----------------------------------------------------------- | ===================== | | 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 09:44:13.124 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node312 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 128 1 fragment masses (1/2) : 847.02 1.01 CMA distance (Bohr) : 8.800 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 297 : : # atomic orbitals 296 : : # shells 184 : : # electrons 312 : : 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 -173.5182859 -0.173518E+03 0.113E-04 1.99 0.0 T 2 -173.5182859 0.402139E-09 0.188E-04 1.99 46.8 T 3 -173.5182859 -0.851884E-09 0.470E-05 1.99 187.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7842653 -21.3409 ... ... ... ... 151 2.0000 -0.4332512 -11.7894 152 2.0000 -0.4287479 -11.6668 153 2.0000 -0.4056297 -11.0377 154 2.0000 -0.3905059 -10.6262 155 2.0000 -0.3814972 -10.3811 156 1.0000 -0.3469094 -9.4399 157 1.0000 -0.3313098 -9.0154 (HOMO) 158 -0.2580179 -7.0210 (LUMO) 159 -0.2555600 -6.9541 160 -0.2511997 -6.8355 161 -0.2471446 -6.7251 162 -0.2395076 -6.5173 ... ... ... 296 2.1490580 58.4788 ------------------------------------------------------------- HL-Gap 0.0732919 Eh 1.9944 eV Fermi-level -0.3294335 Eh -8.9643 eV transition dipole moment (au) for excitation: 156 157 X Y Z 0.0965 -0.1118 0.3105 total (au/Debye): 0.344 0.874 dE (eV) : 0.424 oscillator strength : 0.17386E-02 SCC (total) 0 d, 0 h, 0 min, 0.288 sec SCC setup ... 0 min, 0.005 sec ( 1.773%) Dispersion ... 0 min, 0.005 sec ( 1.816%) classical contributions ... 0 min, 0.001 sec ( 0.242%) integral evaluation ... 0 min, 0.020 sec ( 7.072%) iterations ... 0 min, 0.064 sec ( 22.386%) molecular gradient ... 0 min, 0.121 sec ( 42.156%) printout ... 0 min, 0.071 sec ( 24.533%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.617558329426 Eh :: :: total w/o Gsasa/hb -171.572680901763 Eh :: :: gradient norm 0.095884579828 Eh/a0 :: :: HOMO-LUMO gap 1.994374169917 eV :: ::.................................................:: :: SCC energy -173.518285924351 Eh :: :: -> isotropic ES 0.302841754802 Eh :: :: -> anisotropic ES 0.005573232071 Eh :: :: -> anisotropic XC 0.070965446296 Eh :: :: -> dispersion -0.161127959532 Eh :: :: -> Gsolv -0.099107827300 Eh :: :: -> Gelec -0.054230399637 Eh :: :: -> Gsasa -0.049401307535 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.891233312392 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999988593682 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 387 : : ANC micro-cycles 20 : : degrees of freedom 381 : :.................................................: : 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 1.0842735215783350E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010873 0.010900 0.010917 0.011003 0.011036 0.011154 0.011191 0.011226 0.011313 0.011353 0.011413 Highest eigenvalues 1.989106 1.989534 2.082804 2.408477 2.418555 2.420455 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -173.5182859 -0.173518E+03 0.433E-05 1.99 0.0 T 2 -173.5182859 0.565024E-10 0.540E-05 1.99 163.0 T 3 -173.5182859 -0.140375E-09 0.274E-05 1.99 321.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.157 sec * total energy : -171.6175583 Eh change -0.3265654E-10 Eh gradient norm : 0.0958844 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3403923 α lambda -0.1836638E-01 maximum displ.: 0.0748063 α in ANC's #149, #148, #44, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -173.6118112 -0.173612E+03 0.177E-01 2.21 0.0 T 2 -173.6119634 -0.152226E-03 0.196E-01 2.22 1.0 T 3 -173.6121028 -0.139366E-03 0.101E-01 2.21 1.0 T 4 -173.6120888 0.139211E-04 0.508E-02 2.21 1.0 T 5 -173.6121284 -0.395632E-04 0.292E-02 2.22 1.0 T 6 -173.6121340 -0.559707E-05 0.797E-03 2.22 1.1 T 7 -173.6121347 -0.733939E-06 0.534E-03 2.21 1.6 T 8 -173.6121352 -0.435215E-06 0.317E-03 2.22 2.8 T 9 -173.6121352 -0.411070E-07 0.151E-03 2.22 5.8 T 10 -173.6121353 -0.668694E-07 0.480E-04 2.21 18.3 T 11 -173.6121353 -0.439965E-08 0.571E-04 2.21 15.4 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.121 sec * total energy : -171.6297321 Eh change -0.1217377E-01 Eh gradient norm : 0.0350979 Eh/α predicted -0.1024915E-01 ( -15.81%) displ. norm : 0.3514754 α lambda -0.4923675E-02 maximum displ.: 0.0960537 α in ANC's #30, #37, #45, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -173.6561726 -0.173656E+03 0.827E-02 2.26 0.0 T 2 -173.6562479 -0.753572E-04 0.864E-02 2.25 1.0 T 3 -173.6562817 -0.337844E-04 0.505E-02 2.25 1.0 T 4 -173.6562895 -0.780520E-05 0.196E-02 2.26 1.0 T 5 -173.6562917 -0.219802E-05 0.147E-02 2.25 1.0 T 6 -173.6562937 -0.197656E-05 0.364E-03 2.25 2.4 T 7 -173.6562938 -0.116784E-06 0.241E-03 2.25 3.7 T 8 -173.6562939 -0.119349E-06 0.110E-03 2.25 8.0 T 9 -173.6562939 -0.258396E-08 0.877E-04 2.25 10.0 T 10 -173.6562939 -0.852478E-08 0.325E-04 2.25 27.