----------------------------------------------------------- | ===================== | | 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 09:42:59.128 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111222 # atoms in fragment 1/2: 82 4 fragment masses (1/2) : 526.67 17.03 CMA distance (Bohr) : 3.669 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 191 : : # atomic orbitals 190 : : # shells 120 : : # electrons 192 : : 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 -102.8906917 -0.102891E+03 0.575E-05 1.24 0.0 T 2 -102.8906917 0.274412E-10 0.907E-05 1.24 119.0 T 3 -102.8906917 -0.625420E-10 0.242E-05 1.24 445.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6653023 -18.1038 ... ... ... ... 91 2.0000 -0.3656360 -9.9495 92 2.0000 -0.3366727 -9.1613 93 2.0000 -0.3313363 -9.0161 94 2.0000 -0.3146137 -8.5611 95 2.0000 -0.3116947 -8.4816 96 1.0000 -0.2475837 -6.7371 97 1.0000 -0.2456480 -6.6844 (HOMO) 98 -0.2002051 -5.4479 (LUMO) 99 -0.1956847 -5.3249 100 -0.1945469 -5.2939 101 -0.1903918 -5.1808 102 -0.1488690 -4.0509 ... ... ... 190 1.8945870 51.5543 ------------------------------------------------------------- HL-Gap 0.0454430 Eh 1.2366 eV Fermi-level -0.2512564 Eh -6.8370 eV transition dipole moment (au) for excitation: 96 97 X Y Z -0.2186 -0.0770 0.0075 total (au/Debye): 0.232 0.589 dE (eV) : 0.053 oscillator strength : 0.98146E-04 SCC (total) 0 d, 0 h, 0 min, 0.182 sec SCC setup ... 0 min, 0.002 sec ( 1.328%) Dispersion ... 0 min, 0.002 sec ( 0.944%) classical contributions ... 0 min, 0.000 sec ( 0.133%) integral evaluation ... 0 min, 0.018 sec ( 9.784%) iterations ... 0 min, 0.068 sec ( 37.449%) molecular gradient ... 0 min, 0.053 sec ( 29.182%) printout ... 0 min, 0.038 sec ( 21.171%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.569378815618 Eh :: :: total w/o Gsasa/hb -101.541478018767 Eh :: :: gradient norm 0.076918639236 Eh/a0 :: :: HOMO-LUMO gap 1.236565707077 eV :: ::.................................................:: :: SCC energy -102.890691716347 Eh :: :: -> isotropic ES 0.096317134278 Eh :: :: -> anisotropic ES 0.037154072220 Eh :: :: -> anisotropic XC 0.065840102247 Eh :: :: -> dispersion -0.113556869459 Eh :: :: -> Gsolv -0.034025163781 Eh :: :: -> Gelec -0.006124366929 Eh :: :: -> Gsasa -0.032424676723 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.315053908506 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000005 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1793506734418301E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011860 0.011992 0.012016 0.012052 0.012188 0.012333 0.012513 0.012620 0.012768 0.012903 0.013120 Highest eigenvalues 1.467003 1.470367 1.472003 1.830250 1.830473 1.831674 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -102.8906917 -0.102891E+03 0.263E-05 1.24 0.0 T 2 -102.8906917 0.116387E-10 0.474E-05 1.24 227.5 T 3 -102.8906917 -0.224389E-10 0.108E-05 1.24 1001.0 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.066 sec * total energy : -101.5693788 Eh change -0.4007461E-11 Eh gradient norm : 0.0769187 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2940362 α lambda -0.1237582E-01 maximum displ.: 0.0835330 α in ANC's #65, #73, #1, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -102.9667079 -0.102967E+03 0.141E-01 1.30 0.0 T 2 -102.9667818 -0.739282E-04 0.117E-01 1.32 1.0 T 3 -102.9668081 -0.262706E-04 0.945E-02 1.31 1.0 T 4 -102.9668225 -0.144029E-04 0.239E-02 1.31 1.0 T 5 -102.9668327 -0.102564E-04 0.192E-02 1.32 1.0 T 6 -102.9668367 -0.395091E-05 0.732E-03 1.31 1.5 T 7 -102.9668371 -0.379093E-06 0.428E-03 1.31 2.5 T 8 -102.9668372 -0.156578E-06 0.368E-03 1.31 2.9 T 9 -102.9668373 -0.105157E-06 0.853E-04 1.31 12.6 T 10 -102.9668373 -0.121103E-07 0.447E-04 1.31 24.1 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.060 sec * total energy : -101.5774789 Eh change -0.8100068E-02 Eh gradient norm : 0.0288935 Eh/α predicted -0.6723629E-02 ( -16.99%) displ. norm : 0.2588555 α lambda -0.2998655E-02 maximum displ.: 0.0615112 α in ANC's #67, #33, #16, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -103.0005673 -0.103001E+03 0.758E-02 1.29 0.0 T 2 -103.0006070 -0.397355E-04 0.623E-02 1.30 1.0 T 3 -103.0006137 -0.670099E-05 0.505E-02 1.30 1.0 T 4 -103.0006179 -0.412162E-05 0.198E-02 1.30 1.0 T 5 -103.0006201 -0.227167E-05 0.157E-02 1.30 1.0 T 6 -103.0006216 -0.150604E-05 0.303E-03 1.30 3.6 T 7 -103.0006219 -0.286909E-06 0.147E-03 1.30 7.3 T 8 -103.0006220 -0.236233E-07 0.127E-03 1.30 8.5 T 9 -103.0006220 -0.281102E-08 0.825E-04 1.30 13.1 T 10 -103.0006220 -0.391300E-08 0.209E-04 1.30 51.6 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.055 sec * total energy : -101.5791781 Eh change -0.1699217E-02 Eh gradient norm : 0.0092169 Eh/α predicted -0.1601420E-02 ( -5.76%) displ. norm : 0.1801286 α lambda -0.6142268E-03 maximum displ.: 0.0548207 α in ANC's #16, #15, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -103.0016690 -0.103002E+03 0.506E-02 1.30 0.0 T 2 -103.0016706 -0.157014E-05 0.544E-02 1.30 1.0 T 3 -103.0016777 -0.714703E-05 0.295E-02 1.30 1.0 T 4 -103.0016783 -0.601786E-06 0.132E-02 1.30 1.0 T 5 -103.0016795 -0.116531E-05 0.779E-03 1.30 1.4 T 6 -103.0016796 -0.122461E-06 0.236E-03 1.30 4.6 T 7 -103.0016797 -0.117726E-06 0.161E-03 1.30 6.7 T 8 -103.0016797 -0.729176E-08 0.824E-04 1.30 13.1 T 9 -103.0016798 -0.600336E-08 0.417E-04 1.30 25.9 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.056 sec * total energy : -101.5795892 Eh change -0.4111301E-03 Eh gradient norm : 0.0059078 Eh/α predicted -0.3171159E-03 ( -22.87%) displ. norm : 0.2579905 α lambda -0.4974265E-03 maximum displ.: 0.0918842 α in ANC's #16, #15, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -102.9975970 -0.102998E+03 0.450E-02 1.27 0.0 T 2 -102.9975975 -0.478027E-06 0.573E-02 1.27 1.0 T 3 -102.9976053 -0.783250E-05 0.226E-02 1.27 1.0 T 4 -102.9976045 0.873562E-06 0.173E-02 1.27 1.0 T 5 -102.9976060 -0.151035E-05 0.714E-03 1.27 1.5 T 6 -102.9976062 -0.204222E-06 0.195E-03 1.27 5.5 T 7 -102.9976062 -0.616965E-07 0.137E-03 1.27 7.9 T 8 -102.9976062 -0.480772E-08 0.595E-04 1.27 18.1 T 9 -102.9976062 -0.430857E-08 0.415E-04 1.27 26.0 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.071 sec * total energy : -101.5799332 Eh change -0.3439335E-03 Eh gradient norm : 0.0062426 Eh/α predicted -0.2652868E-03 ( -22.87%) displ. norm : 0.2627104 α lambda -0.3286441E-03 maximum displ.: 0.0934590 α in ANC's #16, #14, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -102.9939254 -0.102994E+03 0.402E-02 1.26 0.0 T 2 -102.9939238 0.155309E-05 0.450E-02 1.26 1.0 T 3 -102.9939292 -0.538361E-05 0.225E-02 1.26 1.0 T 4 -102.9939286 0.592088E-06 0.173E-02 1.26 1.0 T 5 -102.9939302 -0.157897E-05 0.352E-03 1.26 3.1 T 6 -102.9939303 -0.955584E-07 0.164E-03 1.26 6.6 T 7 -102.9939303 -0.215023E-07 0.840E-04 1.26 12.8 T 8 -102.9939303 0.269272E-08 0.518E-04 1.26 20.8 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.067 sec * total energy : -101.5801690 