----------------------------------------------------------- | ===================== | | 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 12:27:09.751 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 1111111111111111111122 # atoms in fragment 1/2: 91 3 fragment masses (1/2) : 814.67 16.02 CMA distance (Bohr) : 8.979 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 262 : : # atomic orbitals 261 : : # shells 149 : : # electrons 287 : : 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 -163.3984936 -0.163398E+03 0.668E+00 0.14 0.0 T 2 -161.8147786 0.158371E+01 0.935E+00 0.05 1.0 T 3 -164.6096286 -0.279485E+01 0.297E+00 0.33 1.0 T 4 -164.8276112 -0.217983E+00 0.174E+00 0.26 1.0 T 5 -164.8203381 0.727313E-02 0.181E+00 0.40 1.0 T 6 -164.8657412 -0.454031E-01 0.597E-01 0.34 1.0 T 7 -164.8676671 -0.192591E-02 0.328E-01 0.32 1.0 T 8 -164.8694430 -0.177589E-02 0.159E-01 0.31 1.0 T 9 -164.8697189 -0.275894E-03 0.880E-02 0.32 1.0 T 10 -164.8697063 0.125305E-04 0.649E-02 0.33 1.0 T 11 -164.8697850 -0.787192E-04 0.317E-02 0.33 1.0 T 12 -164.8698195 -0.344763E-04 0.116E-02 0.33 1.0 T 13 -164.8698221 -0.254307E-05 0.734E-03 0.33 1.4 T 14 -164.8698212 0.893303E-06 0.610E-03 0.33 1.7 T 15 -164.8698223 -0.110062E-05 0.259E-03 0.33 4.0 T 16 -164.8698226 -0.304913E-06 0.725E-04 0.33 14.2 T 17 -164.8698226 -0.101909E-07 0.518E-04 0.33 19.9 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7320902 -19.9212 ... ... ... ... 138 2.0000 -0.3938607 -10.7175 139 2.0000 -0.3910387 -10.6407 140 2.0000 -0.3853262 -10.4853 141 2.0000 -0.3562441 -9.6939 142 2.0000 -0.3534239 -9.6172 143 1.9999 -0.3476102 -9.4590 144 0.9983 -0.3294419 -8.9646 (HOMO) 145 0.0017 -0.3173792 -8.6363 (LUMO) 146 0.0000 -0.3138201 -8.5395 147 -0.2979021 -8.1063 148 -0.2751428 -7.4870 149 -0.2662043 -7.2438 ... ... ... 261 1.6856418 45.8686 ------------------------------------------------------------- HL-Gap 0.0120627 Eh 0.3282 eV Fermi-level -0.3309733 Eh -9.0062 eV SCC (total) 0 d, 0 h, 0 min, 0.208 sec SCC setup ... 0 min, 0.002 sec ( 0.908%) Dispersion ... 0 min, 0.002 sec ( 0.757%) classical contributions ... 0 min, 0.000 sec ( 0.080%) integral evaluation ... 0 min, 0.017 sec ( 8.336%) iterations ... 0 min, 0.157 sec ( 75.538%) molecular gradient ... 0 min, 0.029 sec ( 13.893%) printout ... 0 min, 0.001 sec ( 0.474%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.120373700110 Eh :: :: total w/o Gsasa/hb -163.086265675756 Eh :: :: gradient norm 0.088458555705 Eh/a0 :: :: HOMO-LUMO gap 0.328243162901 eV :: ::.................................................:: :: SCC energy -164.869822586730 Eh :: :: -> isotropic ES 0.400277703781 Eh :: :: -> anisotropic ES 0.000258397472 Eh :: :: -> anisotropic XC 0.043722857120 Eh :: :: -> dispersion -0.153834079841 Eh :: :: -> Gsolv -0.067448502382 Eh :: :: -> Gelec -0.033340478028 Eh :: :: -> Gsasa -0.038631904226 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.739835278763 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0952725877265042E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010963 0.011055 0.011257 0.011300 0.011422 0.011484 0.011588 0.011650 0.012139 0.012198 0.012216 Highest eigenvalues 1.994946 2.084260 2.094992 2.098263 2.100185 2.108680 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.8698226 -0.164870E+03 0.303E-04 0.33 0.0 T 2 -164.8698226 0.676323E-09 0.548E-04 0.33 18.8 T 3 -164.8698226 -0.369641E-08 0.114E-04 0.33 90.8 T SCC iter. ... 0 min, 0.027 sec gradient ... 0 min, 0.029 sec * total energy : -163.1203737 Eh change -0.8363799E-08 Eh gradient norm : 0.0884589 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4263343 α lambda -0.2014037E-01 maximum displ.: 0.1090984 α in ANC's #55, #59, #77, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.9526747 -0.164953E+03 0.225E-01 0.33 0.0 T 2 -164.9493237 0.335097E-02 0.299E-01 0.34 1.0 T 3 -164.9540231 -0.469939E-02 0.137E-01 0.32 1.0 T 4 -164.9542894 -0.266314E-03 0.116E-01 0.32 1.0 T 5 -164.9543095 -0.200582E-04 0.342E-02 0.31 1.0 T 6 -164.9543336 -0.241429E-04 0.116E-02 0.32 1.0 T 7 -164.9543355 -0.190314E-05 0.675E-03 0.32 1.5 T 8 -164.9543359 -0.381117E-06 0.373E-03 0.32 2.8 T 9 -164.9543359 -0.103458E-07 0.293E-03 0.32 3.5 T 10 -164.9543361 -0.159066E-06 0.831E-04 0.32 12.4 T 11 -164.9543361 -0.597896E-08 0.368E-04 0.32 28.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -163.1352210 Eh change -0.1484731E-01 Eh gradient norm : 0.0406063 Eh/α predicted -0.1190341E-01 ( -19.83%) displ. norm : 0.5203756 α lambda -0.1097860E-01 maximum displ.: 0.1451053 α in ANC's #16, #37, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.0094591 -0.165009E+03 0.243E-01 0.33 0.0 T 2 -165.0039167 0.554243E-02 0.411E-01 0.34 1.0 T 3 -165.0118826 -0.796587E-02 0.143E-01 0.32 1.0 T 4 -165.0119611 -0.785561E-04 0.831E-02 0.32 1.0 T 5 -165.0119577 0.341465E-05 0.280E-02 0.31 1.0 T 6 -165.0119762 -0.184496E-04 0.121E-02 0.31 1.0 T 7 -165.0119797 -0.353875E-05 0.668E-03 0.31 1.5 T 8 -165.0119795 0.194067E-06 0.447E-03 0.31 2.3 T 9 -165.0119799 -0.353982E-06 0.188E-03 0.31 5.5 T 10 -165.0119801 -0.227728E-06 0.891E-04 0.31 11.6 T 11 -165.0119801 -0.305584E-07 0.373E-04 0.31 27.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1423365 Eh change -0.7115509E-02 Eh gradient norm : 0.0208565 Eh/α predicted -0.6975754E-02 ( -1.96%) displ. norm : 0.5218847 α lambda -0.4847649E-02 maximum displ.: 0.1908693 α in ANC's #16, #7, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.0244867 -0.165024E+03 0.163E-01 0.33 0.0 T 2 -165.0235482 0.938419E-03 0.178E-01 0.35 1.0 T 3 -165.0249909 -0.144262E-02 0.761E-02 0.33 1.0 T 4 -165.0250274 -0.365655E-04 0.116E-01 0.33 1.0 T 5 -165.0251413 -0.113866E-03 0.176E-02 0.32 1.0 T 6 -165.0251529 -0.116315E-04 0.924E-03 0.33 1.1 T 7 -165.0251551 -0.216733E-05 0.464E-03 0.33 2.2 T 8 -165.0251551 -0.371876E-07 0.331E-03 0.33 3.1 T 9 -165.0251553 -0.153802E-06 0.113E-03 0.33 9.1 T 10 -165.0251553 -0.439369E-07 0.611E-04 0.33 16.9 T 11 -165.0251553 -0.186799E-07 0.347E-04 0.33 29.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -163.1440927 Eh change -0.1756221E-02 Eh gradient norm : 0.0363367 Eh/α predicted -0.3083981E-02 ( 75.60%) displ. norm : 0.4679076 α lambda -0.5566135E-02 maximum displ.: 0.1767583 α in ANC's #37, #16, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.0255745 -0.165026E+03 0.256E-01 0.35 0.0 T 2 -165.0245931 0.981354E-03 0.374E-01 0.37 1.0 T 3 -165.0261019 -0.150881E-02 0.883E-02 0.36 1.0 T 4 -165.0261247 -0.227217E-04 0.828E-02 0.36 1.0 T 5 -165.0261418 -0.171656E-04 0.159E-02 0.36 1.0 T 6 -165.0261484 -0.655339E-05 0.688E-03 0.36 1.5 T 7 -165.0261497 -0.135252E-05 0.415E-03 0.36 2.5 T 8 -165.0261498 -0.346429E-07 0.279E-03 0.36 3.7 T 9 -165.0261498 -0.754392E-07 0.114E-03 0.36 9.0 T 10 -165.0261498 -0.125125E-07 0.607E-04 0.36 17.0 T 11 -165.0261498 -0.275597E-08 0.421E-04 0.36 24.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1470863 Eh change -0.2993522E-02 Eh gradient norm : 0.0201849 Eh/α predicted -0.3392393E-02 ( 13.32%) displ. norm : 0.3327121 α lambda -0.1852841E-02 maximum displ.: 0.1534239 α in ANC's #16, #22, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.0248980 -0.165025E+03 0.103E-01 0.39 0.0 T 2 -165.0248713 0.266931E-04 0.139E-01 0.40 1.0 T 3 -165.0249522 -0.808814E-04 0.309E-02 0.40 1.0 T 4 -165.0249438 0.837288E-05 0.356E-02 0.40 1.0 T 5 -165.0249536 -0.979031E-05 0.906E-03 0.40 1.1 T 6 -165.0249544 -0.730535E-06 0.337E-03 0.40 3.1 T 7 -165.0249546 -0.258237E-06 0.182E-03 0.40 5.7 T 8 -165.0249546 -0.214013E-07 0.948E-04 0.40 10.9 T 9 -165.0249546 -0.970570E-08 0.870E-04 0.40 11.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -163.1485830 Eh change -0.1496780E-02 Eh gradient norm : 0.0126544 Eh/α predicted -0.1028979E-02 ( -31.25%) displ. norm : 0.5542851 α lambda -0.2187343E-02 maximum displ.: 0.2620513 α in ANC's #16, #22, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.0224183 -0.165022E+03 0.136E-01 0.44 0.0 T 2 -165.0224062 0.120965E-04 0.166E-01 0.46 1.0 T 3 -165.0225343 -0.128064E-03 0.552E-02 0.45 1.0 T 4 -165.0225269 0.742999E-05 0.504E-02 0.45 1.0 T 5 -165.0225392 -0.123523E-04 0.197E-02 0.45 1.0 T 6 -165.0225428 -0.353715E-05 0.454E-03 0.45 2.3 T 7 -165.0225431 -0.341065E-06 0.361E-03 0.45 2.9 T 8 -165.0225432 -0.110673E-06 0.174E-03 0.45 5.9 T 9 -165.0225432 -0.155551E-07 0.125E-03 0.45 8.3 T 10 -165.0225432 -0.105793E-07 0.380E-04 0.45 27.1 T 11 -165.0225432 -0.585231E-09 0.327E-04 0.45 31.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1501231 Eh change -0.1540024E-02 Eh gradient norm : 0.0120201 Eh/α predicted -0.1429682E-02 ( -7.16%) displ. norm : 0.4279415 α lambda -0.1035475E-02 maximum displ.: 0.2058944 α in ANC's #16, #8, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.0240780 -0.165024E+03 0.938E-02 0.48 0.0 T 2 -165.0240591 0.188639E-04 0.113E-01 0.49 1.0 T 3 -165.0241342 -0.750929E-04 0.383E-02 0.49 1.0 T 4 -165.0241249 0.938613E-05 0.431E-02 0.49 1.0 T 5 -165.0241383 -0.134479E-04 0.959E-03 0.49 1.1 T 6 -165.0241402 -0.194569E-05 0.369E-03 0.49 2.8 T 7 -165.0241404 -0.175612E-06 0.275E-03 0.49 3.7 T 8 -165.0241405 -0.366882E-07 0.128E-03 0.49 8.1 T 9 -165.0241405 -0.188763E-07 0.640E-04 0.49 16.1 T 10 -165.0241405 -0.177874E-08 0.388E-04 0.49 26.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -163.1508636 Eh change -0.7405688E-03 Eh gradient norm : 0.0094361 Eh/α predicted -0.6125543E-03 ( -17.29%) displ. norm : 0.4296025 α lambda -0.7509543E-03 maximum displ.: 0.1917997 α in ANC's #16, #8, #24, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.0247357 -0.165025E+03 0.982E-02 0.51 0.0 T 2 -165.0246864 0.492746E-04 0.123E-01 0.52 1.0 T 3 -165.0247984 -0.112007E-03 0.402E-02 0.51 1.0 T 4 -165.0247921 0.629935E-05 0.453E-02 0.51 1.0 T 5 -165.0248029 -0.107851E-04 0.987E-03 0.51 1.0 T 6 -165.0248047 -0.183973E-05 0.319E-03 0.51 3.2 T 7 -165.0248048 -0.515670E-07 0.237E-03 0.51 4.4 T 8 -165.0248048 -0.163384E-07 0.810E-04 0.51 12.7 T 9 -165.0248048 -0.886533E-08 0.576E-04 0.51 17.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -163.1513612 Eh change -0.4975516E-03 Eh gradient norm : 0.0113511 Eh/α predicted -0.4447753E-03 ( -10.61%) displ. norm : 0.3832442 α lambda -0.7200501E-03 maximum displ.: 0.1302526 α in ANC's #6, #16, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.0282061 -0.165028E+03 0.785E-02 0.52 0.0 T 2 -165.0281892 0.168579E-04 0.948E-02 0.52 1.0 T 3 -165.0282317 -0.424885E-04 0.363E-02 0.52 1.0 T 4 -165.0282275 0.422680E-05 0.270E-02 0.52 1.0 T 5 -165.0282348 -0.733996E-05 0.750E-03 0.52 1.4 T 6 -165.0282356 -0.751850E-06 0.311E-03 0.52 3.3 T 7 -165.0282357 -0.755235E-07 0.184E-03 0.52 5.6 T 8 -165.0282357 -0.255957E-07 0.951E-04 0.52 10.8 T 9 -165.0282357 -0.524471E-08 0.590E-04 0.52 17.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -163.1517331 Eh change -0.3719281E-03 Eh gradient norm : 0.0098752 Eh/α predicted -0.4129065E-03 ( 11.02%) displ. norm : 0.2846893 α lambda -0.3869137E-03 maximum displ.: 0.1141655 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.0265648 -0.165027E+03 0.618E-02 0.53 0.0 T 2 -165.0265353 0.295443E-04 0.797E-02 0.54 1.0 T 3 -165.0266056 -0.703770E-04 0.301E-02 0.53 1.0 T 4 -165.0266020 0.362262E-05 0.264E-02 0.53 1.0 T 5 -165.0266082 -0.616764E-05 0.914E-03 0.53 1.1 T 6 -165.0266092 -0.105315E-05 0.225E-03 0.53 4.6 T 7 -165.0266093 -0.391225E-07 0.139E-03 0.53 7.4 T 8 -165.0266093 -0.195052E-07 0.582E-04 0.53 17.7 T 9 -165.0266093 0.697753E-10 0.435E-04 0.53 23.