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.121 sec * total energy : -171.6327662 Eh change -0.3034085E-02 Eh gradient norm : 0.0129347 Eh/α predicted -0.2771022E-02 ( -8.67%) displ. norm : 0.2842774 α lambda -0.1267118E-02 maximum displ.: 0.0967909 α in ANC's #30, #37, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -173.6620064 -0.173662E+03 0.445E-02 2.25 0.0 T 2 -173.6620249 -0.185027E-04 0.562E-02 2.25 1.0 T 3 -173.6620423 -0.173962E-04 0.226E-02 2.25 1.0 T 4 -173.6620434 -0.109698E-05 0.129E-02 2.25 1.0 T 5 -173.6620439 -0.493415E-06 0.112E-02 2.25 1.0 T 6 -173.6620445 -0.652176E-06 0.157E-03 2.25 5.6 T 7 -173.6620446 -0.388019E-07 0.151E-03 2.25 5.8 T 8 -173.6620446 -0.186842E-07 0.743E-04 2.25 11.9 T 9 -173.6620446 -0.212157E-08 0.307E-04 2.25 28.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.121 sec * total energy : -171.6336792 Eh change -0.9129873E-03 Eh gradient norm : 0.0081482 Eh/α predicted -0.6848034E-03 ( -24.99%) displ. norm : 0.3434229 α lambda -0.8746044E-03 maximum displ.: 0.1221926 α in ANC's #30, #14, #37, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -173.6592427 -0.173659E+03 0.535E-02 2.23 0.0 T 2 -173.6592412 0.145381E-05 0.729E-02 2.23 1.0 T 3 -173.6592728 -0.315520E-04 0.236E-02 2.23 1.0 T 4 -173.6592738 -0.994132E-06 0.128E-02 2.23 1.0 T 5 -173.6592748 -0.100525E-05 0.917E-03 2.23 1.0 T 6 -173.6592752 -0.476262E-06 0.243E-03 2.23 3.6 T 7 -173.6592754 -0.159795E-06 0.165E-03 2.23 5.3 T 8 -173.6592754 -0.144625E-07 0.789E-04 2.23 11.2 T 9 -173.6592754 -0.146291E-07 0.515E-04 2.23 17.1 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.121 sec * total energy : -171.6342781 Eh change -0.5989141E-03 Eh gradient norm : 0.0076187 Eh/α predicted -0.4888807E-03 ( -18.37%) displ. norm : 0.2843552 α lambda -0.4375638E-03 maximum displ.: 0.1176966 α in ANC's #14, #30, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -173.6567713 -0.173657E+03 0.317E-02 2.23 0.0 T 2 -173.6567722 -0.882788E-06 0.361E-02 2.23 1.0 T 3 -173.6567789 -0.671106E-05 0.173E-02 2.23 1.0 T 4 -173.6567796 -0.748872E-06 0.843E-03 2.23 1.0 T 5 -173.6567800 -0.380415E-06 0.568E-03 2.23 1.6 T 6 -173.6567802 -0.146773E-06 0.129E-03 2.23 6.8 T 7 -173.6567802 -0.190262E-07 0.993E-04 2.23 8.9 T 8 -173.6567802 -0.401869E-08 0.516E-04 2.23 17.1 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.121 sec * total energy : -171.6345936 Eh change -0.3155163E-03 Eh gradient norm : 0.0065836 Eh/α predicted -0.2364854E-03 ( -25.05%) displ. norm : 0.2870611 α lambda -0.3294562E-03 maximum displ.: 0.1332331 α in ANC's #14, #12, #30, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -173.6556311 -0.173656E+03 0.307E-02 2.23 0.0 T 2 -173.6556315 -0.439152E-06 0.299E-02 2.23 1.0 T 3 -173.6556343 -0.282467E-05 0.198E-02 2.23 1.0 T 4 -173.6556353 -0.993910E-06 0.451E-03 2.23 2.0 T 5 -173.6556357 -0.349645E-06 0.423E-03 2.23 2.1 T 6 -173.6556358 -0.167345E-06 0.144E-03 2.23 6.1 T 7 -173.6556359 -0.315412E-07 0.552E-04 2.23 16.0 T 8 -173.6556359 -0.589111E-08 0.388E-04 2.23 22.7 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.121 sec * total energy : -171.6348326 Eh change -0.2390323E-03 Eh gradient norm : 0.0049790 Eh/α predicted -0.1783035E-03 ( -25.41%) displ. norm : 0.2739570 α lambda -0.2477393E-03 maximum displ.: 0.1344979 α in ANC's #14, #12, #24, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -173.6568971 -0.173657E+03 0.276E-02 2.24 0.0 T 2 -173.6568970 0.182195E-06 0.260E-02 2.24 1.0 T 3 -173.6568994 -0.240045E-05 0.192E-02 2.24 1.0 T 4 -173.6568992 0.118759E-06 0.505E-03 2.24 1.7 T 5 -173.6569007 -0.145332E-05 0.453E-03 2.24 1.9 T 6 -173.6569009 -0.183951E-06 0.117E-03 2.24 7.5 T 7 -173.6569010 -0.752071E-07 0.580E-04 2.24 15.2 T 8 -173.6569010 -0.286158E-08 0.415E-04 2.24 21.