Eh change -0.2358640E-03 Eh gradient norm : 0.0063823 Eh/α predicted -0.1756634E-03 ( -25.52%) displ. norm : 0.2617232 α lambda -0.2567399E-03 maximum displ.: 0.0881672 α in ANC's #16, #8, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -102.9933403 -0.102993E+03 0.412E-02 1.25 0.0 T 2 -102.9933356 0.471685E-05 0.519E-02 1.24 1.0 T 3 -102.9933449 -0.932057E-05 0.216E-02 1.25 1.0 T 4 -102.9933442 0.746391E-06 0.192E-02 1.25 1.0 T 5 -102.9933459 -0.173649E-05 0.374E-03 1.25 2.9 T 6 -102.9933461 -0.143897E-06 0.181E-03 1.25 6.0 T 7 -102.9933461 -0.138824E-07 0.715E-04 1.25 15.1 T 8 -102.9933461 -0.710287E-09 0.397E-04 1.25 27.1 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.069 sec * total energy : -101.5803513 Eh change -0.1822925E-03 Eh gradient norm : 0.0048867 Eh/α predicted -0.1371769E-03 ( -24.75%) displ. norm : 0.2352739 α lambda -0.1890520E-03 maximum displ.: 0.0804101 α in ANC's #8, #10, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -102.9952854 -0.102995E+03 0.378E-02 1.24 0.0 T 2 -102.9952822 0.319317E-05 0.489E-02 1.24 1.0 T 3 -102.9952907 -0.843707E-05 0.199E-02 1.24 1.0 T 4 -102.9952906 0.665624E-07 0.133E-02 1.24 1.0 T 5 -102.9952915 -0.934570E-06 0.610E-03 1.24 1.8 T 6 -102.9952918 -0.235760E-06 0.105E-03 1.24 10.3 T 7 -102.9952918 -0.691999E-08 0.112E-03 1.24 9.6 T 8 -102.9952918 -0.276830E-08 0.246E-04 1.24 43.9 T 9 -102.9952918 -0.576108E-09 0.244E-04 1.24 44.2 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.056 sec * total energy : -101.5804886 Eh change -0.1373210E-03 Eh gradient norm : 0.0036565 Eh/α predicted -0.9975845E-04 ( -27.35%) displ. norm : 0.2490359 α lambda -0.1629394E-03 maximum displ.: 0.0897885 α in ANC's #10, #8, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -102.9976701 -0.102998E+03 0.466E-02 1.25 0.0 T 2 -102.9976642 0.588792E-05 0.713E-02 1.24 1.0 T 3 -102.9976799 -0.156514E-04 0.201E-02 1.25 1.0 T 4 -102.9976796 0.322418E-06 0.152E-02 1.25 1.0 T 5 -102.9976805 -0.919299E-06 0.826E-03 1.25 1.3 T 6 -102.9976809 -0.417405E-06 0.114E-03 1.25 9.5 T 7 -102.9976809 -0.803423E-08 0.995E-04 1.25 10.8 T 8 -102.9976809 -0.274150E-08 0.342E-04 1.25 31.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.057 sec * total energy : -101.5806040 Eh change -0.1153387E-03 Eh gradient norm : 0.0033132 Eh/α predicted -0.8652327E-04 ( -24.98%) displ. norm : 0.2315861 α lambda -0.1220205E-03 maximum displ.: 0.0898297 α in ANC's #10, #7, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -102.9989269 -0.102999E+03 0.501E-02 1.25 0.0 T 2 -102.9989198 0.705426E-05 0.834E-02 1.24 1.0 T 3 -102.9989388 -0.189802E-04 0.185E-02 1.25 1.0 T 4 -102.9989387 0.727891E-07 0.147E-02 1.25 1.0 T 5 -102.9989393 -0.588110E-06 0.898E-03 1.25 1.2 T 6 -102.9989397 -0.396702E-06 0.132E-03 1.25 8.2 T 7 -102.9989397 -0.956364E-08 0.982E-04 1.25 11.0 T 8 -102.9989397 -0.290837E-08 0.544E-04 1.25 19.8 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.062 sec * total energy : -101.5806860 Eh change -0.8199390E-04 Eh gradient norm : 0.0031833 Eh/α predicted -0.6428372E-04 ( -21.60%) displ. norm : 0.1765112 α lambda -0.7682562E-04 maximum displ.: 0.0692843 α in ANC's #10, #7, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -102.9988155 -0.102999E+03 0.395E-02 1.25 0.0 T 2 -102.9988086 0.695714E-05 0.702E-02 1.25 1.0 T 3 -102.9988207 -0.121540E-04 0.134E-02 1.25 1.0 T 4 -102.9988204 0.392694E-06 0.130E-02 1.25 1.0 T 5 -102.9988209 -0.523413E-06 0.543E-03 1.25 2.0 T 6 -102.9988211 -0.188784E-06 0.920E-04 1.25 11.7 T 7 -102.9988211 -0.261674E-08 0.784E-04 1.25 13.8 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.055 sec * total energy : -101.5807367 Eh change -0.5069356E-04 Eh gradient norm : 0.0023483 Eh/α predicted -0.3960977E-04 ( -21.86%) displ. norm : 0.1267657 α lambda -0.5098957E-04 maximum displ.: 0.0470389 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -102.9984074 -0.102998E+03 0.265E-02 1.25 0.0 T 2 -102.9984040 0.342963E-05 0.469E-02 1.25 1.0 T 3 -102.9984096 -0.566475E-05 0.886E-03 1.25 1.2 T 4 -102.9984094 0.206181E-06 0.904E-03 1.25 1.2 T 5 -102.9984097 -0.293573E-06 0.306E-03 1.25 3.5 T 6 -102.9984097 -0.393025E-07 0.788E-04 1.25 13.7 T 7 -102.9984098 -0.811367E-08 0.483E-04 1.25 22.3 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.057 sec * total energy : -101.5807724 Eh change -0.3577343E-04 Eh gradient norm : 0.0018020 Eh/α predicted -0.2591380E-04 ( -27.56%) displ. norm : 0.2316534 α lambda -0.5108906E-04 maximum displ.: 0.0833756 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -102.9961347 -0.102996E+03 0.411E-02 1.24 0.0 T 2 -102.9961245 0.102525E-04 0.727E-02 1.24 1.0 T 3 -102.9961385 -0.139835E-04 0.143E-02 1.24 1.0 T 4 -102.9961373 0.118873E-05 0.150E-02 1.24 1.0 T 5 -102.9961386 -0.132737E-05 0.206E-03 1.24 5.2 T 6 -102.9961387 -0.614769E-07 0.878E-04 1.24 12.3 T 7 -102.9961387 -0.298808E-07 0.562E-04 1.24 19.2 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.064 sec * total energy : -101.5808165 Eh change -0.4402720E-04 Eh gradient norm : 0.0033340 Eh/α predicted -0.2615756E-04 ( -40.59%) displ. norm : 0.1069235 α lambda -0.4358856E-04 maximum displ.: 0.0477203 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -102.9967038 -0.102997E+03 0.110E-02 1.24 0.0 T 2 -102.9967040 -0.113313E-06 0.106E-02 1.24 1.0 T 3 -102.9967043 -0.337930E-06 0.778E-03 1.24 1.4 T 4 -102.9967042 0.836074E-07 0.322E-03 1.24 3.3 T 5 -102.9967044 -0.224585E-06 0.200E-03 1.24 5.4 T 6 -102.9967045 -0.234159E-07 0.495E-04 1.24 21.8 T 7 -102.9967045 0.803084E-09 0.282E-04 1.24 38.3 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.057 sec * total energy : -101.5808496 Eh change -0.3311370E-04 Eh gradient norm : 0.0026228 Eh/α predicted -0.2204370E-04 ( -33.43%) displ. norm : 0.2375157 α lambda -0.7604912E-04 maximum displ.: 0.1064414 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -102.9968608 -0.102997E+03 0.296E-02 1.23 0.0 T 2 -102.9968584 0.239780E-05 0.435E-02 1.23 1.0 T 3 -102.9968651 -0.670816E-05 0.137E-02 1.23 1.0 T 4 -102.9968644 0.687027E-06 0.112E-02 1.23 1.0 T 5 -102.9968652 -0.789962E-06 0.570E-03 1.23 1.9 T 6 -102.9968654 -0.196524E-06 0.111E-03 1.23 9.7 T 7 -102.9968654 -0.107310E-07 0.612E-04 1.23 17.6 T 8 -102.9968654 -0.657067E-09 0.366E-04 1.23 29.5 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.057 sec * total energy : -101.5808988 Eh change -0.4917493E-04 Eh gradient norm : 0.0020314 Eh/α predicted -0.4017336E-04 ( -18.31%) displ. norm : 0.1709491 α lambda -0.3305197E-04 maximum displ.: 0.0782476 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -102.9975636 -0.102998E+03 0.225E-02 1.23 0.0 T 2 -102.9975613 0.225044E-05 0.330E-02 1.23 1.0 T 3 -102.9975647 -0.339538E-05 0.103E-02 1.23 1.0 T 4 -102.9975644 0.352278E-06 0.895E-03 1.23 1.2 T 5 -102.9975648 -0.458334E-06 0.135E-03 1.23 8.0 T 6 -102.9975648 -0.308436E-07 0.654E-04 1.23 16.5 T 7 -102.9975648 -0.171426E-08 0.263E-04 1.23 41.0 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.064 