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -163.1520140 Eh change -0.2808475E-03 Eh gradient norm : 0.0055670 Eh/α predicted -0.2091427E-03 ( -25.53%) displ. norm : 0.3678843 α lambda -0.4604948E-03 maximum displ.: 0.1836722 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.0249380 -0.165025E+03 0.716E-02 0.53 0.0 T 2 -165.0249340 0.399942E-05 0.814E-02 0.54 1.0 T 3 -165.0249724 -0.383702E-04 0.397E-02 0.54 1.0 T 4 -165.0249685 0.388433E-05 0.249E-02 0.54 1.0 T 5 -165.0249766 -0.811943E-05 0.732E-03 0.54 1.4 T 6 -165.0249773 -0.662197E-06 0.223E-03 0.54 4.6 T 7 -165.0249772 0.529270E-07 0.212E-03 0.54 4.9 T 8 -165.0249774 -0.138585E-06 0.120E-03 0.54 8.6 T 9 -165.0249774 0.736068E-08 0.620E-04 0.54 16.6 T 10 -165.0249774 -0.152936E-07 0.223E-04 0.54 46.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -163.1523619 Eh change -0.3479008E-03 Eh gradient norm : 0.0086730 Eh/α predicted -0.2614113E-03 ( -24.86%) displ. norm : 0.4498424 α lambda -0.5258124E-03 maximum displ.: 0.2386350 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.0218540 -0.165022E+03 0.903E-02 0.53 0.0 T 2 -165.0218593 -0.532446E-05 0.105E-01 0.54 1.0 T 3 -165.0219153 -0.560613E-04 0.468E-02 0.54 1.0 T 4 -165.0219056 0.973256E-05 0.329E-02 0.54 1.0 T 5 -165.0219213 -0.156526E-04 0.143E-02 0.54 1.0 T 6 -165.0219225 -0.128539E-05 0.366E-03 0.54 2.8 T 7 -165.0219226 -0.459144E-07 0.317E-03 0.54 3.3 T 8 -165.0219226 -0.574198E-07 0.134E-03 0.54 7.7 T 9 -165.0219227 -0.180480E-07 0.749E-04 0.54 13.8 T 10 -165.0219227 -0.448381E-08 0.372E-04 0.54 27.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -163.1527673 Eh change -0.4054327E-03 Eh gradient norm : 0.0103149 Eh/α predicted -0.3161104E-03 ( -22.03%) displ. norm : 0.5438743 α lambda -0.6119177E-03 maximum displ.: 0.2947890 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.0195619 -0.165020E+03 0.106E-01 0.54 0.0 T 2 -165.0196118 -0.498937E-04 0.105E-01 0.54 1.0 T 3 -165.0197003 -0.884600E-04 0.616E-02 0.54 1.0 T 4 -165.0196873 0.130036E-04 0.395E-02 0.54 1.0 T 5 -165.0197139 -0.266638E-04 0.209E-02 0.54 1.0 T 6 -165.0197159 -0.190817E-05 0.408E-03 0.54 2.5 T 7 -165.0197161 -0.216742E-06 0.398E-03 0.54 2.6 T 8 -165.0197163 -0.181546E-06 0.181E-03 0.54 5.7 T 9 -165.0197163 -0.267990E-07 0.840E-04 0.54 12.3 T 10 -165.0197163 -0.130085E-07 0.487E-04 0.54 21.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -163.1533047 Eh change -0.5373805E-03 Eh gradient norm : 0.0119406 Eh/α predicted -0.3964657E-03 ( -26.22%) displ. norm : 0.7003732 α lambda -0.1005792E-02 maximum displ.: 0.3845073 α in ANC's #3, #8, #17, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.0176926 -0.165018E+03 0.147E-01 0.54 0.0 T 2 -165.0178854 -0.192786E-03 0.123E-01 0.52 1.0 T 3 -165.0181759 -0.290454E-03 0.103E-01 0.53 1.0 T 4 -165.0182172 -0.413265E-04 0.579E-02 0.53 1.0 T 5 -165.0182603 -0.431013E-04 0.289E-02 0.53 1.0 T 6 -165.0182732 -0.129023E-04 0.777E-03 0.53 1.3 T 7 -165.0182739 -0.736192E-06 0.621E-03 0.53 1.7 T 8 -165.0182747 -0.770956E-06 0.273E-03 0.53 3.8 T 9 -165.0182747 -0.371527E-07 0.135E-03 0.53 7.6 T 10 -165.0182748 -0.332257E-07 0.789E-04 0.53 13.1 T 11 -165.0182748 -0.200706E-07 0.666E-04 0.53 15.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -163.1542644 Eh change -0.9597017E-03 Eh gradient norm : 0.0148697 Eh/α predicted -0.7495801E-03 ( -21.89%) displ. norm : 0.7682754 α lambda -0.1704103E-02 maximum displ.: 0.4072082 α in ANC's #3, #17, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.0200026 -0.165020E+03 0.208E-01 0.54 0.0 T 2 -165.0208570 -0.854409E-03 0.121E-01 0.51 1.0 T 3 -165.0213280 -0.470920E-03 0.127E-01 0.53 1.0 T 4 -165.0218435 -0.515517E-03 0.867E-02 0.53 1.0 T 5 -165.0218460 -0.250483E-05 0.354E-02 0.52 1.0 T 6 -165.0218949 -0.488864E-04 0.147E-02 0.52 1.0 T 7 -165.0219038 -0.888983E-05 0.708E-03 0.52 1.5 T 8 -165.0219054 -0.161863E-05 0.478E-03 0.52 2.2 T 9 -165.0219061 -0.700022E-06 0.241E-03 0.52 4.3 T 10 -165.0219061 -0.392040E-07 0.131E-03 0.52 7.9 T 11 -165.0219061 -0.271530E-07 0.992E-04 0.52 10.4 T 12 -165.0219062 -0.131055E-07 0.353E-04 0.52 29.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.029 sec * total energy : -163.1558096 Eh change -0.1545250E-02 Eh gradient norm : 0.0267381 Eh/α predicted -0.1354984E-02 ( -12.31%) displ. norm : 0.7686354 α lambda -0.2153588E-02 maximum displ.: 0.3706604 α in ANC's #3, #17, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.0160436 -0.165016E+03 0.291E-01 0.54 0.0 T 2 -165.0186822 -0.263860E-02 0.203E-01 0.50 1.0 T 3 -165.0199565 -0.127431E-02 0.128E-01 0.53 1.0 T 4 -165.0203171 -0.360583E-03 0.679E-02 0.52 1.0 T 5 -165.0201713 0.145779E-03 0.916E-02 0.52 1.0 T 6 -165.0204120 -0.240688E-03 0.166E-02 0.52 1.0 T 7 -165.0204159 -0.386335E-05 0.106E-02 0.52 1.0 T 8 -165.0204200 -0.414282E-05 0.734E-03 0.52 1.4 T 9 -165.0204204 -0.375056E-06 0.391E-03 0.52 2.6 T 10 -165.0204208 -0.441464E-06 0.183E-03 0.52 5.6 T 11 -165.0204209 -0.568176E-07 0.140E-03 0.52 7.4 T 12 -165.0204209 -0.214113E-07 0.526E-04 0.52 19.6 T 13 -165.0204209 -0.336701E-08 0.304E-04 0.52 34.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.029 sec * total energy : -163.1576176 Eh change -0.1807982E-02 Eh gradient norm : 0.0410117 Eh/α predicted -0.1712975E-02 ( -5.25%) displ. norm : 0.4349177 α lambda -0.2064221E-02 maximum displ.: 0.1453357 α in ANC's #17, #3, #34, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.0267522 -0.165027E+03 0.228E-01 0.55 0.0 T 2 -165.0283671 -0.161486E-02 0.223E-01 0.52 1.0 T 3 -165.0293385 -0.971405E-03 0.920E-02 0.53 1.0 T 4 -165.0294302 -0.916905E-04 0.446E-02 0.54 1.0 T 5 -165.0293873 0.429039E-04 0.580E-02 0.53 1.0 T 6 -165.0294516 -0.643012E-04 0.149E-02 0.53 1.0 T 7 -165.0294524 -0.809205E-06 0.886E-03 0.53 1.2 T 8 -165.0294556 -0.323161E-05 0.452E-03 0.53 2.3 T 9 -165.0294559 -0.282789E-06 0.275E-03 0.53 3.7 T 10 -165.0294561 -0.186985E-06 0.169E-03 0.53 6.1 T 11 -165.0294561 -0.315887E-07 0.117E-03 0.53 8.8 T 12 -165.0294561 -0.121793E-07 0.427E-04 0.53 24.2 T 13 -165.0294562 -0.666415E-08 0.276E-04 0.53 37.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.029 sec * total energy : -163.1587855 Eh change -0.1167863E-02 Eh gradient norm : 0.0434695 Eh/α predicted -0.1227343E-02 ( 5.09%) displ. norm : 0.6611934 α lambda -0.3569985E-02 maximum displ.: 0.2937295 α in ANC's #3, #8, #17, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.0160804 -0.165016E+03 0.238E-01 0.54 0.0 T 2 -165.0178358 -0.175536E-02 0.235E-01 0.53 1.0 T 3 -165.0186584 -0.822627E-03 0.114E-01 0.53 1.0 T 4 -165.0187563 -0.979040E-04 0.806E-02 0.54 1.0 T 5 -165.0187756 -0.192395E-04 0.645E-02 0.53 1.0 T 6 -165.0187872 -0.116825E-04 0.141E-02 0.53 1.0 T 7 -165.0187896 -0.233153E-05 0.124E-02 0.53 1.0 T 8 -165.0187942 -0.462153E-05 0.597E-03 0.53 1.7 T 9 -165.0187946 -0.418790E-06 0.275E-03 0.53 3.8 T 10 -165.0187947 -0.717593E-07 0.238E-03 0.53 4.3 T 11 -165.0187949 -0.167593E-06 0.919E-04 0.53 11.2 T 12 -165.0187949 -0.109254E-07 0.402E-04 0.53 25.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.029 sec * total energy : -163.1610739 Eh change -0.2288379E-02 Eh gradient norm : 0.0370437 Eh/α predicted -0.2565358E-02 ( 12.10%) displ. norm : 0.4283274 α lambda -0.5192818E-02 maximum displ.: 0.1466378 α in ANC's #17, #23, #45, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.0051000 -0.165005E+03 0.233E-01 0.50 0.0 T 2 -165.0059014 -0.801390E-03 0.264E-01 0.56 1.0 T 3 -165.0067074 -0.806045E-03 0.136E-01 0.53 1.0 T 4 -165.0067023 0.508263E-05 0.670E-02 0.51 1.0 T 5 -165.0067736 -0.712566E-04 0.375E-02 0.53 1.0 T 6 -165.0067841 -0.104898E-04 0.228E-02 0.53 1.0 T 7 -165.0067891 -0.504818E-05 0.119E-02 0.52 1.0 T 8 -165.0067916 -0.250258E-05 0.527E-03 0.52 2.0 T 9 -165.0067918 -0.192667E-06 0.194E-03 0.52 5.3 T 10 -165.0067918 -0.736910E-08 0.157E-03 0.52 6.6 T 11 -165.0067919 -0.296721E-07 0.793E-04 0.52 13.0 T 12 -165.0067919 -0.580195E-08 0.334E-04 0.52 30.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.030 sec * total energy : -163.1612741 Eh change -0.2002720E-03 Eh gradient norm : 0.0397349 Eh/α predicted -0.3072757E-02 (1434.29%) displ. norm : 0.4243400 α lambda -0.4357119E-02 maximum displ.: 0.2353624 α in ANC's #3, #17, #8, ... * RMSD in coord.: 0.6948223 α energy gain -0.4090043E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1261938054073332E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011268 0.011504 0.011623 0.011785 0.011917 0.011954 0.012128 0.012369 0.012586 0.012780 0.013014 Highest eigenvalues 2.078654 2.114473 2.152161 2.172227 2.173148 2.175009 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.0075725 -0.165008E+03 0.141E-01 0.54 0.0 T 2 -165.0082591 -0.686529E-03 0.115E-01 0.51 1.0 T 3 -165.0083965 -0.137468E-03 0.881E-02 0.52 1.0 T 4 -165.0084218 -0.253096E-04 0.400E-02 0.52 1.0 T 5 -165.0084293 -0.751084E-05 0.269E-02 0.52 1.0 T 6 -165.0084344 -0.503478E-05 0.947E-03 0.52 1.1 T 7 -165.0084351 -0.696595E-06 0.443E-03 0.52 2.3 T 8 -165.0084353 -0.227708E-06 0.196E-03 0.52 5.3 T 9 -165.0084354 -0.134119E-06 0.119E-03 0.52 8.7 T 10 -165.0084354 -0.164323E-08 0.620E-04 0.52 16.6 T 11 -165.0084355 -0.753928E-08 0.440E-04 0.52 23.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -163.1636601 Eh change -0.2386010E-02 Eh gradient norm : 0.0179355 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2312491 α lambda -0.1697936E-02 maximum displ.: 0.1055541 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.0167324 -0.165017E+03 0.663E-02 0.52 0.0 T 2 -165.0167354 -0.298206E-05 0.797E-02 0.52 1.0 T 3 -165.0167606 -0.251966E-04 0.352E-02 0.52 1.0 T 4 -165.0167558 0.482312E-05 0.179E-02 0.52 1.0 T 5 -165.0167622 -0.642254E-05 0.130E-02 0.52 1.0 T 6 -165.0167640 -0.181582E-05 0.240E-03 0.52 4.3 T 7 -165.0167642 -0.120612E-06 0.185E-03 0.52 5.6 T 8 -165.0167642 -0.907178E-08 0.123E-03 0.52 8.4 T 9 -165.0167642 -0.126293E-07 0.497E-04 0.52 20.7 T 10 -165.0167642 -0.398754E-08 0.353E-04 0.52 29.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -163.1645871 Eh change -0.9269373E-03 Eh gradient norm : 0.0115206 Eh/α predicted -0.8943820E-03 ( -3.51%) displ. norm : 0.2387547 α lambda -0.9115144E-03 maximum displ.: 0.0902256 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.0229765 -0.165023E+03 0.723E-02 0.52 0.0 T 2 -165.0229578 0.186124E-04 0.900E-02 0.51 1.0 T 3 -165.0230120 -0.541796E-04 0.327E-02 0.52 1.0 T 4 -165.0230136 -0.157253E-05 0.263E-02 0.52 1.0 T 5 -165.0230154 -0.184282E-05 0.102E-02 0.52 1.0 T 6 -165.0230163 -0.893134E-06 0.399E-03 0.52 2.6 T 7 -165.0230164 -0.106416E-06 0.196E-03 0.52 5.3 T 8 -165.0230165 -0.414871E-07 0.113E-03 0.52 9.1 T 9 -165.0230165 -0.137527E-07 0.595E-04 0.52 17.3 T 10 -165.0230165 -0.251038E-08 0.404E-04 0.52 25.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -163.1652254 Eh change -0.6383112E-03 Eh gradient norm : 0.0089692 Eh/α predicted -0.4817389E-03 ( -24.53%) displ. norm : 0.4137271 α lambda -0.9921618E-03 maximum displ.: 0.1759712 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.0230971 -0.165023E+03 0.664E-02 0.52 0.0 T 2 -165.0231135 -0.163933E-04 0.511E-02 0.51 1.0 T 3 -165.0231234 -0.986790E-05 0.348E-02 0.52 1.0 T 4 -165.0231232 0.167076E-06 0.341E-02 0.52 1.0 T 5 -165.0231286 -0.536969E-05 0.774E-03 0.51 1.3 T 6 -165.0231288 -0.247275E-06 0.596E-03 0.51 1.7 T 7 -165.0231292 -0.390005E-06 0.160E-03 0.52 6.4 T 8 -165.0231293 -0.370559E-07 0.104E-03 0.52 9.9 T 9 -165.0231293 -0.425297E-08 0.592E-04 0.51 17.4 T 10 -165.0231293 -0.329541E-08 0.358E-04 0.52 28.