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.120 sec * total energy : -171.6350101 Eh change -0.1774332E-03 Eh gradient norm : 0.0040389 Eh/α predicted -0.1331673E-03 ( -24.95%) displ. norm : 0.2497605 α lambda -0.1725513E-03 maximum displ.: 0.1204545 α in ANC's #14, #12, #24, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -173.6583390 -0.173658E+03 0.264E-02 2.24 0.0 T 2 -173.6583381 0.849354E-06 0.274E-02 2.24 1.0 T 3 -173.6583412 -0.304485E-05 0.163E-02 2.24 1.0 T 4 -173.6583409 0.254519E-06 0.441E-03 2.24 2.0 T 5 -173.6583418 -0.920071E-06 0.440E-03 2.24 2.0 T 6 -173.6583420 -0.146789E-06 0.110E-03 2.24 8.0 T 7 -173.6583420 -0.420817E-07 0.735E-04 2.24 12.0 T 8 -173.6583420 -0.339776E-08 0.344E-04 2.24 25.6 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.121 sec * total energy : -171.6351349 Eh change -0.1248009E-03 Eh gradient norm : 0.0037382 Eh/α predicted -0.9166020E-04 ( -26.55%) displ. norm : 0.2397137 α lambda -0.1435978E-03 maximum displ.: 0.1177693 α in ANC's #12, #14, #24, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -173.6605416 -0.173661E+03 0.262E-02 2.24 0.0 T 2 -173.6605395 0.207461E-05 0.297E-02 2.24 1.0 T 3 -173.6605432 -0.363976E-05 0.155E-02 2.24 1.0 T 4 -173.6605435 -0.319762E-06 0.563E-03 2.24 1.6 T 5 -173.6605440 -0.514515E-06 0.228E-03 2.24 3.9 T 6 -173.6605440 -0.426058E-08 0.113E-03 2.24 7.8 T 7 -173.6605440 -0.308602E-07 0.662E-04 2.24 13.3 T 8 -173.6605440 -0.926747E-09 0.348E-04 2.24 25.3 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.121 sec * total energy : -171.6352331 Eh change -0.9825934E-04 Eh gradient norm : 0.0041541 Eh/α predicted -0.7592506E-04 ( -22.73%) displ. norm : 0.2493203 α lambda -0.1198645E-03 maximum displ.: 0.1222160 α in ANC's #12, #14, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -173.6602535 -0.173660E+03 0.255E-02 2.24 0.0 T 2 -173.6602538 -0.232691E-06 0.219E-02 2.24 1.0 T 3 -173.6602541 -0.383106E-06 0.188E-02 2.24 1.0 T 4 -173.6602550 -0.818254E-06 0.316E-03 2.24 2.8 T 5 -173.6602552 -0.226712E-06 0.314E-03 2.24 2.8 T 6 -173.6602552 -0.655055E-07 0.633E-04 2.24 13.9 T 7 -173.6602552 -0.386288E-08 0.462E-04 2.24 19.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.120 sec * total energy : -171.6353135 Eh change -0.8035849E-04 Eh gradient norm : 0.0032270 Eh/α predicted -0.6365961E-04 ( -20.78%) displ. norm : 0.2070146 α lambda -0.9178923E-04 maximum displ.: 0.1000323 α in ANC's #12, #16, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -173.6603651 -0.173660E+03 0.201E-02 2.23 0.0 T 2 -173.6603651 0.457315E-07 0.154E-02 2.23 1.0 T 3 -173.6603643 0.759753E-06 0.176E-02 2.23 1.0 T 4 -173.6603658 -0.149543E-05 0.306E-03 2.23 2.9 T 5 -173.6603662 -0.428904E-06 0.153E-03 2.23 5.7 T 6 -173.6603663 -0.246324E-07 0.858E-04 2.23 10.3 T 7 -173.6603663 -0.869883E-08 0.392E-04 2.23 22.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.121 sec * total energy : -171.6353801 Eh change -0.6664368E-04 Eh gradient norm : 0.0028661 Eh/α predicted -0.4786247E-04 ( -28.18%) displ. norm : 0.1990469 α lambda -0.7729534E-04 maximum displ.: 0.0916727 α in ANC's #12, #16, #14, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -173.6596637 -0.173660E+03 0.183E-02 2.23 0.0 T 2 -173.6596632 0.565550E-06 0.166E-02 2.23 1.0 T 3 -173.6596640 -0.829985E-06 0.131E-02 2.23 1.0 T 4 -173.6596645 -0.554839E-06 0.333E-03 2.23 2.6 T 5 -173.6596649 -0.346491E-06 0.172E-03 2.23 5.1 T 6 -173.6596649 -0.412112E-08 0.826E-04 2.23 10.7 T 7 -173.6596649 -0.156853E-07 0.373E-04 2.23 23.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.121 sec * total energy : -171.6354351 Eh change -0.5496829E-04 Eh gradient norm : 0.0024356 Eh/α predicted -0.4018179E-04 ( -26.90%) displ. norm : 0.1660163 α lambda -0.5219422E-04 maximum displ.: 0.0716267 α in ANC's #12, #16, #14, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -173.6592676 -0.173659E+03 0.140E-02 2.22 0.0 T 2 -173.6592670 0.636365E-06 0.147E-02 2.22 1.0 T 3 -173.6592682 -0.120900E-05 0.874E-03 2.22 1.0 T 4 -173.6592682 0.231801E-07 0.292E-03 2.22 3.0 T 5 -173.6592685 -0.311404E-06 0.147E-03 2.22 6.0 T 6 -173.6592685 -0.127216E-07 0.647E-04 2.22 13.6 T 7 -173.6592685 -0.561846E-08 0.304E-04 2.22 28.