----------------------------------------------------------- | ===================== | | 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 12:32:55.309 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node068 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 277 : : # atomic orbitals 273 : : # shells 165 : : # electrons 269 : : 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 -145.4664092 -0.145466E+03 0.498E+00 0.89 0.0 T 2 -144.4196682 0.104674E+01 0.628E+00 0.04 1.0 T 3 -146.8897266 -0.247006E+01 0.311E+00 0.75 1.0 T 4 -147.0048745 -0.115148E+00 0.131E+00 0.59 1.0 T 5 -147.0121929 -0.731840E-02 0.867E-01 0.68 1.0 T 6 -147.0173429 -0.515001E-02 0.816E-01 0.60 1.0 T 7 -147.0206166 -0.327369E-02 0.252E-01 0.61 1.0 T 8 -147.0220255 -0.140886E-02 0.136E-01 0.62 1.0 T 9 -147.0221582 -0.132702E-03 0.760E-02 0.62 1.0 T 10 -147.0221891 -0.308985E-04 0.335E-02 0.62 1.0 T 11 -147.0222137 -0.246470E-04 0.221E-02 0.62 1.0 T 12 -147.0222257 -0.119523E-04 0.158E-02 0.62 1.0 T 13 -147.0222213 0.437178E-05 0.225E-02 0.62 1.0 T 14 -147.0222326 -0.112574E-04 0.890E-03 0.62 1.0 T 15 -147.0222350 -0.245252E-05 0.550E-03 0.62 1.7 T 16 -147.0222355 -0.482748E-06 0.317E-03 0.62 2.9 T 17 -147.0222356 -0.101508E-06 0.223E-03 0.62 4.2 T 18 -147.0222357 -0.732790E-07 0.960E-04 0.62 9.7 T 19 -147.0222357 -0.244049E-07 0.553E-04 0.62 16.9 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0613943 -28.8820 ... ... ... ... 129 2.0000 -0.4072846 -11.0828 130 2.0000 -0.3923850 -10.6773 131 2.0000 -0.3796918 -10.3319 132 2.0000 -0.3719107 -10.1202 133 2.0000 -0.3611282 -9.8268 134 2.0000 -0.3474397 -9.4543 135 1.0000 -0.2864885 -7.7957 (HOMO) 136 0.0000 -0.2636807 -7.1751 (LUMO) 137 -0.2206291 -6.0036 138 -0.1947695 -5.2999 139 -0.1747801 -4.7560 140 -0.1655715 -4.5054 ... ... ... 273 1.9650768 53.4725 ------------------------------------------------------------- HL-Gap 0.0228077 Eh 0.6206 eV Fermi-level -0.2960243 Eh -8.0552 eV SCC (total) 0 d, 0 h, 0 min, 0.351 sec SCC setup ... 0 min, 0.003 sec ( 0.822%) Dispersion ... 0 min, 0.002 sec ( 0.610%) classical contributions ... 0 min, 0.000 sec ( 0.088%) integral evaluation ... 0 min, 0.013 sec ( 3.580%) iterations ... 0 min, 0.285 sec ( 81.344%) molecular gradient ... 0 min, 0.047 sec ( 13.285%) printout ... 0 min, 0.001 sec ( 0.254%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.388709557824 Eh :: :: total w/o Gsasa/hb -145.350888844723 Eh :: :: gradient norm 0.080622396382 Eh/a0 :: :: HOMO-LUMO gap 0.620629981018 eV :: ::.................................................:: :: SCC energy -147.022235698091 Eh :: :: -> isotropic ES 0.177286039462 Eh :: :: -> anisotropic ES 0.012731834044 Eh :: :: -> anisotropic XC 0.083707322627 Eh :: :: -> dispersion -0.153925046001 Eh :: :: -> Gsolv -0.089776604192 Eh :: :: -> Gelec -0.051955891091 Eh :: :: -> Gsasa -0.042344592973 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.622330164196 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 345 : : ANC micro-cycles 20 : : degrees of freedom 339 : :.................................................: : 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 1.3217104312454483E-002 Lowest eigenvalues of input Hessian 0.010000 0.012110 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.013266 0.013309 0.013435 0.013449 0.013501 0.013680 0.013787 0.013877 0.013960 0.014145 Highest eigenvalues 1.344742 1.349882 1.357005 1.429907 1.435383 1.543955 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -147.0222357 -0.147022E+03 0.354E-04 0.62 0.0 T 2 -147.0222357 -0.250679E-10 0.540E-04 0.62 17.3 T 3 -147.0222357 -0.219237E-08 0.224E-04 0.62 41.6 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.058 sec * total energy : -145.3887096 Eh change -0.1358794E-07 Eh gradient norm : 0.0806244 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3695450 α lambda -0.1512942E-01 maximum displ.: 0.1406947 α in ANC's #1, #215, #81, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -147.0861337 -0.147086E+03 0.169E-01 0.61 0.0 T 2 -147.0860884 0.453291E-04 0.208E-01 0.59 1.0 T 3 -147.0862967 -0.208352E-03 0.985E-02 0.60 1.0 T 4 -147.0863191 -0.224198E-04 0.630E-02 0.60 1.0 T 5 -147.0863356 -0.164843E-04 0.238E-02 0.60 1.0 T 6 -147.0863385 -0.285480E-05 0.668E-03 0.60 1.4 T 7 -147.0863390 -0.520696E-06 0.395E-03 0.60 2.4 T 8 -147.0863389 0.830230E-07 0.556E-03 0.60 1.7 T 9 -147.0863394 -0.507884E-06 0.199E-03 0.60 4.7 T 10 -147.0863394 -0.361996E-07 0.184E-03 0.60 5.1 T 11 -147.0863396 -0.169376E-06 0.134E-03 0.60 7.0 T 12 -147.0863397 -0.460913E-07 0.910E-04 0.60 10.2 T 13 -147.0863397 -0.112461E-07 0.478E-04 0.60 19.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.060 sec * total energy : -145.3989207 Eh change -0.1021109E-01 Eh gradient norm : 0.0341837 Eh/α predicted -0.8599183E-02 ( -15.79%) displ. norm : 0.3271801 α lambda -0.4953075E-02 maximum displ.: 0.1013721 α in ANC's #1, #38, #76, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -147.1239015 -0.147124E+03 0.113E-01 0.57 0.0 T 2 -147.1238673 0.341322E-04 0.163E-01 0.56 1.0 T 3 -147.1239907 -0.123377E-03 0.545E-02 0.57 1.0 T 4 -147.1239877 0.299286E-05 0.420E-02 0.57 1.0 T 5 -147.1240004 -0.126599E-04 0.186E-02 0.57 1.0 T 6 -147.1240012 -0.816332E-06 0.739E-03 0.57 1.3 T 7 -147.1240026 -0.143292E-05 0.393E-03 0.57 2.4 T 8 -147.1240028 -0.180669E-06 0.256E-03 0.57 3.6 T 9 -147.1240028 0.339151E-08 0.201E-03 0.57 4.6 T 10 -147.1240030 -0.170844E-06 0.136E-03 0.57 6.9 T 11 -147.1240031 -0.832612E-07 0.133E-03 0.57 7.0 T 12 -147.1240031 -0.281310E-07 0.773E-04 0.57 12.1 T 13 -147.1240031 -0.143882E-07 0.210E-04 0.57 44.4 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.055 sec * total energy : -145.4018600 Eh change -0.2939373E-02 Eh gradient norm : 0.0108114 Eh/α predicted -0.2741643E-02 ( -6.73%) displ. norm : 0.2569491 α lambda -0.1059056E-02 maximum displ.: 0.1432217 α in ANC's #1, #10, #38, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -147.1265034 -0.147127E+03 0.549E-02 0.56 0.0 T 2 -147.1264844 0.190421E-04 0.918E-02 0.56 1.0 T 3 -147.1265233 -0.388600E-04 0.236E-02 0.56 1.0 T 4 -147.1265179 0.539575E-05 0.163E-02 0.56 1.0 T 5 -147.1265248 -0.696458E-05 0.674E-03 0.56 1.4 T 6 -147.1265250 -0.156386E-06 0.351E-03 0.56 2.7 T 7 -147.1265252 -0.257561E-06 0.191E-03 0.56 4.9 T 8 -147.1265253 -0.102978E-06 0.134E-03 0.56 6.9 T 9 -147.1265253 -0.219231E-08 0.961E-04 0.56 9.7 T 10 -147.1265254 -0.302583E-07 0.632E-04 0.56 14.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.059 sec * total energy : -145.4026453 Eh change -0.7852248E-03 Eh gradient norm : 0.0097515 Eh/α predicted -0.5645434E-03 ( -28.10%) displ. norm : 0.3443585 α lambda -0.9474254E-03 maximum displ.: 0.1497295 α in ANC's #1, #10, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -147.1241234 -0.147124E+03 0.690E-02 0.55 0.0 T 2 -147.1240897 0.336785E-04 0.123E-01 0.55 1.0 T 3 -147.1241547 -0.649905E-04 0.268E-02 0.55 1.0 T 4 -147.1241446 0.100692E-04 0.215E-02 0.55 1.0 T 5 -147.1241569 -0.123094E-04 0.999E-03 0.55 1.0 T 6 -147.1241571 -0.126852E-06 0.362E-03 0.55 2.6 T 7 -147.1241575 -0.444364E-06 0.260E-03 0.55 3.6 T 8 -147.1241578 -0.267681E-06 0.174E-03 0.55 5.4 T 9 -147.1241578 -0.173920E-07 0.111E-03 0.55 8.4 T 10 -147.1241578 -0.261330E-07 0.691E-04 0.55 13.5 T 11 -147.1241578 -0.926610E-08 0.673E-04 0.55 13.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.045 sec * total energy : -145.4033075 Eh change -0.6622458E-03 Eh gradient norm : 0.0074486 Eh/α predicted -0.5298973E-03 ( -19.98%) displ. norm : 0.3127428 α lambda -0.5305820E-03 maximum displ.: 0.1467709 α in ANC's #10, #1, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -147.1215331 -0.147122E+03 0.519E-02 0.55 0.0 T 2 -147.1215186 0.144606E-04 0.923E-02 0.55 1.0 T 3 -147.1215501 -0.315430E-04 0.205E-02 0.55 1.0 T 4 -147.1215478 0.231799E-05 0.134E-02 0.55 1.0 T 5 -147.1215512 -0.333777E-05 0.851E-03 0.55 1.1 T 6 -147.1215516 -0.474534E-06 0.223E-03 0.55 4.2 T 7 -147.1215516 0.147292E-07 0.189E-03 0.55 4.9 T 8 -147.1215518 -0.186408E-06 0.973E-04 0.55 9.6 T 9 -147.1215518 -0.800588E-08 0.759E-04 0.55 12.3 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.053 sec * total energy : -145.4037032 Eh change -0.3957474E-03 Eh gradient norm : 0.0059465 Eh/α predicted -0.2912402E-03 ( -26.41%) displ. norm : 0.3552332 α lambda -0.4674139E-03 maximum displ.: 0.1861326 α in ANC's #10, #1, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -147.1208625 -0.147121E+03 0.500E-02 0.56 0.0 T 2 -147.1208523 0.101412E-04 0.839E-02 0.56 1.0 T 3 -147.1208768 -0.245057E-04 0.218E-02 0.56 1.0 T 4 -147.1208764 0.446995E-06 0.143E-02 0.56 1.0 T 5 -147.1208781 -0.168186E-05 0.809E-03 0.56 1.2 T 6 -147.1208784 -0.299328E-06 0.180E-03 0.56 5.2 T 7 -147.1208784 0.180444E-08 0.180E-03 0.56 5.2 T 8 -147.1208784 -0.609496E-07 0.859E-04 0.56 10.9 T 9 -147.1208784 0.320597E-09 0.508E-04 0.56 18.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.053 sec * total energy : -145.4040541 Eh change -0.3508225E-03 Eh gradient norm : 0.0061288 Eh/α predicted -0.2632017E-03 ( -24.98%) displ. norm : 0.3788542 α lambda -0.3992477E-03 maximum displ.: 0.2150764 α in ANC's #10, #20, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -147.1217685 -0.147122E+03 0.488E-02 0.56 0.0 T 2 -147.1217541 0.143767E-04 0.809E-02 0.57 1.0 T 3 -147.1217796 -0.254291E-04 0.221E-02 0.56 1.0 T 4 -147.1217784 0.117704E-05 0.133E-02 0.56 1.0 T 5 -147.1217806 -0.221878E-05 0.680E-03 0.56 1.4 T 6 -147.1217809 -0.232278E-06 0.189E-03 0.56 4.9 T 7 -147.1217809 -0.179465E-07 0.186E-03 0.56 5.0 T 8 -147.1217809 -0.611008E-07 0.790E-04 0.56 11.8 T 9 -147.1217809 -0.657394E-09 0.753E-04 0.56 12.