----------------------------------------------------------- | ===================== | | 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 09:47:29.205 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111111111111111111111 # atoms in fragment 1/2: 101 1 fragment masses (1/2) : 813.82 1.01 CMA distance (Bohr) : 9.395 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 269 : : # shells 157 : : # electrons 282 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -156.2233333 -0.156223E+03 0.445E-05 0.14 0.0 T 2 -156.2233333 0.601375E-09 0.129E-04 0.14 77.0 T 3 -156.2233333 -0.569543E-09 0.598E-05 0.14 165.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7685537 -20.9134 ... ... ... ... 136 2.0000 -0.3975090 -10.8168 137 2.0000 -0.3973045 -10.8112 138 2.0000 -0.3951971 -10.7539 139 2.0000 -0.3901156 -10.6156 140 2.0000 -0.3793362 -10.3223 141 1.0000 -0.3426569 -9.3242 142 0.9012 -0.3262187 -8.8769 (HOMO) 143 0.0451 -0.3212175 -8.7408 (LUMO) 144 0.0362 -0.3210005 -8.7349 145 0.0176 -0.3202974 -8.7157 146 -0.2829331 -7.6990 147 -0.2820688 -7.6755 ... ... ... 269 1.8641382 50.7258 ------------------------------------------------------------- HL-Gap 0.0050012 Eh 0.1361 eV Fermi-level -0.3425577 Eh -9.3215 eV transition dipole moment (au) for excitation: 141 142 X Y Z -0.1010 -0.1899 0.0595 total (au/Debye): 0.223 0.567 dE (eV) : 0.447 oscillator strength : 0.77210E-03 SCC (total) 0 d, 0 h, 0 min, 0.272 sec SCC setup ... 0 min, 0.004 sec ( 1.638%) Dispersion ... 0 min, 0.003 sec ( 1.235%) classical contributions ... 0 min, 0.001 sec ( 0.196%) integral evaluation ... 0 min, 0.029 sec ( 10.827%) iterations ... 0 min, 0.092 sec ( 33.976%) molecular gradient ... 0 min, 0.073 sec ( 26.979%) printout ... 0 min, 0.068 sec ( 25.139%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.253074010638 Eh :: :: total w/o Gsasa/hb -154.212132855878 Eh :: :: gradient norm 0.087449003645 Eh/a0 :: :: HOMO-LUMO gap 0.136089347580 eV :: ::.................................................:: :: SCC energy -156.223333335624 Eh :: :: -> isotropic ES 0.207694489398 Eh :: :: -> anisotropic ES -0.000046105712 Eh :: :: -> anisotropic XC 0.102841547564 Eh :: :: -> dispersion -0.152098636191 Eh :: :: -> Gsolv -0.093639144013 Eh :: :: -> Gelec -0.052697989252 Eh :: :: -> Gsasa -0.045465034633 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.958860266683 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999998090509 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 306 : : ANC micro-cycles 20 : : degrees of freedom 300 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9258281533937745E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010061 0.010141 0.010185 0.010339 0.010372 0.010498 0.010626 0.010687 0.010752 0.010914 0.011121 Highest eigenvalues 2.066235 2.087871 2.097899 2.130956 2.137573 2.142369 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.2233333 -0.156223E+03 0.190E-05 0.14 0.0 T 2 -156.2233333 0.909495E-12 0.255E-05 0.14 388.0 T 3 -156.2233333 -0.147793E-11 0.130E-05 0.14 762.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.073 sec * total energy : -154.2530740 Eh change -0.8370193E-10 Eh gradient norm : 0.0874494 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3466177 α lambda -0.1747293E-01 maximum displ.: 0.0689625 α in ANC's #35, #65, #43, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.3245870 -0.156325E+03 0.155E-01 0.16 0.0 T 2 -156.3219518 0.263517E-02 0.317E-01 0.09 1.0 T 3 -156.3238059 -0.185407E-02 0.199E-01 0.19 1.0 T 4 -156.3247492 -0.943264E-03 0.885E-02 0.15 1.0 T 5 -156.3245161 0.233071E-03 0.683E-02 0.12 1.0 T 6 -156.3247369 -0.220807E-03 0.345E-02 0.15 1.0 T 7 -156.3248024 -0.654512E-04 0.761E-03 0.14 1.3 T 8 -156.3248031 -0.697478E-06 0.461E-03 0.14 2.1 T 9 -156.3248032 -0.192440E-06 0.329E-03 0.14 3.0 T 10 -156.3248038 -0.547678E-06 0.115E-03 0.14 8.6 T 11 -156.3248037 0.137275E-06 0.175E-03 0.14 5.7 T 12 -156.3248038 -0.145455E-06 0.551E-04 0.14 18.0 T 13 -156.3248038 -0.103903E-07 0.224E-04 0.14 44.1 T SCC iter. ... 0 min, 0.388 sec gradient ... 0 min, 0.069 sec * total energy : -154.2650167 Eh change -0.1194267E-01 Eh gradient norm : 0.0336008 Eh/α predicted -0.9788189E-02 ( -18.04%) displ. norm : 0.3669136 α lambda -0.5055749E-02 maximum displ.: 0.1015176 α in ANC's #18, #35, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.3731204 -0.156373E+03 0.131E-01 0.11 0.0 T 2 -156.3697965 0.332391E-02 0.382E-01 0.28 1.0 T 3 -156.3730882 -0.329170E-02 0.104E-01 0.18 1.0 T 4 -156.3694836 0.360458E-02 0.261E-01 0.08 1.0 T 5 -156.3736825 -0.419894E-02 0.540E-02 0.14 1.0 T 6 -156.3736719 0.105808E-04 0.214E-02 0.14 1.0 T 7 -156.3736870 -0.150486E-04 0.120E-02 0.14 1.0 T 8 -156.3736913 -0.433372E-05 0.634E-03 0.14 1.6 T 9 -156.3736919 -0.625377E-06 0.493E-03 0.14 2.0 T 10 -156.3736930 -0.102253E-05 0.180E-03 0.14 5.5 T 11 -156.3736931 -0.971064E-07 0.145E-03 0.14 6.8 T 12 -156.3736930 0.948359E-07 0.186E-03 0.14 5.3 T 13 -156.3736931 -0.150688E-06 0.611E-04 0.14 16.2 T 14 -156.3736931 -0.179676E-07 0.178E-04 0.14 55.6 T SCC iter. ... 0 min, 0.360 sec gradient ... 0 min, 0.078 sec * total energy : -154.2681841 Eh change -0.3167387E-02 Eh gradient norm : 0.0093537 Eh/α predicted -0.2869813E-02 ( -9.39%) displ. norm : 0.3424972 α lambda -0.1453550E-02 maximum displ.: 0.1317840 α in ANC's #18, #20, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.3777302 -0.156378E+03 0.218E-01 0.09 0.0 T 2 -156.3686415 0.908866E-02 0.695E-01 0.45 1.0 T 3 -156.3767899 -0.814838E-02 0.233E-01 0.26 1.0 T 4 -156.3799943 -0.320439E-02 0.667E-02 0.14 1.0 T 5 -156.3800732 -0.789118E-04 0.293E-02 0.12 1.0 T 6 -156.3799440 0.129226E-03 0.604E-02 0.12 1.0 T 7 -156.3800823 -0.138290E-03 0.897E-03 0.13 1.1 T 8 -156.3800804 0.190413E-05 0.122E-02 0.13 1.0 T 9 -156.3800815 -0.110840E-05 0.106E-02 0.13 1.0 T 10 -156.3800869 -0.545516E-05 0.106E-03 0.13 9.4 T 11 -156.3800870 -0.422155E-07 0.622E-04 0.13 15.9 T 12 -156.3800870 -0.164685E-07 0.591E-04 0.13 16.8 T SCC iter. ... 0 min, 0.315 sec gradient ... 0 min, 0.078 sec * total energy : -154.2693213 Eh change -0.1137246E-02 Eh gradient norm : 0.0088968 Eh/α predicted -0.8120339E-03 ( -28.60%) displ. norm : 0.5088031 α lambda -0.1483000E-02 maximum displ.: 0.2248773 α in ANC's #18, #20, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.3694683 -0.156369E+03 0.363E-01 0.06 0.0 T 2 -156.3488597 0.206086E-01 0.110E+00 0.66 1.0 T 3 -156.3688662 -0.200064E-01 0.352E-01 0.36 1.0 T 4 -156.3749772 -0.611104E-02 0.187E-01 0.16 1.0 T 5 -156.3763798 -0.140256E-02 0.358E-02 0.12 1.0 T 6 -156.3754631 0.916648E-03 0.134E-01 0.08 1.0 T 7 -156.3761805 -0.717344E-03 0.551E-02 0.10 1.0 T 8 -156.3763152 -0.134764E-03 0.366E-02 0.12 1.0 T 9 -156.3763552 -0.399367E-04 0.258E-02 0.12 1.0 T 10 -156.3763712 -0.160425E-04 0.186E-02 0.12 1.0 T 11 -156.3763890 -0.178183E-04 0.181E-03 0.12 5.5 T 12 -156.3763891 -0.126074E-06 0.112E-03 0.12 8.8 T 13 -156.3763892 -0.112805E-07 0.710E-04 0.12 14.0 T 14 -156.3763891 0.842201E-08 0.737E-04 0.12 13.4 T SCC iter. ... 0 min, 0.406 sec gradient ... 0 min, 0.073 sec * total energy : -154.2704178 Eh change -0.1096480E-02 Eh gradient norm : 0.0084129 Eh/α predicted -0.9334606E-03 ( -14.87%) displ. norm : 0.4662933 α lambda -0.9006837E-03 maximum displ.: 0.2294647 α in ANC's #18, #20, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.3671526 -0.156367E+03 0.294E-01 0.06 0.0 T 2 -156.3490539 0.180987E-01 0.953E-01 0.54 1.0 T 3 -156.3644471 -0.153933E-01 0.340E-01 0.28 1.0 T 4 -156.3710802 -0.663302E-02 0.111E-01 0.13 1.0 T 5 -156.3714323 -0.352189E-03 0.491E-02 0.09 1.0 T 6 -156.3705701 0.862285E-03 0.125E-01 0.08 1.0 T 7 -156.3715316 -0.961581E-03 0.129E-02 0.10 1.0 T 8 -156.3715265 0.510496E-05 0.263E-02 0.11 1.0 T 9 -156.3715180 0.853477E-05 0.259E-02 0.11 1.0 T 10 -156.3715532 -0.352099E-04 0.351E-03 0.11 2.8 T 11 -156.3715541 -0.844331E-06 0.210E-03 0.11 4.7 T 12 -156.3715542 -0.180576E-06 0.125E-03 0.11 7.9 T 13 -156.3715542 0.799362E-07 0.172E-03 0.11 5.8 T 14 -156.3715543 -0.134874E-06 0.728E-04 0.11 13.6 T 15 -156.3715543 -0.133375E-07 0.468E-04 0.11 21.1 T SCC iter. ... 0 min, 0.369 sec gradient ... 0 min, 0.074 sec * total energy : -154.2710796 Eh change -0.6617644E-03 Eh gradient norm : 0.0071365 Eh/α predicted -0.5482603E-03 ( -17.15%) displ. norm : 0.3998727 α lambda -0.5968040E-03 maximum displ.: 0.2081073 α in ANC's #18, #13, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.3690409 -0.156369E+03 0.159E-01 0.08 0.0 T 2 -156.3581661 0.108749E-01 0.628E-01 0.33 1.0 T 3 -156.3671677 -0.900165E-02 0.220E-01 0.17 1.0 T 4 -156.3688449 -0.167719E-02 0.152E-01 0.08 1.0 T 5 -156.3700381 -0.119318E-02 0.587E-02 0.09 1.0 T 6 -156.3701812 -0.143058E-03 0.174E-02 0.10 1.0 T 7 -156.3701685 0.126306E-04 0.190E-02 0.10 1.0 T 8 -156.3701791 -0.105187E-04 0.142E-02 0.11 1.0 T 9 -156.3701843 -0.523219E-05 0.102E-02 0.10 1.0 T 10 -156.3701898 -0.548327E-05 0.278E-03 0.10 3.6 T 11 -156.3701901 -0.356216E-06 0.127E-03 0.10 7.8 T 12 -156.3701902 -0.605351E-07 0.780E-04 0.10 12.7 T 13 -156.3701902 0.262889E-07 0.940E-04 0.10 10.5 T SCC iter. ... 0 min, 0.352 sec gradient ... 0 min, 0.071 sec * total energy : -154.2715139 Eh change -0.4343349E-03 Eh gradient norm : 0.0056205 Eh/α predicted -0.3461200E-03 ( -20.31%) displ. norm : 0.3225266 α lambda -0.3929886E-03 maximum displ.: 0.1603945 α in ANC's #18, #7, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.3718471 -0.156372E+03 0.746E-02 0.09 0.0 T 2 -156.3675903 0.425681E-02 0.343E-01 0.17 1.0 T 3 -156.3719275 -0.433719E-02 0.418E-02 0.10 1.0 T 4 -156.3718326 0.949599E-04 0.441E-02 0.09 1.0 T 5 -156.3717617 0.708850E-04 0.436E-02 0.09 1.0 T 6 -156.3720045 -0.242859E-03 0.690E-03 0.10 1.4 T 7 -156.3719943 0.102062E-04 0.139E-02 0.10 1.0 T 8 -156.3720016 -0.722201E-05 0.100E-02 0.10 1.0 T 9 -156.3720071 -0.550278E-05 0.193E-03 0.10 5.1 T 10 -156.3720072 -0.111032E-06 0.102E-03 0.10 9.7 T 11 -156.3720072 -0.247753E-07 0.656E-04 0.10 15.1 T 12 -156.3720072 -0.211049E-07 0.165E-04 0.10 60.0 T SCC iter. ... 0 min, 0.301 sec gradient ... 0 min, 0.072 sec * total energy : -154.2717974 Eh change -0.2834754E-03 Eh gradient norm : 0.0047346 Eh/α predicted -0.2169347E-03 ( -23.47%) displ. norm : 0.2831103 α lambda -0.2512033E-03 maximum displ.: 0.1228859 α in ANC's #18, #7, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.3741525 -0.156374E+03 0.553E-02 0.09 0.0 T 2 -156.3724656 0.168695E-02 0.208E-01 0.13 1.0 T 3 -156.3740412 -0.157565E-02 0.596E-02 0.09 1.0 T 4 -156.3740944 -0.531655E-04 0.375E-02 0.10 1.0 T 5 -156.3740692 0.251732E-04 0.364E-02 0.09 1.0 T 6 -156.3742082 -0.139009E-03 0.113E-02 0.10 1.0 T 7 -156.3742145 -0.633632E-05 0.599E-03 0.10 1.7 T 8 -156.3742164 -0.190513E-05 0.127E-03 0.10 7.8 T 9 -156.3742164 0.634213E-07 0.169E-03 0.10 5.9 T 10 -156.3742165 -0.136135E-06 0.400E-04 0.10 24.7 T 11 -156.3742165 -0.265041E-08 0.238E-04 0.10 41.6 T SCC iter. ... 