----------------------------------------------------------- | ===================== | | 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 12:33:26.264 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111112111111111111112 2 # atoms in fragment 1/2: 69 4 fragment masses (1/2) : 867.24 17.03 CMA distance (Bohr) : 9.301 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 232 : : 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 -128.4922940 -0.128492E+03 0.743E+00 1.92 0.0 T 2 -128.1834016 0.308892E+00 0.882E+00 1.11 1.0 T 3 -129.6375931 -0.145419E+01 0.342E+00 0.87 1.0 T 4 -129.6878233 -0.502302E-01 0.221E+00 0.93 1.0 T 5 -129.7641015 -0.762782E-01 0.113E+00 1.01 1.0 T 6 -129.7955205 -0.314190E-01 0.688E-01 0.85 1.0 T 7 -129.7984709 -0.295040E-02 0.327E-01 0.80 1.0 T 8 -129.8009752 -0.250439E-02 0.195E-01 0.87 1.0 T 9 -129.8012941 -0.318892E-03 0.147E-01 0.89 1.0 T 10 -129.8014782 -0.184049E-03 0.104E-01 0.89 1.0 T 11 -129.8015283 -0.501247E-04 0.713E-02 0.89 1.0 T 12 -129.8015747 -0.464156E-04 0.477E-02 0.90 1.0 T 13 -129.8016057 -0.309326E-04 0.162E-02 0.91 1.0 T 14 -129.8016104 -0.478198E-05 0.763E-03 0.91 1.5 T 15 -129.8016107 -0.219354E-06 0.562E-03 0.91 2.1 T 16 -129.8016109 -0.191169E-06 0.309E-03 0.91 3.8 T 17 -129.8016109 -0.670753E-07 0.188E-03 0.91 6.2 T 18 -129.8016109 0.181495E-07 0.200E-03 0.91 5.9 T 19 -129.8016110 -0.485215E-07 0.117E-03 0.91 10.0 T 20 -129.8016110 -0.157576E-07 0.450E-04 0.91 26.0 T 21 -129.8016110 -0.241744E-08 0.243E-04 0.91 48.1 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8716855 -23.7198 ... ... ... ... 110 2.0000 -0.4347396 -11.8299 111 2.0000 -0.4300300 -11.7017 112 2.0000 -0.4261525 -11.5962 113 2.0000 -0.4246988 -11.5566 114 2.0000 -0.4228848 -11.5073 115 2.0000 -0.4184514 -11.3866 116 2.0000 -0.4178404 -11.3700 (HOMO) 117 -0.3845733 -10.4648 (LUMO) 118 -0.3542443 -9.6395 119 -0.3408948 -9.2762 120 -0.3297076 -8.9718 121 -0.3141418 -8.5482 ... ... ... 228 1.4280731 38.8598 ------------------------------------------------------------- HL-Gap 0.0332671 Eh 0.9052 eV Fermi-level -0.4010044 Eh -10.9119 eV SCC (total) 0 d, 0 h, 0 min, 0.232 sec SCC setup ... 0 min, 0.003 sec ( 1.098%) Dispersion ... 0 min, 0.002 sec ( 0.806%) classical contributions ... 0 min, 0.000 sec ( 0.063%) integral evaluation ... 0 min, 0.009 sec ( 3.737%) iterations ... 0 min, 0.191 sec ( 82.085%) molecular gradient ... 0 min, 0.027 sec ( 11.654%) printout ... 0 min, 0.001 sec ( 0.536%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.252725203644 Eh :: :: total w/o Gsasa/hb -128.206373671589 Eh :: :: gradient norm 0.090378704883 Eh/a0 :: :: HOMO-LUMO gap 0.905244412501 eV :: ::.................................................:: :: SCC energy -129.801610971024 Eh :: :: -> isotropic ES 0.297942212348 Eh :: :: -> anisotropic ES -0.028433843456 Eh :: :: -> anisotropic XC 0.068683811624 Eh :: :: -> dispersion -0.108452054614 Eh :: :: -> Gsolv -0.121919343968 Eh :: :: -> Gelec -0.075567811913 Eh :: :: -> Gsasa -0.050875411927 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.545556386782 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000392 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 219 : : ANC micro-cycles 20 : : degrees of freedom 213 : :.................................................: : 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 9.9358085158970117E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010049 0.010134 0.010233 0.010332 0.010462 0.010535 0.010617 0.010663 0.010908 0.011245 0.011311 Highest eigenvalues 2.064134 2.079530 2.087141 2.215179 2.224255 2.228351 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -129.8016110 -0.129802E+03 0.861E-05 0.91 0.0 T 2 -129.8016110 -0.194689E-10 0.103E-04 0.91 113.6 T 3 -129.8016110 -0.906937E-10 0.520E-05 0.91 225.1 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -128.2527252 Eh change -0.6643006E-09 Eh gradient norm : 0.0903778 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3746437 α lambda -0.1905986E-01 maximum displ.: 0.1313828 α in ANC's #53, #47, #73, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -129.8855321 -0.129886E+03 0.244E-01 0.99 0.0 T 2 -129.8842379 0.129421E-02 0.335E-01 0.99 1.0 T 3 -129.8862524 -0.201446E-02 0.131E-01 1.01 1.0 T 4 -129.8863313 -0.789617E-04 0.121E-01 1.01 1.0 T 5 -129.8863341 -0.273980E-05 0.384E-02 1.02 1.0 T 6 -129.8863604 -0.263437E-04 0.192E-02 1.02 1.0 T 7 -129.8863611 -0.633681E-06 0.717E-03 1.02 1.6 T 8 -129.8863615 -0.459351E-06 0.533E-03 1.02 2.2 T 9 -129.8863617 -0.150710E-06 0.331E-03 1.02 3.5 T 10 -129.8863617 -0.548942E-07 0.255E-03 1.02 4.6 T 11 -129.8863618 -0.563838E-07 0.176E-03 1.02 6.7 T 12 -129.8863618 -0.224141E-07 0.109E-03 1.02 10.7 T 13 -129.8863618 -0.636592E-08 0.720E-04 1.02 16.3 T 14 -129.8863618 -0.893650E-08 0.362E-04 1.02 32.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.027 sec * total energy : -128.2662388 Eh change -0.1351355E-01 Eh gradient norm : 0.0410334 Eh/α predicted -0.1086779E-01 ( -19.58%) displ. norm : 0.4835374 α lambda -0.9505579E-02 maximum displ.: 0.1510627 α in ANC's #41, #17, #6, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -129.9397594 -0.129940E+03 0.282E-01 1.06 0.0 T 2 -129.9392781 0.481332E-03 0.344E-01 1.09 1.0 T 3 -129.9402971 -0.101902E-02 0.119E-01 1.10 1.0 T 4 -129.9403467 -0.496330E-04 0.122E-01 1.10 1.0 T 5 -129.9403739 -0.271739E-04 0.392E-02 1.10 1.0 T 6 -129.9403912 -0.173280E-04 0.144E-02 1.11 1.0 T 7 -129.9403912 -0.173090E-07 0.931E-03 1.11 1.3 T 8 -129.9403922 -0.966823E-06 0.493E-03 1.11 2.4 T 9 -129.9403924 -0.237815E-06 0.330E-03 1.11 3.5 T 10 -129.9403925 -0.747849E-07 0.243E-03 1.11 4.8 T 11 -129.9403925 -0.428956E-07 0.173E-03 1.11 6.8 T 12 -129.9403926 -0.141357E-07 0.108E-03 1.11 10.8 T 13 -129.9403926 -0.146553E-07 0.602E-04 1.11 19.4 T 14 -129.9403926 -0.516260E-08 0.322E-04 1.11 36.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.027 sec * total energy : -128.2706712 Eh change -0.4432406E-02 Eh gradient norm : 0.0258954 Eh/α predicted -0.5864033E-02 ( 32.30%) displ. norm : 0.4498948 α lambda -0.5654683E-02 maximum displ.: 0.1466914 α in ANC's #13, #35, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -129.9529830 -0.129953E+03 0.330E-01 1.16 0.0 T 2 -129.9515363 0.144665E-02 0.529E-01 1.18 1.0 T 3 -129.9537670 -0.223063E-02 0.139E-01 1.18 1.0 T 4 -129.9538038 -0.368192E-04 0.943E-02 1.18 1.0 T 5 -129.9538116 -0.777077E-05 0.538E-02 1.18 1.0 T 6 -129.9538233 -0.117151E-04 0.880E-03 1.18 1.3 T 7 -129.9538235 -0.233744E-06 0.585E-03 1.19 2.0 T 8 -129.9538238 -0.312048E-06 0.417E-03 1.19 2.8 T 9 -129.9538239 -0.491938E-07 0.195E-03 1.19 6.0 T 10 -129.9538239 -0.394663E-07 0.148E-03 1.19 7.9 T 11 -129.9538239 -0.978054E-08 0.101E-03 1.19 11.6 T 12 -129.9538239 -0.569915E-08 0.761E-04 1.19 15.4 T 13 -129.9538239 -0.504193E-08 0.392E-04 1.19 29.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.2714321 Eh change -0.7609563E-03 Eh gradient norm : 0.0294064 Eh/α predicted -0.3399617E-02 ( 346.76%) displ. norm : 0.1901844 α lambda -0.3097977E-02 maximum displ.: 0.0655747 α in ANC's #16, #17, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -129.9398761 -0.129940E+03 0.150E-01 1.14 0.0 T 2 -129.9395713 0.304735E-03 0.197E-01 1.14 1.0 T 3 -129.9400220 -0.450715E-03 0.856E-02 1.14 1.0 T 4 -129.9400524 -0.303530E-04 0.410E-02 1.14 1.0 T 5 -129.9400477 0.465180E-05 0.201E-02 1.14 1.0 T 6 -129.9400550 -0.728687E-05 0.475E-03 1.13 2.5 T 7 -129.9400552 -0.181917E-06 0.260E-03 1.13 4.5 T 8 -129.9400552 -0.293030E-07 0.180E-03 1.13 6.5 T 9 -129.9400553 -0.242564E-07 0.104E-03 1.13 11.2 T 10 -129.9400553 -0.955697E-08 0.813E-04 1.13 14.4 T 11 -129.9400553 -0.342484E-08 0.634E-04 1.14 18.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2733299 Eh change -0.1897802E-02 Eh gradient norm : 0.0090941 Eh/α predicted -0.1605021E-02 ( -15.43%) displ. norm : 0.2347864 α lambda -0.8258619E-03 maximum displ.: 0.1005761 α in ANC's #16, #13, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -129.9364448 -0.129936E+03 0.900E-02 1.13 0.0 T 2 -129.9364101 0.346698E-04 0.110E-01 1.13 1.0 T 3 -129.9364663 -0.562314E-04 0.367E-02 1.13 1.0 T 4 -129.9364657 0.661824E-06 0.403E-02 1.13 1.0 T 5 -129.9364707 -0.506743E-05 0.880E-03 1.13 1.3 T 6 -129.9364710 -0.243505E-06 0.302E-03 1.13 3.9 T 7 -129.9364710 -0.251792E-07 0.208E-03 1.13 5.6 T 8 -129.9364710 -0.130381E-07 0.112E-03 1.13 10.4 T 9 -129.9364710 -0.784328E-08 0.671E-04 1.13 17.4 T 10 -129.9364710 0.504571E-09 0.564E-04 1.13 20.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.027 sec * total energy : -128.2738771 Eh change -0.5471508E-03 Eh gradient norm : 0.0054270 Eh/α predicted -0.4356949E-03 ( -20.37%) displ. norm : 0.2796577 α lambda -0.4934536E-03 maximum displ.: 0.1215905 α in ANC's #16, #13, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -129.9367191 -0.129937E+03 0.916E-02 1.13 0.0 T 2 -129.9367020 0.171312E-04 0.125E-01 1.14 1.0 T 3 -129.9367412 -0.391851E-04 0.300E-02 1.13 1.0 T 4 -129.9367386 0.252257E-05 0.302E-02 1.13 1.0 T 5 -129.9367421 -0.349004E-05 0.622E-03 1.13 1.9 T 6 -129.9367424 -0.275806E-06 0.441E-03 1.13 2.7 T 7 -129.9367425 -0.721969E-07 0.209E-03 1.13 5.6 T 8 -129.9367425 -0.200246E-07 0.124E-03 1.13 9.5 T 9 -129.9367425 -0.117710E-07 0.896E-04 1.13 13.1 T 10 -129.9367425 -0.337531E-08 0.674E-04 1.13 17.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2742313 Eh change -0.3542590E-03 Eh gradient norm : 0.0062955 Eh/α predicted -0.2660264E-03 ( -24.91%) displ. norm : 0.3239516 α lambda -0.4261277E-03 maximum displ.: 0.1266353 α in ANC's #16, #13, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -129.9395866 -0.129940E+03 0.844E-02 1.14 0.0 T 2 -129.9395726 0.139902E-04 0.109E-01 1.14 1.0 T 3 -129.9396000 -0.274338E-04 0.348E-02 1.14 1.0 T 4 -129.9395969 0.313237E-05 0.276E-02 1.13 1.0 T 5 -129.9396014 -0.445976E-05 0.670E-03 1.14 1.7 T 6 -129.9396016 -0.279150E-06 0.425E-03 1.14 2.8 T 7 -129.9396017 -0.401529E-07 0.226E-03 1.14 5.2 T 8 -129.9396017 -0.395338E-07 0.131E-03 1.14 9.0 T 9 -129.9396017 -0.108921E-07 0.101E-03 1.14 11.6 T 10 -129.9396017 0.532623E-09 0.784E-04 1.14 14.9 T 11 -129.9396017 -0.932258E-08 0.391E-04 1.14 30.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2745312 Eh change -0.2998908E-03 Eh gradient norm : 0.0049097 Eh/α predicted -0.2354239E-03 ( -21.50%) displ. norm : 0.3338679 α lambda -0.3258866E-03 maximum displ.: 0.1330381 α in ANC's #11, #5, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -129.9424000 -0.129942E+03 0.734E-02 1.14 0.0 T 2 -129.9423986 0.142576E-05 0.675E-02 1.15 1.0 T 3 -129.9424074 -0.879599E-05 0.417E-02 1.15 1.0 T 4 -129.9424090 -0.164775E-05 0.152E-02 1.15 1.0 T 5 -129.9424106 -0.157460E-05 0.448E-03 1.15 2.6 T 6 -129.9424106 0.410765E-08 0.392E-03 1.15 3.0 T 7 -129.9424108 -0.171317E-06 0.297E-03 1.15 3.9 T 8 -129.9424108 -0.570427E-07 0.165E-03 1.15 7.1 T 9 -129.9424108 -0.121080E-07 0.111E-03 1.15 10.5 T 10 -129.9424108 -0.550216E-08 0.737E-04 1.15 15.9 T 11 -129.9424108 -0.537685E-08 0.420E-04 1.15 27.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2747727 Eh change -0.2414595E-03 Eh gradient norm : 0.0045696 Eh/α predicted -0.1811059E-03 ( -25.00%) displ. norm : 0.3776484 α lambda -0.3110606E-03 maximum displ.: 0.1624023 α in ANC's #5, #11, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -129.9439495 -0.129944E+03 0.818E-02 1.15 0.0 T 2 -129.9439457 0.377847E-05 0.643E-02 1.15 1.0 T 3 -129.9439516 -0.586235E-05 0.494E-02 1.15 1.0 T 4 -129.9439596 -0.800601E-05 0.326E-02 1.15 1.0 T 5 -129.9439646 -0.500165E-05 0.846E-03 1.15 1.4 T 6 -129.9439649 -0.297518E-06 0.448E-03 1.15 2.6 T 7 -129.9439649 -0.369721E-07 0.233E-03 1.15 5.0 T 8 -129.9439650 -0.429494E-07 0.188E-03 1.15 6.2 T 9 -129.9439650 -0.182195E-07 0.131E-03 1.15 9.0 T 10 -129.9439650 -0.953483E-08 0.887E-04 1.15 13.2 T 11 -129.9439650 -0.714405E-08 0.596E-04 1.15 19.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2750026 Eh change -0.2298980E-03 Eh gradient norm : 0.0048842 Eh/α predicted -0.1777121E-03 ( -22.70%) displ. norm : 0.3789707 α lambda -0.2569781E-03 maximum displ.: 0.1738542 α in ANC's #5, #11, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -129.9439111 -0.129944E+03 0.900E-02 1.15 0.0 T 2 -129.9438938 0.172476E-04 0.848E-02 1.15 1.0 T 3 -129.9439241 -0.302661E-04 0.476E-02 1.15 1.0 T 4 -129.9439256 -0.154827E-05 0.462E-02 1.15 1.0 T 5 -129.9439335 -0.789779E-05 0.120E-02 1.15 1.0 T 6 -129.9439341 -0.508071E-06 0.352E-03 1.15 3.3 T 7 -129.9439341 -0.137856E-07 0.243E-03 1.15 4.8 T 8 -129.9439341 -0.360029E-07 0.184E-03 1.15 6.4 T 9 -129.9439341 -0.126705E-07 0.115E-03 1.15 10.2 T 10 -129.9439341 -0.671653E-08 0.879E-04 1.15 13.3 T 11 -129.9439341 -0.557392E-08 0.573E-04 1.15 20.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2751854 Eh change -0.1828546E-03 Eh gradient norm : 0.0043757 Eh/α predicted -0.1469428E-03 ( -19.64%) displ. norm : 0.3148874 α lambda -0.1680854E-03 maximum displ.: 0.1528759 α in ANC's #5, #11, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -129.9433953 -0.129943E+03 0.745E-02 1.15 0.0 T 2 -129.9433841 0.112252E-04 0.715E-02 1.15 1.0 T 3 -129.9434056 -0.215034E-04 0.388E-02 1.15 1.0 T 4 -129.9434061 -0.443005E-06 0.389E-02 1.15 1.0 T 5 -129.9434116 -0.549449E-05 0.102E-02 1.15 1.2 T 6 -129.9434119 -0.395352E-06 0.275E-03 1.15 4.3 T 7 -129.9434120 -0.105940E-07 0.189E-03 1.15 6.2 T 8 -129.9434120 -0.209273E-07 0.151E-03 1.15 7.8 T 9 -129.9434120 -0.835288E-08 0.900E-04 1.15 13.0 T 10 -129.9434120 -0.382914E-08 0.702E-04 1.15 16.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2753001 Eh change -0.1146696E-03 Eh gradient norm : 0.0034468 Eh/α predicted -0.9237600E-04 ( -19.44%) displ. norm : 0.2346893 α lambda -0.1026255E-03 maximum displ.: 0.1167859 α in ANC's #5, #3, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -129.9435872 -0.129944E+03 0.558E-02 1.15 0.0 T 2 -129.9435816 0.562200E-05 0.576E-02 1.15 1.0 T 3 -129.9435938 -0.122174E-04 0.264E-02 1.15 1.0 T 4 -129.9435932 0.679843E-06 0.262E-02 1.15 1.0 T 5 -129.9435956 -0.247403E-05 0.828E-03 1.15 1.4 T 6 -129.9435958 -0.201711E-06 0.189E-03 1.15 6.2 T 7 -129.9435958 -0.541311E-08 0.159E-03 1.15 7.4 T 8 -129.9435959 -0.139160E-07 0.985E-04 1.15 11.9 T 9 -129.9435959 -0.383795E-08 0.594E-04 1.15 19.