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.049 sec * total energy : -145.4043573 Eh change -0.3032372E-03 Eh gradient norm : 0.0062197 Eh/α predicted -0.2282787E-03 ( -24.72%) displ. norm : 0.4064598 α lambda -0.3622338E-03 maximum displ.: 0.2429823 α in ANC's #10, #5, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -147.1238365 -0.147124E+03 0.450E-02 0.57 0.0 T 2 -147.1238322 0.431239E-05 0.519E-02 0.58 1.0 T 3 -147.1238411 -0.889224E-05 0.299E-02 0.57 1.0 T 4 -147.1238399 0.122027E-05 0.151E-02 0.57 1.0 T 5 -147.1238433 -0.346548E-05 0.409E-03 0.58 2.3 T 6 -147.1238434 -0.809021E-07 0.186E-03 0.57 5.0 T 7 -147.1238434 -0.446321E-07 0.175E-03 0.57 5.3 T 8 -147.1238435 -0.742356E-07 0.968E-04 0.57 9.6 T 9 -147.1238435 -0.679077E-08 0.895E-04 0.57 10.4 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.059 sec * total energy : -145.4046221 Eh change -0.2647973E-03 Eh gradient norm : 0.0054219 Eh/α predicted -0.2110433E-03 ( -20.30%) displ. norm : 0.4153365 α lambda -0.3112476E-03 maximum displ.: 0.2578780 α in ANC's #10, #5, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -147.1247939 -0.147125E+03 0.491E-02 0.59 0.0 T 2 -147.1247738 0.200951E-04 0.797E-02 0.59 1.0 T 3 -147.1248042 -0.304315E-04 0.233E-02 0.59 1.0 T 4 -147.1247961 0.811597E-05 0.182E-02 0.59 1.0 T 5 -147.1248052 -0.905113E-05 0.603E-03 0.59 1.5 T 6 -147.1248055 -0.303406E-06 0.200E-03 0.59 4.7 T 7 -147.1248055 -0.265555E-07 0.172E-03 0.59 5.4 T 8 -147.1248056 -0.864935E-07 0.108E-03 0.59 8.6 T 9 -147.1248056 -0.114862E-07 0.894E-04 0.59 10.4 T 10 -147.1248056 -0.218846E-07 0.602E-04 0.59 15.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.052 sec * total energy : -145.4048367 Eh change -0.2145730E-03 Eh gradient norm : 0.0052947 Eh/α predicted -0.1824706E-03 ( -14.96%) displ. norm : 0.3914056 α lambda -0.3292686E-03 maximum displ.: 0.2270907 α in ANC's #10, #5, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -147.1278079 -0.147128E+03 0.391E-02 0.60 0.0 T 2 -147.1278055 0.241065E-05 0.352E-02 0.60 1.0 T 3 -147.1278085 -0.302534E-05 0.325E-02 0.60 1.0 T 4 -147.1278096 -0.106506E-05 0.118E-02 0.60 1.0 T 5 -147.1278132 -0.365676E-05 0.486E-03 0.60 1.9 T 6 -147.1278136 -0.314107E-06 0.119E-03 0.60 7.8 T 7 -147.1278136 0.101908E-07 0.121E-03 0.60 7.7 T 8 -147.1278136 -0.431598E-07 0.621E-04 0.60 15.0 T 9 -147.1278136 -0.497224E-08 0.619E-04 0.60 15.1 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.050 sec * total energy : -145.4050480 Eh change -0.2112887E-03 Eh gradient norm : 0.0061453 Eh/α predicted -0.1898688E-03 ( -10.14%) displ. norm : 0.4064474 α lambda -0.2869506E-03 maximum displ.: 0.2468747 α in ANC's #10, #5, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -147.1259325 -0.147126E+03 0.385E-02 0.61 0.0 T 2 -147.1259293 0.328364E-05 0.438E-02 0.62 1.0 T 3 -147.1259354 -0.613795E-05 0.245E-02 0.61 1.0 T 4 -147.1259343 0.109375E-05 0.165E-02 0.61 1.0 T 5 -147.1259364 -0.213525E-05 0.551E-03 0.61 1.7 T 6 -147.1259367 -0.235474E-06 0.101E-03 0.61 9.2 T 7 -147.1259367 -0.313520E-09 0.902E-04 0.61 10.3 T 8 -147.1259367 -0.215348E-07 0.473E-04 0.61 19.7 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.058 sec * total energy : -145.4052505 Eh change -0.2025259E-03 Eh gradient norm : 0.0055568 Eh/α predicted -0.1671778E-03 ( -17.45%) displ. norm : 0.3815613 α lambda -0.3230730E-03 maximum displ.: 0.1827479 α in ANC's #10, #5, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -147.1256869 -0.147126E+03 0.379E-02 0.62 0.0 T 2 -147.1256873 -0.402889E-06 0.431E-02 0.62 1.0 T 3 -147.1256947 -0.741511E-05 0.243E-02 0.62 1.0 T 4 -147.1256941 0.621805E-06 0.102E-02 0.62 1.0 T 5 -147.1256959 -0.181106E-05 0.861E-03 0.62 1.1 T 6 -147.1256963 -0.390027E-06 0.165E-03 0.62 5.7 T 7 -147.1256963 -0.160726E-07 0.124E-03 0.62 7.5 T 8 -147.1256964 -0.279439E-07 0.841E-04 0.62 11.1 T 9 -147.1256964 -0.132247E-07 0.633E-04 0.62 14.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.055 sec * total energy : -145.4054754 Eh change -0.2248912E-03 Eh gradient norm : 0.0042468 Eh/α predicted -0.1850618E-03 ( -17.71%) displ. norm : 0.3732183 α lambda -0.2192378E-03 maximum displ.: 0.1830963 α in ANC's #10, #5, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -147.1238896 -0.147124E+03 0.329E-02 0.63 0.0 T 2 -147.1238901 -0.555501E-06 0.300E-02 0.63 1.0 T 3 -147.1238928 -0.265858E-05 0.231E-02 0.63 1.0 T 4 -147.1238933 -0.549706E-06 0.720E-03 0.63 1.3 T 5 -147.1238948 -0.142505E-05 0.409E-03 0.63 2.3 T 6 -147.1238949 -0.109251E-06 0.130E-03 0.63 7.2 T 7 -147.1238949 -0.101002E-07 0.106E-03 0.63 8.8 T 8 -147.1238949 -0.109469E-07 0.681E-04 0.63 13.7 T 9 -147.1238949 -0.922606E-08 0.484E-04 0.63 19.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.050 sec * total energy : -145.4056429 Eh change -0.1675654E-03 Eh gradient norm : 0.0038693 Eh/α predicted -0.1248889E-03 ( -25.47%) displ. norm : 0.3911705 α lambda -0.2189384E-03 maximum displ.: 0.1902160 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -147.1240729 -0.147124E+03 0.341E-02 0.63 0.0 T 2 -147.1240712 0.178321E-05 0.351E-02 0.64 1.0 T 3 -147.1240757 -0.449720E-05 0.220E-02 0.63 1.0 T 4 -147.1240763 -0.655531E-06 0.862E-03 0.63 1.1 T 5 -147.1240777 -0.135524E-05 0.550E-03 0.63 1.7 T 6 -147.1240778 -0.120004E-06 0.128E-03 0.63 7.3 T 7 -147.1240778 -0.112084E-07 0.841E-04 0.63 11.1 T 8 -147.1240778 -0.943999E-08 0.860E-04 0.63 10.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.055 sec * total energy : -145.4058076 Eh change -0.1646407E-03 Eh gradient norm : 0.0043686 Eh/α predicted -0.1262209E-03 ( -23.34%) displ. norm : 0.4273996 α lambda -0.1903497E-03 maximum displ.: 0.2162660 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -147.1241640 -0.147124E+03 0.359E-02 0.64 0.0 T 2 -147.1241613 0.268381E-05 0.350E-02 0.64 1.0 T 3 -147.1241644 -0.308757E-05 0.245E-02 0.64 1.0 T 4 -147.1241661 -0.167185E-05 0.719E-03 0.64 1.3 T 5 -147.1241669 -0.869929E-06 0.419E-03 0.64 2.2 T 6 -147.1241670 -0.929803E-07 0.101E-03 0.64 9.3 T 7 -147.1241670 0.504383E-08 0.707E-04 0.64 13.2 T 8 -147.1241670 -0.223797E-07 0.476E-04 0.64 19.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.046 sec * total energy : -145.4059548 Eh change -0.1472293E-03 Eh gradient norm : 0.0041341 Eh/α predicted -0.1125625E-03 ( -23.55%) displ. norm : 0.4014892 α lambda -0.1917323E-03 maximum displ.: 0.2116430 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -147.1268625 -0.147127E+03 0.322E-02 0.64 0.0 T 2 -147.1268600 0.245886E-05 0.322E-02 0.64 1.0 T 3 -147.1268627 -0.264411E-05 0.223E-02 0.64 1.0 T 4 -147.1268641 -0.142529E-05 0.799E-03 0.64 1.2 T 5 -147.1268646 -0.535414E-06 0.232E-03 0.64 4.0 T 6 -147.1268646 -0.811337E-08 0.110E-03 0.64 8.5 T 7 -147.1268647 -0.226717E-07 0.735E-04 0.64 12.7 T 8 -147.1268647 -0.856676E-08 0.388E-04 0.64 24.0 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.058 sec * total energy : -145.4060958 Eh change -0.1409359E-03 Eh gradient norm : 0.0033129 Eh/α predicted -0.1113242E-03 ( -21.01%) displ. norm : 0.4716436 α lambda -0.1702031E-03 maximum displ.: 0.2548035 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -147.1258434 -0.147126E+03 0.374E-02 0.65 0.0 T 2 -147.1258417 0.165485E-05 0.316E-02 0.65 1.0 T 3 -147.1258417 0.110188E-07 0.313E-02 0.65 1.0 T 4 -147.1258442 -0.247223E-05 0.808E-03 0.65 1.2 T 5 -147.1258458 -0.167869E-05 0.339E-03 0.65 2.7 T 6 -147.1258459 -0.974878E-07 0.124E-03 0.65 7.5 T 7 -147.1258460 -0.738044E-08 0.929E-04 0.65 10.0 T 8 -147.1258460 -0.279823E-07 0.546E-04 0.65 17.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.045 sec * total energy : -145.4062216 Eh change -0.1258649E-03 Eh gradient norm : 0.0034256 Eh/α predicted -0.1040344E-03 ( -17.34%) displ. norm : 0.3977545 α lambda -0.1807861E-03 maximum displ.: 0.2143655 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -147.1288829 -0.147129E+03 0.281E-02 0.65 0.0 T 2 -147.1288833 -0.311231E-06 0.215E-02 0.65 1.0 T 3 -147.1288819 0.130732E-05 0.275E-02 0.65 1.0 T 4 -147.1288838 -0.180239E-05 0.653E-03 0.65 1.4 T 5 -147.1288850 -0.128978E-05 0.319E-03 0.65 2.9 T 6 -147.1288851 -0.100954E-06 0.883E-04 0.65 10.6 T 7 -147.1288851 0.208412E-07 0.916E-04 0.65 10.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.048 sec * total energy : -145.4063435 Eh change -0.1219128E-03 Eh gradient norm : 0.0043095 Eh/α predicted -0.1046974E-03 ( -14.12%) displ. norm : 0.4257385 α lambda -0.1372940E-03 maximum displ.: 0.2414282 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -147.1267074 -0.147127E+03 0.338E-02 0.65 0.0 T 2 -147.1267032 0.420225E-05 0.434E-02 0.65 1.0 T 3 -147.1267093 -0.610478E-05 0.202E-02 0.65 1.0 T 4 -147.1267081 0.122258E-05 0.987E-03 0.65 1.0 T 5 -147.1267099 -0.183114E-05 0.360E-03 0.65 2.6 T 6 -147.1267100 -0.108921E-06 0.901E-04 0.65 10.3 T 7 -147.1267100 0.257160E-09 0.782E-04 0.65 11.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.046 sec * total energy : -145.4064483 Eh change -0.1047385E-03 Eh gradient norm : 0.0038663 Eh/α predicted -0.8109014E-04 ( -22.58%) displ. norm : 0.3090965 α lambda -0.1443697E-03 maximum displ.: 0.1624505 α in ANC's #5, #6, #4, ... * RMSD in coord.: 0.5407134 α energy gain -0.1773871E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9459433226495100E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010040 0.010149 0.010224 0.010260 0.010469 0.010494 0.010804 0.010900 0.011076 0.011128 Highest eigenvalues 1.392696 1.397113 1.423944 1.475152 1.485166 1.638542 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -147.1271781 -0.147127E+03 0.292E-02 0.65 0.0 T 2 -147.1271728 0.533933E-05 0.478E-02 0.65 1.0 T 3 -147.1271803 -0.756512E-05 0.134E-02 0.65 1.0 T 4 -147.1271802 0.960987E-07 0.487E-03 0.65 1.9 T 5 -147.1271806 -0.392072E-06 0.278E-03 0.65 3.4 T 6 -147.1271807 -0.507890E-07 0.113E-03 0.65 8.2 T 7 -147.1271807 -0.179224E-07 0.878E-04 0.65 10.6 T 8 -147.1271807 -0.118092E-07 0.709E-04 0.65 13.