----------------------------------------------------------- | ===================== | | 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 12:33:26.289 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node309 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 233 : : # atomic orbitals 229 : : # shells 123 : : # electrons 234 : : 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 -129.1536228 -0.129154E+03 0.698E+00 1.78 0.0 T 2 -127.9524838 0.120114E+01 0.718E+00 0.15 1.0 T 3 -130.5859357 -0.263345E+01 0.279E+00 1.35 1.0 T 4 -130.6357991 -0.498633E-01 0.258E+00 0.91 1.0 T 5 -130.6307176 0.508144E-02 0.116E+00 0.65 1.0 T 6 -130.6547493 -0.240317E-01 0.517E-01 0.95 1.0 T 7 -130.6629502 -0.820089E-02 0.342E-01 0.86 1.0 T 8 -130.6633879 -0.437732E-03 0.219E-01 0.86 1.0 T 9 -130.6633198 0.681902E-04 0.157E-01 0.83 1.0 T 10 -130.6637496 -0.429884E-03 0.127E-01 0.86 1.0 T 11 -130.6638369 -0.872678E-04 0.897E-02 0.84 1.0 T 12 -130.6638878 -0.508915E-04 0.704E-02 0.86 1.0 T 13 -130.6639147 -0.268659E-04 0.295E-02 0.86 1.0 T 14 -130.6639322 -0.175341E-04 0.865E-03 0.85 1.3 T 15 -130.6639330 -0.772842E-06 0.522E-03 0.85 2.2 T 16 -130.6639334 -0.424703E-06 0.389E-03 0.85 3.0 T 17 -130.6639336 -0.206482E-06 0.223E-03 0.85 5.2 T 18 -130.6639336 -0.192000E-07 0.126E-03 0.85 9.2 T 19 -130.6639336 -0.148296E-07 0.851E-04 0.85 13.7 T 20 -130.6639336 -0.886305E-08 0.302E-04 0.85 38.5 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8531941 -23.2166 ... ... ... ... 112 2.0000 -0.4097129 -11.1489 113 2.0000 -0.4089186 -11.1272 114 2.0000 -0.4061300 -11.0514 115 2.0000 -0.4034489 -10.9784 116 2.0000 -0.3996465 -10.8749 117 1.0000 -0.3423039 -9.3146 118 1.0000 -0.3406417 -9.2693 (HOMO) 119 -0.3093031 -8.4166 (LUMO) 120 -0.2945203 -8.0143 121 -0.2916386 -7.9359 122 -0.2749729 -7.4824 123 -0.2684332 -7.3044 ... ... ... 229 1.5610495 42.4783 ------------------------------------------------------------- HL-Gap 0.0313386 Eh 0.8528 eV Fermi-level -0.3479751 Eh -9.4689 eV transition dipole moment (au) for excitation: 117 118 X Y Z 0.5720 -0.7439 -0.0400 total (au/Debye): 0.939 2.387 dE (eV) : 0.045 oscillator strength : 0.13824E-02 SCC (total) 0 d, 0 h, 0 min, 0.277 sec SCC setup ... 0 min, 0.002 sec ( 0.900%) Dispersion ... 0 min, 0.002 sec ( 0.673%) classical contributions ... 0 min, 0.000 sec ( 0.063%) integral evaluation ... 0 min, 0.009 sec ( 3.074%) iterations ... 0 min, 0.185 sec ( 66.882%) molecular gradient ... 0 min, 0.028 sec ( 9.984%) printout ... 0 min, 0.051 sec ( 18.405%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.122641976451 Eh :: :: total w/o Gsasa/hb -129.077406002882 Eh :: :: gradient norm 0.079039033796 Eh/a0 :: :: HOMO-LUMO gap 0.852766204394 eV :: ::.................................................:: :: SCC energy -130.663933641653 Eh :: :: -> isotropic ES 0.251866483135 Eh :: :: -> anisotropic ES -0.013173588964 Eh :: :: -> anisotropic XC 0.054922205221 Eh :: :: -> dispersion -0.111873290352 Eh :: :: -> Gsolv -0.092600040425 Eh :: :: -> Gelec -0.047364066857 Eh :: :: -> Gsasa -0.049759853440 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.537350141031 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000026 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : 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 9.9810350940888453E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010069 0.010179 0.010210 0.010387 0.010475 0.010704 0.010827 0.010909 0.011126 0.011207 0.011344 Highest eigenvalues 1.989909 2.056030 2.062932 2.212308 2.222977 2.223164 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -130.6639336 -0.130664E+03 0.183E-04 0.85 0.0 T 2 -130.6639336 -0.646025E-10 0.239E-04 0.85 48.6 T 3 -130.6639336 -0.221945E-09 0.105E-04 0.85 110.8 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.027 sec * total energy : -129.1226420 Eh change -0.1480942E-08 Eh gradient norm : 0.0790377 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3662715 α lambda -0.1587425E-01 maximum displ.: 0.0985084 α in ANC's #40, #53, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -130.7517529 -0.130752E+03 0.231E-01 0.90 0.0 T 2 -130.7514540 0.298823E-03 0.272E-01 0.95 1.0 T 3 -130.7522315 -0.777452E-03 0.105E-01 0.91 1.0 T 4 -130.7522430 -0.115196E-04 0.907E-02 0.91 1.0 T 5 -130.7522604 -0.173434E-04 0.302E-02 0.91 1.0 T 6 -130.7522682 -0.779760E-05 0.126E-02 0.91 1.0 T 7 -130.7522689 -0.742428E-06 0.836E-03 0.91 1.4 T 8 -130.7522693 -0.441954E-06 0.645E-03 0.91 1.8 T 9 -130.7522696 -0.232755E-06 0.513E-03 0.91 2.3 T 10 -130.7522697 -0.128250E-06 0.295E-03 0.91 3.9 T 11 -130.7522698 -0.936168E-07 0.203E-03 0.91 5.7 T 12 -130.7522698 -0.234535E-07 0.101E-03 0.91 11.5 T 13 -130.7522698 -0.517591E-08 0.453E-04 0.91 25.7 T 14 -130.7522698 -0.275222E-08 0.268E-04 0.91 43.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.027 sec * total energy : -129.1334935 Eh change -0.1085147E-01 Eh gradient norm : 0.0339927 Eh/α predicted -0.9002545E-02 ( -17.04%) displ. norm : 0.4072888 α lambda -0.5696091E-02 maximum displ.: 0.1289834 α in ANC's #14, #16, #28, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -130.7983851 -0.130798E+03 0.191E-01 0.93 0.0 T 2 -130.7979227 0.462479E-03 0.305E-01 1.01 1.0 T 3 -130.7989682 -0.104550E-02 0.744E-02 0.97 1.0 T 4 -130.7989498 0.183400E-04 0.565E-02 0.96 1.0 T 5 -130.7989721 -0.223329E-04 0.282E-02 0.97 1.0 T 6 -130.7989853 -0.131509E-04 0.119E-02 0.96 1.0 T 7 -130.7989863 -0.104307E-05 0.623E-03 0.97 1.9 T 8 -130.7989866 -0.297053E-06 0.515E-03 0.97 2.3 T 9 -130.7989868 -0.121254E-06 0.341E-03 0.97 3.4 T 10 -130.7989868 -0.839113E-07 0.210E-03 0.97 5.5 T 11 -130.7989869 -0.272768E-07 0.174E-03 0.97 6.7 T 12 -130.7989869 -0.220224E-07 0.641E-04 0.97 18.1 T 13 -130.7989869 -0.312986E-08 0.336E-04 0.97 34.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.027 sec * total energy : -129.1371794 Eh change -0.3685911E-02 Eh gradient norm : 0.0133678 Eh/α predicted -0.3320492E-02 ( -9.91%) displ. norm : 0.4090581 α lambda -0.2269794E-02 maximum displ.: 0.1504108 α in ANC's #14, #16, #6, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -130.8052446 -0.130805E+03 0.187E-01 0.96 0.0 T 2 -130.8048558 0.388873E-03 0.283E-01 1.02 1.0 T 3 -130.8055925 -0.736781E-03 0.686E-02 0.98 1.0 T 4 -130.8055701 0.224316E-04 0.546E-02 0.98 1.0 T 5 -130.8055901 -0.199965E-04 0.237E-02 0.99 1.0 T 6 -130.8056021 -0.119504E-04 0.891E-03 0.98 1.3 T 7 -130.8056023 -0.235744E-06 0.323E-03 0.98 3.6 T 8 -130.8056023 -0.378127E-07 0.245E-03 0.98 4.7 T 9 -130.8056024 -0.348459E-07 0.175E-03 0.98 6.6 T 10 -130.8056024 -0.205891E-07 0.108E-03 0.98 10.8 T 11 -130.8056024 -0.487077E-08 0.918E-04 0.98 12.7 T 12 -130.8056024 -0.501731E-08 0.416E-04 0.98 27.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.027 sec * total energy : -129.1388718 Eh change -0.1692458E-02 Eh gradient norm : 0.0126268 Eh/α predicted -0.1324823E-02 ( -21.72%) displ. norm : 0.5414370 α lambda -0.1982823E-02 maximum displ.: 0.2063402 α in ANC's #16, #14, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -130.8007122 -0.130801E+03 0.206E-01 0.97 0.0 T 2 -130.8002107 0.501413E-03 0.345E-01 1.03 1.0 T 3 -130.8010384 -0.827648E-03 0.630E-02 1.00 1.0 T 4 -130.8009853 0.530961E-04 0.592E-02 0.99 1.0 T 5 -130.8010388 -0.535166E-04 0.195E-02 1.00 1.0 T 6 -130.8010457 -0.687264E-05 0.716E-03 1.00 1.6 T 7 -130.8010459 -0.187399E-06 0.295E-03 1.00 3.9 T 8 -130.8010459 -0.408475E-07 0.212E-03 1.00 5.5 T 9 -130.8010459 -0.267633E-07 0.143E-03 1.00 8.1 T 10 -130.8010460 -0.176101E-07 0.912E-04 1.00 12.7 T 11 -130.8010460 -0.520367E-08 0.549E-04 1.00 21.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1403260 Eh change -0.1454188E-02 Eh gradient norm : 0.0119030 Eh/α predicted -0.1282057E-02 ( -11.84%) displ. norm : 0.5449007 α lambda -0.1430765E-02 maximum displ.: 0.2073601 α in ANC's #16, #14, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -130.7947907 -0.130795E+03 0.177E-01 0.99 0.0 T 2 -130.7946725 0.118175E-03 0.243E-01 1.01 1.0 T 3 -130.7949245 -0.252005E-03 0.693E-02 1.00 1.0 T 4 -130.7949186 0.587618E-05 0.606E-02 1.00 1.0 T 5 -130.7949293 -0.106324E-04 0.200E-02 1.00 1.0 T 6 -130.7949339 -0.467254E-05 0.522E-03 1.00 2.2 T 7 -130.7949342 -0.287626E-06 0.277E-03 1.00 4.2 T 8 -130.7949342 -0.328180E-07 0.187E-03 1.00 6.2 T 9 -130.7949343 -0.225585E-07 0.129E-03 1.00 9.0 T 10 -130.7949343 -0.106085E-07 0.105E-03 1.00 11.1 T 11 -130.7949343 -0.422742E-08 0.556E-04 1.00 20.9 T 12 -130.7949343 -0.262474E-08 0.412E-04 1.00 28.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.027 sec * total energy : -129.1413852 Eh change -0.1059238E-02 Eh gradient norm : 0.0108198 Eh/α predicted -0.9278040E-03 ( -12.41%) displ. norm : 0.5612893 α lambda -0.1215396E-02 maximum displ.: 0.2120979 α in ANC's #6, #16, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -130.7909992 -0.130791E+03 0.149E-01 1.00 0.0 T 2 -130.7909106 0.885898E-04 0.226E-01 1.01 1.0 T 3 -130.7910771 -0.166464E-03 0.554E-02 1.00 1.0 T 4 -130.7910684 0.869627E-05 0.421E-02 1.00 1.0 T 5 -130.7910788 -0.104405E-04 0.135E-02 1.00 1.0 T 6 -130.7910811 -0.232685E-05 0.389E-03 1.00 3.0 T 7 -130.7910813 -0.218264E-06 0.243E-03 1.00 4.8 T 8 -130.7910814 -0.186198E-07 0.161E-03 1.00 7.2 T 9 -130.7910814 -0.181245E-07 0.125E-03 1.00 9.3 T 10 -130.7910814 -0.499472E-08 0.101E-03 1.00 11.5 T 11 -130.7910814 -0.468552E-08 0.496E-04 1.00 23.5 T 12 -130.7910814 -0.542008E-08 0.268E-04 1.00 43.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.027 sec * total energy : -129.1423420 Eh change -0.9567499E-03 Eh gradient norm : 0.0127322 Eh/α predicted -0.7991561E-03 ( -16.47%) displ. norm : 0.5901116 α lambda -0.1239330E-02 maximum displ.: 0.2175082 α in ANC's #6, #14, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -130.7926563 -0.130793E+03 0.148E-01 1.01 0.0 T 2 -130.7926443 0.120088E-04 0.180E-01 1.00 1.0 T 3 -130.7927236 -0.793273E-04 0.692E-02 1.00 1.0 T 4 -130.7927225 0.115096E-05 0.498E-02 1.00 1.0 T 5 -130.7927293 -0.680881E-05 0.161E-02 1.00 1.0 T 6 -130.7927310 -0.171176E-05 0.480E-03 1.00 2.4 T 7 -130.7927311 -0.168098E-06 0.278E-03 1.00 4.2 T 8 -130.7927312 -0.206070E-07 0.208E-03 1.00 5.6 T 9 -130.7927312 -0.234179E-07 0.144E-03 1.00 8.1 T 10 -130.7927312 -0.852631E-08 0.950E-04 1.00 12.2 T 11 -130.7927312 -0.532359E-08 0.685E-04 1.00 17.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1433182 Eh change -0.9761723E-03 Eh gradient norm : 0.0105197 Eh/α predicted -0.8354694E-03 ( -14.41%) displ. norm : 0.6035724 α lambda -0.1104210E-02 maximum displ.: 0.2389331 α in ANC's #9, #6, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -130.7968906 -0.130797E+03 0.147E-01 1.01 0.0 T 2 -130.7968705 0.201030E-04 0.182E-01 1.01 1.0 T 3 -130.7969551 -0.845988E-04 0.714E-02 1.01 1.0 T 4 -130.7969562 -0.108116E-05 0.388E-02 1.01 1.0 T 5 -130.7969605 -0.425960E-05 0.187E-02 1.01 1.0 T 6 -130.7969627 -0.225608E-05 0.386E-03 1.01 3.0 T 7 -130.7969629 -0.137772E-06 0.312E-03 1.01 3.7 T 8 -130.7969629 -0.369403E-07 0.237E-03 1.01 4.9 T 9 -130.7969629 -0.291543E-07 0.159E-03 1.01 7.3 T 10 -130.7969629 -0.116810E-07 0.108E-03 1.01 10.7 T 11 -130.7969629 -0.100315E-07 0.763E-04 1.01 15.2 T 12 -130.7969629 -0.622822E-08 0.379E-04 1.01 30.