0 min, 0.273 sec gradient ... 0 min, 0.074 sec * total energy : -154.2719796 Eh change -0.1821929E-03 Eh gradient norm : 0.0040574 Eh/α predicted -0.1356691E-03 ( -25.54%) displ. norm : 0.2576956 α lambda -0.1749331E-03 maximum displ.: 0.1038188 α in ANC's #7, #10, #18, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.3753965 -0.156375E+03 0.579E-02 0.09 0.0 T 2 -156.3720400 0.335647E-02 0.290E-01 0.15 1.0 T 3 -156.3753765 -0.333647E-02 0.399E-02 0.10 1.0 T 4 -156.3753258 0.506674E-04 0.377E-02 0.09 1.0 T 5 -156.3754014 -0.756076E-04 0.362E-02 0.09 1.0 T 6 -156.3755111 -0.109664E-03 0.578E-03 0.10 1.7 T 7 -156.3755114 -0.326772E-06 0.240E-03 0.10 4.1 T 8 -156.3755090 0.238030E-05 0.696E-03 0.10 1.4 T 9 -156.3755119 -0.288441E-05 0.113E-03 0.10 8.7 T 10 -156.3755119 -0.210158E-07 0.918E-04 0.10 10.8 T 11 -156.3755120 -0.457824E-07 0.253E-04 0.10 39.2 T SCC iter. ... 0 min, 0.275 sec gradient ... 0 min, 0.076 sec * total energy : -154.2721071 Eh change -0.1275281E-03 Eh gradient norm : 0.0030943 Eh/α predicted -0.9327522E-04 ( -26.86%) displ. norm : 0.2252151 α lambda -0.1233757E-03 maximum displ.: 0.0988237 α in ANC's #10, #7, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.3755703 -0.156376E+03 0.650E-02 0.09 0.0 T 2 -156.3701662 0.540412E-02 0.371E-01 0.18 1.0 T 3 -156.3754100 -0.524387E-02 0.718E-02 0.11 1.0 T 4 -156.3754613 -0.513249E-04 0.599E-02 0.08 1.0 T 5 -156.3756745 -0.213128E-03 0.370E-02 0.09 1.0 T 6 -156.3757411 -0.666629E-04 0.193E-02 0.10 1.0 T 7 -156.3757615 -0.204024E-04 0.110E-02 0.10 1.0 T 8 -156.3757693 -0.776608E-05 0.370E-03 0.10 2.7 T 9 -156.3757698 -0.459937E-06 0.220E-03 0.10 4.5 T 10 -156.3757700 -0.283069E-06 0.463E-04 0.10 21.4 T 11 -156.3757700 0.514996E-08 0.343E-04 0.10 28.9 T SCC iter. ... 0 min, 0.340 sec gradient ... 0 min, 0.077 sec * total energy : -154.2721998 Eh change -0.9271071E-04 Eh gradient norm : 0.0026147 Eh/α predicted -0.6481996E-04 ( -30.08%) displ. norm : 0.2205377 α lambda -0.1025706E-03 maximum displ.: 0.1031657 α in ANC's #10, #7, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.3749192 -0.156375E+03 0.865E-02 0.08 0.0 T 2 -156.3670051 0.791411E-02 0.466E-01 0.22 1.0 T 3 -156.3744333 -0.742817E-02 0.115E-01 0.12 1.0 T 4 -156.3748582 -0.424916E-03 0.803E-02 0.08 1.0 T 5 -156.3752195 -0.361233E-03 0.375E-02 0.09 1.0 T 6 -156.3752698 -0.503482E-04 0.154E-02 0.10 1.0 T 7 -156.3752883 -0.185092E-04 0.545E-03 0.10 1.8 T 8 -156.3752924 -0.413051E-05 0.351E-03 0.10 2.8 T 9 -156.3752925 -0.868174E-07 0.287E-03 0.10 3.4 T 10 -156.3752929 -0.389891E-06 0.108E-03 0.10 9.2 T 11 -156.3752930 -0.376388E-07 0.835E-04 0.10 11.9 T 12 -156.3752930 -0.310663E-07 0.144E-04 0.10 68.8 T SCC iter. ... 0 min, 0.425 sec gradient ... 0 min, 0.071 sec * total energy : -154.2722789 Eh change -0.7911420E-04 Eh gradient norm : 0.0027211 Eh/α predicted -0.5378022E-04 ( -32.02%) displ. norm : 0.2302784 α lambda -0.9620890E-04 maximum displ.: 0.1099287 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.3741134 -0.156374E+03 0.950E-02 0.08 0.0 T 2 -156.3652215 0.889189E-02 0.498E-01 0.23 1.0 T 3 -156.3735582 -0.833669E-02 0.125E-01 0.12 1.0 T 4 -156.3739683 -0.410076E-03 0.946E-02 0.08 1.0 T 5 -156.3744915 -0.523239E-03 0.336E-02 0.09 1.0 T 6 -156.3745346 -0.430369E-04 0.852E-03 0.10 1.2 T 7 -156.3745400 -0.539267E-05 0.649E-03 0.10 1.5 T 8 -156.3745459 -0.591146E-05 0.296E-03 0.10 3.3 T 9 -156.3745456 0.232295E-06 0.314E-03 0.10 3.2 T 10 -156.3745461 -0.431740E-06 0.141E-03 0.10 7.0 T 11 -156.3745461 -0.732370E-07 0.990E-04 0.10 10.0 T 12 -156.3745462 -0.463893E-07 0.117E-04 0.10 84.7 T SCC iter. ... 0 min, 0.350 sec gradient ... 0 min, 0.073 sec * total energy : -154.2723548 Eh change -0.7584007E-04 Eh gradient norm : 0.0028222 Eh/α predicted -0.5065757E-04 ( -33.20%) displ. norm : 0.2516496 α lambda -0.9713045E-04 maximum displ.: 0.1194124 α in ANC's #10, #1, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.3733549 -0.156373E+03 0.103E-01 0.08 0.0 T 2 -156.3636915 0.966341E-02 0.525E-01 0.24 1.0 T 3 -156.3728731 -0.918157E-02 0.123E-01 0.12 1.0 T 4 -156.3727474 0.125722E-03 0.130E-01 0.08 1.0 T 5 -156.3738078 -0.106045E-02 0.269E-02 0.09 1.0 T 6 -156.3738262 -0.183907E-04 0.494E-03 0.10 2.0 T 7 -156.3738206 0.558974E-05 0.101E-02 0.10 1.0 T 8 -156.3738258 -0.517451E-05 0.418E-03 0.10 2.4 T 9 -156.3738267 -0.863855E-06 0.365E-03 0.10 2.7 T 10 -156.3738270 -0.320009E-06 0.258E-03 0.10 3.8 T 11 -156.3738274 -0.368578E-06 0.908E-04 0.10 10.9 T 12 -156.3738274 -0.345206E-07 0.265E-04 0.10 37.4 T SCC iter. ... 0 min, 0.302 sec gradient ... 0 min, 0.072 sec * total energy : -154.2724318 Eh change -0.7708592E-04 Eh gradient norm : 0.0026626 Eh/α predicted -0.5164455E-04 ( -33.00%) displ. norm : 0.2732748 α lambda -0.9542313E-04 maximum displ.: 0.1280285 α in ANC's #1, #10, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.3731738 -0.156373E+03 0.866E-02 0.08 0.0 T 2 -156.3650960 0.807781E-02 0.466E-01 0.21 1.0 T 3 -156.3731602 -0.806415E-02 0.703E-02 0.10 1.0 T 4 -156.3723255 0.834615E-03 0.128E-01 0.07 1.0 T 5 -156.3732505 -0.924918E-03 0.510E-02 0.08 1.0 T 6 -156.3734126 -0.162155E-03 0.265E-02 0.10 1.0 T 7 -156.3734616 -0.489769E-04 0.875E-03 0.09 1.1 T 8 -156.3734631 -0.149834E-05 0.857E-03 0.10 1.2 T 9 -156.3734668 -0.374670E-05 0.186E-03 0.10 5.3 T 10 -156.3734668 0.686222E-07 0.191E-03 0.10 5.2 T 11 -156.3734670 -0.227203E-06 0.550E-04 0.10 18.0 T 12 -156.3734670 -0.672864E-08 0.391E-04 0.10 25.3 T SCC iter. ... 0 min, 0.338 sec gradient ... 0 min, 0.078 sec * total energy : -154.2725064 Eh change -0.7453589E-04 Eh gradient norm : 0.0024740 Eh/α predicted -0.5127822E-04 ( -31.20%) displ. norm : 0.2724140 α lambda -0.8310665E-04 maximum displ.: 0.1321279 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.3734118 -0.156373E+03 0.729E-02 0.08 0.0 T 2 -156.3669065 0.650532E-02 0.410E-01 0.18 1.0 T 3 -156.3735055 -0.659904E-02 0.372E-02 0.10 1.0 T 4 -156.3732223 0.283207E-03 0.593E-02 0.08 1.0 T 5 -156.3734715 -0.249184E-03 0.404E-02 0.09 1.0 T 6 -156.3735916 -0.120095E-03 0.906E-03 0.10 1.1 T 7 -156.3735866 0.502022E-05 0.134E-02 0.09 1.0 T 8 -156.3735953 -0.872929E-05 0.755E-03 0.10 1.3 T 9 -156.3735985 -0.314304E-05 0.770E-04 0.09 12.9 T 10 -156.3735984 0.909469E-07 0.126E-03 0.09 7.8 T 11 -156.3735985 -0.100518E-06 0.552E-04 0.09 17.9 T 12 -156.3735985 -0.124510E-07 0.237E-04 0.09 41.7 T SCC iter. ... 0 min, 0.344 sec gradient ... 0 min, 0.077 sec * total energy : -154.2725698 Eh change -0.6343989E-04 Eh gradient norm : 0.0022661 Eh/α predicted -0.4463958E-04 ( -29.63%) displ. norm : 0.2347708 α lambda -0.6308810E-04 maximum displ.: 0.1172307 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.3741338 -0.156374E+03 0.442E-02 0.09 0.0 T 2 -156.3713155 0.281829E-02 0.259E-01 0.14 1.0 T 3 -156.3741574 -0.284194E-02 0.230E-02 0.09 1.0 T 4 -156.3739864 0.171055E-03 0.355E-02 0.09 1.0 T 5 -156.3741593 -0.172927E-03 0.168E-02 0.09 1.0 T 6 -156.3741850 -0.257309E-04 0.494E-03 0.09 2.0 T 7 -156.3741860 -0.100590E-05 0.170E-03 0.09 5.8 T 8 -156.3741861 -0.146556E-07 0.218E-03 0.09 4.5 T 9 -156.3741863 -0.222992E-06 0.101E-03 0.09 9.9 T 10 -156.3741863 -0.152569E-07 0.877E-04 0.09 11.3 T 11 -156.3741863 -0.502723E-07 0.157E-04 0.09 63.0 T SCC iter. ... 0 min, 0.276 sec gradient ... 0 min, 0.076 sec * total energy : -154.2726178 Eh change -0.4799671E-04 Eh gradient norm : 0.0018940 Eh/α predicted -0.3328462E-04 ( -30.65%) displ. norm : 0.3133355 α lambda -0.5167966E-04 maximum displ.: 0.1595450 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.3749406 -0.156375E+03 0.578E-02 0.09 0.0 T 2 -156.3706992 0.424139E-02 0.317E-01 0.15 1.0 T 3 -156.3750154 -0.431619E-02 0.241E-02 0.09 1.0 T 4 -156.3745000 0.515424E-03 0.737E-02 0.08 1.0 T 5 -156.3749316 -0.431619E-03 0.268E-02 0.09 1.0 T 6 -156.3750205 -0.889388E-04 0.105E-02 0.10 1.0 T 7 -156.3750245 -0.402333E-05 0.673E-03 0.09 1.5 T 8 -156.3750262 -0.171724E-05 0.501E-03 0.09 2.0 T 9 -156.3750278 -0.152123E-05 0.638E-04 0.09 15.5 T 10 -156.3750277 0.275132E-07 0.862E-04 0.09 11.5 T 11 -156.3750278 -0.446477E-07 0.303E-04 0.09 32.7 T SCC iter. ... 0 min, 0.294 sec gradient ... 0 min, 0.079 sec * total energy : -154.2726654 Eh change -0.4760859E-04 Eh gradient norm : 0.0018372 Eh/α predicted -0.2697163E-04 ( -43.35%) displ. norm : 0.1258615 α lambda -0.2256545E-04 maximum displ.: 0.0634066 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.3751890 -0.156375E+03 0.230E-02 0.09 0.0 T 2 -156.3744448 0.744269E-03 0.121E-01 0.11 1.0 T 3 -156.3751915 -0.746743E-03 0.151E-02 0.09 1.0 T 4 -156.3751032 0.883542E-04 0.315E-02 0.09 1.0 T 5 -156.3751356 -0.324288E-04 0.227E-02 0.09 1.0 T 6 -156.3751963 -0.607565E-04 0.812E-03 0.09 1.2 T 7 -156.3752003 -0.400133E-05 0.104E-03 0.09 9.6 T 8 -156.3752005 -0.117002E-06 0.507E-04 0.09 19.5 T 9 -156.3752004 0.139754E-07 0.660E-04 0.09 15.0 T SCC iter. ... 0 min, 0.270 sec gradient ... 0 min, 0.077 sec * total energy : -154.2726920 Eh change -0.2661417E-04 Eh gradient norm : 0.0013777 Eh/α predicted -0.1136377E-04 ( -57.30%) displ. norm : 0.2161847 α lambda -0.3669956E-04 maximum displ.: 0.1025670 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.3745003 -0.156375E+03 0.609E-02 0.09 0.0 T 2 -156.3682167 0.628360E-02 0.377E-01 0.17 1.0 T 3 -156.3743857 -0.616905E-02 0.590E-02 0.10 1.0 T 4 -156.3732396 0.114618E-02 0.133E-01 0.07 1.0 T 5 -156.3742264 -0.986884E-03 0.763E-02 0.08 1.0 T 6 -156.3744966 -0.270188E-03 0.509E-02 0.10 1.0 T 7 -156.3746532 -0.156547E-03 0.106E-02 0.09 1.0 T 8 -156.3746599 -0.670057E-05 0.335E-03 0.09 3.0 T 9 -156.3746602 -0.338991E-06 0.306E-03 0.09 3.2 T 10 -156.3746606 -0.409694E-06 0.193E-03 0.09 5.1 T 11 -156.3746608 -0.193881E-06 0.617E-04 0.09 16.0 T 12 -156.3746608 -0.191029E-07 0.163E-04 0.09 60.6 T SCC iter. ... 0 min, 0.437 sec gradient ... 