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.120 sec * total energy : -171.6354729 Eh change -0.3782133E-04 Eh gradient norm : 0.0022526 Eh/α predicted -0.2681828E-04 ( -29.09%) displ. norm : 0.1687708 α lambda -0.4472005E-04 maximum displ.: 0.0689369 α in ANC's #12, #16, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -173.6590818 -0.173659E+03 0.134E-02 2.22 0.0 T 2 -173.6590816 0.172074E-06 0.130E-02 2.22 1.0 T 3 -173.6590822 -0.589543E-06 0.893E-03 2.22 1.0 T 4 -173.6590825 -0.238033E-06 0.258E-03 2.22 3.4 T 5 -173.6590826 -0.810094E-07 0.149E-03 2.22 5.9 T 6 -173.6590826 -0.114025E-07 0.544E-04 2.22 16.2 T 7 -173.6590826 -0.314932E-08 0.287E-04 2.22 30.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.121 sec * total energy : -171.6355058 Eh change -0.3283463E-04 Eh gradient norm : 0.0021886 Eh/α predicted -0.2299739E-04 ( -29.96%) displ. norm : 0.1718265 α lambda -0.4303913E-04 maximum displ.: 0.0629431 α in ANC's #12, #16, #15, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -173.6594223 -0.173659E+03 0.133E-02 2.22 0.0 T 2 -173.6594225 -0.189554E-06 0.106E-02 2.22 1.0 T 3 -173.6594223 0.147890E-06 0.111E-02 2.22 1.0 T 4 -173.6594228 -0.520319E-06 0.219E-03 2.22 4.0 T 5 -173.6594229 -0.678388E-07 0.129E-03 2.22 6.8 T 6 -173.6594229 -0.649615E-08 0.539E-04 2.22 16.3 T 7 -173.6594229 -0.266385E-08 0.263E-04 2.22 33.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.121 sec * total energy : -171.6355371 Eh change -0.3133022E-04 Eh gradient norm : 0.0021355 Eh/α predicted -0.2215631E-04 ( -29.28%) displ. norm : 0.1613090 α lambda -0.3733237E-04 maximum displ.: 0.0519014 α in ANC's #12, #16, #15, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -173.6598304 -0.173660E+03 0.132E-02 2.22 0.0 T 2 -173.6598306 -0.179832E-06 0.962E-03 2.22 1.0 T 3 -173.6598301 0.550156E-06 0.123E-02 2.22 1.0 T 4 -173.6598309 -0.805435E-06 0.128E-03 2.22 6.9 T 5 -173.6598309 -0.336647E-07 0.122E-03 2.22 7.2 T 6 -173.6598309 -0.122282E-07 0.377E-04 2.22 23.3 T 7 -173.6598309 -0.894289E-09 0.247E-04 2.22 35.6 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.121 sec * total energy : -171.6355639 Eh change -0.2677155E-04 Eh gradient norm : 0.0019302 Eh/α predicted -0.1915618E-04 ( -28.45%) displ. norm : 0.1981122 α lambda -0.2890279E-04 maximum displ.: 0.0637310 α in ANC's #10, #13, #15, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -173.6605305 -0.173661E+03 0.170E-02 2.21 0.0 T 2 -173.6605307 -0.212901E-06 0.128E-02 2.21 1.0 T 3 -173.6605300 0.696943E-06 0.151E-02 2.21 1.0 T 4 -173.6605312 -0.114892E-05 0.207E-03 2.21 4.3 T 5 -173.6605312 -0.314266E-07 0.167E-03 2.21 5.3 T 6 -173.6605312 -0.128019E-07 0.370E-04 2.21 23.8 T 7 -173.6605312 -0.763180E-09 0.349E-04 2.21 25.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.120 sec * total energy : -171.6355886 Eh change -0.2476467E-04 Eh gradient norm : 0.0018914 Eh/α predicted -0.1470719E-04 ( -40.61%) displ. norm : 0.0690653 α lambda -0.1438634E-04 maximum displ.: 0.0252538 α in ANC's #10, #13, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -173.6603731 -0.173660E+03 0.679E-03 2.21 0.0 T 2 -173.6603732 -0.119060E-06 0.627E-03 2.21 1.4 T 3 -173.6603733 -0.807450E-07 0.449E-03 2.21 2.0 T 4 -173.6603733 -0.198261E-07 0.159E-03 2.21 5.5 T 5 -173.6603733 -0.384528E-07 0.867E-04 2.21 10.2 T 6 -173.6603733 -0.478732E-08 0.231E-04 2.21 38.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.121 sec * total energy : -171.6356057 Eh change -0.1706243E-04 Eh gradient norm : 0.0013511 Eh/α predicted -0.7210467E-05 ( -57.74%) displ. norm : 0.1619634 α lambda -0.2457099E-04 maximum displ.: 0.0637726 α in ANC's #10, #13, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -173.6601727 -0.173660E+03 0.147E-02 2.21 0.0 T 2 -173.6601731 -0.399072E-06 0.105E-02 2.21 1.0 T 3 -173.6601730 0.149967E-06 0.115E-02 2.21 1.0 T 4 -173.6601732 -0.273698E-06 0.293E-03 2.21 3.0 T 5 -173.6601734 -0.119878E-06 0.140E-03 2.21 6.3 T 6 -173.6601734 -0.159013E-07 0.458E-04 2.21 19.2 T 7 -173.6601734 -0.148276E-09 0.292E-04 2.21 30.