sec * total energy : -101.5809223 Eh change -0.2350602E-04 Eh gradient norm : 0.0016224 Eh/α predicted -0.1700923E-04 ( -27.64%) displ. norm : 0.2652575 α lambda -0.3175055E-04 maximum displ.: 0.1231630 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -102.9988504 -0.102999E+03 0.373E-02 1.24 0.0 T 2 -102.9988434 0.695905E-05 0.583E-02 1.23 1.0 T 3 -102.9988538 -0.103426E-04 0.156E-02 1.24 1.0 T 4 -102.9988527 0.101861E-05 0.152E-02 1.24 1.0 T 5 -102.9988540 -0.127052E-05 0.232E-03 1.24 4.7 T 6 -102.9988541 -0.795899E-07 0.112E-03 1.24 9.6 T 7 -102.9988541 -0.818910E-08 0.374E-04 1.24 28.8 T 8 -102.9988541 0.367649E-09 0.198E-04 1.24 54.5 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.054 sec * total energy : -101.5809485 Eh change -0.2620000E-04 Eh gradient norm : 0.0016645 Eh/α predicted -0.1637621E-04 ( -37.50%) displ. norm : 0.1001518 α lambda -0.1674652E-04 maximum displ.: 0.0485757 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -102.9987974 -0.102999E+03 0.173E-02 1.24 0.0 T 2 -102.9987962 0.121174E-05 0.289E-02 1.23 1.0 T 3 -102.9987985 -0.231135E-05 0.649E-03 1.23 1.7 T 4 -102.9987985 0.306903E-07 0.493E-03 1.24 2.2 T 5 -102.9987986 -0.887749E-07 0.280E-03 1.24 3.9 T 6 -102.9987986 -0.364063E-07 0.449E-04 1.24 24.0 T 7 -102.9987986 -0.102982E-08 0.400E-04 1.24 26.9 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.069 sec * total energy : -101.5809640 Eh change -0.1558093E-04 Eh gradient norm : 0.0014905 Eh/α predicted -0.8413236E-05 ( -46.00%) displ. norm : 0.0956436 α lambda -0.1514805E-04 maximum displ.: 0.0493263 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -102.9982742 -0.102998E+03 0.136E-02 1.24 0.0 T 2 -102.9982735 0.729481E-06 0.220E-02 1.23 1.0 T 3 -102.9982746 -0.115850E-05 0.539E-03 1.24 2.0 T 4 -102.9982746 0.519539E-07 0.427E-03 1.24 2.5 T 5 -102.9982746 -0.743977E-07 0.154E-03 1.24 7.0 T 6 -102.9982747 -0.143876E-07 0.321E-04 1.24 33.6 T 7 -102.9982747 -0.515755E-09 0.330E-04 1.24 32.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.062 sec * total energy : -101.5809786 Eh change -0.1453297E-04 Eh gradient norm : 0.0012142 Eh/α predicted -0.7608224E-05 ( -47.65%) displ. norm : 0.0828702 α lambda -0.8583436E-05 maximum displ.: 0.0450332 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -102.9973360 -0.102997E+03 0.119E-02 1.23 0.0 T 2 -102.9973352 0.851859E-06 0.201E-02 1.23 1.0 T 3 -102.9973364 -0.119447E-05 0.478E-03 1.23 2.3 T 4 -102.9973363 0.118735E-06 0.401E-03 1.23 2.7 T 5 -102.9973364 -0.137017E-06 0.884E-04 1.23 12.2 T 6 -102.9973364 -0.579369E-08 0.323E-04 1.23 33.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.053 sec * total energy : -101.5809868 Eh change -0.8181886E-05 Eh gradient norm : 0.0008920 Eh/α predicted -0.4306463E-05 ( -47.37%) displ. norm : 0.0939665 α lambda -0.8477915E-05 maximum displ.: 0.0452584 α in ANC's #4, #38, #6, ... * RMSD in coord.: 0.2960490 α energy gain -0.1160794E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2647873466143104E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012666 0.012861 0.012935 0.012947 0.013036 0.013197 0.013464 0.013532 0.013673 0.013819 0.014062 Highest eigenvalues 1.530979 1.532868 1.534666 1.918199 1.922066 1.923467 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -102.9978231 -0.102998E+03 0.120E-02 1.23 0.0 T 2 -102.9978231 -0.635245E-08 0.101E-02 1.23 1.1 T 3 -102.9978231 -0.378781E-07 0.942E-03 1.23 1.1 T 4 -102.9978232 -0.122281E-06 0.213E-03 1.23 5.1 T 5 -102.9978233 -0.785998E-07 0.151E-03 1.23 7.1 T 6 -102.9978233 -0.820199E-08 0.268E-04 1.23 40.3 T 7 -102.9978233 -0.934165E-09 0.202E-04 1.23 53.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.067 sec * total energy : -101.5809926 Eh change -0.5843891E-05 Eh gradient norm : 0.0011456 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0206896 α lambda -0.1380527E-05 maximum displ.: 0.0055304 α in ANC's #17, #13, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -102.9980222 -0.102998E+03 0.622E-03 1.23 0.0 T 2 -102.9980221 0.116773E-06 0.775E-03 1.23 1.4 T 3 -102.9980223 -0.194164E-06 0.346E-03 1.23 3.1 T 4 -102.9980223 0.361379E-08 0.199E-03 1.23 5.4 T 5 -102.9980223 -0.295964E-07 0.475E-04 1.23 22.7 T 6 -102.9980223 -0.180120E-08 0.229E-04 1.23 47.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.060 sec * total energy : -101.5809968 Eh change -0.4212522E-05 Eh gradient norm : 0.0005794 Eh/α predicted -0.3031471E-05 ( -28.04%) displ. norm : 0.0262415 α lambda -0.4345634E-05 maximum displ.: 0.0081934 α in ANC's #17, #13, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 22 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0116180 Eh -7.2904 kcal/mol total RMSD : 0.2963938 a0 0.1568 Å total power (kW/mol): -1.3865025 (step) -5.0690 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.018 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.443 sec ( 7.367%) ANC generation ... 0 min, 0.048 sec ( 0.794%) coordinate transformation ... 0 min, 0.001 sec ( 0.014%) single point calculation ... 0 min, 5.507 sec ( 91.511%) optimization log ... 0 min, 0.006 sec ( 0.096%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.005 sec ( 0.078%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -3.90219609724967 -3.46134065756271 2.44529428077386 C -3.83884533970928 -4.10549782269416 1.14678440906508 C -3.09179287451934 -5.43132330490446 1.27268762159661 N -3.65441004432353 -6.15937555843719 2.40013077317780 C -4.87902622367197 -6.87492816298111 2.04553330214967 C -5.83139846981054 -6.83762040653875 3.25553856672857 N -5.99519654513128 -5.47670815406831 3.70006195327582 Mo -4.13374382425299 -4.65128385959032 4.01162675547738 N -2.23227484312310 -5.18580992596316 4.57013793434212 C -1.65140434753520 -6.27989343898227 3.81084186136019 C -2.70042871424993 -7.06126898700853 3.02516919273061 H -1.14034443198270 -7.00489470188653 4.46595447433400 H -0.88667657738994 -5.90463231615017 3.10635311740569 H -3.25188272599561 -7.70182509116912 3.72088489334995 H -2.20837361616760 -7.70599569053104 2.27723692749202 H -6.77527375927849 -7.32199327915021 2.97703343537513 H -5.39656537338924 -7.45090688411269 4.06498995776635 H -5.36489635379722 -6.35726914800213 1.21708789028053 H -4.66107555194670 -7.90728059739887 1.73377459324258 H -3.31692949111893 -3.49656502537384 0.39960908037836 H -4.85606500848677 -4.28777302716198 0.75802836002810 H -2.04439867135921 -5.20804274532089 1.49127312590872 H -3.14395256129986 -6.01713514331404 0.34106286928240 C -1.72047293245966 0.47420354335723 1.30357992820413 C -1.62275639600099 -0.39761212746399 2.29793278549742 C -0.94205902853750 -0.03819928493762 3.58600062568285 C -2.11885567925838 -1.81193489326441 2.17624182541677 C -3.65325654814846 -2.02698696826143 2.39925815756810 C -4.46586590509614 -1.31893184847806 1.29647465794416 C -4.06402512818032 -1.38785335247855 3.72849843271827 C -7.33981949723067 -6.11131046194971 6.56414112761025 C -8.18127095214567 -5.34631596617195 5.88038672290208 