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.046 sec * total energy : -145.4065502 Eh change -0.1018848E-03 Eh gradient norm : 0.0027583 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0559117 α lambda -0.5472421E-04 maximum displ.: 0.0284299 α in ANC's #1, #13, #26, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -147.1271215 -0.147127E+03 0.790E-03 0.64 0.0 T 2 -147.1271215 -0.246266E-08 0.801E-03 0.64 1.2 T 3 -147.1271218 -0.265121E-06 0.486E-03 0.64 1.9 T 4 -147.1271218 0.258285E-08 0.264E-03 0.64 3.5 T 5 -147.1271219 -0.622974E-07 0.135E-03 0.64 6.9 T 6 -147.1271219 -0.185696E-07 0.458E-04 0.64 20.4 T 7 -147.1271219 -0.607429E-09 0.420E-04 0.64 22.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.048 sec * total energy : -145.4065968 Eh change -0.4659439E-04 Eh gradient norm : 0.0013904 Eh/α predicted -0.2750366E-04 ( -40.97%) displ. norm : 0.2652458 α lambda -0.1177062E-03 maximum displ.: 0.1360618 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -147.1261924 -0.147126E+03 0.333E-02 0.64 0.0 T 2 -147.1261898 0.253105E-05 0.359E-02 0.64 1.0 T 3 -147.1261959 -0.604740E-05 0.197E-02 0.64 1.0 T 4 -147.1261947 0.114552E-05 0.136E-02 0.64 1.0 T 5 -147.1261970 -0.226261E-05 0.555E-03 0.64 1.7 T 6 -147.1261972 -0.200442E-06 0.177E-03 0.64 5.3 T 7 -147.1261972 -0.246423E-07 0.125E-03 0.64 7.4 T 8 -147.1261972 -0.236861E-07 0.939E-04 0.64 9.9 T 9 -147.1261973 -0.918371E-08 0.678E-04 0.64 13.8 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.045 sec * total energy : -145.4066848 Eh change -0.8808098E-04 Eh gradient norm : 0.0034534 Eh/α predicted -0.6069419E-04 ( -31.09%) displ. norm : 0.0747556 α lambda -0.4036864E-04 maximum displ.: 0.0435023 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -147.1262685 -0.147126E+03 0.883E-03 0.64 0.0 T 2 -147.1262683 0.152190E-06 0.855E-03 0.64 1.1 T 3 -147.1262685 -0.167483E-06 0.700E-03 0.64 1.3 T 4 -147.1262686 -0.869945E-07 0.257E-03 0.64 3.6 T 5 -147.1262687 -0.911150E-07 0.114E-03 0.64 8.2 T 6 -147.1262687 -0.989780E-08 0.365E-04 0.64 25.5 T 7 -147.1262687 -0.120883E-08 0.344E-04 0.64 27.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.068 sec * total energy : -145.4067199 Eh change -0.3509693E-04 Eh gradient norm : 0.0027327 Eh/α predicted -0.2029791E-04 ( -42.17%) displ. norm : 0.2485632 α lambda -0.1293525E-03 maximum displ.: 0.1378422 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -147.1265355 -0.147127E+03 0.271E-02 0.64 0.0 T 2 -147.1265345 0.970453E-06 0.260E-02 0.65 1.0 T 3 -147.1265353 -0.822692E-06 0.207E-02 0.64 1.0 T 4 -147.1265363 -0.969190E-06 0.740E-03 0.64 1.3 T 5 -147.1265366 -0.255875E-06 0.201E-03 0.64 4.6 T 6 -147.1265366 -0.340155E-07 0.793E-04 0.64 11.8 T 7 -147.1265366 -0.241229E-08 0.802E-04 0.64 11.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -145.4068141 Eh change -0.9417067E-04 Eh gradient norm : 0.0016397 Eh/α predicted -0.6867352E-04 ( -27.08%) displ. norm : 0.3994631 α lambda -0.7757239E-04 maximum displ.: 0.2243028 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -147.1258828 -0.147126E+03 0.415E-02 0.65 0.0 T 2 -147.1258817 0.102757E-05 0.340E-02 0.65 1.0 T 3 -147.1258799 0.181649E-05 0.366E-02 0.65 1.0 T 4 -147.1258843 -0.434122E-05 0.920E-03 0.65 1.0 T 5 -147.1258848 -0.516395E-06 0.276E-03 0.65 3.4 T 6 -147.1258848 -0.551763E-07 0.116E-03 0.65 8.1 T 7 -147.1258848 -0.109101E-07 0.112E-03 0.65 8.3 T 8 -147.1258849 -0.886948E-08 0.502E-04 0.65 18.6 T 9 -147.1258849 -0.449754E-08 0.360E-04 0.65 25.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.060 sec * total energy : -145.4068869 Eh change -0.7282929E-04 Eh gradient norm : 0.0036950 Eh/α predicted -0.4154029E-04 ( -42.96%) displ. norm : 0.1446312 α lambda -0.5030420E-04 maximum displ.: 0.0847489 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -147.1263836 -0.147126E+03 0.150E-02 0.65 0.0 T 2 -147.1263835 0.174456E-06 0.138E-02 0.65 1.0 T 3 -147.1263836 -0.142478E-06 0.123E-02 0.65 1.0 T 4 -147.1263839 -0.255492E-06 0.269E-03 0.65 3.5 T 5 -147.1263840 -0.169548E-06 0.129E-03 0.65 7.2 T 6 -147.1263840 -0.841777E-08 0.418E-04 0.65 22.3 T 7 -147.1263840 -0.941725E-09 0.351E-04 0.65 26.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -145.4069316 Eh change -0.4468765E-04 Eh gradient norm : 0.0027620 Eh/α predicted -0.2567874E-04 ( -42.54%) displ. norm : 0.3244819 α lambda -0.1127072E-03 maximum displ.: 0.1880410 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -147.1270596 -0.147127E+03 0.330E-02 0.64 0.0 T 2 -147.1270587 0.861086E-06 0.296E-02 0.64 1.0 T 3 -147.1270591 -0.350035E-06 0.274E-02 0.64 1.0 T 4 -147.1270605 -0.140984E-05 0.705E-03 0.64 1.3 T 5 -147.1270613 -0.786661E-06 0.352E-03 0.64 2.6 T 6 -147.1270614 -0.588310E-07 0.764E-04 0.64 12.2 T 7 -147.1270614 -0.420354E-08 0.751E-04 0.64 12.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.048 sec * total energy : -145.4070165 Eh change -0.8486004E-04 Eh gradient norm : 0.0012199 Eh/α predicted -0.6229317E-04 ( -26.59%) displ. norm : 0.5115044 α lambda -0.7300546E-04 maximum displ.: 0.2947720 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -147.1262885 -0.147126E+03 0.498E-02 0.64 0.0 T 2 -147.1262859 0.267233E-05 0.436E-02 0.64 1.0 T 3 -147.1262851 0.769668E-06 0.437E-02 0.64 1.0 T 4 -147.1262901 -0.496193E-05 0.881E-03 0.64 1.1 T 5 -147.1262912 -0.116312E-05 0.391E-03 0.64 2.4 T 6 -147.1262913 -0.100595E-06 0.995E-04 0.64 9.4 T 7 -147.1262913 -0.211648E-08 0.106E-03 0.64 8.8 T 8 -147.1262913 -0.116014E-07 0.490E-04 0.64 19.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.049 sec * total energy : -145.4070848 Eh change -0.6831771E-04 Eh gradient norm : 0.0026420 Eh/α predicted -0.4075035E-04 ( -40.35%) displ. norm : 0.1622536 α lambda -0.4196175E-04 maximum displ.: 0.0913815 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -147.1272730 -0.147127E+03 0.137E-02 0.64 0.0 T 2 -147.1272730 0.275060E-07 0.112E-02 0.64 1.0 T 3 -147.1272729 0.134773E-06 0.123E-02 0.64 1.0 T 4 -147.1272733 -0.400452E-06 0.219E-03 0.64 4.3 T 5 -147.1272733 -0.496193E-07 0.124E-03 0.64 7.5 T 6 -147.1272733 -0.140584E-07 0.796E-04 0.64 11.7 T 7 -147.1272733 -0.133174E-07 0.775E-04 0.64 12.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.051 sec * total energy : -145.4071189 Eh change -0.3408960E-04 Eh gradient norm : 0.0021717 Eh/α predicted -0.2153380E-04 ( -36.83%) displ. norm : 0.3352742 α lambda -0.7200587E-04 maximum displ.: 0.1866589 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -147.1275953 -0.147128E+03 0.291E-02 0.64 0.0 T 2 -147.1275948 0.490003E-06 0.236E-02 0.64 1.0 T 3 -147.1275938 0.967285E-06 0.267E-02 0.64 1.0 T 4 -147.1275959 -0.204002E-05 0.450E-03 0.64 2.1 T 5 -147.1275961 -0.270761E-06 0.231E-03 0.64 4.0 T 6 -147.1275962 -0.423285E-07 0.108E-03 0.64 8.7 T 7 -147.1275962 -0.196242E-07 0.113E-03 0.64 8.2 T 8 -147.1275962 -0.252098E-07 0.679E-04 0.64 13.7 T 9 -147.1275962 -0.129565E-07 0.457E-04 0.64 20.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.054 sec * total energy : -145.4071759 Eh change -0.5700357E-04 Eh gradient norm : 0.0011635 Eh/α predicted -0.4005745E-04 ( -29.73%) displ. norm : 0.5362893 α lambda -0.6098179E-04 maximum displ.: 0.2896017 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -147.1270396 -0.147127E+03 0.455E-02 0.64 0.0 T 2 -147.1270378 0.177499E-05 0.383E-02 0.65 1.0 T 3 -147.1270366 0.123212E-05 0.400E-02 0.64 1.0 T 4 -147.1270407 -0.411515E-05 0.813E-03 0.65 1.1 T 5 -147.1270418 -0.109279E-05 0.370E-03 0.64 2.5 T 6 -147.1270419 -0.113128E-06 0.136E-03 0.65 6.9 T 7 -147.1270419 -0.157237E-07 0.139E-03 0.65 6.7 T 8 -147.1270420 -0.426490E-07 0.881E-04 0.65 10.6 T 9 -147.1270420 -0.146111E-07 0.669E-04 0.65 13.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.051 sec * total energy : -145.4072338 Eh change -0.5786674E-04 Eh gradient norm : 0.0017634 Eh/α predicted -0.3439073E-04 ( -40.57%) displ. norm : 0.2264553 α lambda -0.3021067E-04 maximum displ.: 0.1029151 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -147.1279844 -0.147128E+03 0.171E-02 0.65 0.0 T 2 -147.1279841 0.348758E-06 0.159E-02 0.65 1.0 T 3 -147.1279844 -0.339204E-06 0.138E-02 0.65 1.0 T 4 -147.1279847 -0.292482E-06 0.373E-03 0.65 2.5 T 5 -147.1279851 -0.357080E-06 0.197E-03 0.65 4.7 T 6 -147.1279851 -0.333117E-07 0.978E-04 0.65 9.5 T 7 -147.1279851 -0.690756E-08 0.969E-04 0.65 9.6 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.046 sec * total energy : -145.4072686 Eh change -0.3480832E-04 Eh gradient norm : 0.0019565 Eh/α predicted -0.1545087E-04 ( -55.61%) displ. norm : 0.3451793 α lambda -0.4318527E-04 maximum displ.: 0.1664710 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -147.1272081 -0.147127E+03 0.284E-02 0.65 0.0 T 2 -147.1272074 0.715506E-06 0.231E-02 0.65 1.0 T 3 -147.1272061 0.129646E-05 0.271E-02 0.65 1.0 T 4 -147.1272086 -0.245833E-05 0.309E-03 0.65 3.0 T 5 -147.1272088 -0.254106E-06 0.161E-03 0.65 5.8 T 6 -147.1272088 -0.172280E-07 0.532E-04 0.65 17.5 T 7 -147.1272088 0.316325E-08 0.461E-04 0.65 20.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.068 sec * total energy : -145.4073128 Eh change -0.4428071E-04 Eh gradient norm : 0.0011387 Eh/α predicted -0.2273769E-04 ( -48.65%) displ. norm : 0.2057263 α lambda -0.2851122E-04 maximum displ.: 0.1027178 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -147.1277664 -0.147128E+03 0.159E-02 0.65 0.0 T 2 -147.1277661 0.301711E-06 0.153E-02 0.65 1.0 T 3 -147.1277665 -0.391685E-06 0.124E-02 0.65 1.0 T 4 -147.1277668 -0.227743E-06 0.385E-03 0.65 2.4 T 5 -147.1277670 -0.237718E-06 0.176E-03 0.65 5.3 T 6 -147.1277670 -0.303342E-07 0.768E-04 0.65 12.1 T 7 -147.1277670 0.351534E-08 0.681E-04 0.65 13.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.059 sec * total energy : -145.4073400 Eh change -0.2715309E-04 Eh gradient norm : 0.0013998 Eh/α predicted -0.1452471E-04 ( -46.51%) displ. norm : 0.1604131 α lambda -0.1824456E-04 maximum displ.: 0.0836505 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -147.1276321 -0.147128E+03 0.135E-02 0.65 0.0 T 2 -147.1276318 0.277529E-06 0.135E-02 0.65 1.0 T 3 -147.1276321 -0.309037E-06 0.102E-02 0.65 1.0 T 4 -147.1276323 -0.211725E-06 0.257E-03 0.65 3.6 T 5 -147.1276324 -0.816001E-07 0.131E-03 0.65 7.1 T 6 -147.1276324 -0.124180E-07 0.354E-04 0.65 26.4 T 7 -147.1276324 -0.100300E-08 0.405E-04 0.65 23.