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.121 sec * total energy : -171.6356279 Eh change -0.2219008E-04 Eh gradient norm : 0.0015137 Eh/α predicted -0.1243218E-04 ( -43.97%) displ. norm : 0.1131175 α lambda -0.1124964E-04 maximum displ.: 0.0434924 α in ANC's #10, #8, #13, ... * RMSD in coord.: 0.2733963 α energy gain -0.1806954E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9743878339234697E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010048 0.010066 0.010181 0.010301 0.010319 0.010379 0.010421 0.010513 0.010606 0.010655 Highest eigenvalues 2.099644 2.103968 2.204842 2.509411 2.518438 2.522325 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -173.6595214 -0.173660E+03 0.928E-03 2.21 0.0 T 2 -173.6595216 -0.148003E-06 0.658E-03 2.21 1.3 T 3 -173.6595214 0.180352E-06 0.777E-03 2.21 1.1 T 4 -173.6595216 -0.250062E-06 0.196E-03 2.21 4.5 T 5 -173.6595217 -0.489401E-07 0.847E-04 2.21 10.4 T 6 -173.6595217 -0.376176E-08 0.321E-04 2.21 27.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.121 sec * total energy : -171.6356380 Eh change -0.1014706E-04 Eh gradient norm : 0.0015166 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0247574 α lambda -0.8351882E-05 maximum displ.: 0.0074490 α in ANC's #8, #23, #31, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -173.6603864 -0.173660E+03 0.534E-03 2.21 0.0 T 2 -173.6603864 -0.560308E-08 0.550E-03 2.21 1.6 T 3 -173.6603866 -0.139218E-06 0.338E-03 2.21 2.6 T 4 -173.6603866 -0.226995E-07 0.998E-04 2.21 8.8 T 5 -173.6603866 -0.247767E-07 0.101E-03 2.21 8.7 T 6 -173.6603866 -0.612650E-08 0.163E-04 2.21 53.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.120 sec * total energy : -171.6356450 Eh change -0.6958370E-05 Eh gradient norm : 0.0007628 Eh/α predicted -0.4199496E-05 ( -39.65%) displ. norm : 0.0354861 α lambda -0.4642078E-05 maximum displ.: 0.0121321 α in ANC's #8, #31, #23, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -173.6606947 -0.173661E+03 0.436E-03 2.21 0.0 T 2 -173.6606947 -0.646143E-07 0.398E-03 2.21 2.2 T 3 -173.6606948 -0.520392E-07 0.287E-03 2.21 3.1 T 4 -173.6606948 0.329544E-08 0.104E-03 2.21 8.5 T 5 -173.6606948 -0.246949E-07 0.636E-04 2.21 13.8 T 6 -173.6606948 -0.848161E-08 0.262E-04 2.21 33.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.120 sec * total energy : -171.6356505 Eh change -0.5566174E-05 Eh gradient norm : 0.0006803 Eh/α predicted -0.2861535E-05 ( -48.59%) displ. norm : 0.0443264 α lambda -0.3865524E-05 maximum displ.: 0.0182441 α in ANC's #8, #7, #31, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -173.6601867 -0.173660E+03 0.469E-03 2.21 0.0 T 2 -173.6601867 0.304564E-08 0.435E-03 2.21 2.0 T 3 -173.6601867 -0.450760E-07 0.328E-03 2.21 2.7 T 4 -173.6601867 -0.361349E-07 0.111E-03 2.21 7.9 T 5 -173.6601867 -0.951613E-08 0.592E-04 2.21 14.9 T 6 -173.6601867 -0.196576E-08 0.137E-04 2.21 64.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.121 sec * total energy : -171.6356546 Eh change -0.4086540E-05 Eh gradient norm : 0.0006423 Eh/α predicted -0.1934999E-05 ( -52.65%) displ. norm : 0.0617297 α lambda -0.3884611E-05 maximum displ.: 0.0272388 α in ANC's #8, #7, #18, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 24 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0180963 Eh -11.3556 kcal/mol total RMSD : 0.2741885 a0 0.1451 Å total power (kW/mol): -1.9796598 (step) -6.1077 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.779 sec optimizer setup ... 0 min, 0.002 sec ( 0.020%) model hessian ... 0 min, 0.658 sec ( 8.454%) ANC generation ... 0 min, 0.049 sec ( 0.625%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 7.028 sec ( 90.344%) optimization log ... 0 min, 0.016 sec ( 0.207%) hessian update ... 0 min, 0.003 sec ( 0.043%) rational function ... 0 min, 0.012 sec ( 0.149%) ================ final structure: ================ 129 xtb: 6.5.1 (b24c23e) N -3.02617727854659 -3.68172777917400 2.21076777220125 C -2.18327920948795 -4.64031729643327 1.50153081270047 C -1.89998373571858 -5.84913802881755 2.38704382856366 N -3.11392419563614 -6.21486800262512 3.12082706940635 C -4.13761990266181 -6.80951350976300 2.25983905765587 C -5.48176575368513 -6.66270970318490 2.96388667802500 N -5.60832612471117 -5.30624596579038 3.49632580310791 Mo -3.91756030953040 -4.36143556055287 3.86437922935484 N -2.74626566535598 -4.93458508108820 5.38318435852811 C -3.07751301315604 -6.33662670121074 5.56747536438925 C -2.79624001871506 -7.10363304030007 4.25825961450530 H -4.14707128811285 -6.43449738884583 5.81829462728689 H -2.52136292628304 -6.79546256518758 6.38678341277123 H -3.40333026052095 -8.01047440093518 4.22199891162763 H -1.74696435434185 -7.40533998136984 4.20982568203246 H -6.25395955408671 -6.88237289308196 