C -8.98661424811747 -4.26915310003818 6.54495069754060 C -8.40409163906656 -5.53977481996097 4.40984616433581 C -7.30369879716319 -4.90639852196587 3.48463396847686 C -7.80479448579188 -5.08670645297358 2.02788943805088 C -7.23788852308338 -3.39427410549876 3.71489554161157 C -2.92665710886240 -5.17095432714870 8.64245920249627 C -2.61283516793906 -5.85715974820001 7.55107823693018 C -3.55666703513798 -6.84481639067300 6.93829475473871 C -1.29603496275157 -5.68602137725164 6.85684635098162 C -1.31462201335564 -4.73564963666607 5.60720807508743 C 0.15053031111329 -4.64856410293584 5.10783221005214 C -1.66435007980268 -3.31685908594405 6.06295508648909 H -1.35827104217952 1.48498864067020 1.39730465073065 H -2.16216657268248 0.21854503817730 0.35563249295628 H -1.55541314898772 -0.30597787205972 4.44299747651788 H -0.72104449936348 1.02587605682665 3.62715755806730 H -0.00256162274286 -0.58683176798767 3.66659816195806 H -1.61787963235561 -2.44702106422160 2.91234101020575 H -1.86672746229890 -2.18464638765442 1.18060342937484 H -4.39681206183320 -0.24309265275661 1.42968623802006 H -5.51207248386853 -1.60885170397294 1.37055105523514 H -4.11309677825676 -1.55772977847038 0.29667805057189 H -5.14034408164417 -1.45901780648058 3.86159463723528 H -3.58892613143624 -1.90978846745897 4.55607081615951 H -3.78518243384329 -0.33739273450632 3.73433417804308 H -6.78401676494965 -6.90429072854195 6.09341037719686 H -7.17333878530662 -5.97307645740448 7.62061457191460 H -10.04694173168511 -4.51993674104452 6.49599327883466 H -8.84872387010228 -3.31478979237868 6.04152430604646 H -8.70556889418361 -4.15942115569381 7.58988383920358 H -8.44093703733037 -6.61011198144437 4.19440799373843 H -9.36459380517861 -5.10586108159035 4.12766107006006 H -7.98006514405033 -6.12867640081212 1.77217357453185 H -7.07310350394679 -4.67286463288026 1.33715135419036 H -8.74098701645910 -4.54950154689539 1.89301467567889 H -8.21930455644682 -2.94405270439088 3.57478163183392 H -6.87139243283258 -3.16421010172423 4.71011326618736 H -6.54378873305128 -2.97109458290757 2.99188728397520 H -3.87438094675560 -5.29536831464498 9.14079914843584 H -2.25445073990025 -4.45100763740842 9.07845304406358 H -3.92697513225159 -6.42371720240081 5.98695746290445 H -3.04963000177255 -7.78703106262329 6.72997697429186 H -4.40446107808524 -7.03475510133840 7.59261600714859 H -0.56616061599684 -5.27890550875972 7.55855811947858 H -0.93638587859598 -6.66638147389615 6.53422550096533 H 0.60163262009307 -5.62656849438730 4.96181442061162 H 0.74882990420374 -4.11315346884284 5.84104722845886 H 0.19065804233281 -4.09888581208520 4.16951815521823 H -2.69283792089221 -3.25460354140020 6.39141342064218 H -1.01774090531404 -3.01873004571160 6.88584798052548 H -1.51469429190783 -2.62789355890886 5.23632785808712 N -4.85543464307997 -4.02967246763403 5.78516211635599 H -5.79367136835507 -4.33961660240314 6.00541914933005 H -4.42135355389988 -3.81415334274629 6.67557306915262 Bond Distances (Angstroems) --------------------------- N1-C2=1.4509 N1-Mo8=1.9807 N1-C28=1.4565 C2-N1=1.4509 C2-C3=1.5270 C2-H20=1.0961 C2-H21=1.1041 C3-C2=1.5270 C3-N4=1.4552 C3-H22=1.0930 C3-H23=1.1017 N4-C3=1.4552 N4-C5=1.4620 N4-Mo8=2.2585 N4-C11=1.4540 C5-N4=1.4620 C5-C6=1.5403 C5-H18=1.0910 C5-H19=1.1002 C6-C5=1.5403 C6-N7=1.4410 C6-Mo8=2.8695 C6-H16=1.0969 C6-H17=1.1047 N7-C6=1.4410 N7-Mo8=2.0600 N7-C35=1.4436 Mo8-N1=1.9807 Mo8-N4=2.2585 Mo8-C6=2.8695 Mo8-N7=2.0600 Mo8-N9=2.0526 Mo8-N84=2.0131 N9-Mo8=2.0526 N9-C10=1.4529 N9-C42=1.4561 C10-N9=1.4529 C10-C11=1.5259 C10-H12=1.1027 C10-H13=1.1054 C11-N4=1.4540 C11-C10=1.5259 C11-H14=1.0947 C11-H15=1.1033 H12-C10=1.1027 H13-C10=1.1054 H14-C11=1.0947 H15-C11=1.1033 H16-C6=1.0969 H17-C6=1.1047 H18-C5=1.0910 H19-C5=1.1002 H20-C2=1.0961 H21-C2=1.1041 H22-C3=1.0930 H23-C3=1.1017 C24-C25=1.3260 C24-H45=1.0778 C24-H46=1.0766 C25-C24=1.3260 C25-C26=1.5005 C25-C27=1.5037 C26-C25=1.5005 C26-H47=1.0874 C26-H48=1.0876 C26-H49=1.0909 C27-C25=1.5037 C27-C28=1.5654 C27-H50=1.0937 C27-H51=1.0926 C28-N1=1.4565 C28-C27=1.5654 C28-C29=1.5420 C28-C30=1.5310 C29-C28=1.5420 C29-H52=1.0863 C29-H53=1.0882 C29-H54=1.0868 C30-C28=1.5310 C30-H55=1.0868 C30-H56=1.0877 C30-H57=1.0869 C31-C32=1.3269 C31-H58=1.0767 C31-H59=1.0784 C32-C31=1.3269 C32-C33=1.5002 C32-C34=1.4999 C33-C32=1.5002 C33-H60=1.0907 C33-H61=1.0878 C33-H62=1.0876 C34-C32=1.4999 C34-C35=1.5710 C34-H63=1.0924 C34-H64=1.0911 C35-N7=1.4436 C35-C34=1.5710 C35-C36=1.5510 C35-C37=1.5310 C36-C35=1.5510 C36-H65=1.0871 C36-H66=1.0880 C36-H67=1.0878 C37-C35=1.5310 C37-H68=1.0888 C37-H69=1.0852 C37-H70=1.0879 C38-C39=1.3268 C38-H71=1.0780 C38-H72=1.0772 C39-C38=1.3268 C39-C40=1.4973 C39-C41=1.4984 C40-C39=1.4973 C40-H73=1.1043 C40-H74=1.0901 C40-H75=1.0876 C41-C39=1.4984 C41-C42=1.5701 C41-H76=1.0913 C41-H77=1.0929 C42-N9=1.4561 C42-C41=1.5701 C42-C43=1.5504 C42-C44=1.5307 C43-C42=1.5504 C43-H78=1.0869 C43-H79=1.0873 C43-H80=1.0882 C44-C42=1.5307 C44-H81=1.0815 C44-H82=1.0882 C44-H83=1.0865 H45-C24=1.0778 H46-C24=1.0766 H47-C26=1.0874 H48-C26=1.0876 H49-C26=1.0909 H50-C27=1.0937 H51-C27=1.0926 H52-C29=1.0863 H53-C29=1.0882 H54-C29=1.0868 H55-C30=1.0868 H56-C30=1.0877 H57-C30=1.0869 H58-C31=1.0767 H59-C31=1.0784 H60-C33=1.0907 H61-C33=1.0878 H62-C33=1.0876 H63-C34=1.0924 H64-C34=1.0911 H65-C36=1.0871 H66-C36=1.0880 H67-C36=1.0878 H68-C37=1.0888 H69-C37=1.0852 H70-C37=1.0879 H71-C38=1.0780 H72-C38=1.0772 H73-C40=1.1043 H74-C40=1.0901 H75-C40=1.0876 H76-C41=1.0913 H77-C41=1.0929 H78-C43=1.0869 H79-C43=1.0873 H80-C43=1.0882 H81-C44=1.0815 H82-C44=1.0882 H83-C44=1.0865 N84-Mo8=2.0131 N84-H85=1.0124 N84-H86=1.0138 H85-N84=1.0124 H86-N84=1.0138 C H Rav=1.0900 sigma=0.0074 Rmin=1.0766 Rmax=1.1054 51 C C Rav=1.5007 sigma=0.0747 Rmin=1.3260 Rmax=1.5710 21 N H Rav=1.0131 sigma=0.0007 Rmin=1.0124 Rmax=1.0138 2 N C Rav=1.4525 sigma=0.0062 Rmin=1.4410 Rmax=1.4620 9 Mo C Rav=2.8695 sigma=0.0000 Rmin=2.8695 Rmax=2.8695 1 Mo N Rav=2.0730 sigma=0.0971 Rmin=1.9807 Rmax=2.2585 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.50 C28-N1-C2=113.67 C28-N1-Mo8=129.54 C3-C2-N1=109.45 H20-C2-N1=112.59 H20-C2-C3=107.79 H21-C2-N1=110.38 H21-C2-C3=109.66 H21-C2-H20=106.88 N4-C3-C2=108.01 H22-C3-C2=107.93 H22-C3-N4=108.53 H23-C3-C2=111.64 H23-C3-N4=111.77 H23-C3-H22=108.85 C5-N4-C3=112.38 Mo8-N4-C3=107.50 Mo8-N4-C5=108.79 C11-N4-C3=112.94 C11-N4-C5=110.50 C11-N4-Mo8=104.28 C6-C5-N4=108.39 H18-C5-N4=108.96 H18-C5-C6=108.04 H19-C5-N4=111.23 H19-C5-C6=111.58 H19-C5-H18=108.56 N7-C6-C5=109.60 Mo8-C6-C5= 81.93 Mo8-C6-N7= 42.81 H16-C6-C5=108.78 H16-C6-N7=113.43 H16-C6-Mo8=155.85 H17-C6-C5=108.59 H17-C6-N7=110.06 H17-C6-Mo8= 89.83 H17-C6-H16=106.24 Mo8-N7-C6=108.81 C35-N7-C6=115.47 C35-N7-Mo8=133.11 N4-Mo8-N1= 79.17 C6-Mo8-N1=108.58 C6-Mo8-N4= 55.17 N7-Mo8-N1=103.11 N7-Mo8-N4= 79.41 N7-Mo8-C6= 28.38 N9-Mo8-N1=105.27 N9-Mo8-N4= 79.84 N9-Mo8-C6=114.92 N9-Mo8-N7=140.71 N84-Mo8-N1=123.58 N84-Mo8-N4=155.62 N84-Mo8-C6=104.79 N84-Mo8-N7= 86.16 N84-Mo8-N9= 99.95 C10-N9-Mo8=115.10 