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.059 sec * total energy : -145.4073605 Eh change -0.2054317E-04 Eh gradient norm : 0.0011143 Eh/α predicted -0.9231643E-05 ( -55.06%) displ. norm : 0.2062434 α lambda -0.2357568E-04 maximum displ.: 0.1089707 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -147.1274850 -0.147127E+03 0.180E-02 0.65 0.0 T 2 -147.1274839 0.101878E-05 0.234E-02 0.65 1.0 T 3 -147.1274857 -0.175612E-05 0.105E-02 0.65 1.0 T 4 -147.1274856 0.946360E-07 0.472E-03 0.65 2.0 T 5 -147.1274859 -0.279445E-06 0.243E-03 0.65 3.8 T 6 -147.1274859 -0.508521E-07 0.428E-04 0.65 21.8 T 7 -147.1274859 0.560533E-09 0.448E-04 0.65 20.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.067 sec * total energy : -145.4073852 Eh change -0.2464672E-04 Eh gradient norm : 0.0011184 Eh/α predicted -0.1201377E-04 ( -51.26%) displ. norm : 0.1707415 α lambda -0.1485816E-04 maximum displ.: 0.0937347 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -147.1273063 -0.147127E+03 0.162E-02 0.65 0.0 T 2 -147.1273048 0.152996E-05 0.240E-02 0.65 1.0 T 3 -147.1273070 -0.220939E-05 0.822E-03 0.65 1.1 T 4 -147.1273068 0.137761E-06 0.472E-03 0.65 2.0 T 5 -147.1273071 -0.239317E-06 0.216E-03 0.65 4.3 T 6 -147.1273071 -0.392843E-07 0.481E-04 0.65 19.4 T 7 -147.1273071 -0.918192E-09 0.439E-04 0.65 21.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.050 sec * total energy : -145.4074002 Eh change -0.1497830E-04 Eh gradient norm : 0.0007847 Eh/α predicted -0.7527252E-05 ( -49.75%) displ. norm : 0.1384133 α lambda -0.9773391E-05 maximum displ.: 0.0764043 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -147.1275010 -0.147128E+03 0.144E-02 0.65 0.0 T 2 -147.1274996 0.136950E-05 0.222E-02 0.65 1.0 T 3 -147.1275014 -0.176751E-05 0.704E-03 0.65 1.3 T 4 -147.1275014 0.594488E-07 0.421E-03 0.65 2.2 T 5 -147.1275015 -0.124893E-06 0.130E-03 0.65 7.2 T 6 -147.1275015 -0.158280E-07 0.327E-04 0.65 28.5 T 7 -147.1275015 0.189715E-09 0.320E-04 0.65 29.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -145.4074101 Eh change -0.9931276E-05 Eh gradient norm : 0.0007998 Eh/α predicted -0.4931322E-05 ( -50.35%) displ. norm : 0.1259966 α lambda -0.1009112E-04 maximum displ.: 0.0714460 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -147.1275097 -0.147128E+03 0.143E-02 0.65 0.0 T 2 -147.1275077 0.192024E-05 0.241E-02 0.65 1.0 T 3 -147.1275102 -0.250299E-05 0.639E-03 0.65 1.5 T 4 -147.1275101 0.138494E-06 0.530E-03 0.65 1.8 T 5 -147.1275103 -0.216783E-06 0.130E-03 0.65 7.2 T 6 -147.1275103 -0.183849E-07 0.747E-04 0.65 12.5 T 7 -147.1275103 -0.611581E-08 0.686E-04 0.65 13.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.056 sec * total energy : -145.4074206 Eh change -0.1049586E-04 Eh gradient norm : 0.0007009 Eh/α predicted -0.5081657E-05 ( -51.58%) displ. norm : 0.1296746 α lambda -0.9923406E-05 maximum displ.: 0.0716715 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -147.1273667 -0.147127E+03 0.159E-02 0.65 0.0 T 2 -147.1273650 0.168942E-05 0.236E-02 0.65 1.0 T 3 -147.1273673 -0.228211E-05 0.815E-03 0.65 1.1 T 4 -147.1273671 0.266373E-06 0.540E-03 0.65 1.7 T 5 -147.1273674 -0.328577E-06 0.181E-03 0.65 5.2 T 6 -147.1273674 -0.427360E-07 0.379E-04 0.65 24.6 T 7 -147.1273674 -0.973415E-09 0.413E-04 0.65 22.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.053 sec * total energy : -145.4074304 Eh change -0.9805516E-05 Eh gradient norm : 0.0007815 Eh/α predicted -0.5003583E-05 ( -48.97%) displ. norm : 0.1014966 α lambda -0.6842193E-05 maximum displ.: 0.0583027 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -147.1272381 -0.147127E+03 0.109E-02 0.65 0.0 T 2 -147.1272377 0.479111E-06 0.140E-02 0.65 1.0 T 3 -147.1272384 -0.766063E-06 0.665E-03 0.65 1.4 T 4 -147.1272383 0.151322E-06 0.312E-03 0.65 3.0 T 5 -147.1272385 -0.238504E-06 0.185E-03 0.65 5.0 T 6 -147.1272385 -0.215866E-07 0.466E-04 0.65 20.0 T 7 -147.1272385 -0.226967E-08 0.424E-04 0.65 22.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -145.4074371 Eh change -0.6725932E-05 Eh gradient norm : 0.0006360 Eh/α predicted -0.3440274E-05 ( -48.85%) displ. norm : 0.0808329 α lambda -0.4877997E-05 maximum displ.: 0.0464225 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.3925373 α energy gain -0.9888512E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9591234551897681E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010035 0.010052 0.010133 0.010238 0.010343 0.010510 0.010512 0.010819 0.010901 0.011100 0.011149 Highest eigenvalues 1.393538 1.397634 1.426615 1.470394 1.482744 1.649000 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -147.1272403 -0.147127E+03 0.864E-03 0.65 0.0 T 2 -147.1272401 0.121401E-06 0.876E-03 0.65 1.1 T 3 -147.1272403 -0.181830E-06 0.676E-03 0.65 1.4 T 4 -147.1272403 -0.420044E-09 0.246E-03 0.65 3.8 T 5 -147.1272404 -0.126020E-06 0.124E-03 0.65 7.5 T 6 -147.1272405 -0.934125E-08 0.279E-04 0.65 33.5 T 7 -147.1272405 -0.452161E-09 0.243E-04 0.65 38.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.056 sec * total energy : -145.4074425 Eh change -0.5355655E-05 Eh gradient norm : 0.0004581 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0178246 α lambda -0.2631590E-06 maximum displ.: 0.0075659 α in ANC's #3, #4, #15, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -147.1274011 -0.147127E+03 0.261E-03 0.65 0.0 T 2 -147.1274011 0.525999E-07 0.441E-03 0.65 2.1 T 3 -147.1274012 -0.949190E-07 0.116E-03 0.65 8.0 T 4 -147.1274012 0.871245E-08 0.930E-04 0.65 10.0 T 5 -147.1274012 -0.111555E-07 0.582E-04 0.65 16.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.067 sec * total energy : -145.4074452 Eh change -0.2701602E-05 Eh gradient norm : 0.0002343 Eh/α predicted -0.1141995E-05 ( -57.73%) displ. norm : 0.0545724 α lambda -0.4743280E-05 maximum displ.: 0.0233233 α in ANC's #3, #4, #15, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0187356 Eh -11.7568 kcal/mol total RMSD : 0.8330688 a0 0.4408 Å total power (kW/mol): -1.1179629 (step) -5.3631 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.172 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.555 sec ( 6.049%) ANC generation ... 0 min, 0.039 sec ( 0.424%) coordinate transformation ... 0 min, 0.004 sec ( 0.039%) single point calculation ... 0 min, 8.534 sec ( 93.047%) optimization log ... 0 min, 0.015 sec ( 0.167%) hessian update ... 0 min, 0.005 sec ( 0.059%) rational function ... 0 min, 0.012 sec ( 0.130%) ================ final structure: ================ 115 xtb: 6.5.1 (b24c23e) N -2.70594764458694 -3.71541669152392 2.74294655984274 C -1.89343538727901 -4.67472838524848 2.00647439238539 C -2.31171317679549 -6.09481761224417 2.36633970357840 N -3.72955966592977 -6.06203984843025 2.70045927486216 C -4.52608839668445 -5.93373152581357 1.49056266266627 C -5.92741509476051 -5.46484128399738 1.85734372962748 N -5.89523890206707 -4.54553112411275 2.98591977408316 Mo -4.14663769946866 -4.35649754757415 3.96566953186937 N -3.20158702749226 -5.67125690242767 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4.16377122278399 H 3.46235990222154 -1.53388244465495 2.80111872080819 H -3.96345895478837 -1.62007690428889 3.58566569775863 H -2.28608200486818 -1.41434180299429 4.15283236978792 H -2.01919897670195 0.45664366941578 2.48363100426588 H -3.33854944259305 0.76629072253143 3.59980023965295 H -3.98921523081729 1.24732820262486 1.23707041089030 H -4.98756061045698 -0.01191123442979 1.96291919534925 H -2.64658123487779 -0.41694042839613 0.05504476284967 H -4.34298162746861 -0.70814325548990 -0.28666382477691 H -3.12943709950735 -2.80386713351475 0.18764662599804 H -4.45111234299117 -2.52989111624159 1.33566551186026 H -8.85536435895471 -5.24753485213974 4.52979770196518 H -7.81850946734329 -6.35678804194758 3.65629179875063 H -7.33171186244896 -5.04806227348395 6.34186100897566 H -5.95680319667313 -5.57847106652419 5.35071555798701 H -6.54461251269918 -7.33375809931095 6.92860686663262 H -6.96074090568514 -7.89700242524619 5.30874284962009 H -9.35229316467224 -7.35844160842668 5.72029160712232 H -8.93187716497407 -6.73130669499949 7.33665048215110 H -6.70366360641524 -3.12784073125212 5.19098907171319 H -8.38187854275454 -2.92595841752654 4.68995524032896 H -7.05405742490630 -0.86440478011469 4.21601870718820 H -5.98731982120896 -1.83654170530247 3.16780551874083 H -7.67953823502583 -0.64345651666322 1.81460555745970 H -8.97531974017545 -1.38152847252462 2.75712964132315 H -6.92777458718473 -2.85774088808836 1.05037737789320 H -8.63876166579610 -2.65058787608899 0.66611272664997 H -8.36067218935496 -4.87795999159044 1.64172371606918 H -9.25367935304423 -3.85987905857741 2.74562467015004 H -4.44359284798327 -4.70748940124957 7.08917847523432 H -3.99627879764769 -6.31209274044204 7.66264016716899 H -2.42989342259217 -5.33038826978573 9.30946862804941 H -2.84156517877946 -3.70927771924677 8.76251923090461 H -4.78067549170206 -5.74539141170221 9.94678783993867 H -5.22378843348740 -4.12133335550564 9.42092190619929 H -3.58540710570832 -3.18169747071832 11.11488220593719 H -4.92962909239419 -4.10625465704669 11.83761747349399 H -1.91960740724092 -7.45541601497341 6.79071508449697 H -1.22533657597863 -6.28509376678293 7.87590261032262 H -0.48394714247976 -6.34662667480201 4.93734610573311 H 0.40819075312051 -7.23832950865824 6.16398808904024 H 1.32702156251212 -5.30528340261971 7.08526198085533 H 1.05472991365205 -4.70626964888611 5.45813217672097 H 0.06042761273712 -3.03084103232360 6.77362748668751 H -0.51015122164222 -4.16292853633654 7.98743544632586 H -2.35014400707894 -3.22770076878871 6.61821015799349 H -1.61413719800685 -3.89183606254309 5.15437454683983 N -4.55078438594837 -3.18683636997863 5.29176496265180 N -4.52150852333464 -2.00915372114927 6.06984865297240 H -3.69815646254605 -1.39160932099798 5.84417797876528 H -4.48210918415959 -2.21939140872230 7.09415066678075 H -5.37987749872106 -1.43393667082936 5.91005870835122 Bond Distances (Angstroems) --------------------------- N1-C2=1.4570 N1-Mo8=1.9954 N1-C24=1.4757 C2-N1=1.4570 C2-C3=1.5235 C2-H20=1.0974 C2-H21=1.1010 C3-C2=1.5235 C3-N4=1.4571 C3-H22=1.0898 C3-H23=1.0998 N4-C3=1.4571 N4-C5=1.4542 N4-Mo8=2.1642 N4-C11=1.4567 C5-N4=1.4542 C5-C6=1.5225 C5-H18=1.0927 C5-H19=1.1014 C6-C5=1.5225 C6-N7=1.4560 C6-H16=1.0988 C6-H17=1.1022 N7-C6=1.4560 N7-Mo8=2.0133 N7-C35=1.4725 Mo8-N1=1.9954 Mo8-N4=2.1642 Mo8-N7=2.0133 Mo8-N9=2.0001 Mo8-N111=1.8138 N9-Mo8=2.0001 N9-C10=1.4494 N9-C46=1.4677 C10-N9=1.4494 C10-C11=1.5344 C10-H12=1.1020 C10-H13=1.0985 C11-N4=1.4567 C11-C10=1.5344 C11-H14=1.0918 C11-H15=1.1007 H12-C10=1.1020 H13-C10=1.0985 H14-C11=1.0918 H15-C11=1.1007 H16-C6=1.0988 H17-C6=1.1022 H18-C5=1.0927 H19-C5=1.1014 H20-C2=1.0974 H21-C2=1.1010 H22-C3=1.0898 H23-C3=1.0998 C24-N1=1.4757 C24-C25=1.5482 C24-C30=1.5375 C24-C34=1.5519 C25-C24=1.5482 C25-C26=1.5296 C25-H57=1.0901 C25-H58=1.0887 C26-C25=1.5296 C26-C27=1.5301 C26-H59=1.0899 C26-H60=1.0898 C27-C26=1.5301 C27-C28=1.5186 C27-H61=1.0920 C27-H62=1.0928 C28-C27=1.5186 C28-Cl29=1.7962 C28-H63=1.0892 C28-H64=1.0899 Cl29-C28=1.7962 C30-C24=1.5375 C30-C31=1.5286 C30-H65=1.0914 C30-H66=1.0916 C31-C30=1.5286 C31-C32=1.5253 C31-H67=1.0896 C31-H68=1.0924 C32-C31=1.5253 C32-C33=1.5247 C32-H69=1.0918 C32-H70=1.0914 C33-C32=1.5247 C33-C34=1.5278 C33-H71=1.0915 C33-H72=1.0929 C34-C24=1.5519 C34-C33=1.5278 C34-H73=1.0926 C34-H74=1.0971 C35-N7=1.4725 C35-C36=1.5598 C35-C41=1.5398 C35-C45=1.5518 C36-C35=1.5598 C36-C37=1.5273 C36-H75=1.0902 C36-H76=1.0919 C37-C36=1.5273 C37-C38=1.5314 C37-H77=1.0901 C37-H78=1.1031 C38-C37=1.5314 C38-C39=1.5209 C38-H79=1.0912 C38-H80=1.0917 C39-C38=1.5209 C39-Cl40=1.8025 C39-H81=1.0882 C39-H82=1.0891 Cl40-C39=1.8025 C41-C35=1.5398 C41-C42=1.5265 C41-H83=1.0881 C41-H84=1.0917 C42-C41=1.5265 C42-C43=1.5248 C42-H85=1.0934 C42-H86=1.0932 C43-C42=1.5248 C43-C44=1.5236 C43-H87=1.0920 C43-H88=1.0928 C44-C43=1.5236 C44-C45=1.5267 C44-H89=1.0919 C44-H90=1.0924 C45-C35=1.5518 C45-C44=1.5267 C45-H91=1.0898 C45-H92=1.0923 C46-N9=1.4677 C46-C47=1.5551 C46-C52=1.5454 C46-C56=1.5498 C47-C46=1.5551 C47-C48=1.5281 C47-H93=1.0949 C47-H94=1.0921 C48-C47=1.5281 C48-C49=1.5299 C48-H95=1.0894 C48-H96=1.0905 C49-C48=1.5299 C49-C50=1.5199 C49-H97=1.0910 C49-H98=1.0925 C50-C49=1.5199 C50-Cl51=1.8040 C50-H99=1.0892 C50-H100=1.0892 Cl51-C50=1.8040 C52-C46=1.5454 C52-C53=1.5250 C52-H101=1.0887 C52-H102=1.0889 C53-C52=1.5250 C53-C54=1.5334 C53-H103=1.0912 C53-H104=1.0920 C54-C53=1.5334 C54-C55=1.5305 C54-H105=1.0921 C54-H106=1.0902 C55-C54=1.5305 C55-C56=1.5283 C55-H107=1.0916 C55-H108=1.0901 C56-C46=1.5498 C56-C55=1.5283 C56-H109=1.0884 C56-H110=1.0951 H57-C25=1.0901 H58-C25=1.0887 H59-C26=1.0899 H60-C26=1.0898 H61-C27=1.0920 H62-C27=1.0928 H63-C28=1.0892 H64-C28=1.0899 H65-C30=1.0914 H66-C30=1.0916 H67-C31=1.0896 H68-C31=1.0924 H69-C32=1.0918 H70-C32=1.0914 H71-C33=1.0915 H72-C33=1.0929 H73-C34=1.0926 H74-C34=1.0971 H75-C36=1.0902 H76-C36=1.0919 H77-C37=1.0901 H78-C37=1.1031 H79-C38=1.0912 H80-C38=1.0917 H81-C39=1.0882 H82-C39=1.0891 H83-C41=1.0881 H84-C41=1.0917 H85-C42=1.0934 H86-C42=1.0932 H87-C43=1.0920 H88-C43=1.0928 H89-C44=1.0919 H90-C44=1.0924 H91-C45=1.0898 H92-C45=1.0923 H93-C47=1.0949 H94-C47=1.0921 H95-C48=1.0894 H96-C48=1.0905 H97-C49=1.0910 H98-C49=1.0925 H99-C50=1.0892 H100-C50=1.0892 H101-C52=1.0887 H102-C52=1.0889 H103-C53=1.0912 H104-C53=1.0920 H105-C54=1.0921 H106-C54=1.0902 H107-C55=1.0916 H108-C55=1.0901 H109-C56=1.0884 H110-C56=1.0951 N111-Mo8=1.8138 N111-N112=1.4118 N112-N111=1.4118 N112-H113=1.0537 N112-H114=1.0464 N112-H115=1.0456 H113-N112=1.0537 H114-N112=1.0464 H115-N112=1.0456 C H Rav=1.0926 sigma=0.0038 Rmin=1.0881 Rmax=1.1031 66 C C Rav=1.5327 sigma=0.0110 Rmin=1.5186 Rmax=1.5598 33 N H Rav=1.0485 sigma=0.0036 Rmin=1.0456 Rmax=1.0537 3 N C Rav=1.4607 sigma=0.0085 Rmin=1.4494 Rmax=1.4757 9 N N Rav=1.4118 sigma=0.0000 Rmin=1.4118 Rmax=1.4118 1 Cl C Rav=1.8009 sigma=0.0033 Rmin=1.7962 Rmax=1.8040 3 Mo N Rav=1.9974 sigma=0.1111 Rmin=1.8138 Rmax=2.1642 5 selected bond angles (degree) -------------------- Mo8-N1-C2=120.06 C24-N1-C2=111.17 C24-N1-Mo8=127.36 C3-C2-N1=109.95 H20-C2-N1=111.50 H20-C2-C3=108.00 H21-C2-N1=110.82 H21-C2-C3=109.55 H21-C2-H20=106.93 N4-C3-C2=107.48 H22-C3-C2=109.36 H22-C3-N4=108.61 H23-C3-C2=111.39 H23-C3-N4=111.54 H23-C3-H22=108.41 C5-N4-C3=110.13 Mo8-N4-C3=109.84 Mo8-N4-C5=108.14 C11-N4-C3=111.12 C11-N4-C5=112.44 C11-N4-Mo8=105.00 C6-C5-N4=109.32 H18-C5-N4=108.16 H18-C5-C6=108.96 H19-C5-N4=111.52 H19-C5-C6=110.55 H19-C5-H18=108.26 N7-C6-C5=111.15 H16-C6-C5=107.06 H16-C6-N7=111.47 H17-C6-C5=109.17 H17-C6-N7=111.25 H17-C6-H16=106.54 Mo8-N7-C6=117.11 C35-N7-C6=110.11 C35-N7-Mo8=129.55 N4-Mo8-N1= 75.87 N7-Mo8-N1=111.04 N7-Mo8-N4= 78.98 N9-Mo8-N1=103.28 N9-Mo8-N4= 74.58 N9-Mo8-N7=129.37 N111-Mo8-N1=113.68 N111-Mo8-N4=168.11 N111-Mo8-N7=102.87 N111-Mo8-N9= 95.74 C10-N9-Mo8=116.44 C46-N9-Mo8=126.74 C46-N9-C10=115.33 C11-C10-N9=109.42 H12-C10-N9=111.84 H12-C10-C11=109.21 H13-C10-N9=111.23 H13-C10-C11=108.21 H13-C10-H12=106.84 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=358.53 C3-C2-N1-C24=191.16 H20-C2-N1-Mo8=238.77 H20-C2-N1-C24= 71.41 H21-C2-N1-Mo8=119.79 H21-C2-N1-C24=312.42 N4-C3-C2-N1= 30.08 N4-C3-C2-H20=151.93 N4-C3-C2-H21=268.06 H22-C3-C2-N1=272.35 H22-C3-C2-H20= 34.20 H22-C3-C2-H21=150.33 H23-C3-C2-N1=152.54 H23-C3-C2-H20=274.40 H23-C3-C2-H21= 30.52 C5-N4-C3-C2= 75.00 C5-N4-C3-H22=193.21 C5-N4-C3-H23=312.63 Mo8-N4-C3-C2=316.01 Mo8-N4-C3-H22= 74.22 Mo8-N4-C3-H23=193.64 C11-N4-C3-C2=200.27 C11-N4-C3-H22=318.48 C11-N4-C3-H23= 77.90 C6-C5-N4-C3=197.73 C6-C5-N4-Mo8=317.76 C6-C5-N4-C11= 73.22 H18-C5-N4-C3=316.25 H18-C5-N4-Mo8= 76.28 H18-C5-N4-C11=191.74 H19-C5-N4-C3= 75.18 H19-C5-N4-Mo8=195.20 H19-C5-N4-C11=310.67 N7-C6-C5-N4= 35.03 N7-C6-C5-H18=277.02 N7-C6-C5-H19=158.16 H16-C6-C5-N4=156.98 H16-C6-C5-H18= 38.97 H16-C6-C5-H19=280.12 H17-C6-C5-N4=271.94 H17-C6-C5-H18=153.93 H17-C6-C5-H19= 35.07 Mo8-N7-C6-C5=350.05 Mo8-N7-C6-H16=230.70 Mo8-N7-C6-H17=111.94 C35-N7-C6-C5=188.38 C35-N7-C6-H16= 69.02 C35-N7-C6-H17=310.26 N4-Mo8-N1-C2=342.29 N4-Mo8-N1-C24=147.42 N7-Mo8-N1-C2=270.23 N7-Mo8-N1-C24= 75.37 N9-Mo8-N1-C2= 52.34 N9-Mo8-N1-C24=217.48 N111-Mo8-N1-C2=154.80 N111-Mo8-N1-C24=319.93 N1-Mo8-N4-C3= 34.36 N1-Mo8-N4-C5=274.15 N1-Mo8-N4-C11=153.91 N7-Mo8-N4-C3=149.59 N7-Mo8-N4-C5= 29.38 N7-Mo8-N4-C11=269.14 N9-Mo8-N4-C3=285.99 N9-Mo8-N4-C5=165.77 N9-Mo8-N4-C11= 45.54 N111-Mo8-N4-C3=249.79 N111-Mo8-N4-C5=129.58 N111-Mo8-N4-C11= 9.34 N1-Mo8-N7-C6= 59.65 N1-Mo8-N7-C35=217.14 N4-Mo8-N7-C6=349.61 N4-Mo8-N7-C35=147.10 N9-Mo8-N7-C6=290.29 N9-Mo8-N7-C35= 87.78 N111-Mo8-N7-C6=181.62 N111-Mo8-N7-C35=339.10 C10-N9-Mo8-N1=254.90 C10-N9-Mo8-N4=325.91 C10-N9-Mo8-N7= 27.04 C10-N9-Mo8-N111=138.89 C46-N9-Mo8-N1= 89.60 C46-N9-Mo8-N4=160.61 C46-N9-Mo8-N7=221.74 C46-N9-Mo8-N111=333.59 C11-C10-N9-Mo8= 15.82 C11-C10-N9-C46=182.82 H12-C10-N9-Mo8=254.69 H12-C10-N9-C46= 61.68 H13-C10-N9-Mo8=135.32 H13-C10-N9-C46=302.31 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 277 : : # atomic orbitals 273 : : # shells 165 : : # electrons 269 : : 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 -147.1274012 -0.147127E+03 0.120E-04 0.65 0.0 T 2 -147.1274012 -0.172207E-09 0.119E-04 0.65 78.5 T 3 -147.1274012 -0.902389E-10 0.982E-05 0.65 94.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0619507 -28.8971 ... ... ... ... 129 2.0000 -0.4063305 -11.0568 130 2.0000 -0.3942241 -10.7274 131 2.0000 -0.3847896 -10.4707 132 2.0000 -0.3703543 -10.0779 133 2.0000 -0.3577634 -9.7352 134 2.0000 -0.3454514 -9.4002 135 1.0000 -0.2813312 -7.6554 (HOMO) 136 0.0000 -0.2573044 -7.0016 (LUMO) 137 -0.2216564 -6.0316 138 -0.1854089 -5.0452 139 -0.1654410 -4.5019 140 -0.1643118 -4.4712 ... ... ... 273 2.1130577 57.4992 ------------------------------------------------------------- HL-Gap 0.0240268 Eh 0.6538 eV Fermi-level -0.2913546 Eh -7.9282 eV SCC (total) 0 d, 0 h, 0 min, 0.113 sec SCC setup ... 0 min, 0.002 sec ( 2.063%) Dispersion ... 0 min, 0.002 sec ( 1.797%) classical contributions ... 0 min, 0.000 sec ( 0.249%) integral evaluation ... 0 min, 0.010 sec ( 9.000%) iterations ... 0 min, 0.048 sec ( 42.041%) molecular gradient ... 0 min, 0.050 sec ( 43.863%) printout ... 0 min, 0.001 sec ( 0.925%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.407445182371 Eh :: :: total w/o Gsasa/hb -145.369518283673 Eh :: :: gradient norm 0.000232766575 Eh/a0 :: :: HOMO-LUMO gap 0.653802099923 eV :: ::.................................................:: :: SCC energy -147.127401164854 Eh :: :: -> isotropic ES 0.179070990534 Eh :: :: -> anisotropic ES 0.010058811709 Eh :: :: -> anisotropic XC 0.081788401016 Eh :: :: -> dispersion -0.155937492540 Eh :: :: -> Gsolv -0.091854045641 Eh :: :: -> Gelec -0.053927146942 Eh :: :: -> Gsasa -0.042450778570 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.708791781867 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00023 estimated CPU time 61.39 min estimated wall time 5.29 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.85 12.02 18.21 20.44 25.89 31.40 eigval : 32.46 33.81 38.96 49.34 57.09 59.40 eigval : 69.31 72.75 75.93 80.42 85.64 92.40 eigval : 99.19 104.93 110.23 112.87 115.24 121.57 eigval : 135.30 140.80 142.80 145.74 151.68 159.44 eigval : 163.28 169.30 181.61 187.10 189.45 198.16 eigval : 215.45 220.10 224.99 231.25 238.52 246.18 eigval : 247.10 254.49 262.60 266.68 276.87 284.21 eigval : 290.76 296.04 304.34 319.11 320.74 334.58 eigval : 342.30 345.88 350.96 354.66 361.09 364.65 eigval : 374.30 376.47 378.74 392.19 396.84 422.30 eigval : 427.23 435.38 438.44 440.78 454.85 464.62 eigval : 473.76 487.76 495.08 504.40 514.99 526.44 eigval : 527.58 538.76 547.18 575.16 581.27 595.52 eigval : 622.80 633.77 650.27 664.65 668.59 730.02 