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.030 sec * total energy : -163.1659608 Eh change -0.7354446E-03 Eh gradient norm : 0.0112764 Eh/α predicted -0.5809954E-03 ( -21.00%) displ. norm : 0.5329028 α lambda -0.1015880E-02 maximum displ.: 0.2328407 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.0192411 -0.165019E+03 0.758E-02 0.52 0.0 T 2 -165.0192407 0.413776E-06 0.791E-02 0.51 1.0 T 3 -165.0192805 -0.398299E-04 0.548E-02 0.52 1.0 T 4 -165.0192861 -0.555935E-05 0.320E-02 0.52 1.0 T 5 -165.0192903 -0.425303E-05 0.110E-02 0.51 1.0 T 6 -165.0192914 -0.111923E-05 0.690E-03 0.51 1.5 T 7 -165.0192919 -0.513413E-06 0.299E-03 0.52 3.4 T 8 -165.0192920 -0.770742E-07 0.163E-03 0.51 6.3 T 9 -165.0192920 -0.170616E-07 0.683E-04 0.51 15.1 T 10 -165.0192920 -0.984812E-08 0.536E-04 0.51 19.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -163.1667204 Eh change -0.7595596E-03 Eh gradient norm : 0.0125661 Eh/α predicted -0.6521919E-03 ( -14.14%) displ. norm : 0.5633315 α lambda -0.9025820E-03 maximum displ.: 0.2603751 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.0144495 -0.165014E+03 0.808E-02 0.52 0.0 T 2 -165.0144606 -0.111216E-04 0.878E-02 0.51 1.0 T 3 -165.0144922 -0.316097E-04 0.399E-02 0.51 1.0 T 4 -165.0144915 0.718450E-06 0.277E-02 0.52 1.0 T 5 -165.0144960 -0.449634E-05 0.885E-03 0.51 1.2 T 6 -165.0144966 -0.602644E-06 0.505E-03 0.51 2.0 T 7 -165.0144968 -0.172886E-06 0.266E-03 0.51 3.9 T 8 -165.0144968 -0.415263E-07 0.120E-03 0.51 8.6 T 9 -165.0144968 -0.752220E-08 0.585E-04 0.51 17.6 T 10 -165.0144968 -0.313440E-08 0.454E-04 0.51 22.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.030 sec * total energy : -163.1674451 Eh change -0.7246703E-03 Eh gradient norm : 0.0098649 Eh/α predicted -0.5945066E-03 ( -17.96%) displ. norm : 0.5999267 α lambda -0.9325945E-03 maximum displ.: 0.2966827 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.0142363 -0.165014E+03 0.861E-02 0.52 0.0 T 2 -165.0142363 0.451250E-07 0.107E-01 0.51 1.0 T 3 -165.0142927 -0.563641E-04 0.386E-02 0.51 1.0 T 4 -165.0142905 0.215367E-05 0.339E-02 0.51 1.0 T 5 -165.0142956 -0.507809E-05 0.868E-03 0.51 1.2 T 6 -165.0142964 -0.843106E-06 0.647E-03 0.51 1.6 T 7 -165.0142968 -0.405583E-06 0.336E-03 0.51 3.1 T 8 -165.0142969 -0.589361E-07 0.142E-03 0.51 7.3 T 9 -165.0142969 -0.162851E-07 0.937E-04 0.51 11.0 T 10 -165.0142969 -0.396230E-08 0.698E-04 0.51 14.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -163.1681966 Eh change -0.7515170E-03 Eh gradient norm : 0.0107673 Eh/α predicted -0.6341242E-03 ( -15.62%) displ. norm : 0.6297369 α lambda -0.8567749E-03 maximum displ.: 0.3111098 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.0153249 -0.165015E+03 0.822E-02 0.52 0.0 T 2 -165.0153350 -0.100952E-04 0.981E-02 0.51 1.0 T 3 -165.0153842 -0.492104E-04 0.378E-02 0.51 1.0 T 4 -165.0153776 0.660626E-05 0.292E-02 0.51 1.0 T 5 -165.0153871 -0.951352E-05 0.135E-02 0.51 1.0 T 6 -165.0153884 -0.133864E-05 0.625E-03 0.51 1.7 T 7 -165.0153886 -0.141155E-06 0.243E-03 0.51 4.2 T 8 -165.0153886 -0.369429E-07 0.160E-03 0.51 6.5 T 9 -165.0153887 -0.269625E-07 0.103E-03 0.51 10.0 T 10 -165.0153887 -0.127248E-07 0.589E-04 0.51 17.5 T 11 -165.0153887 -0.112018E-08 0.218E-04 0.51 47.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1689225 Eh change -0.7258836E-03 Eh gradient norm : 0.0092932 Eh/α predicted -0.5982730E-03 ( -17.58%) displ. norm : 0.6727589 α lambda -0.8663568E-03 maximum displ.: 0.3403692 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.0182554 -0.165018E+03 0.868E-02 0.51 0.0 T 2 -165.0182618 -0.645582E-05 0.105E-01 0.50 1.0 T 3 -165.0183230 -0.612235E-04 0.389E-02 0.50 1.0 T 4 -165.0183136 0.946956E-05 0.319E-02 0.51 1.0 T 5 -165.0183258 -0.122030E-04 0.123E-02 0.50 1.0 T 6 -165.0183270 -0.126135E-05 0.668E-03 0.50 1.5 T 7 -165.0183272 -0.211400E-06 0.247E-03 0.50 4.2 T 8 -165.0183273 -0.410688E-07 0.152E-03 0.50 6.8 T 9 -165.0183273 -0.311469E-07 0.102E-03 0.50 10.1 T 10 -165.0183273 -0.158522E-07 0.543E-04 0.50 19.0 T 11 -165.0183273 -0.788020E-09 0.283E-04 0.50 36.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -163.1696490 Eh change -0.7265852E-03 Eh gradient norm : 0.0087449 Eh/α predicted -0.6292410E-03 ( -13.40%) displ. norm : 0.7139012 α lambda -0.7478883E-03 maximum displ.: 0.3605317 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.0172998 -0.165017E+03 0.894E-02 0.50 0.0 T 2 -165.0173121 -0.123228E-04 0.103E-01 0.49 1.0 T 3 -165.0173695 -0.573287E-04 0.426E-02 0.49 1.0 T 4 -165.0173598 0.961205E-05 0.331E-02 0.50 1.0 T 5 -165.0173732 -0.133777E-04 0.117E-02 0.50 1.0 T 6 -165.0173742 -0.980848E-06 0.698E-03 0.49 1.5 T 7 -165.0173745 -0.280828E-06 0.269E-03 0.49 3.8 T 8 -165.0173745 -0.525738E-07 0.162E-03 0.49 6.4 T 9 -165.0173746 -0.310617E-07 0.106E-03 0.49 9.7 T 10 -165.0173746 -0.163890E-07 0.612E-04 0.49 16.8 T 11 -165.0173746 -0.123234E-08 0.330E-04 0.49 31.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -163.1702769 Eh change -0.6278438E-03 Eh gradient norm : 0.0067360 Eh/α predicted -0.5645371E-03 ( -10.08%) displ. norm : 0.6845921 α lambda -0.6621162E-03 maximum displ.: 0.3513413 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.0192241 -0.165019E+03 0.887E-02 0.49 0.0 T 2 -165.0192322 -0.809937E-05 0.105E-01 0.48 1.0 T 3 -165.0192869 -0.547040E-04 0.405E-02 0.48 1.0 T 4 -165.0192786 0.829799E-05 0.356E-02 0.49 1.0 T 5 -165.0192904 -0.118647E-04 0.112E-02 0.48 1.0 T 6 -165.0192913 -0.867455E-06 0.635E-03 0.48 1.6 T 7 -165.0192915 -0.206680E-06 0.273E-03 0.48 3.8 T 8 -165.0192916 -0.578799E-07 0.165E-03 0.48 6.3 T 9 -165.0192916 -0.345821E-07 0.105E-03 0.48 9.8 T 10 -165.0192916 -0.132579E-07 0.566E-04 0.48 18.2 T 11 -165.0192916 -0.144178E-08 0.321E-04 0.48 32.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -163.1708220 Eh change -0.5450819E-03 Eh gradient norm : 0.0096166 Eh/α predicted -0.4862151E-03 ( -10.80%) displ. norm : 0.7158356 α lambda -0.6480207E-03 maximum displ.: 0.3638752 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.0165090 -0.165017E+03 0.903E-02 0.48 0.0 T 2 -165.0165381 -0.290996E-04 0.101E-01 0.47 1.0 T 3 -165.0165907 -0.525681E-04 0.484E-02 0.47 1.0 T 4 -165.0165883 0.235892E-05 0.365E-02 0.47 1.0 T 5 -165.0165959 -0.756458E-05 0.114E-02 0.47 1.0 T 6 -165.0165955 0.359909E-06 0.106E-02 0.47 1.0 T 7 -165.0165973 -0.173920E-05 0.398E-03 0.47 2.6 T 8 -165.0165974 -0.119424E-06 0.160E-03 0.47 6.4 T 9 -165.0165974 -0.165690E-07 0.134E-03 0.47 7.7 T 10 -165.0165974 -0.125585E-07 0.647E-04 0.47 15.9 T 11 -165.0165974 -0.424760E-08 0.332E-04 0.47 31.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -163.1713811 Eh change -0.5591396E-03 Eh gradient norm : 0.0087415 Eh/α predicted -0.4900455E-03 ( -12.36%) displ. norm : 0.6926593 α lambda -0.7523820E-03 maximum displ.: 0.3543493 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.0216627 -0.165022E+03 0.863E-02 0.46 0.0 T 2 -165.0217124 -0.496659E-04 0.785E-02 0.45 1.0 T 3 -165.0217434 -0.310578E-04 0.528E-02 0.46 1.0 T 4 -165.0217472 -0.382273E-05 0.352E-02 0.46 1.0 T 5 -165.0217523 -0.505716E-05 0.127E-02 0.46 1.0 T 6 -165.0217516 0.710394E-06 0.118E-02 0.46 1.0 T 7 -165.0217537 -0.214335E-05 0.320E-03 0.46 3.2 T 8 -165.0217538 -0.685643E-07 0.171E-03 0.46 6.0 T 9 -165.0217538 -0.199246E-07 0.111E-03 0.46 9.3 T 10 -165.0217538 -0.178885E-07 0.558E-04 0.46 18.5 T 11 -165.0217538 -0.125192E-08 0.306E-04 0.46 33.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1719853 Eh change -0.6041830E-03 Eh gradient norm : 0.0095247 Eh/α predicted -0.5566791E-03 ( -7.86%) displ. norm : 0.7730296 α lambda -0.7020378E-03 maximum displ.: 0.4036586 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.0171003 -0.165017E+03 0.970E-02 0.45 0.0 T 2 -165.0171793 -0.790728E-04 0.876E-02 0.44 1.0 T 3 -165.0172145 -0.352181E-04 0.637E-02 0.44 1.0 T 4 -165.0172230 -0.844709E-05 0.374E-02 0.45 1.0 T 5 -165.0172289 -0.588567E-05 0.152E-02 0.44 1.0 T 6 -165.0172277 0.117394E-05 0.145E-02 0.44 1.0 T 7 -165.0172306 -0.293632E-05 0.390E-03 0.44 2.6 T 8 -165.0172308 -0.111975E-06 0.199E-03 0.44 5.2 T 9 -165.0172308 -0.232196E-07 0.132E-03 0.44 7.8 T 10 -165.0172308 -0.295411E-07 0.818E-04 0.44 12.6 T 11 -165.0172308 -0.190437E-08 0.303E-04 0.44 34.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1725926 Eh change -0.6072916E-03 Eh gradient norm : 0.0110465 Eh/α predicted -0.5607796E-03 ( -7.66%) displ. norm : 0.6966081 α lambda -0.7925816E-03 maximum displ.: 0.3703833 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.0194526 -0.165019E+03 0.962E-02 0.44 0.0 T 2 -165.0195543 -0.101662E-03 0.911E-02 0.43 1.0 T 3 -165.0195989 -0.446155E-04 0.614E-02 0.43 1.0 T 4 -165.0196091 -0.101871E-04 0.381E-02 0.43 1.0 T 5 -165.0196145 -0.540854E-05 0.172E-02 0.43 1.0 T 6 -165.0196143 0.162518E-06 0.114E-02 0.43 1.0 T 7 -165.0196162 -0.183828E-05 0.519E-03 0.43 2.0 T 8 -165.0196165 -0.289063E-06 0.192E-03 0.43 5.4 T 9 -165.0196165 0.843329E-09 0.181E-03 0.43 5.7 T 10 -165.0196165 -0.310134E-07 0.762E-04 0.43 13.5 T 11 -165.0196165 -0.500947E-08 0.343E-04 0.43 30.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.030 sec * total energy : -163.1732716 Eh change -0.6789935E-03 Eh gradient norm : 0.0123468 Eh/α predicted -0.5885962E-03 ( -13.31%) displ. norm : 0.6861722 α lambda -0.8887018E-03 maximum displ.: 0.3809308 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.0205692 -0.165021E+03 0.102E-01 0.43 0.0 T 2 -165.0207144 -0.145216E-03 0.880E-02 0.43 1.0 T 3 -165.0207506 -0.362404E-04 0.624E-02 0.43 1.0 T 4 -165.0207660 -0.153633E-04 0.357E-02 0.43 1.0 T 5 -165.0207700 -0.401153E-05 0.203E-02 0.43 1.0 T 6 -165.0207708 -0.758742E-06 0.954E-03 0.43 1.1 T 7 -165.0207719 -0.116385E-05 0.454E-03 0.43 2.3 T 8 -165.0207721 -0.145300E-06 0.242E-03 0.43 4.3 T 9 -165.0207721 -0.513434E-07 0.166E-03 0.43 6.2 T 10 -165.0207722 -0.276702E-07 0.121E-03 0.43 8.5 T 11 -165.0207722 -0.152939E-07 0.424E-04 0.43 24.3 T 12 -165.0207722 -0.185682E-08 0.275E-04 0.43 37.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -163.1740392 Eh change -0.7676465E-03 Eh gradient norm : 0.0154885 Eh/α predicted -0.6535743E-03 ( -14.86%) displ. norm : 0.5566736 α lambda -0.1166481E-02 maximum displ.: 0.3010862 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -165.0298336 -0.165030E+03 0.988E-02 0.44 0.0 T 2 -165.0299867 -0.153103E-03 0.942E-02 0.43 1.0 T 3 -165.0300272 -0.404765E-04 0.616E-02 0.43 1.0 T 4 -165.0300367 -0.956774E-05 0.312E-02 0.43 1.0 T 5 -165.0300417 -0.497688E-05 0.217E-02 0.43 1.0 T 6 -165.0300436 -0.191404E-05 0.816E-03 0.43 1.3 T 7 -165.0300447 -0.111475E-05 0.392E-03 0.43 2.6 T 8 -165.0300447 0.857565E-08 0.245E-03 0.43 4.2 T 9 -165.0300448 -0.488948E-07 0.136E-03 0.43 7.6 T 10 -165.0300448 -0.584111E-07 0.112E-03 0.43 9.2 T 11 -165.0300449 -0.287239E-07 0.600E-04 0.43 17.2 T 12 -165.0300449 -0.330840E-08 0.296E-04 0.43 34.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -163.1748078 Eh change -0.7685623E-03 Eh gradient norm : 0.0200142 Eh/α predicted -0.7639802E-03 ( -0.60%) displ. norm : 0.4778598 α lambda -0.8909211E-03 maximum displ.: 0.2926208 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -165.0240656 -0.165024E+03 0.796E-02 0.43 0.0 T 2 -165.0240981 -0.325776E-04 0.812E-02 0.43 1.0 T 3 -165.0241242 -0.260686E-04 0.418E-02 0.43 1.0 T 4 -165.0241218 0.241082E-05 0.331E-02 0.43 1.0 T 5 -165.0241293 -0.748722E-05 0.120E-02 0.43 1.0 T 6 -165.0241302 -0.956228E-06 0.605E-03 0.43 1.7 T 7 -165.0241305 -0.215883E-06 0.298E-03 0.43 3.5 T 8 -165.0241305 -0.463338E-07 0.198E-03 0.43 5.2 T 9 -165.0241305 -0.304888E-07 0.118E-03 0.43 8.7 T 10 -165.0241306 -0.167797E-07 0.581E-04 0.43 17.7 T 11 -165.0241306 -0.244245E-08 0.313E-04 0.43 32.