0 min, 0.074 sec * total energy : -154.2727283 Eh change -0.3627443E-04 Eh gradient norm : 0.0016372 Eh/α predicted -0.1873565E-04 ( -48.35%) displ. norm : 0.2072764 α lambda -0.2733673E-04 maximum displ.: 0.1013345 α in ANC's #5, #1, #2, ... * RMSD in coord.: 0.4060142 α energy gain -0.1965430E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9375362467471213E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010145 0.010253 0.010393 0.010483 0.010655 0.010738 0.010808 0.010918 0.010954 0.011266 0.011340 Highest eigenvalues 2.132037 2.161950 2.166915 2.219561 2.227752 2.233172 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.3742890 -0.156374E+03 0.305E-02 0.09 0.0 T 2 -156.3738351 0.453967E-03 0.915E-02 0.10 1.0 T 3 -156.3742391 -0.404040E-03 0.445E-02 0.09 1.0 T 4 -156.3741772 0.619160E-04 0.399E-02 0.09 1.0 T 5 -156.3741471 0.300848E-04 0.294E-02 0.08 1.0 T 6 -156.3742885 -0.141406E-03 0.135E-02 0.09 1.0 T 7 -156.3742978 -0.929031E-05 0.342E-03 0.09 2.9 T 8 -156.3742983 -0.528442E-06 0.229E-03 0.09 4.3 T 9 -156.3742986 -0.271122E-06 0.609E-04 0.09 16.3 T 10 -156.3742986 -0.113996E-07 0.227E-04 0.09 43.6 T SCC iter. ... 0 min, 0.374 sec gradient ... 0 min, 0.073 sec * total energy : -154.2727577 Eh change -0.2938457E-04 Eh gradient norm : 0.0019966 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0421658 α lambda -0.1769255E-04 maximum displ.: 0.0168312 α in ANC's #9, #4, #39, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.3748904 -0.156375E+03 0.139E-02 0.09 0.0 T 2 -156.3747054 0.185013E-03 0.564E-02 0.08 1.0 T 3 -156.3748829 -0.177560E-03 0.205E-02 0.09 1.0 T 4 -156.3748863 -0.341990E-05 0.827E-03 0.09 1.2 T 5 -156.3748580 0.283384E-04 0.149E-02 0.09 1.0 T 6 -156.3748934 -0.353647E-04 0.183E-03 0.09 5.4 T 7 -156.3748933 0.276779E-07 0.151E-03 0.09 6.6 T 8 -156.3748932 0.161695E-06 0.229E-03 0.09 4.3 T 9 -156.3748935 -0.319462E-06 0.559E-04 0.09 17.7 T 10 -156.3748935 -0.163636E-07 0.116E-04 0.09 85.5 T SCC iter. ... 0 min, 0.423 sec gradient ... 0 min, 0.076 sec * total energy : -154.2727763 Eh change -0.1862674E-04 Eh gradient norm : 0.0008655 Eh/α predicted -0.8935140E-05 ( -52.03%) displ. norm : 0.0916079 α lambda -0.2071850E-04 maximum displ.: 0.0418045 α in ANC's #9, #4, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.3749847 -0.156375E+03 0.395E-02 0.10 0.0 T 2 -156.3643203 0.106644E-01 0.454E-01 0.04 1.0 T 3 -156.3750426 -0.107224E-01 0.147E-02 0.09 1.0 T 4 -156.3749151 0.127536E-03 0.410E-02 0.09 1.0 T 5 -156.3750148 -0.997041E-04 0.224E-02 0.10 1.0 T 6 -156.3750457 -0.308419E-04 0.741E-03 0.09 1.3 T 7 -156.3750525 -0.681915E-05 0.166E-03 0.09 5.9 T 8 -156.3750520 0.475860E-06 0.329E-03 0.09 3.0 T 9 -156.3750527 -0.712914E-06 0.744E-04 0.09 13.3 T 10 -156.3750527 -0.196753E-07 0.445E-04 0.09 22.2 T SCC iter. ... 0 min, 0.301 sec gradient ... 0 min, 0.074 sec * total energy : -154.2727950 Eh change -0.1868046E-04 Eh gradient norm : 0.0012505 Eh/α predicted -0.1040183E-04 ( -44.32%) displ. norm : 0.0761844 α lambda -0.1041080E-04 maximum displ.: 0.0382097 α in ANC's #9, #4, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.3747705 -0.156375E+03 0.147E-02 0.09 0.0 T 2 -156.3744915 0.279073E-03 0.753E-02 0.08 1.0 T 3 -156.3747684 -0.276901E-03 0.135E-02 0.09 1.0 T 4 -156.3747597 0.864167E-05 0.143E-02 0.09 1.0 T 5 -156.3747622 -0.249683E-05 0.795E-03 0.09 1.2 T 6 -156.3747732 -0.109931E-04 0.130E-03 0.09 7.6 T 7 -156.3747734 -0.181889E-06 0.491E-04 0.09 20.2 T 8 -156.3747734 0.835905E-08 0.723E-04 0.09 13.7 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.072 sec * total energy : -154.2728074 Eh change -0.1237225E-04 Eh gradient norm : 0.0012123 Eh/α predicted -0.5242400E-05 ( -57.63%) displ. norm : 0.1289430 α lambda -0.1573007E-04 maximum displ.: 0.0653534 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.3747291 -0.156375E+03 0.219E-02 0.09 0.0 T 2 -156.3740254 0.703640E-03 0.123E-01 0.08 1.0 T 3 -156.3747144 -0.688968E-03 0.234E-02 0.09 1.0 T 4 -156.3747296 -0.152017E-04 0.168E-02 0.09 1.0 T 5 -156.3747304 -0.792701E-06 0.558E-03 0.09 1.8 T 6 -156.3747343 -0.393589E-05 0.271E-03 0.09 3.7 T 7 -156.3747354 -0.112014E-05 0.172E-03 0.09 5.8 T 8 -156.3747357 -0.221124E-06 0.447E-04 0.09 22.2 T 9 -156.3747357 -0.999424E-08 0.289E-04 0.09 34.2 T SCC iter. ... 0 min, 0.339 sec gradient ... 0 min, 0.071 sec * total energy : -154.2728271 Eh change -0.1974566E-04 Eh gradient norm : 0.0008932 Eh/α predicted -0.7942976E-05 ( -59.77%) displ. norm : 0.2280241 α lambda -0.2435538E-04 maximum displ.: 0.1158547 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.3744534 -0.156374E+03 0.387E-02 0.10 0.0 T 2 -156.3712137 0.323970E-02 0.260E-01 0.06 1.0 T 3 -156.3744198 -0.320606E-02 0.381E-02 0.10 1.0 T 4 -156.3744174 0.242366E-05 0.320E-02 0.09 1.0 T 5 -156.3743997 0.177136E-04 0.214E-02 0.09 1.0 T 6 -156.3744771 -0.774458E-04 0.534E-03 0.09 1.9 T 7 -156.3744785 -0.135738E-05 0.257E-03 0.09 3.9 T 8 -156.3744789 -0.454818E-06 0.905E-04 0.09 10.9 T 9 -156.3744790 -0.269289E-07 0.695E-04 0.09 14.2 T SCC iter. ... 0 min, 0.323 sec gradient ... 0 min, 0.071 sec * total energy : -154.2728560 Eh change -0.2884490E-04 Eh gradient norm : 0.0010471 Eh/α predicted -0.1246049E-04 ( -56.80%) displ. norm : 0.3005477 α lambda -0.2674925E-04 maximum displ.: 0.1535846 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.3742087 -0.156374E+03 0.493E-02 0.10 0.0 T 2 -156.3683635 0.584520E-02 0.346E-01 0.05 1.0 T 3 -156.3741896 -0.582613E-02 0.406E-02 0.10 1.0 T 4 -156.3740668 0.122824E-03 0.477E-02 0.09 1.0 T 5 -156.3741354 -0.686443E-04 0.270E-02 0.09 1.0 T 6 -156.3742435 -0.108056E-03 0.119E-02 0.09 1.0 T 7 -156.3742511 -0.762896E-05 0.206E-03 0.09 4.8 T 8 -156.3742515 -0.326426E-06 0.910E-04 0.09 10.9 T 9 -156.3742515 -0.117436E-07 0.842E-04 0.09 11.8 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.077 sec * total energy : -154.2728848 Eh change -0.2880082E-04 Eh gradient norm : 0.0014895 Eh/α predicted -0.1391299E-04 ( -51.69%) displ. norm : 0.2291052 α lambda -0.1846720E-04 maximum displ.: 0.1183959 α in ANC's #4, #9, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.3745938 -0.156375E+03 0.387E-02 0.10 0.0 T 2 -156.3704775 0.411626E-02 0.290E-01 0.06 1.0 T 3 -156.3746072 -0.412971E-02 0.242E-02 0.09 1.0 T 4 -156.3744651 0.142151E-03 0.379E-02 0.09 1.0 T 5 -156.3745843 -0.119245E-03 0.180E-02 0.09 1.0 T 6 -156.3746177 -0.334005E-04 0.110E-02 0.09 1.0 T 7 -156.3746245 -0.683164E-05 0.129E-03 0.09 7.7 T 8 -156.3746246 -0.873589E-07 0.705E-04 0.09 14.0 T 9 -156.3746246 -0.111279E-07 0.397E-04 0.09 24.9 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.063 sec * total energy : -154.2729062 Eh change -0.2139470E-04 Eh gradient norm : 0.0012254 Eh/α predicted -0.9451198E-05 ( -55.82%) displ. norm : 0.2497907 α lambda -0.2003817E-04 maximum displ.: 0.1300899 α in ANC's #4, #9, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.3748883 -0.156375E+03 0.338E-02 0.09 0.0 T 2 -156.3746532 0.235069E-03 0.752E-02 0.08 1.0 T 3 -156.3747452 -0.920081E-04 0.571E-02 0.10 1.0 T 4 -156.3745660 0.179179E-03 0.564E-02 0.08 1.0 T 5 -156.3748602 -0.294167E-03 0.160E-02 0.09 1.0 T 6 -156.3748814 -0.212141E-04 0.140E-02 0.09 1.0 T 7 -156.3748927 -0.113004E-04 0.977E-04 0.09 10.1 T 8 -156.3748927 -0.204807E-07 0.842E-04 0.09 11.8 T 9 -156.3748928 -0.638960E-08 0.326E-04 0.09 30.3 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.075 sec * total energy : -154.2729280 Eh change -0.2180706E-04 Eh gradient norm : 0.0007083 Eh/α predicted -0.1029784E-04 ( -52.78%) displ. norm : 0.2110839 α lambda -0.1455039E-04 maximum displ.: 0.1111778 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.3750246 -0.156375E+03 0.290E-02 0.09 0.0 T 2 -156.3746645 0.360079E-03 0.856E-02 0.10 1.0 T 3 -156.3749819 -0.317348E-03 0.381E-02 0.09 1.0 T 4 -156.3749406 0.412949E-04 0.399E-02 0.09 1.0 T 5 -156.3750192 -0.786251E-04 0.104E-02 0.09 1.0 T 6 -156.3750260 -0.675126E-05 0.663E-03 0.09 1.5 T 7 -156.3750302 -0.424778E-05 0.838E-04 0.09 11.8 T 8 -156.3750302 0.323827E-07 0.132E-03 0.09 7.5 T 9 -156.3750303 -0.777257E-07 0.299E-04 0.09 33.1 T 10 -156.3750303 -0.116330E-08 0.171E-04 0.09 57.9 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.074 sec * total energy : -154.2729437 Eh change -0.1568724E-04 Eh gradient norm : 0.0006120 Eh/α predicted -0.7422029E-05 ( -52.69%) displ. norm : 0.1635065 α lambda -0.1079889E-04 maximum displ.: 0.0853369 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.3751088 -0.156375E+03 0.276E-02 0.09 0.0 T 2 -156.3738177 0.129113E-02 0.164E-01 0.12 1.0 T 3 -156.3751228 -0.130510E-02 0.153E-02 0.09 1.0 T 4 -156.3750402 0.825559E-04 0.342E-02 0.08 1.0 T 5 -156.3750561 -0.159083E-04 0.209E-02 0.09 1.0 T 6 -156.3751246 -0.685132E-04 0.646E-03 0.09 1.5 T 7 -156.3751266 -0.195752E-05 0.347E-03 0.09 2.9 T 8 -156.3751273 -0.686358E-06 0.707E-04 0.09 14.0 T 9 -156.3751273 -0.937911E-08 0.437E-04 0.09 22.7 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.080 sec * total energy : -154.2729557 Eh change -0.1207598E-04 Eh gradient norm : 0.0007568 Eh/α predicted -0.5467130E-05 ( -54.73%) displ. norm : 0.1482618 α lambda -0.1116429E-04 maximum displ.: 0.0731473 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.3750440 -0.156375E+03 0.378E-02 0.08 0.0 T 2 -156.3717121 0.333185E-02 0.271E-01 0.14 1.0 T 3 -156.3750560 -0.334391E-02 0.257E-02 0.09 1.0 T 4 -156.3750019 0.541679E-04 0.316E-02 0.08 1.0 T 5 -156.3749982 0.365983E-05 0.333E-02 0.08 1.0 T 6 -156.3750979 -0.997486E-04 0.876E-03 0.09 1.1 T 7 -156.3751007 -0.278363E-05 0.662E-03 0.09 1.5 T 8 -156.3751034 -0.262382E-05 0.143E-03 0.09 6.9 T 9 -156.3751034 -0.910634E-07 0.622E-04 0.09 15.9 T 10 -156.3751035 -0.257779E-08 0.596E-04 0.09 16.6 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.062 sec * total energy : -154.2729682 Eh change -0.1248816E-04 Eh gradient norm : 0.0007365 Eh/α predicted -0.5639832E-05 ( -54.84%) displ. norm : 0.1532307 α lambda -0.1140461E-04 maximum displ.: 0.0700875 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.3747444 -0.156375E+03 0.422E-02 0.08 0.0 T 2 -156.3706818 0.406265E-02 0.301E-01 0.15 1.0 T 3 -156.3747385 -0.405668E-02 0.331E-02 0.09 1.0 T 4 -156.3746986 0.399065E-04 0.328E-02 0.08 1.0 T 5 -156.3746794 0.191694E-04 0.430E-02 0.08 1.0 T 6 -156.3748145 -0.135136E-03 0.106E-02 0.09 1.0 T 7 -156.3748203 -0.577175E-05 0.660E-03 0.09 1.5 T 8 -156.3748228 -0.251505E-05 0.171E-03 0.09 5.8 T 9 -156.3748229 -0.110557E-06 0.748E-04 0.09 13.2 T 10 -156.3748229 -0.113295E-07 0.638E-04 0.09 15.5 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.075 sec * total energy : -154.2729799 Eh change -0.1170641E-04 Eh gradient norm : 0.0006112 Eh/α predicted -0.5762166E-05 ( -50.78%) displ. norm : 0.1153496 α lambda -0.7586220E-05 maximum displ.: 0.0497869 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.3746607 -0.156375E+03 0.279E-02 0.09 0.0 T 2 -156.3726399 0.202078E-02 0.210E-01 0.12 1.0 T 3 -156.3746712 -0.203131E-02 0.158E-02 0.09 1.0 T 4 -156.3746084 0.627959E-04 0.245E-02 0.08 1.0 T 5 -156.3746485 -0.401072E-04 0.240E-02 0.09 1.0 T 6 -156.3746909 -0.423794E-04 0.267E-03 0.09 3.7 T 7 -156.3746911 -0.148413E-06 0.210E-03 0.09 4.7 T 8 -156.3746913 -0.234227E-06 0.132E-03 0.09 7.5 T 9 -156.3746914 -0.904531E-07 0.267E-04 0.09 37.1 T 10 -156.3746914 0.240070E-08 0.285E-04 0.09 34.7 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.071 sec * total energy : -154.2729878 Eh change -0.7913078E-05 Eh gradient norm : 0.0005140 Eh/α predicted -0.3819094E-05 ( -51.74%) displ. norm : 0.0983463 α lambda -0.6211851E-05 maximum displ.: 0.0427087 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.3747155 -0.156375E+03 0.171E-02 0.09 0.0 T 2 -156.3741451 0.570412E-03 0.111E-01 0.11 1.0 T 3 -156.3747188 -0.573689E-03 0.926E-03 0.09 1.1 T 4 -156.3746586 0.601598E-04 0.188E-02 0.08 1.0 T 5 -156.3747180 -0.594077E-04 0.700E-03 0.09 1.4 T 6 -156.3747220 -0.401402E-05 0.381E-03 0.09 2.6 T 7 -156.3747227 -0.710700E-06 0.978E-04 0.09 10.1 T 8 -156.3747228 -0.224013E-07 0.677E-04 0.09 14.6 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.072 sec * total energy : -154.2729945 Eh change -0.6641393E-05 Eh gradient norm : 0.0004555 Eh/α predicted -0.3119964E-05 ( -53.02%) displ. norm : 0.0949323 α lambda -0.5635383E-05 maximum displ.: 0.0413060 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.3747557 -0.156375E+03 0.114E-02 0.09 0.0 T 2 -156.3747523 0.335628E-05 0.134E-02 0.09 1.0 T 3 -156.3747148 0.375820E-04 0.302E-02 0.08 1.0 T 4 -156.3747351 -0.203081E-04 0.202E-02 0.09 1.0 T 5 -156.3747524 -0.173612E-04 0.591E-03 0.09 1.7 T 6 -156.3747549 -0.246877E-05 0.376E-03 0.09 2.6 T 7 -156.3747560 -0.110561E-05 0.968E-04 0.09 10.2 T 8 -156.3747560 -0.146242E-07 0.852E-04 0.09 11.6 T 9 -156.3747561 -0.431388E-07 0.287E-04 0.09 34.5 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.075 sec * total energy : -154.2730005 Eh change -0.5992065E-05 Eh gradient norm : 0.0005235 Eh/α predicted -0.2829691E-05 ( -52.78%) displ. norm : 0.0956510 α lambda -0.4914073E-05 maximum displ.: 0.0438236 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.3747478 -0.156375E+03 0.204E-02 0.09 0.0 T 2 -156.3734454 0.130245E-02 0.166E-01 0.11 1.0 T 3 -156.3747596 -0.131426E-02 0.100E-02 0.09 1.0 T 4 -156.3747302 0.294501E-04 0.224E-02 0.09 1.0 T 5 -156.3747470 -0.168131E-04 0.125E-02 0.08 1.0 T 6 -156.3747640 -0.170058E-04 0.257E-03 0.09 3.8 T 7 -156.3747643 -0.272219E-06 0.144E-03 0.09 6.9 T 8 -156.3747644 -0.702664E-07 0.908E-04 0.09 10.9 T 9 -156.3747644 -0.382633E-07 0.216E-04 0.09 45.9 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.083 sec * total energy : -154.2730060 Eh change -0.5485941E-05 Eh gradient norm : 0.0005104 Eh/α predicted -0.2468541E-05 ( -55.00%) displ. norm : 0.1106293 α lambda -0.5196585E-05 maximum displ.: 0.0528919 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.3747390 -0.156375E+03 0.255E-02 0.08 0.0 T 2 -156.3725912 0.214779E-02 0.213E-01 0.12 1.0 T 3 -156.3747414 -0.215023E-02 0.209E-02 0.09 1.0 T 4 -156.3746496 0.918016E-04 0.417E-02 0.08 1.0 T 5 -156.3747456 -0.959367E-04 0.139E-02 0.08 1.0 T 6 -156.3747684 -0.227876E-04 0.233E-03 0.09 4.3 T 7 -156.3747689 -0.538342E-06 0.139E-03 0.09 7.1 T 8 -156.3747689 -0.450079E-07 0.112E-03 0.09 8.8 T 9 -156.3747690 -0.631308E-07 0.190E-04 0.09 52.1 T 10 -156.3747690 0.755307E-09 0.228E-04 0.09 43.5 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.071 sec * total energy : -154.2730121 Eh change -0.6158381E-05 Eh gradient norm : 0.0004539 Eh/α predicted -0.2613589E-05 ( -57.56%) displ. norm : 0.1494143 α lambda -0.6309232E-05 maximum displ.: 0.0716548 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.3745934 -0.156375E+03 0.452E-02 0.08 0.0 T 2 -156.3691276 0.546574E-02 0.347E-01 0.16 1.0 T 3 -156.3745166 -0.538898E-02 0.527E-02 0.10 1.0 T 4 -156.3742718 0.244813E-03 0.806E-02 0.07 1.0 T 5 -156.3746985 -0.426748E-03 0.670E-03 0.09 1.5 T 6 -156.3746972 0.135262E-05 0.580E-03 0.09 1.7 T 7 -156.3746981 -0.969098E-06 0.360E-03 0.09 2.8 T 8 -156.3746994 -0.122797E-05 0.245E-03 0.09 4.0 T 9 -156.3746997 -0.340591E-06 0.537E-04 0.09 18.5 T 10 -156.3746997 -0.147382E-07 0.292E-04 0.09 33.9 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.071 sec * total energy : -154.2730195 Eh change -0.7347898E-05 Eh gradient norm : 0.0004709 Eh/α predicted -0.3188962E-05 ( -56.60%) displ. norm : 0.1765425 α lambda -0.6163854E-05 maximum displ.: 0.0842708 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.3744381 -0.156374E+03 0.563E-02 0.08 0.0 T 2 -156.3670675 0.737056E-02 0.408E-01 0.17 1.0 T 3 -156.3742450 -0.717749E-02 0.743E-02 0.10 1.0 T 4 -156.3741721 0.729184E-04 0.805E-02 0.07 1.0 T 5 -156.3744884 -0.316326E-03 0.354E-02 0.08 1.0 T 6 -156.3746049 -0.116543E-03 0.528E-03 0.09 1.9 T 7 -156.3746058 -0.871363E-06 0.652E-03 0.09 1.5 T 8 -156.3746072 -0.138831E-05 0.363E-03 0.09 2.7 T 9 -156.3746078 -0.594479E-06 0.113E-03 0.09 8.8 T 10 -156.3746079 -0.767555E-07 0.424E-04 0.09 23.4 T 11 -156.3746079 -0.849028E-08 0.159E-04 0.09 62.3 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.082 sec * total energy : -154.2730266 Eh change -0.7159727E-05 Eh gradient norm : 0.0005090 Eh/α predicted -0.3127684E-05 ( -56.32%) displ. norm : 0.1990143 α lambda -0.5819255E-05 maximum displ.: 0.0946608 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.3742923 -0.156374E+03 0.578E-02 0.08 0.0 T 2 -156.3666098 0.768245E-02 0.416E-01 0.17 1.0 T 3 -156.3740865 -0.747669E-02 0.764E-02 0.10 1.0 T 4 -156.3739404 0.146115E-03 0.874E-02 0.07 1.0 T 5 -156.3742102 -0.269824E-03 0.533E-02 0.08 1.0 T 6 -156.3744644 -0.254211E-03 0.610E-03 0.09 1.6 T 7 -156.3744658 -0.140392E-05 0.620E-03 0.09 1.6 T 8 -156.3744669 -0.104408E-05 0.392E-03 0.08 2.5 T 9 -156.3744675 -0.621408E-06 0.158E-03 0.08 6.3 T 10 -156.3744676 -0.152041E-06 0.463E-04 0.08 21.4 T 11 -156.3744677 -0.872132E-08 0.158E-04 0.08 62.6 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.073 sec * total energy : -154.2730333 Eh change -0.6707044E-05 Eh gradient norm : 0.0005284 Eh/α predicted -0.2964839E-05 ( -55.80%) displ. norm : 0.2142773 α lambda -0.5677876E-05 maximum displ.: 0.1017731 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.3742124 -0.156374E+03 0.551E-02 0.08 0.0 T 2 -156.3669872 0.722517E-02 0.400E-01 0.17 1.0 T 3 -156.3740808 -0.709353E-02 0.658E-02 0.09 1.0 T 4 -156.3738071 0.273664E-03 0.875E-02 0.07 1.0 T 5 -156.3740030 -0.195911E-03 0.650E-02 0.07 1.0 T 6 -156.3743560 -0.353022E-03 0.971E-03 0.08 1.0 T 7 -156.3743637 -0.767536E-05 0.316E-03 0.08 3.1 T 8 -156.3743631 0.591709E-06 0.427E-03 0.08 2.3 T 9 -156.3743639 -0.764974E-06 0.171E-03 0.08 5.8 T 10 -156.3743641 -0.170648E-06 0.496E-04 0.08 20.0 T 11 -156.3743641 -0.777962E-08 0.225E-04 0.08 43.9 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.060 sec * total energy : -154.2730399 Eh change -0.6571452E-05 Eh gradient norm : 0.0005040 Eh/α predicted -0.2899266E-05 ( -55.88%) displ. norm : 0.2290812 α lambda -0.5910002E-05 maximum displ.: 0.1100298 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.2967617 α energy gain -0.3115919E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9406346672886448E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010151 0.010283 0.010391 0.010516 0.010682 0.010766 0.010854 0.010924 0.011069 0.011318 0.011416 Highest eigenvalues 2.129511 2.162565 2.166898 2.218964 2.228425 2.233222 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.3742485 -0.156374E+03 0.442E-02 0.08 0.0 T 2 -156.3692162 0.503229E-02 0.328E-01 0.14 1.0 T 3 -156.3742314 -0.501519E-02 0.402E-02 0.09 1.0 T 4 -156.3738641 0.367241E-03 0.776E-02 0.07 1.0 T 5 -156.3741053 -0.241203E-03 0.488E-02 0.07 1.0 T 6 -156.3743243 -0.218924E-03 0.947E-03 0.08 1.0 T 7 -156.3743297 -0.548681E-05 0.545E-03 0.08 1.8 T 8 -156.3743310 -0.123465E-05 0.397E-03 0.08 2.5 T 9 -156.3743318 -0.845789E-06 0.650E-04 0.08 15.2 T 10 -156.3743318 -0.899988E-08 0.473E-04 0.08 20.9 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.071 sec * total energy : -154.2730468 Eh change -0.6876196E-05 Eh gradient norm : 0.0004540 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0174622 α lambda -0.1828464E-06 maximum displ.: 0.0078189 α in ANC's #8, #5, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.3745755 -0.156375E+03 0.756E-03 0.08 0.0 T 2 -156.3741651 0.410470E-03 0.893E-02 0.07 1.0 T 3 -156.3745760 -0.410990E-03 0.649E-03 0.08 1.5 T 4 -156.3745774 -0.138492E-05 0.388E-03 0.08 2.5 T 5 -156.3745754 0.204053E-05 0.571E-03 0.08 1.7 T 6 -156.3745784 -0.304298E-05 0.189E-03 0.08 5.2 T 7 -156.3745785 -0.792703E-07 0.140E-03 0.08 7.1 T 8 -156.3745786 -0.131048E-06 0.224E-04 0.08 44.3 T 9 -156.3745786 -0.341646E-08 0.637E-05 0.08 155.3 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.070 sec * total energy : -154.2730495 Eh change -0.2713749E-05 Eh gradient norm : 0.0003062 Eh/α predicted -0.1095725E-05 ( -59.62%) displ. norm : 0.0679010 α lambda -0.6103556E-05 maximum displ.: 0.0313751 α in ANC's #8, #5, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0199755 Eh -12.5348 kcal/mol total RMSD : 0.5860809 a0 0.3101 Å total power (kW/mol): -1.1919461 (step) -2.9565 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 17.739 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.632 sec ( 3.565%) ANC generation ... 0 min, 0.072 sec ( 0.407%) coordinate transformation ... 0 min, 0.004 sec ( 0.022%) single point calculation ... 0 min, 16.932 sec ( 95.450%) optimization log ... 0 min, 0.020 sec ( 0.115%) hessian update ... 0 min, 0.005 sec ( 0.025%) rational function ... 