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2753684 Eh change -0.6834000E-04 Eh gradient norm : 0.0024683 Eh/α predicted -0.5413978E-04 ( -20.78%) displ. norm : 0.1895033 α lambda -0.7093461E-04 maximum displ.: 0.0913682 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -129.9438717 -0.129944E+03 0.410E-02 1.15 0.0 T 2 -129.9438705 0.114480E-05 0.387E-02 1.15 1.0 T 3 -129.9438750 -0.452409E-05 0.189E-02 1.15 1.0 T 4 -129.9438748 0.262005E-06 0.160E-02 1.15 1.0 T 5 -129.9438757 -0.922470E-06 0.493E-03 1.15 2.4 T 6 -129.9438758 -0.114648E-06 0.147E-03 1.15 8.0 T 7 -129.9438758 -0.440403E-08 0.109E-03 1.15 10.8 T 8 -129.9438758 -0.367845E-08 0.784E-04 1.15 14.9 T 9 -129.9438758 -0.227914E-08 0.434E-04 1.15 27.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2754175 Eh change -0.4908712E-04 Eh gradient norm : 0.0024029 Eh/α predicted -0.3674155E-04 ( -25.15%) displ. norm : 0.1778258 α lambda -0.6012225E-04 maximum displ.: 0.0769176 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -129.9443678 -0.129944E+03 0.346E-02 1.16 0.0 T 2 -129.9443675 0.384349E-06 0.306E-02 1.15 1.0 T 3 -129.9443693 -0.185133E-05 0.200E-02 1.15 1.0 T 4 -129.9443696 -0.307203E-06 0.127E-02 1.15 1.0 T 5 -129.9443702 -0.563068E-06 0.279E-03 1.15 4.2 T 6 -129.9443702 -0.373006E-07 0.143E-03 1.15 8.2 T 7 -129.9443702 -0.186225E-08 0.113E-03 1.15 10.4 T 8 -129.9443702 -0.707482E-08 0.630E-04 1.15 18.6 T 9 -129.9443702 -0.127798E-08 0.373E-04 1.15 31.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -128.2754622 Eh change -0.4464284E-04 Eh gradient norm : 0.0023489 Eh/α predicted -0.3101240E-04 ( -30.53%) displ. norm : 0.2053128 α lambda -0.6384945E-04 maximum displ.: 0.0785533 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -129.9449409 -0.129945E+03 0.391E-02 1.16 0.0 T 2 -129.9449400 0.825202E-06 0.327E-02 1.16 1.0 T 3 -129.9449415 -0.151647E-05 0.234E-02 1.16 1.0 T 4 -129.9449421 -0.570767E-06 0.186E-02 1.16 1.0 T 5 -129.9449431 -0.962923E-06 0.206E-03 1.16 5.7 T 6 -129.9449431 -0.211215E-07 0.174E-03 1.16 6.7 T 7 -129.9449431 -0.933710E-08 0.108E-03 1.16 10.8 T 8 -129.9449431 -0.654833E-08 0.611E-04 1.16 19.2 T 9 -129.9449431 -0.178701E-08 0.431E-04 1.16 27.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2755105 Eh change -0.4835087E-04 Eh gradient norm : 0.0024180 Eh/α predicted -0.3327298E-04 ( -31.18%) displ. norm : 0.2400843 α lambda -0.7017496E-04 maximum displ.: 0.1000536 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -129.9450122 -0.129945E+03 0.460E-02 1.16 0.0 T 2 -129.9450117 0.509742E-06 0.361E-02 1.16 1.0 T 3 -129.9450125 -0.785780E-06 0.284E-02 1.16 1.0 T 4 -129.9450136 -0.112532E-05 0.226E-02 1.16 1.0 T 5 -129.9450151 -0.147320E-05 0.259E-03 1.16 4.5 T 6 -129.9450151 -0.424284E-07 0.182E-03 1.16 6.4 T 7 -129.9450152 -0.150230E-07 0.123E-03 1.16 9.6 T 8 -129.9450152 -0.596992E-08 0.712E-04 1.16 16.4 T 9 -129.9450152 -0.283191E-08 0.471E-04 1.16 24.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2755664 Eh change -0.5588497E-04 Eh gradient norm : 0.0026538 Eh/α predicted -0.3711256E-04 ( -33.59%) displ. norm : 0.3295446 α lambda -0.9487234E-04 maximum displ.: 0.1459875 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -129.9446557 -0.129945E+03 0.626E-02 1.16 0.0 T 2 -129.9446556 0.669858E-07 0.444E-02 1.17 1.0 T 3 -129.9446545 0.113219E-05 0.381E-02 1.16 1.0 T 4 -129.9446570 -0.255828E-05 0.269E-02 1.16 1.0 T 5 -129.9446596 -0.261054E-05 0.405E-03 1.16 2.9 T 6 -129.9446597 -0.788934E-07 0.226E-03 1.16 5.2 T 7 -129.9446597 -0.289798E-07 0.128E-03 1.16 9.2 T 8 -129.9446598 -0.584316E-08 0.911E-04 1.16 12.8 T 9 -129.9446598 -0.394604E-08 0.695E-04 1.16 16.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2756388 Eh change -0.7240999E-04 Eh gradient norm : 0.0029481 Eh/α predicted -0.5258882E-04 ( -27.37%) displ. norm : 0.3354277 α lambda -0.9668626E-04 maximum displ.: 0.1562088 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -129.9439409 -0.129944E+03 0.647E-02 1.16 0.0 T 2 -129.9439424 -0.151429E-05 0.413E-02 1.17 1.0 T 3 -129.9439358 0.655698E-05 0.433E-02 1.17 1.0 T 4 -129.9439433 -0.744011E-05 0.223E-02 1.17 1.0 T 5 -129.9439452 -0.189937E-05 0.527E-03 1.17 2.2 T 6 -129.9439453 -0.128439E-06 0.253E-03 1.17 4.6 T 7 -129.9439453 -0.242025E-07 0.164E-03 1.17 7.1 T 8 -129.9439453 -0.102052E-07 0.955E-04 1.17 12.3 T 9 -129.9439453 -0.558839E-08 0.648E-04 1.17 18.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2757148 Eh change -0.7597194E-04 Eh gradient norm : 0.0031092 Eh/α predicted -0.5378649E-04 ( -29.20%) displ. norm : 0.3715327 α lambda -0.1111689E-03 maximum displ.: 0.1780602 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -129.9431641 -0.129943E+03 0.747E-02 1.16 0.0 T 2 -129.9431663 -0.218385E-05 0.432E-02 1.17 1.0 T 3 -129.9431588 0.748969E-05 0.372E-02 1.16 1.0 T 4 -129.9431669 -0.808241E-05 0.104E-02 1.16 1.1 T 5 -129.9431676 -0.673193E-06 0.467E-03 1.16 2.5 T 6 -129.9431676 -0.232760E-08 0.342E-03 1.16 3.4 T 7 -129.9431676 -0.647312E-07 0.128E-03 1.16 9.1 T 8 -129.9431677 -0.106550E-07 0.101E-03 1.16 11.6 T 9 -129.9431677 -0.227405E-08 0.802E-04 1.16 14.6 T 10 -129.9431677 -0.446033E-08 0.417E-04 1.16 28.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2757979 Eh change -0.8308273E-04 Eh gradient norm : 0.0032884 Eh/α predicted -0.6326087E-04 ( -23.86%) displ. norm : 0.3438818 α lambda -0.1018169E-03 maximum displ.: 0.1694474 α in ANC's #9, #2, #5, ... * RMSD in coord.: 0.4891082 α energy gain -0.2307267E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9092182875555497E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010049 0.010129 0.010192 0.010288 0.010510 0.010554 0.010661 0.010763 0.010994 0.011345 0.011373 Highest eigenvalues 2.164752 2.181820 2.187982 2.277253 2.319972 2.406171 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -129.9429275 -0.129943E+03 0.747E-02 1.16 0.0 T 2 -129.9429294 -0.193471E-05 0.463E-02 1.16 1.0 T 3 -129.9429265 0.289450E-05 0.462E-02 1.16 1.0 T 4 -129.9429306 -0.406458E-05 0.835E-03 1.16 1.4 T 5 -129.9429311 -0.464731E-06 0.374E-03 1.16 3.1 T 6 -129.9429311 -0.233673E-07 0.209E-03 1.16 5.6 T 7 -129.9429311 -0.164087E-07 0.124E-03 1.16 9.4 T 8 -129.9429311 -0.570492E-08 0.792E-04 1.16 14.8 T 9 -129.9429311 -0.218279E-08 0.658E-04 1.16 17.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2758755 Eh change -0.7763587E-04 Eh gradient norm : 0.0034012 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0456992 α lambda -0.4472919E-04 maximum displ.: 0.0257523 α in ANC's #7, #27, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -129.9445463 -0.129945E+03 0.160E-02 1.16 0.0 T 2 -129.9445464 -0.734667E-07 0.158E-02 1.16 1.0 T 3 -129.9445469 -0.552572E-06 0.670E-03 1.16 1.7 T 4 -129.9445469 0.249310E-07 0.332E-03 1.16 3.5 T 5 -129.9445470 -0.805510E-07 0.146E-03 1.16 8.0 T 6 -129.9445470 -0.730753E-08 0.593E-04 1.16 19.7 T 7 -129.9445470 -0.753573E-09 0.431E-04 1.16 27.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.027 sec * total energy : -128.2759122 Eh change -0.3667254E-04 Eh gradient norm : 0.0021285 Eh/α predicted -0.2304941E-04 ( -37.15%) displ. norm : 0.1677852 α lambda -0.1240286E-03 maximum displ.: 0.0799020 α in ANC's #7, #2, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -129.9480878 -0.129948E+03 0.690E-02 1.16 0.0 T 2 -129.9480843 0.355058E-05 0.782E-02 1.15 1.0 T 3 -129.9481004 -0.161611E-04 0.244E-02 1.16 1.0 T 4 -129.9480985 0.191852E-05 0.213E-02 1.16 1.0 T 5 -129.9481012 -0.262363E-05 0.623E-03 1.16 1.9 T 6 -129.9481014 -0.235417E-06 0.245E-03 1.16 4.8 T 7 -129.9481014 -0.167003E-07 0.168E-03 1.16 7.0 T 8 -129.9481014 -0.125558E-07 0.981E-04 1.16 11.9 T 9 -129.9481014 -0.624283E-08 0.684E-04 1.16 17.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2759535 Eh change -0.4127804E-04 Eh gradient norm : 0.0040953 Eh/α predicted -0.6376026E-04 ( 54.47%) displ. norm : 0.0962755 α lambda -0.8356526E-04 maximum displ.: 0.0577168 α in ANC's #7, #2, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -129.9471450 -0.129947E+03 0.302E-02 1.15 0.0 T 2 -129.9471439 0.102473E-05 0.278E-02 1.15 1.0 T 3 -129.9471460 -0.210465E-05 0.182E-02 1.15 1.0 T 4 -129.9471467 -0.676980E-06 0.136E-02 1.15 1.0 T 5 -129.9471472 -0.458948E-06 0.295E-03 1.15 4.0 T 6 -129.9471472 -0.337105E-07 0.112E-03 1.15 10.4 T 7 -129.9471472 -0.117893E-08 0.632E-04 1.15 18.5 T 8 -129.9471472 -0.439374E-08 0.314E-04 1.15 37.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.027 sec * total energy : -128.2759976 Eh change -0.4411650E-04 Eh gradient norm : 0.0031502 Eh/α predicted -0.4217049E-04 ( -4.41%) displ. norm : 0.0678591 α lambda -0.3926061E-04 maximum displ.: 0.0339459 α in ANC's #7, #5, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -129.9454177 -0.129945E+03 0.191E-02 1.15 0.0 T 2 -129.9454178 -0.496775E-07 0.151E-02 1.15 1.0 T 3 -129.9454180 -0.243541E-06 0.103E-02 1.15 1.1 T 4 -129.9454179 0.133260E-06 0.106E-02 1.15 1.1 T 5 -129.9454184 -0.503277E-06 0.147E-03 1.15 7.9 T 6 -129.9454184 -0.134199E-07 0.811E-04 1.15 14.4 T 7 -129.9454184 -0.145914E-08 0.459E-04 1.15 25.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2760312 Eh change -0.3364402E-04 Eh gradient norm : 0.0020056 Eh/α predicted -0.1974126E-04 ( -41.32%) displ. norm : 0.3132275 α lambda -0.1262224E-03 maximum displ.: 0.1622110 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -129.9410091 -0.129941E+03 0.837E-02 1.16 0.0 T 2 -129.9410107 -0.151763E-05 0.651E-02 1.15 1.0 T 3 -129.9410141 -0.347819E-05 0.457E-02 1.15 1.0 T 4 -129.9410138 0.318680E-06 0.351E-02 1.16 1.0 T 5 -129.9410192 -0.541847E-05 0.619E-03 1.15 1.9 T 6 -129.9410194 -0.209728E-06 0.340E-03 1.15 3.4 T 7 -129.9410195 -0.147630E-07 0.203E-03 1.15 5.8 T 8 -129.9410195 -0.242698E-07 0.135E-03 1.15 8.7 T 9 -129.9410195 -0.644090E-08 0.875E-04 1.15 13.4 T 10 -129.9410195 -0.276179E-08 0.659E-04 1.15 17.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2761160 Eh change -0.8473818E-04 Eh gradient norm : 0.0031901 Eh/α predicted -0.6931284E-04 ( -18.20%) displ. norm : 0.2390782 α lambda -0.5894074E-04 maximum displ.: 0.1289834 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -129.9401780 -0.129940E+03 0.625E-02 1.16 0.0 T 2 -129.9401790 -0.101405E-05 0.477E-02 1.15 1.0 T 3 -129.9401806 -0.165257E-05 0.348E-02 1.16 1.0 T 4 -129.9401816 -0.950034E-06 0.154E-02 1.16 1.0 T 5 -129.9401829 -0.128352E-05 0.435E-03 1.16 2.7 T 6 -129.9401829 -0.818949E-07 0.256E-03 1.16 4.6 T 7 -129.9401830 -0.222340E-07 0.174E-03 1.16 6.7 T 8 -129.9401830 -0.146181E-07 0.885E-04 1.16 13.2 T 9 -129.9401830 -0.276671E-08 0.607E-04 1.16 19.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2761626 Eh change -0.4667034E-04 Eh gradient norm : 0.0037875 Eh/α predicted -0.3115542E-04 ( -33.24%) displ. norm : 0.3271337 α lambda -0.9447464E-04 maximum displ.: 0.1790096 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -129.9411465 -0.129941E+03 0.835E-02 1.16 0.0 T 2 -129.9411480 -0.145468E-05 0.615E-02 1.16 1.0 T 3 -129.9411486 -0.617493E-06 0.523E-02 1.16 1.0 T 4 -129.9411520 -0.345871E-05 0.144E-02 1.16 1.0 T 5 -129.9411539 -0.186416E-05 0.583E-03 1.16 2.0 T 6 -129.9411540 -0.977128E-07 0.309E-03 1.16 3.8 T 7 -129.9411540 -0.492940E-07 0.234E-03 1.16 5.0 T 8 -129.9411541 -0.218957E-07 0.116E-03 1.16 10.0 T 9 -129.9411541 -0.729182E-08 0.840E-04 1.16 13.9 T 10 -129.9411541 -0.275483E-08 0.495E-04 1.16 23.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2762400 Eh change -0.7734709E-04 Eh gradient norm : 0.0030817 Eh/α predicted -0.5229547E-04 ( -32.39%) displ. norm : 0.4158691 α lambda -0.1215321E-03 maximum displ.: 0.2308277 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -129.9429152 -0.129943E+03 0.105E-01 1.16 0.0 T 2 -129.9429160 -0.792460E-06 0.761E-02 1.16 1.0 T 3 -129.9429136 0.236138E-05 0.708E-02 1.16 1.0 T 4 -129.9429219 -0.830102E-05 0.202E-02 1.16 1.0 T 5 -129.9429253 -0.339086E-05 0.715E-03 1.16 1.6 T 6 -129.9429255 -0.181183E-06 0.392E-03 1.16 3.0 T 7 -129.9429256 -0.859131E-07 0.282E-03 1.16 4.2 T 8 -129.9429256 -0.375452E-07 0.132E-03 1.16 8.9 T 9 -129.9429256 -0.609322E-08 0.106E-03 1.16 11.0 T 10 -129.9429256 -0.932488E-09 0.712E-04 1.16 16.4 T 11 -129.9429257 -0.116780E-07 0.277E-04 1.16 42.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2763332 Eh change -0.9322038E-04 Eh gradient norm : 0.0027059 Eh/α predicted -0.7127795E-04 ( -23.54%) displ. norm : 0.2835449 α lambda -0.9049262E-04 maximum displ.: 0.1502932 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -129.9453027 -0.129945E+03 0.702E-02 1.16 0.0 T 2 -129.9453021 0.617816E-06 0.474E-02 1.16 1.0 T 3 -129.9452920 0.100733E-04 0.583E-02 1.16 1.0 T 4 -129.9453050 -0.130056E-04 0.151E-02 1.16 1.0 T 5 -129.9453063 -0.129440E-05 0.481E-03 1.16 2.4 T 6 -129.9453064 -0.869869E-07 0.227E-03 1.16 5.1 T 7 -129.9453064 -0.356640E-07 0.188E-03 1.16 6.2 T 8 -129.9453064 -0.140018E-07 0.102E-03 1.16 11.5 T 9 -129.9453064 -0.412001E-08 0.816E-04 1.16 14.4 T 10 -129.9453064 -0.320972E-08 0.474E-04 1.16 24.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2763994 Eh change -0.6618187E-04 Eh gradient norm : 0.0031340 Eh/α predicted -0.4888617E-04 ( -26.13%) displ. norm : 0.2675825 α lambda -0.7592316E-04 maximum displ.: 0.1387544 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -129.9452535 -0.129945E+03 0.649E-02 1.16 0.0 T 2 -129.9452536 -0.108335E-06 0.394E-02 1.16 1.0 T 3 -129.9452285 0.251877E-04 0.544E-02 1.16 1.0 T 4 -129.9452555 -0.270677E-04 0.134E-02 1.16 1.0 T 5 -129.9452565 -0.941411E-06 0.407E-03 1.16 2.9 T 6 -129.9452565 -0.595243E-07 0.201E-03 1.16 5.8 T 7 -129.9452565 -0.185744E-07 0.124E-03 1.16 9.5 T 8 -129.9452566 -0.204820E-07 0.858E-04 1.16 13.6 T 9 -129.9452566 -0.496652E-08 0.718E-04 1.16 16.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2764607 Eh change -0.6134904E-04 Eh gradient norm : 0.0026126 Eh/α predicted -0.4068006E-04 ( -33.69%) displ. norm : 0.3313261 α lambda -0.1063272E-03 maximum displ.: 0.1464317 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -129.9458795 -0.129946E+03 0.815E-02 1.16 0.0 T 2 -129.9458765 0.299343E-05 0.559E-02 1.16 1.0 T 3 -129.9458615 0.150113E-04 0.565E-02 1.16 1.0 T 4 -129.9458810 -0.195327E-04 0.409E-02 1.16 1.0 T 5 -129.9458863 -0.526480E-05 0.431E-03 1.16 2.7 T 6 -129.9458863 -0.554816E-07 0.330E-03 1.16 3.5 T 7 -129.9458864 -0.674360E-07 0.166E-03 1.16 7.1 T 8 -129.9458864 -0.188757E-07 0.115E-03 1.16 10.2 T 9 -129.9458864 -0.666998E-08 0.839E-04 1.16 13.9 T 10 -129.9458864 -0.138149E-08 0.519E-04 1.16 22.