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.027 sec * total energy : -129.1441489 Eh change -0.8307316E-03 Eh gradient norm : 0.0111698 Eh/α predicted -0.7532368E-03 ( -9.33%) displ. norm : 0.5776396 α lambda -0.9271197E-03 maximum displ.: 0.2726430 α in ANC's #9, #2, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -130.8021131 -0.130802E+03 0.147E-01 1.01 0.0 T 2 -130.8020804 0.327122E-04 0.174E-01 1.02 1.0 T 3 -130.8021655 -0.850541E-04 0.669E-02 1.01 1.0 T 4 -130.8021653 0.136717E-06 0.521E-02 1.01 1.0 T 5 -130.8021713 -0.596527E-05 0.165E-02 1.01 1.0 T 6 -130.8021729 -0.164137E-05 0.464E-03 1.01 2.5 T 7 -130.8021730 -0.655273E-07 0.327E-03 1.01 3.6 T 8 -130.8021730 -0.417528E-07 0.252E-03 1.01 4.6 T 9 -130.8021731 -0.320861E-07 0.179E-03 1.01 6.5 T 10 -130.8021731 -0.189520E-07 0.106E-03 1.01 11.0 T 11 -130.8021731 -0.112632E-07 0.589E-04 1.01 19.7 T 12 -130.8021731 -0.402235E-08 0.346E-04 1.01 33.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -129.1448316 Eh change -0.6827125E-03 Eh gradient norm : 0.0072088 Eh/α predicted -0.6182366E-03 ( -9.44%) displ. norm : 0.6184219 α lambda -0.7911378E-03 maximum displ.: 0.3022121 α in ANC's #9, #2, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -130.8018122 -0.130802E+03 0.145E-01 1.02 0.0 T 2 -130.8017310 0.811505E-04 0.195E-01 1.04 1.0 T 3 -130.8018864 -0.155339E-03 0.649E-02 1.03 1.0 T 4 -130.8018751 0.113058E-04 0.403E-02 1.03 1.0 T 5 -130.8018886 -0.135420E-04 0.153E-02 1.03 1.0 T 6 -130.8018923 -0.365973E-05 0.406E-03 1.03 2.9 T 7 -130.8018924 -0.100650E-06 0.341E-03 1.03 3.4 T 8 -130.8018924 -0.419666E-07 0.222E-03 1.03 5.2 T 9 -130.8018924 -0.304424E-07 0.183E-03 1.03 6.3 T 10 -130.8018924 -0.161959E-07 0.125E-03 1.03 9.3 T 11 -130.8018925 -0.124032E-07 0.754E-04 1.03 15.4 T 12 -130.8018925 -0.348430E-08 0.410E-04 1.03 28.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.027 sec * total energy : -129.1453943 Eh change -0.5626462E-03 Eh gradient norm : 0.0102691 Eh/α predicted -0.5468529E-03 ( -2.81%) displ. norm : 0.4464061 α lambda -0.6684147E-03 maximum displ.: 0.2676861 α in ANC's #9, #2, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -130.8058790 -0.130806E+03 0.102E-01 1.03 0.0 T 2 -130.8058091 0.699128E-04 0.119E-01 1.05 1.0 T 3 -130.8059341 -0.124972E-03 0.486E-02 1.04 1.0 T 4 -130.8059321 0.202966E-05 0.263E-02 1.04 1.0 T 5 -130.8059371 -0.500789E-05 0.117E-02 1.04 1.0 T 6 -130.8059411 -0.403271E-05 0.451E-03 1.04 2.6 T 7 -130.8059412 -0.744848E-07 0.251E-03 1.04 4.6 T 8 -130.8059412 -0.199058E-07 0.200E-03 1.04 5.8 T 9 -130.8059412 -0.269782E-07 0.136E-03 1.04 8.5 T 10 -130.8059412 -0.785514E-08 0.918E-04 1.04 12.7 T 11 -130.8059413 -0.955603E-08 0.873E-04 1.04 13.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1458654 Eh change -0.4711567E-03 Eh gradient norm : 0.0081729 Eh/α predicted -0.4008107E-03 ( -14.93%) displ. norm : 0.4955437 α lambda -0.5246874E-03 maximum displ.: 0.2859668 α in ANC's #9, #2, #14, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -130.8017815 -0.130802E+03 0.102E-01 1.05 0.0 T 2 -130.8017630 0.184573E-04 0.105E-01 1.06 1.0 T 3 -130.8018066 -0.435826E-04 0.563E-02 1.06 1.0 T 4 -130.8018064 0.228563E-06 0.317E-02 1.06 1.0 T 5 -130.8018132 -0.681719E-05 0.888E-03 1.06 1.3 T 6 -130.8018142 -0.983374E-06 0.334E-03 1.06 3.5 T 7 -130.8018142 -0.515514E-07 0.267E-03 1.06 4.4 T 8 -130.8018143 -0.280730E-07 0.168E-03 1.06 6.9 T 9 -130.8018143 -0.181098E-07 0.130E-03 1.06 8.9 T 10 -130.8018143 -0.628069E-08 0.103E-03 1.06 11.2 T 11 -130.8018143 -0.980361E-08 0.610E-04 1.06 19.1 T 12 -130.8018143 -0.293818E-08 0.304E-04 1.06 38.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.027 sec * total energy : -129.1462587 Eh change -0.3932595E-03 Eh gradient norm : 0.0068536 Eh/α predicted -0.3267679E-03 ( -16.91%) displ. norm : 0.4673959 α lambda -0.4634063E-03 maximum displ.: 0.2884361 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -130.8006849 -0.130801E+03 0.931E-02 1.06 0.0 T 2 -130.8006566 0.282646E-04 0.812E-02 1.08 1.0 T 3 -130.8007026 -0.460325E-04 0.564E-02 1.06 1.0 T 4 -130.8007183 -0.156782E-04 0.252E-02 1.07 1.0 T 5 -130.8007250 -0.665372E-05 0.953E-03 1.07 1.2 T 6 -130.8007261 -0.117418E-05 0.363E-03 1.07 3.2 T 7 -130.8007262 -0.100645E-06 0.260E-03 1.07 4.5 T 8 -130.8007262 -0.114150E-07 0.190E-03 1.07 6.1 T 9 -130.8007263 -0.331227E-07 0.122E-03 1.07 9.5 T 10 -130.8007263 -0.391594E-09 0.944E-04 1.07 12.3 T 11 -130.8007263 -0.106338E-07 0.855E-04 1.07 13.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1465828 Eh change -0.3241737E-03 Eh gradient norm : 0.0076584 Eh/α predicted -0.2823210E-03 ( -12.91%) displ. norm : 0.4179262 α lambda -0.3766016E-03 maximum displ.: 0.2544494 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -130.8011336 -0.130801E+03 0.797E-02 1.08 0.0 T 2 -130.8011418 -0.818663E-05 0.597E-02 1.08 1.0 T 3 -130.8011414 0.449956E-06 0.626E-02 1.08 1.0 T 4 -130.8011489 -0.758074E-05 0.109E-02 1.08 1.1 T 5 -130.8011544 -0.546176E-05 0.586E-03 1.08 2.0 T 6 -130.8011552 -0.756356E-06 0.385E-03 1.08 3.0 T 7 -130.8011553 -0.120429E-06 0.208E-03 1.08 5.6 T 8 -130.8011553 -0.516833E-07 0.163E-03 1.08 7.1 T 9 -130.8011553 -0.108369E-07 0.122E-03 1.08 9.6 T 10 -130.8011553 0.444743E-09 0.960E-04 1.08 12.1 T 11 -130.8011554 -0.140618E-07 0.634E-04 1.08 18.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1468151 Eh change -0.2322808E-03 Eh gradient norm : 0.0059974 Eh/α predicted -0.2211941E-03 ( -4.77%) displ. norm : 0.3558736 α lambda -0.2422182E-03 maximum displ.: 0.2047784 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -130.8013676 -0.130801E+03 0.697E-02 1.09 0.0 T 2 -130.8013714 -0.381657E-05 0.528E-02 1.09 1.0 T 3 -130.8013731 -0.175691E-05 0.485E-02 1.09 1.0 T 4 -130.8013772 -0.403005E-05 0.182E-02 1.09 1.0 T 5 -130.8013800 -0.279470E-05 0.680E-03 1.09 1.7 T 6 -130.8013802 -0.274049E-06 0.280E-03 1.09 4.2 T 7 -130.8013803 -0.266691E-07 0.223E-03 1.09 5.2 T 8 -130.8013803 -0.379810E-07 0.150E-03 1.09 7.8 T 9 -130.8013803 -0.159022E-07 0.110E-03 1.09 10.6 T 10 -130.8013803 -0.278550E-08 0.782E-04 1.09 14.9 T 11 -130.8013803 -0.833867E-08 0.398E-04 1.09 29.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1469598 Eh change -0.1446323E-03 Eh gradient norm : 0.0056150 Eh/α predicted -0.1364482E-03 ( -5.66%) displ. norm : 0.2226260 α lambda -0.1942425E-03 maximum displ.: 0.0942394 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -130.8051791 -0.130805E+03 0.493E-02 1.09 0.0 T 2 -130.8051810 -0.189849E-05 0.425E-02 1.09 1.0 T 3 -130.8051836 -0.254737E-05 0.337E-02 1.09 1.0 T 4 -130.8051838 -0.251146E-06 0.117E-02 1.09 1.0 T 5 -130.8051854 -0.158213E-05 0.509E-03 1.09 2.3 T 6 -130.8051855 -0.108043E-06 0.257E-03 1.09 4.5 T 7 -130.8051855 -0.325676E-07 0.201E-03 1.09 5.8 T 8 -130.8051855 -0.172542E-07 0.125E-03 1.09 9.3 T 9 -130.8051856 -0.754542E-08 0.950E-04 1.09 12.2 T 10 -130.8051856 -0.408693E-08 0.705E-04 1.09 16.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.028 sec * total energy : -129.1470759 Eh change -0.1161360E-03 Eh gradient norm : 0.0045945 Eh/α predicted -0.1019402E-03 ( -12.22%) displ. norm : 0.1898287 α lambda -0.1354951E-03 maximum displ.: 0.0890008 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -130.8049605 -0.130805E+03 0.404E-02 1.09 0.0 T 2 -130.8049610 -0.533940E-06 0.317E-02 1.09 1.0 T 3 -130.8049622 -0.123099E-05 0.245E-02 1.09 1.0 T 4 -130.8049631 -0.856469E-06 0.113E-02 1.09 1.0 T 5 -130.8049638 -0.715798E-06 0.364E-03 1.09 3.2 T 6 -130.8049639 -0.640614E-07 0.214E-03 1.09 5.4 T 7 -130.8049639 -0.267369E-07 0.166E-03 1.09 7.0 T 8 -130.8049639 -0.102252E-07 0.969E-04 1.09 12.0 T 9 -130.8049639 -0.593437E-08 0.799E-04 1.09 14.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.027 sec * total energy : -129.1471723 Eh change -0.9642855E-04 Eh gradient norm : 0.0038700 Eh/α predicted -0.7018918E-04 ( -27.21%) displ. norm : 0.2239060 α lambda -0.1413678E-03 maximum displ.: 0.1151823 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -130.8044475 -0.130804E+03 0.438E-02 1.09 0.0 T 2 -130.8044475 0.564871E-07 0.325E-02 1.08 1.0 T 3 -130.8044473 0.156657E-06 0.326E-02 1.09 1.0 T 4 -130.8044509 -0.360322E-05 0.122E-02 1.09 1.0 T 5 -130.8044519 -0.103321E-05 0.451E-03 1.09 2.6 T 6 -130.8044520 -0.939926E-07 0.253E-03 1.09 4.6 T 7 -130.8044521 -0.399154E-07 0.178E-03 1.09 6.5 T 8 -130.8044521 -0.120366E-07 0.114E-03 1.09 10.2 T 9 -130.8044521 -0.917871E-08 0.869E-04 1.09 13.4 T 10 -130.8044521 -0.583572E-08 0.576E-04 1.09 20.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -129.1472684 Eh change -0.9605570E-04 Eh gradient norm : 0.0040004 Eh/α predicted -0.7423000E-04 ( -22.72%) displ. norm : 0.2440707 α lambda -0.1232007E-03 maximum displ.: 0.1206743 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -130.8021132 -0.130802E+03 0.435E-02 1.08 0.0 T 2 -130.8021108 0.244957E-05 0.282E-02 1.08 1.0 T 3 -130.8020963 0.144423E-04 0.293E-02 1.07 1.0 T 4 -130.8021159 -0.196285E-04 0.631E-03 1.08 1.8 T 5 -130.8021168 -0.858739E-06 0.330E-03 1.08 3.5 T 6 -130.8021168 -0.394544E-07 0.170E-03 1.08 6.8 T 7 -130.8021169 -0.206157E-07 0.119E-03 1.08 9.8 T 8 -130.8021169 -0.128117E-07 0.895E-04 1.08 13.0 T 9 -130.8021169 -0.497113E-08 0.597E-04 1.08 19.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.027 sec * total energy : -129.1473566 Eh change -0.8820279E-04 Eh gradient norm : 0.0039685 Eh/α predicted -0.6527208E-04 ( -26.00%) displ. norm : 0.2996654 α lambda -0.1310377E-03 maximum displ.: 0.1558540 α in ANC's #4, #2, #7, ... * RMSD in coord.: 0.7646401 α energy gain -0.2471461E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0039752096675555E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010167 0.010288 0.010398 0.010606 0.010839 0.010984 0.011168 0.011458 0.011655 0.011840 0.011883 Highest eigenvalues 2.066033 2.167071 2.167763 2.301048 2.318658 2.319576 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -130.8017479 -0.130802E+03 0.522E-02 1.08 0.0 T 2 -130.8017452 0.269881E-05 0.343E-02 1.08 1.0 T 3 -130.8017305 0.146779E-04 0.400E-02 1.07 1.0 T 4 -130.8017509 -0.203539E-04 0.108E-02 1.08 1.1 T 5 -130.8017512 -0.335775E-06 0.331E-03 1.08 3.5 T 6 -130.8017513 -0.613115E-07 0.219E-03 1.08 5.3 T 7 -130.8017513 -0.405228E-07 0.164E-03 1.08 7.1 T 8 -130.8017513 -0.100914E-07 0.101E-03 1.08 11.5 T 9 -130.8017513 -0.529184E-08 0.806E-04 1.08 14.4 T 10 -130.8017514 -0.544273E-08 0.518E-04 1.08 22.