C42-N9-Mo8=134.19 C42-N9-C10=110.67 C11-C10-N9=112.32 H12-C10-N9=111.71 H12-C10-C11=106.73 H13-C10-N9=110.73 H13-C10-C11=108.74 H13-C10-H12=106.33 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=323.49 C3-C2-N1-C28=137.86 H20-C2-N1-Mo8=203.61 H20-C2-N1-C28= 17.99 H21-C2-N1-Mo8= 84.27 H21-C2-N1-C28=258.64 N4-C3-C2-N1= 48.76 N4-C3-C2-H20=171.54 N4-C3-C2-H21=287.55 H22-C3-C2-N1=291.61 H22-C3-C2-H20= 54.38 H22-C3-C2-H21=170.39 H23-C3-C2-N1=172.02 H23-C3-C2-H20=294.80 H23-C3-C2-H21= 50.80 C5-N4-C3-C2= 81.99 C5-N4-C3-H22=198.76 C5-N4-C3-H23=318.81 Mo8-N4-C3-C2=322.31 Mo8-N4-C3-H22= 79.08 Mo8-N4-C3-H23=199.13 C11-N4-C3-C2=207.83 C11-N4-C3-H22=324.60 C11-N4-C3-H23= 84.65 C6-C5-N4-C3=215.38 C6-C5-N4-Mo8=334.31 C6-C5-N4-C11= 88.23 H18-C5-N4-C3=332.72 H18-C5-N4-Mo8= 91.65 H18-C5-N4-C11=205.57 H19-C5-N4-C3= 92.36 H19-C5-N4-Mo8=211.29 H19-C5-N4-C11=325.20 N7-C6-C5-N4= 52.22 N7-C6-C5-H18=294.28 N7-C6-C5-H19=175.02 Mo8-C6-C5-N4= 19.04 Mo8-C6-C5-H18=261.11 Mo8-C6-C5-H19=141.85 H16-C6-C5-N4=176.75 H16-C6-C5-H18= 58.81 H16-C6-C5-H19=299.55 H17-C6-C5-N4=291.96 H17-C6-C5-H18=174.02 H17-C6-C5-H19= 54.76 Mo8-N7-C6-C5=307.14 Mo8-N7-C6-H16=185.35 Mo8-N7-C6-H17= 66.50 C35-N7-C6-C5=111.27 C35-N7-C6-Mo8=164.13 C35-N7-C6-H16=349.49 C35-N7-C6-H17=230.63 N4-Mo8-N1-C2= 11.80 N4-Mo8-N1-C28=198.49 C6-Mo8-N1-C2=324.47 C6-Mo8-N1-C28=151.16 N7-Mo8-N1-C2=295.48 N7-Mo8-N1-C28=122.17 N9-Mo8-N1-C2= 88.01 N9-Mo8-N1-C28=274.70 N84-Mo8-N1-C2=201.35 N84-Mo8-N1-C28= 28.04 N1-Mo8-N4-C3= 15.66 N1-Mo8-N4-C5=253.72 N1-Mo8-N4-C11=135.79 C6-Mo8-N4-C3=137.55 C6-Mo8-N4-C5= 15.61 C6-Mo8-N4-C11=257.68 N7-Mo8-N4-C3=121.36 N7-Mo8-N4-C5=359.42 N7-Mo8-N4-C11=241.49 N9-Mo8-N4-C3=267.80 N9-Mo8-N4-C5=145.86 N9-Mo8-N4-C11= 27.93 N84-Mo8-N4-C3=176.09 N84-Mo8-N4-C5= 54.14 N84-Mo8-N4-C11=296.22 N1-Mo8-N7-C6=104.90 N1-Mo8-N7-C35=304.66 N4-Mo8-N7-C6= 28.77 N4-Mo8-N7-C35=228.53 C6-Mo8-N7-C35=199.76 N9-Mo8-N7-C6=329.55 N9-Mo8-N7-C35=169.31 N84-Mo8-N7-C6=228.51 N84-Mo8-N7-C35= 68.27 C10-N9-Mo8-N1=277.85 C10-N9-Mo8-N4=353.56 C10-N9-Mo8-C6= 37.25 C10-N9-Mo8-N7= 52.66 C10-N9-Mo8-N84=148.80 C42-N9-Mo8-N1=100.01 C42-N9-Mo8-N4=175.73 C42-N9-Mo8-C6=219.41 C42-N9-Mo8-N7=234.82 C42-N9-Mo8-N84=330.96 C11-C10-N9-Mo8=343.89 C11-C10-N9-C42=162.23 H12-C10-N9-Mo8=223.99 H12-C10-N9-C42= 42.34 H13-C10-N9-Mo8=105.68 H13-C10-N9-C42=284.02 CMA Distance (Angstroems) --------------------------- R(CMA): 1.9710 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 191 : : # atomic orbitals 190 : : # shells 120 : : # electrons 192 : : 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 -102.9980223 -0.102998E+03 0.170E-04 1.23 0.0 T 2 -102.9980223 0.233257E-09 0.308E-04 1.23 35.0 T 3 -102.9980223 -0.349573E-09 0.522E-05 1.23 206.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6706123 -18.2483 ... ... ... ... 91 2.0000 -0.3651259 -9.9356 92 2.0000 -0.3381332 -9.2011 93 2.0000 -0.3340868 -9.0910 94 2.0000 -0.3153609 -8.5814 95 2.0000 -0.3124760 -8.5029 96 1.0000 -0.2512456 -6.8367 97 1.0000 -0.2474185 -6.7326 (HOMO) 98 -0.2021512 -5.5008 (LUMO) 99 -0.1900300 -5.1710 100 -0.1889219 -5.1408 101 -0.1869240 -5.0865 102 -0.1481850 -4.0323 ... ... ... 190 1.9785111 53.8380 ------------------------------------------------------------- HL-Gap 0.0452673 Eh 1.2318 eV Fermi-level -0.2533187 Eh -6.8932 eV transition dipole moment (au) for excitation: 96 97 X Y Z 0.2286 0.1084 -0.0398 total (au/Debye): 0.256 0.651 dE (eV) : 0.104 oscillator strength : 0.23669E-03 SCC (total) 0 d, 0 h, 0 min, 0.210 sec SCC setup ... 0 min, 0.002 sec ( 1.158%) Dispersion ... 0 min, 0.001 sec ( 0.558%) classical contributions ... 0 min, 0.000 sec ( 0.169%) integral evaluation ... 0 min, 0.024 sec ( 11.546%) iterations ... 0 min, 0.065 sec ( 30.721%) molecular gradient ... 0 min, 0.071 sec ( 33.647%) printout ... 0 min, 0.047 sec ( 22.193%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.580996816081 Eh :: :: total w/o Gsasa/hb -101.553663607824 Eh :: :: gradient norm 0.000579558056 Eh/a0 :: :: HOMO-LUMO gap 1.231786916235 eV :: ::.................................................:: :: SCC energy -102.998022343030 Eh :: :: -> isotropic ES 0.095920780002 Eh :: :: -> anisotropic ES 0.032839776529 Eh :: :: -> anisotropic XC 0.063521881875 Eh :: :: -> dispersion -0.115813812873 Eh :: :: -> Gsolv -0.033341486454 Eh :: :: -> Gelec -0.006008278196 Eh :: :: -> Gsasa -0.031857088129 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.410603834404 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00058 estimated CPU time 16.41 min estimated wall time 2.93 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 26.23 30.14 33.57 39.36 45.53 53.91 eigval : 59.88 61.04 72.47 88.92 93.24 100.82 eigval : 105.55 115.66 119.52 125.40 127.48 144.75 eigval : 152.94 157.87 160.69 162.96 177.73 189.59 eigval : 192.06 199.77 204.40 210.09 217.49 222.48 eigval : 229.89 233.07 241.84 251.68 255.51 264.70 eigval : 269.24 275.77 282.80 293.77 303.28 311.51 eigval : 319.84 332.72 339.90 345.46 360.22 370.52 eigval : 378.85 382.37 396.95 402.65 405.45 412.80 eigval : 416.18 418.76 420.85 436.31 445.12 450.37 eigval : 457.44 459.54 466.16 473.42 502.85 510.53 eigval : 515.70 535.02 548.19 554.39 566.21 576.58 eigval : 592.53 602.82 630.66 694.37 695.83 696.73 eigval : 775.94 790.83 799.11 810.45 850.66 854.29 eigval : 867.46 875.49 877.64 880.83 883.68 886.17 eigval : 890.27 900.88 910.76 914.68 927.54 932.97 eigval : 940.71 942.67 943.87 952.57 960.60 970.11 eigval : 975.55 977.59 981.90 987.41 992.15 996.12 eigval : 1000.62 1006.36 1010.80 1025.14 1026.67 1032.25 eigval : 1038.48 1041.10 1041.69 1043.38 1046.51 1056.03 eigval : 1068.00 1087.73 1096.44 1115.03 1125.03 1138.04 eigval : 1141.67 1144.27 1146.07 1150.30 1158.69 1168.97 eigval : 1171.35 1171.45 1198.85 1213.01 1221.79 1230.76 eigval : 1243.26 1246.80 1248.78 1254.89 1256.96 1263.02 eigval : 1285.05 1285.68 1287.14 1300.93 1304.39 1307.38 eigval : 1315.79 1320.75 1328.18 1339.83 1344.67 1358.07 eigval : 1377.10 1379.62 1382.40 1386.70 1394.07 1394.68 eigval : 1401.21 1404.04 1407.03 1418.86 1419.98 1420.12 eigval : 1451.25 1454.95 1458.91 1460.63 1463.80 1464.94 eigval : 1466.39 1468.85 1470.11 1471.72 1475.65 1477.00 eigval : 1479.42 1481.44 1483.08 1484.66 1487.16 1488.50 eigval : 1491.36 1495.47 1501.01 1501.38 1507.46 1509.15 eigval : 1513.83 1514.94 1525.22 1577.52 1709.32 1712.17 eigval : 1713.48 2763.60 2777.78 2789.82 2791.25 2829.53 eigval : 2835.24 2848.57 2862.43 2900.16 2909.82 2939.76 eigval : 2950.94 2952.11 2960.90 2961.85 2964.42 2976.97 eigval : 2978.26 2985.61 2989.90 2992.22 2994.02 3002.71 eigval : 3013.72 3015.89 3017.32 3017.89 3021.97 3024.16 eigval : 3024.51 3026.09 3030.08 3031.57 3032.39 3032.76 eigval : 3033.72 3034.75 3035.25 3036.09 3036.41 3041.01 eigval : 3041.98 3048.24 3055.02 3088.32 3092.47 3095.51 eigval : 3112.49 3115.99 3119.12 3119.47 3372.22 3396.79 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6706120 -18.2483 ... ... ... ... 