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -163.1754037 Eh change -0.5959575E-03 Eh gradient norm : 0.0160057 Eh/α predicted -0.5471840E-03 ( -8.18%) displ. norm : 0.2845413 α lambda -0.1013330E-02 maximum displ.: 0.1191053 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -165.0313444 -0.165031E+03 0.739E-02 0.45 0.0 T 2 -165.0313239 0.204800E-04 0.937E-02 0.44 1.0 T 3 -165.0313913 -0.673951E-04 0.354E-02 0.44 1.0 T 4 -165.0313892 0.211042E-05 0.332E-02 0.45 1.0 T 5 -165.0313947 -0.543890E-05 0.985E-03 0.45 1.0 T 6 -165.0313956 -0.951995E-06 0.401E-03 0.44 2.6 T 7 -165.0313961 -0.439095E-06 0.249E-03 0.44 4.1 T 8 -165.0313961 -0.201897E-07 0.128E-03 0.45 8.1 T 9 -165.0313961 -0.174913E-07 0.659E-04 0.44 15.7 T 10 -165.0313961 -0.122763E-07 0.427E-04 0.44 24.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -163.1756799 Eh change -0.2761888E-03 Eh gradient norm : 0.0194798 Eh/α predicted -0.5476850E-03 ( 98.30%) displ. norm : 0.3517972 α lambda -0.7745220E-03 maximum displ.: 0.2086094 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -165.0311177 -0.165031E+03 0.684E-02 0.44 0.0 T 2 -165.0311380 -0.202584E-04 0.851E-02 0.43 1.0 T 3 -165.0311680 -0.299588E-04 0.310E-02 0.44 1.0 T 4 -165.0311670 0.954678E-06 0.265E-02 0.44 1.0 T 5 -165.0311709 -0.387194E-05 0.978E-03 0.44 1.1 T 6 -165.0311704 0.450370E-06 0.775E-03 0.44 1.3 T 7 -165.0311718 -0.132971E-05 0.258E-03 0.44 4.0 T 8 -165.0311718 -0.368538E-07 0.175E-03 0.44 5.9 T 9 -165.0311718 -0.230028E-07 0.963E-04 0.44 10.7 T 10 -165.0311718 -0.157187E-07 0.494E-04 0.44 20.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -163.1760376 Eh change -0.3577060E-03 Eh gradient norm : 0.0103015 Eh/α predicted -0.4351875E-03 ( 21.66%) displ. norm : 0.1507988 α lambda -0.3066391E-03 maximum displ.: 0.0677507 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -165.0307051 -0.165031E+03 0.308E-02 0.43 0.0 T 2 -165.0307159 -0.108530E-04 0.301E-02 0.44 1.0 T 3 -165.0307220 -0.612137E-05 0.169E-02 0.44 1.0 T 4 -165.0307207 0.133152E-05 0.128E-02 0.43 1.0 T 5 -165.0307228 -0.213510E-05 0.666E-03 0.44 1.5 T 6 -165.0307231 -0.271223E-06 0.246E-03 0.44 4.2 T 7 -165.0307232 -0.905100E-07 0.143E-03 0.44 7.2 T 8 -165.0307232 -0.238449E-07 0.864E-04 0.44 11.9 T 9 -165.0307232 -0.982936E-09 0.479E-04 0.44 21.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -163.1761350 Eh change -0.9732546E-04 Eh gradient norm : 0.0104975 Eh/α predicted -0.1568092E-03 ( 61.12%) displ. norm : 0.1076445 α lambda -0.2103891E-03 maximum displ.: 0.0513894 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -165.0285942 -0.165029E+03 0.246E-02 0.44 0.0 T 2 -165.0285973 -0.314332E-05 0.236E-02 0.44 1.0 T 3 -165.0285994 -0.204927E-05 0.130E-02 0.44 1.0 T 4 -165.0285992 0.182650E-06 0.111E-02 0.44 1.0 T 5 -165.0285998 -0.611712E-06 0.369E-03 0.44 2.8 T 6 -165.0285999 -0.747083E-07 0.148E-03 0.44 7.0 T 7 -165.0285999 -0.324240E-07 0.105E-03 0.44 9.9 T 8 -165.0285999 -0.519191E-08 0.295E-04 0.44 34.9 T 9 -165.0285999 -0.799361E-09 0.197E-04 0.44 52.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -163.1762608 Eh change -0.1257860E-03 Eh gradient norm : 0.0045162 Eh/α predicted -0.1064155E-03 ( -15.40%) displ. norm : 0.1837491 α lambda -0.1496866E-03 maximum displ.: 0.1002771 α in ANC's #5, #1, #3, ... * RMSD in coord.: 0.9551640 α energy gain -0.1498662E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0117088190045706E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010212 0.010357 0.010434 0.010583 0.010735 0.010787 0.010878 0.011179 0.011530 0.011759 0.012051 Highest eigenvalues 2.076573 2.150531 2.164210 2.165746 2.175532 2.185744 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -165.0313012 -0.165031E+03 0.345E-02 0.44 0.0 T 2 -165.0313032 -0.194940E-05 0.405E-02 0.45 1.0 T 3 -165.0313101 -0.693702E-05 0.160E-02 0.45 1.0 T 4 -165.0313102 -0.143384E-06 0.148E-02 0.45 1.0 T 5 -165.0313107 -0.515992E-06 0.424E-03 0.45 2.4 T 6 -165.0313108 -0.729212E-07 0.185E-03 0.45 5.6 T 7 -165.0313109 -0.722566E-07 0.148E-03 0.45 7.0 T 8 -165.0313109 -0.200372E-07 0.605E-04 0.45 17.0 T 9 -165.0313109 -0.606235E-09 0.259E-04 0.45 39.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -163.1763553 Eh change -0.9457069E-04 Eh gradient norm : 0.0043039 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0487246 α lambda -0.4450484E-04 maximum displ.: 0.0246555 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -165.0304115 -0.165030E+03 0.103E-02 0.45 0.0 T 2 -165.0304115 -0.186534E-07 0.121E-02 0.45 1.0 T 3 -165.0304122 -0.687727E-06 0.507E-03 0.45 2.0 T 4 -165.0304121 0.140917E-06 0.328E-03 0.45 3.1 T 5 -165.0304123 -0.186819E-06 0.932E-04 0.45 11.1 T 6 -165.0304123 -0.926946E-08 0.433E-04 0.45 23.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.1763933 Eh change -0.3797872E-04 Eh gradient norm : 0.0017186 Eh/α predicted -0.2594575E-04 ( -31.68%) displ. norm : 0.1970911 α lambda -0.8674958E-04 maximum displ.: 0.0912652 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -165.0279562 -0.165028E+03 0.508E-02 0.44 0.0 T 2 -165.0279428 0.134098E-04 0.689E-02 0.45 1.0 T 3 -165.0279711 -0.283360E-04 0.179E-02 0.45 1.0 T 4 -165.0279682 0.296977E-05 0.233E-02 0.44 1.0 T 5 -165.0279720 -0.388150E-05 0.463E-03 0.44 2.2 T 6 -165.0279724 -0.392288E-06 0.222E-03 0.44 4.7 T 7 -165.0279725 -0.220730E-07 0.965E-04 0.44 10.7 T 8 -165.0279725 -0.157310E-07 0.463E-04 0.44 22.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.029 sec * total energy : -163.1764262 Eh change -0.3290999E-04 Eh gradient norm : 0.0067187 Eh/α predicted -0.4413728E-04 ( 34.12%) displ. norm : 0.0822128 α lambda -0.7563923E-04 maximum displ.: 0.0443688 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -165.0283408 -0.165028E+03 0.153E-02 0.45 0.0 T 2 -165.0283395 0.128127E-05 0.153E-02 0.45 1.0 T 3 -165.0283415 -0.204700E-05 0.107E-02 0.45 1.0 T 4 -165.0283415 0.916174E-09 0.777E-03 0.45 1.3 T 5 -165.0283421 -0.533530E-06 0.150E-03 0.45 6.9 T 6 -165.0283421 -0.514763E-07 0.744E-04 0.45 13.9 T 7 -165.0283421 -0.618101E-08 0.505E-04 0.45 20.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.029 sec * total energy : -163.1764793 Eh change -0.5310502E-04 Eh gradient norm : 0.0053599 Eh/α predicted -0.3807969E-04 ( -28.29%) displ. norm : 0.1105509 α lambda -0.7360999E-04 maximum displ.: 0.0541833 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -165.0296477 -0.165030E+03 0.172E-02 0.45 0.0 T 2 -165.0296471 0.654705E-06 0.179E-02 0.45 1.0 T 3 -165.0296492 -0.213885E-05 0.953E-03 0.45 1.1 T 4 -165.0296490 0.160677E-06 0.927E-03 0.45 1.1 T 5 -165.0296495 -0.423180E-06 0.122E-03 0.45 8.5 T 6 -165.0296495 -0.463108E-07 0.679E-04 0.45 15.2 T 7 -165.0296495 -0.121431E-07 0.504E-04 0.45 20.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.029 sec * total energy : -163.1765317 Eh change -0.5235633E-04 Eh gradient norm : 0.0020456 Eh/α predicted -0.3725896E-04 ( -28.84%) displ. norm : 0.1704724 α lambda -0.5569355E-04 maximum displ.: 0.0812824 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -165.0304132 -0.165030E+03 0.257E-02 0.45 0.0 T 2 -165.0304118 0.138843E-05 0.297E-02 0.45 1.0 T 3 -165.0304150 -0.319639E-05 0.117E-02 0.45 1.0 T 4 -165.0304145 0.495928E-06 0.122E-02 0.45 1.0 T 5 -165.0304152 -0.730232E-06 0.133E-03 0.45 7.7 T 6 -165.0304153 -0.477461E-07 0.906E-04 0.45 11.4 T 7 -165.0304153 -0.268381E-08 0.420E-04 0.45 24.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.029 sec * total energy : -163.1765739 Eh change -0.4224676E-04 Eh gradient norm : 0.0022731 Eh/α predicted -0.2865659E-04 ( -32.17%) displ. norm : 0.2414693 α lambda -0.5660513E-04 maximum displ.: 0.1189776 α in ANC's #8, #4, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -165.0305478 -0.165031E+03 0.365E-02 0.45 0.0 T 2 -165.0305443 0.343056E-05 0.436E-02 0.46 1.0 T 3 -165.0305510 -0.666889E-05 0.160E-02 0.46 1.0 T 4 -165.0305496 0.145768E-05 0.182E-02 0.46 1.0 T 5 -165.0305515 -0.193398E-05 0.214E-03 0.46 4.8 T 6 -165.0305516 -0.862710E-07 0.139E-03 0.46 7.4 T 7 -165.0305516 -0.375542E-08 0.536E-04 0.46 19.2 T 8 -165.0305516 -0.348726E-08 0.346E-04 0.46 29.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.029 sec * total energy : -163.1766163 Eh change -0.4233776E-04 Eh gradient norm : 0.0029600 Eh/α predicted -0.2996131E-04 ( -29.23%) displ. norm : 0.2108684 α lambda -0.3943346E-04 maximum displ.: 0.1050280 α in ANC's #8, #4, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -165.0303060 -0.165030E+03 0.314E-02 0.46 0.0 T 2 -165.0303032 0.280689E-05 0.379E-02 0.46 1.0 T 3 -165.0303085 -0.531424E-05 0.136E-02 0.46 1.0 T 4 -165.0303072 0.131228E-05 0.164E-02 0.46 1.0 T 5 -165.0303089 -0.170594E-05 0.205E-03 0.46 5.0 T 6 -165.0303090 -0.729268E-07 0.127E-03 0.46 8.1 T 7 -165.0303090 -0.286738E-08 0.515E-04 0.46 20.0 T 8 -165.0303090 -0.390969E-08 0.276E-04 0.46 37.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -163.1766457 Eh change -0.2941037E-04 Eh gradient norm : 0.0020916 Eh/α predicted -0.2059591E-04 ( -29.97%) displ. norm : 0.1743974 α lambda -0.2701614E-04 maximum displ.: 0.0878369 α in ANC's #8, #4, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -165.0301697 -0.165030E+03 0.243E-02 0.46 0.0 T 2 -165.0301680 0.167542E-05 0.285E-02 0.47 1.0 T 3 -165.0301713 -0.325932E-05 0.110E-02 0.47 1.0 T 4 -165.0301704 0.832509E-06 0.132E-02 0.46 1.0 T 5 -165.0301716 -0.112713E-05 0.172E-03 0.46 6.0 T 6 -165.0301716 -0.538731E-07 0.105E-03 0.47 9.8 T 7 -165.0301716 -0.238990E-08 0.462E-04 0.47 22.3 T 8 -165.0301716 -0.307710E-08 0.203E-04 0.46 50.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.029 sec * total energy : -163.1766655 Eh change -0.1986976E-04 Eh gradient norm : 0.0011566 Eh/α predicted -0.1391952E-04 ( -29.95%) displ. norm : 0.2094046 α lambda -0.1983648E-04 maximum displ.: 0.1038266 α in ANC's #8, #4, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -165.0301487 -0.165030E+03 0.269E-02 0.47 0.0 T 2 -165.0301469 0.179170E-05 0.292E-02 0.47 1.0 T 3 -165.0301506 -0.373945E-05 0.134E-02 0.47 1.0 T 4 -165.0301496 0.100987E-05 0.152E-02 0.47 1.0 T 5 -165.0301511 -0.152961E-05 0.190E-03 0.47 5.4 T 6 -165.0301512 -0.773141E-07 0.120E-03 0.47 8.6 T 7 -165.0301512 -0.613363E-08 0.588E-04 0.47 17.5 T 8 -165.0301512 -0.424527E-08 0.232E-04 0.47 44.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -163.1766847 Eh change -0.1912080E-04 Eh gradient norm : 0.0015729 Eh/α predicted -0.1011514E-04 ( -47.10%) displ. norm : 0.0827398 α lambda -0.1186364E-04 maximum displ.: 0.0416074 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -165.0303219 -0.165030E+03 0.114E-02 0.47 0.0 T 2 -165.0303218 0.135507E-06 0.943E-03 0.47 1.1 T 3 -165.0303221 -0.325604E-06 0.708E-03 0.47 1.5 T 4 -165.0303221 -0.168027E-07 0.522E-03 0.47 2.0 T 5 -165.0303224 -0.220938E-06 0.730E-04 0.47 14.1 T 6 -165.0303224 -0.119541E-07 0.411E-04 0.47 25.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -163.1766988 Eh change -0.1412358E-04 Eh gradient norm : 0.0012000 Eh/α predicted -0.5950551E-05 ( -57.87%) displ. norm : 0.1079259 α lambda -0.1388824E-04 maximum displ.: 0.0526568 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -165.0302613 -0.165030E+03 0.176E-02 0.47 0.0 T 2 -165.0302609 0.454343E-06 0.166E-02 0.47 1.0 T 3 -165.0302621 -0.116282E-05 0.965E-03 0.47 1.1 T 4 -165.0302620 0.817126E-07 0.686E-03 0.47 1.5 T 5 -165.0302623 -0.313740E-06 0.101E-03 0.47 10.3 T 6 -165.0302623 -0.156972E-07 0.620E-04 0.47 16.6 T 7 -165.0302623 -0.308975E-08 0.333E-04 0.47 30.