2.22302202668487 H -5.57185415582387 -7.40217641699051 3.77637245205851 H -4.17011707357674 -6.25459121726485 1.31859513302937 H -3.91942257879600 -7.86093250991236 2.03836794408626 H -1.21771689233095 -4.19661531874170 1.22593844916549 H -2.67350781071127 -4.96474024903320 0.57102544620811 H -1.14144126765525 -5.57115609836352 3.12683239685225 H -1.52729074786720 -6.68756244473778 1.78538074039181 C 0.61932967832737 2.27075950104079 1.61644603236655 C -0.56310009276261 2.81460695539208 2.41047822877410 C -0.81701430776833 2.02245612709355 3.69059123529104 O -1.17155762490222 0.65685146519409 3.41662200991840 C -2.45985644353907 0.40959419899476 3.13306238421836 O -3.35441377249648 1.22083492104401 3.13379290415969 N -2.63830052437129 -0.92086320732966 2.88949597293545 C -3.83496734512222 -1.40167168255950 2.21868218067819 C -3.51371680942257 -2.61134332753428 1.32516055715122 C -4.82504614449493 -3.06040037801283 0.61624107669578 C -4.85901712606163 -2.74295417696248 -0.87897634678484 C -4.45752622680615 -1.29011151166525 -1.10998304196927 C -3.01640346510130 -1.03799490192518 -0.63715782140361 C -2.49310563847128 -2.17420451908714 0.24966257352107 C -10.02019791017164 -0.83892500193681 10.36802607462124 C -10.07381254716192 -2.00615147259053 9.38967953043699 C -8.75525703878393 -2.15390734449084 8.64485059076575 O -8.86557804596441 -3.26960267429062 7.74689307865158 C -7.76679252781328 -3.63318932570866 7.09129667026550 O -6.68007683992120 -3.07810952512899 7.20076618847759 N -7.99496175174017 -4.68546824396272 6.28516567423509 C -6.95992732644728 -5.32706015575815 5.51366568405497 C -6.95149972183753 -4.97637833386394 3.98988013108452 C -8.11163095778038 -5.74537035929731 3.32101915835400 C -8.34386138082163 -5.24126761458950 1.89795840534019 C -8.92341611024567 -3.82064917655000 1.92289024860696 C -8.60885748208587 -3.12471670256534 3.24840825270344 C -7.20727743490798 -3.46516262288684 3.75813470210776 C -3.98522691749335 3.36046453231072 7.29530684375695 C -3.98609485548143 2.02021014592438 6.56984692402542 C -2.76713625808504 1.19011690532930 6.94956144906267 O -2.74589373962914 0.01399640623719 6.12345745046288 C -1.83711338332116 -0.93199113975119 6.44045113896723 O -1.07033982539567 -0.86469416547067 7.37106138961611 N -1.96177728000010 -1.98164546394709 5.58399771902239 C -1.07908293479389 -3.12718450026255 5.64928681363148 C -1.68632004814591 -4.42639774262868 6.24582102324769 C -2.26463404970193 -4.16462597929782 7.65723002327021 C -1.20920808946537 -3.86071308146292 8.72132329080862 C -0.08530491899982 -4.91134070167440 8.77080235041751 C -0.30136719728192 -6.01688566307501 7.74224119585418 C -0.47890356620077 -5.41168214663748 6.35202793476676 H 1.53299209835837 2.33956568716938 2.20184537097223 H 0.74955378547366 2.84257901078950 0.70189270200699 H 0.45709164523098 1.22800404780869 1.35282796970052 H -1.46981551562959 2.79300610776704 1.80194938789719 H -0.37490669838202 3.84991969866665 2.69628694718530 H -1.62618699909816 2.48167447022675 4.26530778543096 H 0.08712369167315 1.95412966536905 4.29834028930064 H -1.79926067337295 -1.45345923175573 2.70964868616289 H -4.26630518207446 -0.58074634883675 1.64234647838489 H -4.57110902674936 -1.71249481343217 2.97061121355451 H -4.95922322965810 -4.13320531518292 0.77632628226027 H -5.66696803886821 -2.55200972421820 1.08818123405926 H -5.87033509540817 -2.90732576935391 -1.25189676154956 H -4.19390316684267 -3.40244374573159 -1.43578146095013 H -4.55003384317495 -1.04416856455275 -2.16752220347537 H -5.15089449803101 -0.64529328189531 -0.56660211613965 H -2.95463899806305 -0.08448790151691 -0.10991160574003 H -2.34916558340713 -0.96466064947743 -1.49715222617988 H -2.26545509516663 -3.01790509393702 -0.39662715693111 H -1.55557285463442 -1.85898699606900 0.71425955143250 H -9.82478785349052 0.09331589496977 9.84355986411053 H -9.23459865879817 -0.99094313617060 11.10434737159535 H -10.96834654152387 -0.74810444179157 10.89012996296398 H -10.87209380781550 -1.84986790284140 8.66299432660036 H -10.28068498610030 -2.93396174413729 9.92475216685831 H -7.92470954174669 -2.33622647069695 9.33523783707299 H -8.52546229121318 -1.25482161091911 8.06208156669514 H -8.92967149171274 -5.06657030692824 6.27736801590667 H -7.06753953535721 -6.41002121151604 5.62648651409657 H -5.99666121625433 -5.01789998996940 5.94402748815092 H -7.93792247560884 -6.81902707796398 3.33988001324675 H -9.01338362791253 -5.56840441612248 3.90650557474851 H -9.02352418644179 -5.91405322089996 1.37546260034763 H -7.39699261756799 -5.23576150140881 1.35826313127166 H -8.50943567216677 -3.24231666424830 1.09723577050293 H -10.00515556881960 -3.84837301346183 1.79000203535390 H -9.34561385086666 -3.39830540509797 4.00473472499996 H -8.67577451276602 -2.04282502378074 3.12039988024211 H -7.05381637673572 -2.90922734821909 4.68069700648807 H -6.47088381390204 -3.12412690528452 3.02376515146290 H -4.86534144508220 3.93239323949617 7.01634069388407 H -3.10162875324838 3.93725901014971 7.03490779878359 H -3.99424217888213 3.21070544950006 8.37198964654596 H -4.88784342315040 1.45926191501130 6.82258142064353 H -3.97979958630561 2.17058287453302 5.48821210610157 H -2.79689403767579 0.88210505487790 8.00022510389032 H -1.83961387157214 1.74899054729799 6.78552782541401 H -3.86119461406173 -2.51254867190961 5.86824309906832 H -0.23280524636707 -2.83585729810098 6.27616169500567 H -0.72419733297703 -3.34726314056000 4.63669403611149 H -2.96607835101979 -3.32539249168792 7.61329316826404 H -2.84111906735683 -5.04178161458904 7.95672390997970 H -0.79353862342100 -2.87025645870086 8.53447791056375 H -1.71883059074364 -3.80905795414976 9.68504479951786 H -0.02614641632241 -5.35160062941291 9.76639381048189 H 0.87368527714699 -4.42976922658558 8.57294076778355 H -1.16336956052237 -6.62029050420674 8.02847620809452 H 0.56938392939201 -6.67447679144905 7.73067848009038 H -0.57242625443965 -6.20107526492165 5.60861872485462 H 0.43823378535962 -4.87026219746462 6.11563424434971 N -4.68873552669149 -2.63582503603768 5.28623658883689 H -5.43085253451992 -2.91302806026399 5.94497829080332 H -4.93826881798564 -1.70212137254823 4.96959608288314 H -2.38272675494080 -1.75088429587577 4.68790352514611 Bond Distances (Angstroems) --------------------------- N1-C2=1.4603 N1-Mo8=1.9977 N1-C32=1.4723 C2-N1=1.4603 C2-C3=1.5250 C2-H20=1.0978 C2-H21=1.1006 C3-C2=1.5250 C3-N4=1.4649 C3-H22=1.0954 C3-H23=1.0972 N4-C3=1.4649 N4-C5=1.4639 N4-Mo8=2.1527 N4-C11=1.4780 C5-N4=1.4639 C5-C6=1.5245 C5-H18=1.0931 C5-H19=1.0964 C6-C5=1.5245 C6-N7=1.4627 C6-H16=1.0924 C6-H17=1.1023 N7-C6=1.4627 N7-Mo8=1.9715 N7-C46=1.4685 Mo8-N1=1.9977 Mo8-N4=2.1527 Mo8-N7=1.9715 Mo8-N9=2.0018 Mo8-C10=2.7400 Mo8-N126=2.3652 N9-Mo8=2.0018 N9-C10=1.4524 N9-C60=1.4580 C10-Mo8=2.7400 C10-N9=1.4524 C10-C11=1.5432 C10-H12=1.1029 C10-H13=1.0914 C11-N4=1.4780 C11-C10=1.5432 C11-H14=1.0919 C11-H15=1.0929 H12-C10=1.1029 H13-C10=1.0914 H14-C11=1.0919 H15-C11=1.0929 H16-C6=1.0924 H17-C6=1.1023 H18-C5=1.0931 H19-C5=1.0964 H20-C2=1.0978 H21-C2=1.1006 H22-C3=1.0954 H23-C3=1.0972 C24-C25=1.5246 C24-H66=1.0873 C24-H67=1.0864 C24-H68=1.0877 C25-C24=1.5246 C25-C26=1.5267 C25-H69=1.0922 C25-H70=1.0904 C26-C25=1.5267 C26-O27=1.4372 C26-H71=1.0936 C26-H72=1.0916 O27-C26=1.4372 O27-C28=1.3421 C28-O27=1.3421 C28-O29=1.2076 C28-N30=1.3643 O29-C28=1.2076 N30-C28=1.3643 N30-C31=1.4537 N30-H73=1.0099 C31-N30=1.4537 C31-C32=1.5378 C31-H74=1.0918 C31-H75=1.0972 C32-N1=1.4723 C32-C31=1.5378 C32-C33=1.5569 C32-C37=1.5458 C33-C32=1.5569 C33-C34=1.5289 C33-H76=1.0930 C33-H77=1.0909 C34-C33=1.5289 C34-C35=1.5249 C34-H78=1.0903 C34-H79=1.0896 C35-C34=1.5249 C35-C36=1.5375 C35-H80=1.0897 C35-H81=1.0917 C36-C35=1.5375 C36-C37=1.5334 C36-H82=1.0913 C36-H83=1.0910 C37-C32=1.5458 C37-C36=1.5334 C37-H84=1.0869 C37-H85=1.0928 C38-C39=1.5240 C38-H86=1.0873 C38-H87=1.0874 C38-H88=1.0862 C39-C38=1.5240 C39-C40=1.5216 C39-H89=1.0908 C39-H90=1.0908 C40-C39=1.5216 C40-O41=1.4364 C40-H91=1.0953 C40-H92=1.0958 O41-C40=1.4364 O41-C42=1.3302 C42-O41=1.3302 C42-O43=1.2252 C42-N44=1.3451 O43-C42=1.2252 N44-C42=1.3451 N44-C45=1.4416 N44-H93=1.0094 C45-N44=1.4416 C45-C46=1.5636 C45-H94=1.0941 C45-H95=1.0994 C46-N7=1.4685 C46-C45=1.5636 C46-C47=1.5442 C46-C51=1.5501 C47-C46=1.5442 C47-C48=1.5275 C47-H96=1.0878 C47-H97=1.0896 C48-C47=1.5275 C48-C49=1.5345 C48-H98=1.0898 C48-H99=1.0899 C49-C48=1.5345 C49-C50=1.5298 C49-H100=1.0897 C49-H101=1.0902 C50-C49=1.5298 C50-C51=1.5298 C50-H102=1.0907 C50-H103=1.0915 C51-C46=1.5501 C51-C50=1.5298 C51-H104=1.0880 C51-H105=1.0945 C52-C53=1.5240 C52-H106=1.0861 C52-H107=1.0869 C52-H108=1.0871 C53-C52=1.5240 C53-C54=1.5229 C53-H109=1.0916 