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.027 sec * total energy : -128.2765307 Eh change -0.7000175E-04 Eh gradient norm : 0.0032947 Eh/α predicted -0.5900150E-04 ( -15.71%) displ. norm : 0.2582519 α lambda -0.6044865E-04 maximum displ.: 0.1212853 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -129.9428381 -0.129943E+03 0.633E-02 1.17 0.0 T 2 -129.9428367 0.135079E-05 0.455E-02 1.16 1.0 T 3 -129.9428328 0.394385E-05 0.415E-02 1.16 1.0 T 4 -129.9428398 -0.697519E-05 0.309E-02 1.16 1.0 T 5 -129.9428432 -0.347077E-05 0.345E-03 1.16 3.4 T 6 -129.9428433 -0.835893E-07 0.235E-03 1.16 5.0 T 7 -129.9428433 -0.177560E-07 0.162E-03 1.16 7.2 T 8 -129.9428433 -0.202008E-07 0.910E-04 1.16 12.9 T 9 -129.9428433 -0.292786E-08 0.687E-04 1.16 17.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2765655 Eh change -0.3474069E-04 Eh gradient norm : 0.0023387 Eh/α predicted -0.3224056E-04 ( -7.20%) displ. norm : 0.1287805 α lambda -0.4428557E-04 maximum displ.: 0.0520931 α in ANC's #14, #5, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -129.9438913 -0.129944E+03 0.433E-02 1.17 0.0 T 2 -129.9438870 0.433144E-05 0.556E-02 1.17 1.0 T 3 -129.9438957 -0.867422E-05 0.148E-02 1.17 1.0 T 4 -129.9438946 0.106178E-05 0.199E-02 1.17 1.0 T 5 -129.9438961 -0.144679E-05 0.256E-03 1.17 4.6 T 6 -129.9438961 -0.315228E-07 0.174E-03 1.17 6.7 T 7 -129.9438961 -0.403492E-08 0.106E-03 1.17 11.1 T 8 -129.9438961 -0.689508E-08 0.522E-04 1.17 22.4 T 9 -129.9438961 -0.100860E-08 0.326E-04 1.17 36.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2765929 Eh change -0.2743841E-04 Eh gradient norm : 0.0023286 Eh/α predicted -0.2251477E-04 ( -17.94%) displ. norm : 0.1263349 α lambda 0.1383773E-04 maximum displ.: 0.0510861 α in ANC's #14, #5, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -129.9447288 -0.129945E+03 0.425E-02 1.17 0.0 T 2 -129.9447247 0.409080E-05 0.546E-02 1.17 1.0 T 3 -129.9447330 -0.826358E-05 0.143E-02 1.17 1.0 T 4 -129.9447320 0.992722E-06 0.191E-02 1.17 1.0 T 5 -129.9447333 -0.134783E-05 0.252E-03 1.17 4.7 T 6 -129.9447334 -0.287102E-07 0.172E-03 1.17 6.8 T 7 -129.9447334 -0.418299E-08 0.105E-03 1.17 11.2 T 8 -129.9447334 -0.649820E-08 0.520E-04 1.17 22.5 T 9 -129.9447334 -0.103398E-08 0.324E-04 1.17 36.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2765857 Eh change 0.7183921E-05 Eh gradient norm : 0.0040052 Eh/α predicted 0.7024282E-05 ( -2.22%) displ. norm : 0.0648782 α lambda -0.4579532E-04 maximum displ.: 0.0214193 α in ANC's #19, #20, #11, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -129.9432188 -0.129943E+03 0.227E-02 1.17 0.0 T 2 -129.9432189 -0.112909E-06 0.238E-02 1.17 1.0 T 3 -129.9432202 -0.130208E-05 0.847E-03 1.17 1.4 T 4 -129.9432200 0.253373E-06 0.732E-03 1.17 1.6 T 5 -129.9432203 -0.340921E-06 0.206E-03 1.17 5.7 T 6 -129.9432204 -0.313175E-07 0.978E-04 1.17 12.0 T 7 -129.9432204 -0.130669E-08 0.566E-04 1.17 20.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2766153 Eh change -0.2960400E-04 Eh gradient norm : 0.0016818 Eh/α predicted -0.2299478E-04 ( -22.33%) displ. norm : 0.0785375 α lambda -0.2178220E-04 maximum displ.: 0.0351198 α in ANC's #3, #5, #19, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -129.9426555 -0.129943E+03 0.224E-02 1.17 0.0 T 2 -129.9426563 -0.792674E-06 0.187E-02 1.16 1.0 T 3 -129.9426571 -0.827095E-06 0.105E-02 1.16 1.1 T 4 -129.9426570 0.109952E-06 0.843E-03 1.16 1.4 T 5 -129.9426573 -0.297515E-06 0.151E-03 1.16 7.7 T 6 -129.9426573 -0.194588E-07 0.102E-03 1.16 11.5 T 7 -129.9426573 -0.398418E-08 0.618E-04 1.16 18.9 T 8 -129.9426573 -0.132673E-08 0.364E-04 1.16 32.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2766356 Eh change -0.2022710E-04 Eh gradient norm : 0.0019037 Eh/α predicted -0.1092176E-04 ( -46.00%) displ. norm : 0.1383505 α lambda -0.1834340E-04 maximum displ.: 0.0657717 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -129.9425002 -0.129943E+03 0.309E-02 1.17 0.0 T 2 -129.9425007 -0.529300E-06 0.212E-02 1.16 1.0 T 3 -129.9425007 0.826386E-07 0.187E-02 1.16 1.0 T 4 -129.9425015 -0.834829E-06 0.101E-02 1.16 1.2 T 5 -129.9425020 -0.464739E-06 0.297E-03 1.16 3.9 T 6 -129.9425020 -0.310161E-07 0.161E-03 1.16 7.3 T 7 -129.9425020 -0.438661E-09 0.993E-04 1.16 11.8 T 8 -129.9425020 -0.639449E-08 0.663E-04 1.16 17.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2766579 Eh change -0.2238986E-04 Eh gradient norm : 0.0018047 Eh/α predicted -0.9254439E-05 ( -58.67%) displ. norm : 0.3322326 α lambda -0.3904601E-04 maximum displ.: 0.1622547 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -129.9423355 -0.129942E+03 0.733E-02 1.17 0.0 T 2 -129.9423385 -0.303927E-05 0.475E-02 1.16 1.0 T 3 -129.9423383 0.243897E-06 0.368E-02 1.16 1.0 T 4 -129.9423406 -0.233101E-05 0.106E-02 1.16 1.1 T 5 -129.9423427 -0.210203E-05 0.755E-03 1.16 1.5 T 6 -129.9423432 -0.469864E-06 0.317E-03 1.16 3.7 T 7 -129.9423432 0.604794E-08 0.176E-03 1.16 6.6 T 8 -129.9423432 -0.536210E-07 0.109E-03 1.16 10.8 T 9 -129.9423432 -0.656166E-08 0.809E-04 1.16 14.5 T 10 -129.9423432 -0.333571E-08 0.679E-04 1.16 17.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2767002 Eh change -0.4221930E-04 Eh gradient norm : 0.0021765 Eh/α predicted -0.2048168E-04 ( -51.49%) displ. norm : 0.2580535 α lambda -0.3576230E-04 maximum displ.: 0.1296026 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -129.9419738 -0.129942E+03 0.587E-02 1.16 0.0 T 2 -129.9419749 -0.109713E-05 0.391E-02 1.16 1.0 T 3 -129.9419749 0.696446E-08 0.312E-02 1.16 1.0 T 4 -129.9419760 -0.109447E-05 0.156E-02 1.16 1.0 T 5 -129.9419777 -0.166493E-05 0.411E-03 1.16 2.8 T 6 -129.9419777 -0.473370E-07 0.273E-03 1.16 4.3 T 7 -129.9419777 -0.746314E-08 0.153E-03 1.16 7.7 T 8 -129.9419778 -0.180629E-07 0.906E-04 1.16 12.9 T 9 -129.9419778 0.334495E-09 0.748E-04 1.16 15.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2767298 Eh change -0.2960066E-04 Eh gradient norm : 0.0019433 Eh/α predicted -0.1907296E-04 ( -35.57%) displ. norm : 0.5273648 α lambda -0.4990398E-04 maximum displ.: 0.2621666 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -129.9415065 -0.129942E+03 0.121E-01 1.16 0.0 T 2 -129.9415089 -0.239140E-05 0.871E-02 1.16 1.0 T 3 -129.9415128 -0.393850E-05 0.671E-02 1.16 1.0 T 4 -129.9415160 -0.322978E-05 0.379E-02 1.16 1.0 T 5 -129.9415227 -0.670906E-05 0.648E-03 1.16 1.8 T 6 -129.9415229 -0.144495E-06 0.513E-03 1.16 2.3 T 7 -129.9415229 -0.398250E-07 0.295E-03 1.16 4.0 T 8 -129.9415230 -0.611274E-07 0.179E-03 1.16 6.5 T 9 -129.9415230 -0.373404E-09 0.153E-03 1.16 7.7 T 10 -129.9415230 -0.162350E-07 0.866E-04 1.16 13.5 T 11 -129.9415230 -0.989144E-08 0.202E-04 1.16 57.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2767854 Eh change -0.5565659E-04 Eh gradient norm : 0.0019694 Eh/α predicted -0.2803948E-04 ( -49.62%) displ. norm : 0.4239319 α lambda -0.4550067E-04 maximum displ.: 0.2019485 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -129.9423457 -0.129942E+03 0.951E-02 1.16 0.0 T 2 -129.9423453 0.351341E-06 0.731E-02 1.16 1.0 T 3 -129.9423499 -0.457032E-05 0.546E-02 1.16 1.0 T 4 -129.9423526 -0.265321E-05 0.302E-02 1.16 1.0 T 5 -129.9423566 -0.403985E-05 0.455E-03 1.16 2.6 T 6 -129.9423567 -0.688563E-07 0.351E-03 1.16 3.3 T 7 -129.9423567 -0.484375E-07 0.235E-03 1.16 5.0 T 8 -129.9423568 -0.387107E-07 0.147E-03 1.16 8.0 T 9 -129.9423568 -0.433548E-08 0.118E-03 1.16 10.0 T 10 -129.9423568 -0.690531E-08 0.750E-04 1.16 15.6 T 11 -129.9423568 -0.372165E-08 0.294E-04 1.16 39.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -128.2768381 Eh change -0.5271248E-04 Eh gradient norm : 0.0025267 Eh/α predicted -0.2456886E-04 ( -53.39%) displ. norm : 0.3431242 α lambda -0.5717120E-04 maximum displ.: 0.1638816 α in ANC's #5, #3, #2, ... * RMSD in coord.: 0.4843678 α energy gain -0.1040261E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9012245167802541E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010045 0.010066 0.010136 0.010287 0.010480 0.010535 0.010660 0.010751 0.010940 0.011321 0.011411 Highest eigenvalues 2.161594 2.180056 2.193072 2.259888 2.317339 2.366544 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -129.9420640 -0.129942E+03 0.774E-02 1.16 0.0 T 2 -129.9420637 0.297478E-06 0.580E-02 1.16 1.0 T 3 -129.9420651 -0.142640E-05 0.474E-02 1.16 1.0 T 4 -129.9420683 -0.313873E-05 0.221E-02 1.16 1.0 T 5 -129.9420706 -0.227841E-05 0.371E-03 1.16 3.2 T 6 -129.9420706 -0.429550E-07 0.304E-03 1.16 3.8 T 7 -129.9420706 -0.293599E-07 0.169E-03 1.16 6.9 T 8 -129.9420707 -0.196127E-07 0.112E-03 1.16 10.5 T 9 -129.9420707 -0.295114E-08 0.900E-04 1.16 13.0 T 10 -129.9420707 -0.267869E-08 0.615E-04 1.16 19.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2768858 Eh change -0.4768221E-04 Eh gradient norm : 0.0026991 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0334568 α lambda -0.1477998E-04 maximum displ.: 0.0128658 α in ANC's #14, #3, #10, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -129.9425669 -0.129943E+03 0.122E-02 1.16 0.0 T 2 -129.9425670 -0.733124E-07 0.127E-02 1.16 1.0 T 3 -129.9425673 -0.339890E-06 0.530E-03 1.16 2.2 T 4 -129.9425673 0.231604E-07 0.354E-03 1.16 3.3 T 5 -129.9425673 -0.610346E-07 0.940E-04 1.16 12.5 T 6 -129.9425673 -0.471871E-08 0.410E-04 1.16 28.6 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.027 sec * total energy : -128.2769064 Eh change -0.2054457E-04 Eh gradient norm : 0.0013373 Eh/α predicted -0.1214743E-04 ( -40.87%) displ. norm : 0.2031671 α lambda -0.6748905E-04 maximum displ.: 0.0838950 α in ANC's #14, #3, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -129.9434452 -0.129943E+03 0.681E-02 1.16 0.0 T 2 -129.9434452 -0.722714E-07 0.684E-02 1.16 1.0 T 3 -129.9434533 -0.805972E-05 0.291E-02 1.16 1.0 T 4 -129.9434526 0.731808E-06 0.219E-02 1.16 1.0 T 5 -129.9434543 -0.171677E-05 0.473E-03 1.16 2.5 T 6 -129.9434544 -0.102898E-06 0.262E-03 1.16 4.5 T 7 -129.9434544 -0.313500E-07 0.143E-03 1.16 8.2 T 8 -129.9434544 -0.861340E-08 0.937E-04 1.16 12.5 T 9 -129.9434544 -0.345094E-08 0.546E-04 1.16 21.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2769565 Eh change -0.5018429E-04 Eh gradient norm : 0.0043627 Eh/α predicted -0.3436507E-04 ( -31.52%) displ. norm : 0.0912537 α lambda -0.3915600E-04 maximum displ.: 0.0398855 α in ANC's #14, #3, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -129.9429975 -0.129943E+03 0.309E-02 1.16 0.0 T 2 -129.9429967 0.796373E-06 0.330E-02 1.16 1.0 T 3 -129.9429997 -0.300823E-05 0.126E-02 1.16 1.0 T 4 -129.9429992 0.487795E-06 0.114E-02 1.16 1.0 T 5 -129.9429999 -0.711516E-06 0.281E-03 1.16 4.2 T 6 -129.9430000 -0.546574E-07 0.106E-03 1.16 11.0 T 7 -129.9430000 -0.193677E-08 0.678E-04 1.16 17.3 T 8 -129.9430000 -0.225845E-08 0.413E-04 1.16 28.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2769692 Eh change -0.1269699E-04 Eh gradient norm : 0.0037697 Eh/α predicted -0.1974327E-04 ( 55.50%) displ. norm : 0.0685256 α lambda -0.4114072E-04 maximum displ.: 0.0310636 α in ANC's #3, #14, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -129.9423147 -0.129942E+03 0.183E-02 1.16 0.0 T 2 -129.9423149 -0.280618E-06 0.154E-02 1.16 1.0 T 3 -129.9423154 -0.450567E-06 0.113E-02 1.16 1.0 T 4 -129.9423155 -0.135888E-06 0.769E-03 1.16 1.5 T 5 -129.9423157 -0.186218E-06 0.185E-03 1.16 6.3 T 6 -129.9423157 -0.195854E-07 0.122E-03 1.16 9.6 T 7 -129.9423157 -0.358401E-08 0.469E-04 1.16 25.0 T 8 -129.9423157 -0.170598E-08 0.304E-04 1.16 38.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2769989 Eh change -0.2962091E-04 Eh gradient norm : 0.0017077 Eh/α predicted -0.2066761E-04 ( -30.23%) displ. norm : 0.1550379 α lambda -0.2957696E-04 maximum displ.: 0.0739579 α in ANC's #3, #14, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -129.9416493 -0.129942E+03 0.368E-02 1.16 0.0 T 2 -129.9416503 -0.932594E-06 0.302E-02 1.16 1.0 T 3 -129.9416516 -0.135016E-05 0.241E-02 1.16 1.0 T 4 -129.9416526 -0.951096E-06 0.986E-03 1.16 1.2 T 5 -129.9416532 -0.639665E-06 0.330E-03 1.16 3.5 T 6 -129.9416532 -0.398600E-07 0.220E-03 1.16 5.3 T 7 -129.9416533 -0.172342E-07 0.965E-04 1.16 12.1 T 8 -129.9416533 -0.457328E-08 0.589E-04 1.16 19.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2770218 Eh change -0.2291955E-04 Eh gradient norm : 0.0024796 Eh/α predicted -0.1494988E-04 ( -34.77%) displ. norm : 0.0520611 α lambda -0.1358649E-04 maximum displ.: 0.0266454 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -129.9418664 -0.129942E+03 0.122E-02 1.16 0.0 T 2 -129.9418665 -0.438805E-07 0.107E-02 1.16 1.1 T 3 -129.9418667 -0.202611E-06 0.723E-03 1.16 1.6 T 4 -129.9418668 -0.546212E-07 0.245E-03 1.16 4.8 T 5 -129.9418668 -0.654709E-07 0.762E-04 1.16 15.4 T 6 -129.9418668 -0.200146E-08 0.462E-04 1.16 25.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -128.2770338 Eh change -0.1201710E-04 Eh gradient norm : 0.0020217 Eh/α predicted -0.6812384E-05 ( -43.31%) displ. norm : 0.1703476 α lambda -0.4249545E-04 maximum displ.: 0.0860127 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -129.9427479 -0.129943E+03 0.409E-02 1.16 0.0 T 2 -129.9427475 0.343299E-06 0.385E-02 1.16 1.0 T 3 -129.9427505 -0.295361E-05 0.219E-02 1.16 1.0 T 4 -129.9427506 -0.155838E-06 0.110E-02 1.16 1.1 T 5 -129.9427514 -0.783614E-06 0.336E-03 1.16 3.5 T 6 -129.9427515 -0.549375E-07 0.188E-03 1.16 6.2 T 7 -129.9427515 -0.516988E-08 0.157E-03 1.16 7.4 T 8 -129.9427515 -0.116644E-07 0.738E-04 1.16 15.9 T 9 -129.9427515 -0.211702E-08 0.542E-04 1.16 21.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2770625 Eh change -0.2866031E-04 Eh gradient norm : 0.0012762 Eh/α predicted -0.2187653E-04 ( -23.67%) displ. norm : 0.2402189 α lambda -0.2056631E-04 maximum displ.: 0.1199478 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -129.9425466 -0.129943E+03 0.521E-02 1.16 0.0 T 2 -129.9425478 -0.118476E-05 0.402E-02 1.16 1.0 T 3 -129.9425486 -0.869562E-06 0.340E-02 1.16 1.0 T 4 -129.9425503 -0.171799E-05 0.101E-02 1.16 1.2 T 5 -129.9425515 -0.113569E-05 0.394E-03 1.16 3.0 T 6 -129.9425515 -0.416547E-07 0.229E-03 1.16 5.1 T 7 -129.9425515 -0.112778E-07 0.201E-03 1.16 5.8 T 8 -129.9425515 -0.174023E-07 0.100E-03 1.16 11.7 T 9 -129.9425516 -0.390563E-08 0.749E-04 1.16 15.6 T 10 -129.9425516 -0.224776E-08 0.481E-04 1.16 24.