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -163.1767131 Eh change -0.1436464E-04 Eh gradient norm : 0.0008050 Eh/α predicted -0.6981787E-05 ( -51.40%) displ. norm : 0.0900209 α lambda -0.7765974E-05 maximum displ.: 0.0497186 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -165.0301957 -0.165030E+03 0.145E-02 0.47 0.0 T 2 -165.0301953 0.358425E-06 0.151E-02 0.47 1.0 T 3 -165.0301962 -0.876076E-06 0.682E-03 0.47 1.5 T 4 -165.0301961 0.811243E-07 0.614E-03 0.47 1.7 T 5 -165.0301963 -0.157911E-06 0.641E-04 0.47 16.1 T 6 -165.0301963 -0.614517E-08 0.437E-04 0.47 23.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -163.1767216 Eh change -0.8459012E-05 Eh gradient norm : 0.0009154 Eh/α predicted -0.3897218E-05 ( -53.93%) displ. norm : 0.1011479 α lambda -0.8401126E-05 maximum displ.: 0.0584247 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -165.0302733 -0.165030E+03 0.161E-02 0.47 0.0 T 2 -165.0302728 0.507079E-06 0.178E-02 0.47 1.0 T 3 -165.0302739 -0.105950E-05 0.703E-03 0.47 1.5 T 4 -165.0302738 0.975766E-07 0.657E-03 0.47 1.6 T 5 -165.0302740 -0.164177E-06 0.579E-04 0.47 17.8 T 6 -165.0302740 -0.515584E-08 0.485E-04 0.47 21.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -163.1767313 Eh change -0.9699185E-05 Eh gradient norm : 0.0008468 Eh/α predicted -0.4222783E-05 ( -56.46%) displ. norm : 0.1262749 α lambda -0.9664180E-05 maximum displ.: 0.0756604 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -165.0302330 -0.165030E+03 0.177E-02 0.47 0.0 T 2 -165.0302322 0.721325E-06 0.202E-02 0.47 1.0 T 3 -165.0302337 -0.149229E-05 0.748E-03 0.47 1.4 T 4 -165.0302335 0.196384E-06 0.719E-03 0.47 1.4 T 5 -165.0302338 -0.259870E-06 0.658E-04 0.47 15.7 T 6 -165.0302338 -0.126220E-07 0.415E-04 0.47 24.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.1767428 Eh change -0.1148437E-04 Eh gradient norm : 0.0008897 Eh/α predicted -0.4869431E-05 ( -57.60%) displ. norm : 0.1472777 α lambda -0.9719606E-05 maximum displ.: 0.0901461 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -165.0302500 -0.165030E+03 0.183E-02 0.47 0.0 T 2 -165.0302494 0.566848E-06 0.193E-02 0.47 1.0 T 3 -165.0302509 -0.148177E-05 0.845E-03 0.47 1.2 T 4 -165.0302506 0.246533E-06 0.604E-03 0.47 1.7 T 5 -165.0302510 -0.327998E-06 0.938E-04 0.47 11.0 T 6 -165.0302510 -0.255269E-07 0.396E-04 0.47 26.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.029 sec * total energy : -163.1767538 Eh change -0.1101126E-04 Eh gradient norm : 0.0008731 Eh/α predicted -0.4907694E-05 ( -55.43%) displ. norm : 0.1366731 α lambda -0.7887204E-05 maximum displ.: 0.0860564 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -165.0302656 -0.165030E+03 0.160E-02 0.47 0.0 T 2 -165.0302654 0.159104E-06 0.147E-02 0.47 1.0 T 3 -165.0302663 -0.887913E-06 0.855E-03 0.47 1.2 T 4 -165.0302661 0.181469E-06 0.496E-03 0.47 2.1 T 5 -165.0302664 -0.306942E-06 0.107E-03 0.47 9.6 T 6 -165.0302665 -0.196445E-07 0.388E-04 0.47 26.6 T 7 -165.0302665 -0.234209E-08 0.291E-04 0.47 35.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.030 sec * total energy : -163.1767622 Eh change -0.8436291E-05 Eh gradient norm : 0.0008145 Eh/α predicted -0.3977234E-05 ( -52.86%) displ. norm : 0.1072885 α lambda -0.5925022E-05 maximum displ.: 0.0694651 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -165.0302873 -0.165030E+03 0.127E-02 0.47 0.0 T 2 -165.0302872 0.388547E-07 0.109E-02 0.46 1.0 T 3 -165.0302877 -0.412922E-06 0.813E-03 0.47 1.3 T 4 -165.0302876 0.821084E-07 0.545E-03 0.47 1.9 T 5 -165.0302878 -0.260864E-06 0.949E-04 0.47 10.9 T 6 -165.0302879 -0.199466E-07 0.444E-04 0.47 23.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -163.1767688 Eh change -0.6543482E-05 Eh gradient norm : 0.0005826 Eh/α predicted -0.2979710E-05 ( -54.46%) displ. norm : 0.0783365 α lambda -0.4090272E-05 maximum displ.: 0.0523611 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -165.0303434 -0.165030E+03 0.103E-02 0.47 0.0 T 2 -165.0303432 0.203915E-06 0.938E-03 0.46 1.1 T 3 -165.0303435 -0.350203E-06 0.696E-03 0.47 1.5 T 4 -165.0303435 -0.180043E-07 0.512E-03 0.47 2.0 T 5 -165.0303437 -0.165668E-06 0.782E-04 0.47 13.2 T 6 -165.0303437 -0.147953E-07 0.318E-04 0.46 32.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.029 sec * total energy : -163.1767737 Eh change -0.4883480E-05 Eh gradient norm : 0.0004272 Eh/α predicted -0.2054390E-05 ( -57.93%) displ. norm : 0.0634634 α lambda -0.3291500E-05 maximum displ.: 0.0432494 α in ANC's #3, #9, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 61 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0564000 Eh -35.3915 kcal/mol total RMSD : 1.5734487 a0 0.8326 Å total power (kW/mol): -2.4275096 (step) -19.2094 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.709 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.346 sec ( 4.483%) ANC generation ... 0 min, 0.019 sec ( 0.243%) coordinate transformation ... 0 min, 0.004 sec ( 0.047%) single point calculation ... 0 min, 7.288 sec ( 94.548%) optimization log ... 0 min, 0.021 sec ( 0.269%) hessian update ... 0 min, 0.003 sec ( 0.034%) rational function ... 0 min, 0.017 sec ( 0.224%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -1.79313082447438 0.18010863664478 5.26622670404028 Mo -2.55302052260423 1.93872826767563 5.52922603547834 N -4.22060663619075 0.55906779356638 6.02676268806427 C -4.03712096419478 -0.02465601150562 7.37495829221099 C -2.58302840092300 -0.07077457165056 7.85826866094455 N -1.81013990353584 1.13948893318010 7.48705270291997 C -0.42871840348886 0.72964586867868 7.17942582962025 C -0.49293923562995 -0.07061933476687 5.84810010509440 C -1.87254393542895 2.13370609111905 8.57972832660777 C -1.95600952196863 3.52460574177434 7.95977961992508 N -2.78850498858945 3.35866579052332 6.80424443127042 H 0.28968519330484 0.28951326151640 5.16730721140716 H -0.33156799632542 -1.14211540912524 6.01611626174408 H 0.17744975872771 1.63026796816391 7.05580563560937 H -0.01777461167943 0.12179502925723 7.99513920621187 H -2.38008210251863 4.23766756028560 8.67570494046377 H -0.96048803277345 3.89042497382660 7.64539749447675 H -2.79821337549076 1.97345188909011 9.13678174947082 H -1.01766385096259 2.02929967607587 9.25396875105632 H -4.44975307192685 -1.04352620228389 7.37392027201743 H -4.61761917683904 0.57363531472220 8.07697226349437 H -2.08547605662731 -0.95501244035680 7.45976045368633 H -2.59115852273903 -0.18218119520130 8.94882660552499 C -5.17689376003776 2.93210366467320 -0.68147316321866 C -5.76462067681305 1.64849960756461 -0.16853919453646 O -6.63760173061629 1.05979544716603 -0.78201349719026 C -5.26595779840602 1.12866637888155 1.12763474406017 C -6.13248892108656 0.32753735265599 1.85619657398845 C -5.81725448277153 -0.22526077808233 3.11475929991692 O -6.67515894726246 -0.91582768370917 3.78985519043027 C -4.50516333987233 0.04468046002599 3.61067834133201 C -4.09324425543226 -0.53692133323734 4.95179329227121 O -4.85818541934360 -1.63236471719134 5.30578201920329 C -2.60373946047611 -0.95839961038829 4.94317428965308 C -3.62400706850086 0.81287169049521 2.85906059311113 C -3.98346100700421 1.38444725181077 1.64640985365337 O -3.08005653872213 2.13699446637663 0.94547501879826 C -8.99776112980298 8.23098352248847 3.22115589082045 C -8.73783869676460 6.77696242039291 2.94993747173780 O -9.57974015903601 6.10292679632962 2.32510240920091 C -7.51333452224791 6.17798528529615 3.43681967893366 C -6.69199082641124 6.81672208800596 4.38473263315906 C -5.57803125672678 6.21831343277811 4.91694943826962 O -4.81648884872354 6.84864875665789 5.84446483974141 C -5.20288748115116 4.90457925270689 4.49823127268686 C -4.15672831022678 4.16004752878881 5.07729219321918 O -3.88827472972063 2.95762242571514 4.66833656492540 C -3.27421732002546 4.58087696332888 6.21927840030857 C -5.98353273044039 4.30063280255996 3.48279692146458 C -7.11724755817563 4.89038999998034 2.97535680877917 O -7.82323957469224 4.22396994898387 2.04207777831601 C -11.52033742279936 5.44510800543694 5.03914847251081 C -10.20251158514761 5.88422980357155 5.62162150483976 O -10.02527400898072 7.04895573562379 5.94023047027657 C -9.13035808795374 4.88592199738012 5.85014086853946 C -8.19152174410197 5.22922799414668 6.82291287501083 C -7.13167427164322 4.40761456837281 7.16908228631641 O -6.28520003017111 4.83041890013381 8.11835791326243 C -6.97124626265818 3.16991684562318 6.49398870639273 C -5.81022145535345 2.34477129475390 6.79018254183834 O -5.02166905912477 2.62619112129294 7.70013142992406 C -5.58065960320808 1.11567948719572 5.94048357337884 C -7.91634139378556 2.82539307693641 5.52058070807304 C -8.97887262078368 3.65038301826087 5.18706018320802 O -9.78538089520881 3.20270698417974 4.19839862903004 H -5.13438234775572 3.66868618015413 0.11607340786267 H -5.78051640736649 3.29975264950752 -1.50769012810013 H -4.16138642510321 2.74654116652132 -1.02380450769436 H -7.11675314555642 0.13484984837777 1.45384342841897 H -5.74400754661002 -1.49913359874637 4.78680739001711 H -2.49134707273538 -1.79665394410007 5.64938268788478 H -2.37268738376999 -1.35976779698897 3.94348754478291 H -2.59894106334068 0.96142528413872 3.21009570799222 H -2.25245247832451 2.18603843268166 1.44353740767877 H -9.25586473378943 8.35591258944308 4.27308220322897 H -8.12350437489753 8.83356363330430 2.99297623368968 H -9.84182756284516 8.55738205469077 2.61794509604870 H -6.97913975457833 7.79313284629437 4.74329150767446 H -5.21294553708358 7.70486705665630 6.06284790038039 H -2.43574375105883 5.17766406653250 5.80706399784624 H -3.79946809704648 5.20514492628840 6.95292933566899 H -5.70626278493132 3.32269545520923 3.11699939279522 H -8.65058401043135 4.74179293997549 1.88359507978208 H -11.47700872806425 5.54065085131183 3.95145107644103 H -11.77874604617629 4.42732633747226 5.31740763630123 H -12.29374873210427 6.12933555851416 5.38434257458300 H -8.30422858917956 6.17241111802848 7.33530444694800 H -5.60500649267151 4.12471443142179 8.24661668887144 H -5.77252742250042 1.38947285175992 4.89919960587011 H -6.32454451972590 0.34892140092426 6.21080169306637 H -7.85391305268666 1.89409140553825 4.98143983730768 H -10.33235039747253 3.91288073266502 3.83778757743695 N -1.12759881416633 2.69432741258375 4.83983925126364 H -0.30491155408673 2.96223522455183 4.31509785831335 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9337 N1-C8=1.4464 N1-C34=1.4345 Mo2-N1=1.9337 Mo2-N3=2.2208 Mo2-N6=2.2414 Mo2-N11=1.9228 Mo2-C46=2.7768 Mo2-O47=1.8874 Mo2-C48=2.8244 Mo2-N93=1.7544 N3-Mo2=2.2208 N3-C4=1.4806 N3-C32=1.5404 N3-C62=1.4721 C4-N3=1.4806 C4-C5=1.5330 C4-H20=1.0993 C4-H21=1.0898 C5-C4=1.5330 C5-N6=1.4832 C5-H22=1.0901 C5-H23=1.0963 N6-Mo2=2.2414 N6-C5=1.4832 N6-C7=1.4734 N6-C9=1.4786 C7-N6=1.4734 C7-C8=1.5547 C7-H14=1.0926 C7-H15=1.0972 C8-N1=1.4464 C8-C7=1.5547 C8-H12=1.0980 C8-H13=1.0965 C9-N6=1.4786 C9-C10=1.5251 C9-H18=1.0922 C9-H19=1.0938 C10-C9=1.5251 C10-N11=1.4338 C10-H16=1.0958 C10-H17=1.1062 N11-Mo2=1.9228 N11-C10=1.4338 N11-C48=1.4394 H12-C8=1.0980 H13-C8=1.0965 H14-C7=1.0926 H15-C7=1.0972 H16-C10=1.0958 H17-C10=1.1062 H18-C9=1.0922 H19-C9=1.0938 H20-C4=1.0993 H21-C4=1.0898 H22-C5=1.0901 H23-C5=1.0963 C24-C25=1.5021 C24-H66=1.0865 C24-H67=1.0873 C24-H68=1.0876 C25-C24=1.5021 C25-O26=1.2186 C25-C27=1.4829 O26-C25=1.2186 C27-C25=1.4829 C27-C28=1.3869 C27-C36=1.4069 C28-C27=1.3869 C28-C29=1.4103 C28-H69=1.0806 C29-C28=1.4103 C29-O30=1.2918 C29-C31=1.4284 O30-C29=1.2918 C31-C29=1.4284 C31-C32=1.5187 C31-C35=1.3898 