85 2.0000 -0.3927622 -10.6876 86 2.0000 -0.3872885 -10.5387 87 2.0000 -0.3832244 -10.4281 88 2.0000 -0.3824766 -10.4077 89 2.0000 -0.3777940 -10.2803 90 2.0000 -0.3758049 -10.2262 91 2.0000 -0.3651257 -9.9356 92 2.0000 -0.3381330 -9.2011 93 2.0000 -0.3340866 -9.0910 94 2.0000 -0.3153607 -8.5814 95 2.0000 -0.3124759 -8.5029 96 1.0000 -0.2512454 -6.8367 97 1.0000 -0.2474183 -6.7326 (HOMO) 98 -0.2021510 -5.5008 (LUMO) 99 -0.1900300 -5.1710 100 -0.1889219 -5.1408 101 -0.1869240 -5.0865 102 -0.1481849 -4.0323 103 -0.0546728 -1.4877 104 -0.0154210 -0.4196 105 0.0191565 0.5213 106 0.0352245 0.9585 107 0.0414334 1.1275 108 0.0559276 1.5219 ... ... ... 190 1.9785114 53.8380 ------------------------------------------------------------- HL-Gap 0.0452673 Eh 1.2318 eV Fermi-level -0.2533185 Eh -6.8931 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.282 27.286 7.758 2 6 C 3.867 0.029 20.049 6.367 3 6 C 3.817 0.001 20.555 6.453 4 7 N 3.519 -0.090 22.996 7.122 5 6 C 3.809 -0.006 20.683 6.474 6 6 C 3.920 0.036 19.910 6.342 7 7 N 2.671 -0.319 28.209 7.888 8 42 Mo 4.837 0.381 371.674 39.652 9 7 N 2.667 -0.318 28.179 7.884 10 6 C 3.840 0.034 19.972 6.358 11 6 C 3.853 0.003 20.485 6.437 12 1 H 0.923 0.017 2.781 2.608 13 1 H 0.922 0.016 2.788 2.611 14 1 H 0.924 0.056 2.249 2.345 15 1 H 0.923 0.031 2.578 2.511 16 1 H 0.924 0.020 2.729 2.584 17 1 H 0.922 0.017 2.774 2.605 18 1 H 0.924 0.060 2.201 2.320 19 1 H 0.923 0.029 2.596 2.520 20 1 H 0.924 0.031 2.578 2.511 21 1 H 0.923 0.025 2.659 2.550 22 1 H 0.924 0.064 2.154 2.295 23 1 H 0.923 0.032 2.561 2.503 24 6 C 2.845 -0.113 30.854 9.103 25 6 C 2.935 0.018 27.613 8.618 26 6 C 3.759 -0.113 22.706 6.793 27 6 C 3.810 -0.073 21.886 6.659 28 6 C 3.866 0.094 18.988 6.197 29 6 C 3.758 -0.110 22.660 6.787 30 6 C 3.767 -0.127 22.968 6.830 31 6 C 2.845 -0.108 30.708 9.082 32 6 C 2.935 0.017 27.637 8.622 33 6 C 3.759 -0.111 22.678 6.789 34 6 C 3.810 -0.075 21.924 6.665 35 6 C 3.845 0.098 18.935 6.190 36 6 C 3.760 -0.108 22.605 6.778 37 6 C 3.765 -0.116 22.768 6.801 38 6 C 2.845 -0.116 30.938 9.116 39 6 C 2.936 0.022 27.509 8.602 40 6 C 3.757 -0.107 22.592 6.777 41 6 C 3.811 -0.074 21.900 6.661 42 6 C 3.852 0.097 18.950 6.192 43 6 C 3.761 -0.109 22.632 6.782 44 6 C 3.764 -0.119 22.817 6.809 45 1 H 0.926 0.024 2.670 2.555 46 1 H 0.926 0.027 2.632 2.537 47 1 H 0.925 0.053 2.280 2.361 48 1 H 0.925 0.040 2.450 2.448 49 1 H 0.924 0.044 2.394 2.419 50 1 H 0.924 0.048 2.341 2.393 51 1 H 0.924 0.033 2.540 2.493 52 1 H 0.925 0.045 2.383 2.414 53 1 H 0.925 0.037 2.486 2.466 54 1 H 0.925 0.031 2.570 2.507 55 1 H 0.925 0.057 2.229 2.335 56 1 H 0.925 0.075 2.030 2.228 57 1 H 0.925 0.053 2.286 2.365 58 1 H 0.926 0.028 2.617 2.530 59 1 H 0.926 0.018 2.756 2.596 60 1 H 0.924 0.046 2.371 2.408 61 1 H 0.925 0.051 2.303 2.373 62 1 H 0.925 0.037 2.492 2.468 63 1 H 0.924 0.030 2.584 2.514 64 1 H 0.924 0.035 2.511 2.478 65 1 H 0.925 0.026 2.648 2.545 66 1 H 0.925 0.033 2.543 2.494 67 1 H 0.925 0.033 2.545 2.495 68 1 H 0.925 0.036 2.499 2.472 69 1 H 0.925 0.060 2.198 2.318 70 1 H 0.925 0.060 2.196 2.317 71 1 H 0.926 0.019 2.745 2.591 72 1 H 0.926 0.024 2.669 2.555 73 1 H 0.924 0.087 1.904 2.158 74 1 H 0.925 0.037 2.489 2.467 75 1 H 0.925 0.038 2.472 2.459 76 1 H 0.924 0.036 2.509 2.477 77 1 H 0.924 0.030 2.591 2.517 78 1 H 0.925 0.028 2.614 2.528 79 1 H 0.925 0.036 2.505 2.475 80 1 H 0.925 0.035 2.515 2.480 81 1 H 0.925 0.061 2.192 2.315 82 1 H 0.925 0.038 2.477 2.461 83 1 H 0.925 0.052 2.293 2.368 84 7 N 2.570 -0.511 33.672 8.618 85 1 H 0.863 0.161 1.329 1.805 86 1 H 0.860 0.131 1.534 1.940 Mol. C6AA /au·bohr⁶ : 66001.505416 Mol. C8AA /au·bohr⁸ : 1711636.325605 Mol. α(0) /au : 399.292514 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 3.271 -- 8 Mo 1.043 2 C 1.006 28 C 0.993 2 6 C 3.986 -- 1 N 1.006 3 C 0.985 20 H 0.955 21 H 0.941 3 6 C 3.975 -- 2 C 0.985 4 N 0.978 23 H 0.965 22 H 0.951 4 7 N 3.435 -- 11 C 0.981 3 C 0.978 5 C 0.976 8 Mo 0.358 5 6 C 3.967 -- 4 N 0.976 6 C 0.969 19 H 0.967 18 H 0.958 6 6 C 3.994 -- 7 N 1.025 5 C 0.969 16 H 0.956 17 H 0.936 7 7 N 3.102 -- 6 C 1.025 35 C 1.016 8 Mo 0.835 8 42 Mo 5.243 -- 1 N 1.043 84 N 1.003 9 N 0.908 7 N 0.835 4 N 0.358 9 7 N 3.178 -- 10 C 1.013 42 C 1.007 8 Mo 0.908 10 6 C 3.992 -- 9 N 1.013 11 C 0.985 12 H 0.953 13 H 0.947 11 6 C 3.978 -- 10 C 0.985 4 N 0.981 15 H 0.964 14 H 0.950 12 1 H 0.998 -- 10 C 0.953 13 1 H 0.998 -- 10 C 0.947 14 1 H 0.997 -- 11 C 0.950 15 1 H 0.997 -- 11 C 0.964 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.997 -- 6 C 0.936 18 1 H 0.996 -- 5 C 0.958 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.998 -- 2 C 0.955 21 1 H 0.998 -- 2 C 0.941 22 1 H 0.995 -- 3 C 0.951 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.982 -- 25 C 1.917 45 H 0.976 46 H 0.976 25 6 C 3.986 -- 24 C 1.917 26 C 1.025 27 C 1.015 26 6 C 3.996 -- 25 C 1.025 48 H 0.985 47 H 0.969 49 H 0.968 27 6 C 3.992 -- 25 C 1.015 51 H 0.963 50 H 0.956 28 C 0.934 28 6 C 3.979 -- 1 N 0.993 30 C 0.987 29 C 0.983 27 C 0.934 29 6 C 3.994 -- 52 H 0.983 28 C 0.983 54 H 0.981 53 H 0.980 30 6 C 3.986 -- 28 C 0.987 57 H 0.979 55 H 0.965 56 H 0.935 31 6 C 3.982 -- 32 C 1.896 59 H 0.976 58 H 0.969 32 6 C 3.983 -- 31 C 1.896 33 C 1.025 34 C 1.019 33 6 C 3.996 -- 32 C 1.025 62 H 0.985 61 H 0.970 60 H 0.970 34 6 C 3.987 -- 32 C 1.019 64 H 0.974 63 H 0.965 35 C 0.928 35 6 C 3.979 -- 7 N 1.016 37 C 0.989 36 C 0.971 34 C 0.928 36 6 C 3.992 -- 67 H 0.985 65 H 0.982 66 H 0.977 35 C 0.971 37 6 C 3.992 -- 35 C 0.989 68 H 0.983 69 H 0.956 70 H 0.954 38 6 C 3.982 -- 39 C 1.901 72 H 0.977 71 H 0.976 39 6 C 3.986 -- 38 C 1.901 40 C 1.026 41 C 1.020 40 6 C 3.986 -- 39 C 1.026 75 H 0.983 74 H 0.975 73 H 0.889 41 6 C 3.990 -- 39 C 1.020 76 H 0.972 77 H 0.963 42 C 0.928 42 6 C 3.976 -- 9 N 1.007 44 C 0.990 43 C 0.976 41 C 0.928 43 6 C 3.994 -- 79 H 0.985 78 H 0.985 80 H 0.982 42 C 0.976 44 6 C 3.991 -- 42 C 0.990 82 H 0.983 83 H 0.967 81 H 0.947 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.969 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.997 -- 27 C 0.956 51 1 H 0.999 -- 27 C 0.963 52 1 H 0.998 -- 29 C 0.983 53 1 H 0.998 -- 29 C 0.980 54 1 H 0.999 -- 29 C 0.981 55 1 H 0.996 -- 30 C 0.965 56 1 H 0.995 -- 30 C 0.935 57 1 H 0.996 -- 30 C 0.979 58 1 H 0.999 -- 31 C 0.969 59 1 H 0.999 -- 31 C 0.976 60 1 H 0.998 -- 33 C 0.970 61 1 H 0.997 -- 33 C 0.970 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.965 64 1 H 0.998 -- 34 C 0.974 65 1 H 0.999 -- 36 C 0.982 66 1 H 0.998 -- 36 C 0.977 67 1 H 0.998 -- 36 C 0.985 68 1 H 0.998 -- 37 C 0.983 69 1 H 0.996 -- 37 C 0.956 70 1 H 0.996 -- 37 C 0.954 71 1 H 0.999 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.977 73 1 H 0.991 -- 40 C 0.889 74 1 H 0.998 -- 40 C 0.975 75 1 H 0.998 -- 40 C 0.983 76 1 H 0.998 -- 41 C 0.972 77 1 H 0.999 -- 41 C 0.963 78 1 H 0.999 -- 43 C 0.985 79 1 H 0.998 -- 43 C 0.985 80 1 H 0.998 -- 43 C 0.982 81 1 H 0.996 -- 44 C 0.947 82 1 H 0.997 -- 44 C 0.983 83 1 H 0.997 -- 44 C 0.967 84 7 N 3.021 -- 8 Mo 1.003 86 H 0.928 85 H 0.911 85 1 H 0.968 -- 84 N 