eigval : 766.80 776.91 780.09 783.17 797.01 798.03 eigval : 798.92 809.10 819.46 821.01 823.36 843.91 eigval : 844.59 862.13 868.26 871.26 875.76 883.54 eigval : 887.27 889.86 901.79 906.73 909.81 929.19 eigval : 939.01 944.65 947.49 951.54 958.47 962.66 eigval : 965.67 968.64 971.15 978.33 983.75 986.61 eigval : 989.00 995.23 997.98 1005.57 1007.65 1009.83 eigval : 1013.81 1017.38 1035.98 1038.70 1047.88 1049.72 eigval : 1052.12 1054.56 1058.66 1059.60 1066.59 1070.61 eigval : 1075.93 1077.24 1079.52 1086.96 1089.74 1090.54 eigval : 1096.56 1098.76 1101.62 1106.56 1107.34 1109.45 eigval : 1111.65 1113.04 1117.54 1118.58 1122.09 1122.88 eigval : 1137.86 1144.40 1147.47 1148.78 1151.75 1157.43 eigval : 1158.72 1160.49 1162.39 1165.61 1167.62 1175.58 eigval : 1176.84 1180.17 1193.64 1204.49 1207.38 1211.82 eigval : 1216.11 1221.69 1226.06 1229.31 1232.51 1237.66 eigval : 1238.74 1244.73 1245.66 1248.42 1249.25 1251.36 eigval : 1251.95 1253.28 1254.11 1256.08 1256.70 1258.99 eigval : 1263.73 1266.08 1270.04 1275.00 1279.51 1285.09 eigval : 1286.33 1293.69 1299.55 1302.58 1313.73 1325.30 eigval : 1325.65 1328.21 1330.78 1332.87 1334.49 1335.85 eigval : 1336.31 1337.83 1339.65 1341.39 1344.52 1344.88 eigval : 1346.00 1347.29 1348.28 1348.77 1350.42 1352.74 eigval : 1357.80 1358.29 1361.94 1363.90 1365.35 1366.90 eigval : 1372.53 1425.35 1428.31 1430.79 1431.70 1434.52 eigval : 1459.08 1460.52 1463.53 1465.24 1466.48 1466.85 eigval : 1469.50 1470.30 1474.01 1475.04 1479.92 1481.75 eigval : 1482.70 1482.96 1483.91 1486.29 1487.92 1490.55 eigval : 1491.77 1493.38 1495.22 1496.07 1499.90 1502.75 eigval : 1506.19 1507.51 1509.79 1530.63 1531.14 1533.20 eigval : 2736.05 2821.40 2822.86 2823.56 2832.85 2863.61 eigval : 2869.16 2881.79 2884.27 2885.94 2893.93 2898.62 eigval : 2909.90 2933.60 2938.29 2943.27 2946.65 2953.21 eigval : 2957.83 2959.21 2959.53 2960.31 2961.31 2962.40 eigval : 2963.20 2964.28 2964.71 2965.68 2967.42 2970.95 eigval : 2972.61 2972.93 2973.97 2974.77 2975.98 2976.33 eigval : 2976.95 2977.33 2980.56 2981.33 2981.48 2981.82 eigval : 2981.84 2982.00 2983.35 2983.66 2985.23 2986.59 eigval : 2987.41 2988.12 2991.10 2991.15 2991.52 2995.07 eigval : 2995.24 2997.88 2997.96 2998.34 2999.35 3001.37 eigval : 3002.77 3004.37 3004.85 3006.35 3006.96 3009.77 eigval : 3011.19 3021.92 3025.36 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0619506 -28.8971 ... ... ... ... 123 2.0000 -0.4214243 -11.4675 124 2.0000 -0.4204377 -11.4407 125 2.0000 -0.4190491 -11.4029 126 2.0000 -0.4171455 -11.3511 127 2.0000 -0.4158715 -11.3164 128 2.0000 -0.4108717 -11.1804 129 2.0000 -0.4063302 -11.0568 130 2.0000 -0.3942239 -10.7274 131 2.0000 -0.3847894 -10.4707 132 2.0000 -0.3703540 -10.0778 133 2.0000 -0.3577631 -9.7352 134 2.0000 -0.3454511 -9.4002 135 1.0000 -0.2813311 -7.6554 (HOMO) 136 0.0000 -0.2573042 -7.0016 (LUMO) 137 -0.2216562 -6.0316 138 -0.1854085 -5.0452 139 -0.1654432 -4.5019 140 -0.1643108 -4.4711 141 -0.1633273 -4.4444 142 -0.1325249 -3.6062 143 -0.0773960 -2.1061 144 -0.0297353 -0.8091 145 -0.0187197 -0.5094 146 -0.0052712 -0.1434 ... ... ... 273 2.1130579 57.4992 ------------------------------------------------------------- HL-Gap 0.0240268 Eh 0.6538 eV Fermi-level -0.2913544 Eh -7.9282 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.276 27.135 7.737 2 6 C 3.823 0.021 20.208 6.397 3 6 C 3.851 -0.003 20.594 6.455 4 7 N 3.561 -0.097 23.126 7.142 5 6 C 3.867 -0.000 20.539 6.445 6 6 C 3.842 0.023 20.160 6.387 7 7 N 2.668 -0.275 27.099 7.731 8 42 Mo 4.943 0.427 368.722 39.494 9 7 N 2.677 -0.280 27.226 7.750 10 6 C 3.851 0.019 20.229 6.397 11 6 C 3.907 -0.004 20.590 6.450 12 1 H 0.923 0.038 2.471 2.458 13 1 H 0.923 0.039 2.464 2.455 14 1 H 0.924 0.073 2.054 2.241 15 1 H 0.923 0.041 2.430 2.438 16 1 H 0.923 0.042 2.426 2.436 17 1 H 0.923 0.024 2.676 2.558 18 1 H 0.924 0.072 2.064 2.247 19 1 H 0.923 0.039 2.462 2.454 20 1 H 0.924 0.048 2.340 2.392 21 1 H 0.923 0.025 2.657 2.549 22 1 H 0.925 0.075 2.033 2.230 23 1 H 0.923 0.039 2.463 2.454 24 6 C 3.869 0.079 19.222 6.234 25 6 C 3.806 -0.074 21.903 6.662 26 6 C 3.801 -0.062 21.695 6.632 27 6 C 3.827 -0.064 21.710 6.630 28 6 C 3.713 0.032 20.162 6.416 29 17 Cl 0.912 -0.244 106.885 15.817 30 6 C 3.815 -0.083 22.075 6.687 31 6 C 3.803 -0.064 21.717 6.635 32 6 C 3.805 -0.064 21.726 6.636 33 6 C 3.803 -0.058 21.623 6.620 34 6 C 3.809 -0.062 21.692 6.630 35 6 C 3.864 0.079 19.224 6.235 36 6 C 3.806 -0.076 21.942 6.668 37 6 C 3.800 -0.069 21.822 6.651 38 6 C 3.826 -0.063 21.680 6.625 39 6 C 3.713 0.029 20.215 6.424 40 17 Cl 0.912 -0.256 107.273 15.845 41 6 C 3.815 -0.081 22.032 6.681 42 6 C 3.805 -0.063 21.700 6.632 43 6 C 3.806 -0.058 21.620 6.619 44 6 C 3.805 -0.054 21.532 6.606 45 6 C 3.813 -0.066 21.754 6.639 46 6 C 3.866 0.079 19.222 6.235 47 6 C 3.806 -0.077 21.961 6.671 48 6 C 3.801 -0.065 21.755 6.641 49 6 C 3.824 -0.069 21.805 6.645 50 6 C 3.713 0.027 20.243 6.429 51 17 Cl 0.908 -0.255 107.228 15.842 52 6 C 3.809 -0.066 21.760 6.640 53 6 C 3.803 -0.051 21.488 6.599 54 6 C 3.804 -0.060 21.648 6.624 55 6 C 3.802 -0.060 21.648 6.624 56 6 C 3.812 -0.076 21.938 6.667 57 1 H 0.925 0.034 2.527 2.486 58 1 H 0.925 0.054 2.274 2.358 59 1 H 0.925 0.051 2.307 2.375 60 1 H 0.925 0.049 2.335 2.389 61 1 H 0.924 0.052 2.297 2.370 62 1 H 0.924 0.056 2.250 2.346 63 1 H 0.925 0.074 2.040 2.234 64 1 H 0.925 0.061 2.186 2.312 65 1 H 0.925 0.066 2.130 2.282 66 1 H 0.924 0.053 2.284 2.364 67 1 H 0.925 0.047 2.355 2.400 68 1 H 0.924 0.039 2.464 2.455 69 1 H 0.924 0.033 2.541 2.493 70 1 H 0.924 0.043 2.414 2.430 71 1 H 0.924 0.034 2.528 2.487 72 1 H 0.924 0.032 2.564 2.504 73 1 H 0.924 0.024 2.667 2.554 74 1 H 0.924 0.054 2.266 2.354 75 1 H 0.924 0.041 2.435 2.440 76 1 H 0.924 0.034 2.527 2.486 77 1 H 0.925 0.057 2.235 2.338 78 1 H 0.928 0.086 1.913 2.163 79 1 H 0.924 0.059 2.215 2.328 80 1 H 0.924 0.050 2.319 2.381 81 1 H 0.925 0.075 2.034 2.231 82 1 H 0.925 0.077 2.009 2.216 83 1 H 0.925 0.059 2.212 2.326 84 1 H 0.924 0.051 2.310 2.377 85 1 H 0.924 0.033 2.546 2.495 86 1 H 0.924 0.063 2.169 2.303 87 1 H 0.924 0.033 2.542 2.494 88 1 H 0.924 0.035 2.511 2.478 89 1 H 0.924 0.038 2.470 2.458 90 1 H 0.924 0.027 2.628 2.535 91 1 H 0.925 0.027 2.633 2.537 92 1 H 0.924 0.038 2.474 2.460 93 1 H 0.924 0.058 2.224 2.332 94 1 H 0.924 0.043 2.412 2.429 95 1 H 0.925 0.050 2.318 2.381 96 1 H 0.924 0.046 2.371 2.408 97 1 H 0.924 0.059 2.208 2.323 98 1 H 0.924 0.061 2.190 2.314 99 1 H 0.925 0.078 2.004 2.214 100 1 H 0.925 0.071 2.069 2.250 101 1 H 0.925 0.031 2.575 2.510 102 1 H 0.925 0.049 2.336 2.390 103 1 H 0.924 0.031 2.568 2.506 104 1 H 0.924 0.022 2.707 2.573 105 1 H 0.924 0.024 2.680 2.560 106 1 H 0.925 0.037 2.490 2.467 107 1 H 0.924 0.038 2.472 2.459 108 1 H 0.925 0.041 2.433 2.439 109 1 H 0.925 0.043 2.404 2.424 110 1 H 0.924 0.084 1.936 2.176 111 7 N 1.834 -0.429 32.204 8.410 112 7 N 3.557 0.054 20.297 6.691 113 1 H 0.857 0.221 1.006 1.572 114 1 H 0.857 0.224 0.992 1.560 115 1 H 0.857 0.228 0.974 1.546 Mol. C6AA /au·bohr⁶ : 122398.007645 Mol. C8AA /au·bohr⁸ : 3229477.985993 Mol. α(0) /au : 531.305692 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 3.293 -- 8 Mo 1.050 2 C 1.002 24 C 0.975 2 6 C 3.983 -- 1 N 1.002 3 C 0.986 21 H 0.951 20 H 0.949 3 6 C 3.971 -- 2 C 0.986 4 N 0.972 23 H 0.966 22 H 0.945 4 7 N 3.444 -- 11 C 0.977 5 C 0.976 3 C 0.972 8 Mo 0.371 5 6 C 3.974 -- 6 C 0.985 4 N 0.976 19 H 0.964 18 H 0.948 6 6 C 3.990 -- 7 N 1.009 5 C 0.985 16 H 0.951 17 H 0.948 7 7 N 3.251 -- 6 C 1.009 8 Mo 1.003 35 C 0.985 8 42 Mo 6.303 -- 111 N 1.616 1 N 1.050 7 N 1.003 9 N 0.985 4 N 0.371 9 7 N 3.229 -- 10 C 1.013 8 Mo 0.985 46 C 0.982 10 6 C 3.989 -- 9 N 1.013 11 C 0.981 13 H 0.952 12 H 0.949 11 6 C 3.975 -- 10 C 0.981 4 N 0.977 15 H 0.966 14 H 0.947 12 1 H 0.994 -- 10 C 0.949 13 1 H 0.996 -- 10 C 0.952 14 1 H 0.995 -- 11 C 0.947 15 1 H 0.996 -- 11 C 0.966 16 1 H 0.997 -- 6 C 0.951 17 1 H 0.996 -- 6 C 0.948 18 1 H 0.994 -- 5 C 0.948 19 1 H 0.997 -- 5 C 0.964 20 1 H 0.997 -- 2 C 0.949 21 1 H 0.998 -- 2 C 0.951 22 1 H 0.994 -- 3 C 0.945 23 1 H 0.997 -- 3 C 0.966 24 6 C 3.976 -- 1 N 0.975 25 C 0.974 30 C 0.973 34 C 0.959 25 6 C 3.991 -- 26 C 1.007 24 C 0.974 57 H 0.970 58 H 0.963 26 6 C 3.994 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.966 27 6 C 3.990 -- 28 C 1.017 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.922 -- 27 C 1.017 64 H 0.980 63 H 0.977 29 Cl 0.928 29 17 Cl 0.978 -- 28 C 0.928 30 6 C 3.991 -- 31 C 1.006 24 C 0.973 66 H 0.954 65 H 0.916 31 6 C 3.995 -- 32 C 1.009 30 C 1.006 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.973 33 6 C 3.996 -- 32 C 1.009 34 C 1.007 72 H 0.975 71 H 0.973 34 6 C 3.990 -- 33 C 1.007 73 H 0.971 24 C 0.959 74 H 0.944 35 6 C 3.980 -- 7 N 0.985 41 C 0.974 45 C 0.969 36 C 0.954 36 6 C 3.988 -- 37 C 1.008 75 H 0.973 76 H 0.965 35 C 0.954 37 6 C 3.985 -- 36 C 1.008 38 C 0.998 77 H 0.972 78 H 0.897 38 6 C 3.990 -- 39 C 1.014 37 C 0.998 80 H 0.973 79 H 0.973 39 6 C 3.911 -- 38 C 1.014 81 H 0.977 82 H 0.977 40 Cl 0.925 40 17 Cl 0.965 -- 39 C 0.925 41 6 C 3.992 -- 42 C 1.005 35 C 0.974 84 H 0.972 83 H 0.934 42 6 C 3.995 -- 43 C 1.009 41 C 1.005 85 H 0.974 86 H 0.937 43 6 C 3.997 -- 44 C 1.009 42 C 1.009 87 H 0.976 88 H 0.976 44 6 C 3.997 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.968 45 6 C 3.993 -- 44 C 1.008 92 H 0.973 91 H 0.972 35 C 0.969 46 6 C 3.977 -- 9 N 0.982 52 C 0.975 56 C 0.967 47 C 0.956 47 6 C 3.987 -- 48 C 1.007 94 H 0.971 46 C 0.956 93 H 0.938 48 6 C 3.993 -- 47 C 1.007 49 C 1.004 96 H 0.971 95 H 0.969 49 6 C 3.989 -- 50 C 1.017 48 C 1.004 97 H 0.974 98 H 0.965 50 6 C 3.917 -- 49 C 1.017 100 H 0.978 99 H 0.977 51 Cl 0.925 51 17 Cl 0.969 -- 50 C 0.925 52 6 C 3.991 -- 53 C 1.009 46 C 0.975 101 H 0.969 102 H 0.965 53 6 C 3.997 -- 52 C 1.009 54 C 1.003 104 H 0.980 103 H 0.969 54 6 C 3.996 -- 55 C 1.006 53 C 1.003 105 H 0.981 106 H 0.978 55 6 C 3.996 -- 56 C 1.008 54 C 1.006 107 H 0.977 108 H 0.975 56 6 C 