C32-N3=1.5404 C32-C31=1.5187 C32-O33=1.3822 C32-C34=1.5480 O33-C32=1.3822 O33-H70=1.0353 C34-N1=1.4345 C34-C32=1.5480 C34-H71=1.1018 C34-H72=1.1018 C35-C31=1.3898 C35-C36=1.3880 C35-H73=1.0936 C36-C27=1.4069 C36-C35=1.3880 C36-O37=1.3689 O37-C36=1.3689 O37-H74=0.9672 C38-C39=1.5018 C38-H75=1.0903 C38-H76=1.0860 C38-H77=1.0876 C39-C38=1.5018 C39-O40=1.2464 C39-C41=1.4475 O40-C39=1.2464 C41-C39=1.4475 C41-C42=1.4075 C41-C50=1.4240 C42-C41=1.4075 C42-C43=1.3720 C42-H78=1.0791 C43-C42=1.3720 C43-O44=1.3556 C43-C45=1.4290 O44-C43=1.3556 O44-H79=0.9685 C45-C43=1.4290 C45-C46=1.4086 C45-C49=1.4161 C46-Mo2=2.7768 C46-C45=1.4086 C46-O47=1.2981 C46-C48=1.5033 O47-Mo2=1.8874 O47-C46=1.2981 C48-Mo2=2.8244 C48-N11=1.4394 C48-C46=1.5033 C48-H80=1.1087 C48-H81=1.0972 C49-C45=1.4161 C49-C50=1.3750 C49-H82=1.0803 C50-C41=1.4240 C50-C49=1.3750 C50-O51=1.3467 O51-C50=1.3467 O51-H83=0.9888 C52-C53=1.5062 C52-H84=1.0927 C52-H85=1.0863 C52-H86=1.0888 C53-C52=1.5062 C53-O54=1.2205 C53-C55=1.4827 O54-C53=1.2205 C55-C53=1.4827 C55-C56=1.3948 C55-C64=1.4104 C56-C55=1.3948 C56-C57=1.3850 C56-H87=1.0793 C57-C56=1.3850 C57-O58=1.3403 C57-C59=1.4189 O58-C57=1.3403 O58-H88=0.9885 C59-C57=1.4189 C59-C60=1.4548 C59-C63=1.3998 C60-C59=1.4548 C60-O61=1.2365 C60-C62=1.5117 O61-C60=1.2365 C62-N3=1.4721 C62-C60=1.5117 C62-H89=1.0936 C62-H90=1.1020 C63-C59=1.3998 C63-C64=1.3859 C63-H91=1.0779 C64-C55=1.4104 C64-C63=1.3859 C64-O65=1.3522 O65-C64=1.3522 O65-H92=0.9662 H66-C24=1.0865 H67-C24=1.0873 H68-C24=1.0876 H69-C28=1.0806 H70-O33=1.0353 H71-C34=1.1018 H72-C34=1.1018 H73-C35=1.0936 H74-O37=0.9672 H75-C38=1.0903 H76-C38=1.0860 H77-C38=1.0876 H78-C42=1.0791 H79-O44=0.9685 H80-C48=1.1087 H81-C48=1.0972 H82-C49=1.0803 H83-O51=0.9888 H84-C52=1.0927 H85-C52=1.0863 H86-C52=1.0888 H87-C56=1.0793 H88-O58=0.9885 H89-C62=1.0936 H90-C62=1.1020 H91-C63=1.0779 H92-O65=0.9662 N93-Mo2=1.7544 N93-H94=1.0119 H94-N93=1.0119 C H Rav=1.0920 sigma=0.0077 Rmin=1.0779 Rmax=1.1087 33 C C Rav=1.4457 sigma=0.0561 Rmin=1.3720 Rmax=1.5547 33 N H Rav=1.0119 sigma=0.0000 Rmin=1.0119 Rmax=1.0119 1 N C Rav=1.4682 sigma=0.0306 Rmin=1.4338 Rmax=1.5404 10 O H Rav=0.9857 sigma=0.0241 Rmin=0.9662 Rmax=1.0353 6 O C Rav=1.3048 sigma=0.0583 Rmin=1.2186 Rmax=1.3822 12 Mo C Rav=2.8006 sigma=0.0238 Rmin=2.7768 Rmax=2.8244 2 Mo N Rav=2.0146 sigma=0.1879 Rmin=1.7544 Rmax=2.2414 5 Mo O Rav=1.8874 sigma=0.0000 Rmin=1.8874 Rmax=1.8874 1 selected bond angles (degree) -------------------- C8-N1-Mo2=117.14 C34-N1-Mo2=122.03 C34-N1-C8=117.45 N3-Mo2-N1= 76.15 N6-Mo2-N1= 70.38 N6-Mo2-N3= 80.31 N11-Mo2-N1=144.09 N11-Mo2-N3=102.61 N11-Mo2-N6= 74.02 C46-Mo2-N1=158.80 C46-Mo2-N3= 95.73 C46-Mo2-N6=128.23 C46-Mo2-N11= 56.39 O47-Mo2-N1=134.99 O47-Mo2-N3= 84.63 O47-Mo2-N6=145.63 O47-Mo2-N11= 79.46 O47-Mo2-C46= 23.84 C48-Mo2-N1=169.84 C48-Mo2-N3=109.55 C48-Mo2-N6=101.82 C48-Mo2-N11= 27.86 C48-Mo2-C46= 31.12 C48-Mo2-O47= 54.96 N93-Mo2-N1= 91.09 N93-Mo2-N3=164.95 N93-Mo2-N6=103.15 N93-Mo2-N11= 92.41 N93-Mo2-C46= 93.48 N93-Mo2-O47= 99.38 N93-Mo2-C48= 84.29 C4-N3-Mo2=110.85 C32-N3-Mo2=102.92 C32-N3-C4=110.16 C62-N3-Mo2=116.47 C62-N3-C4=108.48 C62-N3-C32=107.73 C5-C4-N3=114.61 H20-C4-N3=108.55 H20-C4-C5=109.18 H21-C4-N3=107.70 H21-C4-C5=108.58 H21-C4-H20=108.03 N6-C5-C4=113.01 H22-C5-C4=110.00 H22-C5-N6=109.42 H23-C5-C4=108.04 H23-C5-N6=109.62 H23-C5-H22=106.54 C5-N6-Mo2=109.69 C7-N6-Mo2=103.15 C7-N6-C5=108.29 C9-N6-Mo2=113.06 C9-N6-C5=109.98 C9-N6-C7=112.39 C8-C7-N6=106.45 H14-C7-N6=108.33 H14-C7-C8=110.51 H15-C7-N6=110.49 H15-C7-C8=111.53 H15-C7-H14=109.45 C7-C8-N1=107.00 H12-C8-N1=109.54 H12-C8-C7=109.43 H13-C8-N1=111.30 H13-C8-C7=111.45 H13-C8-H12=108.10 C10-C9-N6=108.37 H18-C9-N6=108.30 H18-C9-C10=107.14 H19-C9-N6=111.00 H19-C9-C10=112.36 H19-C9-H18=109.51 N11-C10-C9=104.70 H16-C10-C9=110.43 H16-C10-N11=112.16 H17-C10-C9=111.58 H17-C10-N11=109.37 H17-C10-H16=108.59 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=227.26 N3-Mo2-N1-C34= 25.97 N6-Mo2-N1-C8=311.74 N6-Mo2-N1-C34=110.45 N11-Mo2-N1-C8=319.70 N11-Mo2-N1-C34=118.42 C46-Mo2-N1-C8=157.85 C46-Mo2-N1-C34=316.57 O47-Mo2-N1-C8=159.77 O47-Mo2-N1-C34=318.49 C48-Mo2-N1-C8=352.58 C48-Mo2-N1-C34=151.29 N93-Mo2-N1-C8= 55.32 N93-Mo2-N1-C34=214.04 C4-N3-Mo2-N1= 77.38 C4-N3-Mo2-N6= 5.36 C4-N3-Mo2-N11=294.29 C4-N3-Mo2-C46=237.50 C4-N3-Mo2-O47=216.37 C4-N3-Mo2-C48=266.17 C4-N3-Mo2-N93=110.06 C32-N3-Mo2-N1=319.62 C32-N3-Mo2-N6=247.60 C32-N3-Mo2-N11=176.53 C32-N3-Mo2-C46=119.74 C32-N3-Mo2-O47= 98.61 C32-N3-Mo2-C48=148.41 C32-N3-Mo2-N93=352.30 C62-N3-Mo2-N1=202.03 C62-N3-Mo2-N6=130.01 C62-N3-Mo2-N11= 58.93 C62-N3-Mo2-C46= 2.14 C62-N3-Mo2-O47=341.01 C62-N3-Mo2-C48= 30.81 C62-N3-Mo2-N93=234.70 C5-C4-N3-Mo2=335.18 C5-C4-N3-C32= 88.43 C5-C4-N3-C62=206.12 H20-C4-N3-Mo2=212.85 H20-C4-N3-C32=326.10 H20-C4-N3-C62= 83.79 H21-C4-N3-Mo2= 96.13 H21-C4-N3-C32=209.37 H21-C4-N3-C62=327.07 N6-C5-C4-N3= 39.27 N6-C5-C4-H20=161.26 N6-C5-C4-H21=278.82 H22-C5-C4-N3=276.65 H22-C5-C4-H20= 38.64 H22-C5-C4-H21=156.20 H23-C5-C4-N3=160.73 H23-C5-C4-H20=282.72 H23-C5-C4-H21= 40.28 C5-N6-Mo2-N1=296.10 C5-N6-Mo2-N3= 14.74 C5-N6-Mo2-N11=120.95 C5-N6-Mo2-C46=104.41 C5-N6-Mo2-O47= 80.03 C5-N6-Mo2-C48=122.87 C5-N6-Mo2-N93=209.69 C7-N6-Mo2-N1= 51.31 C7-N6-Mo2-N3=129.95 C7-N6-Mo2-N11=236.16 C7-N6-Mo2-C46=219.62 C7-N6-Mo2-O47=195.24 C7-N6-Mo2-C48=238.07 C7-N6-Mo2-N93=324.90 C9-N6-Mo2-N1=172.95 C9-N6-Mo2-N3=251.59 C9-N6-Mo2-N11=357.80 C9-N6-Mo2-C46=341.26 C9-N6-Mo2-O47=316.88 C9-N6-Mo2-C48=359.72 C9-N6-Mo2-N93= 86.54 Mo2-N6-C5-C4=327.65 Mo2-N6-C5-H22= 90.59 Mo2-N6-C5-H23=207.09 C7-N6-C5-C4=215.76 C7-N6-C5-H22=338.70 C7-N6-C5-H23= 95.20 C9-N6-C5-C4= 92.60 C9-N6-C5-H22=215.54 C9-N6-C5-H23=332.03 C8-C7-N6-Mo2=313.48 C8-C7-N6-C5= 69.69 C8-C7-N6-C9=191.38 H14-C7-N6-Mo2= 72.34 H14-C7-N6-C5=188.55 H14-C7-N6-C9=310.24 H15-C7-N6-Mo2=192.23 H15-C7-N6-C5=308.43 H15-C7-N6-C9= 70.13 C7-C8-N1-Mo2= 34.45 C7-C8-N1-C34=234.74 H12-C8-N1-Mo2=275.92 H12-C8-N1-C34=116.20 H13-C8-N1-Mo2=156.43 H13-C8-N1-C34=356.72 N1-C8-C7-N6= 14.00 N1-C8-C7-H14=256.58 N1-C8-C7-H15=134.59 H12-C8-C7-N6=132.61 H12-C8-C7-H14= 15.18 H12-C8-C7-H15=253.19 H13-C8-C7-N6=252.11 H13-C8-C7-H14=134.69 H13-C8-C7-H15= 12.70 C10-C9-N6-Mo2=340.26 C10-C9-N6-C5=217.28 C10-C9-N6-C7= 96.55 H18-C9-N6-Mo2= 96.17 H18-C9-N6-C5=333.19 H18-C9-N6-C7=212.46 H19-C9-N6-Mo2=216.42 H19-C9-N6-C5= 93.44 H19-C9-N6-C7=332.71 N11-C10-C9-N6= 37.44 N11-C10-C9-H18=280.78 N11-C10-C9-H19=160.46 H16-C10-C9-N6=158.36 H16-C10-C9-H18= 41.70 H16-C10-C9-H19=281.38 H17-C10-C9-N6=279.23 H17-C10-C9-H18=162.57 H17-C10-C9-H19= 42.25 CMA Distance (Angstroems) --------------------------- R(CMA): 4.1998 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 149 : : # electrons 287 : : 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 -165.0303437 -0.165030E+03 0.184E-04 0.46 0.0 T 2 -165.0303437 0.324462E-09 0.300E-04 0.46 34.3 T 3 -165.0303437 -0.715261E-09 0.654E-05 0.46 157.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7496251 -20.3983 ... ... ... ... 138 2.0000 -0.3943390 -10.7305 139 2.0000 -0.3859157 -10.5013 140 2.0000 -0.3790160 -10.3136 141 2.0000 -0.3680530 -10.0152 142 2.0000 -0.3650662 -9.9340 143 1.9999 -0.3512791 -9.5588 144 0.9999 -0.3331002 -9.0641 (HOMO) 145 0.0001 -0.3160129 -8.5991 (LUMO) 146 -0.2914299 -7.9302 147 -0.2800085 -7.6194 148 -0.2725037 -7.4152 149 -0.2654501 -7.2233 ... ... ... 261 1.9095531 51.9616 ------------------------------------------------------------- HL-Gap 0.0170872 Eh 0.4650 eV Fermi-level -0.3333731 Eh -9.0715 eV SCC (total) 0 d, 0 h, 0 min, 0.084 sec SCC setup ... 0 min, 0.007 sec ( 8.394%) Dispersion ... 0 min, 0.001 sec ( 1.551%) classical contributions ... 0 min, 0.000 sec ( 0.162%) integral evaluation ... 0 min, 0.009 sec ( 10.427%) iterations ... 0 min, 0.037 sec ( 44.120%) molecular gradient ... 0 min, 0.029 sec ( 34.616%) printout ... 0 min, 0.001 sec ( 0.701%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.176773665973 Eh :: :: total w/o Gsasa/hb -163.143028313940 Eh :: :: gradient norm 0.000426353358 Eh/a0 :: :: HOMO-LUMO gap 0.464967192021 eV :: ::.................................................:: :: SCC energy -165.030343716111 Eh :: :: -> isotropic ES 0.444201504109 Eh :: :: -> anisotropic ES -0.012807392583 Eh :: :: -> anisotropic XC 0.037005614507 Eh :: :: -> dispersion -0.160463253190 Eh :: :: -> Gsolv -0.088085493913 Eh :: :: -> Gelec -0.054340141880 Eh :: :: -> Gsasa -0.038269231905 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.843908447623 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000036 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00043 estimated CPU time 44.04 min estimated wall time 3.67 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -8.73 16.49 21.52 25.50 29.94 36.68 eigval : 44.63 46.81 61.80 63.82 69.84 71.60 eigval : 84.53 89.57 98.90 104.30 116.83 122.16 eigval : 130.46 137.77 140.23 149.07 153.69 157.51 eigval : 160.87 167.52 168.19 178.39 181.22 188.44 eigval : 192.47 197.73 204.57 210.19 212.45 217.29 eigval : 228.96 232.51 241.27 258.92 262.65 271.72 eigval : 282.84 285.82 295.56 304.22 311.33 314.91 eigval : 326.73 328.64 334.05 347.94 355.57 357.71 eigval : 367.14 369.17 374.84 375.69 379.32 382.08 eigval : 390.23 395.27 397.30 400.87 403.24 405.29 eigval : 417.70 426.81 433.48 439.49 454.61 456.58 eigval : 457.58 464.60 466.59 474.99 480.88 484.18 eigval : 486.68 490.09 501.64 511.19 513.32 531.62 eigval : 541.18 543.06 549.20 560.27 570.49 579.58 eigval : 587.18 594.96 599.88 616.39 626.34 633.30 eigval : 635.29 642.36 647.75 651.48 653.74 655.63 eigval : 670.96 674.19 680.82 690.38 698.31 716.14 eigval : 719.44 726.24 747.67 758.88 760.18 775.26 eigval : 790.26 814.73 831.64 843.10 844.25 846.35 eigval : 850.70 852.05 855.01 857.55 877.49 879.62 eigval : 895.01 900.54 923.54 948.45 958.08 968.01 eigval : 970.43 974.70 978.06 982.75 986.60 990.82 eigval : 991.64 1001.43 1004.16 1006.84 1017.35 1023.96 eigval : 1032.69 1046.22 1048.47 1053.97 1061.90 1073.96 eigval : 1077.67 1092.67 1099.00 1108.61 1115.43 1119.39 eigval : 1126.34 1132.27 1133.85 1136.14 1143.67 1148.89 eigval : 1163.05 1169.47 1173.62 1176.52 1180.87 1188.64 eigval : 1191.18 1192.11 1198.99 1200.07 1202.13 1212.56 eigval : 1219.48 1227.38 1229.85 1235.38 1238.58 1245.61 eigval : 1248.43 1251.69 1255.28 1261.41 1269.35 1284.56 eigval : 1284.95 1304.82 1305.44 1306.31 1310.00 1313.64 eigval : 1318.34 1323.17 1332.16 1337.89 1345.91 1352.10 eigval : 1358.20 1359.82 1361.18 1368.27 1368.76 1377.86 eigval : 1383.52 1406.11 1408.06 1425.66 1431.82 1434.03 eigval : 1438.96 1440.05 1446.50 1448.69 1451.39 1451.88 eigval : 1452.28 1452.89 1455.58 1457.97 1460.71 1466.54 eigval : 1472.35 1483.48 1486.47 1487.43 1512.21 1519.41 eigval : 1521.76 1555.78 1573.91 1589.61 1598.19 1605.46 eigval : 1654.99 1681.62 2212.11 2751.55 2788.84 2824.60 eigval : 2864.00 2869.02 2881.45 2903.45 2905.14 2908.54 eigval : 2909.41 2917.89 2922.53 2933.09 2952.94 2960.03 eigval : 2969.79 2969.90 2982.93 3000.34 3003.67 3014.03 eigval : 3028.65 3031.39 3033.86 3039.90 3040.29 3041.33 eigval : 3043.48 3046.86 3048.97 3087.79 3089.41 3099.67 eigval : 3105.64 3120.04 3416.49 3461.83 3478.90 3484.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7496252 -20.3983 ... ... ... ... 