0 min, 0.013 sec ( 0.072%) ================ final structure: ================ 102 xtb: 6.5.1 (b24c23e) N -3.67938766155421 0.25695502552312 4.86283923398325 Mo -3.84697031289854 2.18152757532179 4.85483594294163 N -4.89043566046511 2.63926327719184 6.39115317438975 C -4.20975096489045 2.90271292178917 7.65229218792442 C -3.03921320920152 1.92275658303672 7.74912736575650 N -2.34513836148183 1.90651513821524 6.44773651231227 C -1.70554847035337 0.60059486332193 6.21430055096588 C -2.76125883348358 -0.40600445553512 5.77341765096026 C -1.32827293339370 2.97216403693883 6.37264766237013 C -1.25710074292774 3.41036908056496 4.90169672141193 N -2.61322821088243 3.70116890328640 4.47041897467198 H -2.26115143805002 -1.25843807366996 5.29773136688650 H -3.32236072182889 -0.80206511698582 6.63646892503950 H -0.97933762582824 0.71741495481684 5.40308292265789 H -1.17952549785326 0.25671961027795 7.11254835094555 H -0.59374431871380 4.27730757243134 4.80119796906578 H -0.84841489081544 2.59650351371692 4.28672870725975 H -1.65424739748952 3.82264532136341 6.97722540120292 H -0.35924784993659 2.62638099368940 6.74665211777844 H -4.88176449738508 2.75196994101442 8.50347308430646 H -3.85517761713305 3.94237358613578 7.68850781360112 H -3.44529322357982 0.92538458260431 7.93822341443480 H -2.35141850351786 2.18485699286719 8.56002602496678 C -4.54583640869920 -0.69482947786568 4.20453921978085 C -3.86899829727696 -1.42195806901362 3.02484204369564 C -3.35458643343885 -0.44356697712977 1.97850704396843 O -4.49002410411773 0.10496014929891 1.29106665072811 C -4.23143195485950 0.86693536027046 0.17515875678988 C -4.87309014792209 0.53903636013569 -0.99996600276524 C -4.65227984212238 1.32040978527294 -2.13976272815970 N -3.84999329956234 2.35074593086122 -2.17012303464612 C -3.21219467573803 2.69784382344299 -1.03702752366375 C -2.33523363460832 3.80220245630740 -1.05995759464223 C -1.68600827925308 4.15441871574412 0.09642898173480 C -1.93645199759643 3.41950125248172 1.26056100347307 N -2.75139625903118 2.38943618762792 1.33201831353749 C -3.37638024500210 2.00076582571274 0.19551632715264 C -2.91717135417350 5.10950821687859 4.63630365929437 C -4.28544537456063 5.51688356750522 4.08611168663993 C -4.27795328128217 5.76566733396121 2.56833458040261 O -5.23230472026805 4.96908622552377 1.87229135506524 C -6.54280525757931 5.30508115676589 1.89639827884250 C -7.10892526366550 6.34597941469596 2.59812220999615 C -8.48844366532888 6.56789198057224 2.47900489883336 N -9.29332726958418 5.87482081298408 1.72095533417293 C -8.76840989522340 4.85781782745750 1.00912923971254 C -9.58789563874702 4.11317143006427 0.13464367816673 C -9.02996170685207 3.08116380127604 -0.57364024078056 C -7.67370389444484 2.78011460702949 -0.37712841623425 N -6.88019613869021 3.44904433821105 0.41990848975099 C -7.39837395187255 4.49736556093698 1.08922339079942 C -6.33014505047664 2.65114453028626 6.48227671682001 C -6.91421576961921 4.08194008569723 6.50662848002040 C -8.25988059350948 4.16071009038224 5.78934884110896 O -8.11398642050636 3.55214648923422 4.50187618391777 C -9.24099568455737 3.19912434905889 3.84286911922914 C -10.48158296482754 3.77261809104517 4.02792840303205 C -11.56323692246022 3.31684279735485 3.26371836261631 N -11.49928265522342 2.34458260645656 2.39462106446796 C -10.31087589162663 1.73856654864065 2.21292280011710 C -10.21474268459640 0.65096911825395 1.31974992483345 C -9.00072222171812 0.03342526574010 1.15377073118260 C -7.89778651235475 0.50878841996483 1.87067904238939 N -7.94843019499355 1.51402338661510 2.71686914910738 C -9.13295887957070 2.13430205558271 2.90120338984566 H -4.88571034036052 -1.45333263934262 4.92515907224879 H -5.43487314938423 -0.17134208344079 3.83395413605535 H -3.02633562028766 -2.01409282536388 3.38063697071362 H -4.59127431274392 -2.09574366167320 2.56374878029652 H -2.71532934323557 -0.95660283406448 1.25174124600026 H -2.78160820277163 0.36817048973623 2.45651084590777 H -5.52664817331469 -0.31820148906094 -1.03237154357052 H -5.14404214824781 1.07738650925638 -3.07235695865505 H -2.19723416288879 4.33106086026710 -1.98948368533599 H -0.99506221248008 4.98209683517463 0.11947106333509 H -1.44539379518670 3.68058595633188 2.18762143116583 H -2.14708247382511 5.71979022696170 4.14133357287747 H -2.89193569692247 5.37198227674619 5.70775540604508 H -4.60871354937051 6.41889553645336 4.60623382540625 H -4.99908337914292 4.71215611941917 4.30350870354803 H -3.32716741384663 5.44623299709885 2.13486921801679 H -4.43515607779095 6.82150100647096 2.32890983910206 H -6.52540340115829 6.99755802074681 3.22575600891169 H -8.95178120230559 7.37365059595478 3.03311871959751 H -10.62963110441479 4.37865585296852 0.04579860941191 H -9.61521735537406 2.49619800235159 -1.26453876195312 H -7.21126472003607 1.95212320712889 -0.89847904314415 H -6.66714460247370 2.09781160552373 7.36987586664942 H -6.71875315625800 2.13635980789741 5.59415452398377 H -6.20942315265202 4.74530598116348 6.00483340198860 H -7.04959706123420 4.43394094710701 7.52845664728509 H -8.56706496398269 5.20616396751011 5.67768560939475 H -9.02887950005035 3.61963774426989 6.35209946027578 H -10.63413950501973 4.57318913861484 4.73146629815920 H -12.53521246251967 3.77610141023534 3.38177970405897 H -11.10256607634002 0.33509795251597 0.79556609580623 H -8.88623237467057 -0.80471000734355 0.48544461657068 H -6.92513603525136 0.04951139417442 1.75112830783818 N -5.26421272476252 2.32078020501148 3.09057451424239 H -4.99297919771496 1.56946595456907 2.45142423214252 H -5.16575977922301 3.16319013673197 2.51801600558745 H -6.28665619155297 2.19330154266638 3.19971837386089 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9319 N1-C8=1.4531 N1-C24=1.4457 Mo2-N1=1.9319 Mo2-N3=1.9128 Mo2-N6=2.2065 Mo2-C10=2.8670 Mo2-N11=1.9948 Mo2-N99=2.2673 N3-Mo2=1.9128 N3-C4=1.4571 N3-C52=1.4426 C4-N3=1.4571 C4-C5=1.5297 C4-H20=1.0949 C4-H21=1.0991 C5-C4=1.5297 C5-N6=1.4750 C5-H22=1.0933 C5-H23=1.0951 N6-Mo2=2.2065 N6-C5=1.4750 N6-C7=1.4728 N6-C9=1.4749 C7-N6=1.4728 C7-C8=1.5239 C7-H14=1.0950 C7-H15=1.0963 C8-N1=1.4531 C8-C7=1.5239 C8-H12=1.0968 C8-H13=1.1030 C9-N6=1.4749 C9-C10=1.5365 C9-H18=1.0932 C9-H19=1.0947 C10-Mo2=2.8670 C10-C9=1.5365 C10-N11=1.4525 C10-H16=1.0962 C10-H17=1.0989 N11-Mo2=1.9948 N11-C10=1.4525 N11-C38=1.4503 H12-C8=1.0968 H13-C8=1.1030 H14-C7=1.0950 H15-C7=1.0963 H16-C10=1.0962 H17-C10=1.0989 H18-C9=1.0932 H19-C9=1.0947 H20-C4=1.0949 H21-C4=1.0991 H22-C5=1.0933 H23-C5=1.0951 C24-N1=1.4457 C24-C25=1.5422 C24-H66=1.1001 C24-H67=1.0962 C25-C24=1.5422 C25-C26=1.5221 C25-H68=1.0896 C25-H69=1.0901 C26-C25=1.5221 C26-O27=1.4362 C26-H70=1.0955 C26-H71=1.1026 O27-C26=1.4362 O27-C28=1.3758 C28-O27=1.3758 C28-C29=1.3785 C28-C37=1.4202 C29-C28=1.3785 C29-C30=1.3994 C29-H72=1.0784 C30-C29=1.3994 C30-N31=1.3062 C30-H73=1.0820 N31-C30=1.3062 N31-C32=1.3458 C32-N31=1.3458 C32-C33=1.4104 C32-C37=1.4255 C33-C32=1.4104 C33-C34=1.3721 C33-H74=1.0783 C34-C33=1.3721 C34-C35=1.3993 C34-H75=1.0784 C35-C34=1.3993 C35-N36=1.3154 C35-H76=1.0811 N36-C35=1.3154 N36-C37=1.3540 C37-C28=1.4202 C37-C32=1.4255 C37-N36=1.3540 C38-N11=1.4503 C38-C39=1.5300 C38-H77=1.1002 C38-H78=1.1034 C39-C38=1.5300 C39-C40=1.5380 C39-H79=1.0903 C39-H80=1.0973 C40-C39=1.5380 C40-O41=1.4247 C40-H81=1.0927 C40-H82=1.0940 O41-C40=1.4247 O41-C42=1.3531 C42-O41=1.3531 C42-C43=1.3771 C42-C51=1.4269 C43-C42=1.3771 C43-C44=1.4023 C43-H83=1.0766 C44-C43=1.4023 C44-N45=1.3049 C44-H84=1.0821 N45-C44=1.3049 N45-C46=1.3478 C46-N45=1.3478 C46-C47=1.4110 C46-C51=1.4189 C47-C46=1.4110 C47-C48=1.3704 C47-H85=1.0787 C48-C47=1.3704 C48-C49=1.4031 C48-H86=1.0780 C49-C48=1.4031 C49-N50=1.3086 C49-H87=1.0822 N50-C49=1.3086 N50-C51=1.3474 C51-C42=1.4269 C51-C46=1.4189 C51-N50=1.3474 C52-N3=1.4426 C52-C53=1.5456 C52-H88=1.0989 C52-H89=1.0976 C53-C52=1.5456 C53-C54=1.5269 C53-H90=1.0902 C53-H91=1.0892 C54-C53=1.5269 C54-O55=1.4315 C54-H92=1.0954 C54-H93=1.0958 O55-C54=1.4315 O55-C56=1.3524 C56-O55=1.3524 C56-C57=1.3792 C56-C65=1.4256 C57-C56=1.3792 C57-C58=1.4006 C57-H94=1.0766 C58-C57=1.4006 C58-N59=1.3056 C58-H95=1.0815 N59-C58=1.3056 N59-C60=1.3463 C60-N59=1.3463 C60-C61=1.4106 C60-C65=1.4205 C61-C60=1.4106 C61-C62=1.3721 C61-H96=1.0783 C62-C61=1.3721 C62-C63=1.3987 C62-H97=1.0781 C63-C62=1.3987 C63-N64=1.3150 C63-H98=1.0823 N64-C63=1.3150 N64-C65=1.3498 C65-C56=1.4256 C65-C60=1.4205 C65-N64=1.3498 H66-C24=1.1001 H67-C24=1.0962 H68-C25=1.0896 H69-C25=1.0901 H70-C26=1.0955 H71-C26=1.1026 H72-C29=1.0784 H73-C30=1.0820 H74-C33=1.0783 H75-C34=1.0784 H76-C35=1.0811 H77-C38=1.1002 H78-C38=1.1034 H79-C39=1.0903 H80-C39=1.0973 H81-C40=1.0927 H82-C40=1.0940 H83-C43=1.0766 H84-C44=1.0821 H85-C47=1.0787 H86-C48=1.0780 H87-C49=1.0822 H88-C52=1.0989 H89-C52=1.0976 H90-C53=1.0902 H91-C53=1.0892 H92-C54=1.0954 H93-C54=1.0958 H94-C57=1.0766 H95-C58=1.0815 H96-C61=1.0783 H97-C62=1.0781 H98-C63=1.0823 N99-Mo2=2.2673 N99-H100=1.0230 N99-H101=1.0233 N99-H102=1.0361 H100-N99=1.0230 H101-N99=1.0233 H102-N99=1.0361 C H Rav=1.0904 sigma=0.0084 Rmin=1.0766 Rmax=1.1034 45 C C Rav=1.4406 sigma=0.0625 Rmin=1.3704 Rmax=1.5456 30 N H Rav=1.0275 sigma=0.0061 Rmin=1.0230 Rmax=1.0361 3 N C Rav=1.3843 sigma=0.0662 Rmin=1.3049 Rmax=1.4750 21 O C Rav=1.3956 sigma=0.0362 Rmin=1.3524 Rmax=1.4362 6 Mo C Rav=2.8670 sigma=0.0000 Rmin=2.8670 Rmax=2.8670 1 Mo N Rav=2.0626 sigma=0.1461 Rmin=1.9128 Rmax=2.2673 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.79 C24-N1-Mo2=127.01 C24-N1-C8=111.32 N3-Mo2-N1=106.40 N6-Mo2-N1= 79.27 N6-Mo2-N3= 79.71 C10-Mo2-N1=110.40 C10-Mo2-N3=112.15 C10-Mo2-N6= 55.02 N11-Mo2-N1=134.92 N11-Mo2-N3=108.05 N11-Mo2-N6= 79.23 N11-Mo2-C10= 28.11 N99-Mo2-N1= 96.81 N99-Mo2-N3=105.62 N99-Mo2-N6=174.20 N99-Mo2-C10=123.44 N99-Mo2-N11=100.94 C4-N3-Mo2=118.92 C52-N3-Mo2=126.66 C52-N3-C4=114.21 C5-C4-N3=107.24 H20-C4-N3=111.18 H20-C4-C5=109.41 H21-C4-N3=110.50 H21-C4-C5=110.92 H21-C4-H20=107.62 N6-C5-C4=108.14 H22-C5-C4=108.13 H22-C5-N6=108.50 H23-C5-C4=111.97 H23-C5-N6=111.13 H23-C5-H22=108.88 C5-N6-Mo2=108.38 C7-N6-Mo2=106.96 C7-N6-C5=110.73 C9-N6-Mo2=110.03 C9-N6-C5=111.19 C9-N6-C7=109.46 C8-C7-N6=109.31 H14-C7-N6=108.11 H14-C7-C8=108.40 H15-C7-N6=110.89 H15-C7-C8=111.24 H15-C7-H14=108.80 C7-C8-N1=108.52 H12-C8-N1=111.77 H12-C8-C7=108.84 H13-C8-N1=109.43 H13-C8-C7=111.30 H13-C8-H12=106.99 C10-C9-N6=106.66 H18-C9-N6=109.17 H18-C9-C10=108.75 H19-C9-N6=111.39 H19-C9-C10=112.10 H19-C9-H18=108.71 C9-C10-Mo2= 81.46 N11-C10-Mo2= 40.32 N11-C10-C9=107.34 H16-C10-Mo2=152.14 H16-C10-C9=109.96 H16-C10-N11=112.30 H17-C10-Mo2= 90.54 H17-C10-C9=109.98 H17-C10-N11=109.23 H17-C10-H16=108.02 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=283.62 N3-Mo2-N1-C24= 91.97 N6-Mo2-N1-C8=359.41 N6-Mo2-N1-C24=167.76 C10-Mo2-N1-C8= 45.55 C10-Mo2-N1-C24=213.90 N11-Mo2-N1-C8= 62.18 N11-Mo2-N1-C24=230.53 N99-Mo2-N1-C8=175.08 N99-Mo2-N1-C24=343.43 C4-N3-Mo2-N1= 89.96 C4-N3-Mo2-N6= 14.48 C4-N3-Mo2-C10=329.15 C4-N3-Mo2-N11=299.49 C4-N3-Mo2-N99=192.13 C52-N3-Mo2-N1=275.53 C52-N3-Mo2-N6=200.05 C52-N3-Mo2-C10=154.72 C52-N3-Mo2-N11=125.06 C52-N3-Mo2-N99= 17.69 C5-C4-N3-Mo2=322.51 C5-C4-N3-C52=137.62 H20-C4-N3-Mo2=202.95 H20-C4-N3-C52= 18.06 H21-C4-N3-Mo2= 83.52 H21-C4-N3-C52=258.63 N6-C5-C4-N3= 45.33 N6-C5-C4-H20=166.02 N6-C5-C4-H21=284.58 H22-C5-C4-N3=288.03 H22-C5-C4-H20= 48.72 H22-C5-C4-H21=167.28 H23-C5-C4-N3=168.09 