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -129.1474568 Eh change -0.1002445E-03 Eh gradient norm : 0.0041766 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0495045 α lambda -0.6357071E-04 maximum displ.: 0.0153557 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -130.8035345 -0.130804E+03 0.148E-02 1.08 0.0 T 2 -130.8035348 -0.242456E-06 0.146E-02 1.08 1.0 T 3 -130.8035356 -0.799966E-06 0.733E-03 1.08 1.6 T 4 -130.8035355 0.735358E-07 0.457E-03 1.08 2.5 T 5 -130.8035357 -0.197809E-06 0.203E-03 1.08 5.7 T 6 -130.8035357 -0.179496E-07 0.689E-04 1.08 16.9 T 7 -130.8035357 -0.190323E-08 0.552E-04 1.08 21.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -129.1475061 Eh change -0.4923248E-04 Eh gradient norm : 0.0019385 Eh/α predicted -0.3232168E-04 ( -34.35%) displ. norm : 0.1811240 α lambda -0.8553731E-04 maximum displ.: 0.0622234 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -130.8061666 -0.130806E+03 0.394E-02 1.08 0.0 T 2 -130.8061659 0.646085E-06 0.313E-02 1.08 1.0 T 3 -130.8061708 -0.486688E-05 0.244E-02 1.08 1.0 T 4 -130.8061744 -0.359657E-05 0.120E-02 1.08 1.0 T 5 -130.8061758 -0.142016E-05 0.420E-03 1.08 2.8 T 6 -130.8061761 -0.241768E-06 0.215E-03 1.08 5.4 T 7 -130.8061761 -0.257898E-07 0.164E-03 1.08 7.1 T 8 -130.8061761 -0.868241E-08 0.973E-04 1.08 12.0 T 9 -130.8061761 -0.662121E-08 0.757E-04 1.08 15.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1475624 Eh change -0.5638516E-04 Eh gradient norm : 0.0039520 Eh/α predicted -0.4339292E-04 ( -23.04%) displ. norm : 0.0557672 α lambda -0.3368945E-04 maximum displ.: 0.0211534 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -130.8051338 -0.130805E+03 0.124E-02 1.08 0.0 T 2 -130.8051339 -0.890478E-07 0.103E-02 1.08 1.1 T 3 -130.8051341 -0.155226E-06 0.761E-03 1.08 1.5 T 4 -130.8051341 -0.467167E-07 0.454E-03 1.08 2.6 T 5 -130.8051342 -0.611558E-07 0.106E-03 1.08 10.9 T 6 -130.8051342 -0.535599E-08 0.578E-04 1.08 20.1 T 7 -130.8051342 -0.184303E-08 0.370E-04 1.08 31.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -129.1475905 Eh change -0.2809817E-04 Eh gradient norm : 0.0028512 Eh/α predicted -0.1690085E-04 ( -39.85%) displ. norm : 0.1898324 α lambda -0.8611479E-04 maximum displ.: 0.0726656 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -130.8025559 -0.130803E+03 0.348E-02 1.07 0.0 T 2 -130.8025561 -0.190178E-06 0.233E-02 1.08 1.0 T 3 -130.8025534 0.274508E-05 0.276E-02 1.07 1.0 T 4 -130.8025575 -0.416383E-05 0.892E-03 1.07 1.3 T 5 -130.8025580 -0.467919E-06 0.218E-03 1.07 5.3 T 6 -130.8025580 0.124385E-08 0.168E-03 1.07 6.9 T 7 -130.8025580 -0.528626E-07 0.115E-03 1.07 10.1 T 8 -130.8025580 -0.858154E-08 0.611E-04 1.07 19.0 T 9 -130.8025580 0.175356E-08 0.526E-04 1.07 22.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1476500 Eh change -0.5943093E-04 Eh gradient norm : 0.0018679 Eh/α predicted -0.4461021E-04 ( -24.94%) displ. norm : 0.2991032 α lambda -0.5133966E-04 maximum displ.: 0.1175717 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -130.8012436 -0.130801E+03 0.518E-02 1.07 0.0 T 2 -130.8012431 0.479597E-06 0.319E-02 1.07 1.0 T 3 -130.8012259 0.171703E-04 0.404E-02 1.07 1.0 T 4 -130.8012461 -0.201114E-04 0.927E-03 1.07 1.3 T 5 -130.8012465 -0.460911E-06 0.291E-03 1.07 4.0 T 6 -130.8012465 0.300197E-07 0.261E-03 1.07 4.5 T 7 -130.8012466 -0.130114E-06 0.141E-03 1.07 8.3 T 8 -130.8012466 -0.924206E-08 0.861E-04 1.07 13.5 T 9 -130.8012466 0.179276E-08 0.733E-04 1.07 15.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1477059 Eh change -0.5589483E-04 Eh gradient norm : 0.0036203 Eh/α predicted -0.2669924E-04 ( -52.23%) displ. norm : 0.2215597 α lambda -0.6102696E-04 maximum displ.: 0.0897257 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -130.8019263 -0.130802E+03 0.373E-02 1.07 0.0 T 2 -130.8019257 0.556436E-06 0.223E-02 1.07 1.0 T 3 -130.8019064 0.193061E-04 0.293E-02 1.07 1.0 T 4 -130.8019273 -0.208933E-04 0.318E-03 1.07 3.7 T 5 -130.8019275 -0.155050E-06 0.243E-03 1.07 4.8 T 6 -130.8019276 -0.116182E-06 0.192E-03 1.07 6.1 T 7 -130.8019276 -0.387633E-07 0.951E-04 1.07 12.2 T 8 -130.8019276 -0.590614E-08 0.724E-04 1.07 16.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -129.1477598 Eh change -0.5396284E-04 Eh gradient norm : 0.0031541 Eh/α predicted -0.3201235E-04 ( -40.68%) displ. norm : 0.4216704 α lambda -0.1142462E-03 maximum displ.: 0.1739501 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -130.8033791 -0.130803E+03 0.706E-02 1.07 0.0 T 2 -130.8033764 0.265196E-05 0.424E-02 1.07 1.0 T 3 -130.8032938 0.826498E-04 0.572E-02 1.06 1.0 T 4 -130.8033826 -0.887989E-04 0.707E-03 1.07 1.6 T 5 -130.8033839 -0.130746E-05 0.504E-03 1.07 2.3 T 6 -130.8033843 -0.367928E-06 0.330E-03 1.07 3.5 T 7 -130.8033843 -0.833263E-07 0.204E-03 1.07 5.7 T 8 -130.8033844 -0.308578E-07 0.142E-03 1.07 8.2 T 9 -130.8033844 -0.800685E-08 0.106E-03 1.07 11.0 T 10 -130.8033844 -0.937359E-08 0.476E-04 1.07 24.4 T 11 -130.8033844 -0.525907E-08 0.172E-04 1.07 67.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1478470 Eh change -0.8714581E-04 Eh gradient norm : 0.0019568 Eh/α predicted -0.6728142E-04 ( -22.79%) displ. norm : 0.5710482 α lambda -0.6823187E-04 maximum displ.: 0.2422834 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -130.8036801 -0.130804E+03 0.947E-02 1.06 0.0 T 2 -130.8036731 0.701243E-05 0.562E-02 1.07 1.0 T 3 -130.8034629 0.210186E-03 0.705E-02 1.05 1.0 T 4 -130.8036884 -0.225555E-03 0.113E-02 1.07 1.0 T 5 -130.8036904 -0.198170E-05 0.649E-03 1.07 1.8 T 6 -130.8036907 -0.326906E-06 0.448E-03 1.07 2.6 T 7 -130.8036909 -0.149279E-06 0.277E-03 1.07 4.2 T 8 -130.8036909 -0.393373E-07 0.190E-03 1.07 6.1 T 9 -130.8036909 -0.625826E-08 0.157E-03 1.07 7.4 T 10 -130.8036910 -0.180187E-07 0.702E-04 1.07 16.6 T 11 -130.8036910 -0.117584E-07 0.278E-04 1.07 41.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1479036 Eh change -0.5661236E-04 Eh gradient norm : 0.0020596 Eh/α predicted -0.3906147E-04 ( -31.00%) displ. norm : 0.0907829 α lambda -0.2348601E-04 maximum displ.: 0.0436308 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -130.8046932 -0.130805E+03 0.155E-02 1.07 0.0 T 2 -130.8046932 0.271770E-07 0.107E-02 1.07 1.1 T 3 -130.8046929 0.302725E-06 0.117E-02 1.07 1.0 T 4 -130.8046935 -0.600848E-06 0.273E-03 1.07 4.3 T 5 -130.8046936 -0.884087E-07 0.126E-03 1.07 9.3 T 6 -130.8046936 -0.721761E-08 0.802E-04 1.07 14.5 T 7 -130.8046936 -0.733482E-08 0.631E-04 1.07 18.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -129.1479233 Eh change -0.1969310E-04 Eh gradient norm : 0.0013203 Eh/α predicted -0.1185017E-04 ( -39.83%) displ. norm : 0.2664996 α lambda -0.5006299E-04 maximum displ.: 0.1288141 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -130.8063718 -0.130806E+03 0.478E-02 1.06 0.0 T 2 -130.8063704 0.134132E-05 0.370E-02 1.07 1.0 T 3 -130.8063713 -0.927946E-06 0.342E-02 1.06 1.0 T 4 -130.8063746 -0.327521E-05 0.941E-03 1.06 1.2 T 5 -130.8063759 -0.131943E-05 0.387E-03 1.07 3.0 T 6 -130.8063760 -0.976935E-07 0.255E-03 1.06 4.6 T 7 -130.8063761 -0.602396E-07 0.196E-03 1.07 5.9 T 8 -130.8063761 -0.198762E-07 0.131E-03 1.06 8.9 T 9 -130.8063761 -0.799841E-08 0.978E-04 1.06 11.9 T 10 -130.8063761 -0.517002E-08 0.567E-04 1.06 20.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -129.1479725 Eh change -0.4919043E-04 Eh gradient norm : 0.0025850 Eh/α predicted -0.2582315E-04 ( -47.50%) displ. norm : 0.1800921 α lambda -0.3299408E-04 maximum displ.: 0.0876486 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -130.8050244 -0.130805E+03 0.311E-02 1.06 0.0 T 2 -130.8050231 0.132004E-05 0.235E-02 1.06 1.0 T 3 -130.8050225 0.512637E-06 0.234E-02 1.06 1.0 T 4 -130.8050256 -0.303595E-05 0.460E-03 1.06 2.5 T 5 -130.8050260 -0.398765E-06 0.244E-03 1.06 4.8 T 6 -130.8050261 -0.921506E-07 0.153E-03 1.06 7.6 T 7 -130.8050261 -0.197477E-07 0.110E-03 1.06 10.6 T 8 -130.8050261 -0.587647E-08 0.670E-04 1.06 17.4 T 9 -130.8050261 -0.171522E-08 0.534E-04 1.06 21.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1480009 Eh change -0.2844771E-04 Eh gradient norm : 0.0021447 Eh/α predicted -0.1703245E-04 ( -40.13%) displ. norm : 0.2569412 α lambda -0.4756678E-04 maximum displ.: 0.1268602 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -130.8033298 -0.130803E+03 0.444E-02 1.06 0.0 T 2 -130.8033279 0.185942E-05 0.346E-02 1.06 1.0 T 3 -130.8033281 -0.165079E-06 0.327E-02 1.06 1.0 T 4 -130.8033320 -0.384350E-05 0.563E-03 1.06 2.1 T 5 -130.8033325 -0.588215E-06 0.387E-03 1.06 3.0 T 6 -130.8033327 -0.191424E-06 0.210E-03 1.06 5.5 T 7 -130.8033328 -0.311723E-07 0.157E-03 1.06 7.4 T 8 -130.8033328 -0.104612E-07 0.973E-04 1.06 11.9 T 9 -130.8033328 -0.361345E-08 0.745E-04 1.06 15.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1480385 Eh change -0.3760158E-04 Eh gradient norm : 0.0016336 Eh/α predicted -0.2535481E-04 ( -32.57%) displ. norm : 0.3974021 α lambda -0.3859307E-04 maximum displ.: 0.2006379 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -130.8013050 -0.130801E+03 0.683E-02 1.06 0.0 T 2 -130.8013023 0.275437E-05 0.554E-02 1.06 1.0 T 3 -130.8013043 -0.205773E-05 0.483E-02 1.06 1.0 T 4 -130.8013098 -0.545867E-05 0.931E-03 1.06 1.2 T 5 -130.8013109 -0.108458E-05 0.580E-03 1.06 2.0 T 6 -130.8013110 -0.188036E-06 0.315E-03 1.06 3.7 T 7 -130.8013111 -0.695471E-07 0.229E-03 1.06 5.1 T 8 -130.8013111 -0.228426E-07 0.149E-03 1.06 7.8 T 9 -130.8013111 -0.642848E-08 0.106E-03 1.06 11.0 T 10 -130.8013111 0.839074E-08 0.896E-04 1.06 13.0 T 11 -130.8013112 -0.228432E-07 0.273E-04 1.06 42.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1480752 Eh change -0.3663394E-04 Eh gradient norm : 0.0022978 Eh/α predicted -0.2065486E-04 ( -43.62%) displ. norm : 0.1063181 α lambda -0.1921861E-04 maximum displ.: 0.0576065 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -130.8020407 -0.130802E+03 0.184E-02 1.06 0.0 T 2 -130.8020407 0.320164E-07 0.157E-02 1.06 1.0 T 3 -130.8020409 -0.242112E-06 0.119E-02 1.06 1.0 T 4 -130.8020410 -0.138575E-06 0.404E-03 1.06 2.9 T 5 -130.8020412 -0.103989E-06 0.139E-03 1.06 8.4 T 6 -130.8020412 -0.662035E-08 0.851E-04 1.06 13.7 T 7 -130.8020412 -0.318016E-08 0.584E-04 1.06 19.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.028 sec * total energy : -129.1480920 Eh change -0.1683097E-04 Eh gradient norm : 0.0018208 Eh/α predicted -0.9722482E-05 ( -42.23%) displ. norm : 0.3450519 α lambda -0.4692476E-04 maximum displ.: 0.1897052 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -130.8049165 -0.130805E+03 0.618E-02 1.06 0.0 T 2 -130.8049164 0.701179E-07 0.523E-02 1.06 1.0 T 3 -130.8049192 -0.279314E-05 0.397E-02 1.06 1.0 T 4 -130.8049205 -0.129566E-05 0.152E-02 1.06 1.0 T 5 -130.8049219 -0.139467E-05 0.445E-03 1.06 2.6 T 6 -130.8049220 -0.932659E-07 0.280E-03 1.06 4.1 T 7 -130.8049220 -0.300626E-07 0.194E-03 1.06 6.0 T 8 -130.8049220 -0.210618E-07 0.142E-03 1.06 8.2 T 9 -130.8049220 -0.109239E-07 0.119E-03 1.06 9.8 T 10 -130.8049220 -0.757493E-08 0.682E-04 1.06 17.0 T 11 -130.8049221 -0.358136E-08 0.450E-04 1.06 25.