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2770839 Eh change -0.2144791E-04 Eh gradient norm : 0.0018802 Eh/α predicted -0.1054782E-04 ( -50.82%) displ. norm : 0.1918686 α lambda -0.2074593E-04 maximum displ.: 0.0943287 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -129.9424572 -0.129942E+03 0.400E-02 1.16 0.0 T 2 -129.9424578 -0.648691E-06 0.288E-02 1.16 1.0 T 3 -129.9424579 -0.610214E-07 0.256E-02 1.16 1.0 T 4 -129.9424588 -0.873965E-06 0.837E-03 1.16 1.4 T 5 -129.9424593 -0.504326E-06 0.270E-03 1.16 4.3 T 6 -129.9424593 -0.186536E-07 0.183E-03 1.16 6.4 T 7 -129.9424593 -0.136841E-07 0.122E-03 1.16 9.6 T 8 -129.9424593 -0.667080E-08 0.867E-04 1.16 13.5 T 9 -129.9424593 -0.210454E-08 0.707E-04 1.16 16.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2771113 Eh change -0.2742784E-04 Eh gradient norm : 0.0015319 Eh/α predicted -0.1054589E-04 ( -61.55%) displ. norm : 0.3224226 α lambda -0.4280351E-04 maximum displ.: 0.1625905 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -129.9416244 -0.129942E+03 0.689E-02 1.16 0.0 T 2 -129.9416260 -0.164238E-05 0.499E-02 1.16 1.0 T 3 -129.9416272 -0.113528E-05 0.403E-02 1.16 1.0 T 4 -129.9416285 -0.131327E-05 0.170E-02 1.16 1.0 T 5 -129.9416297 -0.120754E-05 0.506E-03 1.16 2.3 T 6 -129.9416297 -0.631569E-07 0.386E-03 1.16 3.0 T 7 -129.9416298 -0.450820E-07 0.213E-03 1.16 5.5 T 8 -129.9416298 -0.315962E-07 0.153E-03 1.16 7.7 T 9 -129.9416298 -0.676695E-08 0.114E-03 1.16 10.3 T 10 -129.9416298 -0.577501E-08 0.763E-04 1.16 15.3 T 11 -129.9416298 -0.500287E-08 0.339E-04 1.16 34.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2771621 Eh change -0.5073738E-04 Eh gradient norm : 0.0013984 Eh/α predicted -0.2239321E-04 ( -55.86%) displ. norm : 0.3793836 α lambda -0.4074532E-04 maximum displ.: 0.1953762 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -129.9405784 -0.129941E+03 0.825E-02 1.16 0.0 T 2 -129.9405797 -0.128987E-05 0.632E-02 1.16 1.0 T 3 -129.9405832 -0.356216E-05 0.431E-02 1.16 1.0 T 4 -129.9405838 -0.575620E-06 0.227E-02 1.16 1.0 T 5 -129.9405859 -0.207131E-05 0.578E-03 1.16 2.0 T 6 -129.9405860 -0.961492E-07 0.421E-03 1.16 2.8 T 7 -129.9405860 -0.314188E-07 0.243E-03 1.16 4.8 T 8 -129.9405861 -0.417637E-07 0.172E-03 1.16 6.8 T 9 -129.9405861 -0.784738E-08 0.124E-03 1.16 9.5 T 10 -129.9405861 -0.801560E-08 0.765E-04 1.16 15.3 T 11 -129.9405861 -0.550835E-08 0.404E-04 1.16 28.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2772060 Eh change -0.4390728E-04 Eh gradient norm : 0.0019227 Eh/α predicted -0.2167753E-04 ( -50.63%) displ. norm : 0.3184569 α lambda -0.3089887E-04 maximum displ.: 0.1680435 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -129.9404109 -0.129940E+03 0.713E-02 1.16 0.0 T 2 -129.9404115 -0.550818E-06 0.551E-02 1.16 1.0 T 3 -129.9404142 -0.272422E-05 0.371E-02 1.16 1.0 T 4 -129.9404141 0.100688E-06 0.245E-02 1.16 1.0 T 5 -129.9404163 -0.220382E-05 0.519E-03 1.16 2.3 T 6 -129.9404164 -0.803730E-07 0.366E-03 1.16 3.2 T 7 -129.9404164 -0.226835E-07 0.205E-03 1.16 5.7 T 8 -129.9404164 -0.314116E-07 0.136E-03 1.16 8.6 T 9 -129.9404164 -0.411907E-08 0.102E-03 1.16 11.5 T 10 -129.9404164 -0.664028E-08 0.542E-04 1.16 21.6 T 11 -129.9404164 -0.284072E-08 0.338E-04 1.16 34.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2772440 Eh change -0.3804100E-04 Eh gradient norm : 0.0017666 Eh/α predicted -0.1614785E-04 ( -57.55%) displ. norm : 0.4702300 α lambda -0.4667869E-04 maximum displ.: 0.2520320 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -129.9396058 -0.129940E+03 0.102E-01 1.16 0.0 T 2 -129.9396068 -0.104063E-05 0.756E-02 1.16 1.0 T 3 -129.9396101 -0.325472E-05 0.571E-02 1.16 1.0 T 4 -129.9396107 -0.658778E-06 0.387E-02 1.16 1.0 T 5 -129.9396165 -0.576495E-05 0.724E-03 1.16 1.6 T 6 -129.9396167 -0.170034E-06 0.524E-03 1.16 2.2 T 7 -129.9396167 -0.454265E-07 0.289E-03 1.16 4.1 T 8 -129.9396168 -0.641754E-07 0.185E-03 1.16 6.3 T 9 -129.9396168 -0.643774E-08 0.149E-03 1.16 7.9 T 10 -129.9396168 -0.151895E-07 0.696E-04 1.16 16.8 T 11 -129.9396168 -0.536889E-08 0.375E-04 1.16 31.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2773023 Eh change -0.5823655E-04 Eh gradient norm : 0.0024942 Eh/α predicted -0.2563439E-04 ( -55.98%) displ. norm : 0.3950967 α lambda -0.6334534E-04 maximum displ.: 0.2158295 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -129.9397218 -0.129940E+03 0.865E-02 1.16 0.0 T 2 -129.9397215 0.306476E-06 0.634E-02 1.16 1.0 T 3 -129.9397231 -0.159700E-05 0.491E-02 1.16 1.0 T 4 -129.9397241 -0.959704E-06 0.349E-02 1.16 1.0 T 5 -129.9397287 -0.465849E-05 0.591E-03 1.16 2.0 T 6 -129.9397288 -0.959815E-07 0.455E-03 1.16 2.6 T 7 -129.9397289 -0.377218E-07 0.231E-03 1.16 5.1 T 8 -129.9397289 -0.423013E-07 0.144E-03 1.16 8.1 T 9 -129.9397289 -0.807461E-10 0.124E-03 1.16 9.5 T 10 -129.9397289 -0.153205E-07 0.431E-04 1.16 27.1 T 11 -129.9397289 -0.399686E-08 0.129E-04 1.16 90.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -128.2773570 Eh change -0.5474302E-04 Eh gradient norm : 0.0016702 Eh/α predicted -0.3662152E-04 ( -33.10%) displ. norm : 0.8584249 α lambda -0.9553725E-04 maximum displ.: 0.4717656 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -129.9374787 -0.129937E+03 0.183E-01 1.17 0.0 T 2 -129.9374785 0.178712E-06 0.128E-01 1.16 1.0 T 3 -129.9374677 0.108396E-04 0.118E-01 1.17 1.0 T 4 -129.9374934 -0.257216E-04 0.711E-02 1.17 1.0 T 5 -129.9375120 -0.185959E-04 0.128E-02 1.16 1.0 T 6 -129.9375126 -0.568555E-06 0.979E-03 1.16 1.2 T 7 -129.9375127 -0.168278E-06 0.476E-03 1.16 2.5 T 8 -129.9375129 -0.202042E-06 0.326E-03 1.16 3.6 T 9 -129.9375130 -0.323960E-07 0.248E-03 1.16 4.7 T 10 -129.9375130 -0.409188E-07 0.985E-04 1.16 11.9 T 11 -129.9375130 -0.148841E-07 0.657E-04 1.16 17.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2774664 Eh change -0.1094423E-03 Eh gradient norm : 0.0047640 Eh/α predicted -0.6341694E-04 ( -42.05%) displ. norm : 0.4264649 α lambda -0.1016947E-03 maximum displ.: 0.2414603 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -129.9396266 -0.129940E+03 0.916E-02 1.17 0.0 T 2 -129.9396239 0.277718E-05 0.670E-02 1.17 1.0 T 3 -129.9396217 0.217604E-05 0.619E-02 1.17 1.0 T 4 -129.9396308 -0.914391E-05 0.368E-02 1.17 1.0 T 5 -129.9396352 -0.441526E-05 0.683E-03 1.17 1.7 T 6 -129.9396354 -0.175304E-06 0.449E-03 1.17 2.6 T 7 -129.9396354 -0.265671E-07 0.293E-03 1.17 4.0 T 8 -129.9396355 -0.540521E-07 0.182E-03 1.17 6.4 T 9 -129.9396355 -0.117467E-07 0.128E-03 1.17 9.1 T 10 -129.9396355 -0.127363E-07 0.448E-04 1.17 26.1 T 11 -129.9396355 -0.464217E-08 0.250E-04 1.17 46.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2775471 Eh change -0.8062728E-04 Eh gradient norm : 0.0039730 Eh/α predicted -0.6009776E-04 ( -25.46%) displ. norm : 0.5553454 α lambda -0.1135163E-03 maximum displ.: 0.3128781 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -129.9387479 -0.129939E+03 0.118E-01 1.17 0.0 T 2 -129.9387442 0.375744E-05 0.877E-02 1.17 1.0 T 3 -129.9387427 0.143117E-05 0.798E-02 1.18 1.0 T 4 -129.9387562 -0.134248E-04 0.458E-02 1.18 1.0 T 5 -129.9387633 -0.711629E-05 0.861E-03 1.18 1.4 T 6 -129.9387636 -0.349485E-06 0.551E-03 1.18 2.1 T 7 -129.9387637 -0.327714E-07 0.358E-03 1.18 3.3 T 8 -129.9387637 -0.878137E-07 0.211E-03 1.18 5.5 T 9 -129.9387638 -0.145656E-07 0.147E-03 1.18 7.9 T 10 -129.9387638 -0.134203E-07 0.518E-04 1.18 22.6 T 11 -129.9387638 -0.652861E-08 0.284E-04 1.18 41.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2776333 Eh change -0.8623068E-04 Eh gradient norm : 0.0037955 Eh/α predicted -0.7426797E-04 ( -13.87%) displ. norm : 0.3453122 α lambda -0.1030862E-03 maximum displ.: 0.1905362 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -129.9421374 -0.129942E+03 0.784E-02 1.18 0.0 T 2 -129.9421326 0.484117E-05 0.714E-02 1.18 1.0 T 3 -129.9421438 -0.112276E-04 0.435E-02 1.18 1.0 T 4 -129.9421441 -0.270697E-06 0.378E-02 1.18 1.0 T 5 -129.9421483 -0.418316E-05 0.600E-03 1.18 1.9 T 6 -129.9421485 -0.273431E-06 0.381E-03 1.18 3.1 T 7 -129.9421486 -0.315056E-07 0.296E-03 1.18 3.9 T 8 -129.9421486 -0.529473E-07 0.158E-03 1.18 7.4 T 9 -129.9421486 -0.136044E-07 0.124E-03 1.18 9.5 T 10 -129.9421486 -0.895417E-08 0.884E-04 1.19 13.2 T 11 -129.9421486 -0.784223E-08 0.409E-04 1.19 28.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2776969 Eh change -0.6361167E-04 Eh gradient norm : 0.0026068 Eh/α predicted -0.5769194E-04 ( -9.31%) displ. norm : 0.3457593 α lambda 0.2236501E-04 maximum displ.: 0.1907847 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -129.9446813 -0.129945E+03 0.783E-02 1.19 0.0 T 2 -129.9446764 0.481137E-05 0.712E-02 1.19 1.0 T 3 -129.9446878 -0.113530E-04 0.436E-02 1.19 1.0 T 4 -129.9446881 -0.333595E-06 0.377E-02 1.19 1.0 T 5 -129.9446923 -0.413110E-05 0.609E-03 1.19 1.9 T 6 -129.9446926 -0.287996E-06 0.370E-03 1.19 3.2 T 7 -129.9446926 -0.262349E-07 0.290E-03 1.19 4.0 T 8 -129.9446926 -0.496435E-07 0.150E-03 1.19 7.8 T 9 -129.9446926 -0.116569E-07 0.119E-03 1.19 9.8 T 10 -129.9446926 -0.731558E-08 0.894E-04 1.19 13.1 T 11 -129.9446927 -0.790516E-08 0.407E-04 1.19 28.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2776902 Eh change 0.6678015E-05 Eh gradient norm : 0.0052046 Eh/α predicted 0.1251936E-04 ( 87.47%) displ. norm : 0.3340780 α lambda -0.1135868E-03 maximum displ.: 0.1804940 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -129.9378099 -0.129938E+03 0.754E-02 1.20 0.0 T 2 -129.9378111 -0.123260E-05 0.570E-02 1.19 1.0 T 3 -129.9378122 -0.103740E-05 0.484E-02 1.19 1.0 T 4 -129.9378141 -0.188532E-05 0.230E-02 1.19 1.0 T 5 -129.9378165 -0.240299E-05 0.644E-03 1.19 1.8 T 6 -129.9378166 -0.119023E-06 0.529E-03 1.19 2.2 T 7 -129.9378167 -0.101767E-06 0.325E-03 1.19 3.6 T 8 -129.9378168 -0.794212E-07 0.226E-03 1.19 5.2 T 9 -129.9378168 -0.219163E-07 0.181E-03 1.19 6.5 T 10 -129.9378168 -0.296721E-07 0.852E-04 1.19 13.7 T 11 -129.9378168 -0.746002E-08 0.417E-04 1.19 28.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2777425 Eh change -0.5226007E-04 Eh gradient norm : 0.0032337 Eh/α predicted -0.6313385E-04 ( 20.81%) displ. norm : 0.0706495 α lambda -0.3730280E-04 maximum displ.: 0.0287306 α in ANC's #4, #5, #19, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -129.9390050 -0.129939E+03 0.241E-02 1.19 0.0 T 2 -129.9390053 -0.384714E-06 0.181E-02 1.19 1.0 T 3 -129.9390058 -0.437067E-06 0.130E-02 1.19 1.0 T 4 -129.9390060 -0.245660E-06 0.481E-03 1.19 2.4 T 5 -129.9390062 -0.206412E-06 0.234E-03 1.19 5.0 T 6 -129.9390062 -0.189029E-07 0.127E-03 1.19 9.2 T 7 -129.9390063 -0.652611E-08 0.907E-04 1.19 12.9 T 8 -129.9390063 -0.357070E-08 0.575E-04 1.19 20.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2777686 Eh change -0.2613302E-04 Eh gradient norm : 0.0024073 Eh/α predicted -0.1874522E-04 ( -28.27%) displ. norm : 0.1680185 α lambda -0.5159061E-04 maximum displ.: 0.0943569 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -129.9407078 -0.129941E+03 0.395E-02 1.19 0.0 T 2 -129.9407080 -0.187982E-06 0.330E-02 1.19 1.0 T 3 -129.9407088 -0.841808E-06 0.245E-02 1.19 1.0 T 4 -129.9407092 -0.423993E-06 0.120E-02 1.19 1.0 T 5 -129.9407097 -0.474782E-06 0.331E-03 1.19 3.5 T 6 -129.9407098 -0.525881E-07 0.192E-03 1.19 6.1 T 7 -129.9407098 -0.116113E-07 0.120E-03 1.19 9.7 T 8 -129.9407098 -0.815450E-08 0.753E-04 1.19 15.6 T 9 -129.9407098 -0.232819E-08 0.541E-04 1.19 21.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778050 Eh change -0.3634671E-04 Eh gradient norm : 0.0017673 Eh/α predicted -0.2652668E-04 ( -27.02%) displ. norm : 0.5476193 α lambda -0.3953037E-04 maximum displ.: 0.3167635 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -129.9394826 -0.129939E+03 0.108E-01 1.19 0.0 T 2 -129.9394820 0.642549E-06 0.818E-02 1.19 1.0 T 3 -129.9394801 0.189899E-05 0.783E-02 1.19 1.0 T 4 -129.9394908 -0.106813E-04 0.317E-02 1.19 1.0 T 5 -129.9394944 -0.363617E-05 0.816E-03 1.19 1.4 T 6 -129.9394947 -0.273954E-06 0.538E-03 1.19 2.2 T 7 -129.9394947 -0.647768E-07 0.270E-03 1.19 4.3 T 8 -129.9394948 -0.570777E-07 0.176E-03 1.19 6.6 T 9 -129.9394948 -0.795711E-08 0.132E-03 1.19 8.9 T 10 -129.9394948 -0.984269E-08 0.707E-04 1.19 16.6 T 11 -129.9394948 -0.421767E-08 0.470E-04 1.19 24.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778396 Eh change -0.3461148E-04 Eh gradient norm : 0.0031749 Eh/α predicted -0.2240150E-04 ( -35.28%) displ. norm : 0.2467986 α lambda -0.2744548E-04 maximum displ.: 0.1493395 α in ANC's #4, #3, #1, ... * RMSD in coord.: 0.7413967 α energy gain -0.1001452E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8907604006920943E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010063 0.010090 0.010131 0.010295 0.010479 0.010585 0.010669 0.010760 0.010940 0.011354 0.011410 Highest eigenvalues 2.175975 2.177478 2.196857 2.241934 2.315167 2.329306 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -129.9396598 -0.129940E+03 0.480E-02 1.19 0.0 T 2 -129.9396596 0.141245E-06 0.366E-02 1.19 1.0 T 3 -129.9396601 -0.488784E-06 0.304E-02 1.19 1.0 T 4 -129.9396612 -0.107228E-05 0.180E-02 1.19 1.0 T 5 -129.9396622 -0.101266E-05 0.339E-03 1.19 3.5 T 6 -129.9396622 -0.279309E-07 0.272E-03 1.19 4.3 T 7 -129.9396622 -0.192315E-07 0.115E-03 1.19 10.2 T 8 -129.9396623 -0.108482E-07 0.838E-04 1.19 14.0 T 9 -129.9396623 -0.203644E-08 0.616E-04 1.19 19.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778593 Eh change -0.1971197E-04 Eh gradient norm : 0.0014134 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0316047 α lambda -0.1059208E-04 maximum displ.: 0.0143180 α in ANC's #1, #19, #26, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -129.9408534 -0.129941E+03 0.117E-02 1.19 0.0 T 2 -129.9408535 -0.379249E-07 0.936E-03 1.19 1.3 T 3 -129.9408536 -0.160437E-06 0.621E-03 1.19 1.9 T 4 -129.9408536 -0.414519E-08 0.474E-03 1.19 2.5 T 5 -129.9408537 -0.700925E-07 0.115E-03 1.19 10.1 T 6 -129.9408537 -0.629203E-08 0.709E-04 1.19 16.5 T 7 -129.9408537 -0.177701E-08 0.475E-04 1.19 24.