H23-C5-C4-H20=288.78 H23-C5-C4-H21= 47.34 C5-N6-Mo2-N1=263.42 C5-N6-Mo2-N3= 12.48 C5-N6-Mo2-C10=138.98 C5-N6-Mo2-N11=123.28 C5-N6-Mo2-N99=215.54 C7-N6-Mo2-N1= 22.84 C7-N6-Mo2-N3=131.90 C7-N6-Mo2-C10=258.40 C7-N6-Mo2-N11=242.71 C7-N6-Mo2-N99=334.97 C9-N6-Mo2-N1=141.66 C9-N6-Mo2-N3=250.71 C9-N6-Mo2-C10= 17.21 C9-N6-Mo2-N11= 1.52 C9-N6-Mo2-N99= 93.78 Mo2-N6-C5-C4=325.65 Mo2-N6-C5-H22= 82.70 Mo2-N6-C5-H23=202.37 C7-N6-C5-C4=208.62 C7-N6-C5-H22=325.68 C7-N6-C5-H23= 85.35 C9-N6-C5-C4= 86.70 C9-N6-C5-H22=203.76 C9-N6-C5-H23=323.43 C8-C7-N6-Mo2=320.30 C8-C7-N6-C5= 78.20 C8-C7-N6-C9=201.13 H14-C7-N6-Mo2= 78.11 H14-C7-N6-C5=196.00 H14-C7-N6-C9=318.93 H15-C7-N6-Mo2=197.30 H15-C7-N6-C5=315.19 H15-C7-N6-C9= 78.12 C7-C8-N1-Mo2=338.79 C7-C8-N1-C24=168.76 H12-C8-N1-Mo2=218.75 H12-C8-N1-C24= 48.72 H13-C8-N1-Mo2=100.42 H13-C8-N1-C24=290.38 N1-C8-C7-N6= 40.08 N1-C8-C7-H14=282.46 N1-C8-C7-H15=162.88 H12-C8-C7-N6=161.93 H12-C8-C7-H14= 44.30 H12-C8-C7-H15=284.73 H13-C8-C7-N6=279.60 H13-C8-C7-H14=161.98 H13-C8-C7-H15= 42.40 C10-C9-N6-Mo2=331.82 C10-C9-N6-C5=211.74 C10-C9-N6-C7= 89.08 H18-C9-N6-Mo2= 89.15 H18-C9-N6-C5=329.07 H18-C9-N6-C7=206.42 H19-C9-N6-Mo2=209.21 H19-C9-N6-C5= 89.13 H19-C9-N6-C7=326.47 Mo2-C10-C9-N6= 20.20 Mo2-C10-C9-H18=262.59 Mo2-C10-C9-H19=142.37 N11-C10-C9-N6= 51.49 N11-C10-C9-H18=293.87 N11-C10-C9-H19=173.65 H16-C10-C9-N6=173.92 H16-C10-C9-H18= 56.30 H16-C10-C9-H19=296.08 H17-C10-C9-N6=292.75 H17-C10-C9-H18=175.14 H17-C10-C9-H19= 54.92 CMA Distance (Angstroems) --------------------------- R(CMA): 4.8369 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 269 : : # shells 157 : : # electrons 282 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -156.3745786 -0.156375E+03 0.109E-04 0.08 0.0 T 2 -156.3745786 0.711503E-07 0.119E-03 0.08 8.3 T 3 -156.3745786 -0.716896E-07 0.522E-05 0.08 189.8 T 4 -156.3745786 -0.411262E-10 0.233E-05 0.08 424.2 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7768559 -21.1393 ... ... ... ... 136 2.0000 -0.4013825 -10.9222 137 2.0000 -0.4006842 -10.9032 138 2.0000 -0.3999805 -10.8840 139 2.0000 -0.3972249 -10.8090 140 2.0000 -0.3904962 -10.6259 141 1.0000 -0.3555662 -9.6754 142 0.7598 -0.3283832 -8.9358 (HOMO) 143 0.1156 -0.3253561 -8.8534 (LUMO) 144 0.0957 -0.3251550 -8.8479 145 0.0289 -0.3239518 -8.8152 146 -0.2856897 -7.7740 147 -0.2841827 -7.7330 ... ... ... 269 1.9729957 53.6879 ------------------------------------------------------------- HL-Gap 0.0030270 Eh 0.0824 eV Fermi-level -0.3501600 Eh -9.5283 eV transition dipole moment (au) for excitation: 141 142 X Y Z -0.1618 -0.1613 0.0629 total (au/Debye): 0.237 0.602 dE (eV) : 0.740 oscillator strength : 0.14392E-02 SCC (total) 0 d, 0 h, 0 min, 0.197 sec SCC setup ... 0 min, 0.003 sec ( 1.415%) Dispersion ... 0 min, 0.002 sec ( 1.013%) classical contributions ... 0 min, 0.000 sec ( 0.189%) integral evaluation ... 0 min, 0.012 sec ( 5.869%) iterations ... 0 min, 0.071 sec ( 36.218%) molecular gradient ... 0 min, 0.069 sec ( 34.817%) printout ... 0 min, 0.040 sec ( 20.450%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.273049494849 Eh :: :: total w/o Gsasa/hb -154.234306518011 Eh :: :: gradient norm 0.000306818489 Eh/a0 :: :: HOMO-LUMO gap 0.082369887539 eV :: ::.................................................:: :: SCC energy -156.374578641600 Eh :: :: -> isotropic ES 0.217756370202 Eh :: :: -> anisotropic ES -0.005959912303 Eh :: :: -> anisotropic XC 0.097905731445 Eh :: :: -> dispersion -0.160790488563 Eh :: :: -> Gsolv -0.097775335540 Eh :: :: -> Gelec -0.059032358702 Eh :: :: -> Gsasa -0.043266856709 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.089429257302 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999870 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 38.52 min estimated wall time 4.82 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -9.04 11.16 20.74 23.38 29.23 34.10 eigval : 39.92 42.19 47.11 54.50 63.49 64.46 eigval : 70.48 75.32 83.64 88.73 92.58 97.91 eigval : 105.87 110.53 116.29 121.03 138.56 142.93 eigval : 143.86 160.25 163.93 166.02 168.45 173.50 eigval : 185.75 190.12 196.91 202.12 221.59 227.13 eigval : 232.30 233.99 242.25 249.55 253.32 258.95 eigval : 268.65 271.79 280.51 289.00 293.81 309.41 eigval : 312.98 335.74 355.09 359.21 379.01 379.84 eigval : 387.95 389.75 392.61 393.53 395.46 400.65 eigval : 420.97 425.36 430.86 431.88 433.52 444.92 eigval : 448.14 462.15 462.93 472.06 489.32 492.49 eigval : 507.13 515.59 516.01 528.56 542.58 543.48 eigval : 549.41 559.32 563.75 569.07 575.30 583.27 eigval : 588.50 593.05 601.50 616.55 617.45 620.25 eigval : 630.40 635.31 648.39 720.52 728.26 743.31 eigval : 746.59 747.80 761.28 778.98 783.54 785.99 eigval : 786.95 790.34 799.61 806.30 810.01 810.44 eigval : 814.93 825.14 827.53 840.51 862.50 866.34 eigval : 874.88 879.53 882.01 890.56 897.60 899.83 eigval : 901.61 906.37 908.15 909.93 911.17 911.30 eigval : 916.23 918.94 924.43 924.98 938.21 948.86 eigval : 959.71 967.39 980.83 987.57 1001.41 1017.12 eigval : 1020.81 1027.98 1042.05 1047.66 1050.21 1053.35 eigval : 1060.97 1065.60 1068.16 1072.62 1076.37 1080.78 eigval : 1081.65 1085.03 1090.63 1092.44 1096.78 1102.83 eigval : 1104.39 1106.03 1110.86 1113.71 1117.59 1120.95 eigval : 1126.42 1133.07 1138.70 1140.52 1142.73 1151.96 eigval : 1171.95 1177.66 1180.98 1190.90 1202.04 1204.39 eigval : 1207.45 1208.80 1213.56 1215.79 1219.91 1220.87 eigval : 1222.02 1223.29 1228.15 1228.46 1229.59 1231.15 eigval : 1232.62 1236.04 1243.25 1251.21 1257.24 1259.23 eigval : 1288.11 1295.32 1296.58 1298.43 1300.36 1302.17 eigval : 1307.55 1310.86 1313.15 1314.40 1320.54 1323.34 eigval : 1325.65 1328.66 1331.29 1333.48 1333.93 1336.18 eigval : 1337.60 1343.40 1345.82 1348.18 1351.40 1353.10 eigval : 1358.98 1369.26 1373.13 1385.08 1427.00 1430.47 eigval : 1435.91 1438.67 1439.21 1444.62 1445.31 1448.75 eigval : 1449.29 1451.75 1455.97 1457.66 1461.60 1464.24 eigval : 1464.92 1470.86 1472.97 1475.27 1476.72 1479.88 eigval : 1484.45 1497.88 1501.82 1514.42 1524.13 1526.48 eigval : 1532.75 1543.31 1553.54 1567.03 1574.86 1583.16 eigval : 2810.86 2828.35 2832.84 2871.54 2872.27 2873.91 eigval : 2879.84 2880.52 2907.48 2912.16 2912.71 2915.99 eigval : 2923.07 2924.56 2928.15 2929.00 2930.88 2937.28 eigval : 2940.27 2941.44 2944.36 2948.40 2968.53 2971.53 eigval : 2976.09 2993.13 3002.17 3007.55 3007.64 3012.50 eigval : 3057.16 3059.07 3062.18 3062.31 3064.72 3068.92 eigval : 3078.89 3099.59 3100.63 3100.81 3104.89 3110.44 eigval : 3111.13 3111.92 3122.39 3123.91 3289.96 3333.83 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7768559 -21.1393 ... ... ... ... 130 2.0000 -0.4417009 -12.0193 131 2.0000 -0.4384247 -11.9301 132 2.0000 -0.4373384 -11.9006 133 2.0000 -0.4348339 -11.8324 134 2.0000 -0.4321607 -11.7597 135 2.0000 -0.4165865 -11.3359 136 2.0000 -0.4013826 -10.9222 137 2.0000 -0.4006842 -10.9032 138 2.0000 -0.3999806 -10.8840 139 2.0000 -0.3972248 -10.8090 140 2.0000 -0.3904963 -10.6259 141 1.0000 -0.3555665 -9.6755 142 0.7598 -0.3283834 -8.9358 (HOMO) 143 0.1156 -0.3253559 -8.8534 (LUMO) 144 0.0957 -0.3251551 -8.8479 145 0.0289 -0.3239518 -8.8152 146 -0.2856897 -7.7740 147 -0.2841828 -7.7330 148 -0.2825446 -7.6884 149 -0.2634583 -7.1691 150 -0.2565243 -6.9804 151 -0.2560620 -6.9678 152 -0.2558194 -6.9612 153 -0.2235321 -6.0826 ... ... ... 269 1.9729955 53.6879 ------------------------------------------------------------- HL-Gap 0.0030275 Eh 0.0824 eV Fermi-level -0.3501601 Eh -9.5283 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.262 26.789 7.687 2 42 Mo 4.963 0.370 372.393 39.690 3 7 N 2.677 -0.234 26.127 7.592 4 6 C 3.882 -0.010 20.709 6.470 5 6 C 3.825 -0.028 21.062 6.531 6 7 N 3.540 -0.093 23.044 7.130 7 6 C 3.844 -0.025 20.981 6.516 8 6 C 3.857 -0.002 20.583 6.452 9 6 C 3.813 -0.029 21.084 6.535 10 6 C 3.934 -0.002 20.555 6.443 11 7 N 2.672 -0.269 26.961 7.712 12 1 H 0.924 0.065 2.142 2.289 13 1 H 0.923 0.059 2.205 2.322 14 1 H 0.924 0.089 1.887 2.148 15 1 H 0.924 0.090 1.877 2.142 16 1 H 0.924 0.069 2.092 2.262 17 1 H 0.923 0.066 2.126 2.280 18 1 H 0.924 0.092 1.856 2.130 19 1 H 0.924 0.090 1.878 2.143 20 1 H 0.924 0.078 1.998 2.210 21 1 H 0.923 0.070 2.085 2.258 22 1 H 0.924 0.094 1.840 2.121 23 1 H 0.924 0.093 1.854 2.129 24 6 C 3.809 0.006 20.478 6.442 25 6 C 3.800 -0.082 22.058 6.687 26 6 C 3.689 0.073 19.534 6.326 27 8 O 1.701 -0.323 19.394 5.946 28 6 C 2.865 0.128 25.186 8.226 29 6 C 2.910 -0.075 29.864 8.961 30 6 C 2.903 0.058 26.691 8.471 31 7 N 1.840 -0.253 27.433 7.762 32 6 C 2.973 0.078 26.251 8.404 33 6 C 2.926 -0.027 28.677 8.782 34 6 C 2.910 -0.046 29.135 8.851 35 6 C 2.900 0.055 26.755 8.481 36 7 N 1.834 -0.257 27.547 7.778 37 6 C 2.963 0.059 26.666 8.470 38 6 C 3.789 0.003 20.533 6.454 39 6 C 3.799 -0.086 22.137 6.699 40 6 C 3.687 0.059 19.773 6.365 41 8 O 1.704 -0.281 18.659 5.832 42 6 C 2.864 0.140 24.937 8.185 43 6 C 2.909 -0.093 30.333 9.031 44 6 C 2.907 0.059 26.671 8.468 45 7 N 1.838 -0.265 27.726 7.803 46 6 C 2.975 0.076 26.302 8.412 47 6 C 2.926 -0.028 28.708 8.787 48 6 C 2.911 -0.046 29.144 8.852 49 6 C 2.906 0.063 26.586 8.455 50 7 N 1.837 -0.277 28.036 7.847 51 6 C 2.975 0.072 26.382 8.425 52 6 C 3.813 0.002 20.537 6.450 53 6 C 3.799 -0.086 22.134 6.699 54 6 C 3.693 0.067 19.629 6.339 55 8 O 1.703 -0.288 18.785 5.852 56 6 C 2.868 0.134 25.063 8.206 57 6 C 2.909 -0.087 30.177 9.008 58 6 C 2.906 0.063 26.597 8.456 59 7 N 1.839 -0.254 27.468 7.767 60 6 C 2.974 0.074 26.344 8.419 61 6 C 2.926 -0.029 28.715 8.788 62 6 C 2.910 -0.047 29.161 8.855 63 6 C 2.899 0.054 26.788 8.486 64 7 N 1.837 -0.282 28.153 7.863 65 6 C 2.966 0.064 26.561 8.453 66 1 H 0.923 0.055 2.255 2.348 67 1 H 0.924 0.052 2.298 2.370 68 1 H 0.925 0.074 2.039 2.233 69 1 H 0.925 0.070 2.088 2.260 70 1 H 0.924 0.047 2.358 2.401 71 1 H 0.923 0.069 2.101 2.267 72 1 H 0.926 0.061 2.189 2.314 73 1 H 0.925 0.056 2.244 2.343 74 1 H 0.926 0.070 2.087 2.259 75 1 H 0.926 0.068 2.110 2.272 76 1 H 0.926 0.060 2.201 2.320 77 1 H 0.923 0.055 2.258 2.350 78 1 H 0.923 0.063 2.165 2.301 79 1 H 0.924 0.078 2.004 2.214 80 1 H 0.924 0.080 1.983 2.202 81 1 H 0.924 0.076 2.016 2.221 82 1 H 0.924 0.067 2.123 2.279 83 1 H 0.926 0.072 2.060 2.245 84 1 H 0.925 0.063 2.159 2.298 85 1 H 0.926 0.070 2.087 2.259 86 1 H 0.926 0.064 2.151 2.293 87 1 H 0.925 0.035 2.522 2.483 88 1 H 0.923 0.062 2.181 2.310 89 1 H 0.924 0.068 2.111 2.272 90 1 H 0.924 0.074 2.043 2.235 91 1 H 0.925 0.084 1.939 2.178 92 1 H 0.924 0.059 2.207 2.323 93 1 H 0.924 0.057 2.234 2.337 94 1 H 0.926 0.067 2.122 2.278 95 1 H 0.925 