17.05 23: 12.58 24: 13.19 25: 14.18 26: 15.57 27: 13.00 28: 11.59 29: 15.59 30: 17.34 31: 13.99 32: 13.16 33: 12.52 34: 13.35 35: 12.05 36: 13.17 37: 15.55 38: 15.72 39: 11.19 40: 11.97 41: 17.61 42: 14.64 43: 13.35 44: 14.07 45: 17.19 46: 12.22 47: 12.99 48: 11.75 49: 14.54 50: 10.35 51: 11.64 52: 11.65 53: 11.29 54: 13.65 55: 21.92 56: 20.36 57: 12.13 58: 11.05 59: 10.46 60: 14.71 61: 11.10 62: 11.49 63: 10.66 64: 11.98 65: 10.41 66: 9.49 67: 9.89 68: 9.91 69: 8.15 70: 12.99 71: 10.65 72: 11.67 73: 11.49 74: 10.95 75: 12.41 76: 11.13 77: 11.81 78: 12.78 79: 12.07 80: 12.34 81: 12.49 82: 14.07 83: 14.44 84: 13.90 85: 11.24 86: 11.28 87: 11.26 88: 5.75 89: 9.72 90: 12.62 91: 12.47 92: 11.61 93: 16.28 94: 16.50 95: 11.45 96: 11.53 97: 11.88 98: 11.59 99: 10.21 100: 12.22 101: 12.17 102: 12.27 103: 10.34 104: 9.08 105: 4.33 106: 5.96 107: 6.98 108: 4.09 109: 5.61 110: 4.51 111: 6.65 112: 11.34 113: 11.71 114: 11.79 115: 4.20 116: 5.08 117: 4.93 118: 7.05 119: 6.95 120: 5.15 121: 10.54 122: 9.57 123: 10.68 124: 5.23 125: 5.18 126: 7.67 127: 4.20 128: 4.23 129: 3.61 130: 3.57 131: 6.03 132: 3.93 133: 7.36 134: 9.75 135: 9.05 136: 8.75 137: 8.53 138: 11.57 139: 7.78 140: 10.27 141: 7.64 142: 7.89 143: 7.88 144: 8.41 145: 7.69 146: 8.71 147: 7.52 148: 7.12 149: 8.08 150: 7.37 151: 7.40 152: 7.70 153: 9.24 154: 8.32 155: 9.77 156: 10.07 157: 9.66 158: 9.91 159: 9.32 160: 8.79 161: 8.82 162: 8.08 163: 6.56 164: 6.69 165: 4.21 166: 4.86 167: 7.80 168: 7.33 169: 3.40 170: 3.45 171: 3.34 172: 7.26 173: 6.71 174: 5.79 175: 5.07 176: 9.82 177: 9.29 178: 4.43 179: 4.42 180: 5.71 181: 5.61 182: 5.40 183: 5.17 184: 5.44 185: 3.15 186: 2.96 187: 3.32 188: 5.14 189: 4.21 190: 3.87 191: 5.79 192: 4.17 193: 5.51 194: 8.39 195: 9.56 196: 10.86 197: 4.99 198: 7.57 199: 6.27 200: 4.03 201: 4.25 202: 4.04 203: 5.23 204: 8.13 205: 4.59 206: 6.98 207: 8.36 208: 5.28 209: 7.29 210: 4.68 211: 4.97 212: 3.94 213: 3.99 214: 4.62 215: 9.68 216: 10.71 217: 11.36 218: 11.60 219: 11.33 220: 8.34 221: 9.18 222: 7.01 223: 5.39 224: 2.66 225: 3.60 226: 5.83 227: 1.92 228: 1.91 229: 1.99 230: 1.96 231: 2.05 232: 2.06 233: 2.10 234: 8.51 235: 4.69 236: 11.69 237: 11.48 238: 1.91 239: 1.87 240: 1.90 241: 11.07 242: 8.89 243: 11.95 244: 7.85 245: 11.94 246: 10.11 247: 12.26 248: 12.13 249: 11.99 250: 12.03 251: 1.73 252: 1.85 253: 1.91 254: 1.88 255: 1.76 256: 1.73 257: 1.78 258: 1.54 259: 1.64 260: 1.89 261: 1.57 262: 1.47 263: 1.95 264: 1.70 265: 1.67 266: 1.51 267: 1.77 268: 1.76 269: 1.68 270: 1.77 271: 1.96 