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778700 Eh change -0.1075131E-04 Eh gradient norm : 0.0007826 Eh/α predicted -0.5304084E-05 ( -50.67%) displ. norm : 0.0861552 α lambda -0.1856150E-04 maximum displ.: 0.0401420 α in ANC's #1, #26, #8, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -129.9422423 -0.129942E+03 0.254E-02 1.19 0.0 T 2 -129.9422419 0.422767E-06 0.185E-02 1.19 1.0 T 3 -129.9422412 0.628998E-06 0.182E-02 1.19 1.0 T 4 -129.9422431 -0.187418E-05 0.110E-02 1.19 1.1 T 5 -129.9422435 -0.423977E-06 0.247E-03 1.19 4.7 T 6 -129.9422436 -0.407653E-07 0.121E-03 1.19 9.7 T 7 -129.9422436 -0.350497E-09 0.944E-04 1.19 12.4 T 8 -129.9422436 -0.592601E-08 0.663E-04 1.19 17.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778698 Eh change 0.2717486E-06 Eh gradient norm : 0.0024587 Eh/α predicted -0.9311962E-05 (*******%) displ. norm : 0.0292856 α lambda -0.2272318E-04 maximum displ.: 0.0144549 α in ANC's #1, #7, #39, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -129.9416181 -0.129942E+03 0.129E-02 1.19 0.0 T 2 -129.9416176 0.475109E-06 0.147E-02 1.19 1.0 T 3 -129.9416184 -0.811634E-06 0.662E-03 1.19 1.8 T 4 -129.9416185 -0.840322E-07 0.483E-03 1.19 2.4 T 5 -129.9416186 -0.460433E-07 0.959E-04 1.19 12.2 T 6 -129.9416186 -0.581198E-08 0.492E-04 1.19 23.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778851 Eh change -0.1533768E-04 Eh gradient norm : 0.0013759 Eh/α predicted -0.1137525E-04 ( -25.83%) displ. norm : 0.0444173 α lambda -0.1003510E-04 maximum displ.: 0.0255301 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -129.9404056 -0.129940E+03 0.146E-02 1.19 0.0 T 2 -129.9404050 0.533405E-06 0.155E-02 1.19 1.0 T 3 -129.9404059 -0.902929E-06 0.797E-03 1.19 1.5 T 4 -129.9404060 -0.982667E-07 0.664E-03 1.19 1.8 T 5 -129.9404061 -0.902894E-07 0.147E-03 1.19 8.0 T 6 -129.9404061 -0.125700E-07 0.752E-04 1.19 15.6 T 7 -129.9404061 -0.141631E-08 0.512E-04 1.19 22.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778924 Eh change -0.7247812E-05 Eh gradient norm : 0.0008476 Eh/α predicted -0.5022812E-05 ( -30.70%) displ. norm : 0.0396250 α lambda -0.4676795E-05 maximum displ.: 0.0229208 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -129.9404034 -0.129940E+03 0.986E-03 1.19 0.0 T 2 -129.9404034 -0.606633E-08 0.713E-03 1.19 1.6 T 3 -129.9404034 0.535715E-08 0.636E-03 1.19 1.8 T 4 -129.9404035 -0.946391E-07 0.226E-03 1.19 5.2 T 5 -129.9404035 -0.188840E-07 0.672E-04 1.19 17.4 T 6 -129.9404035 -0.546635E-09 0.405E-04 1.19 28.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -128.2778984 Eh change -0.6041900E-05 Eh gradient norm : 0.0006544 Eh/α predicted -0.2344655E-05 ( -61.19%) displ. norm : 0.1369084 α lambda -0.1404822E-04 maximum displ.: 0.0757682 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -129.9404938 -0.129940E+03 0.323E-02 1.19 0.0 T 2 -129.9404937 0.105378E-06 0.242E-02 1.19 1.0 T 3 -129.9404939 -0.234462E-06 0.201E-02 1.19 1.0 T 4 -129.9404949 -0.929747E-06 0.719E-03 1.19 1.6 T 5 -129.9404951 -0.221999E-06 0.223E-03 1.19 5.2 T 6 -129.9404951 -0.102202E-07 0.130E-03 1.19 9.0 T 7 -129.9404951 -0.102561E-07 0.958E-04 1.19 12.2 T 8 -129.9404951 -0.270668E-08 0.603E-04 1.19 19.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -128.2779133 Eh change -0.1493822E-04 Eh gradient norm : 0.0008082 Eh/α predicted -0.7083174E-05 ( -52.58%) displ. norm : 0.1868554 α lambda -0.1243261E-04 maximum displ.: 0.1026697 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -129.9404766 -0.129940E+03 0.413E-02 1.18 0.0 T 2 -129.9404763 0.281438E-06 0.315E-02 1.18 1.0 T 3 -129.9404767 -0.374003E-06 0.261E-02 1.18 1.0 T 4 -129.9404780 -0.131836E-05 0.120E-02 1.18 1.0 T 5 -129.9404784 -0.401104E-06 0.269E-03 1.18 4.3 T 6 -129.9404784 -0.822970E-08 0.223E-03 1.18 5.3 T 7 -129.9404785 -0.187293E-07 0.147E-03 1.18 8.0 T 8 -129.9404785 -0.120770E-07 0.724E-04 1.18 16.2 T 9 -129.9404785 -0.174867E-08 0.532E-04 1.18 22.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2779280 Eh change -0.1470227E-04 Eh gradient norm : 0.0011425 Eh/α predicted -0.6314536E-05 ( -57.05%) displ. norm : 0.2417789 α lambda -0.1488461E-04 maximum displ.: 0.1319201 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -129.9405802 -0.129941E+03 0.529E-02 1.18 0.0 T 2 -129.9405800 0.254557E-06 0.388E-02 1.18 1.0 T 3 -129.9405799 0.875972E-07 0.340E-02 1.18 1.0 T 4 -129.9405821 -0.225001E-05 0.163E-02 1.18 1.0 T 5 -129.9405828 -0.713756E-06 0.360E-03 1.18 3.3 T 6 -129.9405829 -0.179927E-07 0.298E-03 1.18 3.9 T 7 -129.9405829 -0.248762E-07 0.169E-03 1.18 6.9 T 8 -129.9405829 -0.175703E-07 0.905E-04 1.18 12.9 T 9 -129.9405829 -0.238830E-08 0.646E-04 1.18 18.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2779464 Eh change -0.1830941E-04 Eh gradient norm : 0.0011182 Eh/α predicted -0.7643603E-05 ( -58.25%) displ. norm : 0.3094306 α lambda -0.1879615E-04 maximum displ.: 0.1680393 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -129.9406791 -0.129941E+03 0.653E-02 1.18 0.0 T 2 -129.9406794 -0.206781E-06 0.452E-02 1.17 1.0 T 3 -129.9406772 0.219812E-05 0.450E-02 1.17 1.0 T 4 -129.9406818 -0.465524E-05 0.184E-02 1.17 1.0 T 5 -129.9406828 -0.100508E-05 0.442E-03 1.17 2.6 T 6 -129.9406828 -0.331165E-07 0.353E-03 1.17 3.3 T 7 -129.9406829 -0.342359E-07 0.206E-03 1.17 5.7 T 8 -129.9406829 -0.257701E-07 0.111E-03 1.17 10.6 T 9 -129.9406829 -0.385896E-08 0.804E-04 1.17 14.6 T 10 -129.9406829 -0.249455E-08 0.492E-04 1.17 23.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2779681 Eh change -0.2170359E-04 Eh gradient norm : 0.0009391 Eh/α predicted -0.9801401E-05 ( -54.84%) displ. norm : 0.2858684 α lambda -0.1642675E-04 maximum displ.: 0.1560145 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -129.9410382 -0.129941E+03 0.596E-02 1.17 0.0 T 2 -129.9410391 -0.892320E-06 0.369E-02 1.17 1.0 T 3 -129.9410353 0.385787E-05 0.419E-02 1.17 1.0 T 4 -129.9410402 -0.496741E-05 0.133E-02 1.17 1.0 T 5 -129.9410408 -0.566704E-06 0.377E-03 1.17 3.1 T 6 -129.9410408 0.403546E-08 0.342E-03 1.17 3.4 T 7 -129.9410408 -0.418844E-07 0.164E-03 1.17 7.1 T 8 -129.9410408 -0.157536E-07 0.101E-03 1.17 11.6 T 9 -129.9410409 -0.306420E-08 0.747E-04 1.17 15.7 T 10 -129.9410409 -0.258498E-08 0.344E-04 1.17 34.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2779874 Eh change -0.1929742E-04 Eh gradient norm : 0.0007903 Eh/α predicted -0.8511978E-05 ( -55.89%) displ. norm : 0.2816914 α lambda -0.1719612E-04 maximum displ.: 0.1542662 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -129.9415008 -0.129942E+03 0.569E-02 1.17 0.0 T 2 -129.9415020 -0.121084E-05 0.323E-02 1.17 1.0 T 3 -129.9414983 0.374823E-05 0.326E-02 1.17 1.0 T 4 -129.9415025 -0.422080E-05 0.802E-03 1.17 1.5 T 5 -129.9415028 -0.295136E-06 0.373E-03 1.17 3.1 T 6 -129.9415028 -0.423654E-08 0.296E-03 1.17 3.9 T 7 -129.9415028 -0.342219E-07 0.136E-03 1.17 8.6 T 8 -129.9415029 -0.861564E-08 0.903E-04 1.17 13.0 T 9 -129.9415029 -0.296640E-08 0.739E-04 1.17 15.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2780079 Eh change -0.2056087E-04 Eh gradient norm : 0.0009050 Eh/α predicted -0.8902658E-05 ( -56.70%) displ. norm : 0.3083348 α lambda -0.2104056E-04 maximum displ.: 0.1683510 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -129.9417191 -0.129942E+03 0.616E-02 1.17 0.0 T 2 -129.9417200 -0.927829E-06 0.371E-02 1.17 1.0 T 3 -129.9417161 0.390380E-05 0.404E-02 1.17 1.0 T 4 -129.9417209 -0.481640E-05 0.119E-02 1.17 1.0 T 5 -129.9417214 -0.433767E-06 0.448E-03 1.17 2.6 T 6 -129.9417214 -0.338117E-07 0.328E-03 1.17 3.6 T 7 -129.9417214 -0.348616E-07 0.125E-03 1.17 9.3 T 8 -129.9417214 -0.876244E-08 0.973E-04 1.17 12.0 T 9 -129.9417214 -0.260277E-08 0.865E-04 1.17 13.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2780337 Eh change -0.2574525E-04 Eh gradient norm : 0.0009806 Eh/α predicted -0.1096516E-04 ( -57.41%) displ. norm : 0.3453774 α lambda -0.2493645E-04 maximum displ.: 0.1873894 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -129.9414509 -0.129941E+03 0.701E-02 1.17 0.0 T 2 -129.9414513 -0.406859E-06 0.451E-02 1.17 1.0 T 3 -129.9414478 0.358507E-05 0.468E-02 1.17 1.0 T 4 -129.9414532 -0.546654E-05 0.160E-02 1.16 1.0 T 5 -129.9414540 -0.767818E-06 0.480E-03 1.17 2.4 T 6 -129.9414540 -0.337793E-07 0.334E-03 1.17 3.5 T 7 -129.9414541 -0.435861E-07 0.139E-03 1.17 8.4 T 8 -129.9414541 -0.874223E-08 0.113E-03 1.17 10.4 T 9 -129.9414541 -0.293267E-08 0.927E-04 1.17 12.6 T 10 -129.9414541 -0.574508E-08 0.248E-04 1.17 47.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2780644 Eh change -0.3078716E-04 Eh gradient norm : 0.0011500 Eh/α predicted -0.1313116E-04 ( -57.35%) displ. norm : 0.3663618 α lambda -0.2745702E-04 maximum displ.: 0.1969687 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -129.9413045 -0.129941E+03 0.755E-02 1.17 0.0 T 2 -129.9413041 0.481577E-06 0.524E-02 1.17 1.0 T 3 -129.9413023 0.177732E-05 0.490E-02 1.17 1.0 T 4 -129.9413072 -0.489307E-05 0.216E-02 1.16 1.0 T 5 -129.9413086 -0.140882E-05 0.493E-03 1.17 2.4 T 6 -129.9413086 -0.383460E-07 0.350E-03 1.17 3.3 T 7 -129.9413087 -0.417981E-07 0.175E-03 1.17 6.7 T 8 -129.9413087 -0.146713E-07 0.122E-03 1.17 9.6 T 9 -129.9413087 -0.374925E-08 0.883E-04 1.17 13.3 T 10 -129.9413087 -0.638863E-08 0.245E-04 1.17 47.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.027 sec * total energy : -128.2780955 Eh change -0.3109137E-04 Eh gradient norm : 0.0011967 Eh/α predicted -0.1454963E-04 ( -53.20%) displ. norm : 0.3216829 α lambda -0.2275520E-04 maximum displ.: 0.1742739 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -129.9411431 -0.129941E+03 0.675E-02 1.17 0.0 T 2 -129.9411422 0.879680E-06 0.482E-02 1.17 1.0 T 3 -129.9411407 0.150605E-05 0.452E-02 1.17 1.0 T 4 -129.9411448 -0.410104E-05 0.243E-02 1.17 1.0 T 5 -129.9411467 -0.191349E-05 0.436E-03 1.17 2.7 T 6 -129.9411468 -0.473468E-07 0.291E-03 1.17 4.0 T 7 -129.9411468 -0.197740E-07 0.145E-03 1.17 8.1 T 8 -129.9411468 -0.124071E-07 0.110E-03 1.17 10.6 T 9 -129.9411468 -0.302802E-08 0.777E-04 1.17 15.1 T 10 -129.9411468 -0.441943E-08 0.252E-04 1.17 46.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2781207 Eh change -0.2511480E-04 Eh gradient norm : 0.0012070 Eh/α predicted -0.1190383E-04 ( -52.60%) displ. norm : 0.3333887 α lambda -0.2358125E-04 maximum displ.: 0.1799164 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -129.9408682 -0.129941E+03 0.700E-02 1.17 0.0 T 2 -129.9408679 0.316664E-06 0.468E-02 1.17 1.0 T 3 -129.9408621 0.581843E-05 0.526E-02 1.17 1.0 T 4 -129.9408701 -0.799038E-05 0.226E-02 1.17 1.0 T 5 -129.9408718 -0.169577E-05 0.446E-03 1.17 2.6 T 6 -129.9408718 -0.395094E-07 0.331E-03 1.17 3.5 T 7 -129.9408718 -0.267507E-07 0.162E-03 1.17 7.2 T 8 -129.9408718 -0.155361E-07 0.125E-03 1.17 9.4 T 9 -129.9408718 -0.402815E-08 0.856E-04 1.17 13.7 T 10 -129.9408719 -0.586718E-08 0.262E-04 1.17 44.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2781483 Eh change -0.2762948E-04 Eh gradient norm : 0.0011398 Eh/α predicted -0.1237440E-04 ( -55.21%) displ. norm : 0.3783932 α lambda -0.3035152E-04 maximum displ.: 0.2016148 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -129.9409644 -0.129941E+03 0.808E-02 1.17 0.0 T 2 -129.9409640 0.324458E-06 0.537E-02 1.17 1.0 T 3 -129.9409531 0.109216E-04 0.644E-02 1.17 1.0 T 4 -129.9409670 -0.138817E-04 0.257E-02 1.17 1.0 T 5 -129.9409693 -0.224693E-05 0.474E-03 1.17 2.5 T 6 -129.9409693 -0.446857E-07 0.393E-03 1.17 3.0 T 7 -129.9409694 -0.503435E-07 0.185E-03 1.17 6.3 T 8 -129.9409694 -0.222858E-07 0.143E-03 1.17 8.2 T 9 -129.9409694 -0.521089E-08 0.101E-03 1.17 11.5 T 10 -129.9409694 -0.709636E-08 0.360E-04 1.17 32.5 T 11 -129.9409694 -0.226916E-08 0.280E-04 1.17 41.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -128.2781799 Eh change -0.3162230E-04 Eh gradient norm : 0.0015381 Eh/α predicted -0.1614243E-04 ( -48.95%) displ. norm : 0.2722147 α lambda -0.3059647E-04 maximum displ.: 0.1340684 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -129.9416279 -0.129942E+03 0.639E-02 1.17 0.0 T 2 -129.9416278 0.367146E-07 0.452E-02 1.16 1.0 T 3 -129.9416249 0.288061E-05 0.457E-02 1.17 1.0 T 4 -129.9416292 -0.423545E-05 0.231E-02 1.17 1.0 T 5 -129.9416311 -0.191333E-05 0.377E-03 1.17 3.1 T 6 -129.9416311 -0.411034E-07 0.318E-03 1.17 3.7 T 7 -129.9416312 -0.339722E-07 0.165E-03 1.17 7.1 T 8 -129.9416312 -0.188318E-07 0.113E-03 1.17 10.4 T 9 -129.9416312 -0.392842E-08 0.881E-04 1.17 13.3 T 10 -129.9416312 -0.538239E-08 0.311E-04 1.17 37.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2782152 Eh change -0.3527043E-04 Eh gradient norm : 0.0016234 Eh/α predicted -0.1580341E-04 ( -55.19%) displ. norm : 0.4169405 α lambda -0.4416599E-04 maximum displ.: 0.2057183 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -129.9401875 -0.129940E+03 0.104E-01 1.17 0.0 T 2 -129.9401872 0.240773E-06 0.750E-02 1.16 1.0 T 3 -129.9401840 0.328360E-05 0.683E-02 1.17 1.0 T 4 -129.9401896 -0.567451E-05 0.382E-02 1.17 1.0 T 5 -129.9401953 -0.570255E-05 0.601E-03 1.17 1.9 T 6 -129.9401955 -0.128773E-06 0.454E-03 1.17 2.6 T 7 -129.9401955 -0.507832E-07 0.253E-03 1.17 4.6 T 8 -129.9401956 -0.415087E-07 0.159E-03 1.17 7.4 T 9 -129.9401956 -0.713194E-08 0.115E-03 1.17 10.2 T 10 -129.9401956 -0.689727E-08 0.431E-04 1.17 27.1 T 11 -129.9401956 -0.298002E-08 0.266E-04 1.17 44.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -128.2782568 Eh change -0.4164908E-04 Eh gradient norm : 0.0022290 Eh/α predicted -0.2379143E-04 ( -42.88%) displ. norm : 0.1312741 α lambda -0.3153747E-04 maximum displ.: 0.0583466 α in ANC's #5, #10, #7, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -129.9420282 -0.129942E+03 0.405E-02 1.17 0.0 T 2 -129.9420281 0.183372E-06 0.332E-02 1.17 1.0 T 3 -129.9420289 -0.806747E-06 0.241E-02 1.17 1.0 T 4 -129.9420292 -0.325222E-06 0.122E-02 1.17 1.0 T 5 -129.9420299 -0.675362E-06 0.265E-03 1.17 4.4 T 6 -129.9420299 -0.379505E-07 0.186E-03 1.17 6.3 T 7 -129.9420299 -0.542431E-08 0.142E-03 1.17 8.3 T 8 -129.9420299 -0.123688E-07 0.805E-04 1.17 14.5 T 9 -129.9420299 -0.322959E-08 0.619E-04 1.17 18.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.027 sec * total energy : -128.2782767 Eh change -0.1984005E-04 Eh gradient norm : 0.0018412 Eh/α predicted -0.1604220E-04 ( -19.14%) displ. norm : 0.3031382 α lambda -0.2357734E-04 maximum displ.: 0.1542731 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -129.9406567 -0.129941E+03 0.750E-02 1.17 0.0 T 2 -129.9406557 0.981686E-06 0.576E-02 1.17 1.0 T 3 -129.9406556 0.134152E-06 0.505E-02 1.17 1.0 T 4 -129.9406595 -0.395735E-05 0.202E-02 1.17 1.0 T 5 -129.9406612 -0.166594E-05 0.485E-03 1.17 2.4 T 6 -129.9406613 -0.769533E-07 0.366E-03 1.17 3.2 T 7 -129.9406613 -0.277556E-07 0.202E-03 1.17 5.8 T 8 -129.9406613 -0.306238E-07 0.113E-03 1.17 10.3 T 9 -129.9406613 -0.381354E-08 0.881E-04 1.17 13.3 T 10 -129.9406613 -0.430009E-08 0.352E-04 1.17 33.