0.064 2.150 2.293 96 1 H 0.926 0.076 2.019 2.222 97 1 H 0.926 0.065 2.139 2.287 98 1 H 0.925 0.044 2.396 2.420 99 7 N 3.359 -0.406 30.517 8.205 100 1 H 0.860 0.245 0.903 1.488 101 1 H 0.859 0.242 0.916 1.499 102 1 H 0.858 0.242 0.914 1.498 Mol. C6AA /au·bohr⁶ : 123165.041506 Mol. C8AA /au·bohr⁸ : 3272791.690153 Mol. α(0) /au : 552.415755 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 3.287 -- 2 Mo 1.075 24 C 1.006 8 C 0.995 2 42 Mo 5.488 -- 3 N 1.171 1 N 1.075 11 N 0.985 99 N 0.542 6 N 0.495 3 7 N 3.369 -- 2 Mo 1.171 52 C 1.006 4 C 0.986 4 6 C 3.974 -- 5 C 0.986 3 N 0.986 20 H 0.959 21 H 0.943 5 6 C 3.956 -- 4 C 0.986 23 H 0.961 6 N 0.959 22 H 0.948 6 7 N 3.523 -- 7 C 0.963 9 C 0.962 5 C 0.959 2 Mo 0.495 7 6 C 3.962 -- 8 C 0.991 6 N 0.963 15 H 0.961 14 H 0.944 8 6 C 3.979 -- 1 N 0.995 7 C 0.991 12 H 0.955 13 H 0.943 9 6 C 3.947 -- 10 C 0.971 6 N 0.962 19 H 0.960 18 H 0.950 10 6 C 3.983 -- 11 N 1.006 9 C 0.971 16 H 0.959 17 H 0.932 11 7 N 3.168 -- 10 C 1.006 38 C 1.004 2 Mo 0.985 12 1 H 0.993 -- 8 C 0.955 13 1 H 0.994 -- 8 C 0.943 14 1 H 0.992 -- 7 C 0.944 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.993 -- 10 C 0.959 17 1 H 0.993 -- 10 C 0.932 18 1 H 0.991 -- 9 C 0.950 19 1 H 0.990 -- 9 C 0.960 20 1 H 0.993 -- 4 C 0.959 21 1 H 0.994 -- 4 C 0.943 22 1 H 0.990 -- 5 C 0.948 23 1 H 0.991 -- 5 C 0.961 24 6 C 3.977 -- 1 N 1.006 25 C 0.982 66 H 0.957 67 H 0.933 25 6 C 3.979 -- 26 C 1.007 24 C 0.982 69 H 0.970 68 H 0.964 26 6 C 3.924 -- 25 C 1.007 70 H 0.972 71 H 0.929 27 O 0.926 27 8 O 2.161 -- 28 C 1.023 26 C 0.926 28 6 C 3.900 -- 29 C 1.463 37 C 1.229 27 O 1.023 29 6 C 3.969 -- 28 C 1.463 30 C 1.332 72 H 0.966 30 6 C 3.957 -- 31 N 1.520 29 C 1.332 73 H 0.961 31 7 N 3.024 -- 30 C 1.520 32 C 1.284 32 6 C 3.979 -- 31 N 1.284 33 C 1.275 37 C 1.227 33 6 C 3.933 -- 34 C 1.521 32 C 1.275 74 H 0.965 34 6 C 3.973 -- 33 C 1.521 35 C 1.338 75 H 0.966 35 6 C 3.949 -- 36 N 1.489 34 C 1.338 76 H 0.949 36 7 N 3.064 -- 35 C 1.489 37 C 1.284 37 6 C 3.981 -- 36 N 1.284 28 C 1.229 32 C 1.227 38 6 C 3.979 -- 11 N 1.004 39 C 0.996 77 H 0.956 78 H 0.937 39 6 C 3.983 -- 38 C 0.996 40 C 0.992 79 H 0.972 80 H 0.917 40 6 C 3.916 -- 39 C 0.992 82 H 0.968 81 H 0.958 41 O 0.941 41 8 O 2.275 -- 42 C 1.083 40 C 0.941 42 6 C 3.923 -- 43 C 1.453 51 C 1.195 41 O 1.083 43 6 C 3.977 -- 42 C 1.453 44 C 1.328 83 H 0.960 44 6 C 3.967 -- 45 N 1.530 43 C 1.328 84 H 0.961 45 7 N 3.040 -- 44 C 1.530 46 C 1.275 46 6 C 3.983 -- 45 N 1.275 47 C 1.272 51 C 1.243 47 6 C 3.965 -- 48 C 1.541 46 C 1.272 85 H 0.964 50 N 0.102 48 6 C 3.983 -- 47 C 1.541 49 C 1.324 86 H 0.967 49 6 C 3.967 -- 50 N 1.521 48 C 1.324 87 H 0.960 50 7 N 3.032 -- 49 C 1.521 51 C 1.294 47 C 0.102 51 6 C 3.980 -- 50 N 1.294 46 C 1.243 42 C 1.195 52 6 C 3.974 -- 3 N 1.006 53 C 0.979 88 H 0.956 89 H 0.922 53 6 C 3.984 -- 54 C 1.004 52 C 0.979 91 H 0.971 90 H 0.955 54 6 C 3.921 -- 53 C 1.004 93 H 0.969 92 H 0.966 55 O 0.935 55 8 O 2.234 -- 56 C 1.086 54 C 0.935 56 6 C 3.918 -- 57 C 1.449 65 C 1.202 55 O 1.086 57 6 C 3.976 -- 56 C 1.449 58 C 1.332 94 H 0.963 58 6 C 3.962 -- 59 N 1.524 57 C 1.332 95 H 0.960 59 7 N 3.036 -- 58 C 1.524 60 C 1.279 60 6 C 3.982 -- 59 N 1.279 61 C 1.275 65 C 1.237 61 6 C 3.945 -- 62 C 1.525 60 C 1.275 96 H 0.964 62 6 C 3.978 -- 61 C 1.525 63 C 1.341 97 H 0.967 63 6 C 3.956 -- 64 N 1.492 62 C 1.341 98 H 0.958 64 7 N 3.070 -- 63 C 1.492 65 C 1.288 65 6 C 3.978 -- 64 N 1.288 60 C 1.237 56 C 1.202 66 1 H 0.995 -- 24 C 0.957 67 1 H 0.996 -- 24 C 0.933 68 1 H 0.993 -- 25 C 0.964 69 1 H 0.994 -- 25 C 0.970 70 1 H 0.997 -- 26 C 0.972 71 1 H 0.995 -- 26 C 0.929 72 1 H 0.996 -- 29 C 0.966 73 1 H 0.996 -- 30 C 0.961 74 1 H 0.994 -- 33 C 0.965 75 1 H 0.995 -- 34 C 0.966 76 1 H 0.996 -- 35 C 0.949 77 1 H 0.990 -- 38 C 0.956 78 1 H 0.985 -- 38 C 0.937 79 1 H 0.993 -- 39 C 0.972 80 1 H 0.993 -- 39 C 0.917 81 1 H 0.993 -- 40 C 0.958 82 1 H 0.994 -- 40 C 0.968 83 1 H 0.994 -- 43 C 0.960 84 1 H 0.995 -- 44 C 0.961 85 1 H 0.995 -- 47 C 0.964 86 1 H 0.995 -- 48 C 0.967 87 1 H 0.998 -- 49 C 0.960 88 1 H 0.995 -- 52 C 0.956 89 1 H 0.995 -- 52 C 0.922 90 1 H 0.994 -- 53 C 0.955 91 1 H 0.992 -- 53 C 0.971 92 1 H 0.995 -- 54 C 0.966 93 1 H 0.995 -- 54 C 0.969 94 1 H 0.995 -- 57 C 0.963 95 1 H 0.995 -- 58 C 0.960 96 1 H 0.994 -- 61 C 0.964 97 1 H 0.995 -- 62 C 0.967 98 1 H 0.997 -- 63 C 0.958 99 7 N 3.349 -- 101 H 0.884 100 H 0.878 102 H 0.861 2 Mo 0.542 100 1 H 0.938 -- 99 N 0.878 101 1 H 0.939 -- 99 N 0.884 102 1 H 0.938 -- 99 N 0.861 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.551 4.812 12.382 full: -5.796 4.779 11.818 35.593 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -57.327 -41.542 -45.954 -115.435 99.710 103.281 q+dip: -52.744 -40.520 -39.027 -111.888 101.622 91.771 full: -54.034 -41.952 -38.543 -113.659 97.396 92.577 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 814.8315947 center of mass at/Å : -5.5074772 2.6636472 3.0115280 moments of inertia/u·Å² : 0.6960376E+04 0.9759704E+04 0.1163018E+05 rotational constants/cm⁻¹ : 0.2421943E-02 0.1727269E-02 0.1449473E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9318717 2 42 Mo 3 7 N 1.9127502 3 7 N 4 6 C 1.4571237 4 6 C 5 6 C 1.5296570 5 6 C 6 7 N 1.4749991 6 7 N 7 6 C 1.4727511 1 7 N 8 6 C 1.4531446 7 6 C 8 6 C 1.5238585 6 7 N 9 6 C 1.4748768 9 6 C 10 6 C 1.5364850 2 42 Mo 11 7 N 1.9947948 (max) 10 6 C 11 7 N 1.4524624 8 6 C 12 1 H 1.0968264 8 6 C 13 1 H 1.1029765 7 6 C 14 1 H 1.0950358 7 6 C 15 1 H 1.0962662 10 6 C 16 1 H 1.0962319 10 6 C 17 1 H 1.0989027 9 6 C 18 1 H 1.0932027 9 6 C 19 1 H 1.0947397 4 6 C 20 1 H 1.0949131 4 6 C 21 1 H 1.0990579 5 6 C 22 1 H 1.0933478 5 6 C 23 1 H 1.0951324 1 7 N 24 6 C 1.4456785 24 6 C 25 6 C 1.5422424 25 6 C 26 6 C 1.5220664 26 6 C 27 8 O 1.4362017 27 8 O 28 6 C 1.3757641 28 6 C 29 6 C 1.3784635 29 6 C 30 6 C 1.3994422 30 6 C 31 7 N 1.3062076 31 7 N 32 6 C 1.3457971 32 6 C 33 6 C 1.4103882 33 6 C 34 6 C 1.3721444 34 6 C 35 6 C 1.3992961 35 6 C 36 7 N 1.3153990 28 6 C 37 6 C 1.4202464 32 6 C 37 6 C 1.4254962 36 7 N 37 6 C 1.3539966 11 7 N 38 6 C 1.4502824 38 6 C 39 6 C 1.5299804 39 6 C 40 6 C 1.5380498 40 6 C 41 8 O 1.4247121 41 8 O 42 6 C 1.3531023 42 6 C 43 6 C 1.3770904 43 6 C 44 6 C 1.4023215 44 6 C 45 7 N 1.3049233 45 7 N 46 6 C 1.3477871 46 6 C 47 6 C 1.4109502 47 6 C 48 6 C 1.3704001 48 6 C 49 6 C 1.4030977 49 6 C 50 7 N 1.3085831 42 6 C 51 6 C 1.4268616 46 6 C 51 6 C 1.4189220 50 7 N 51 6 C 1.3473932 3 7 N 52 6 C 1.4426393 53 6 C 54 6 C 1.5269280 54 6 C 55 8 O 1.4315100 55 8 O 56 6 C 1.3524294 56 6 C 57 6 C 1.3792024 57 6 C 58 6 C 1.4006155 58 6 C 59 7 N 1.3056456 59 7 N 60 6 C 1.3463212 60 6 C 61 6 C 1.4106268 61 6 C 62 6 C 1.3721354 62 6 C 63 6 C 1.3987120 63 6 C 64 7 N 1.3149525 56 6 C 65 6 C 1.4255712 60 6 C 65 6 C 1.4205019 64 7 N 65 6 C 1.3497530 24 6 C 66 1 H 1.1000611 24 6 C 67 1 H 1.0962476 25 6 C 68 1 H 1.0896303 25 6 C 69 1 H 1.0900811 26 6 C 70 1 H 1.0954653 26 6 C 71 1 H 1.1025922 29 6 C 72 1 H 1.0784457 30 6 C 73 1 H 1.0819532 33 6 C 74 1 H 1.0783107 34 6 C 75 1 H 1.0784195 35 6 C 76 1 H 1.0810849 38 6 C 77 1 H 1.1002166 38 6 C 78 1 H 1.1034213 39 6 C 79 1 H 1.0902546 39 6 C 80 1 H 1.0973273 40 6 C 81 1 H 1.0926685 40 6 C 82 1 H 1.0939936 43 6 C 83 1 H 1.0765579 44 6 C 84 1 H 1.0821141 47 6 C 85 1 H 1.0786976 48 6 C 86 1 H 1.0779843 49 6 C 87 1 H 1.0822322 52 6 C 88 1 H 1.0988988 52 6 C 89 1 H 1.0976251 53 6 C 90 1 H 1.0902227 53 6 C 91 1 H 1.0892042 54 6 C 92 1 H 1.0953561 54 6 C 93 1 H 1.0958134 57 6 C 94 1 H 1.0766398 58 6 C 95 1 H 1.0814775 61 6 C 96 1 H 1.0783199 62 6 C 97 1 H 1.0780717 63 6 C 98 1 H 1.0822555 99 7 N 100 1 H 1.0230122 (min) 99 7 N 101 1 H 1.0233137 99 7 N 102 1 H 1.0361245 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0904062 1.1034213 1.0765579 6 C 6 C 29 1.4369570 1.5422424 1.3704001 1 H 7 N 3 1.0274835 1.0361245 1.0230122 6 C 7 N 21 1.3843199 1.4749991 1.3049233 6 C 8 O 6 1.3956199 1.4362017 1.3524294 7 N 42 Mo 3 1.9464722 1.9947948 1.9127502 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -9.04 11.16 20.74 23.38 29.23 34.10 eigval : 39.92 42.19 47.11 54.50 63.49 64.46 eigval : 70.48 75.32 83.64 88.73 92.58 97.91 eigval : 105.87 110.53 116.29 121.03 138.56 142.93 eigval : 143.86 160.25 163.93 166.02 168.45 173.50 eigval : 185.75 190.12 196.91 202.12 221.59 227.13 eigval : 232.30 233.99 242.25 249.55 253.32 258.95 eigval : 268.65 271.79 280.51 289.00 293.81 309.41 eigval : 312.98 335.74 355.09 359.21 379.01 379.84 eigval : 387.95 389.75 392.61 393.53 395.46 400.65 eigval : 420.97 425.36 430.86 431.88 433.52 444.92 eigval : 448.14 462.15 462.93 472.06 489.32 492.49 eigval : 507.13 515.59 516.01 528.56 542.58 543.48 eigval : 549.41 559.32 563.75 569.07 575.30 583.27 eigval : 588.50 593.05 601.50 616.55 617.45 620.25 eigval : 630.40 635.31 648.39 720.52 728.26 743.31 eigval : 746.59 747.80 761.28 778.98 783.54 785.99 eigval : 786.95 790.34 799.61 806.30 810.01 810.44 eigval : 814.93 825.14 827.53 840.51 862.50 866.34 eigval : 874.88 879.53 882.01 890.56 897.60 899.83 eigval : 901.61 906.37 908.15 909.93 911.17 911.30 eigval : 916.23 918.94 924.43 924.98 938.21 948.86 eigval : 959.71 967.39 980.83 987.57 1001.41 1017.12 eigval : 1020.81 1027.98 1042.05 1047.66 1050.21 1053.35 eigval : 1060.97 1065.60 1068.16 1072.62 1076.37 1080.78 eigval : 1081.65 1085.03 1090.63 1092.44 1096.78 1102.83 eigval : 1104.39 1106.03 1110.86 1113.71 1117.59 1120.95 eigval : 1126.42 1133.07 1138.70 1140.52 1142.73 1151.96 eigval : 1171.95 1177.66 1180.98 1190.90 1202.04 1204.39 eigval : 1207.45 1208.80 1213.56 1215.79 1219.91 1220.87 eigval : 1222.02 1223.29 1228.15 1228.46 1229.59 1231.15 eigval : 1232.62 1236.04 1243.25 1251.21 1257.24 1259.23 eigval : 1288.11 1295.32 1296.58 1298.43 1300.36 1302.17 eigval : 1307.55 1310.86 1313.15 1314.40 1320.54 1323.34 eigval : 1325.65 1328.66 1331.29 1333.48 1333.93 1336.18 eigval : 1337.60 1343.40 1345.82 1348.18 1351.40 1353.10 eigval : 1358.98 1369.26 1373.13 1385.08 1427.00 1430.47 eigval : 1435.91 1438.67 1439.21 1444.62 1445.31 1448.75 eigval : 1449.29 1451.75 1455.97 1457.66 1461.60 1464.24 eigval : 1464.92 1470.86 1472.97 1475.27 1476.72 1479.88 eigval : 1484.45 1497.88 1501.82 1514.42 1524.13 1526.48 eigval : 1532.75 1543.31 1553.54 1567.03 1574.86 1583.16 eigval : 2810.86 2828.35 2832.84 2871.54 2872.27 2873.91 eigval : 2879.84 2880.52 2907.48 2912.16 2912.71 2915.99 eigval : 2923.07 2924.56 2928.15 2929.00 2930.88 2937.28 eigval : 2940.27 2941.44 2944.36 2948.40 2968.53 2971.53 eigval : 2976.09 2993.13 3002.17 3007.55 3007.64 3012.50 eigval : 3057.16 3059.07 3062.18 