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -129.1481320 Eh change -0.3996785E-04 Eh gradient norm : 0.0019427 Eh/α predicted -0.2470485E-04 ( -38.19%) displ. norm : 0.2054507 α lambda -0.1577227E-04 maximum displ.: 0.1137549 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -130.8043379 -0.130804E+03 0.343E-02 1.06 0.0 T 2 -130.8043362 0.160618E-05 0.270E-02 1.07 1.0 T 3 -130.8043367 -0.478754E-06 0.240E-02 1.06 1.0 T 4 -130.8043393 -0.260247E-05 0.706E-03 1.06 1.6 T 5 -130.8043396 -0.318568E-06 0.208E-03 1.06 5.6 T 6 -130.8043397 -0.348595E-07 0.133E-03 1.06 8.7 T 7 -130.8043397 -0.162693E-07 0.105E-03 1.06 11.0 T 8 -130.8043397 -0.706908E-08 0.565E-04 1.06 20.6 T 9 -130.8043397 -0.121935E-08 0.416E-04 1.06 28.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1481519 Eh change -0.1994238E-04 Eh gradient norm : 0.0015052 Eh/α predicted -0.8034851E-05 ( -59.71%) displ. norm : 0.3049183 α lambda -0.2983632E-04 maximum displ.: 0.1684114 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -130.8037157 -0.130804E+03 0.530E-02 1.06 0.0 T 2 -130.8037075 0.813823E-05 0.433E-02 1.07 1.0 T 3 -130.8037122 -0.471839E-05 0.369E-02 1.06 1.0 T 4 -130.8037203 -0.808747E-05 0.122E-02 1.06 1.0 T 5 -130.8037220 -0.163181E-05 0.301E-03 1.06 3.9 T 6 -130.8037221 -0.152687E-06 0.204E-03 1.06 5.7 T 7 -130.8037221 -0.339928E-07 0.165E-03 1.06 7.0 T 8 -130.8037222 -0.178140E-07 0.853E-04 1.06 13.6 T 9 -130.8037222 -0.528092E-08 0.630E-04 1.06 18.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.028 sec * total energy : -129.1481857 Eh change -0.3382332E-04 Eh gradient norm : 0.0011468 Eh/α predicted -0.1553640E-04 ( -54.07%) displ. norm : 0.3638111 α lambda -0.2772150E-04 maximum displ.: 0.2044320 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -130.8033257 -0.130803E+03 0.669E-02 1.06 0.0 T 2 -130.8033126 0.130630E-04 0.548E-02 1.07 1.0 T 3 -130.8033199 -0.725347E-05 0.468E-02 1.06 1.0 T 4 -130.8033324 -0.124823E-04 0.154E-02 1.06 1.0 T 5 -130.8033350 -0.259128E-05 0.343E-03 1.06 3.4 T 6 -130.8033351 -0.166299E-06 0.249E-03 1.06 4.7 T 7 -130.8033352 -0.448738E-07 0.189E-03 1.06 6.1 T 8 -130.8033352 -0.294565E-07 0.951E-04 1.06 12.2 T 9 -130.8033352 -0.492355E-08 0.730E-04 1.06 15.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.027 sec * total energy : -129.1482143 Eh change -0.2861360E-04 Eh gradient norm : 0.0016809 Eh/α predicted -0.1467849E-04 ( -48.70%) displ. norm : 0.3266087 α lambda -0.2118608E-04 maximum displ.: 0.1868577 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -130.8029927 -0.130803E+03 0.631E-02 1.06 0.0 T 2 -130.8029867 0.600836E-05 0.506E-02 1.06 1.0 T 3 -130.8029887 -0.200813E-05 0.452E-02 1.06 1.0 T 4 -130.8029964 -0.762113E-05 0.118E-02 1.06 1.0 T 5 -130.8029978 -0.145505E-05 0.301E-03 1.06 3.9 T 6 -130.8029979 -0.735488E-07 0.211E-03 1.06 5.5 T 7 -130.8029979 -0.439507E-07 0.170E-03 1.06 6.9 T 8 -130.8029979 -0.231930E-07 0.859E-04 1.06 13.5 T 9 -130.8029980 -0.382337E-08 0.640E-04 1.06 18.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.028 sec * total energy : -129.1482387 Eh change -0.2433907E-04 Eh gradient norm : 0.0017780 Eh/α predicted -0.1109962E-04 ( -54.40%) displ. norm : 0.3735114 α lambda -0.2711644E-04 maximum displ.: 0.2138743 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -130.8034521 -0.130803E+03 0.779E-02 1.06 0.0 T 2 -130.8034488 0.332082E-05 0.604E-02 1.06 1.0 T 3 -130.8034474 0.132628E-05 0.587E-02 1.06 1.0 T 4 -130.8034551 -0.765961E-05 0.116E-02 1.06 1.0 T 5 -130.8034562 -0.113569E-05 0.342E-03 1.06 3.4 T 6 -130.8034562 -0.535013E-08 0.241E-03 1.06 4.8 T 7 -130.8034563 -0.847426E-07 0.163E-03 1.06 7.1 T 8 -130.8034563 -0.200096E-07 0.952E-04 1.06 12.2 T 9 -130.8034564 -0.552404E-09 0.721E-04 1.06 16.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.028 sec * total energy : -129.1482723 Eh change -0.3367467E-04 Eh gradient norm : 0.0014768 Eh/α predicted -0.1440144E-04 ( -57.23%) displ. norm : 0.5425423 α lambda -0.3903342E-04 maximum displ.: 0.3097864 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -130.8029973 -0.130803E+03 0.117E-01 1.06 0.0 T 2 -130.8029941 0.325980E-05 0.876E-02 1.06 1.0 T 3 -130.8029880 0.605866E-05 0.908E-02 1.06 1.0 T 4 -130.8030022 -0.141829E-04 0.164E-02 1.06 1.0 T 5 -130.8030035 -0.131615E-05 0.507E-03 1.06 2.3 T 6 -130.8030035 -0.295407E-08 0.398E-03 1.06 2.9 T 7 -130.8030036 -0.958855E-07 0.205E-03 1.06 5.7 T 8 -130.8030036 -0.245807E-07 0.141E-03 1.06 8.2 T 9 -130.8030036 -0.697210E-08 0.111E-03 1.06 10.5 T 10 -130.8030037 -0.313892E-08 0.665E-04 1.06 17.5 T 11 -130.8030037 -0.716938E-08 0.417E-04 1.06 27.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483147 Eh change -0.4236959E-04 Eh gradient norm : 0.0018084 Eh/α predicted -0.2207235E-04 ( -47.91%) displ. norm : 0.3510241 α lambda -0.2579974E-04 maximum displ.: 0.1970828 α in ANC's #3, #4, #5, ... * RMSD in coord.: 0.6173642 α energy gain -0.9581353E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0040709413352146E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010170 0.010271 0.010434 0.010603 0.010813 0.010989 0.011185 0.011516 0.011713 0.011921 0.011978 Highest eigenvalues 2.072558 2.167207 2.179359 2.301457 2.314286 2.318995 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -130.8036990 -0.130804E+03 0.814E-02 1.05 0.0 T 2 -130.8036978 0.117038E-05 0.586E-02 1.05 1.0 T 3 -130.8036924 0.543765E-05 0.653E-02 1.06 1.0 T 4 -130.8037020 -0.964080E-05 0.152E-02 1.05 1.0 T 5 -130.8037034 -0.143291E-05 0.372E-03 1.05 3.1 T 6 -130.8037035 -0.205577E-07 0.308E-03 1.05 3.8 T 7 -130.8037035 -0.567599E-07 0.149E-03 1.05 7.8 T 8 -130.8037035 -0.198460E-07 0.103E-03 1.05 11.3 T 9 -130.8037035 -0.364915E-08 0.813E-04 1.05 14.3 T 10 -130.8037035 -0.181529E-08 0.460E-04 1.05 25.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483387 Eh change -0.2399554E-04 Eh gradient norm : 0.0016334 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0266375 α lambda -0.8607597E-05 maximum displ.: 0.0094296 α in ANC's #20, #3, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -130.8040298 -0.130804E+03 0.885E-03 1.05 0.0 T 2 -130.8040299 -0.145204E-06 0.722E-03 1.05 1.6 T 3 -130.8040300 -0.130571E-06 0.470E-03 1.05 2.5 T 4 -130.8040300 0.518762E-08 0.261E-03 1.05 4.5 T 5 -130.8040301 -0.519189E-07 0.997E-04 1.05 11.7 T 6 -130.8040301 -0.339489E-08 0.386E-04 1.05 30.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483467 Eh change -0.7944786E-05 Eh gradient norm : 0.0006701 Eh/α predicted -0.4484073E-05 ( -43.56%) displ. norm : 0.0398975 α lambda -0.5729896E-05 maximum displ.: 0.0171879 α in ANC's #3, #4, #20, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -130.8041584 -0.130804E+03 0.101E-02 1.05 0.0 T 2 -130.8041584 -0.431980E-07 0.780E-03 1.05 1.5 T 3 -130.8041585 -0.787201E-07 0.541E-03 1.05 2.1 T 4 -130.8041585 -0.366289E-07 0.230E-03 1.05 5.1 T 5 -130.8041586 -0.299610E-07 0.929E-04 1.05 12.5 T 6 -130.8041586 -0.219202E-08 0.464E-04 1.05 25.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483526 Eh change -0.5896559E-05 Eh gradient norm : 0.0008781 Eh/α predicted -0.2867704E-05 ( -51.37%) displ. norm : 0.0653164 α lambda -0.6335958E-05 maximum displ.: 0.0309419 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -130.8040895 -0.130804E+03 0.153E-02 1.05 0.0 T 2 -130.8040894 0.782017E-07 0.127E-02 1.05 1.0 T 3 -130.8040897 -0.327874E-06 0.822E-03 1.05 1.4 T 4 -130.8040898 -0.752359E-07 0.494E-03 1.05 2.4 T 5 -130.8040899 -0.100756E-06 0.120E-03 1.05 9.7 T 6 -130.8040899 -0.839515E-08 0.602E-04 1.05 19.3 T 7 -130.8040899 -0.121253E-08 0.418E-04 1.05 27.8 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483587 Eh change -0.6115820E-05 Eh gradient norm : 0.0008183 Eh/α predicted -0.3174770E-05 ( -48.09%) displ. norm : 0.0629888 α lambda -0.4582030E-05 maximum displ.: 0.0332842 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -130.8039707 -0.130804E+03 0.133E-02 1.05 0.0 T 2 -130.8039708 -0.740537E-07 0.860E-03 1.05 1.4 T 3 -130.8039706 0.267065E-06 0.941E-03 1.05 1.2 T 4 -130.8039709 -0.376192E-06 0.288E-03 1.05 4.0 T 5 -130.8039710 -0.488930E-07 0.963E-04 1.05 12.1 T 6 -130.8039710 -0.395391E-08 0.532E-04 1.05 21.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.028 sec * total energy : -129.1483639 Eh change -0.5234106E-05 Eh gradient norm : 0.0007106 Eh/α predicted -0.2297181E-05 ( -56.11%) displ. norm : 0.0874060 α lambda -0.6209696E-05 maximum displ.: 0.0475381 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -130.8038485 -0.130804E+03 0.188E-02 1.05 0.0 T 2 -130.8038485 -0.482133E-07 0.119E-02 1.05 1.0 T 3 -130.8038473 0.118310E-05 0.162E-02 1.05 1.0 T 4 -130.8038488 -0.141825E-05 0.301E-03 1.05 3.9 T 5 -130.8038488 -0.738640E-07 0.135E-03 1.05 8.6 T 6 -130.8038488 -0.552470E-08 0.743E-04 1.05 15.6 T 7 -130.8038488 -0.347049E-08 0.575E-04 1.05 20.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483714 Eh change -0.7452352E-05 Eh gradient norm : 0.0005788 Eh/α predicted -0.3115480E-05 ( -58.19%) displ. norm : 0.1187100 α lambda -0.7743675E-05 maximum displ.: 0.0662438 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -130.8036793 -0.130804E+03 0.246E-02 1.05 0.0 T 2 -130.8036796 -0.274035E-06 0.145E-02 1.05 1.0 T 3 -130.8036773 0.228101E-05 0.178E-02 1.05 1.0 T 4 -130.8036797 -0.246346E-05 0.251E-03 1.05 4.6 T 5 -130.8036798 -0.738925E-07 0.140E-03 1.05 8.3 T 6 -130.8036798 -0.566422E-08 0.113E-03 1.05 10.3 T 7 -130.8036798 -0.168177E-07 0.534E-04 1.05 21.8 T 8 -130.8036798 -0.126636E-08 0.441E-04 1.05 26.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483800 Eh change -0.8596366E-05 Eh gradient norm : 0.0007522 Eh/α predicted -0.3900386E-05 ( -54.63%) displ. norm : 0.1229180 α lambda -0.6695247E-05 maximum displ.: 0.0696412 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -130.8036088 -0.130804E+03 0.258E-02 1.05 0.0 T 2 -130.8036089 -0.513353E-07 0.158E-02 1.05 1.0 T 3 -130.8036058 0.310615E-05 0.225E-02 1.05 1.0 T 4 -130.8036092 -0.345233E-05 0.273E-03 1.05 4.3 T 5 -130.8036093 -0.753859E-07 0.178E-03 1.05 6.5 T 6 -130.8036093 -0.133087E-07 0.986E-04 1.05 11.8 T 7 -130.8036093 -0.754909E-08 0.734E-04 1.05 15.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483873 Eh change -0.7358791E-05 Eh gradient norm : 0.0007986 Eh/α predicted -0.3372561E-05 ( -54.17%) displ. norm : 0.1192659 α lambda -0.6188463E-05 maximum displ.: 0.0685623 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -130.8036697 -0.130804E+03 0.251E-02 1.05 0.0 T 2 -130.8036699 -0.198168E-06 0.149E-02 1.05 1.0 T 3 -130.8036688 0.106869E-05 0.190E-02 1.05 1.0 T 4 -130.8036700 -0.119871E-05 0.219E-03 1.05 5.3 T 5 -130.8036701 -0.384578E-07 0.176E-03 1.05 6.6 T 6 -130.8036701 -0.603285E-08 0.103E-03 1.05 11.3 T 7 -130.8036701 -0.557583E-08 0.679E-04 1.05 17.1 T 8 -130.8036701 -0.173878E-08 0.453E-04 1.05 25.