132 2.0000 -0.4182388 -11.3809 133 2.0000 -0.4121059 -11.2140 134 2.0000 -0.4119170 -11.2088 135 2.0000 -0.4097140 -11.1489 136 2.0000 -0.4016373 -10.9291 137 2.0000 -0.3991367 -10.8611 138 2.0000 -0.3943393 -10.7305 139 2.0000 -0.3859156 -10.5013 140 2.0000 -0.3790162 -10.3136 141 2.0000 -0.3680531 -10.0152 142 2.0000 -0.3650664 -9.9340 143 1.9999 -0.3512793 -9.5588 144 0.9999 -0.3331001 -9.0641 (HOMO) 145 0.0001 -0.3160130 -8.5992 (LUMO) 146 -0.2914300 -7.9302 147 -0.2800084 -7.6194 148 -0.2725040 -7.4152 149 -0.2654501 -7.2233 150 -0.2504036 -6.8138 151 -0.2404176 -6.5421 152 -0.2374837 -6.4623 153 -0.2227712 -6.0619 154 -0.2160215 -5.8782 155 -0.1999188 -5.4401 ... ... ... 261 1.9095530 51.9616 ------------------------------------------------------------- HL-Gap 0.0170871 Eh 0.4650 eV Fermi-level -0.3333731 Eh -9.0715 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.312 28.024 7.862 2 42 Mo 6.226 0.763 347.982 38.367 3 7 N 3.520 -0.138 23.983 7.273 4 6 C 3.794 -0.013 20.812 6.496 5 6 C 3.800 -0.029 21.088 6.538 6 7 N 3.523 -0.081 22.818 7.095 7 6 C 3.866 -0.037 21.197 6.547 8 6 C 3.892 -0.001 20.552 6.445 9 6 C 3.789 -0.030 21.128 6.546 10 6 C 3.844 -0.005 20.629 6.461 11 7 N 2.699 -0.239 26.247 7.609 12 1 H 0.923 0.083 1.947 2.182 13 1 H 0.924 0.069 2.099 2.266 14 1 H 0.924 0.110 1.693 2.035 15 1 H 0.924 0.098 1.799 2.098 16 1 H 0.924 0.088 1.901 2.156 17 1 H 0.922 0.076 2.018 2.222 18 1 H 0.924 0.107 1.724 2.053 19 1 H 0.924 0.101 1.774 2.083 20 1 H 0.923 0.082 1.964 2.191 21 1 H 0.925 0.089 1.891 2.150 22 1 H 0.925 0.092 1.856 2.130 23 1 H 0.924 0.096 1.825 2.113 24 6 C 3.754 -0.137 23.197 6.868 25 6 C 2.821 0.243 22.934 7.847 26 8 O 0.858 -0.425 22.194 6.316 27 6 C 2.963 -0.043 29.058 8.842 28 6 C 2.926 -0.070 29.748 8.944 29 6 C 2.833 0.163 24.477 8.107 30 8 O 0.885 -0.629 26.834 6.946 31 6 C 2.969 -0.072 29.792 8.953 32 6 C 3.817 0.218 17.183 5.900 33 8 O 1.642 -0.519 23.305 6.516 34 6 C 3.843 0.012 20.346 6.416 35 6 C 2.950 -0.085 30.127 9.003 36 6 C 2.841 0.121 25.325 8.247 37 8 O 1.658 -0.406 20.971 6.182 38 6 C 3.754 -0.139 23.226 6.872 39 6 C 2.820 0.219 23.378 7.922 40 8 O 0.858 -0.494 23.650 6.520 41 6 C 2.965 -0.063 29.556 8.917 42 6 C 2.915 -0.079 29.977 8.978 43 6 C 2.839 0.132 25.100 8.210 44 8 O 1.659 -0.383 20.524 6.116 45 6 C 2.963 -0.030 28.750 8.795 46 6 C 3.128 0.170 24.162 8.048 47 8 O 1.659 -0.361 20.109 6.054 48 6 C 3.973 -0.007 20.622 6.452 49 6 C 2.923 -0.067 29.663 8.931 50 6 C 2.840 0.149 24.761 8.155 51 8 O 1.657 -0.422 21.280 6.227 52 6 C 3.752 -0.143 23.325 6.887 53 6 C 2.822 0.234 23.101 7.875 54 8 O 0.858 -0.415 21.974 6.285 55 6 C 2.964 -0.048 29.196 8.863 56 6 C 2.927 -0.056 29.380 8.889 57 6 C 2.843 0.151 24.716 8.148 58 8 O 1.657 -0.392 20.704 6.142 59 6 C 2.965 -0.059 29.459 8.903 60 6 C 2.821 0.211 23.532 7.948 61 8 O 0.858 -0.402 21.716 6.248 62 6 C 3.779 -0.001 20.619 6.469 63 6 C 2.920 -0.060 29.500 8.907 64 6 C 2.839 0.144 24.852 8.170 65 8 O 1.661 -0.397 20.789 6.155 66 1 H 0.925 0.072 2.060 2.245 67 1 H 0.925 0.062 2.171 2.304 68 1 H 0.925 0.094 1.838 2.120 69 1 H 0.926 0.038 2.482 2.464 70 1 H 0.816 0.344 0.601 1.217 71 1 H 0.923 0.050 2.317 2.381 72 1 H 0.923 0.045 2.386 2.416 73 1 H 0.937 0.086 1.912 2.162 74 1 H 0.805 0.318 0.670 1.286 75 1 H 0.924 0.091 1.872 2.139 76 1 H 0.925 0.070 2.089 2.260 77 1 H 0.925 0.064 2.156 2.296 78 1 H 0.926 0.072 2.068 2.249 79 1 H 0.805 0.334 0.626 1.243 80 1 H 0.922 0.097 1.813 2.106 81 1 H 0.924 0.103 1.760 2.075 82 1 H 0.926 0.050 2.324 2.384 83 1 H 0.802 0.344 0.603 1.220 84 1 H 0.924 0.084 1.937 2.177 85 1 H 0.925 0.073 2.053 2.241 86 1 H 0.925 0.080 1.979 2.200 87 1 H 0.926 0.083 1.952 2.185 88 1 H 0.802 0.357 0.572 1.189 89 1 H 0.924 0.078 1.997 2.210 90 1 H 0.923 0.073 2.052 2.240 91 1 H 0.926 0.058 2.219 2.329 92 1 H 0.805 0.332 0.632 1.249 93 7 N 1.717 -0.472 33.366 8.543 94 1 H 0.860 0.186 1.182 1.703 Mol. C6AA /au·bohr⁶ : 109485.712799 Mol. C8AA /au·bohr⁸ : 2927913.576398 Mol. α(0) /au : 514.927929 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 3.252 -- 34 C 1.012 8 C 1.003 2 Mo 0.990 2 42 Mo 7.004 -- 93 N 2.039 11 N 1.064 1 N 0.990 47 O 0.777 6 N 0.542 3 N 0.385 3 7 N 3.449 -- 62 C 0.984 4 C 0.969 32 C 0.864 2 Mo 0.385 4 6 C 3.962 -- 5 C 0.992 3 N 0.969 21 H 0.955 20 H 0.955 5 6 C 3.960 -- 4 C 0.992 23 H 0.960 6 N 0.958 22 H 0.948 6 7 N 3.557 -- 7 C 0.961 5 C 0.958 9 C 0.955 2 Mo 0.542 7 6 C 3.951 -- 8 C 0.965 6 N 0.961 15 H 0.960 14 H 0.942 8 6 C 3.978 -- 1 N 1.003 7 C 0.965 13 H 0.962 12 H 0.943 9 6 C 3.949 -- 10 C 0.988 19 H 0.959 18 H 0.956 6 N 0.955 10 6 C 3.976 -- 11 N 1.010 9 C 0.988 16 H 0.955 17 H 0.928 11 7 N 3.348 -- 2 Mo 1.064 10 C 1.010 48 C 1.009 12 1 H 0.992 -- 8 C 0.943 13 1 H 0.994 -- 8 C 0.962 14 1 H 0.987 -- 7 C 0.942 15 1 H 0.989 -- 7 C 0.960 16 1 H 0.990 -- 10 C 0.955 17 1 H 0.991 -- 10 C 0.928 18 1 H 0.988 -- 9 C 0.956 19 1 H 0.989 -- 9 C 0.959 20 1 H 0.992 -- 4 C 0.955 21 1 H 0.991 -- 4 C 0.955 22 1 H 0.991 -- 5 C 0.948 23 1 H 0.990 -- 5 C 0.960 24 6 C 3.993 -- 25 C 1.015 67 H 0.982 66 H 0.965 68 H 0.945 25 6 C 3.913 -- 26 O 1.780 27 C 1.033 24 C 1.015 26 8 O 2.016 -- 25 C 1.780 27 6 C 3.981 -- 28 C 1.425 36 C 1.284 25 C 1.033 28 6 C 3.980 -- 27 C 1.425 29 C 1.274 69 H 0.967 29 6 C 3.969 -- 30 O 1.323 28 C 1.274 31 C 1.233 30 8 O 1.825 -- 29 C 1.323 70 H 0.164 31 C 0.103 31 6 C 3.975 -- 35 C 1.389 29 C 1.233 32 C 0.971 30 O 0.103 32 6 C 3.948 -- 33 O 1.047 31 C 0.971 34 C 0.937 3 N 0.864 33 8 O 1.944 -- 32 C 1.047 70 H 0.699 34 6 C 3.984 -- 1 N 1.012 72 H 0.949 71 H 0.948 32 C 0.937 35 6 C 3.979 -- 31 C 1.389 36 C 1.377 73 H 0.863 36 6 C 3.935 -- 35 C 1.377 27 C 1.284 37 O 1.056 37 8 O 2.088 -- 36 C 1.056 74 H 0.874 38 6 C 3.991 -- 39 C 1.019 77 H 0.982 76 H 0.967 75 H 0.940 39 6 C 3.861 -- 40 O 1.605 41 C 1.144 38 C 1.019 40 8 O 1.915 -- 39 C 1.605 41 6 C 3.883 -- 42 C 1.298 50 C 1.224 39 C 1.144 42 6 C 3.947 -- 43 C 1.472 41 C 1.298 78 H 0.956 43 6 C 3.895 -- 42 C 1.472 45 C 1.188 44 O 1.092 44 8 O 2.117 -- 43 C 1.092 79 H 0.864 45 6 C 3.956 -- 46 C 1.276 49 C 1.260 43 C 1.188 46 6 C 3.715 -- 45 C 1.276 47 O 1.242 48 C 0.986 47 8 O 2.284 -- 46 C 1.242 2 Mo 0.777 48 6 C 3.973 -- 11 N 1.009 46 C 0.986 81 H 0.932 80 H 0.894 49 6 C 3.891 -- 50 C 1.443 45 C 1.260 82 H 0.957 50 6 C 3.932 -- 49 C 1.443 41 C 1.224 51 O 1.120 51 8 O 2.124 -- 50 C 1.120 83 H 0.796 52 6 C 3.991 -- 53 C 1.012 85 H 0.972 86 H 0.971 84 H 0.937 53 6 C 3.907 -- 54 O 1.760 55 C 1.045 52 C 1.012 54 8 O 1.999 -- 53 C 1.760 55 6 C 3.965 -- 56 C 1.380 64 C 1.277 53 C 1.045 56 6 C 3.969 -- 55 C 1.380 57 C 1.379 87 H 0.960 57 6 C 3.948 -- 56 C 1.379 59 C 1.252 58 O 1.144 58 8 O 2.150 -- 57 C 1.144 88 H 0.787 59 6 C 3.970 -- 63 C 1.343 57 C 1.252 60 C 1.118 60 6 C 3.914 -- 61 O 1.636 59 C 1.118 62 C 0.987 61 8 O 2.048 -- 60 C 1.636 62 6 C 3.976 -- 60 C 0.987 3 N 0.984 90 H 0.932 89 H 0.919 63 6 C 3.970 -- 64 C 1.406 59 C 1.343 91 H 0.962 64 6 C 3.943 -- 63 C 1.406 55 C 1.277 65 O 1.096 65 8 O 2.128 -- 64 C 1.096 92 H 0.852 66 1 H 0.995 -- 24 C 0.965 67 1 H 0.996 -- 24 C 0.982 68 1 H 0.990 -- 24 C 0.945 69 1 H 0.998 -- 28 C 0.967 70 1 H 0.881 -- 33 O 0.699 30 O 0.164 71 1 H 0.996 -- 34 C 0.948 72 1 H 0.995 -- 34 C 0.949 73 1 H 0.991 -- 35 C 0.863 74 1 H 0.899 -- 37 O 0.874 75 1 H 0.987 -- 38 C 0.940 76 1 H 0.993 -- 38 C 0.967 77 1 H 0.995 -- 38 C 0.982 78 1 H 0.994 -- 42 C 0.956 79 1 H 0.888 -- 44 O 0.864 80 1 H 0.968 -- 48 C 0.894 81 1 H 0.980 -- 48 C 0.932 82 1 H 0.996 -- 49 C 0.957 83 1 H 0.881 -- 51 O 0.796 84 1 H 0.991 -- 52 C 0.937 85 1 H 0.994 -- 52 C 0.972 86 1 H 0.993 -- 52 C 0.971 87 1 H 0.993 -- 56 C 0.960 88 1 H 0.872 -- 58 O 0.787 89 1 H 0.992 -- 62 C 0.919 90 1 H 0.991 -- 62 C 0.932 91 1 H 0.996 -- 63 C 0.962 92 1 H 0.889 -- 65 O 0.852 93 7 N 3.295 -- 2 Mo 2.039 94 H 0.915 94 1 H 0.964 -- 93 N 0.915 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.523 2.247 7.644 full: 7.658 2.110 7.132 27.134 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -206.480 6.646 14.504 18.299 50.085 191.977 q+dip: -184.007 -4.502 14.976 8.469 39.040 169.030 full: -184.671 -2.808 14.247 5.663 38.287 170.425 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 830.6902860 center of mass at/Å : -5.1806443 2.8133053 4.8169405 moments of inertia/u·Å² : 0.6030304E+04 0.1073308E+05 0.1294251E+05 rotational constants/cm⁻¹ : 0.2795486E-02 0.1570623E-02 0.1302501E-02 * 85 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9337385 (max) 3 7 N 4 6 C 1.4805513 4 6 C 5 6 C 1.5330041 5 6 C 6 7 N 1.4832047 6 7 N 7 6 C 1.4734081 1 7 N 8 6 C 1.4463539 7 6 C 8 6 C 1.5546631 6 7 N 9 6 C 1.4786150 9 6 C 10 6 C 1.5250919 2 42 Mo 11 7 N 1.9228490 10 6 C 11 7 N 1.4338224 8 6 C 12 1 H 1.0980326 8 6 C 13 1 H 1.0965282 7 6 C 14 1 H 1.0926309 7 6 C 15 1 H 1.0971536 10 6 C 16 1 H 1.0958303 10 6 C 17 1 H 1.1062202 9 6 C 18 1 H 1.0921786 9 6 C 19 1 H 1.0937646 4 6 C 20 1 H 1.0992557 4 6 C 21 1 H 1.0898415 5 6 C 22 1 H 1.0900660 5 6 C 23 1 H 1.0962638 25 6 C 26 8 O 1.2186138 27 6 C 28 6 C 1.3868982 28 6 C 29 6 C 1.4102975 29 6 C 31 6 C 1.4284213 32 6 C 33 8 O 1.3821865 1 7 N 34 6 C 1.4344513 32 6 C 34 6 C 1.5480127 31 6 C 35 6 C 1.3897783 27 6 C 36 6 C 1.4068937 35 6 C 36 6 C 1.3879582 36 6 C 37 8 O 1.3688597 41 6 C 42 6 C 1.4075260 42 6 C 43 6 C 1.3719526 43 6 C 44 8 O 1.3555643 43 6 C 45 6 C 1.4289701 45 6 C 46 6 C 1.4085767 2 42 Mo 47 8 O 1.8873740 46 6 C 47 8 O 1.2981288 11 7 N 48 6 C 1.4394104 46 6 C 48 6 C 1.5033483 45 6 C 49 6 C 1.4160740 41 6 C 50 6 C 1.4239856 49 6 C 50 6 C 1.3749977 50 6 C 51 8 O 1.3466813 53 6 C 54 8 O 1.2204555 55 6 C 56 6 C 1.3948328 56 6 C 57 6 C 1.3849761 57 6 C 58 8 O 1.3403010 57 6 C 59 6 C 1.4189378 60 6 C 61 8 O 1.2365352 3 7 N 62 6 C 1.4720751 59 6 C 63 6 C 1.3997946 55 6 C 64 6 C 1.4103832 63 6 C 64 6 C 1.3859355 64 6 C 65 8 O 1.3521544 24 6 C 66 1 H 1.0864814 24 6 C 67 1 H 1.0872722 24 6 C 68 1 H 1.0876027 28 6 C 69 1 H 1.0806446 34 6 C 71 1 H 1.1018316 34 6 C 72 1 H 1.1017510 35 6 C 73 1 H 1.0936427 37 8 O 74 1 H 0.9671608 38 6 C 75 1 H 1.0903091 38 6 C 76 1 H 1.0860450 38 6 C 77 1 H 1.0875880 42 6 C 78 1 H 1.0790724 44 8 O 79 1 H 0.9684932 48 6 C 80 1 H 1.1086540 48 6 C 81 1 H 1.0971977 49 6 C 82 1 H 1.0803000 51 8 O 83 1 H 0.9888157 52 6 C 84 1 H 1.0927450 52 6 C 85 1 H 1.0863162 52 6 C 86 1 H 1.0888028 56 6 C 87 1 H 1.0792787 58 8 O 88 1 H 0.9885001 62 6 C 89 1 H 1.0936401 62 6 C 90 1 H 1.1019777 63 6 C 91 1 H 1.0779115 65 8 O 92 1 H 0.9662106 (min) 2 42 Mo 93 7 N 1.7544264 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0920252 1.1086540 1.0779115 6 C 6 C 24 1.4292212 1.5546631 1.3719526 6 C 7 N 9 1.4602103 1.4832047 1.4338224 1 H 8 O 5 0.9758361 0.9888157 0.9662106 6 C 8 O 10 1.3119480 1.3821865 1.2186138 7 N 42 Mo 3 1.8703379 1.9337385 1.7544264 8 O 42 Mo 1 1.8873740 1.8873740 1.8873740 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -8.73 16.49 21.52 25.50 29.94 36.68 eigval : 44.63 46.81 61.80 63.82 69.84 71.60 eigval : 84.53 89.57 98.90 104.30 116.83 122.16 eigval : 130.46 137.77 140.23 149.07 153.69 157.51 eigval : 160.87 167.52 168.19 178.39 181.22 188.44 eigval : 192.47 197.73 204.57 210.19 212.45 217.29 eigval : 228.96 232.51 241.27 258.92 262.65 271.72 eigval : 282.84 285.82 295.56 304.22 311.33 314.91 eigval : 326.73 328.64 334.05 347.94 355.57 357.71 eigval : 367.14 369.17 374.84 375.69 379.32 382.08 eigval : 390.23 395.27 397.30 400.87 403.24 405.29 eigval : 417.70 426.81 433.48 439.49 454.61 456.58 eigval : 457.58 464.60 466.59 474.99 480.88 484.18 eigval : 486.68 490.09 501.64 511.19 513.32 531.62 eigval : 541.18 543.06 549.20 560.27 570.49 579.58 eigval : 587.18 594.96 599.88 616.39 626.34 633.30 eigval : 635.29 642.36 647.75 651.48 653.74 655.63 eigval : 670.96 674.19 680.82 690.38 698.31 716.14 eigval : 719.44 726.24 747.67 758.88 760.18 775.26 eigval : 790.26 814.73 831.64 843.10 844.25 846.35 eigval : 850.70 852.05 855.01 857.55 877.49 879.62 eigval : 895.01 