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -128.2782973 Eh change -0.2068434E-04 Eh gradient norm : 0.0017574 Eh/α predicted -0.1227336E-04 ( -40.66%) displ. norm : 0.1495693 α lambda -0.2113740E-04 maximum displ.: 0.0763003 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -129.9417723 -0.129942E+03 0.397E-02 1.17 0.0 T 2 -129.9417715 0.799472E-06 0.340E-02 1.17 1.0 T 3 -129.9417728 -0.133557E-05 0.259E-02 1.17 1.0 T 4 -129.9417740 -0.115677E-05 0.767E-03 1.17 1.5 T 5 -129.9417744 -0.424024E-06 0.327E-03 1.17 3.6 T 6 -129.9417744 -0.436455E-07 0.139E-03 1.17 8.4 T 7 -129.9417744 -0.640466E-08 0.104E-03 1.17 11.3 T 8 -129.9417744 -0.620079E-08 0.673E-04 1.17 17.4 T 9 -129.9417744 -0.247496E-08 0.530E-04 1.17 22.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783150 Eh change -0.1768666E-04 Eh gradient norm : 0.0014768 Eh/α predicted -0.1067477E-04 ( -39.65%) displ. norm : 0.1755836 α lambda -0.1699512E-04 maximum displ.: 0.1062885 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -129.9409193 -0.129941E+03 0.405E-02 1.17 0.0 T 2 -129.9409191 0.270391E-06 0.314E-02 1.17 1.0 T 3 -129.9409195 -0.428135E-06 0.273E-02 1.17 1.0 T 4 -129.9409209 -0.145069E-05 0.131E-02 1.17 1.0 T 5 -129.9409216 -0.685807E-06 0.335E-03 1.17 3.5 T 6 -129.9409217 -0.518151E-07 0.218E-03 1.17 5.4 T 7 -129.9409217 -0.125996E-07 0.159E-03 1.17 7.4 T 8 -129.9409217 -0.139374E-07 0.808E-04 1.17 14.5 T 9 -129.9409217 -0.302174E-08 0.655E-04 1.17 17.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783297 Eh change -0.1469833E-04 Eh gradient norm : 0.0011896 Eh/α predicted -0.8615607E-05 ( -41.38%) displ. norm : 0.0803660 α lambda -0.1099324E-04 maximum displ.: 0.0473293 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -129.9411294 -0.129941E+03 0.215E-02 1.17 0.0 T 2 -129.9411294 -0.343020E-07 0.172E-02 1.17 1.0 T 3 -129.9411297 -0.352240E-06 0.132E-02 1.17 1.0 T 4 -129.9411299 -0.148534E-06 0.880E-03 1.17 1.3 T 5 -129.9411301 -0.239842E-06 0.200E-03 1.17 5.8 T 6 -129.9411302 -0.283462E-07 0.947E-04 1.17 12.4 T 7 -129.9411302 -0.228329E-08 0.745E-04 1.17 15.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783409 Eh change -0.1119920E-04 Eh gradient norm : 0.0011095 Eh/α predicted -0.5516682E-05 ( -50.74%) displ. norm : 0.1242750 α lambda -0.1420966E-04 maximum displ.: 0.0682108 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -129.9412677 -0.129941E+03 0.301E-02 1.17 0.0 T 2 -129.9412680 -0.340549E-06 0.189E-02 1.18 1.0 T 3 -129.9412651 0.297061E-05 0.254E-02 1.17 1.0 T 4 -129.9412685 -0.348261E-05 0.933E-03 1.17 1.3 T 5 -129.9412689 -0.349443E-06 0.255E-03 1.17 4.6 T 6 -129.9412689 -0.275118E-07 0.151E-03 1.17 7.8 T 7 -129.9412689 -0.797596E-08 0.107E-03 1.17 10.9 T 8 -129.9412689 -0.515848E-08 0.531E-04 1.17 22.0 T 9 -129.9412689 -0.114611E-08 0.423E-04 1.17 27.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783556 Eh change -0.1463292E-04 Eh gradient norm : 0.0012686 Eh/α predicted -0.7157440E-05 ( -51.09%) displ. norm : 0.1893461 α lambda -0.1700697E-04 maximum displ.: 0.0956347 α in ANC's #3, #5, #1, ... * RMSD in coord.: 0.5653598 α energy gain -0.5159821E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8982538509921857E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010071 0.010144 0.010182 0.010286 0.010524 0.010606 0.010676 0.010792 0.010981 0.011362 0.011422 Highest eigenvalues 2.172186 2.177112 2.199523 2.241619 2.316184 2.324187 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -129.9411115 -0.129941E+03 0.423E-02 1.17 0.0 T 2 -129.9411119 -0.421146E-06 0.248E-02 1.18 1.0 T 3 -129.9410950 0.169329E-04 0.368E-02 1.18 1.0 T 4 -129.9411116 -0.166019E-04 0.649E-03 1.18 1.8 T 5 -129.9411129 -0.138646E-05 0.247E-03 1.18 4.7 T 6 -129.9411130 -0.876593E-07 0.174E-03 1.18 6.7 T 7 -129.9411131 -0.402846E-07 0.985E-04 1.18 11.9 T 8 -129.9411131 -0.543082E-08 0.709E-04 1.18 16.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783730 Eh change -0.1740970E-04 Eh gradient norm : 0.0015990 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0278853 α lambda -0.8694579E-05 maximum displ.: 0.0094614 α in ANC's #8, #12, #5, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -129.9410996 -0.129941E+03 0.128E-02 1.18 0.0 T 2 -129.9410997 -0.850025E-08 0.945E-03 1.18 1.2 T 3 -129.9410997 -0.323589E-07 0.792E-03 1.18 1.5 T 4 -129.9410998 -0.149213E-06 0.589E-03 1.18 2.0 T 5 -129.9411000 -0.123115E-06 0.157E-03 1.18 7.5 T 6 -129.9411000 -0.824258E-08 0.697E-04 1.18 16.8 T 7 -129.9411000 -0.524665E-09 0.454E-04 1.18 25.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783807 Eh change -0.7730664E-05 Eh gradient norm : 0.0007564 Eh/α predicted -0.4552492E-05 ( -41.11%) displ. norm : 0.0553008 α lambda -0.1004760E-04 maximum displ.: 0.0222530 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -129.9410474 -0.129941E+03 0.195E-02 1.18 0.0 T 2 -129.9410477 -0.235669E-06 0.135E-02 1.18 1.0 T 3 -129.9410476 0.931053E-07 0.132E-02 1.18 1.0 T 4 -129.9410479 -0.313547E-06 0.891E-03 1.18 1.3 T 5 -129.9410482 -0.314675E-06 0.116E-03 1.18 10.1 T 6 -129.9410482 -0.948805E-08 0.903E-04 1.18 13.0 T 7 -129.9410482 -0.473921E-08 0.700E-04 1.18 16.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783812 Eh change -0.4842023E-06 Eh gradient norm : 0.0019901 Eh/α predicted -0.5032059E-05 ( 939.25%) displ. norm : 0.0374607 α lambda -0.1271111E-04 maximum displ.: 0.0171216 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -129.9411125 -0.129941E+03 0.142E-02 1.17 0.0 T 2 -129.9411123 0.255877E-06 0.125E-02 1.17 1.0 T 3 -129.9411126 -0.396543E-06 0.844E-03 1.17 1.4 T 4 -129.9411128 -0.117061E-06 0.707E-03 1.17 1.7 T 5 -129.9411129 -0.141881E-06 0.162E-03 1.17 7.2 T 6 -129.9411129 -0.881130E-08 0.468E-04 1.17 25.0 T 7 -129.9411129 -0.228994E-09 0.267E-04 1.17 43.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783912 Eh change -0.1004828E-04 Eh gradient norm : 0.0011786 Eh/α predicted -0.6359687E-05 ( -36.71%) displ. norm : 0.0341085 α lambda -0.6080874E-05 maximum displ.: 0.0159939 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -129.9412037 -0.129941E+03 0.102E-02 1.17 0.0 T 2 -129.9412038 -0.330201E-07 0.707E-03 1.18 1.7 T 3 -129.9412036 0.148666E-06 0.718E-03 1.17 1.6 T 4 -129.9412038 -0.238788E-06 0.357E-03 1.18 3.3 T 5 -129.9412039 -0.567630E-07 0.104E-03 1.18 11.2 T 6 -129.9412039 -0.397412E-08 0.488E-04 1.18 24.0 T 7 -129.9412039 -0.785093E-09 0.321E-04 1.18 36.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -128.2783961 Eh change -0.4826204E-05 Eh gradient norm : 0.0007759 Eh/α predicted -0.3045111E-05 ( -36.90%) displ. norm : 0.0564712 α lambda -0.4682569E-05 maximum displ.: 0.0273170 α in ANC's #5, #8, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 97 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0256709 Eh -16.1087 kcal/mol total RMSD : 1.7679704 a0 0.9356 Å total power (kW/mol): -0.6948333 (step) -5.7121 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.799 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.415 sec ( 3.516%) ANC generation ... 0 min, 0.025 sec ( 0.213%) coordinate transformation ... 0 min, 0.004 sec ( 0.032%) single point calculation ... 0 min, 11.242 sec ( 95.277%) optimization log ... 0 min, 0.044 sec ( 0.375%) hessian update ... 0 min, 0.005 sec ( 0.039%) rational function ... 0 min, 0.036 sec ( 0.302%) ================ final structure: ================ 73 xtb: 6.5.1 (b24c23e) N -1.98768343642000 0.91555870079439 6.69722039412534 Mo -3.19392548962597 2.14462026540397 5.50461902977663 N -4.51263779967384 2.19449850835212 6.98713356154320 C -4.35028825778780 3.16121279888373 8.06743399542374 C -2.85743760177698 3.23391667817842 8.33689106873682 N -2.14246420092530 3.36719717515957 7.03415889738420 C -0.75591981583828 2.85721135210662 7.22506429035719 C -0.79295666779326 1.31826696401777 7.38661628963737 C -2.13226400092994 4.80586500766098 6.62319447152567 C -2.79907004503386 4.98080555643332 5.24796789300375 N -3.80806944328222 3.93877753108050 5.09957664156237 H 0.09969582269721 0.85994858775299 6.94360275232661 H -0.83754463410107 1.01575195912650 8.44041225353434 H -0.16912694611721 3.11986295427898 6.33903007070090 H -0.30511357271268 3.32856141663564 8.10518290637891 H -3.26340776205226 5.96918940996057 5.15641087907068 H -2.06731615700502 4.85416862927100 4.43820772880261 H -2.68788512973431 5.39430525490936 7.35820639305445 H -1.10750730167100 5.18393494404076 6.58895314797371 H -4.89703669562662 2.83629403170761 8.95811800781851 H -4.77418779671958 4.12827236576311 7.75791078474694 H -2.55663160185250 2.30823467050668 8.83544750680045 H -2.60790364942462 4.07004565565295 8.99634642893596 C -2.36784249061310 -0.19792495512777 6.16207666430685 N -3.48246494488487 0.12402037581814 5.49490265049520 C -4.12797480507044 -0.09191239208375 4.32196250005947 O -4.52158599723097 0.99970638821958 3.86371608062023 C -4.34641326589608 -1.38230345510118 3.68723520575959 C -4.86098289001754 -1.41598843648106 2.38453064483561 C -5.07826122591873 -2.63083918400076 1.76322241005902 C -4.79072836127041 -3.81719600347206 2.42186302013615 C -4.28869513416314 -3.77658939898715 3.71687711677175 Br -3.89117021173995 -5.40599399209873 4.63275184933930 C -4.06370615512842 -2.57497064016587 4.36168091837261 C -5.04905956012652 4.28752354108864 4.76438735487323 N -5.48805833948320 5.49479673150091 4.70988355886226 C -6.77126552809097 5.72405605262536 4.25877667758962 O -7.32008825024256 5.02057962274122 3.42419477673856 C -7.40911214179313 6.92058476889902 4.85675439647258 C -8.67759884638705 7.30688574855035 4.42713218509769 C -9.30667135773199 8.39508894357870 5.00387398995215 C -8.68680122878641 9.10318292234283 6.02159614532917 C -7.42644714368796 8.70924642275896 6.44077243092306 Br -6.56257823728953 9.66113888242420 7.85119560571209 C -6.77544837105002 7.63300886611737 5.87112318804118 C -5.76957808191371 1.90087901052679 6.68904510703601 N -6.78338613240945 2.51575937768236 7.20743687611842 C -8.03956073372155 2.15422133491104 6.77652863533892 O -8.29848168345980 1.09488312894489 6.22049822479293 C -9.06239230956831 3.19292244712100 7.05500518362011 C -8.83218708127041 4.22263067097720 7.96398588755413 C -9.80555458554423 5.18051552565794 8.18413045768009 C -11.00673997935886 5.13259926286441 7.49532192440753 C -11.22257531320131 4.10587276873615 6.58955809391875 Br -12.87260704382353 4.04188645063117 5.62204301697903 C -10.27077035390157 3.13145925852231 6.36580262660373 H -1.84763867101005 -1.16205329487227 6.18645041491944 H -5.07748509666467 -0.48428847234985 1.88476277454484 H -5.47473468159526 -2.66174872160517 0.76088969393946 H -4.95907428284158 -4.76637652580869 1.93698639855067 H -3.70437013012129 -2.56822343842664 5.37807052050921 H -5.72662657417138 3.43541444096797 4.56918222580947 H -9.15278734356665 6.73992924672632 3.64045925459099 H -10.28712131055697 8.69431616999130 4.66687932050784 H -9.17673657576716 9.94864725267212 6.48004823744074 H -5.79196254704301 7.34134448270874 6.20064033073808 H -5.92543206841792 1.12890052576895 5.91442113712322 H -7.89415527230920 4.25287499655972 8.49360111711024 H -9.63353874715027 5.97492477033090 8.89389722728940 H -11.76805605481841 5.87997934528238 7.65616773286892 H -10.43907017962801 2.32693003073848 5.66473521650797 N -1.88969933245859 2.16409693502528 4.37402594021246 H -1.06121216369048 2.18661879289535 3.78240865971730 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0947 N1-C8=1.4369 N1-C24=1.2926 Mo2-N1=2.0947 Mo2-N3=1.9848 Mo2-N6=2.2226 Mo2-N11=1.9391 Mo2-C24=2.5695 Mo2-N25=2.0411 Mo2-C26=2.6969 Mo2-O27=2.4013 Mo2-C46=2.8454 Mo2-N72=1.7262 N3-Mo2=1.9848 N3-C4=1.4587 N3-C46=1.3248 C4-N3=1.4587 C4-C5=1.5187 C4-H20=1.0945 C4-H21=1.1003 C5-C4=1.5187 C5-N6=1.4920 C5-H22=1.0936 C5-H23=1.0937 N6-Mo2=2.2226 N6-C5=1.4920 N6-C7=1.4896 N6-C9=1.4962 C7-N6=1.4896 C7-C8=1.5478 C7-H14=1.0947 C7-H15=1.0954 C8-N1=1.4369 C8-C7=1.5478 C8-H12=1.0969 C8-H13=1.0973 C9-N6=1.4962 C9-C10=1.5383 C9-H18=1.0933 C9-H19=1.0928 C10-C9=1.5383 C10-N11=1.4581 C10-H16=1.0959 C10-H17=1.0987 N11-Mo2=1.9391 N11-C10=1.4581 N11-C35=1.3319 H12-C8=1.0969 H13-C8=1.0973 H14-C7=1.0947 H15-C7=1.0954 H16-C10=1.0959 H17-C10=1.0987 H18-C9=1.0933 H19-C9=1.0928 H20-C4=1.0945 H21-C4=1.1003 H22-C5=1.0936 H23-C5=1.0937 C24-N1=1.2926 C24-Mo2=2.5695 C24-N25=1.3383 C24-H57=1.0958 N25-Mo2=2.0411 N25-C24=1.3383 N25-C26=1.3561 C26-Mo2=2.6969 C26-N25=1.3561 C26-O27=1.2476 C26-C28=1.4545 O27-Mo2=2.4013 O27-C26=1.2476 C28-C26=1.4545 C28-C29=1.4011 C28-C34=1.3990 C29-C28=1.4011 C29-C30=1.3817 C29-H58=1.0792 C30-C29=1.3817 C30-C31=1.3871 C30-H59=1.0783 C31-C30=1.3871 C31-C32=1.3895 C31-H60=1.0791 C32-C31=1.3895 C32-Br33=1.9110 C32-C34=1.3821 Br33-C32=1.9110 C34-C28=1.3990 C34-C32=1.3821 C34-H61=1.0781 C35-N11=1.3319 C35-N36=1.2858 C35-H62=1.1060 N36-C35=1.2858 N36-C37=1.3794 C37-N36=1.3794 C37-O38=1.2217 C37-C39=1.4819 O38-C37=1.2217 C39-C37=1.4819 C39-C40=1.3939 C39-C45=1.3921 C40-C39=1.3939 C40-C41=1.3829 C40-H63=1.0799 C41-C40=1.3829 C41-C42=1.3861 C41-H64=1.0791 C42-C41=1.3861 C42-C43=1.3854 C42-H65=1.0794 C43-C42=1.3854 C43-Br44=1.9083 C43-C45=1.3808 Br44-C43=1.9083 C45-C39=1.3921 C45-C43=1.3808 C45-H66=1.0774 C46-Mo2=2.8454 C46-N3=1.3248 C46-N47=1.2941 C46-H67=1.1047 N47-C46=1.2941 N47-C48=1.3764 C48-N47=1.3764 C48-O49=1.2241 C48-C50=1.4841 O49-C48=1.2241 C50-C48=1.4841 C50-C51=1.3927 C50-C56=1.3925 C51-C50=1.3927 C51-C52=1.3833 C51-H68=1.0776 C52-C51=1.3833 C52-C53=1.3855 C52-H69=1.0791 C53-C52=1.3855 C53-C54=1.3861 C53-H70=1.0789 C54-C53=1.3861 C54-Br55=1.9138 C54-C56=1.3804 Br55-C54=1.9138 C56-C50=1.3925 C56-C54=1.3804 C56-H71=1.0803 H57-C24=1.0958 H58-C29=1.0792 H59-C30=1.0783 H60-C31=1.0791 H61-C34=1.0781 H62-C35=1.1060 H63-C40=1.0799 H64-C41=1.0791 H65-C42=1.0794 H66-C45=1.0774 H67-C46=1.1047 H68-C51=1.0776 H69-C52=1.0791 H70-C53=1.0789 H71-C56=1.0803 N72-Mo2=1.7262 N72-H73=1.0183 H73-N72=1.0183 C H Rav=1.0889 sigma=0.0094 Rmin=1.0774 Rmax=1.1060 27 C C