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -129.1483950 Eh change -0.7690967E-05 Eh gradient norm : 0.0006487 Eh/α predicted -0.3118199E-05 ( -59.46%) displ. norm : 0.1633009 α lambda -0.8837691E-05 maximum displ.: 0.0937977 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -130.8037322 -0.130804E+03 0.340E-02 1.05 0.0 T 2 -130.8037324 -0.164607E-06 0.221E-02 1.05 1.0 T 3 -130.8037313 0.106055E-05 0.274E-02 1.05 1.0 T 4 -130.8037327 -0.136649E-05 0.479E-03 1.05 2.4 T 5 -130.8037328 -0.107968E-06 0.196E-03 1.05 5.9 T 6 -130.8037328 -0.772022E-08 0.128E-03 1.05 9.1 T 7 -130.8037328 -0.708388E-08 0.846E-04 1.05 13.7 T 8 -130.8037328 -0.306881E-08 0.550E-04 1.05 21.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484061 Eh change -0.1112979E-04 Eh gradient norm : 0.0005850 Eh/α predicted -0.4471583E-05 ( -59.82%) displ. norm : 0.2440195 α lambda -0.1254227E-04 maximum displ.: 0.1396263 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -130.8036147 -0.130804E+03 0.510E-02 1.05 0.0 T 2 -130.8036150 -0.278707E-06 0.354E-02 1.05 1.0 T 3 -130.8036139 0.115211E-05 0.384E-02 1.05 1.0 T 4 -130.8036159 -0.207771E-05 0.971E-03 1.05 1.2 T 5 -130.8036164 -0.426674E-06 0.292E-03 1.05 4.0 T 6 -130.8036164 -0.241143E-07 0.200E-03 1.05 5.8 T 7 -130.8036164 -0.143057E-07 0.129E-03 1.05 9.0 T 8 -130.8036164 -0.821925E-08 0.837E-04 1.05 13.9 T 9 -130.8036164 -0.230668E-08 0.809E-04 1.05 14.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484208 Eh change -0.1465802E-04 Eh gradient norm : 0.0009941 Eh/α predicted -0.6439431E-05 ( -56.07%) displ. norm : 0.2816891 α lambda -0.1282098E-04 maximum displ.: 0.1613435 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -130.8035513 -0.130804E+03 0.582E-02 1.05 0.0 T 2 -130.8035510 0.296433E-06 0.453E-02 1.05 1.0 T 3 -130.8035513 -0.349397E-06 0.401E-02 1.05 1.0 T 4 -130.8035529 -0.153468E-05 0.142E-02 1.05 1.0 T 5 -130.8035537 -0.840651E-06 0.294E-03 1.05 4.0 T 6 -130.8035537 -0.392284E-07 0.212E-03 1.05 5.5 T 7 -130.8035537 -0.108772E-07 0.134E-03 1.05 8.7 T 8 -130.8035538 -0.106562E-07 0.898E-04 1.05 13.0 T 9 -130.8035538 -0.242761E-08 0.800E-04 1.05 14.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484360 Eh change -0.1515824E-04 Eh gradient norm : 0.0012516 Eh/α predicted -0.6638300E-05 ( -56.21%) displ. norm : 0.3309385 α lambda -0.1420034E-04 maximum displ.: 0.1905300 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -130.8035877 -0.130804E+03 0.684E-02 1.05 0.0 T 2 -130.8035870 0.747690E-06 0.574E-02 1.05 1.0 T 3 -130.8035895 -0.248026E-05 0.440E-02 1.05 1.0 T 4 -130.8035905 -0.109272E-05 0.191E-02 1.05 1.0 T 5 -130.8035921 -0.155698E-05 0.361E-03 1.05 3.2 T 6 -130.8035922 -0.800671E-07 0.251E-03 1.05 4.6 T 7 -130.8035922 -0.117892E-07 0.163E-03 1.05 7.1 T 8 -130.8035922 -0.170282E-07 0.107E-03 1.05 10.9 T 9 -130.8035922 -0.341640E-08 0.918E-04 1.05 12.7 T 10 -130.8035922 -0.488177E-08 0.402E-04 1.05 28.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484527 Eh change -0.1677644E-04 Eh gradient norm : 0.0013862 Eh/α predicted -0.7447829E-05 ( -55.61%) displ. norm : 0.3983297 α lambda -0.1672479E-04 maximum displ.: 0.2305571 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -130.8035508 -0.130804E+03 0.820E-02 1.05 0.0 T 2 -130.8035487 0.208332E-05 0.744E-02 1.05 1.0 T 3 -130.8035551 -0.642604E-05 0.496E-02 1.05 1.0 T 4 -130.8035556 -0.450664E-06 0.254E-02 1.05 1.0 T 5 -130.8035582 -0.267570E-05 0.416E-03 1.05 2.8 T 6 -130.8035584 -0.144583E-06 0.288E-03 1.05 4.0 T 7 -130.8035584 -0.150077E-07 0.181E-03 1.05 6.4 T 8 -130.8035584 -0.231348E-07 0.123E-03 1.05 9.5 T 9 -130.8035584 -0.467745E-08 0.100E-03 1.05 11.6 T 10 -130.8035584 -0.561678E-08 0.485E-04 1.05 23.9 T 11 -130.8035584 -0.143575E-08 0.204E-04 1.05 56.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484709 Eh change -0.1819728E-04 Eh gradient norm : 0.0014285 Eh/α predicted -0.8953662E-05 ( -50.80%) displ. norm : 0.2864861 α lambda -0.1334114E-04 maximum displ.: 0.1671274 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -130.8044667 -0.130804E+03 0.591E-02 1.05 0.0 T 2 -130.8044647 0.196990E-05 0.595E-02 1.05 1.0 T 3 -130.8044705 -0.576831E-05 0.329E-02 1.05 1.0 T 4 -130.8044699 0.570824E-06 0.200E-02 1.05 1.0 T 5 -130.8044717 -0.180369E-05 0.303E-03 1.05 3.8 T 6 -130.8044718 -0.109939E-06 0.202E-03 1.05 5.8 T 7 -130.8044718 -0.964593E-08 0.129E-03 1.05 9.0 T 8 -130.8044718 -0.107753E-07 0.892E-04 1.05 13.0 T 9 -130.8044718 -0.300111E-08 0.666E-04 1.05 17.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484837 Eh change -0.1279735E-04 Eh gradient norm : 0.0008627 Eh/α predicted -0.6918053E-05 ( -45.94%) displ. norm : 0.1840622 α lambda -0.7478961E-05 maximum displ.: 0.1082910 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -130.8045278 -0.130805E+03 0.368E-02 1.05 0.0 T 2 -130.8045270 0.832668E-06 0.377E-02 1.05 1.0 T 3 -130.8045294 -0.247228E-05 0.205E-02 1.05 1.0 T 4 -130.8045292 0.195873E-06 0.125E-02 1.05 1.0 T 5 -130.8045299 -0.701291E-06 0.192E-03 1.05 6.1 T 6 -130.8045300 -0.437807E-07 0.128E-03 1.05 9.1 T 7 -130.8045300 -0.680825E-08 0.829E-04 1.05 14.0 T 8 -130.8045300 -0.408352E-08 0.583E-04 1.05 19.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -129.1484919 Eh change -0.8138189E-05 Eh gradient norm : 0.0007109 Eh/α predicted -0.3796900E-05 ( -53.34%) displ. norm : 0.1283498 α lambda -0.6462833E-05 maximum displ.: 0.0730569 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -130.8046419 -0.130805E+03 0.252E-02 1.05 0.0 T 2 -130.8046413 0.677053E-06 0.280E-02 1.05 1.0 T 3 -130.8046428 -0.159331E-05 0.134E-02 1.05 1.0 T 4 -130.8046427 0.141993E-06 0.819E-03 1.05 1.4 T 5 -130.8046431 -0.351905E-06 0.145E-03 1.05 8.0 T 6 -130.8046431 -0.203383E-07 0.797E-04 1.05 14.6 T 7 -130.8046431 -0.598541E-08 0.605E-04 1.05 19.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -129.1484990 Eh change -0.7091014E-05 Eh gradient norm : 0.0006510 Eh/α predicted -0.3258456E-05 ( -54.05%) displ. norm : 0.1222760 α lambda -0.5351108E-05 maximum displ.: 0.0678852 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -130.8043760 -0.130804E+03 0.230E-02 1.05 0.0 T 2 -130.8043756 0.379040E-06 0.230E-02 1.05 1.0 T 3 -130.8043765 -0.833292E-06 0.135E-02 1.05 1.0 T 4 -130.8043765 -0.141344E-07 0.656E-03 1.05 1.8 T 5 -130.8043767 -0.228719E-06 0.126E-03 1.05 9.2 T 6 -130.8043767 -0.805133E-08 0.771E-04 1.05 15.1 T 7 -130.8043767 -0.597188E-08 0.525E-04 1.05 22.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.028 sec * total energy : -129.1485046 Eh change -0.5599678E-05 Eh gradient norm : 0.0006059 Eh/α predicted -0.2698232E-05 ( -51.81%) displ. norm : 0.0854786 α lambda -0.4234092E-05 maximum displ.: 0.0422044 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -130.8045379 -0.130805E+03 0.164E-02 1.05 0.0 T 2 -130.8045377 0.184137E-06 0.153E-02 1.05 1.0 T 3 -130.8045380 -0.270837E-06 0.105E-02 1.05 1.1 T 4 -130.8045381 -0.887992E-07 0.367E-03 1.05 3.2 T 5 -130.8045382 -0.786976E-07 0.928E-04 1.05 12.5 T 6 -130.8045382 0.196849E-09 0.661E-04 1.05 17.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.027 sec * total energy : -129.1485094 Eh change -0.4851519E-05 Eh gradient norm : 0.0007103 Eh/α predicted -0.2124346E-05 ( -56.21%) displ. norm : 0.0959901 α lambda -0.4912698E-05 maximum displ.: 0.0501531 α in ANC's #1, #5, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 61 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0258674 Eh -16.2321 kcal/mol total RMSD : 1.2359638 a0 0.6540 Å total power (kW/mol): -1.1133593 (step) -8.7168 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.791 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.260 sec ( 3.337%) ANC generation ... 0 min, 0.016 sec ( 0.201%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 7.401 sec ( 94.996%) optimization log ... 0 min, 0.024 sec ( 0.311%) hessian update ... 0 min, 0.003 sec ( 0.038%) rational function ... 0 min, 0.020 sec ( 0.256%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -1.82764858635006 1.18605082491855 5.48533374581073 Mo -3.34172528786441 2.37349434185311 5.02303518994769 N -4.72737699927616 2.05650545392975 6.49274178085499 C -4.49886586709234 2.31842602383837 7.90183384290866 C -2.98538462695827 2.34139004615538 8.10878591557292 N -2.37205365662526 3.11377290568769 7.01369407012549 C -0.92467163765156 2.84161591439671 6.91549948922178 C -0.68935994746277 1.43599374521704 6.33096807082286 C -2.60810034765055 4.55711980601487 7.22401060926254 C -2.85067698037419 5.24359791838474 5.87779529477704 N -3.63261293256227 4.34058825192033 5.05552149610286 H 0.24530329024298 1.41990940438036 5.75650401784400 H -0.61810913968613 0.67191142385047 7.11545095184336 H -0.49942773622141 3.58488397260767 6.23566485417339 H -0.44777818628358 2.93626904053583 7.89777454710388 H -3.37865801474974 6.19407461134822 6.01048209685608 H -1.90352829288613 5.43157973804860 5.35592539964003 H -3.50341241513308 4.68635134566574 7.83508279837423 H -1.76433740143909 5.01806886969106 7.74736280375461 H -4.95649870478378 1.52573275987445 8.50555584570520 H -4.98794638846937 3.26154118152178 8.18022400296588 H -2.61275526763196 1.31318784189926 8.07191200610855 H -2.72839939992389 2.77561400439982 9.08209911284772 C -2.23896667793956 0.02769775596493 5.00133439079522 N -3.46003317548545 0.27287731812554 4.51945089613811 C -4.33139624036933 -0.51686058111196 3.85162052282405 O -5.27012230847350 -0.00011364603514 3.24906373538670 C -4.13340020742401 -1.99577867302945 3.89322023521493 C -4.32371129363428 -2.74832725012627 2.73723172301354 C -4.15062954620845 -4.12101812202826 2.76418153941534 C -3.80391417292416 -4.76139795833483 3.94287761483396 C -3.64111409110946 -4.00521200709826 5.09132543066153 Br -3.17823315716606 -4.86846322288022 6.72970568628539 C -3.79857291021334 -2.63131128864137 5.08529155341148 C -4.78436700966296 4.73855388417661 4.56455971144621 N -5.42029015475193 5.81907563322948 4.92010357378369 C -6.52911614282343 6.18422982919719 4.21654712693425 O -6.71020015122973 5.91628568117497 3.03114972638070 C -7.48147182255878 7.01761163367708 4.99692561503738 C -8.56728520736566 7.61035645159599 4.35826423943150 C -9.46612771953495 8.37963822790409 5.07520572900404 C -9.29913112088330 8.55854376965889 6.43900890421842 C -8.22160641007315 7.95374902949181 7.06331207789659 Br -7.97964479505504 8.18495202743704 8.92966365553170 C -7.30965356726846 7.18870526143837 6.36647790183128 C -5.89212610188813 2.37390528194567 5.98362447409882 N -6.82465712692466 3.03974917449419 6.61837315619578 C -7.88642629294101 3.46963896388155 5.87571166727743 O -8.03017161506267 3.28040770146559 4.66678157072430 