3062.31 3064.72 3068.92 eigval : 3078.89 3099.59 3100.63 3100.81 3104.89 3110.44 eigval : 3111.13 3111.92 3122.39 3123.91 3289.96 3333.83 reduced masses (amu) 1: 15.76 2: 17.26 3: 19.86 4: 16.96 5: 22.40 6: 17.87 7: 10.84 8: 12.18 9: 13.66 10: 15.06 11: 12.80 12: 13.18 13: 14.69 14: 11.60 15: 21.66 16: 12.78 17: 14.63 18: 17.46 19: 13.56 20: 15.35 21: 11.74 22: 12.37 23: 16.29 24: 14.20 25: 17.00 26: 17.00 27: 14.47 28: 14.01 29: 15.21 30: 13.63 31: 17.89 32: 10.90 33: 14.56 34: 11.33 35: 10.61 36: 11.96 37: 10.91 38: 10.04 39: 20.65 40: 10.26 41: 11.12 42: 14.91 43: 13.83 44: 13.45 45: 11.83 46: 14.70 47: 12.54 48: 12.05 49: 12.29 50: 16.23 51: 16.69 52: 13.62 53: 18.21 54: 21.51 55: 14.06 56: 16.18 57: 11.53 58: 11.07 59: 14.25 60: 12.07 61: 9.97 62: 11.27 63: 9.91 64: 10.37 65: 11.43 66: 11.30 67: 14.37 68: 10.98 69: 9.53 70: 9.60 71: 9.82 72: 12.00 73: 12.36 74: 12.06 75: 11.79 76: 11.44 77: 11.68 78: 12.05 79: 12.20 80: 11.63 81: 11.60 82: 12.20 83: 11.21 84: 11.16 85: 12.00 86: 12.91 87: 11.34 88: 11.33 89: 10.06 90: 11.40 91: 10.98 92: 11.74 93: 9.33 94: 10.73 95: 10.51 96: 10.57 97: 9.08 98: 5.56 99: 2.97 100: 11.28 101: 11.43 102: 11.82 103: 12.04 104: 12.01 105: 10.58 106: 6.40 107: 5.25 108: 4.89 109: 4.23 110: 4.18 111: 6.09 112: 8.78 113: 11.01 114: 11.12 115: 8.55 116: 3.56 117: 3.71 118: 3.60 119: 5.98 120: 10.06 121: 8.23 122: 11.43 123: 11.70 124: 7.74 125: 4.17 126: 8.54 127: 4.38 128: 4.06 129: 4.36 130: 4.16 131: 3.92 132: 6.13 133: 4.19 134: 3.65 135: 3.67 136: 8.68 137: 9.14 138: 8.66 139: 8.44 140: 8.61 141: 10.60 142: 7.84 143: 6.95 144: 7.55 145: 7.91 146: 8.00 147: 8.84 148: 8.37 149: 10.06 150: 8.94 151: 8.56 152: 9.32 153: 9.32 154: 8.52 155: 9.23 156: 8.34 157: 7.46 158: 6.28 159: 7.83 160: 8.23 161: 9.21 162: 7.07 163: 7.31 164: 9.78 165: 8.56 166: 7.12 167: 6.05 168: 6.88 169: 8.14 170: 3.68 171: 7.50 172: 3.68 173: 3.99 174: 9.24 175: 2.98 176: 4.27 177: 3.92 178: 4.18 179: 4.82 180: 5.29 181: 3.93 182: 5.61 183: 5.55 184: 4.53 185: 4.89 186: 4.99 187: 4.51 188: 5.18 189: 8.48 190: 6.01 191: 9.13 192: 5.13 193: 3.55 194: 6.23 195: 6.42 196: 3.63 197: 2.77 198: 2.66 199: 4.65 200: 10.41 201: 4.25 202: 9.86 203: 9.43 204: 4.22 205: 4.44 206: 5.35 207: 4.58 208: 4.33 209: 7.71 210: 4.52 211: 3.95 212: 4.88 213: 8.37 214: 6.52 215: 7.04 216: 6.37 217: 5.82 218: 5.44 219: 7.37 220: 4.17 221: 6.81 222: 4.72 223: 5.03 224: 10.27 225: 10.69 226: 10.72 227: 10.35 228: 10.38 229: 9.05 230: 2.30 231: 2.82 232: 2.20 233: 2.17 234: 1.91 235: 2.09 236: 1.94 237: 1.93 238: 1.90 239: 2.09 240: 1.93 241: 2.09 242: 2.23 243: 10.70 244: 10.81 245: 10.43 246: 2.73 247: 1.89 248: 7.51 249: 8.85 250: 6.41 251: 6.98 252: 10.19 253: 10.44 254: 11.49 255: 11.75 256: 11.88 257: 11.90 258: 11.93 259: 1.85 260: 1.80 261: 1.76 262: 1.64 263: 1.76 264: 1.76 265: 1.81 266: 1.76 267: 1.64 268: 1.66 269: 1.69 270: 2.00 271: 1.66 272: 1.65 273: 1.78 274: 1.69 275: 1.45 276: 1.68 277: 1.71 278: 1.78 279: 1.79 280: 1.69 281: 1.73 282: 1.72 283: 1.67 284: 1.77 285: 1.97 286: 1.93 287: 1.53 288: 1.56 289: 1.79 290: 1.83 291: 1.80 292: 1.80 293: 1.84 294: 1.80 295: 1.78 296: 1.81 297: 1.80 298: 1.80 299: 1.85 300: 1.90 301: 1.90 302: 1.90 303: 1.84 304: 1.85 305: 2.00 306: 1.48 IR intensities (km·mol⁻¹) 1: 16.02 2: 5.42 3: 7.11 4: 7.46 5: 10.97 6: 17.72 7: 6.04 8: 18.40 9: 22.74 10: 53.24 11: 1.61 12: 7.67 13: 70.18 14: 14.73 15: 34.37 16: 35.72 17: 32.88 18: 8.50 19: 16.93 20: 48.87 21: 3.71 22: 12.98 23: 69.51 24: 52.82 25: 13.76 26: 77.34 27: 3.45 28: 52.66 29: 31.35 30: 90.59 31:107.34 32: 10.48 33: 11.65 34: 11.59 35: 8.70 36: 16.34 37: 88.44 38: 48.50 39:192.78 40: 39.38 41: 15.71 42: 13.80 43: 11.11 44: 72.04 45: 43.45 46: 10.59 47: 10.42 48:137.87 49: 9.08 50: 49.63 51: 75.38 52: 62.30 53: 88.97 54: 51.13 55:178.36 56:172.79 57: 37.91 58: 34.41 59: 75.36 60: 24.32 61: 13.78 62:132.12 63:149.48 64: 36.09 65: 12.43 66: 89.76 67:419.57 68:117.68 69: 12.62 70: 10.01 71: 12.56 72: 16.32 73:138.78 74: 6.62 75: 31.58 76: 1.49 77: 4.64 78: 19.06 79: 11.66 80: 14.99 81: 3.14 82: 21.75 83: 2.37 84: 24.59 85: 35.85 86: 40.30 87: 4.57 88: 20.74 89:262.64 90: 2.10 91: 22.03 92: 12.70 93: 6.47 94: 2.91 95: 8.34 96: 4.13 97: 39.17 98: 10.30 99: 38.53 100: 40.83 101: 91.65 102: 0.36 103: 8.26 104: 14.87 105: 69.09 106:186.15 107: 66.46 108: 30.10 109: 18.83 110: 26.74 111: 30.48 112: 49.81 113: 15.41 114: 7.67 115:130.96 116: 44.63 117: 35.03 118: 31.70 119:187.67 120: 10.84 121: 40.66 122: 27.89 123: 10.02 124: 35.85 125: 13.47 126: 98.32 127: 7.03 128: 48.19 129: 15.31 130: 2.72 131: 5.67 132: 9.04 133: 12.69 134: 0.50 135: 51.95 136:576.76 137: 84.15 138: 13.47 139: 67.27 140: 28.25 141: 9.52 142:303.23 143: 85.40 144:321.69 145:168.39 146: 52.40 147: 91.63 148:270.82 149:439.94 150: 51.77 151:128.43 152:260.54 153:182.54 154: 69.78 155: 92.80 156: 99.53 157: 0.57 158: 24.51 159:215.38 160: 26.87 161:131.05 162: 74.89 163:121.44 164:117.34 165:129.43 166: 11.85 167: 39.12 168: 11.58 169:101.39 170: 95.03 171: 40.02 172:106.13 173: 52.86 174: 11.85 175: 56.44 176: 11.68 177:245.46 178:140.47 179: 33.61 180:113.63 181:300.40 182:183.35 183:118.44 184:248.74 185:338.32 186: 78.72 187: 47.10 188: 6.26 189:173.15 190:289.77 191:262.45 192:432.75 193: 34.26 194:332.14 195:449.85 196:249.32 197:210.60 198:121.90 199:****** 200: 56.52 201: 37.00 202:102.88 203:340.93 204: 78.29 205:584.37 206:216.07 207:332.34 208: 65.01 209:249.79 210: 22.29 211: 69.52 212:340.56 213: 71.68 214: 38.45 215:230.54 216:163.31 217:162.64 218: 44.64 219:276.78 220: 39.10 221: 66.52 222:163.05 223:211.42 224:211.10 225:405.31 226:393.08 227:547.05 228:177.75 229:330.22 230: 55.93 231: 6.77 232: 83.05 233:****** 234: 8.15 235: 70.09 236: 16.33 237: 84.20 238: 6.82 239: 16.64 240:127.74 241:397.03 242:208.34 243: 16.20 244:108.43 245: 6.03 246:411.15 247: 8.79 248:****** 249:****** 250:223.33 251:857.56 252: 10.45 253:748.82 254:176.88 255: 63.94 256: 45.55 257: 17.42 258: 39.60 259: 92.41 260:127.38 261: 24.21 262:326.69 263:291.86 264:251.01 265:232.28 266:644.94 267:584.15 268: 93.94 269:171.44 270:182.16 271:177.97 272: 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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 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 9.0375773454132062 ................................................... : SETUP : :.................................................: : # frequencies 300 : : # 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 9.04 -2.44844 ( 0.11%) -1.56325 ( 99.89%) -1.56420 2 11.16 -2.32346 ( 0.25%) -1.50077 ( 99.75%) -1.50280 3 20.74 -1.95655 ( 2.87%) -1.31725 ( 97.13%) -1.33562 4 23.38 -1.88552 ( 4.56%) -1.28170 ( 95.44%) -1.30925 5 29.23 -1.75348 ( 10.45%) -1.21559 ( 89.55%) -1.27183 6 34.10 -1.66233 ( 17.78%) -1.16993 ( 82.22%) -1.25749 7 39.92 -1.56922 ( 28.89%) -1.12326 ( 71.11%) -1.25208 8 42.19 -1.53648 ( 33.65%) -1.10683 ( 66.35%) -1.25139 9 47.11 -1.47140 ( 44.08%) -1.07417 ( 55.92%) -1.24926 10 54.50 -1.38549 ( 58.54%) -1.03100 ( 41.46%) -1.23851 11 63.49 -1.29562 ( 72.23%) -0.98576 ( 27.77%) -1.20956 12 64.46 -1.28673 ( 73.42%) -0.98128 ( 26.58%) -1.20555 13 70.48 -1.23433 ( 79.79%) -0.95485 ( 20.21%) -1.17784 14 75.32 -1.19538 ( 83.74%) -0.93518 ( 16.26%) -1.15307 15 83.64 -1.13404 ( 88.68%) -0.90413 ( 11.32%) -1.10800 16 88.73 -1.09953 ( 90.84%) -0.88663 ( 9.16%) -1.08003 17 92.58 -1.07477 ( 92.16%) -0.87404 ( 7.84%) -1.05903 18 97.91 -1.04220 ( 93.63%) -0.85747 ( 6.37%) -1.03044 19 105.87 -0.99680 ( 95.26%) -0.83431 ( 4.74%) -0.98910 20 110.53 -0.97183 ( 95.98%) -0.82154 ( 4.02%) -0.96579 21 116.29 -0.94247 ( 96.70%) -0.80649 ( 3.30%) -0.93798 22 121.03 -0.91945 ( 97.17%) -0.79466 ( 2.83%) -0.91591 23 138.56 -0.84187 ( 98.33%) -0.75459 ( 1.67%) -0.84041 24 142.93 -0.82417 ( 98.52%) -0.74540 ( 1.48%) -0.82301 25 143.86 -0.82046 ( 98.56%) -0.74347 ( 1.44%) -0.81935 26 160.25 -0.75933 ( 99.06%) -0.71151 ( 0.94%) -0.75888 27 163.93 -0.74656 ( 99.14%) -0.70479 ( 0.86%) -0.74620 28 166.02 -0.73941 ( 99.18%) -0.70102 ( 0.82%) -0.73910 29 168.45 -0.73129 ( 99.23%) -0.69674 ( 0.77%) -0.73102 30 173.50 -0.71474 ( 99.31%) -0.68798 ( 0.69%) -0.71455 31 185.75 -0.67674 ( 99.48%) -0.66776 ( 0.52%) -0.67670 32 190.12 -0.66388 ( 99.52%) -0.66088 ( 0.48%) -0.66386 33 196.91 -0.64452 ( 99.59%) -0.65048 ( 0.41%) -0.64455 34 202.12 -0.63021 ( 99.63%) -0.64275 ( 0.37%) -0.63026 35 221.59 -0.58021 ( 99.74%) -0.61550 ( 0.26%) -0.58030 36 227.13 -0.56693 ( 99.77%) -0.60818 ( 0.23%) -0.56703 37 232.30 -0.55488 ( 99.79%) -0.60152 ( 0.21%) -0.55498 38 233.99 -0.55101 ( 99.79%) -0.59937 ( 0.21%) -0.55111 39 242.25 -0.53257 ( 99.82%) -0.58909 ( 0.18%) -0.53268 40 249.55 -0.51693 ( 99.84%) -0.58030 ( 0.16%) -0.51703 41 253.32 -0.50904 ( 99.85%) -0.57585 ( 0.15%) -0.50914 42 258.95 -0.49756 ( 99.86%) -0.56934 ( 0.14%) -0.49766 43 268.65 -0.47849 ( 99.88%) -0.55845 ( 0.12%) -0.47858 44 271.79 -0.47251 ( 99.89%) -0.55501 ( 0.11%) -0.47260 45 280.51 -0.45634 ( 99.90%) -0.54565 ( 0.10%) -0.45643 46 289.00 -0.44120 ( 99.91%) -0.53682 ( 0.09%) -0.44129 47 293.81 -0.43289 ( 99.92%) -0.53193 ( 0.08%) -0.43297 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.286E+23 29580.971 183.056 184.789 ROT 0.679E+08 888.752 2.981 38.818 INT 0.194E+31 30469.724 186.037 223.608 TR 0.225E+29 1481.254 4.968 45.950 TOT 31950.9776 191.0054 269.5580 1127.8306 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.509171E-01 0.867666E+00 0.128076E+00 0.739590E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.533459521718 Eh :: ::.................................................:: :: total energy -154.273049495398 Eh :: :: zero point energy 0.816748546044 Eh :: :: G(RRHO) w/o ZPVE -0.077158572364 Eh :: :: G(RRHO) contrib. 0.739589973680 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 -154.273049495398 Eh | | TOTAL ENTHALPY -153.405383825534 Eh | | TOTAL FREE ENERGY -153.533459521718 Eh | | GRADIENT NORM 0.000308873266 Eh/α | | HOMO-LUMO GAP 0.082382020422 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:22.486 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 53.281 sec * cpu-time: 0 d, 0 h, 6 min, 7.553 sec * ratio c/w: 6.898 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.274 sec * cpu-time: 0 d, 0 h, 0 min, 1.280 sec * ratio c/w: 4.666 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 17.948 sec * cpu-time: 0 d, 0 h, 1 min, 36.400 sec * ratio c/w: 5.371 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 34.818 sec * cpu-time: 0 d, 0 h, 4 min, 28.312 sec * ratio c/w: 7.706 speedup