272: 1.49 273: 1.71 274: 1.72 275: 1.73 276: 1.74 277: 1.77 278: 1.75 279: 1.76 280: 1.77 281: 1.81 282: 1.78 283: 1.79 284: 1.79 285: 1.81 286: 1.80 287: 1.80 288: 1.80 289: 1.80 290: 1.91 291: 1.90 292: 1.90 293: 1.86 294: 1.74 IR intensities (km·mol⁻¹) 1: 12.11 2: 2.04 3: 8.53 4: 1.08 5: 7.60 6: 39.20 7: 5.03 8: 7.41 9: 14.90 10: 4.86 11: 0.39 12: 2.01 13: 15.23 14: 5.89 15: 0.78 16: 4.12 17: 5.99 18: 3.08 19: 3.85 20: 12.91 21: 7.13 22: 19.42 23: 1.82 24: 0.23 25: 10.29 26: 2.60 27: 1.21 28: 40.49 29: 47.01 30: 72.29 31: 1.40 32: 18.47 33: 1.80 34: 35.22 35: 21.47 36: 1.02 37: 2.46 38: 11.19 39: 1.45 40: 55.91 41: 3.28 42: 3.90 43: 17.61 44:109.22 45: 0.91 46: 12.91 47: 11.65 48: 47.05 49: 14.44 50: 5.35 51:179.99 52: 1.63 53: 5.34 54: 14.49 55: 8.78 56: 71.82 57: 23.55 58:136.13 59: 39.77 60: 27.13 61: 26.37 62: 3.18 63: 28.04 64:137.94 65:288.57 66: 1.66 67: 4.58 68: 17.58 69: 50.34 70:107.20 71: 37.43 72: 99.20 73: 10.07 74: 23.74 75: 31.06 76: 48.47 77: 36.31 78: 4.13 79: 22.10 80: 1.34 81: 26.27 82: 16.73 83: 29.71 84: 28.66 85: 4.70 86: 0.98 87: 1.75 88: 52.65 89: 12.50 90: 3.80 91: 11.17 92: 7.70 93: 64.50 94: 13.49 95: 6.00 96: 25.26 97: 15.53 98: 35.28 99: 92.48 100: 5.47 101: 1.80 102: 1.53 103: 88.28 104: 53.93 105: 2.95 106: 26.36 107: 69.15 108: 81.73 109: 88.16 110: 10.11 111: 7.46 112: 5.01 113: 16.69 114: 11.70 115: 71.80 116: 6.33 117:175.96 118: 59.37 119: 36.60 120: 8.15 121: 23.68 122: 15.58 123: 36.21 124: 25.94 125: 20.01 126: 37.73 127: 11.63 128: 5.56 129: 14.53 130: 4.62 131: 79.27 132: 47.41 133:217.79 134: 14.41 135: 9.02 136: 29.66 137: 15.51 138: 49.43 139: 7.34 140: 56.58 141: 20.63 142: 5.06 143: 3.35 144: 61.13 145: 27.43 146: 49.59 147:164.02 148: 44.91 149: 32.76 150: 23.14 151:143.47 152:232.94 153: 50.45 154: 1.98 155: 80.23 156:211.27 157: 55.53 158:152.68 159: 84.76 160: 25.87 161: 75.93 162: 84.47 163: 39.32 164: 19.67 165: 27.46 166: 74.32 167: 5.28 168: 68.82 169: 7.09 170: 3.72 171: 54.34 172: 18.16 173: 41.18 174: 4.00 175: 7.11 176:151.04 177:111.04 178: 19.44 179: 59.43 180: 35.27 181: 40.49 182: 17.67 183: 10.64 184:274.48 185:224.64 186: 5.79 187: 9.13 188:400.49 189: 64.84 190: 5.69 191: 71.26 192: 20.37 193: 18.56 194: 64.25 195: 4.70 196: 48.40 197:222.20 198:302.33 199: 42.51 200: 40.38 201: 88.12 202: 77.98 203: 83.80 204:122.55 205:139.45 206: 86.75 207: 30.08 208: 25.78 209:413.85 210: 21.26 211: 86.85 212: 2.86 213: 27.57 214:167.83 215:207.21 216:149.77 217: 27.46 218:160.73 219: 11.84 220:156.54 221:117.00 