C -8.87850761065002 4.24890109558243 6.66327952325631 C -8.76726421904691 4.41072702973983 8.04123777916334 C -9.71361169341232 5.14557010873775 8.73297582144878 C -10.77644050943974 5.72913023475877 8.06238041174789 C -10.87617362930034 5.56059526408944 6.69084746259642 Br -12.33476010284080 6.35651728177033 5.75887492175130 C -9.94577809367346 4.82922481523370 5.98338580316079 H -1.67079818512134 -0.89995061458964 4.95223525450620 H -4.60468865829831 -2.24159303012274 1.82665402611164 H -4.28982361089334 -4.70004579382162 1.86463611980862 H -3.66982125213615 -5.83159401570178 3.97008255587802 H -3.69380830430203 -2.06376400509340 5.99792461693476 H -5.24634803915802 4.05233572323274 3.83087252509928 H -8.68564971509698 7.45444139700912 3.29582309177678 H -10.30627104136650 8.83882121428983 4.57721020213633 H -9.99715423491962 9.15652392798852 7.00495994509304 H -6.47137922813660 6.72151217086542 6.85804692569637 H -6.04865004280970 2.04779205887672 4.93924860070113 H -7.93586607506634 3.95115859416442 8.55014968255209 H -9.62498073182237 5.27729879691654 9.80019567873007 H -11.51596060801503 6.30803061250803 8.59381529554585 H -10.01634219320765 4.69443513474858 4.91322355565249 N -2.93718491540408 2.60595770808570 3.13940727546267 H -2.75241811889692 1.86541232236180 2.46842033336120 H -3.12737164118196 3.44425866664809 2.59686819144690 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9789 N1-C8=1.4399 N1-C24=1.3211 Mo2-N1=1.9789 Mo2-N3=2.0446 Mo2-N6=2.3347 Mo2-N11=1.9888 Mo2-C24=2.5922 Mo2-N25=2.1634 Mo2-C35=2.8080 Mo2-C46=2.7253 Mo2-N72=1.9406 N3-Mo2=2.0446 N3-C4=1.4513 N3-C46=1.3102 C4-N3=1.4513 C4-C5=1.5277 C4-H20=1.0965 C4-H21=1.0983 C5-C4=1.5277 C5-N6=1.4738 C5-H22=1.0943 C5-H23=1.0963 N6-Mo2=2.3347 N6-C5=1.4738 N6-C7=1.4760 N6-C9=1.4776 C7-N6=1.4760 C7-C8=1.5404 C7-H14=1.0934 C7-H15=1.0960 C8-N1=1.4399 C8-C7=1.5404 C8-H12=1.0972 C8-H13=1.0974 C9-N6=1.4776 C9-C10=1.5305 C9-H18=1.0916 C9-H19=1.0947 C10-C9=1.5305 C10-N11=1.4502 C10-H16=1.0953 C10-H17=1.0976 N11-Mo2=1.9888 N11-C10=1.4502 N11-C35=1.3138 H12-C8=1.0972 H13-C8=1.0974 H14-C7=1.0934 H15-C7=1.0960 H16-C10=1.0953 H17-C10=1.0976 H18-C9=1.0916 H19-C9=1.0947 H20-C4=1.0965 H21-C4=1.0983 H22-C5=1.0943 H23-C5=1.0963 C24-N1=1.3211 C24-Mo2=2.5922 C24-N25=1.3354 C24-H57=1.0889 N25-Mo2=2.1634 N25-C24=1.3354 N25-C26=1.3524 C26-N25=1.3524 C26-O27=1.2294 C26-C28=1.4927 O27-C26=1.2294 C28-C26=1.4927 C28-C29=1.3924 C28-C34=1.3918 C29-C28=1.3924 C29-C30=1.3838 C29-H58=1.0793 C30-C29=1.3838 C30-C31=1.3855 C30-H59=1.0788 C31-C30=1.3855 C31-C32=1.3846 C31-H60=1.0789 C32-C31=1.3846 C32-Br33=1.9089 C32-C34=1.3829 Br33-C32=1.9089 C34-C28=1.3918 C34-C32=1.3829 C34-H61=1.0798 C35-Mo2=2.8080 C35-N11=1.3138 C35-N36=1.3032 C35-H62=1.1057 N36-C35=1.3032 N36-C37=1.3630 C37-N36=1.3630 C37-O38=1.2287 C37-C39=1.4868 O38-C37=1.2287 C39-C37=1.4868 C39-C40=1.3922 C39-C45=1.3909 C40-C39=1.3922 C40-C41=1.3834 C40-H63=1.0803 C41-C40=1.3834 C41-C42=1.3856 C41-H64=1.0792 C42-C41=1.3856 C42-C43=1.3844 C42-H65=1.0794 C43-C42=1.3844 C43-Br44=1.8961 C43-C45=1.3793 Br44-C43=1.8961 C45-C39=1.3909 C45-C43=1.3793 C45-H66=1.0782 C46-Mo2=2.7253 C46-N3=1.3102 C46-N47=1.3099 C46-H67=1.1052 N47-C46=1.3099 N47-C48=1.3652 C48-N47=1.3652 C48-O49=1.2321 C48-C50=1.4872 O49-C48=1.2321 C50-C48=1.4872 C50-C51=1.3919 C50-C56=1.3922 C51-C50=1.3919 C51-C52=1.3835 C51-H68=1.0777 C52-C51=1.3835 C52-C53=1.3856 C52-H69=1.0790 C53-C52=1.3856 C53-C54=1.3854 C53-H70=1.0791 C54-C53=1.3854 C54-Br55=1.9051 C54-C56=1.3788 Br55-C54=1.9051 C56-C50=1.3922 C56-C54=1.3788 C56-H71=1.0809 H57-C24=1.0889 H58-C29=1.0793 H59-C30=1.0788 H60-C31=1.0789 H61-C34=1.0798 H62-C35=1.1057 H63-C40=1.0803 H64-C41=1.0792 H65-C42=1.0794 H66-C45=1.0782 H67-C46=1.1052 H68-C51=1.0777 H69-C52=1.0790 H70-C53=1.0791 H71-C56=1.0809 N72-Mo2=1.9406 N72-H73=1.0163 N72-H74=1.0165 H73-N72=1.0163 H74-N72=1.0165 C H Rav=1.0889 sigma=0.0092 Rmin=1.0777 Rmax=1.1057 27 C C Rav=1.4175 sigma=0.0552 Rmin=1.3788 Rmax=1.5404 24 N H Rav=1.0164 sigma=0.0001 Rmin=1.0163 Rmax=1.0165 2 N C Rav=1.3829 sigma=0.0672 Rmin=1.3032 Rmax=1.4776 15 O C Rav=1.2300 sigma=0.0015 Rmin=1.2287 Rmax=1.2321 3 Br C Rav=1.9034 sigma=0.0053 Rmin=1.8961 Rmax=1.9089 3 Mo C Rav=2.7085 sigma=0.0889 Rmin=2.5922 Rmax=2.8080 3 Mo N Rav=2.0752 sigma=0.1360 Rmin=1.9406 Rmax=2.3347 6 selected bond angles (degree) -------------------- C8-N1-Mo2=129.63 C24-N1-Mo2=101.67 C24-N1-C8=127.84 N3-Mo2-N1=104.93 N6-Mo2-N1= 70.93 N6-Mo2-N3= 73.61 N11-Mo2-N1=134.56 N11-Mo2-N3= 92.43 N11-Mo2-N6= 74.53 C24-Mo2-N1= 29.94 C24-Mo2-N3= 98.86 C24-Mo2-N6= 96.74 C24-Mo2-N11=163.23 N25-Mo2-N1= 60.89 N25-Mo2-N3= 88.84 N25-Mo2-N6=121.94 N25-Mo2-N11=162.98 N25-Mo2-C24= 30.98 C35-Mo2-N1=159.49 C35-Mo2-N3= 84.25 C35-Mo2-N6= 94.91 C35-Mo2-N11= 25.10 C35-Mo2-C24=168.35 C35-Mo2-N25=138.74 C46-Mo2-N1=129.33 C46-Mo2-N3= 27.43 C46-Mo2-N6= 95.05 C46-Mo2-N11= 81.79 C46-Mo2-C24=113.65 C46-Mo2-N25= 91.78 C46-Mo2-C35= 64.95 N72-Mo2-N1= 98.00 N72-Mo2-N3=149.05 N72-Mo2-N6=134.67 N72-Mo2-N11= 85.86 N72-Mo2-C24= 90.66 N72-Mo2-N25= 84.36 N72-Mo2-C35= 81.24 N72-Mo2-C46=122.49 C4-N3-Mo2=124.28 C46-N3-Mo2=106.59 C46-N3-C4=118.26 C5-C4-N3=106.87 H20-C4-N3=109.78 H20-C4-C5=110.47 H21-C4-N3=109.33 H21-C4-C5=113.20 H21-C4-H20=107.18 N6-C5-C4=108.63 H22-C5-C4=108.58 H22-C5-N6=109.01 H23-C5-C4=111.00 H23-C5-N6=110.77 H23-C5-H22=108.80 C5-N6-Mo2=107.13 C7-N6-Mo2=106.98 C7-N6-C5=111.15 C9-N6-Mo2=111.39 C9-N6-C5=109.86 C9-N6-C7=110.26 C8-C7-N6=110.08 H14-C7-N6=107.30 H14-C7-C8=108.96 H15-C7-N6=110.56 H15-C7-C8=110.64 H15-C7-H14=109.23 C7-C8-N1=105.10 H12-C8-N1=111.31 H12-C8-C7=110.01 H13-C8-N1=110.51 H13-C8-C7=111.96 H13-C8-H12=107.98 C10-C9-N6=109.77 H18-C9-N6=109.05 H18-C9-C10=108.02 H19-C9-N6=110.87 H19-C9-C10=110.72 H19-C9-H18=108.34 N11-C10-C9=107.75 H16-C10-C9=111.04 H16-C10-N11=110.43 H17-C10-C9=110.99 H17-C10-N11=107.60 H17-C10-H16=108.96 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=271.83 N3-Mo2-N1-C24= 81.75 N6-Mo2-N1-C8=338.18 N6-Mo2-N1-C24=148.10 N11-Mo2-N1-C8= 20.75 N11-Mo2-N1-C24=190.67 C24-Mo2-N1-C8=190.08 N25-Mo2-N1-C8=191.76 N25-Mo2-N1-C24= 1.68 C35-Mo2-N1-C8= 26.44 C35-Mo2-N1-C24=196.37 C46-Mo2-N1-C8=257.54 C46-Mo2-N1-C24= 67.46 N72-Mo2-N1-C8=112.81 N72-Mo2-N1-C24=282.74 C4-N3-Mo2-N1= 61.25 C4-N3-Mo2-N6=356.77 C4-N3-Mo2-N11=283.68 C4-N3-Mo2-C24= 91.24 C4-N3-Mo2-N25=120.66 C4-N3-Mo2-C35=259.92 C4-N3-Mo2-C46=216.77 C4-N3-Mo2-N72=197.67 C46-N3-Mo2-N1=204.48 C46-N3-Mo2-N6=140.00 C46-N3-Mo2-N11= 66.91 C46-N3-Mo2-C24=234.48 C46-N3-Mo2-N25=263.89 C46-N3-Mo2-C35= 43.16 C46-N3-Mo2-N72=340.90 C5-C4-N3-Mo2=339.32 C5-C4-N3-C46=199.95 H20-C4-N3-Mo2=219.48 H20-C4-N3-C46= 80.12 H21-C4-N3-Mo2=102.18 H21-C4-N3-C46=322.81 N6-C5-C4-N3= 43.84 N6-C5-C4-H20=163.22 N6-C5-C4-H21=283.43 H22-C5-C4-N3=285.42 H22-C5-C4-H20= 44.80 H22-C5-C4-H21=165.00 H23-C5-C4-N3=165.86 H23-C5-C4-H20=285.25 H23-C5-C4-H21= 45.45 C5-N6-Mo2-N1=274.66 C5-N6-Mo2-N3= 27.35 C5-N6-Mo2-N11=124.67 C5-N6-Mo2-C24=290.06 C5-N6-Mo2-N25=309.38 C5-N6-Mo2-C35=109.88 C5-N6-Mo2-C46= 44.65 C5-N6-Mo2-N72=192.41 C7-N6-Mo2-N1= 33.94 C7-N6-Mo2-N3=146.63 C7-N6-Mo2-N11=243.95 C7-N6-Mo2-C24= 49.34 C7-N6-Mo2-N25= 68.65 C7-N6-Mo2-C35=229.15 C7-N6-Mo2-C46=163.92 C7-N6-Mo2-N72=311.68 C9-N6-Mo2-N1=154.50 C9-N6-Mo2-N3=267.19 C9-N6-Mo2-N11= 4.51 C9-N6-Mo2-C24=169.90 C9-N6-Mo2-N25=189.21 C9-N6-Mo2-C35=349.71 C9-N6-Mo2-C46=284.48 C9-N6-Mo2-N72= 72.24 Mo2-N6-C5-C4=313.72 Mo2-N6-C5-H22= 71.87 Mo2-N6-C5-H23=191.55 C7-N6-C5-C4=197.17 C7-N6-C5-H22=315.32 C7-N6-C5-H23= 75.00 C9-N6-C5-C4= 74.86 C9-N6-C5-H22=193.01 C9-N6-C5-H23=312.69 C8-C7-N6-Mo2=316.33 C8-C7-N6-C5= 72.97 C8-C7-N6-C9=195.05 H14-C7-N6-Mo2= 74.77 H14-C7-N6-C5=191.41 H14-C7-N6-C9=313.49 H15-C7-N6-Mo2=193.79 H15-C7-N6-C5=310.43 H15-C7-N6-C9= 72.51 C7-C8-N1-Mo2= 3.77 C7-C8-N1-C24=196.30 H12-C8-N1-Mo2=244.72 H12-C8-N1-C24= 77.25 H13-C8-N1-Mo2=124.74 H13-C8-N1-C24=317.27 N1-C8-C7-N6= 28.94 N1-C8-C7-H14=271.53 N1-C8-C7-H15=151.43 H12-C8-C7-N6=148.86 H12-C8-C7-H14= 31.45 H12-C8-C7-H15=271.35 H13-C8-C7-N6=268.94 H13-C8-C7-H14=151.53 H13-C8-C7-H15= 31.43 C10-C9-N6-Mo2=335.44 C10-C9-N6-C5=216.90 C10-C9-N6-C7= 94.06 H18-C9-N6-Mo2= 93.59 H18-C9-N6-C5=335.05 H18-C9-N6-C7=212.21 H19-C9-N6-Mo2=212.80 H19-C9-N6-C5= 94.25 H19-C9-N6-C7=331.41 N11-C10-C9-N6= 38.03 N11-C10-C9-H18=279.24 N11-C10-C9-H19=160.76 H16-C10-C9-N6=159.09 H16-C10-C9-H18= 40.30 H16-C10-C9-H19=281.82 H17-C10-C9-N6=280.45 H17-C10-C9-H18=161.67 H17-C10-C9-H19= 43.19 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 233 : : # atomic orbitals 229 : : # shells 123 : : # electrons 234 : : 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 -130.8045382 -0.130805E+03 0.424E-04 1.05 0.0 T 2 -130.8045382 0.201140E-09 0.591E-04 1.05 19.7 T 3 -130.8045382 -0.115875E-08 0.242E-04 1.05 48.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8528055 -23.2060 ... ... ... ... 112 2.0000 -0.4108128 -11.1788 113 2.0000 -0.4079906 -11.1020 114 2.0000 -0.4070689 -11.0769 115 2.0000 -0.4025140 -10.9530 116 2.0000 -0.3984126 -10.8414 117 1.0000 -0.3446782 -9.3792 118 1.0000 -0.3385144 -9.2114 (HOMO) 119 -0.2997655 -8.1570 (LUMO) 120 -0.2932122 -7.9787 121 -0.2888130 -7.8590 122 -0.2661162 -7.2414 123 -0.2644331 -7.1956 ... ... ... 229 1.4257733 38.7973 ------------------------------------------------------------- HL-Gap 0.0387489 Eh 1.0544 eV Fermi-level -0.3453425 Eh -9.3972 eV transition dipole moment (au) for excitation: 117 118 X Y Z -0.6178 0.6162 0.1095 total (au/Debye): 0.879 2.235 dE (eV) : 0.168 oscillator strength : 0.44940E-02 SCC (total) 0 d, 0 h, 0 min, 0.119 sec SCC setup ... 0 min, 0.002 sec ( 1.606%) Dispersion ... 0 min, 0.001 sec ( 0.912%) classical contributions ... 0 min, 0.000 sec ( 0.106%) integral evaluation ... 0 min, 0.007 sec ( 6.218%) iterations ... 0 min, 0.028 sec ( 23.797%) molecular gradient ... 0 min, 0.027 sec ( 23.037%) printout ... 