3.992 -- 55 C 1.008 46 C 0.967 109 H 0.955 110 H 0.926 57 1 H 0.999 -- 25 C 0.970 58 1 H 0.996 -- 25 C 0.963 59 1 H 0.997 -- 26 C 0.966 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.994 -- 28 C 0.977 64 1 H 0.996 -- 28 C 0.980 65 1 H 0.996 -- 30 C 0.916 66 1 H 0.997 -- 30 C 0.954 67 1 H 0.996 -- 31 C 0.971 68 1 H 0.998 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.973 71 1 H 0.998 -- 33 C 0.973 72 1 H 0.998 -- 33 C 0.975 73 1 H 0.999 -- 34 C 0.971 74 1 H 0.996 -- 34 C 0.944 75 1 H 0.997 -- 36 C 0.973 76 1 H 0.998 -- 36 C 0.965 77 1 H 0.996 -- 37 C 0.972 78 1 H 0.992 -- 37 C 0.897 79 1 H 0.996 -- 38 C 0.973 80 1 H 0.997 -- 38 C 0.973 81 1 H 0.994 -- 39 C 0.977 82 1 H 0.994 -- 39 C 0.977 83 1 H 0.996 -- 41 C 0.934 84 1 H 0.997 -- 41 C 0.972 85 1 H 0.999 -- 42 C 0.974 86 1 H 0.995 -- 42 C 0.937 87 1 H 0.998 -- 43 C 0.976 88 1 H 0.997 -- 43 C 0.976 89 1 H 0.998 -- 44 C 0.968 90 1 H 0.998 -- 44 C 0.977 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.998 -- 45 C 0.973 93 1 H 0.996 -- 47 C 0.938 94 1 H 0.998 -- 47 C 0.971 95 1 H 0.997 -- 48 C 0.969 96 1 H 0.998 -- 48 C 0.971 97 1 H 0.996 -- 49 C 0.974 98 1 H 0.996 -- 49 C 0.965 99 1 H 0.994 -- 50 C 0.977 100 1 H 0.994 -- 50 C 0.978 101 1 H 0.999 -- 52 C 0.969 102 1 H 0.997 -- 52 C 0.965 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.998 -- 54 C 0.978 107 1 H 0.998 -- 55 C 0.977 108 1 H 0.997 -- 55 C 0.975 109 1 H 0.997 -- 56 C 0.955 110 1 H 0.992 -- 56 C 0.926 111 7 N 2.880 -- 8 Mo 1.616 112 N 1.002 112 7 N 3.756 -- 111 N 1.002 114 H 0.906 115 H 0.901 113 H 0.889 113 1 H 0.938 -- 112 N 0.889 114 1 H 0.947 -- 112 N 0.906 115 1 H 0.947 -- 112 N 0.901 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.594 -3.273 7.798 full: -8.371 -4.504 7.706 31.103 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 37.420 46.754 -59.279 -114.690 0.621 21.858 q+dip: 27.069 62.588 -44.274 -113.030 -14.564 17.205 full: 26.054 62.013 -42.389 -111.854 -15.555 16.336 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 788.2932247 center of mass at/Å : -3.7561851 -4.3176716 4.6814020 moments of inertia/u·Å² : 0.8318578E+04 0.1019053E+05 0.1431476E+05 rotational constants/cm⁻¹ : 0.2026504E-02 0.1654244E-02 0.1177640E-02 * 111 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4569992 2 6 C 3 6 C 1.5235200 3 6 C 4 7 N 1.4570516 4 7 N 5 6 C 1.4542253 5 6 C 6 6 C 1.5225319 6 6 C 7 7 N 1.4559707 1 7 N 8 42 Mo 1.9954009 7 7 N 8 42 Mo 2.0132685 (max) 8 42 Mo 9 7 N 2.0001053 9 7 N 10 6 C 1.4494383 4 7 N 11 6 C 1.4566530 10 6 C 11 6 C 1.5344030 10 6 C 12 1 H 1.1020013 10 6 C 13 1 H 1.0985035 11 6 C 14 1 H 1.0917880 11 6 C 15 1 H 1.1006649 6 6 C 16 1 H 1.0988430 6 6 C 17 1 H 1.1021627 5 6 C 18 1 H 1.0926598 5 6 C 19 1 H 1.1014463 2 6 C 20 1 H 1.0973865 2 6 C 21 1 H 1.1010398 3 6 C 22 1 H 1.0897962 3 6 C 23 1 H 1.0997818 1 7 N 24 6 C 1.4756665 25 6 C 26 6 C 1.5296318 26 6 C 27 6 C 1.5301092 27 6 C 28 6 C 1.5186130 28 6 C 29 17 Cl 1.7962450 24 6 C 30 6 C 1.5375408 30 6 C 31 6 C 1.5285876 31 6 C 32 6 C 1.5252641 32 6 C 33 6 C 1.5247034 33 6 C 34 6 C 1.5277819 7 7 N 35 6 C 1.4724652 36 6 C 37 6 C 1.5273326 37 6 C 38 6 C 1.5314301 38 6 C 39 6 C 1.5208540 39 6 C 40 17 Cl 1.8024771 35 6 C 41 6 C 1.5397675 41 6 C 42 6 C 1.5264578 42 6 C 43 6 C 1.5247905 43 6 C 44 6 C 1.5236462 44 6 C 45 6 C 1.5266651 9 7 N 46 6 C 1.4676952 47 6 C 48 6 C 1.5280800 48 6 C 49 6 C 1.5299384 49 6 C 50 6 C 1.5198537 50 6 C 51 17 Cl 1.8039538 52 6 C 53 6 C 1.5250009 53 6 C 54 6 C 1.5333561 54 6 C 55 6 C 1.5305064 55 6 C 56 6 C 1.5282823 25 6 C 57 1 H 1.0901436 25 6 C 58 1 H 1.0887233 26 6 C 59 1 H 1.0899298 26 6 C 60 1 H 1.0897657 27 6 C 61 1 H 1.0920249 27 6 C 62 1 H 1.0927907 28 6 C 63 1 H 1.0891782 28 6 C 64 1 H 1.0898880 30 6 C 65 1 H 1.0913819 30 6 C 66 1 H 1.0915925 31 6 C 67 1 H 1.0896188 31 6 C 68 1 H 1.0924366 32 6 C 69 1 H 1.0917501 32 6 C 70 1 H 1.0913621 33 6 C 71 1 H 1.0914565 33 6 C 72 1 H 1.0928807 34 6 C 73 1 H 1.0926195 34 6 C 74 1 H 1.0971339 36 6 C 75 1 H 1.0902173 36 6 C 76 1 H 1.0918514 37 6 C 77 1 H 1.0901222 37 6 C 78 1 H 1.1031284 38 6 C 79 1 H 1.0912134 38 6 C 80 1 H 1.0917227 39 6 C 81 1 H 1.0881506 39 6 C 82 1 H 1.0891160 41 6 C 83 1 H 1.0880520 41 6 C 84 1 H 1.0916597 42 6 C 85 1 H 1.0934013 42 6 C 86 1 H 1.0931746 43 6 C 87 1 H 1.0920472 43 6 C 88 1 H 1.0927632 44 6 C 89 1 H 1.0918743 44 6 C 90 1 H 1.0924370 45 6 C 91 1 H 1.0897673 45 6 C 92 1 H 1.0922865 47 6 C 93 1 H 1.0949058 47 6 C 94 1 H 1.0920956 48 6 C 95 1 H 1.0894192 48 6 C 96 1 H 1.0905403 49 6 C 97 1 H 1.0909656 49 6 C 98 1 H 1.0925443 50 6 C 99 1 H 1.0892351 50 6 C 100 1 H 1.0891797 52 6 C 101 1 H 1.0886700 52 6 C 102 1 H 1.0889358 53 6 C 103 1 H 1.0912434 53 6 C 104 1 H 1.0920352 54 6 C 105 1 H 1.0920816 54 6 C 106 1 H 1.0901964 55 6 C 107 1 H 1.0916188 55 6 C 108 1 H 1.0901181 56 6 C 109 1 H 1.0884465 56 6 C 110 1 H 1.0951274 8 42 Mo 111 7 N 1.8138279 112 7 N 113 1 H 1.0536589 112 7 N 114 1 H 1.0463972 112 7 N 115 1 H 1.0455644 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0925923 1.1031284 1.0880520 6 C 6 C 26 1.5276403 1.5397675 1.5186130 1 H 7 N 3 1.0485402 1.0536589 1.0455644 6 C 7 N 9 1.4606850 1.4756665 1.4494383 6 C 17 Cl 3 1.8008920 1.8039538 1.7962450 7 N 42 Mo 4 1.9556507 2.0132685 1.8138279 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.85 12.02 18.21 20.44 25.89 31.40 eigval : 32.46 33.81 38.96 49.34 57.09 59.40 eigval : 69.31 72.75 75.93 80.42 85.64 92.40 eigval : 99.19 104.93 110.23 112.87 115.24 121.57 eigval : 135.30 140.80 142.80 145.74 151.68 159.44 eigval : 163.28 169.30 181.61 187.10 189.45 198.16 eigval : 215.45 220.10 224.99 231.25 238.52 246.18 eigval : 247.10 254.49 262.60 266.68 276.87 284.21 eigval : 290.76 296.04 304.34 319.11 320.74 334.58 eigval : 342.30 345.88 350.96 354.66 361.09 364.65 eigval : 374.30 376.47 378.74 392.19 396.84 422.30 eigval : 427.23 435.38 438.44 440.78 454.85 464.62 eigval : 473.76 487.76 495.08 504.40 514.99 526.44 eigval : 527.58 538.76 547.18 575.16 581.27 595.52 eigval : 622.80 633.77 650.27 664.65 668.59 730.02 eigval : 766.80 776.91 780.09 783.17 797.01 798.03 eigval : 798.92 809.10 819.46 821.01 823.36 843.91 eigval : 844.59 862.13 868.26 871.26 875.76 883.54 eigval : 887.27 889.86 901.79 906.73 909.81 929.19 eigval : 939.01 944.65 947.49 951.54 958.47 962.66 eigval : 965.67 968.64 971.15 978.33 983.75 986.61 eigval : 989.00 995.23 997.98 1005.57 1007.65 1009.83 eigval : 1013.81 1017.38 1035.98 1038.70 1047.88 1049.72 eigval : 1052.12 1054.56 1058.66 1059.60 1066.59 1070.61 eigval : 1075.93 1077.24 1079.52 1086.96 1089.74 1090.54 eigval : 1096.56 1098.76 1101.62 1106.56 1107.34 1109.45 eigval : 1111.65 1113.04 1117.54 1118.58 1122.09 1122.88 eigval : 1137.86 1144.40 1147.47 1148.78 1151.75 1157.43 eigval : 1158.72 1160.49 1162.39 1165.61 1167.62 1175.58 eigval : 1176.84 1180.17 1193.64 1204.49 1207.38 1211.82 eigval : 1216.11 1221.69 1226.06 1229.31 1232.51 1237.66 eigval : 1238.74 1244.73 1245.66 1248.42 1249.25 1251.36 eigval : 1251.95 1253.28 1254.11 1256.08 1256.70 1258.99 eigval : 1263.73 1266.08 1270.04 1275.00 1279.51 1285.09 eigval : 1286.33 1293.69 1299.55 1302.58 1313.73 1325.30 eigval : 1325.65 1328.21 1330.78 1332.87 1334.49 1335.85 eigval : 1336.31 1337.83 1339.65 1341.39 1344.52 1344.88 eigval : 1346.00 1347.29 1348.28 1348.77 1350.42 1352.74 eigval : 1357.80 1358.29 1361.94 1363.90 1365.35 1366.90 eigval : 1372.53 1425.35 1428.31 1430.79 1431.70 1434.52 eigval : 1459.08 1460.52 1463.53 1465.24 1466.48 1466.85 eigval : 1469.50 1470.30 1474.01 1475.04 1479.92 1481.75 eigval : 1482.70 1482.96 1483.91 1486.29 1487.92 1490.55 eigval : 1491.77 1493.38 1495.22 1496.07 1499.90 1502.75 eigval : 1506.19 1507.51 1509.79 1530.63 1531.14 1533.20 eigval : 2736.05 2821.40 2822.86 2823.56 2832.85 2863.61 eigval : 2869.16 2881.79 2884.27 2885.94 2893.93 2898.62 eigval : 2909.90 2933.60 2938.29 2943.27 2946.65 2953.21 eigval : 2957.83 2959.21 2959.53 2960.31 2961.31 2962.40 eigval : 2963.20 2964.28 2964.71 2965.68 2967.42 2970.95 eigval : 2972.61 2972.93 2973.97 2974.77 2975.98 2976.33 eigval : 2976.95 2977.33 2980.56 2981.33 2981.48 2981.82 eigval : 2981.84 2982.00 2983.35 2983.66 2985.23 2986.59 eigval : 2987.41 2988.12 2991.10 2991.15 2991.52 2995.07 eigval : 2995.24 2997.88 2997.96 2998.34 2999.35 3001.37 eigval : 3002.77 3004.37 3004.85 3006.35 3006.96 3009.77 eigval : 3011.19 3021.92 3025.36 reduced masses (amu) 1: 20.09 2: 19.46 3: 22.20 4: 23.97 5: 21.70 6: 23.32 7: 25.70 8: 24.68 9: 20.73 10: 26.34 11: 24.81 12: 21.71 13: 14.81 14: 18.24 15: 19.52 16: 16.52 17: 15.66 18: 15.94 19: 10.54 20: 17.28 21: 11.84 22: 19.48 23: 17.11 24: 11.81 25: 13.26 26: 16.43 27: 14.00 28: 11.72 29: 21.35 30: 16.19 31: 13.48 32: 6.63 33: 15.50 34: 11.21 35: 8.80 36: 9.88 37: 13.24 38: 8.22 39: 21.48 40: 18.93 41: 18.19 42: 18.59 43: 25.42 44: 12.36 45: 10.64 46: 11.37 47: 19.05 48: 12.05 49: 15.74 50: 11.11 51: 12.15 52: 11.38 53: 17.06 54: 9.36 55: 8.68 56: 9.22 57: 10.48 58: 13.66 59: 10.49 60: 15.46 61: 13.07 62: 15.02 63: 11.17 64: 16.22 65: 10.47 66: 10.70 67: 12.75 68: 12.90 69: 9.35 70: 9.36 71: 9.62 72: 10.10 73: 9.17 74: 10.34 75: 12.05 76: 10.59 77: 10.73 78: 8.94 79: 9.31 80: 9.66 81: 17.60 82: 12.71 83: 17.84 84: 8.86 85: 10.14 86: 9.33 87: 9.04 88: 6.92 89: 10.28 90: 9.10 91: 8.40 92: 9.47 93: 9.54 94: 15.69 95: 15.79 96: 13.57 97: 8.99 98: 3.39 99: 4.76 100: 3.00 101: 3.92 102: 7.72 103: 9.08 104: 5.00 105: 4.79 106: 4.42 107: 5.25 108: 4.96 109: 5.46 110: 5.18 111: 5.90 112: 5.30 113: 5.16 114: 5.21 115: 5.21 116: 5.29 117: 7.97 118: 7.92 119: 8.34 120: 7.05 121: 6.89 122: 8.03 123: 6.49 124: 6.89 125: 7.00 126: 6.01 127: 7.52 128: 6.97 129: 7.28 130: 7.34 131: 6.22 132: 7.44 133: 7.30 134: 7.10 135: 7.05 136: 8.34 137: 8.31 138: 7.15 139: 8.30 140: 8.40 141: 10.36 142: 7.96 143: 6.95 144: 6.42 145: 8.15 146: 6.65 147: 6.93 148: 7.18 149: 6.76 150: 6.74 151: 6.26 152: 6.04 153: 4.57 154: 6.13 155: 7.64 156: 7.23 157: 7.79 