Rav=1.4170 sigma=0.0533 Rmin=1.3804 Rmax=1.5478 24 N H Rav=1.0183 sigma=0.0000 Rmin=1.0183 Rmax=1.0183 1 N C Rav=1.3874 sigma=0.0750 Rmin=1.2858 Rmax=1.4962 15 O C Rav=1.2311 sigma=0.0117 Rmin=1.2217 Rmax=1.2476 3 Br C Rav=1.9110 sigma=0.0023 Rmin=1.9083 Rmax=1.9138 3 Mo C Rav=2.7039 sigma=0.1128 Rmin=2.5695 Rmax=2.8454 3 Mo N Rav=2.0014 sigma=0.1523 Rmin=1.7262 Rmax=2.2226 6 Mo O Rav=2.4013 sigma=0.0000 Rmin=2.4013 Rmax=2.4013 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.98 C24-N1-Mo2= 95.76 C24-N1-C8=133.20 N3-Mo2-N1= 88.40 N6-Mo2-N1= 70.03 N6-Mo2-N3= 77.67 N11-Mo2-N1=147.58 N11-Mo2-N3= 85.55 N11-Mo2-N6= 77.56 C24-Mo2-N1= 30.03 C24-Mo2-N3= 92.60 C24-Mo2-N6= 99.98 C24-Mo2-N11=177.18 N25-Mo2-N1= 60.22 N25-Mo2-N3= 86.25 N25-Mo2-N6=127.93 N25-Mo2-N11=150.48 N25-Mo2-C24= 31.15 C26-Mo2-N1= 87.85 C26-Mo2-N3= 96.79 C26-Mo2-N6=157.19 C26-Mo2-N11=124.47 C26-Mo2-C24= 57.83 C26-Mo2-N25= 29.31 O27-Mo2-N1=115.32 O27-Mo2-N3= 98.92 O27-Mo2-N6=173.78 O27-Mo2-N11= 97.08 O27-Mo2-C24= 85.29 O27-Mo2-N25= 56.40 O27-Mo2-C26= 27.55 C46-Mo2-N1=103.53 C46-Mo2-N3= 24.47 C46-Mo2-N6=100.89 C46-Mo2-N11= 83.08 C46-Mo2-C24= 96.11 C46-Mo2-N25= 77.83 C46-Mo2-C26= 78.35 C46-Mo2-O27= 75.12 N72-Mo2-N1= 86.81 N72-Mo2-N3=172.29 N72-Mo2-N6= 95.00 N72-Mo2-N11= 95.28 N72-Mo2-C24= 86.27 N72-Mo2-N25= 96.60 N72-Mo2-C26= 89.07 N72-Mo2-O27= 88.60 N72-Mo2-C46=163.24 C4-N3-Mo2=119.73 C46-N3-Mo2=117.18 C46-N3-C4=114.78 C5-C4-N3=105.81 H20-C4-N3=110.51 H20-C4-C5=111.15 H21-C4-N3=109.34 H21-C4-C5=112.74 H21-C4-H20=107.30 N6-C5-C4=108.69 H22-C5-C4=108.10 H22-C5-N6=109.99 H23-C5-C4=111.58 H23-C5-N6=110.42 H23-C5-H22=108.03 C5-N6-Mo2=108.97 C7-N6-Mo2=109.89 C7-N6-C5=107.67 C9-N6-Mo2=110.07 C9-N6-C5=109.21 C9-N6-C7=110.98 C8-C7-N6=109.36 H14-C7-N6=108.24 H14-C7-C8=109.62 H15-C7-N6=109.80 H15-C7-C8=110.72 H15-C7-H14=109.05 C7-C8-N1=104.39 H12-C8-N1=111.45 H12-C8-C7=110.72 H13-C8-N1=110.47 H13-C8-C7=112.04 H13-C8-H12=107.80 C10-C9-N6=110.61 H18-C9-N6=109.23 H18-C9-C10=108.63 H19-C9-N6=110.34 H19-C9-C10=109.82 H19-C9-H18=108.15 N11-C10-C9=108.04 H16-C10-C9=111.16 H16-C10-N11=110.05 H17-C10-C9=110.92 H17-C10-N11=107.67 H17-C10-H16=108.94 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=255.44 N3-Mo2-N1-C24= 97.99 N6-Mo2-N1-C8=332.89 N6-Mo2-N1-C24=175.45 N11-Mo2-N1-C8=334.55 N11-Mo2-N1-C24=177.10 C24-Mo2-N1-C8=157.44 N25-Mo2-N1-C8=168.85 N25-Mo2-N1-C24= 11.40 C26-Mo2-N1-C8=158.57 C26-Mo2-N1-C24= 1.13 O27-Mo2-N1-C8=156.32 O27-Mo2-N1-C24=358.88 C46-Mo2-N1-C8=236.04 C46-Mo2-N1-C24= 78.60 N72-Mo2-N1-C8= 69.38 N72-Mo2-N1-C24=271.94 C4-N3-Mo2-N1= 84.51 C4-N3-Mo2-N6= 14.61 C4-N3-Mo2-N11=296.38 C4-N3-Mo2-C24=114.26 C4-N3-Mo2-N25=144.76 C4-N3-Mo2-C26=172.16 C4-N3-Mo2-O27=199.90 C4-N3-Mo2-C46=213.31 C4-N3-Mo2-N72= 32.86 C46-N3-Mo2-N1=231.20 C46-N3-Mo2-N6=161.30 C46-N3-Mo2-N11= 83.07 C46-N3-Mo2-C24=260.95 C46-N3-Mo2-N25=291.46 C46-N3-Mo2-C26=318.85 C46-N3-Mo2-O27=346.59 C46-N3-Mo2-N72=179.55 C5-C4-N3-Mo2=321.57 C5-C4-N3-C46=174.12 H20-C4-N3-Mo2=201.14 H20-C4-N3-C46= 53.69 H21-C4-N3-Mo2= 83.25 H21-C4-N3-C46=295.80 N6-C5-C4-N3= 47.02 N6-C5-C4-H20=167.02 N6-C5-C4-H21=287.54 H22-C5-C4-N3=287.66 H22-C5-C4-H20= 47.66 H22-C5-C4-H21=168.19 H23-C5-C4-N3=169.01 H23-C5-C4-H20=289.01 H23-C5-C4-H21= 49.54 C5-N6-Mo2-N1=280.54 C5-N6-Mo2-N3= 13.35 C5-N6-Mo2-N11=101.45 C5-N6-Mo2-C24=282.85 C5-N6-Mo2-N25=298.14 C5-N6-Mo2-C26=295.32 C5-N6-Mo2-O27= 70.60 C5-N6-Mo2-C46= 21.12 C5-N6-Mo2-N72=195.77 C7-N6-Mo2-N1= 38.30 C7-N6-Mo2-N3=131.10 C7-N6-Mo2-N11=219.20 C7-N6-Mo2-C24= 40.60 C7-N6-Mo2-N25= 55.90 C7-N6-Mo2-C26= 53.08 C7-N6-Mo2-O27=188.36 C7-N6-Mo2-C46=138.88 C7-N6-Mo2-N72=313.52 C9-N6-Mo2-N1=160.81 C9-N6-Mo2-N3=253.62 C9-N6-Mo2-N11=341.72 C9-N6-Mo2-C24=163.12 C9-N6-Mo2-N25=178.41 C9-N6-Mo2-C26=175.59 C9-N6-Mo2-O27=310.87 C9-N6-Mo2-C46=261.39 C9-N6-Mo2-N72= 76.04 Mo2-N6-C5-C4=323.23 Mo2-N6-C5-H22= 81.40 Mo2-N6-C5-H23=200.53 C7-N6-C5-C4=204.08 C7-N6-C5-H22=322.25 C7-N6-C5-H23= 81.38 C9-N6-C5-C4= 83.49 C9-N6-C5-H22=201.66 C9-N6-C5-H23=320.79 C8-C7-N6-Mo2=312.48 C8-C7-N6-C5= 71.04 C8-C7-N6-C9=190.51 H14-C7-N6-Mo2= 71.87 H14-C7-N6-C5=190.42 H14-C7-N6-C9=309.89 H15-C7-N6-Mo2=190.81 H15-C7-N6-C5=309.37 H15-C7-N6-C9= 68.84 C7-C8-N1-Mo2= 8.63 C7-C8-N1-C24=157.06 H12-C8-N1-Mo2=249.08 H12-C8-N1-C24= 37.50 H13-C8-N1-Mo2=129.25 H13-C8-N1-C24=277.68 N1-C8-C7-N6= 25.94 N1-C8-C7-H14=267.41 N1-C8-C7-H15=147.05 H12-C8-C7-N6=145.99 H12-C8-C7-H14= 27.46 H12-C8-C7-H15=267.10 H13-C8-C7-N6=266.38 H13-C8-C7-H14=147.85 H13-C8-C7-H15= 27.49 C10-C9-N6-Mo2=357.67 C10-C9-N6-C5=238.09 C10-C9-N6-C7=119.54 H18-C9-N6-Mo2=117.19 H18-C9-N6-C5=357.61 H18-C9-N6-C7=239.06 H19-C9-N6-Mo2=235.95 H19-C9-N6-C5=116.37 H19-C9-N6-C7=357.82 N11-C10-C9-N6= 29.72 N11-C10-C9-H18=269.84 N11-C10-C9-H19=151.75 H16-C10-C9-N6=150.57 H16-C10-C9-H18= 30.69 H16-C10-C9-H19=272.59 H17-C10-C9-N6=271.93 H17-C10-C9-H18=152.06 H17-C10-C9-H19= 33.96 CMA Distance (Angstroems) --------------------------- R(CMA): 4.4019 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 232 : : 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 -129.9412039 -0.129941E+03 0.246E-04 1.18 0.0 T 2 -129.9412039 0.215152E-10 0.312E-04 1.18 37.5 T 3 -129.9412039 -0.371330E-09 0.162E-04 1.18 72.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8703356 -23.6830 ... ... ... ... 110 2.0000 -0.4342605 -11.8168 111 2.0000 -0.4308593 -11.7243 112 2.0000 -0.4271221 -11.6226 113 2.0000 -0.4240565 -11.5392 114 2.0000 -0.4215524 -11.4710 115 2.0000 -0.4195407 -11.4163 116 2.0000 -0.4194531 -11.4139 (HOMO) 117 -0.3762666 -10.2387 (LUMO) 118 -0.3497734 -9.5178 119 -0.3379195 -9.1953 120 -0.3250591 -8.8453 121 -0.3134793 -8.5302 ... ... ... 228 1.4845280 40.3961 ------------------------------------------------------------- HL-Gap 0.0431864 Eh 1.1752 eV Fermi-level -0.3975370 Eh -10.8175 eV SCC (total) 0 d, 0 h, 0 min, 0.065 sec SCC setup ... 0 min, 0.002 sec ( 2.694%) Dispersion ... 0 min, 0.001 sec ( 1.674%) classical contributions ... 0 min, 0.000 sec ( 0.199%) integral evaluation ... 0 min, 0.007 sec ( 10.814%) iterations ... 0 min, 0.026 sec ( 40.934%) molecular gradient ... 0 min, 0.027 sec ( 41.808%) printout ... 0 min, 0.001 sec ( 1.791%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.278396064621 Eh :: :: total w/o Gsasa/hb -128.230726076214 Eh :: :: gradient norm 0.000776206411 Eh/a0 :: :: HOMO-LUMO gap 1.175162739287 eV :: ::.................................................:: :: SCC energy -129.941203904322 Eh :: :: -> isotropic ES 0.314168580683 Eh :: :: -> anisotropic ES -0.035759706077 Eh :: :: -> anisotropic XC 0.064327003666 Eh :: :: -> dispersion -0.109721077946 Eh :: :: -> Gsolv -0.134512189042 Eh :: :: -> Gelec -0.086842200636 Eh :: :: -> Gsasa -0.052193868278 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.659473998701 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000277 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00078 estimated CPU time 28.18 min estimated wall time 2.35 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.07 8.07 9.58 10.48 20.06 23.70 eigval : 26.29 33.22 39.15 40.12 48.28 57.77 eigval : 65.20 79.87 86.29 96.00 104.80 119.40 eigval : 123.98 136.95 143.74 156.28 158.44 163.41 eigval : 168.23 173.47 178.65 180.04 198.60 199.40 eigval : 206.13 213.13 218.87 229.46 246.02 254.74 eigval : 256.69 268.18 271.43 279.28 282.08 284.06 eigval : 287.82 294.35 297.45 302.15 324.91 338.84 eigval : 365.09 373.12 379.65 381.76 386.51 389.52 eigval : 400.88 430.50 435.08 443.80 446.77 456.57 eigval : 457.77 459.89 490.24 493.70 507.06 544.11 eigval : 578.55 606.06 616.74 617.85 621.88 630.40 eigval : 634.86 637.45 648.42 654.54 661.24 679.44 eigval : 682.89 690.38 706.18 710.74 725.22 732.90 eigval : 764.15 795.20 795.70 796.75 799.42 816.12 eigval : 835.38 840.66 857.95 858.79 862.57 873.29 eigval : 875.74 889.27 901.52 902.26 903.70 910.06 eigval : 910.19 926.79 927.48 929.00 934.96 952.75 eigval : 966.13 976.42 982.06 982.85 987.95 1019.05 eigval : 1025.86 1042.18 1051.95 1059.75 1067.99 1078.05 eigval : 1085.82 1088.12 1092.47 1094.21 1098.55 1107.82 eigval : 1116.09 1117.39 1120.10 1136.92 1143.04 1145.96 eigval : 1158.32 1169.38 1171.20 1173.09 1173.93 1180.70 eigval : 1192.28 1207.43 1211.16 1221.31 1229.33 1233.43 eigval : 1246.64 1248.01 1263.12 1275.00 1286.42 1292.28 eigval : 1294.45 1300.43 1313.55 1321.80 1323.75 1326.16 eigval : 1328.22 1333.01 1389.48 1397.37 1400.59 1408.38 eigval : 1409.94 1422.38 1424.19 1431.80 1437.10 1437.99 eigval : 1441.14 1444.28 1457.09 1464.35 1470.11 1511.77 eigval : 1546.16 1557.20 1561.61 1562.53 1565.75 1577.02 eigval : 1579.10 1580.57 1596.07 1653.84 1659.17 2771.82 eigval : 2789.34 2883.39 2885.24 2893.22 2908.41 2926.73 eigval : 2947.81 2949.37 2958.07 2959.06 2961.64 2972.58 eigval : 2974.58 2977.50 3090.98 3091.02 3093.60 3096.22 eigval : 3101.09 3104.79 3105.06 3105.27 3112.72 3115.58 eigval : 3118.92 3120.54 3371.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8703361 -23.6831 ... ... ... ... 104 2.0000 -0.4478758 -12.1873 105 2.0000 -0.4463591 -12.1460 106 2.0000 -0.4446242 -12.0988 107 2.0000 -0.4421338 -12.0311 108 2.0000 -0.4396336 -11.9630 109 2.0000 -0.4372574 -11.8984 110 2.0000 -0.4342616 -11.8169 111 2.0000 -0.4308604 -11.7243 112 2.0000 -0.4271234 -11.6226 113 2.0000 -0.4240576 -11.5392 114 2.0000 -0.4215534 -11.4711 115 2.0000 -0.4195418 -11.4163 116 2.0000 -0.4194545 -11.4139 (HOMO) 117 -0.3762676 -10.2388 (LUMO) 118 -0.3497744 -9.5178 119 -0.3379205 -9.1953 120 -0.3250601 -8.8453 121 -0.3134804 -8.5302 122 -0.3098392 -8.4312 123 -0.2954518 -8.0397 124 -0.2948099 -8.0222 125 -0.2703883 -7.3576 126 -0.2672248 -7.2716 127 -0.2670748 -7.2675 ... ... ... 228 1.4845269 40.3960 ------------------------------------------------------------- HL-Gap 0.0431869 Eh 1.1752 eV Fermi-level -0.3975380 Eh -10.8176 eV # Z covCN q C6AA α(0) 1 7 N 2.821 -0.149 24.222 7.310 2 42 Mo 7.305 0.737 349.548 38.453 3 7 N 2.688 -0.300 27.716 7.819 4 6 C 3.848 0.003 20.493 6.439 5 6 C 3.813 -0.041 21.300 6.569 6 7 N 3.524 -0.106 23.309 7.171 7 6 C 3.804 -0.048 21.432 6.591 8 6 C 3.753 -0.021 20.999 6.535 9 6 C 3.790 -0.043 21.359 6.582 10 6 C 3.919 -0.027 20.991 6.512 11 7 N 2.683 -0.210 25.581 7.512 12 1 H 0.924 0.140 1.462 1.891 13 1 H 0.924 0.143 1.437 1.874 14 1 H 0.924 0.135 1.498 1.914 15 1 H 0.924 0.151 1.382 1.839 16 1 H 0.924 0.119 1.618 1.989 17 1 H 0.923 0.114 1.661 2.015 18 1 H 0.924 0.130 1.531 1.935 19 1 H 0.924 0.143 1.439 1.876 20 1 H 0.924 0.099 1.797 2.097 21 1 H 0.923 0.074 2.039 2.233 22 1 H 0.924 0.115 1.655 2.012 23 1 H 0.924 0.136 1.488 1.908 24 6 C 3.333 0.142 22.751 7.561 25 7 N 2.841 -0.210 25.560 7.509 26 6 C 3.157 0.295 21.773 7.630 27 8 O 1.402 -0.330 19.814 5.995 28 6 C 2.974 -0.005 28.133 8.700 29 6 C 2.921 -0.008 28.226 8.712 30 6 C 2.918 -0.011 28.302 8.724 31 6 C 2.982 -0.010 28.260 8.720 32 6 C 2.912 0.103 25.727 8.317 33 35 Br 1.060 -0.145 189.037 22.169 34 6 C 2.993 -0.027 28.657 8.781 35 6 C 2.939 0.182 24.112 8.053 36 7 N 1.836 -0.291 28.379 7.894 37 6 C 2.807 0.292 22.051 7.693 38 8 O 0.858 -0.462 22.958 6.424 39 6 C 2.980 -0.017 28.419 8.745 40 6 C 2.922 -0.019 28.493 8.754 41 6 C 2.921 -0.022 28.558 8.764 42 6 C 2.987 -0.025 28.617 8.775 43 6 C 2.917 0.089 26.018 8.364 44 35 Br 1.069 -0.163 189.566 22.200 45 6 C 2.999 -0.033 28.807 8.804 46 6 C 3.044 0.192 23.885 8.016 47 7 N 1.840 -0.337 29.601 8.063 48 6 C 2.816 0.296 21.982 7.682 49 8 O 0.857 -0.476 23.262 6.466 50 6 C 2.982 -0.018 28.442 8.748 51 6 C 2.920 -0.028 28.708 8.786 52 6 C 2.921 -0.024 28.610 8.771 53 6 C 2.986 -0.027 28.670 8.783 54 6 C 2.915 0.086 26.082 8.375 55 35 Br 1.060 -0.178 189.983 22.224 56 6 C 2.994 -0.025 28.628 8.777 57 1 H 0.924 0.131 1.526 1.932 58 1 H 0.926 0.087 1.913 2.163 59 1 H 0.926 0.090 1.875 2.141 60 1 H 0.926 0.094 1.836 2.119 61 1 H 0.926 0.087 1.911 2.162 62 1 H 0.922 0.044 2.396 2.421 63 1 H 0.926 0.057 2.232 2.336 64 1 H 0.926 0.064 2.149 2.292 65 1 H 0.926 0.071 2.072 2.251 66 1 H 0.926 0.081 1.968 2.194 67 1 H 0.923 0.028 2.617 2.530 68 1 H 0.926 0.074 2.040 2.233 69 1 H 0.926 0.072 2.060 2.244 70 1 H 0.926 0.074 2.046 2.237 71 1 H 0.926 0.057 2.230 2.335 72 7 N 1.717 -0.418 31.762 8.335 73 1 H 0.860 0.224 0.990 1.559 Mol. C6AA /au·bohr⁶ : 92350.720183 Mol. C8AA /au·bohr⁸ : 2983818.070552 Mol. α(0) /au : 486.537719 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 3.516 -- 24 C 1.558 8 C 0.975 2 Mo 0.672 25 N 0.126 2 42 Mo 7.105 -- 72 N 2.180 11 N 0.866 1 N 0.672 25 N 0.654 3 N 0.628 6 N 0.623 27 O 0.406 3 7 N 3.349 -- 46 C 1.363 4 C 0.980 2 Mo 0.628 47 N 0.121 72 N 0.112 4 6 C 3.971 -- 5 C 0.999 3 N 0.980 20 H 0.955 21 H 0.939 5 6 C 3.937 -- 4 C 0.999 23 H 0.950 22 H 0.943 6 N 0.942 6 7 N 3.597 -- 7 C 0.950 5 C 0.942 9 C 0.940 2 Mo 0.623 7 6 C 3.927 -- 8 C 0.981 6 N 0.950 15 H 0.949 14 H 0.939 8 6 C 3.933 -- 7 C 0.981 1 N 0.975 12 H 0.934 13 H 0.927 9 6 C 3.928 -- 10 C 0.981 18 H 0.950 19 H 0.949 6 N 0.940 10 6 C 3.957 -- 9 C 0.981 11 N 0.969 16 H 0.949 17 H 0.926 11 7 N 3.476 -- 35 C 1.317 10 C 0.969 2 Mo 0.866 36 N 0.115 12 1 H 0.976 -- 8 C 0.934 13 1 H 0.973 -- 8 C 0.927 14 1 H 0.980 -- 7 C 0.939 15 1 H 0.976 -- 7 C 0.949 16 1 H 0.985 -- 10 C 0.949 17 1 H 0.985 -- 10 C 0.926 18 1 H 0.982 -- 9 C 0.950 19 1 H 0.979 -- 9 C 0.949 20 1 H 0.989 -- 4 C 0.955 21 1 H 0.994 -- 4 C 0.939 22 1 H 0.986 -- 5 C 0.943 23 1 H 0.980 -- 5 C 0.950 24 6 C 3.942 -- 1 N 1.558 25 N 1.247 57 H 0.903 25 7 N 3.453 -- 24 C 1.247 26 C 1.152 2 Mo 0.654 1 N 0.126 27 O 0.113 26 6 C 3.916 -- 27 O 1.504 25 N 1.152 28 C 1.064 27 8 O 2.296 -- 26 C 1.504 2 Mo 0.406 25 N 0.113 28 6 C 3.977 -- 34 C 1.348 29 C 1.344 26 C 1.064 29 6 C 3.977 -- 30 C 1.457 28 C 1.344 58 H 0.961 30 6 C 3.984 -- 29 C 1.457 31 C 1.427 59 H 0.962 31 6 C 3.972 -- 30 C 1.427 32 C 1.386 60 H 0.962 32 6 C 3.946 -- 34 C 1.434 31 C 1.386 33 Br 1.001 33 35 Br 1.141 -- 32 C 1.001 34 6 C 3.984 -- 32 C 1.434 28 C 1.348 61 H 0.959 35 6 C 3.968 -- 36 N 1.580 11 N 1.317 62 H 0.879 36 7 N 3.116 -- 35 C 1.580 37 C 1.137 11 N 0.115 38 O 0.110 37 6 C 3.931 -- 38 O 1.687 36 N 1.137 39 C 1.013 38 8 O 1.985 -- 37 C 1.687 36 N 0.110 39 6 C 3.986 -- 40 C 1.383 45 C 1.381 37 C 1.013 40 6 C 3.986 -- 41 C 1.449 39 C 1.383 63 H 0.966 41 6 C 3.988 -- 40 C 1.449 42 C 1.431 64 H 0.966 45 C 0.105 42 6 C 3.985 -- 41 C 1.431 43 C 1.404 65 H 0.966 43 6 C 3.941 -- 45 C 1.428 42 C 1.404 44 Br 0.979 