222:291.68 223: 69.74 224:108.61 225: 4.49 226:165.65 227: 11.77 228:102.06 229: 41.26 230:100.82 231:166.99 232: 21.23 233: 30.83 234:214.13 235: 98.21 236:104.45 237:535.77 238:103.10 239: 23.10 240: 12.80 241:430.86 242:818.58 243: 5.97 244: 17.65 245:145.77 246:251.85 247:153.16 248: 46.37 249:273.56 250:103.24 251: 76.58 252: 12.93 253: 95.57 254: 25.90 255: 31.35 256: 66.15 257: 5.09 258:103.56 259:286.74 260:287.41 261:139.96 262: 49.43 263:567.50 264: 21.41 265:****** 266:385.49 267:402.49 268: 20.65 269:205.20 270:****** 271: 25.28 272:170.24 273: 83.89 274: 6.49 275: 40.47 276: 16.83 277:282.50 278: 26.98 279: 22.84 280:516.08 281: 28.44 282: 49.38 283: 18.19 284: 8.96 285: 29.53 286: 12.58 287: 4.16 288: 18.91 289: 15.96 290: 12.57 291: 3.28 292: 7.65 293:128.21 294: 2.99 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 288 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 10.47 -2.36144 ( 0.19%) -1.51976 ( 99.81%) -1.52137 2 20.02 -1.97731 ( 2.51%) -1.32763 ( 97.49%) -1.34392 3 23.83 -1.87430 ( 4.91%) -1.27608 ( 95.09%) -1.30543 4 31.59 -1.70753 ( 13.74%) -1.19258 ( 86.26%) -1.26334 5 31.98 -1.70033 ( 14.33%) -1.18897 ( 85.67%) -1.26224 6 33.25 -1.67726 ( 16.35%) -1.17742 ( 83.65%) -1.25916 7 39.53 -1.57491 ( 28.10%) -1.12611 ( 71.90%) -1.25223 8 43.43 -1.51941 ( 36.27%) -1.09827 ( 63.73%) -1.25104 9 48.18 -1.45821 ( 46.29%) -1.06755 ( 53.71%) -1.24839 10 52.08 -1.41227 ( 54.07%) -1.04447 ( 45.93%) -1.24333 11 56.95 -1.35957 ( 62.74%) -1.01797 ( 37.26%) -1.23227 12 63.54 -1.29524 ( 72.28%) -0.98557 ( 27.72%) -1.20939 13 69.80 -1.24003 ( 79.15%) -0.95773 ( 20.85%) -1.18118 14 73.54 -1.20935 ( 82.40%) -0.94224 ( 17.60%) -1.16233 15 76.81 -1.18386 ( 84.78%) -0.92935 ( 15.22%) -1.14512 16 83.62 -1.13416 ( 88.67%) -0.90419 ( 11.33%) -1.10809 17 89.30 -1.09581 ( 91.05%) -0.88474 ( 8.95%) -1.07692 18 93.51 -1.06896 ( 92.44%) -0.87109 ( 7.56%) -1.05401 19 100.38 -1.02771 ( 94.20%) -0.85009 ( 5.80%) -1.01741 20 111.91 -0.96467 ( 96.17%) -0.81787 ( 3.83%) -0.95904 21 116.28 -0.94256 ( 96.69%) -0.80654 ( 3.31%) -0.93806 22 131.74 -0.87076 ( 97.97%) -0.76955 ( 2.03%) -0.86870 23 136.29 -0.85130 ( 98.22%) -0.75948 ( 1.78%) -0.84967 24 147.28 -0.80713 ( 98.69%) -0.73652 ( 1.31%) -0.80620 25 153.15 -0.78496 ( 98.88%) -0.72494 ( 1.12%) -0.78429 26 157.35 -0.76964 ( 98.99%) -0.71692 ( 1.01%) -0.76911 27 157.89 -0.76772 ( 99.00%) -0.71591 ( 1.00%) -0.76720 28 171.45 -0.72139 ( 99.28%) -0.69150 ( 0.72%) -0.72118 29 174.88 -0.71030 ( 99.34%) -0.68563 ( 0.66%) -0.71013 30 177.41 -0.70228 ( 99.37%) -0.68137 ( 0.63%) -0.70214 31 186.02 -0.67595 ( 99.48%) -0.66734 ( 0.52%) -0.67591 32 192.94 -0.65574 ( 99.55%) -0.65651 ( 0.45%) -0.65574 33 199.37 -0.63771 ( 99.61%) -0.64680 ( 0.39%) -0.63775 34 211.15 -0.60636 ( 99.69%) -0.62980 ( 0.31%) -0.60643 35 215.81 -0.59450 ( 99.71%) -0.62333 ( 0.29%) -0.59459 36 221.35 -0.58080 ( 99.74%) -0.61582 ( 0.26%) -0.58089 37 226.13 -0.56931 ( 99.76%) -0.60950 ( 0.24%) -0.56941 38 240.88 -0.53558 ( 99.81%) -0.59077 ( 0.19%) -0.53568 39 244.08 -0.52860 ( 99.82%) -0.58686 ( 0.18%) -0.52870 40 250.93 -0.51402 ( 99.84%) -0.57866 ( 0.16%) -0.51412 41 252.90 -0.50992 ( 99.85%) -0.57635 ( 0.15%) -0.51002 42 256.62 -0.50228 ( 99.86%) -0.57202 ( 0.14%) -0.50238 43 264.50 -0.48654 ( 99.87%) -0.56306 ( 0.13%) -0.48663 44 268.66 -0.47847 ( 99.88%) -0.55844 ( 0.12%) -0.47856 45 274.71 -0.46701 ( 99.89%) -0.55184 ( 0.11%) -0.46710 46 280.81 -0.45578 ( 99.90%) -0.54533 ( 0.10%) -0.45587 47 283.11 -0.45164 ( 99.90%) -0.54292 ( 0.10%) -0.45173 48 291.15 -0.43747 ( 99.91%) -0.53463 ( 0.09%) -0.43755 49 296.37 -0.42853 ( 99.92%) -0.52936 ( 0.08%) -0.42861 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.839E+22 29092.297 178.156 181.948 ROT 0.791E+08 888.752 2.981 39.122 INT 0.664E+30 29981.049 181.136 221.069 TR 0.226E+29 1481.254 4.968 45.957 TOT 31462.3033 186.1046 267.0269 1117.2404 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.501384E-01 0.821342E+00 0.126873E+00 0.694469E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.964242026089 Eh :: ::.................................................:: :: total energy -154.658711368507 Eh :: :: zero point energy 0.771204051798 Eh :: :: G(RRHO) w/o ZPVE -0.076734709380 Eh :: :: G(RRHO) contrib. 0.694469342418 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.658711368507 Eh | | TOTAL ENTHALPY -153.837368944895 Eh | | TOTAL FREE ENERGY -153.964242026089 Eh | | GRADIENT NORM 0.000348628549 Eh/α | | HOMO-LUMO GAP 0.096617865966 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:19.112 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.845 sec * cpu-time: 0 d, 0 h, 8 min, 44.080 sec * ratio c/w: 11.188 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.416 sec * cpu-time: 0 d, 0 h, 0 min, 4.553 sec * ratio c/w: 10.958 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 26.194 sec * cpu-time: 0 d, 0 h, 4 min, 48.049 sec * ratio c/w: 10.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.735 sec * cpu-time: 0 d, 0 h, 3 min, 48.921 sec * ratio c/w: 11.599 speedup