158: 6.31 159: 7.16 160: 6.30 161: 5.94 162: 6.39 163: 6.38 164: 6.86 165: 8.63 166: 8.47 167: 7.90 168: 8.47 169: 5.34 170: 6.27 171: 8.68 172: 6.33 173: 6.29 174: 7.56 175: 6.24 176: 5.61 177: 4.98 178: 7.63 179: 6.87 180: 4.42 181: 4.55 182: 7.52 183: 4.99 184: 5.75 185: 3.38 186: 5.26 187: 4.36 188: 4.24 189: 3.28 190: 4.36 191: 4.50 192: 3.42 193: 3.62 194: 3.71 195: 3.96 196: 3.68 197: 4.39 198: 3.84 199: 3.65 200: 3.51 201: 3.63 202: 4.63 203: 3.29 204: 3.94 205: 3.99 206: 3.54 207: 2.77 208: 2.89 209: 3.37 210: 3.63 211: 3.72 212: 4.30 213: 3.86 214: 5.27 215: 4.09 216: 4.43 217: 4.46 218: 4.36 219: 4.06 220: 4.53 221: 4.39 222: 4.07 223: 4.29 224: 4.28 225: 4.33 226: 4.07 227: 4.32 228: 4.77 229: 4.43 230: 4.44 231: 4.66 232: 5.00 233: 4.47 234: 4.76 235: 4.85 236: 4.54 237: 4.71 238: 4.41 239: 3.90 240: 4.47 241: 2.99 242: 1.74 243: 1.98 244: 1.99 245: 1.70 246: 2.02 247: 1.94 248: 1.87 249: 1.91 250: 1.86 251: 1.93 252: 1.89 253: 1.94 254: 1.97 255: 1.86 256: 1.92 257: 1.91 258: 1.91 259: 1.90 260: 1.93 261: 1.86 262: 1.93 263: 1.91 264: 1.87 265: 1.96 266: 1.89 267: 1.87 268: 1.99 269: 1.89 270: 1.91 271: 1.94 272: 1.90 273: 1.89 274: 1.80 275: 1.80 276: 1.79 277: 1.87 278: 1.76 279: 1.85 280: 1.85 281: 1.84 282: 1.74 283: 1.70 284: 1.72 285: 1.56 286: 1.54 287: 1.99 288: 1.56 289: 1.77 290: 1.76 291: 1.80 292: 1.54 293: 1.67 294: 1.60 295: 1.77 296: 1.92 297: 1.86 298: 1.77 299: 1.83 300: 1.80 301: 1.93 302: 1.88 303: 1.88 304: 1.85 305: 1.87 306: 1.93 307: 1.80 308: 1.74 309: 1.76 310: 1.80 311: 1.83 312: 1.71 313: 1.64 314: 1.76 315: 1.69 316: 1.57 317: 1.77 318: 1.65 319: 1.58 320: 1.55 321: 1.66 322: 1.64 323: 1.81 324: 1.75 325: 1.78 326: 1.66 327: 1.76 328: 1.61 329: 1.52 330: 1.70 331: 1.81 332: 1.86 333: 1.95 334: 1.78 335: 1.77 336: 1.57 337: 1.64 338: 1.65 339: 1.60 340: 1.65 341: 1.69 342: 1.64 343: 1.64 344: 1.56 345: 1.51 IR intensities (km·mol⁻¹) 1: 2.03 2: 1.02 3: 0.63 4: 1.25 5: 0.45 6: 1.15 7: 0.43 8: 1.02 9: 0.84 10: 1.46 11: 0.53 12: 2.50 13: 3.70 14: 0.90 15: 0.73 16: 0.71 17: 1.73 18: 1.76 19: 0.17 20: 4.40 21: 1.00 22: 0.60 23: 2.35 24: 0.75 25: 3.33 26: 15.47 27: 2.27 28: 3.35 29: 2.43 30: 11.21 31: 1.15 32: 2.32 33: 0.85 34: 1.83 35: 2.46 36: 1.47 37: 1.20 38: 2.02 39: 3.43 40: 6.04 41: 2.37 42: 3.28 43: 2.86 44: 5.64 45: 0.65 46: 6.56 47: 4.89 48: 0.64 49: 2.04 50: 1.16 51: 2.08 52: 7.78 53: 18.40 54: 10.13 55: 3.29 56: 4.23 57: 1.29 58: 20.69 59: 7.80 60: 19.27 61: 4.33 62: 65.99 63: 5.62 64: 99.99 65: 10.90 66: 7.54 67: 24.70 68: 39.27 69: 3.64 70: 14.12 71: 6.75 72: 2.45 73: 1.60 74: 0.79 75: 11.27 76: 1.94 77: 1.86 78: 0.73 79: 6.23 80: 0.44 81: 11.56 82: 11.77 83: 31.82 84: 17.91 85: 7.11 86: 6.99 87: 26.37 88: 2.21 89: 28.13 90: 4.48 91: 1.89 92: 2.04 93: 0.59 94: 1.01 95: 1.04 96: 1.25 97: 4.70 98: 10.82 99: 13.09 100: 7.86 101: 9.37 102: 15.59 103: 12.23 104: 6.17 105: 23.90 106: 2.28 107: 15.97 108: 4.17 109: 0.25 110: 7.24 111: 12.52 112: 4.28 113: 3.56 114: 1.74 115: 1.18 116: 3.48 117: 0.45 118: 4.99 119: 0.57 120: 19.30 121: 14.45 122: 9.88 123: 8.63 124: 17.90 125: 2.76 126: 13.47 127: 26.45 128: 14.70 129: 6.69 130: 16.11 131: 12.28 132: 41.24 133: 41.40 134: 96.47 135: 7.08 136: 20.80 137: 1.98 138: 18.15 139: 14.09 140: 5.56 141: 68.13 142: 6.45 143: 1.86 144: 3.06 145: 4.95 146: 0.98 147: 2.36 148: 11.64 149: 18.30 150: 11.32 151: 1.99 152: 3.04 153: 1.69 154: 5.38 155: 0.72 156: 0.51 157: 6.29 158: 1.20 159: 5.22 160: 8.81 161: 2.38 162: 5.98 163: 4.80 164: 1.44 165: 17.09 166: 14.10 167: 2.97 168: 20.61 169: 6.15 170: 8.45 171: 45.83 172: 3.24 173: 6.70 174: 26.97 175: 5.09 176: 5.94 177: 9.31 178: 1.60 179: 32.23 180: 13.73 181: 19.16 182: 15.71 183: 10.12 184: 3.49 185: 3.87 186: 3.55 187: 13.87 188: 9.21 189: 7.87 190: 5.80 191: 2.14 192: 1.24 193: 3.51 194: 11.65 195: 7.74 196: 9.31 197: 10.74 198: 6.78 199: 8.10 200: 4.38 201: 9.65 202: 3.12 203: 9.16 204: 6.17 205: 11.34 206: 9.00 207: 12.82 208: 22.85 209: 0.93 210: 1.27 211: 7.80 212: 28.49 213: 7.87 214: 13.49 215: 7.30 216: 4.24 217: 0.27 218: 8.93 219: 5.92 220: 8.11 221: 23.22 222: 2.04 223: 7.67 224: 12.54 225: 3.39 226: 4.17 227: 2.02 228: 3.12 229: 14.64 230: 1.32 231: 1.81 232: 2.65 233: 1.30 234: 7.38 235: 3.25 236: 2.76 237: 5.70 238: 1.80 239: 9.22 240: 15.08 241: 56.79 242: 48.93 243: 8.65 244: 5.39 245: 46.76 246: 0.41 247: 0.71 248: 10.12 249: 2.29 250: 1.53 251: 1.09 252: 3.23 253: 2.05 254: 3.95 255: 1.78 256: 4.53 257: 0.63 258: 0.97 259: 2.51 260: 1.04 261: 0.22 262: 0.75 263: 5.21 264: 2.05 265: 0.54 266: 2.21 267: 1.25 268: 0.60 269: 0.40 270: 0.35 271: 1.92 272: 2.54 273: 1.44 274: 2.58 275: 2.19 276: 0.72 277: 71.17 278: 94.39 279: 42.30 280: 86.37 281: 60.92 282: 51.30 283: 67.03 284: 98.65 285:189.28 286:164.11 287: 72.27 288:102.27 289: 60.26 290: 27.22 291: 35.39 292: 22.39 293: 76.37 294: 25.10 295: 28.55 296: 24.98 297: 20.04 298: 37.22 299: 95.12 300: 29.08 301: 9.08 302: 29.44 303: 85.55 304: 20.44 305: 50.82 306: 52.11 307: 30.39 308: 27.42 309: 44.43 310: 32.91 311:115.37 312: 8.80 313: 20.12 314: 5.77 315: 73.70 316:152.70 317: 15.77 318: 72.16 319:116.64 320: 15.49 321: 12.14 322: 4.76 323: 20.79 324:125.51 325: 14.56 326: 18.65 327: 9.61 328: 34.29 329: 80.74 330: 63.38 331: 87.55 332: 51.81 333: 81.98 334: 9.40 335: 63.51 336:232.33 337:107.17 338: 23.63 339: 22.76 340: 61.46 341: 62.25 342: 66.66 343: 41.62 344:130.98 345:102.42 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 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 13.850947295693066 ................................................... : SETUP : :.................................................: : # frequencies 339 : : # 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 13.85 -2.19553 ( 0.59%) -1.43679 ( 99.41%) -1.44124 2 12.02 -2.27954 ( 0.33%) -1.47881 ( 99.67%) -1.48147 3 18.21 -2.03343 ( 1.73%) -1.35571 ( 98.27%) -1.36743 4 20.44 -1.96523 ( 2.71%) -1.32159 ( 97.29%) -1.33906 5 25.89 -1.82514 ( 6.71%) -1.25148 ( 93.29%) -1.28997 6 31.40 -1.71113 ( 13.46%) -1.19438 ( 86.54%) -1.26391 7 32.46 -1.69135 ( 15.09%) -1.18447 ( 84.91%) -1.26097 8 33.81 -1.66726 ( 17.30%) -1.17241 ( 82.70%) -1.25802 9 38.96 -1.58357 ( 26.93%) -1.13045 ( 73.07%) -1.25249 10 49.34 -1.44416 ( 48.67%) -1.06049 ( 51.33%) -1.24721 11 57.09 -1.35817 ( 62.96%) -1.01726 ( 37.04%) -1.23189 12 59.40 -1.33480 ( 66.58%) -1.00550 ( 33.42%) -1.22475 13 69.31 -1.24413 ( 78.69%) -0.95980 ( 21.31%) -1.18354 14 72.75 -1.21572 ( 81.76%) -0.94546 ( 18.24%) -1.16642 15 75.93 -1.19066 ( 84.17%) -0.93279 ( 15.83%) -1.14984 16 80.42 -1.15703 ( 87.00%) -0.91578 ( 13.00%) -1.12566 17 85.64 -1.12026 ( 89.59%) -0.89714 ( 10.41%) -1.09703 18 92.40 -1.07588 ( 92.10%) -0.87461 ( 7.90%) -1.05999 19 99.19 -1.03462 ( 93.94%) -0.85361 ( 6.06%) -1.02364 20 104.93 -1.00198 ( 95.10%) -0.83696 ( 4.90%) -0.99389 21 110.23 -0.97340 ( 95.94%) -0.82235 ( 4.06%) -0.96727 22 112.87 -0.95972 ( 96.29%) -0.81534 ( 3.71%) -0.95437 23 115.24 -0.94773 ( 96.58%) -0.80919 ( 3.42%) -0.94299 24 121.57 -0.91689 ( 97.22%) -0.79335 ( 2.78%) -0.91345 25 135.30 -0.85548 ( 98.17%) -0.76165 ( 1.83%) -0.85376 26 140.80 -0.83274 ( 98.43%) -0.74985 ( 1.57%) -0.83144 27 142.80 -0.82469 ( 98.52%) -0.74566 ( 1.48%) -0.82352 28 145.74 -0.81308 ( 98.63%) -0.73962 ( 1.37%) -0.81208 29 151.68 -0.79039 ( 98.83%) -0.72778 ( 1.17%) -0.78966 30 159.44 -0.76221 ( 99.04%) -0.71302 ( 0.96%) -0.76174 31 163.28 -0.74879 ( 99.13%) -0.70596 ( 0.87%) -0.74841 32 169.30 -0.72846 ( 99.24%) -0.69524 ( 0.76%) -0.72821 33 181.61 -0.68925 ( 99.43%) -0.67444 ( 0.57%) -0.68916 34 187.10 -0.67273 ( 99.49%) -0.66562 ( 0.51%) -0.67269 35 189.45 -0.66582 ( 99.52%) -0.66192 ( 0.48%) -0.66580 36 198.16 -0.64105 ( 99.60%) -0.64860 ( 0.40%) -0.64108 37 215.45 -0.59541 ( 99.71%) -0.62383 ( 0.29%) -0.59550 38 220.10 -0.58386 ( 99.73%) -0.61750 ( 0.27%) -0.58395 39 224.99 -0.57203 ( 99.76%) -0.61099 ( 0.24%) -0.57212 40 231.25 -0.55730 ( 99.78%) -0.60286 ( 0.22%) -0.55740 41 238.52 -0.54082 ( 99.81%) -0.59370 ( 0.19%) -0.54092 42 246.18 -0.52408 ( 99.83%) -0.58433 ( 0.17%) -0.52419 43 247.10 -0.52210 ( 99.83%) -0.58322 ( 0.17%) -0.52220 44 254.49 -0.50664 ( 99.85%) -0.57449 ( 0.15%) -0.50674 45 262.60 -0.49028 ( 99.87%) -0.56520 ( 0.13%) -0.49038 46 266.68 -0.48229 ( 99.88%) -0.56063 ( 0.12%) -0.48239 47 276.87 -0.46300 ( 99.89%) -0.54952 ( 0.11%) -0.46310 48 284.21 -0.44968 ( 99.90%) -0.54178 ( 0.10%) -0.44976 49 290.76 -0.43813 ( 99.91%) -0.53502 ( 0.09%) -0.43822 50 296.04 -0.42910 ( 99.92%) -0.52970 ( 0.08%) -0.42918 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.847E+24 30380.008 182.134 192.282 ROT 0.842E+08 888.752 2.981 39.245 INT 0.713E+32 31268.760 185.114 231.527 TR 0.214E+29 1481.254 4.968 45.852 TOT 32750.0139 190.0826 277.3787 1160.5527 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.521905E-01 0.106461E+01 0.131792E+00 0.932817E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.474628426032 Eh :: ::.................................................:: :: total energy -145.407445180654 Eh :: :: zero point energy 1.012417879091 Eh :: :: G(RRHO) w/o ZPVE -0.079601124470 Eh :: :: G(RRHO) contrib. 0.932816754622 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 -145.407445180654 Eh | | TOTAL ENTHALPY -144.342836832311 Eh | | TOTAL FREE ENERGY -144.474628426032 Eh | | GRADIENT NORM 0.000232971296 Eh/α | | HOMO-LUMO GAP 0.653803621526 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:31.703 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.394 sec * cpu-time: 0 d, 0 h, 6 min, 49.538 sec * ratio c/w: 11.253 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.352 sec * cpu-time: 0 d, 0 h, 0 min, 3.462 sec * ratio c/w: 9.846 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.337 sec * cpu-time: 0 d, 0 h, 1 min, 42.452 sec * ratio c/w: 10.972 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.413 sec * cpu-time: 0 d, 0 h, 5 min, 1.067 sec * ratio c/w: 11.399 speedup