0.911 86 1 H 0.975 -- 84 N 0.928 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.308 -0.283 -1.306 full: 0.375 -1.120 -1.687 5.233 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 4.194 -4.987 21.126 19.716 22.981 -25.321 q+dip: -1.406 3.377 36.611 24.877 19.402 -35.205 full: -0.673 3.582 36.663 24.693 19.869 -35.990 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 543.7040336 center of mass at/Å : -4.0719573 -4.3757449 4.0427972 moments of inertia/u·Å² : 0.3468161E+04 0.4421764E+04 0.5498636E+04 rotational constants/cm⁻¹ : 0.4860683E-02 0.3812423E-02 0.3065784E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4508894 2 6 C 3 6 C 1.5270077 3 6 C 4 7 N 1.4552411 4 7 N 5 6 C 1.4619987 5 6 C 6 6 C 1.5402980 6 6 C 7 7 N 1.4410112 1 7 N 8 42 Mo 1.9806507 7 7 N 8 42 Mo 2.0599526 (max) 8 42 Mo 9 7 N 2.0526173 9 7 N 10 6 C 1.4529144 4 7 N 11 6 C 1.4540170 10 6 C 11 6 C 1.5258708 10 6 C 12 1 H 1.1027157 10 6 C 13 1 H 1.1054113 11 6 C 14 1 H 1.0947302 11 6 C 15 1 H 1.1032650 6 6 C 16 1 H 1.0968514 6 6 C 17 1 H 1.1047225 5 6 C 18 1 H 1.0910374 5 6 C 19 1 H 1.1002035 2 6 C 20 1 H 1.0961143 2 6 C 21 1 H 1.1041248 3 6 C 22 1 H 1.0930090 3 6 C 23 1 H 1.1017355 24 6 C 25 6 C 1.3260275 1 7 N 28 6 C 1.4565236 28 6 C 29 6 C 1.5420142 28 6 C 30 6 C 1.5310463 31 6 C 32 6 C 1.3269429 7 7 N 35 6 C 1.4435515 35 6 C 37 6 C 1.5309710 38 6 C 39 6 C 1.3268289 9 7 N 42 6 C 1.4561064 42 6 C 44 6 C 1.5306803 24 6 C 45 1 H 1.0778039 24 6 C 46 1 H 1.0765961 26 6 C 47 1 H 1.0873603 26 6 C 48 1 H 1.0875651 26 6 C 49 1 H 1.0909396 27 6 C 50 1 H 1.0936881 27 6 C 51 1 H 1.0926017 29 6 C 52 1 H 1.0862523 29 6 C 53 1 H 1.0881587 29 6 C 54 1 H 1.0867677 30 6 C 55 1 H 1.0868494 30 6 C 56 1 H 1.0876634 30 6 C 57 1 H 1.0868556 31 6 C 58 1 H 1.0767182 31 6 C 59 1 H 1.0784066 33 6 C 60 1 H 1.0906805 33 6 C 61 1 H 1.0877782 33 6 C 62 1 H 1.0876181 34 6 C 63 1 H 1.0924253 34 6 C 64 1 H 1.0910885 36 6 C 65 1 H 1.0871118 36 6 C 66 1 H 1.0880055 36 6 C 67 1 H 1.0877670 37 6 C 68 1 H 1.0888108 37 6 C 69 1 H 1.0852223 37 6 C 70 1 H 1.0879323 38 6 C 71 1 H 1.0779621 38 6 C 72 1 H 1.0771608 40 6 C 73 1 H 1.1043077 40 6 C 74 1 H 1.0900695 40 6 C 75 1 H 1.0876433 41 6 C 76 1 H 1.0912651 41 6 C 77 1 H 1.0929491 43 6 C 78 1 H 1.0868796 43 6 C 79 1 H 1.0873047 43 6 C 80 1 H 1.0882049 44 6 C 81 1 H 1.0814565 44 6 C 82 1 H 1.0881807 44 6 C 83 1 H 1.0864544 8 42 Mo 84 7 N 2.0131236 84 7 N 85 1 H 1.0123571 (min) 84 7 N 86 1 H 1.0137587 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0900476 1.1054113 1.0765961 6 C 6 C 10 1.4707688 1.5420142 1.3260275 1 H 7 N 2 1.0130579 1.0137587 1.0123571 6 C 7 N 9 1.4524726 1.4619987 1.4410112 7 N 42 Mo 4 2.0265861 2.0599526 1.9806507 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 26.23 30.14 33.57 39.36 45.53 53.91 eigval : 59.88 61.04 72.47 88.92 93.24 100.82 eigval : 105.55 115.66 119.52 125.40 127.48 144.75 eigval : 152.94 157.87 160.69 162.96 177.73 189.59 eigval : 192.06 199.77 204.40 210.09 217.49 222.48 eigval : 229.89 233.07 241.84 251.68 255.51 264.70 eigval : 269.24 275.77 282.80 293.77 303.28 311.51 eigval : 319.84 332.72 339.90 345.46 360.22 370.52 eigval : 378.85 382.37 396.95 402.65 405.45 412.80 eigval : 416.18 418.76 420.85 436.31 445.12 450.37 eigval : 457.44 459.54 466.16 473.42 502.85 510.53 eigval : 515.70 535.02 548.19 554.39 566.21 576.58 eigval : 592.53 602.82 630.66 694.37 695.83 696.73 eigval : 775.94 790.83 799.11 810.45 850.66 854.29 eigval : 867.46 875.49 877.64 880.83 883.68 886.17 eigval : 890.27 900.88 910.76 914.68 927.54 932.97 eigval : 940.71 942.67 943.87 952.57 960.60 970.11 eigval : 975.55 977.59 981.90 987.41 992.15 996.12 eigval : 1000.62 1006.36 1010.80 1025.14 1026.67 1032.25 eigval : 1038.48 1041.10 1041.69 1043.38 1046.51 1056.03 eigval : 1068.00 1087.73 1096.44 1115.03 1125.03 1138.04 eigval : 1141.67 1144.27 1146.07 1150.30 1158.69 1168.97 eigval : 1171.35 1171.45 1198.85 1213.01 1221.79 1230.76 eigval : 1243.26 1246.80 1248.78 1254.89 1256.96 1263.02 eigval : 1285.05 1285.68 1287.14 1300.93 1304.39 1307.38 eigval : 1315.79 1320.75 1328.18 1339.83 1344.67 1358.07 eigval : 1377.10 1379.62 1382.40 1386.70 1394.07 1394.68 eigval : 1401.21 1404.04 1407.03 1418.86 1419.98 1420.12 eigval : 1451.25 1454.95 1458.91 1460.63 1463.80 1464.94 eigval : 1466.39 1468.85 1470.11 1471.72 1475.65 1477.00 eigval : 1479.42 1481.44 1483.08 1484.66 1487.16 1488.50 eigval : 1491.36 1495.47 1501.01 1501.38 1507.46 1509.15 eigval : 1513.83 1514.94 1525.22 1577.52 1709.32 1712.17 eigval : 1713.48 2763.60 2777.78 2789.82 2791.25 2829.53 eigval : 2835.24 2848.57 2862.43 2900.16 2909.82 2939.76 eigval : 2950.94 2952.11 2960.90 2961.85 2964.42 2976.97 eigval : 2978.26 2985.61 2989.90 2992.22 2994.02 3002.71 eigval : 3013.72 3015.89 3017.32 3017.89 3021.97 3024.16 eigval : 3024.51 3026.09 3030.08 3031.57 3032.39 3032.76 eigval : 3033.72 3034.75 3035.25 3036.09 3036.41 3041.01 eigval : 3041.98 3048.24 3055.02 3088.32 3092.47 3095.51 eigval : 3112.49 3115.99 3119.12 3119.47 3372.22 3396.79 reduced masses (amu) 1: 16.58 2: 17.97 3: 22.43 4: 13.68 5: 14.30 6: 24.39 7: 10.74 8: 10.70 9: 12.86 10: 11.52 11: 10.87 12: 10.23 13: 11.53 14: 10.95 15: 13.65 16: 12.68 17: 9.93 18: 9.03 19: 16.83 20: 9.72 21: 7.75 22: 5.49 23: 7.67 24: 14.84 25: 20.58 26: 9.17 27: 11.65 28: 6.44 29: 15.95 30: 19.96 31: 10.46 32: 17.88 33: 8.61 34: 7.92 35: 21.90 36: 4.32 37: 28.10 38: 9.73 39: 22.84 40: 8.82 41: 15.97 42: 6.72 43: 13.28 44: 10.66 45: 7.67 46: 8.18 47: 2.32 48: 11.34 49: 14.53 50: 8.63 51: 11.46 52: 13.98 53: 10.91 54: 10.01 55: 8.61 56: 8.04 57: 8.53 58: 8.63 59: 8.57 60: 7.61 61: 8.87 62: 8.29 63: 9.33 64: 12.55 65: 12.85 66: 8.54 67: 8.70 68: 9.29 69: 9.00 70: 9.57 71: 8.50 72: 9.35 73: 10.00 74: 9.71 75: 10.61 76: 9.07 77: 8.86 78: 9.87 79: 8.99 80: 9.05 81: 4.32 82: 3.17 83: 3.08 84: 3.21 85: 7.13 86: 8.71 87: 8.13 88: 8.61 89: 6.98 90: 6.55 91: 7.74 92: 4.06 93: 4.41 94: 6.23 95: 7.92 96: 4.85 97: 6.47 98: 8.42 99: 6.91 100: 7.23 101: 6.16 102: 5.93 103: 7.01 104: 5.74 105: 5.51 106: 7.70 107: 6.51 108: 6.98 109: 6.27 110: 5.23 111: 6.51 112: 6.16 113: 6.54 114: 4.73 115: 5.72 116: 5.61 117: 4.61 118: 5.57 119: 4.77 120: 4.70 121: 5.32 122: 5.18 123: 5.83 124: 4.60 125: 7.28 126: 7.47 127: 9.42 128: 9.32 129: 9.11 130: 8.90 131: 5.36 132: 4.94 133: 6.71 134: 6.76 135: 7.12 136: 8.24 137: 6.59 138: 7.43 139: 7.98 140: 7.59 141: 7.11 142: 5.31 143: 4.54 144: 4.68 145: 7.02 146: 6.51 147: 7.66 148: 4.40 149: 7.30 150: 6.46 151: 6.10 152: 6.24 153: 6.98 154: 5.35 155: 5.60 156: 6.21 157: 4.00 158: 3.99 159: 3.69 160: 4.31 161: 3.65 162: 4.00 163: 3.26 164: 3.33 165: 3.22 166: 3.30 167: 3.02 168: 3.09 169: 2.98 170: 2.96 171: 2.96 172: 2.35 173: 2.50 174: 2.56 175: 1.89 176: 1.74 177: 1.82 178: 1.71 179: 1.80 180: 1.80 181: 1.76 182: 1.88 183: 1.89 184: 1.86 185: 1.72 186: 1.57 187: 1.67 188: 1.71 189: 1.79 190: 1.79 191: 1.79 192: 1.71 193: 1.66 194: 1.63 195: 1.72 196: 1.68 197: 1.60 198: 1.61 199: 1.59 200: 1.63 201: 1.65 