44 35 Br 1.109 -- 43 C 0.979 45 6 C 3.986 -- 43 C 1.428 39 C 1.381 66 H 0.960 41 C 0.105 46 6 C 3.969 -- 47 N 1.525 3 N 1.363 67 H 0.885 47 7 N 3.035 -- 46 C 1.525 48 C 1.146 3 N 0.121 49 O 0.107 48 6 C 3.931 -- 49 O 1.677 47 N 1.146 50 C 1.009 49 8 O 1.979 -- 48 C 1.677 47 N 0.107 50 6 C 3.985 -- 51 C 1.384 56 C 1.383 48 C 1.009 53 C 0.101 51 6 C 3.986 -- 52 C 1.449 50 C 1.384 68 H 0.963 52 6 C 3.988 -- 51 C 1.449 53 C 1.432 69 H 0.965 56 C 0.105 53 6 C 3.983 -- 52 C 1.432 54 C 1.402 70 H 0.966 50 C 0.101 54 6 C 3.936 -- 56 C 1.428 53 C 1.402 55 Br 0.975 55 35 Br 1.107 -- 54 C 0.975 56 6 C 3.986 -- 54 C 1.428 50 C 1.383 71 H 0.965 52 C 0.105 57 1 H 0.979 -- 24 C 0.903 58 1 H 0.992 -- 29 C 0.961 59 1 H 0.991 -- 30 C 0.962 60 1 H 0.991 -- 31 C 0.962 61 1 H 0.992 -- 34 C 0.959 62 1 H 0.997 -- 35 C 0.879 63 1 H 0.996 -- 40 C 0.966 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.966 66 1 H 0.993 -- 45 C 0.960 67 1 H 0.998 -- 46 C 0.885 68 1 H 0.994 -- 51 C 0.963 69 1 H 0.994 -- 52 C 0.965 70 1 H 0.994 -- 53 C 0.966 71 1 H 0.997 -- 56 C 0.965 72 7 N 3.391 -- 2 Mo 2.180 73 H 0.908 3 N 0.112 73 1 H 0.949 -- 72 N 0.908 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.401 4.164 13.652 full: 0.185 3.057 12.749 33.326 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -203.359 0.419 -13.461 -0.520 126.116 216.820 q+dip: -173.040 1.346 -25.065 -12.841 97.910 198.104 full: -172.352 4.517 -27.517 -15.527 92.637 199.869 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 884.2666303 center of mass at/Å : -5.9154834 2.7849633 5.7411734 moments of inertia/u·Å² : 0.8261475E+04 0.1945323E+05 0.2504270E+05 rotational constants/cm⁻¹ : 0.2040511E-02 0.8665726E-03 0.6731556E-03 * 74 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0947341 2 42 Mo 3 7 N 1.9847771 3 7 N 4 6 C 1.4587472 4 6 C 5 6 C 1.5187154 2 42 Mo 6 7 N 2.2225567 (max) 5 6 C 6 7 N 1.4919994 6 7 N 7 6 C 1.4896430 1 7 N 8 6 C 1.4369457 6 7 N 9 6 C 1.4962491 9 6 C 10 6 C 1.5383378 2 42 Mo 11 7 N 1.9391321 10 6 C 11 7 N 1.4580544 8 6 C 12 1 H 1.0968799 8 6 C 13 1 H 1.0972646 7 6 C 14 1 H 1.0947002 7 6 C 15 1 H 1.0954479 10 6 C 16 1 H 1.0958536 10 6 C 17 1 H 1.0987322 9 6 C 18 1 H 1.0932610 9 6 C 19 1 H 1.0928110 4 6 C 20 1 H 1.0944516 4 6 C 21 1 H 1.1003181 5 6 C 22 1 H 1.0935859 5 6 C 23 1 H 1.0937369 1 7 N 24 6 C 1.2925734 2 42 Mo 25 7 N 2.0411208 24 6 C 25 7 N 1.3383398 25 7 N 26 6 C 1.3561338 26 6 C 27 8 O 1.2476183 26 6 C 28 6 C 1.4545458 28 6 C 29 6 C 1.4010554 29 6 C 30 6 C 1.3817006 30 6 C 31 6 C 1.3870564 31 6 C 32 6 C 1.3895136 32 6 C 33 35 Br 1.9109716 28 6 C 34 6 C 1.3990196 32 6 C 34 6 C 1.3821288 11 7 N 35 6 C 1.3319281 35 6 C 36 7 N 1.2857680 37 6 C 38 8 O 1.2217253 39 6 C 40 6 C 1.3938661 40 6 C 41 6 C 1.3829497 41 6 C 42 6 C 1.3861439 42 6 C 43 6 C 1.3854196 43 6 C 44 35 Br 1.9083142 39 6 C 45 6 C 1.3921287 43 6 C 45 6 C 1.3807923 3 7 N 46 6 C 1.3247522 46 6 C 47 7 N 1.2940692 47 7 N 48 6 C 1.3763599 48 6 C 49 8 O 1.2240946 50 6 C 51 6 C 1.3926736 51 6 C 52 6 C 1.3832757 52 6 C 53 6 C 1.3854963 53 6 C 54 6 C 1.3860594 54 6 C 55 35 Br 1.9138404 50 6 C 56 6 C 1.3924639 54 6 C 56 6 C 1.3803917 24 6 C 57 1 H 1.0957873 29 6 C 58 1 H 1.0792155 30 6 C 59 1 H 1.0783402 31 6 C 60 1 H 1.0790688 34 6 C 61 1 H 1.0780612 35 6 C 62 1 H 1.1060254 40 6 C 63 1 H 1.0798603 41 6 C 64 1 H 1.0790666 42 6 C 65 1 H 1.0793633 45 6 C 66 1 H 1.0774480 (min) 46 6 C 67 1 H 1.1046645 51 6 C 68 1 H 1.0776414 52 6 C 69 1 H 1.0790943 53 6 C 70 1 H 1.0789118 56 6 C 71 1 H 1.0803184 2 42 Mo 72 7 N 1.7261595 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0888856 1.1060254 1.0774480 6 C 6 C 21 1.4044635 1.5383378 1.3803917 6 C 7 N 14 1.3879688 1.4962491 1.2857680 6 C 8 O 3 1.2311461 1.2476183 1.2217253 6 C 35 Br 3 1.9110421 1.9138404 1.9083142 7 N 42 Mo 6 2.0014134 2.2225567 1.7261595 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.07 8.07 9.58 10.48 20.06 23.70 eigval : 26.29 33.22 39.15 40.12 48.28 57.77 eigval : 65.20 79.87 86.29 96.00 104.80 119.40 eigval : 123.98 136.95 143.74 156.28 158.44 163.41 eigval : 168.23 173.47 178.65 180.04 198.60 199.40 eigval : 206.13 213.13 218.87 229.46 246.02 254.74 eigval : 256.69 268.18 271.43 279.28 282.08 284.06 eigval : 287.82 294.35 297.45 302.15 324.91 338.84 eigval : 365.09 373.12 379.65 381.76 386.51 389.52 eigval : 400.88 430.50 435.08 443.80 446.77 456.57 eigval : 457.77 459.89 490.24 493.70 507.06 544.11 eigval : 578.55 606.06 616.74 617.85 621.88 630.40 eigval : 634.86 637.45 648.42 654.54 661.24 679.44 eigval : 682.89 690.38 706.18 710.74 725.22 732.90 eigval : 764.15 795.20 795.70 796.75 799.42 816.12 eigval : 835.38 840.66 857.95 858.79 862.57 873.29 eigval : 875.74 889.27 901.52 902.26 903.70 910.06 eigval : 910.19 926.79 927.48 929.00 934.96 952.75 eigval : 966.13 976.42 982.06 982.85 987.95 1019.05 eigval : 1025.86 1042.18 1051.95 1059.75 1067.99 1078.05 eigval : 1085.82 1088.12 1092.47 1094.21 1098.55 1107.82 eigval : 1116.09 1117.39 1120.10 1136.92 1143.04 1145.96 eigval : 1158.32 1169.38 1171.20 1173.09 1173.93 1180.70 eigval : 1192.28 1207.43 1211.16 1221.31 1229.33 1233.43 eigval : 1246.64 1248.01 1263.12 1275.00 1286.42 1292.28 eigval : 1294.45 1300.43 1313.55 1321.80 1323.75 1326.16 eigval : 1328.22 1333.01 1389.48 1397.37 1400.59 1408.38 eigval : 1409.94 1422.38 1424.19 1431.80 1437.10 1437.99 eigval : 1441.14 1444.28 1457.09 1464.35 1470.11 1511.77 eigval : 1546.16 1557.20 1561.61 1562.53 1565.75 1577.02 eigval : 1579.10 1580.57 1596.07 1653.84 1659.17 2771.82 eigval : 2789.34 2883.39 2885.24 2893.22 2908.41 2926.73 eigval : 2947.81 2949.37 2958.07 2959.06 2961.64 2972.58 eigval : 2974.58 2977.50 3090.98 3091.02 3093.60 3096.22 eigval : 3101.09 3104.79 3105.06 3105.27 3112.72 3115.58 eigval : 3118.92 3120.54 3371.42 reduced masses (amu) 1: 41.50 2: 46.43 3: 45.01 4: 47.00 5: 46.16 6: 39.79 7: 54.03 8: 57.32 9: 53.54 10: 47.62 11: 31.19 12: 27.06 13: 26.15 14: 25.96 15: 25.68 16: 23.93 17: 36.11 18: 15.19 19: 21.90 20: 29.29 21: 20.27 22: 23.90 23: 29.37 24: 15.26 25: 13.22 26: 17.67 27: 14.06 28: 21.55 29: 15.68 30: 14.68 31: 15.14 32: 17.53 33: 17.89 34: 15.14 35: 15.00 36: 14.51 37: 16.60 38: 12.87 39: 38.76 40: 13.75 41: 12.27 42: 13.76 43: 22.63 44: 19.37 45: 30.55 46: 33.61 47: 35.76 48: 28.79 49: 31.69 50: 23.13 51: 18.55 52: 19.77 53: 24.36 54: 18.65 55: 12.66 56: 12.98 57: 15.44 58: 10.31 59: 9.37 60: 9.85 61: 13.79 62: 15.35 63: 13.50 64: 11.32 65: 14.21 66: 12.11 67: 10.72 68: 11.73 69: 10.08 70: 14.04 71: 12.37 72: 10.49 73: 11.80 74: 11.96 75: 12.09 76: 12.04 77: 12.02 78: 10.29 79: 10.49 80: 10.67 81: 12.68 82: 12.52 83: 12.61 84: 11.83 85: 7.46 86: 10.32 87: 10.33 88: 10.66 89: 10.89 90: 11.52 91: 5.86 92: 5.56 93: 5.09 94: 5.73 95: 5.07 96: 11.93 97: 5.73 98: 5.58 99: 3.83 100: 4.99 101: 9.33 102: 3.69 103: 8.74 104: 3.51 105: 8.66 106: 4.21 107: 4.06 108: 5.77 109: 5.88 110: 7.51 111: 4.91 112: 3.63 113: 3.68 114: 9.18 115: 10.69 116: 10.00 117: 10.94 118: 11.07 119: 23.76 120: 8.26 121: 7.27 122: 8.79 123: 9.62 124: 9.10 125: 8.56 126: 9.58 127: 6.35 128: 6.76 129: 8.71 130: 6.49 131: 8.98 132: 7.45 133: 3.86 134: 5.95 135: 3.75 136: 9.04 137: 9.85 138: 5.52 139: 4.57 140: 4.07 141: 2.09 142: 1.99 143: 2.29 144: 3.82 145: 4.35 146: 4.26 147: 7.10 148: 9.30 149: 4.73 150: 4.41 151: 5.37 152: 4.00 153: 7.62 154: 6.04 155: 4.75 156: 3.82 157: 4.17 158: 4.99 159: 3.20 160: 11.95 161: 11.98 162: 3.58 163: 11.95 164: 3.69 165: 11.27 166: 9.87 167: 10.93 168: 9.62 169: 9.45 170: 3.49 171: 7.88 172: 1.94 173: 9.31 174: 9.21 175: 3.91 176: 2.44 177: 9.56 178: 2.25 179: 2.04 180: 13.02 181: 11.62 182: 12.38 183: 11.65 184: 11.83 185: 11.82 186: 11.68 187: 11.69 188: 12.81 189: 12.70 190: 13.26 191: 13.27 192: 1.70 193: 1.70 194: 1.78 195: 1.84 196: 1.76 197: 1.95 198: 1.53 199: 1.71 200: 1.72 201: 1.70 202: 1.79 203: 1.87 204: 1.87 205: 1.66 206: 1.64 207: 1.82 208: 1.80 209: 1.79 210: 1.84 211: 1.80 212: 1.90 213: 1.84 214: 1.88 215: 1.84 216: 1.91 217: 1.86 218: 1.84 219: 1.95 IR intensities (km·mol⁻¹) 1: 1.42 2: 1.63 3: 2.07 4: 0.04 5: 0.57 6: 5.18 7: 0.71 8: 0.36 9: 0.74 10: 1.18 11: 1.20 12: 3.49 13: 3.64 14: 1.31 15: 1.06 16: 1.98 17: 1.27 18: 3.02 19: 0.63 20: 14.28 21: 3.94 22: 7.49 23: 5.37 24: 7.45 25: 0.07 26: 2.45 27: 2.14 28: 6.80 29: 1.51 30: 1.28 31: 2.15 32: 3.90 33: 1.73 34: 5.82 35: 0.70 36: 3.77 37: 2.39 38: 3.24 39: 18.49 40: 6.63 41: 3.91 42: 17.01 43: 4.38 44: 4.16 45: 5.26 46: 6.34 47: 13.52 48: 17.53 49: 3.13 50: 9.34 51: 56.75 52: 6.61 53: 9.12 54: 7.10 55: 11.53 56: 26.63 57: 34.70 58: 5.78 59: 0.78 60: 5.19 61: 14.13 62: 21.92 63: 26.22 64: 12.14 65: 58.53 66: 12.40 67: 8.69 68: 11.97 69: 8.88 70: 26.89 71: 11.77 72: 10.27 73: 18.25 74: 6.91 75: 8.50 76: 8.27 77: 2.79 78: 3.98 79: 0.85 80: 3.13 81: 38.51 82: 15.54 83: 72.19 84: 89.34 85: 71.45 86: 47.90 87: 38.42 88: 53.65 89: 98.43 90:115.99 91: 92.08 92: 15.90 93: 19.99 94: 35.58 95: 10.99 96: 31.72 97: 41.24 98: 4.27 99: 4.71 100: 6.03 101: 4.15 102: 0.46 103: 14.04 104: 1.83 105: 18.15 106: 0.30 107: 0.20 108:108.48 109:124.24 110: 21.53 111: 8.55 112: 0.19 113: 0.71 114: 50.30 115: 7.99 116: 37.45 117: 17.40 118: 3.64 119:193.86 120: 49.94 121: 47.52 122: 45.01 123:160.13 124: 33.92 125: 37.72 126:221.36 127: 10.51 128: 15.27 129: 12.97 130: 34.65 131: 59.08 132: 8.40 133: 7.29 134: 14.85 135: 21.21 136: 44.44 137: 16.45 138: 44.99 139: 0.97 140: 55.30 141: 28.73 142: 34.92 143: 64.57 144: 20.45 145: 20.39 146: 78.90 147:365.89 148:963.92 149: 17.29 150:150.62 151:206.80 152: 87.68 153:306.20 154:172.06 155: 7.58 156: 7.95 157: 27.30 158: 40.81 159: 15.23 160: 0.64 161: 6.66 162: 13.39 163: 1.41 164: 6.79 165: 14.80 166: 30.39 167:156.42 168: 16.91 169: 17.15 170:132.96 171: 83.65 172: 34.70 173: 50.69 174:117.48 175:342.07 176: 57.12 177:396.17 178: 14.73 179: 8.61 180:****** 181: 25.98 182:739.07 183: 54.65 184:174.09 185: 10.73 186:181.02 187: 20.09 188: 47.78 189:****** 190:392.43 191:573.19 192: 65.95 193:130.43 194: 12.36 195: 5.47 196: 3.03 197: 7.72 198: 7.38 199: 3.00 200: 8.83 201: 1.67 202: 10.12 203: 1.27 204: 2.22 205: 14.29 206: 0.42 207: 7.76 208: 3.33 209: 8.28 210: 15.44 211: 0.51 212: 7.88 213: 2.47 214: 13.48 215: 6.75 216: 0.05 217: 4.36 218: 7.30 219:158.07 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 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 213 : : # 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 6.07 -2.68459 ( 0.02%) -1.68136 ( 99.98%) -1.68157 2 8.07 -2.51536 ( 0.07%) -1.59674 ( 99.93%) -1.59737 3 9.58 -2.41369 ( 0.13%) -1.54591 ( 99.87%) -1.54707 4 10.48 -2.36091 ( 0.19%) -1.51951 ( 99.81%) -1.52113 5 20.06 -1.97614 ( 2.53%) -1.32706 ( 97.47%) -1.34346 6 23.70 -1.87752 ( 4.80%) -1.27770 ( 95.20%) -1.30652 7 26.29 -1.81604 ( 7.10%) -1.24693 ( 92.90%) -1.28736 8 33.22 -1.67778 ( 16.31%) -1.17768 ( 83.69%) -1.25922 9 39.15 -1.58071 ( 27.32%) -1.12902 ( 72.68%) -1.25240 10 40.12 -1.56623 ( 29.30%) -1.12176 ( 70.70%) -1.25201 11 48.28 -1.45698 ( 46.50%) -1.06693 ( 53.50%) -1.24830 12 57.77 -1.35125 ( 64.05%) -1.01378 ( 35.95%) -1.22992 13 65.20 -1.28008 ( 74.30%) -0.97794 ( 25.70%) -1.20242 14 79.87 -1.16099 ( 86.69%) -0.91778 ( 13.31%) -1.12861 15 86.29 -1.11583 ( 89.87%) -0.89490 ( 10.13%) -1.09344 16 96.00 -1.05366 ( 93.14%) -0.86331 ( 6.86%) -1.04062 17 104.80 -1.00268 ( 95.07%) -0.83732 ( 4.93%) -0.99454 18 119.40 -0.92728 ( 97.02%) -0.79869 ( 2.98%) -0.92345 19 123.98 -0.90559 ( 97.42%) -0.78753 ( 2.58%) -0.90254 20 136.95 -0.84855 ( 98.25%) -0.75806 ( 1.75%) -0.84697 21 143.74 -0.82096 ( 98.56%) -0.74373 ( 1.44%) -0.81985 22 156.28 -0.77348 ( 98.96%) -0.71894 ( 1.04%) -0.77292 23 158.44 -0.76575 ( 99.02%) -0.71488 ( 0.98%) -0.76525 24 163.41 -0.74836 ( 99.13%) -0.70574 ( 0.87%) -0.74798 25 168.23 -0.73202 ( 99.23%) -0.69712 ( 0.77%) -0.73175 26 173.47 -0.71484 ( 99.31%) -0.68804 ( 0.69%) -0.71466 27 178.65 -0.69839 ( 99.39%) -0.67930 ( 0.61%) -0.69828 28 180.04 -0.69409 ( 99.41%) -0.67701 ( 0.59%) -0.69399 29 198.60 -0.63984 ( 99.60%) -0.64795 ( 0.40%) -0.63987 30 199.40 -0.63764 ( 99.61%) -0.64677 ( 0.39%) -0.63768 31 206.13 -0.61945 ( 99.66%) -0.63692 ( 0.34%) -0.61951 32 213.13 -0.60127 ( 99.70%) -0.62703 ( 0.30%) -0.60135 33 218.87 -0.58689 ( 99.73%) -0.61916 ( 0.27%) -0.58698 34 229.46 -0.56145 ( 99.78%) -0.60516 ( 0.22%) -0.56155 35 246.02 -0.52441 ( 99.83%) -0.58451 ( 0.17%) -0.52451 36 254.74 -0.50613 ( 99.85%) -0.57420 ( 0.15%) -0.50623 37 256.69 -0.50214 ( 99.86%) -0.57195 ( 0.14%) -0.50224 38 268.18 -0.47940 ( 99.88%) -0.55897 ( 0.12%) -0.47950 39 271.43 -0.47318 ( 99.88%) -0.55540 ( 0.12%) -0.47328 40 279.28 -0.45858 ( 99.90%) -0.54696 ( 0.10%) -0.45867 41 282.08 -0.45348 ( 99.90%) -0.54400 ( 0.10%) -0.45357 42 284.06 -0.44994 ( 99.90%) -0.54193 ( 0.10%) -0.45003 43 287.82 -0.44327 ( 99.91%) -0.53803 ( 0.09%) -0.44335 44 294.35 -0.43197 ( 99.92%) -0.53139 ( 0.08%) -0.43205 45 297.45 -0.42672 ( 99.92%) -0.52828 ( 0.08%) -0.42680 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.189E+23 25693.461 147.462 164.921 ROT 0.153E+09 888.752 2.981 40.436 INT 0.290E+31 26582.213 150.443 205.357 TR 0.254E+29 1481.254 4.968 46.194 TOT 28063.4671 155.4112 251.5508 1052.4884 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.447220E-01 0.571167E+00 0.119520E+00 0.451647E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -127.826748943084 Eh :: ::.................................................:: :: total energy -128.278396063985 Eh :: :: zero point energy 0.526445019444 Eh :: :: G(RRHO) w/o ZPVE -0.074797898543 Eh :: :: G(RRHO) contrib. 0.451647120901 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -128.278396063985 Eh | | TOTAL ENTHALPY -127.707229062967 Eh | | TOTAL FREE ENERGY -127.826748943084 Eh | | GRADIENT NORM 0.000775932467 Eh/α | | HOMO-LUMO GAP 1.175174486975 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:50.404 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 24.141 sec * cpu-time: 0 d, 0 h, 4 min, 44.746 sec * ratio c/w: 11.795 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.233 sec * cpu-time: 0 d, 0 h, 0 min, 2.768 sec * ratio c/w: 11.867 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.876 sec * cpu-time: 0 d, 0 h, 2 min, 22.440 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 11.820 sec * cpu-time: 0 d, 0 h, 2 min, 17.402 sec * ratio c/w: 11.624 speedup