0 min, 0.053 sec ( 44.279%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.148509407859 Eh :: :: total w/o Gsasa/hb -129.106412722891 Eh :: :: gradient norm 0.000707276248 Eh/a0 :: :: HOMO-LUMO gap 1.054411811612 eV :: ::.................................................:: :: SCC energy -130.804538158119 Eh :: :: -> isotropic ES 0.284463090797 Eh :: :: -> anisotropic ES -0.028246260821 Eh :: :: -> anisotropic XC 0.047498202367 Eh :: :: -> dispersion -0.121423150521 Eh :: :: -> Gsolv -0.105037958440 Eh :: :: -> Gelec -0.062941273471 Eh :: :: -> Gsasa -0.046620564840 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.652212902293 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00071 estimated CPU time 29.41 min estimated wall time 2.46 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.41 8.83 10.07 13.54 15.84 22.03 eigval : 24.18 37.31 40.34 50.41 54.78 55.87 eigval : 59.88 66.67 79.43 84.85 95.24 108.09 eigval : 111.94 115.42 125.69 144.16 153.27 157.75 eigval : 161.18 165.04 167.08 176.21 187.55 191.18 eigval : 198.08 203.68 207.65 235.72 239.34 250.85 eigval : 260.72 265.34 268.66 272.19 280.58 281.68 eigval : 285.15 291.54 297.60 302.83 335.57 346.79 eigval : 350.05 362.78 365.89 370.39 378.28 388.82 eigval : 390.95 392.59 404.39 427.98 432.23 453.79 eigval : 457.50 466.85 470.58 475.94 486.51 493.41 eigval : 524.16 544.61 583.77 592.29 604.28 616.27 eigval : 617.61 618.84 627.36 631.81 633.32 634.21 eigval : 642.69 647.36 656.98 676.49 682.87 702.48 eigval : 708.82 710.03 720.09 725.53 785.62 796.09 eigval : 798.33 801.59 810.14 848.15 855.52 861.76 eigval : 877.47 887.93 889.63 890.79 895.37 903.07 eigval : 904.47 906.81 911.88 926.25 927.39 932.43 eigval : 933.47 954.84 972.19 981.04 984.46 986.73 eigval : 1015.49 1033.45 1051.38 1062.58 1065.96 1075.17 eigval : 1092.23 1094.36 1096.16 1097.13 1111.07 1115.60 eigval : 1117.06 1119.33 1125.12 1130.00 1147.09 1150.62 eigval : 1152.43 1159.51 1170.79 1176.57 1177.28 1179.60 eigval : 1191.55 1210.49 1220.97 1226.32 1228.65 1236.51 eigval : 1240.95 1248.51 1254.20 1256.49 1270.91 1280.40 eigval : 1289.83 1291.98 1296.52 1313.76 1323.35 1323.71 eigval : 1325.50 1332.26 1336.54 1367.55 1385.30 1403.62 eigval : 1409.77 1413.17 1422.88 1430.86 1438.76 1439.04 eigval : 1441.42 1445.17 1447.68 1453.85 1455.59 1467.06 eigval : 1476.82 1543.05 1555.60 1557.59 1562.36 1565.24 eigval : 1573.87 1576.71 1581.19 1583.94 1608.30 1623.49 eigval : 1635.63 2746.67 2772.66 2895.09 2901.70 2903.06 eigval : 2919.53 2928.74 2932.04 2935.56 2943.17 2947.33 eigval : 2949.40 2961.91 2970.35 2992.26 3085.01 3088.56 eigval : 3089.74 3094.33 3095.54 3096.24 3101.33 3104.82 eigval : 3105.83 3108.94 3112.29 3118.61 3350.68 3366.18 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8528055 -23.2060 ... ... ... ... 106 2.0000 -0.4229221 -11.5083 107 2.0000 -0.4220814 -11.4854 108 2.0000 -0.4188813 -11.3983 109 2.0000 -0.4176615 -11.3651 110 2.0000 -0.4129158 -11.2360 111 2.0000 -0.4118842 -11.2079 112 2.0000 -0.4108126 -11.1788 113 2.0000 -0.4079904 -11.1020 114 2.0000 -0.4070687 -11.0769 115 2.0000 -0.4025141 -10.9530 116 2.0000 -0.3984124 -10.8414 117 1.0000 -0.3446781 -9.3792 118 1.0000 -0.3385143 -9.2114 (HOMO) 119 -0.2997654 -8.1570 (LUMO) 120 -0.2932117 -7.9787 121 -0.2888131 -7.8590 122 -0.2661162 -7.2414 123 -0.2644331 -7.1956 124 -0.2574334 -7.0051 125 -0.2571409 -6.9972 126 -0.2548902 -6.9359 127 -0.2454977 -6.6803 128 -0.2379728 -6.4756 129 -0.2253614 -6.1324 ... ... ... 229 1.4257736 38.7973 ------------------------------------------------------------- HL-Gap 0.0387489 Eh 1.0544 eV Fermi-level -0.3453424 Eh -9.3972 eV # Z covCN q C6AA α(0) 1 7 N 2.796 -0.155 24.339 7.327 2 42 Mo 6.340 0.537 361.726 39.118 3 7 N 2.680 -0.228 25.982 7.570 4 6 C 3.790 0.002 20.554 6.457 5 6 C 3.792 -0.030 21.113 6.544 6 7 N 3.463 -0.100 23.201 7.154 7 6 C 3.793 -0.037 21.248 6.564 8 6 C 3.769 -0.016 20.892 6.514 9 6 C 3.775 -0.030 21.142 6.551 10 6 C 3.809 -0.007 20.700 6.476 11 7 N 2.682 -0.212 25.616 7.517 12 1 H 0.924 0.111 1.685 2.030 13 1 H 0.924 0.102 1.768 2.079 14 1 H 0.924 0.110 1.694 2.035 15 1 H 0.924 0.114 1.659 2.014 16 1 H 0.924 0.086 1.923 2.169 17 1 H 0.924 0.086 1.915 2.164 18 1 H 0.924 0.091 1.869 2.138 19 1 H 0.924 0.108 1.718 2.050 20 1 H 0.924 0.084 1.943 2.180 21 1 H 0.923 0.073 2.050 2.239 22 1 H 0.924 0.096 1.819 2.109 23 1 H 0.924 0.106 1.734 2.059 24 6 C 3.310 0.091 24.153 7.846 25 7 N 2.767 -0.220 25.784 7.542 26 6 C 2.765 0.284 22.196 7.716 27 8 O 0.860 -0.463 22.986 6.428 28 6 C 2.975 -0.018 28.459 8.751 29 6 C 2.921 -0.021 28.529 8.759 30 6 C 2.922 -0.021 28.534 8.760 31 6 C 2.987 -0.028 28.694 8.787 32 6 C 2.917 0.088 26.037 8.368 33 35 Br 1.067 -0.165 189.623 22.203 34 6 C 2.997 -0.037 28.918 8.821 35 6 C 3.069 0.189 23.905 8.017 36 7 N 1.837 -0.355 30.098 8.130 37 6 C 2.811 0.296 21.980 7.681 38 8 O 0.858 -0.503 23.848 6.547 39 6 C 2.981 -0.019 28.484 8.755 40 6 C 2.922 -0.022 28.561 8.764 41 6 C 2.922 -0.024 28.608 8.771 42 6 C 2.996 -0.030 28.747 8.795 43 6 C 2.919 0.077 26.289 8.408 44 35 Br 1.086 -0.154 189.305 22.184 45 6 C 3.007 -0.035 28.858 8.812 46 6 C 3.193 0.190 23.520 7.908 47 7 N 1.837 -0.374 30.614 8.200 48 6 C 2.821 0.296 21.978 7.682 49 8 O 0.857 -0.524 24.331 6.613 50 6 C 2.981 -0.021 28.534 8.762 51 6 C 2.920 -0.028 28.703 8.786 52 6 C 2.922 -0.023 28.581 8.767 53 6 C 2.992 -0.029 28.725 8.792 54 6 C 2.917 0.077 26.274 8.405 55 35 Br 1.072 -0.172 189.820 22.214 56 6 C 3.001 -0.029 28.709 8.789 57 1 H 0.925 0.079 1.990 2.206 58 1 H 0.926 0.055 2.255 2.349 59 1 H 0.926 0.069 2.098 2.265 60 1 H 0.926 0.074 2.041 2.234 61 1 H 0.926 0.061 2.185 2.311 62 1 H 0.922 0.049 2.329 2.387 63 1 H 0.926 0.049 2.333 2.388 64 1 H 0.926 0.066 2.132 2.284 65 1 H 0.926 0.072 2.068 2.249 66 1 H 0.926 0.058 2.218 2.329 67 1 H 0.923 0.052 2.301 2.372 68 1 H 0.926 0.068 2.104 2.268 69 1 H 0.926 0.078 2.002 2.213 70 1 H 0.926 0.075 2.026 2.226 71 1 H 0.926 0.040 2.452 2.449 72 7 N 2.574 -0.437 31.430 8.326 73 1 H 0.861 0.169 1.278 1.771 74 1 H 0.861 0.162 1.320 1.800 Mol. C6AA /au·bohr⁶ : 94917.209927 Mol. C8AA /au·bohr⁸ : 3046760.083754 Mol. α(0) /au : 493.247131 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 3.514 -- 24 C 1.361 8 C 0.982 2 Mo 0.920 25 N 0.111 2 42 Mo 5.717 -- 72 N 1.155 1 N 0.920 11 N 0.773 3 N 0.673 25 N 0.558 6 N 0.463 3 7 N 3.386 -- 46 C 1.420 4 C 0.983 2 Mo 0.673 47 N 0.102 4 6 C 3.972 -- 5 C 0.996 3 N 0.983 20 H 0.952 21 H 0.942 5 6 C 3.959 -- 4 C 0.996 6 N 0.966 23 H 0.957 22 H 0.945 6 7 N 3.500 -- 7 C 0.966 5 C 0.966 9 C 0.966 2 Mo 0.463 7 6 C 3.951 -- 8 C 0.985 6 N 0.966 15 H 0.956 14 H 0.948 8 6 C 3.956 -- 7 C 0.985 1 N 0.982 13 H 0.948 12 H 0.942 9 6 C 3.955 -- 10 C 0.985 6 N 0.966 19 H 0.958 18 H 0.954 10 6 C 3.967 -- 9 C 0.985 11 N 0.981 16 H 0.957 17 H 0.943 11 7 N 3.431 -- 35 C 1.389 10 C 0.981 2 Mo 0.773 36 N 0.114 12 1 H 0.984 -- 8 C 0.942 13 1 H 0.987 -- 8 C 0.948 14 1 H 0.988 -- 7 C 0.948 15 1 H 0.985 -- 7 C 0.956 16 1 H 0.990 -- 10 C 0.957 17 1 H 0.989 -- 10 C 0.943 18 1 H 0.991 -- 9 C 0.954 19 1 H 0.986 -- 9 C 0.958 20 1 H 0.991 -- 4 C 0.952 21 1 H 0.991 -- 4 C 0.942 22 1 H 0.990 -- 5 C 0.945 23 1 H 0.986 -- 5 C 0.957 24 6 C 3.744 -- 1 N 1.361 25 N 1.278 57 H 0.920 25 7 N 3.416 -- 24 C 1.278 26 C 1.194 2 Mo 0.558 27 O 0.127 1 N 0.111 26 6 C 3.911 -- 27 O 1.621 25 N 1.194 28 C 0.978 27 8 O 1.955 -- 26 C 1.621 25 N 0.127 28 6 C 3.984 -- 29 C 1.392 34 C 1.391 26 C 0.978 31 C 0.103 29 6 C 3.981 -- 30 C 1.445 28 C 1.392 58 H 0.968 30 6 C 3.988 -- 29 C 1.445 31 C 1.433 59 H 0.965 34 C 0.107 31 6 C 3.982 -- 30 C 1.433 32 C 1.407 60 H 0.966 28 C 0.103 32 6 C 3.940 -- 34 C 1.420 31 C 1.407 33 Br 0.979 33 35 Br 1.108 -- 32 C 0.979 34 6 C 3.985 -- 32 C 1.420 28 C 1.391 61 H 0.963 30 C 0.107 35 6 C 3.929 -- 36 N 1.465 11 N 1.389 62 H 0.865 36 7 N 3.023 -- 35 C 1.465 37 C 1.191 38 O 0.123 11 N 0.114 37 6 C 3.922 -- 38 O 1.638 36 N 1.191 39 C 1.001 38 8 O 1.934 -- 37 C 1.638 36 N 0.123 39 6 C 3.985 -- 40 C 1.390 45 C 1.384 37 C 1.001 42 C 0.102 40 6 C 3.984 -- 41 C 1.447 39 C 1.390 63 H 0.967 41 6 C 3.988 -- 40 C 1.447 42 C 1.432 64 H 0.966 45 C 0.106 42 6 C 3.982 -- 41 C 1.432 43 C 1.406 65 H 0.966 39 C 0.102 43 6 C 3.943 -- 45 C 1.432 42 C 1.406 44 Br 0.972 44 35 Br 1.097 -- 43 C 0.972 45 6 C 3.986 -- 43 C 1.432 39 C 1.384 66 H 0.963 41 C 0.106 46 6 C 3.937 -- 47 N 1.431 3 N 1.420 67 H 0.864 47 7 N 2.978 -- 46 C 1.431 48 C 1.189 49 O 0.118 3 N 0.102 48 6 C 3.916 -- 49 O 1.623 47 N 1.189 50 C 1.005 49 8 O 1.922 -- 48 C 1.623 47 N 0.118 50 6 C 3.984 -- 51 C 1.388 56 C 1.383 48 C 1.005 53 C 0.102 51 6 C 3.984 -- 52 C 1.448 50 C 1.388 68 H 0.963 52 6 C 3.987 -- 51 C 1.448 53 C 1.431 69 H 0.964 56 C 0.105 53 6 C 3.979 -- 52 C 1.431 54 C 1.403 70 H 0.966 50 C 0.102 54 6 C 3.937 -- 56 C 1.433 53 C 1.403 55 Br 0.969 55 35 Br 1.097 -- 54 C 0.969 56 6 C 3.984 -- 54 C 1.433 50 C 1.383 71 H 0.966 52 C 0.105 57 1 H 0.988 -- 24 C 0.920 58 1 H 0.996 -- 29 C 0.968 59 1 H 0.995 -- 30 C 0.965 60 1 H 0.994 -- 31 C 0.966 61 1 H 0.996 -- 34 C 0.963 62 1 H 0.993 -- 35 C 0.865 63 1 H 0.997 -- 40 C 0.967 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.966 66 1 H 0.996 -- 45 C 0.963 67 1 H 0.997 -- 46 C 0.864 68 1 H 0.994 -- 51 C 0.963 69 1 H 0.993 -- 52 C 0.964 70 1 H 0.994 -- 53 C 0.966 71 1 H 0.998 -- 56 C 0.966 72 7 N 3.194 -- 2 Mo 1.155 73 H 0.926 74 H 0.925 73 1 H 0.966 -- 72 N 0.926 74 1 H 0.967 -- 72 N 0.925 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.840 -1.850 5.087 full: 8.404 -2.547 3.088 23.659 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -195.284 99.734 0.678 59.741 39.370 194.606 q+dip: -171.568 119.939 11.646 81.831 9.157 159.922 full: -170.208 124.713 12.525 80.734 5.986 157.684 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 885.2745711 center of mass at/Å : -5.9272985 2.9903310 5.9161698 moments of inertia/u·Å² : 0.6063838E+04 0.2210204E+05 0.2403085E+05 rotational constants/cm⁻¹ : 0.2780027E-02 0.7627183E-03 0.7014996E-03 * 75 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9789318 2 42 Mo 3 7 N 2.0446395 (max) 3 7 N 4 6 C 1.4513306 4 6 C 5 6 C 1.5277377 5 6 C 6 7 N 1.4737628 6 7 N 7 6 C 1.4760172 1 7 N 8 6 C 1.4398855 7 6 C 8 6 C 1.5403969 6 7 N 9 6 C 1.4775662 9 6 C 10 6 C 1.5304874 2 42 Mo 11 7 N 1.9887509 10 6 C 11 7 N 1.4501672 8 6 C 12 1 H 1.0972070 8 6 C 13 1 H 1.0974115 7 6 C 14 1 H 1.0933687 7 6 C 15 1 H 1.0960160 10 6 C 16 1 H 1.0953428 10 6 C 17 1 H 1.0976230 9 6 C 18 1 H 1.0916473 9 6 C 19 1 H 1.0946724 4 6 C 20 1 H 1.0964811 4 6 C 21 1 H 1.0982565 5 6 C 22 1 H 1.0942634 5 6 C 23 1 H 1.0963260 1 7 N 24 6 C 1.3210678 24 6 C 25 7 N 1.3354132 25 7 N 26 6 C 1.3523895 26 6 C 27 8 O 1.2293531 28 6 C 29 6 C 1.3924286 29 6 C 30 6 C 1.3838223 30 6 C 31 6 C 1.3855045 31 6 C 32 6 C 1.3846493 32 6 C 33 35 Br 1.9088614 28 6 C 34 6 C 1.3917778 32 6 C 34 6 C 1.3829075 11 7 N 35 6 C 1.3137572 35 6 C 36 7 N 1.3032027 36 7 N 37 6 C 1.3630204 37 6 C 38 8 O 1.2287200 39 6 C 40 6 C 1.3922018 40 6 C 41 6 C 1.3833719 41 6 C 42 6 C 1.3855881 42 6 C 43 6 C 1.3844100 43 6 C 44 35 Br 1.8961195 39 6 C 45 6 C 1.3908517 43 6 C 45 6 C 1.3793216 3 7 N 46 6 C 1.3101847 46 6 C 47 7 N 1.3099116 47 7 N 48 6 C 1.3651760 48 6 C 49 8 O 1.2320647 50 6 C 51 6 C 1.3918808 51 6 C 52 6 C 1.3834991 52 6 C 53 6 C 1.3855851 53 6 C 54 6 C 1.3854435 54 6 C 55 35 Br 1.9051351 50 6 C 56 6 C 1.3921558 54 6 C 56 6 C 1.3787824 24 6 C 57 1 H 1.0889251 29 6 C 58 1 H 1.0792960 30 6 C 59 1 H 1.0788096 31 6 C 60 1 H 1.0789072 34 6 C 61 1 H 1.0798078 35 6 C 62 1 H 1.1057210 40 6 C 63 1 H 1.0803245 41 6 C 64 1 H 1.0792078 42 6 C 65 1 H 1.0794060 45 6 C 66 1 H 1.0782456 46 6 C 67 1 H 1.1052469 51 6 C 68 1 H 1.0776908 52 6 C 69 1 H 1.0789654 53 6 C 70 1 H 1.0790917 56 6 C 71 1 H 1.0809232 2 42 Mo 72 7 N 1.9405533 72 7 N 73 1 H 1.0162529 (min) 72 7 N 74 1 H 1.0164981 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0888587 1.1057210 