202: 2.08 203: 11.22 204: 11.24 205: 11.25 206: 1.86 207: 1.75 208: 1.72 209: 1.76 210: 1.57 211: 1.66 212: 1.71 213: 1.72 214: 1.63 215: 1.63 216: 1.70 217: 1.85 218: 1.94 219: 1.88 220: 1.57 221: 1.67 222: 1.62 223: 1.58 224: 1.72 225: 1.79 226: 1.80 227: 1.72 228: 1.72 229: 1.76 230: 1.87 231: 1.81 232: 1.85 233: 1.85 234: 1.93 235: 1.73 236: 1.66 237: 1.76 238: 1.85 239: 1.70 240: 1.44 241: 1.54 242: 1.81 243: 1.80 244: 1.56 245: 1.42 246: 1.66 247: 1.52 248: 1.50 249: 1.69 250: 1.61 251: 1.54 252: 1.58 253: 2.01 254: 1.73 255: 1.98 256: 2.02 257: 1.77 258: 1.83 IR intensities (km·mol⁻¹) 1: 0.20 2: 0.07 3: 0.06 4: 0.01 5: 0.15 6: 0.03 7: 0.12 8: 0.43 9: 0.13 10: 0.06 11: 0.15 12: 1.04 13: 0.24 14: 0.07 15: 0.82 16: 0.49 17: 2.80 18: 1.38 19: 0.58 20: 0.92 21: 1.53 22: 0.76 23: 0.08 24: 0.82 25: 2.11 26: 1.14 27: 0.69 28: 0.75 29: 2.11 30: 9.89 31: 2.92 32: 14.79 33: 9.25 34: 5.24 35: 14.26 36: 4.11 37: 26.51 38: 2.62 39: 15.22 40: 5.13 41: 7.86 42: 5.66 43: 3.84 44: 1.04 45: 1.63 46: 4.25 47: 0.47 48: 8.96 49: 14.05 50: 5.36 51: 18.67 52: 52.03 53: 42.80 54: 7.27 55: 9.02 56: 0.99 57: 7.14 58: 12.38 59: 23.32 60: 3.94 61: 2.74 62: 1.61 63: 1.30 64: 51.50 65: 48.74 66: 4.40 67: 1.27 68: 14.48 69: 18.72 70: 12.68 71: 49.52 72: 25.78 73: 9.01 74: 21.67 75: 24.26 76: 9.61 77: 9.48 78: 14.88 79: 17.50 80: 1.57 81: 75.18 82: 1.78 83: 0.81 84: 1.51 85: 25.61 86: 18.88 87: 29.50 88: 7.03 89: 53.55 90: 53.15 91: 10.31 92: 18.68 93: 42.99 94: 12.08 95: 7.35 96: 16.32 97: 1.95 98: 8.75 99: 7.16 100: 14.66 101: 6.57 102: 7.77 103: 21.24 104: 24.81 105: 21.80 106: 13.85 107: 19.73 108: 21.20 109: 31.70 110: 4.14 111: 16.50 112: 11.98 113: 7.47 114: 2.51 115: 6.18 116: 17.30 117: 9.35 118: 1.82 119: 5.50 120: 2.51 121: 1.93 122: 5.70 123: 6.94 124: 2.33 125: 9.40 126: 10.16 127: 23.61 128: 5.05 129: 29.53 130: 33.94 131: 34.89 132: 75.79 133: 48.47 134: 69.77 135: 25.86 136: 50.96 137: 9.94 138: 75.52 139:229.91 140:164.81 141: 21.90 142: 34.13 143: 13.69 144: 5.23 145: 22.66 146: 62.91 147: 90.93 148: 1.56 149: 53.62 150: 50.93 151: 7.71 152: 8.22 153: 8.14 154: 49.21 155: 38.54 156: 18.17 157: 43.95 158: 2.67 159: 3.75 160: 10.61 161: 20.52 162: 12.44 163: 7.66 164: 3.49 165: 1.53 166: 1.52 167: 9.50 168: 6.17 169: 1.69 170: 4.90 171: 3.73 172: 16.88 173: 19.59 174: 13.03 175: 1.03 176: 1.20 177: 1.33 178: 0.46 179: 3.18 180: 0.30 181: 1.62 182: 1.83 183: 0.82 184: 1.15 185: 0.71 186: 5.07 187: 1.18 188: 4.75 189: 1.67 190: 4.65 191: 2.25 192: 4.20 193: 2.65 194: 3.34 195: 1.45 196: 4.26 197: 0.73 198: 0.73 199: 0.54 200: 1.85 201: 6.38 202: 8.50 203: 39.30 204: 73.43 205: 44.57 206: 85.94 207: 77.81 208: 6.87 209: 92.18 210: 57.51 211:250.42 212:124.10 213:171.82 214:137.22 215:102.57 216: 42.66 217: 65.54 218: 50.86 219: 47.88 220: 51.26 221: 39.52 222: 85.44 223: 51.16 224: 23.60 225: 43.48 226: 56.63 227: 65.55 228: 79.10 229: 56.43 230: 61.62 231: 63.36 232: 73.40 233: 15.28 234: 84.56 235:113.68 236: 17.37 237: 26.47 238: 49.73 239: 39.98 240:118.68 241: 39.23 242: 85.27 243: 19.79 244: 27.12 245: 55.87 246: 40.34 247: 24.60 248: 54.22 249: 19.76 250: 58.49 251: 63.26 252: 62.75 253: 91.92 254: 2.07 255: 77.96 256: 73.25 257: 19.66 258: 7.50 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 252 : : # 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 26.23 -1.81741 ( 7.04%) -1.24758 ( 92.96%) -1.28772 2 30.14 -1.73532 ( 11.66%) -1.20648 ( 88.34%) -1.26815 3 33.57 -1.67157 ( 16.89%) -1.17455 ( 83.11%) -1.25848 4 39.36 -1.57755 ( 27.74%) -1.12742 ( 72.26%) -1.25230 5 45.53 -1.49156 ( 40.74%) -1.08428 ( 59.26%) -1.25021 6 53.91 -1.39189 ( 57.48%) -1.03421 ( 42.52%) -1.23980 7 59.88 -1.33013 ( 67.28%) -1.00313 ( 32.72%) -1.22314 8 61.04 -1.31878 ( 68.96%) -0.99742 ( 31.04%) -1.21902 9 72.47 -1.21799 ( 81.52%) -0.94659 ( 18.48%) -1.16785 10 88.92 -1.09829 ( 90.91%) -0.88599 ( 9.09%) -1.07900 11 93.24 -1.07066 ( 92.36%) -0.87195 ( 7.64%) -1.05548 12 100.82 -1.02513 ( 94.30%) -0.84877 ( 5.70%) -1.01507 13 105.55 -0.99853 ( 95.21%) -0.83519 ( 4.79%) -0.99070 14 115.66 -0.94562 ( 96.63%) -0.80810 ( 3.37%) -0.94098 15 119.52 -0.92669 ( 97.03%) -0.79838 ( 2.97%) -0.92288 16 125.40 -0.89904 ( 97.53%) -0.78415 ( 2.47%) -0.89620 17 127.48 -0.88958 ( 97.69%) -0.77927 ( 2.31%) -0.88703 18 144.75 -0.81697 ( 98.60%) -0.74165 ( 1.40%) -0.81591 19 152.94 -0.78573 ( 98.87%) -0.72534 ( 1.13%) -0.78505 20 157.87 -0.76777 ( 99.00%) -0.71593 ( 1.00%) -0.76725 21 160.69 -0.75780 ( 99.07%) -0.71070 ( 0.93%) -0.75736 22 162.96 -0.74988 ( 99.12%) -0.70654 ( 0.88%) -0.74950 23 177.73 -0.70130 ( 99.38%) -0.68084 ( 0.62%) -0.70117 24 189.59 -0.66541 ( 99.52%) -0.66169 ( 0.48%) -0.66539 25 192.06 -0.65826 ( 99.54%) -0.65786 ( 0.46%) -0.65826 26 199.77 -0.63660 ( 99.61%) -0.64620 ( 0.39%) -0.63664 27 204.40 -0.62406 ( 99.64%) -0.63942 ( 0.36%) -0.62411 28 210.09 -0.60909 ( 99.68%) -0.63129 ( 0.32%) -0.60916 29 217.49 -0.59031 ( 99.72%) -0.62104 ( 0.28%) -0.59040 30 222.48 -0.57806 ( 99.75%) -0.61431 ( 0.25%) -0.57815 31 229.89 -0.56046 ( 99.78%) -0.60461 ( 0.22%) -0.56056 32 233.07 -0.55312 ( 99.79%) -0.60054 ( 0.21%) -0.55322 33 241.84 -0.53348 ( 99.82%) -0.58959 ( 0.18%) -0.53358 34 251.68 -0.51245 ( 99.84%) -0.57778 ( 0.16%) -0.51255 35 255.51 -0.50454 ( 99.85%) -0.57330 ( 0.15%) -0.50464 36 264.70 -0.48615 ( 99.87%) -0.56283 ( 0.13%) -0.48624 37 269.24 -0.47736 ( 99.88%) -0.55780 ( 0.12%) -0.47746 38 275.77 -0.46505 ( 99.89%) -0.55070 ( 0.11%) -0.46514 39 282.80 -0.45219 ( 99.90%) -0.54324 ( 0.10%) -0.45228 40 293.77 -0.43295 ( 99.92%) -0.53197 ( 0.08%) -0.43304 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.298E+17 24153.156 149.280 148.166 ROT 0.222E+08 888.752 2.981 36.595 INT 0.660E+24 25041.908 152.261 184.761 TR 0.123E+29 1481.254 4.968 44.745 TOT 26523.1623 157.2288 229.5057 960.2517 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.422673E-01 0.794850E+00 0.109046E+00 0.685804E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -100.895192359191 Eh :: ::.................................................:: :: total energy -101.580996818914 Eh :: :: zero point energy 0.752582661454 Eh :: :: G(RRHO) w/o ZPVE -0.066778201731 Eh :: :: G(RRHO) contrib. 0.685804459723 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -101.580996818914 Eh | | TOTAL ENTHALPY -100.786146807908 Eh | | TOTAL FREE ENERGY -100.895192359191 Eh | | GRADIENT NORM 0.000579542970 Eh/α | | HOMO-LUMO GAP 1.231784980418 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:43:22.088 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 22.960 sec * cpu-time: 0 d, 0 h, 2 min, 16.511 sec * ratio c/w: 5.946 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.183 sec * cpu-time: 0 d, 0 h, 0 min, 0.730 sec * ratio c/w: 3.994 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.238 sec * cpu-time: 0 d, 0 h, 0 min, 24.827 sec * ratio c/w: 3.980 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 16.322 sec * cpu-time: 0 d, 0 h, 1 min, 49.848 sec * ratio c/w: 6.730 speedup