900.54 923.54 948.45 958.08 968.01 eigval : 970.43 974.70 978.06 982.75 986.60 990.82 eigval : 991.64 1001.43 1004.16 1006.84 1017.35 1023.96 eigval : 1032.69 1046.22 1048.47 1053.97 1061.90 1073.96 eigval : 1077.67 1092.67 1099.00 1108.61 1115.43 1119.39 eigval : 1126.34 1132.27 1133.85 1136.14 1143.67 1148.89 eigval : 1163.05 1169.47 1173.62 1176.52 1180.87 1188.64 eigval : 1191.18 1192.11 1198.99 1200.07 1202.13 1212.56 eigval : 1219.48 1227.38 1229.85 1235.38 1238.58 1245.61 eigval : 1248.43 1251.69 1255.28 1261.41 1269.35 1284.56 eigval : 1284.95 1304.82 1305.44 1306.31 1310.00 1313.64 eigval : 1318.34 1323.17 1332.16 1337.89 1345.91 1352.10 eigval : 1358.20 1359.82 1361.18 1368.27 1368.76 1377.86 eigval : 1383.52 1406.11 1408.06 1425.66 1431.82 1434.03 eigval : 1438.96 1440.05 1446.50 1448.69 1451.39 1451.88 eigval : 1452.28 1452.89 1455.58 1457.97 1460.71 1466.54 eigval : 1472.35 1483.48 1486.47 1487.43 1512.21 1519.41 eigval : 1521.76 1555.78 1573.91 1589.61 1598.19 1605.46 eigval : 1654.99 1681.62 2212.11 2751.55 2788.84 2824.60 eigval : 2864.00 2869.02 2881.45 2903.45 2905.14 2908.54 eigval : 2909.41 2917.89 2922.53 2933.09 2952.94 2960.03 eigval : 2969.79 2969.90 2982.93 3000.34 3003.67 3014.03 eigval : 3028.65 3031.39 3033.86 3039.90 3040.29 3041.33 eigval : 3043.48 3046.86 3048.97 3087.79 3089.41 3099.67 eigval : 3105.64 3120.04 3416.49 3461.83 3478.90 3484.68 reduced masses (amu) 1: 23.60 2: 19.09 3: 17.41 4: 15.21 5: 17.92 6: 22.67 7: 10.57 8: 13.37 9: 14.42 10: 14.92 11: 13.85 12: 14.99 13: 15.83 14: 16.28 15: 14.84 16: 11.27 17: 13.44 18: 15.78 19: 17.45 20: 14.58 21: 14.54 22: 13.31 23: 22.10 24: 12.91 25: 12.11 26: 13.72 27: 16.86 28: 24.99 29: 13.02 30: 12.84 31: 10.90 32: 11.95 33: 17.81 34: 13.42 35: 16.31 36: 10.24 37: 12.01 38: 11.47 39: 21.31 40: 19.84 41: 11.19 42: 5.76 43: 14.18 44: 15.43 45: 13.06 46: 18.17 47: 14.13 48: 6.21 49: 11.36 50: 36.78 51: 13.05 52: 11.14 53: 10.74 54: 11.46 55: 14.06 56: 13.98 57: 18.51 58: 11.67 59: 13.17 60: 12.92 61: 9.18 62: 10.34 63: 9.09 64: 11.96 65: 11.89 66: 11.50 67: 15.71 68: 9.84 69: 13.54 70: 7.80 71: 11.08 72: 10.25 73: 12.21 74: 12.29 75: 13.09 76: 12.20 77: 9.60 78: 11.45 79: 11.91 80: 12.82 81: 10.28 82: 11.66 83: 12.26 84: 12.89 85: 10.85 86: 10.39 87: 10.99 88: 11.70 89: 11.42 90: 10.73 91: 11.24 92: 15.52 93: 14.84 94: 10.08 95: 11.13 96: 11.26 97: 10.73 98: 11.29 99: 11.65 100: 10.86 101: 10.77 102: 11.43 103: 10.87 104: 10.92 105: 10.86 106: 10.90 107: 9.30 108: 6.92 109: 10.98 110: 11.41 111: 10.84 112: 11.62 113: 11.05 114: 10.51 115: 3.79 116: 10.79 117: 2.55 118: 5.69 119: 11.62 120: 10.85 121: 8.69 122: 8.03 123: 4.10 124: 9.05 125: 9.45 126: 9.81 127: 5.33 128: 4.81 129: 3.94 130: 5.67 131: 4.83 132: 6.24 133: 10.35 134: 20.46 135: 7.43 136: 8.41 137: 8.32 138: 8.14 139: 8.07 140: 8.58 141: 8.59 142: 8.11 143: 8.41 144: 6.48 145: 7.21 146: 7.35 147: 6.76 148: 7.06 149: 6.82 150: 8.09 151: 7.99 152: 9.09 153: 9.08 154: 7.69 155: 8.70 156: 7.90 157: 8.82 158: 8.25 159: 5.55 160: 8.17 161: 9.34 162: 4.92 163: 7.83 164: 7.19 165: 7.64 166: 6.52 167: 6.05 168: 9.16 169: 4.72 170: 7.27 171: 6.66 172: 4.16 173: 7.27 174: 5.05 175: 5.35 176: 4.81 177: 7.46 178: 7.74 179: 7.30 180: 6.09 181: 4.73 182: 8.78 183: 7.94 184: 8.36 185: 8.76 186: 5.88 187: 5.64 188: 5.03 189: 5.57 190: 3.98 191: 8.00 192: 8.52 193: 4.70 194: 6.53 195: 9.21 196: 10.59 197: 7.67 198: 8.17 199: 4.39 200: 7.11 201: 8.10 202: 5.75 203: 3.40 204: 11.22 205: 3.70 206: 10.68 207: 3.90 208: 4.47 209: 7.24 210: 4.77 211: 9.15 212: 2.48 213: 10.16 214: 9.82 215: 1.94 216: 4.80 217: 2.42 218: 9.53 219: 1.92 220: 1.89 221: 3.35 222: 3.97 223: 2.14 224: 4.57 225: 3.66 226: 2.03 227: 10.05 228: 1.76 229: 1.92 230: 9.02 231: 1.99 232: 11.03 233: 11.21 234: 1.82 235: 11.48 236: 11.81 237: 12.08 238: 11.92 239: 11.58 240: 12.39 241: 13.25 242: 13.30 243: 2.33 244: 1.74 245: 1.74 246: 1.97 247: 1.44 248: 1.75 249: 1.87 250: 1.80 251: 1.67 252: 1.74 253: 1.64 254: 1.68 255: 1.68 256: 1.79 257: 1.72 258: 1.67 259: 1.77 260: 1.75 261: 1.79 262: 1.74 263: 1.65 264: 1.76 265: 1.90 266: 1.83 267: 1.54 268: 1.36 269: 1.51 270: 1.90 271: 1.88 272: 1.91 273: 1.98 274: 1.82 275: 1.81 276: 1.82 277: 1.82 278: 1.82 279: 1.93 280: 1.86 281: 1.86 282: 1.85 IR intensities (km·mol⁻¹) 1: 4.48 2: 2.51 3: 2.12 4: 1.99 5: 1.06 6: 0.85 7: 3.57 8: 0.45 9: 1.55 10: 8.16 11: 2.95 12: 0.47 13: 1.92 14: 0.46 15: 1.22 16: 6.97 17: 2.47 18: 3.34 19: 2.55 20: 8.57 21: 1.94 22: 2.47 23: 5.27 24: 3.56 25: 8.32 26: 3.15 27: 7.76 28: 2.23 29: 4.47 30: 4.99 31: 3.85 32: 2.73 33: 6.60 34: 11.76 35: 23.71 36: 1.97 37: 7.00 38: 15.21 39: 14.16 40: 2.25 41: 2.18 42: 1.72 43: 9.05 44: 12.55 45: 7.06 46: 6.96 47: 17.31 48: 45.00 49: 4.37 50: 37.50 51: 4.42 52: 5.40 53: 6.48 54: 5.73 55: 7.36 56: 3.34 57: 11.64 58: 3.55 59: 6.86 60: 45.41 61: 43.83 62: 27.02 63: 42.19 64: 17.37 65: 37.38 66: 42.22 67: 10.44 68: 55.74 69: 28.41 70: 64.84 71: 20.09 72: 23.04 73: 17.77 74: 13.14 75: 8.17 76: 67.97 77: 21.45 78: 27.87 79: 10.42 80: 27.27 81: 18.82 82: 43.64 83: 1.06 84:205.87 85: 48.00 86: 13.24 87: 29.37 88: 73.36 89: 22.58 90: 26.01 91: 11.26 92:164.07 93: 37.27 94: 17.50 95: 28.55 96: 30.47 97: 16.58 98: 7.27 99: 82.89 100: 39.47 101: 13.00 102: 13.66 103: 19.43 104: 62.55 105: 21.26 106: 20.26 107: 56.30 108:102.24 109: 6.12 110: 21.85 111: 12.01 112: 9.46 113: 15.41 114: 56.39 115:254.46 116: 56.34 117:140.03 118: 86.73 119: 3.22 120: 40.74 121: 31.23 122:155.39 123: 18.40 124: 47.82 125: 94.58 126:139.17 127: 37.48 128: 16.91 129: 16.18 130: 5.46 131: 27.28 132: 70.05 133: 75.59 134:145.79 135: 17.45 136: 25.35 137: 12.39 138: 72.35 139: 23.01 140: 7.06 141: 19.87 142: 14.53 143: 56.33 144: 15.48 145: 45.81 146:362.50 147:116.62 148: 92.99 149:111.64 150: 13.61 151: 11.41 152:121.38 153: 67.58 154: 11.42 155: 28.07 156: 78.96 157: 60.87 158:125.28 159: 18.97 160: 5.19 161: 25.13 162:453.26 163: 15.91 164:245.18 165:186.21 166:190.29 167:288.64 168: 27.16 169:782.64 170: 2.11 171: 19.67 172:416.15 173:138.15 174:213.41 175: 43.54 176:185.07 177: 83.81 178:164.53 179:262.94 180:185.05 181: 65.21 182:236.23 183: 48.49 184:195.58 185:736.38 186: 64.74 187: 29.99 188: 79.37 189:195.24 190: 57.13 191:564.10 192:285.99 193: 16.80 194:215.02 195:700.28 196:114.97 197: 40.20 198: 36.64 199: 23.78 200:329.17 201:281.76 202:131.31 203: 1.90 204: 58.88 205: 26.34 206:144.00 207:207.26 208:261.06 209:641.30 210: 89.75 211:264.20 212: 76.95 213: 78.00 214:177.30 215: 16.23 216: 66.71 217: 12.85 218:137.29 219: 20.61 220: 8.45 221: 26.22 222: 38.00 223: 36.66 224:153.25 225:146.29 226: 7.67 227:752.21 228: 19.88 229: 7.77 230:312.24 231: 27.41 232: 13.60 233: 46.06 234: 6.70 235: 23.68 236:****** 237:495.56 238:584.05 239: 98.34 240:174.52 241:771.14 242:696.89 243:****** 244: 19.81 245: 64.15 246: 45.59 247:158.22 248: 5.86 249: 18.85 250: 83.64 251: 5.10 252: 9.52 253: 11.56 254: 71.23 255: 30.54 256: 21.92 257: 18.91 258: 50.14 259: 11.62 260: 5.74 261: 3.58 262: 3.15 263: 6.15 264: 2.17 265:285.93 266: 1.82 267: 30.14 268: 6.29 269: 7.53 270:469.96 271: 7.36 272: 48.56 273: 21.16 274: 8.24 275: 39.47 276: 13.05 277: 1.31 278: 9.76 279:123.31 280: 78.95 281: 47.96 282:355.07 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: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 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 inverting freq 1 8.7260446338065538 ................................................... : SETUP : :.................................................: : # frequencies 276 : : # 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 8.73 -2.46922 ( 0.09%) -1.57365 ( 99.91%) -1.57448 2 16.49 -2.09216 ( 1.17%) -1.38509 ( 98.83%) -1.39336 3 21.52 -1.93473 ( 3.32%) -1.30632 ( 96.68%) -1.32716 4 25.50 -1.83426 ( 6.33%) -1.25604 ( 93.67%) -1.29266 5 29.94 -1.73922 ( 11.39%) -1.20845 ( 88.61%) -1.26892 6 36.68 -1.61923 ( 22.45%) -1.14833 ( 77.55%) -1.25406 7 44.63 -1.50329 ( 38.84%) -1.09018 ( 61.16%) -1.25061 8 46.81 -1.47521 ( 43.44%) -1.07608 ( 56.56%) -1.24947 9 61.80 -1.31154 ( 70.00%) -0.99378 ( 30.00%) -1.21622 10 63.82 -1.29262 ( 72.63%) -0.98425 ( 27.37%) -1.20823 11 69.84 -1.23967 ( 79.19%) -0.95755 ( 20.81%) -1.18098 12 71.60 -1.22508 ( 80.79%) -0.95018 ( 19.21%) -1.17226 13 84.53 -1.12789 ( 89.09%) -0.90101 ( 10.91%) -1.10314 14 89.57 -1.09401 ( 91.15%) -0.88382 ( 8.85%) -1.07541 15 98.90 -1.03635 ( 93.87%) -0.85449 ( 6.13%) -1.02520 16 104.30 -1.00544 ( 94.98%) -0.83872 ( 5.02%) -0.99708 17 116.83 -0.93979 ( 96.75%) -0.80512 ( 3.25%) -0.93542 18 122.16 -0.91409 ( 97.27%) -0.79191 ( 2.73%) -0.91076 19 130.46 -0.87633 ( 97.89%) -0.77243 ( 2.11%) -0.87414 20 137.77 -0.84512 ( 98.29%) -0.75628 ( 1.71%) -0.84361 21 140.23 -0.83502 ( 98.41%) -0.75104 ( 1.59%) -0.83369 22 149.07 -0.80026 ( 98.75%) -0.73294 ( 1.25%) -0.79942 23 153.69 -0.78295 ( 98.89%) -0.72389 ( 1.11%) -0.78230 24 157.51 -0.76907 ( 98.99%) -0.71662 ( 1.01%) -0.76854 25 160.87 -0.75718 ( 99.08%) -0.71037 ( 0.92%) -0.75674 26 167.52 -0.73439 ( 99.21%) -0.69837 ( 0.79%) -0.73410 27 168.19 -0.73215 ( 99.22%) -0.69719 ( 0.78%) -0.73188 28 178.39 -0.69922 ( 99.39%) -0.67975 ( 0.61%) -0.69910 29 181.22 -0.69047 ( 99.42%) -0.67509 ( 0.58%) -0.69038 30 188.44 -0.66877 ( 99.51%) -0.66350 ( 0.49%) -0.66875 31 192.47 -0.65709 ( 99.55%) -0.65724 ( 0.45%) -0.65709 32 197.73 -0.64226 ( 99.59%) -0.64925 ( 0.41%) -0.64228 33 204.57 -0.62362 ( 99.64%) -0.63918 ( 0.36%) -0.62368 34 210.19 -0.60882 ( 99.68%) -0.63114 ( 0.32%) -0.60889 35 212.45 -0.60302 ( 99.69%) -0.62798 ( 0.31%) -0.60309 36 217.29 -0.59081 ( 99.72%) -0.62131 ( 0.28%) -0.59089 37 228.96 -0.56264 ( 99.77%) -0.60581 ( 0.23%) -0.56273 38 232.51 -0.55441 ( 99.79%) -0.60125 ( 0.21%) -0.55451 39 241.27 -0.53473 ( 99.82%) -0.59030 ( 0.18%) -0.53483 40 258.92 -0.49763 ( 99.86%) -0.56938 ( 0.14%) -0.49773 41 262.65 -0.49019 ( 99.87%) -0.56515 ( 0.13%) -0.49029 42 271.72 -0.47264 ( 99.89%) -0.55509 ( 0.11%) -0.47273 43 282.84 -0.45212 ( 99.90%) -0.54320 ( 0.10%) -0.45221 44 285.82 -0.44680 ( 99.91%) -0.54009 ( 0.09%) -0.44688 45 295.56 -0.42990 ( 99.92%) -0.53017 ( 0.08%) -0.42998 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.319E+22 30319.397 189.799 185.251 ROT 0.699E+08 888.752 2.981 38.876 INT 0.223E+30 31208.149 192.780 224.128 TR 0.232E+29 1481.254 4.968 46.008 TOT 32689.4029 197.7483 270.1353 1130.2462 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.520939E-01 0.759928E+00 0.128350E+00 0.631578E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.545196152267 Eh :: ::.................................................:: :: total energy -163.176773667549 Eh :: :: zero point energy 0.707833649313 Eh :: :: G(RRHO) w/o ZPVE -0.076256134031 Eh :: :: G(RRHO) contrib. 0.631577515282 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -163.176773667549 Eh | | TOTAL ENTHALPY -162.416846138758 Eh | | TOTAL FREE ENERGY -162.545196152267 Eh | | GRADIENT NORM 0.000426358911 Eh/α | | HOMO-LUMO GAP 0.464964380863 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:27:36.301 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.550 sec * cpu-time: 0 d, 0 h, 5 min, 9.291 sec * ratio c/w: 11.649 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.209 sec * cpu-time: 0 d, 0 h, 0 min, 2.436 sec * ratio c/w: 11.665 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.867 sec * cpu-time: 0 d, 0 h, 1 min, 34.242 sec * ratio c/w: 11.980 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.112 sec * cpu-time: 0 d, 0 h, 3 min, 30.106 sec * ratio c/w: 11.600 speedup