1.0776908 6 C 6 C 21 1.4072764 1.5403969 1.3787824 1 H 7 N 2 1.0163755 1.0164981 1.0162529 6 C 7 N 15 1.3828568 1.4775662 1.3032027 6 C 8 O 3 1.2300459 1.2320647 1.2287200 6 C 35 Br 3 1.9033720 1.9088614 1.8961195 7 N 42 Mo 4 1.9882189 2.0446395 1.9405533 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.41 8.83 10.07 13.54 15.84 22.03 eigval : 24.18 37.31 40.34 50.41 54.78 55.87 eigval : 59.88 66.67 79.43 84.85 95.24 108.09 eigval : 111.94 115.42 125.69 144.16 153.27 157.75 eigval : 161.18 165.04 167.08 176.21 187.55 191.18 eigval : 198.08 203.68 207.65 235.72 239.34 250.85 eigval : 260.72 265.34 268.66 272.19 280.58 281.68 eigval : 285.15 291.54 297.60 302.83 335.57 346.79 eigval : 350.05 362.78 365.89 370.39 378.28 388.82 eigval : 390.95 392.59 404.39 427.98 432.23 453.79 eigval : 457.50 466.85 470.58 475.94 486.51 493.41 eigval : 524.16 544.61 583.77 592.29 604.28 616.27 eigval : 617.61 618.84 627.36 631.81 633.32 634.21 eigval : 642.69 647.36 656.98 676.49 682.87 702.48 eigval : 708.82 710.03 720.09 725.53 785.62 796.09 eigval : 798.33 801.59 810.14 848.15 855.52 861.76 eigval : 877.47 887.93 889.63 890.79 895.37 903.07 eigval : 904.47 906.81 911.88 926.25 927.39 932.43 eigval : 933.47 954.84 972.19 981.04 984.46 986.73 eigval : 1015.49 1033.45 1051.38 1062.58 1065.96 1075.17 eigval : 1092.23 1094.36 1096.16 1097.13 1111.07 1115.60 eigval : 1117.06 1119.33 1125.12 1130.00 1147.09 1150.62 eigval : 1152.43 1159.51 1170.79 1176.57 1177.28 1179.60 eigval : 1191.55 1210.49 1220.97 1226.32 1228.65 1236.51 eigval : 1240.95 1248.51 1254.20 1256.49 1270.91 1280.40 eigval : 1289.83 1291.98 1296.52 1313.76 1323.35 1323.71 eigval : 1325.50 1332.26 1336.54 1367.55 1385.30 1403.62 eigval : 1409.77 1413.17 1422.88 1430.86 1438.76 1439.04 eigval : 1441.42 1445.17 1447.68 1453.85 1455.59 1467.06 eigval : 1476.82 1543.05 1555.60 1557.59 1562.36 1565.24 eigval : 1573.87 1576.71 1581.19 1583.94 1608.30 1623.49 eigval : 1635.63 2746.67 2772.66 2895.09 2901.70 2903.06 eigval : 2919.53 2928.74 2932.04 2935.56 2943.17 2947.33 eigval : 2949.40 2961.91 2970.35 2992.26 3085.01 3088.56 eigval : 3089.74 3094.33 3095.54 3096.24 3101.33 3104.82 eigval : 3105.83 3108.94 3112.29 3118.61 3350.68 3366.18 reduced masses (amu) 1: 36.53 2: 45.76 3: 48.24 4: 48.70 5: 39.51 6: 39.01 7: 51.23 8: 45.31 9: 39.60 10: 31.87 11: 38.26 12: 33.89 13: 54.03 14: 21.78 15: 49.02 16: 22.73 17: 23.71 18: 17.29 19: 22.18 20: 17.28 21: 30.53 22: 17.80 23: 28.89 24: 19.40 25: 16.67 26: 21.03 27: 18.73 28: 22.16 29: 21.64 30: 22.75 31: 16.87 32: 15.22 33: 15.09 34: 14.30 35: 13.17 36: 13.11 37: 24.29 38: 24.40 39: 23.38 40: 23.10 41: 14.94 42: 19.41 43: 18.36 44: 19.20 45: 18.61 46: 20.33 47: 35.09 48: 34.80 49: 26.47 50: 30.94 51: 22.83 52: 15.30 53: 18.67 54: 11.80 55: 12.07 56: 12.41 57: 7.87 58: 14.27 59: 12.68 60: 10.41 61: 9.88 62: 10.27 63: 11.42 64: 10.88 65: 13.50 66: 11.68 67: 11.51 68: 13.20 69: 12.75 70: 11.23 71: 12.90 72: 15.41 73: 22.38 74: 11.24 75: 11.55 76: 10.74 77: 7.21 78: 11.70 79: 11.99 80: 12.04 81: 6.03 82: 10.79 83: 10.79 84: 10.82 85: 12.13 86: 12.44 87: 12.84 88: 12.33 89: 6.33 90: 10.32 91: 9.34 92: 9.96 93: 12.17 94: 11.69 95: 6.27 96: 4.89 97: 4.88 98: 4.78 99: 12.08 100: 5.90 101: 6.80 102: 6.44 103: 3.48 104: 3.21 105: 8.51 106: 6.87 107: 6.94 108: 3.92 109: 3.88 110: 3.91 111: 7.08 112: 3.61 113: 3.63 114: 3.56 115: 8.08 116: 8.46 117: 10.87 118: 9.68 119: 11.01 120: 10.52 121: 7.76 122: 7.93 123: 7.77 124: 8.68 125: 9.18 126: 9.09 127: 9.45 128: 5.94 129: 6.26 130: 6.95 131: 3.94 132: 6.52 133: 5.51 134: 5.65 135: 6.20 136: 5.90 137: 8.96 138: 6.92 139: 10.24 140: 4.10 141: 2.43 142: 2.15 143: 1.68 144: 4.95 145: 4.79 146: 5.23 147: 6.41 148: 6.18 149: 3.72 150: 8.96 151: 7.21 152: 4.97 153: 6.09 154: 7.17 155: 4.09 156: 4.18 157: 4.37 158: 4.28 159: 3.65 160: 11.99 161: 4.55 162: 11.75 163: 11.97 164: 3.73 165: 3.46 166: 12.76 167: 12.52 168: 9.36 169: 9.64 170: 9.46 171: 12.94 172: 2.18 173: 9.21 174: 9.23 175: 9.04 176: 2.42 177: 2.01 178: 2.00 179: 1.94 180: 12.08 181: 1.86 182: 2.70 183: 12.16 184: 11.61 185: 11.65 186: 11.68 187: 12.22 188: 11.73 189: 11.68 190: 11.96 191: 13.23 192: 13.09 193: 13.17 194: 1.71 195: 1.71 196: 1.88 197: 1.77 198: 2.00 199: 1.48 200: 1.67 201: 1.66 202: 1.73 203: 1.78 204: 1.71 205: 1.74 206: 1.72 207: 1.76 208: 1.73 209: 1.83 210: 1.78 211: 1.84 212: 1.78 213: 1.82 214: 1.79 215: 1.84 216: 1.90 217: 1.88 218: 1.91 219: 1.83 220: 1.86 221: 1.65 222: 1.95 IR intensities (km·mol⁻¹) 1: 1.85 2: 0.39 3: 0.80 4: 0.37 5: 0.21 6: 0.17 7: 0.57 8: 0.07 9: 1.37 10: 0.06 11: 7.12 12: 0.67 13: 1.27 14: 3.21 15: 1.52 16: 1.36 17: 1.45 18: 0.83 19: 3.30 20: 0.97 21: 15.07 22: 7.05 23: 10.11 24: 0.85 25: 1.86 26: 5.01 27: 1.98 28: 1.45 29: 7.35 30: 6.92 31: 4.64 32: 2.49 33: 0.75 34: 1.83 35: 0.38 36: 2.26 37: 16.84 38: 3.86 39: 9.23 40: 10.01 41: 12.49 42: 1.50 43: 1.13 44: 0.21 45: 8.00 46: 0.71 47: 3.82 48: 0.58 49: 11.29 50: 4.22 51: 1.19 52: 1.73 53: 4.53 54: 14.18 55: 10.78 56: 7.37 57: 23.32 58: 35.80 59: 27.74 60: 1.96 61: 1.10 62: 0.67 63: 6.03 64: 11.44 65: 11.21 66: 5.01 67: 8.05 68: 17.66 69: 28.34 70: 14.04 71: 2.37 72: 12.53 73:187.04 74: 33.67 75: 28.55 76: 5.03 77: 55.46 78: 17.20 79: 20.78 80: 2.93 81: 13.54 82: 5.64 83: 4.06 84: 7.65 85: 36.53 86: 24.97 87: 45.53 88: 28.45 89: 17.37 90: 37.15 91: 33.73 92: 27.19 93: 53.47 94: 55.59 95: 43.98 96: 20.76 97: 31.59 98: 3.20 99: 10.11 100: 9.67 101: 4.55 102: 11.51 103: 0.99 104: 5.08 105: 10.89 106: 9.99 107: 48.91 108: 0.85 109: 0.88 110: 0.55 111:116.66 112: 0.34 113: 1.31 114: 0.53 115: 31.45 116: 8.86 117: 15.18 118: 11.61 119: 10.30 120: 12.46 121: 20.69 122: 23.42 123: 16.42 124: 24.77 125: 18.27 126: 13.99 127: 80.73 128: 7.61 129: 11.36 130: 11.33 131: 14.40 132: 13.39 133: 7.59 134: 2.17 135: 1.00 136: 8.89 137: 18.10 138: 19.10 139: 19.18 140: 26.27 141: 26.39 142: 19.34 143: 6.34 144: 15.51 145: 10.04 146: 0.38 147: 3.75 148:269.34 149:125.34 150:496.65 151:206.03 152: 56.43 153:221.99 154: 91.92 155: 3.51 156: 54.73 157: 24.51 158: 34.26 159: 22.12 160: 1.27 161: 1.69 162: 12.02 163: 12.08 164: 2.53 165: 4.10 166:456.04 167:954.17 168: 23.59 169: 28.59 170: 22.50 171:626.15 172: 60.01 173: 30.56 174: 8.52 175: 50.97 176: 23.78 177: 18.47 178: 4.70 179: 28.10 180:247.78 181: 15.82 182: 40.68 183:210.82 184: 45.61 185: 19.21 186: 47.03 187:****** 188:205.53 189: 35.87 190:487.95 191:945.93 192:218.16 193:622.64 194: 23.24 195:147.27 196: 7.62 197: 9.97 198: 1.84 199: 8.14 200: 0.95 201: 16.61 202: 10.70 203: 7.79 204: 1.29 205: 14.64 206: 9.08 207: 4.55 208: 5.36 209: 23.24 210: 6.42 211: 9.87 212: 2.36 213: 28.02 214: 0.65 215: 23.92 216: 19.23 217: 16.11 218: 15.36 219: 8.01 220: 8.87 221: 13.52 222: 5.02 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 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 216 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.41 -2.75237 ( 0.01%) -1.71524 ( 99.99%) -1.71538 2 8.83 -2.46222 ( 0.10%) -1.57017 ( 99.90%) -1.57104 3 10.07 -2.38412 ( 0.16%) -1.53112 ( 99.84%) -1.53252 4 13.54 -2.20895 ( 0.53%) -1.44352 ( 99.47%) -1.44761 5 15.84 -2.11596 ( 1.00%) -1.39701 ( 99.00%) -1.40418 6 22.03 -1.92073 ( 3.63%) -1.29933 ( 96.37%) -1.32190 7 24.18 -1.86567 ( 5.18%) -1.27177 ( 94.82%) -1.30256 8 37.31 -1.60905 ( 23.68%) -1.14323 ( 76.32%) -1.25352 9 40.34 -1.56296 ( 29.77%) -1.12012 ( 70.23%) -1.25194 10 50.41 -1.43152 ( 50.81%) -1.05414 ( 49.19%) -1.24589 11 54.78 -1.38247 ( 59.03%) -1.02949 ( 40.97%) -1.23787 12 55.87 -1.37085 ( 60.93%) -1.02364 ( 39.07%) -1.23519 13 59.88 -1.33008 ( 67.29%) -1.00313 ( 32.71%) -1.22313 14 66.67 -1.26694 ( 75.97%) -0.97131 ( 24.03%) -1.19590 15 79.43 -1.16426 ( 86.43%) -0.91944 ( 13.57%) -1.13103 16 84.85 -1.12566 ( 89.24%) -0.89988 ( 10.76%) -1.10136 17 95.24 -1.05825 ( 92.94%) -0.86565 ( 7.06%) -1.04465 18 108.09 -0.98474 ( 95.62%) -0.82815 ( 4.38%) -0.97789 19 111.94 -0.96452 ( 96.17%) -0.81780 ( 3.83%) -0.95890 20 115.42 -0.94684 ( 96.60%) -0.80873 ( 3.40%) -0.94214 21 125.69 -0.89771 ( 97.56%) -0.78347 ( 2.44%) -0.89492 22 144.16 -0.81929 ( 98.57%) -0.74286 ( 1.43%) -0.81820 23 153.27 -0.78450 ( 98.88%) -0.72470 ( 1.12%) -0.78383 24 157.75 -0.76820 ( 99.00%) -0.71617 ( 1.00%) -0.76768 25 161.18 -0.75608 ( 99.08%) -0.70980 ( 0.92%) -0.75566 26 165.04 -0.74277 ( 99.16%) -0.70279 ( 0.84%) -0.74244 27 167.08 -0.73586 ( 99.20%) -0.69915 ( 0.80%) -0.73557 28 176.21 -0.70607 ( 99.36%) -0.68339 ( 0.64%) -0.70593 29 187.55 -0.67140 ( 99.50%) -0.66491 ( 0.50%) -0.67137 30 191.18 -0.66081 ( 99.53%) -0.65923 ( 0.47%) -0.66080 31 198.08 -0.64127 ( 99.60%) -0.64873 ( 0.40%) -0.64130 32 203.68 -0.62599 ( 99.64%) -0.64047 ( 0.36%) -0.62605 33 207.65 -0.61546 ( 99.66%) -0.63476 ( 0.34%) -0.61553 34 235.72 -0.54708 ( 99.80%) -0.59718 ( 0.20%) -0.54718 35 239.34 -0.53900 ( 99.81%) -0.59268 ( 0.19%) -0.53910 36 250.85 -0.51419 ( 99.84%) -0.57876 ( 0.16%) -0.51429 37 260.72 -0.49402 ( 99.86%) -0.56733 ( 0.14%) -0.49412 38 265.34 -0.48490 ( 99.87%) -0.56212 ( 0.13%) -0.48500 39 268.66 -0.47848 ( 99.88%) -0.55845 ( 0.12%) -0.47858 40 272.19 -0.47175 ( 99.89%) -0.55457 ( 0.11%) -0.47184 41 280.58 -0.45621 ( 99.90%) -0.54558 ( 0.10%) -0.45630 42 281.68 -0.45421 ( 99.90%) -0.54442 ( 0.10%) -0.45430 43 285.15 -0.44800 ( 99.91%) -0.54080 ( 0.09%) -0.44808 44 291.54 -0.43679 ( 99.91%) -0.53423 ( 0.09%) -0.43688 45 297.60 -0.42646 ( 99.92%) -0.52813 ( 0.08%) -0.42654 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.683E+23 26371.829 150.830 170.072 ROT 0.137E+09 888.752 2.981 40.215 INT 0.937E+31 27260.582 153.811 210.286 TR 0.255E+29 1481.254 4.968 46.197 TOT 28741.8355 158.7790 256.4836 1073.1274 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.458030E-01 0.581869E+00 0.121864E+00 0.460006E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -128.688503725211 Eh :: ::.................................................:: :: total energy -129.148509405433 Eh :: :: zero point energy 0.536066281771 Eh :: :: G(RRHO) w/o ZPVE -0.076060601548 Eh :: :: G(RRHO) contrib. 0.460005680223 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -129.148509405433 Eh | | TOTAL ENTHALPY -128.566640093259 Eh | | TOTAL FREE ENERGY -128.688503725211 Eh | | GRADIENT NORM 0.000707239863 Eh/α | | HOMO-LUMO GAP 1.054412517558 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:47.157 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 20.868 sec * cpu-time: 0 d, 0 h, 4 min, 6.283 sec * ratio c/w: 11.802 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.278 sec * cpu-time: 0 d, 0 h, 0 min, 3.309 sec * ratio c/w: 11.908 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.974 sec * cpu-time: 0 d, 0 h, 1 min, 35.575 sec * ratio c/w: 11.985 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.394 sec * cpu-time: 0 d, 0 h, 2 min, 25.041 sec * ratio c/w: 11.703 speedup