C53-H110=1.0921 C54-C53=1.5229 C54-O55=1.4374 C54-H111=1.0953 C54-H112=1.0952 O55-C54=1.4374 O55-C56=1.3495 C56-O55=1.3495 C56-O57=1.2077 C56-N58=1.3605 O57-C56=1.2077 N58-C56=1.3605 N58-C59=1.4476 N58-H129=1.0166 C59-N58=1.4476 C59-C60=1.5532 C59-H114=1.0927 C59-H115=1.0953 C60-N9=1.4580 C60-C59=1.5532 C60-C61=1.5476 C60-C65=1.5620 C61-C60=1.5476 C61-C62=1.5292 C61-H116=1.0947 C61-H117=1.0915 C62-C61=1.5292 C62-C63=1.5393 C62-H118=1.0903 C62-H119=1.0914 C63-C62=1.5393 C63-C64=1.5254 C63-H120=1.0902 C63-H121=1.0912 C64-C63=1.5254 C64-C65=1.5266 C64-H122=1.0904 C64-H123=1.0912 C65-C60=1.5620 C65-C64=1.5266 C65-H124=1.0884 C65-H125=1.0909 H66-C24=1.0873 H67-C24=1.0864 H68-C24=1.0877 H69-C25=1.0922 H70-C25=1.0904 H71-C26=1.0936 H72-C26=1.0916 H73-N30=1.0099 H74-C31=1.0918 H75-C31=1.0972 H76-C33=1.0930 H77-C33=1.0909 H78-C34=1.0903 H79-C34=1.0896 H80-C35=1.0897 H81-C35=1.0917 H82-C36=1.0913 H83-C36=1.0910 H84-C37=1.0869 H85-C37=1.0928 H86-C38=1.0873 H87-C38=1.0874 H88-C38=1.0862 H89-C39=1.0908 H90-C39=1.0908 H91-C40=1.0953 H92-C40=1.0958 H93-N44=1.0094 H94-C45=1.0941 H95-C45=1.0994 H96-C47=1.0878 H97-C47=1.0896 H98-C48=1.0898 H99-C48=1.0899 H100-C49=1.0897 H101-C49=1.0902 H102-C50=1.0907 H103-C50=1.0915 H104-C51=1.0880 H105-C51=1.0945 H106-C52=1.0861 H107-C52=1.0869 H108-C52=1.0871 H109-C53=1.0916 H110-C53=1.0921 H111-C54=1.0953 H112-C54=1.0952 H113-N126=1.0192 H114-C59=1.0927 H115-C59=1.0953 H116-C61=1.0947 H117-C61=1.0915 H118-C62=1.0903 H119-C62=1.0914 H120-C63=1.0902 H121-C63=1.0912 H122-C64=1.0904 H123-C64=1.0912 H124-C65=1.0884 H125-C65=1.0909 N126-Mo8=2.3652 N126-H113=1.0192 N126-H127=1.0303 N126-H128=1.0170 H127-N126=1.0303 H128-N126=1.0170 H129-N58=1.0166 C H Rav=1.0919 sigma=0.0037 Rmin=1.0861 Rmax=1.1029 69 C C Rav=1.5355 sigma=0.0122 Rmin=1.5216 Rmax=1.5636 30 N H Rav=1.0171 sigma=0.0069 Rmin=1.0094 Rmax=1.0303 6 N C Rav=1.4396 sigma=0.0426 Rmin=1.3451 Rmax=1.4780 15 O C Rav=1.3304 sigma=0.0918 Rmin=1.2076 Rmax=1.4374 9 Mo C Rav=2.7400 sigma=0.0000 Rmin=2.7400 Rmax=2.7400 1 Mo N Rav=2.0978 sigma=0.1481 Rmin=1.9715 Rmax=2.3652 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.86 C32-N1-C2=112.10 C32-N1-Mo8=126.69 C3-C2-N1=110.22 H20-C2-N1=111.36 H20-C2-C3=107.62 H21-C2-N1=110.30 H21-C2-C3=109.88 H21-C2-H20=107.38 N4-C3-C2=109.56 H22-C3-C2=108.64 H22-C3-N4=107.39 H23-C3-C2=110.51 H23-C3-N4=111.43 H23-C3-H22=109.21 C5-N4-C3=112.73 Mo8-N4-C3=105.51 Mo8-N4-C5=106.97 C11-N4-C3=110.95 C11-N4-C5=111.02 C11-N4-Mo8=109.40 C6-C5-N4=107.81 H18-C5-N4=108.72 H18-C5-C6=108.82 H19-C5-N4=111.67 H19-C5-C6=111.17 H19-C5-H18=108.59 N7-C6-C5=109.49 H16-C6-C5=106.90 H16-C6-N7=111.85 H17-C6-C5=110.36 H17-C6-N7=110.29 H17-C6-H16=107.89 Mo8-N7-C6=115.99 C46-N7-C6=114.19 C46-N7-Mo8=127.88 N4-Mo8-N1= 80.82 N7-Mo8-N1=113.03 N7-Mo8-N4= 80.97 N9-Mo8-N1=117.67 N9-Mo8-N4= 78.29 N9-Mo8-N7=120.41 C10-Mo8-N1=128.53 C10-Mo8-N4= 58.64 C10-Mo8-N7= 91.92 C10-Mo8-N9= 30.98 N126-Mo8-N1=113.26 N126-Mo8-N4=163.24 N126-Mo8-N7=100.50 N126-Mo8-N9= 86.76 N126-Mo8-C10=104.61 C10-N9-Mo8=103.84 C60-N9-Mo8=140.76 C60-N9-C10=115.29 N9-C10-Mo8= 45.18 C11-C10-Mo8= 83.50 C11-C10-N9=109.30 H12-C10-Mo8= 84.72 H12-C10-N9=109.61 H12-C10-C11=109.00 H13-C10-Mo8=157.81 H13-C10-N9=112.64 H13-C10-C11=109.58 H13-C10-H12=106.63 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=345.68 C3-C2-N1-C32=189.69 H20-C2-N1-Mo8=226.31 H20-C2-N1-C32= 70.31 H21-C2-N1-Mo8=107.19 H21-C2-N1-C32=311.19 N4-C3-C2-N1= 40.39 N4-C3-C2-H20=162.02 N4-C3-C2-H21=278.64 H22-C3-C2-N1=283.35 H22-C3-C2-H20= 44.97 H22-C3-C2-H21=161.59 H23-C3-C2-N1=163.55 H23-C3-C2-H20=285.17 H23-C3-C2-H21= 41.79 C5-N4-C3-C2= 71.29 C5-N4-C3-H22=189.12 C5-N4-C3-H23=308.68 Mo8-N4-C3-C2=314.89 Mo8-N4-C3-H22= 72.72 Mo8-N4-C3-H23=192.28 C11-N4-C3-C2=196.51 C11-N4-C3-H22=314.33 C11-N4-C3-H23= 73.90 C6-C5-N4-C3=201.00 C6-C5-N4-Mo8=316.53 C6-C5-N4-C11= 75.82 H18-C5-N4-C3=318.82 H18-C5-N4-Mo8= 74.34 H18-C5-N4-C11=193.64 H19-C5-N4-C3= 78.61 H19-C5-N4-Mo8=194.14 H19-C5-N4-C11=313.43 N7-C6-C5-N4= 45.20 N7-C6-C5-H18=287.45 N7-C6-C5-H19=167.90 H16-C6-C5-N4=166.55 H16-C6-C5-H18= 48.79 H16-C6-C5-H19=289.25 H17-C6-C5-N4=283.62 H17-C6-C5-H18=165.87 H17-C6-C5-H19= 46.32 Mo8-N7-C6-C5=335.33 Mo8-N7-C6-H16=217.03 Mo8-N7-C6-H17= 96.95 C46-N7-C6-C5=169.90 C46-N7-C6-H16= 51.60 C46-N7-C6-H17=291.52 N4-Mo8-N1-C2=351.63 N4-Mo8-N1-C32=143.60 N7-Mo8-N1-C2=275.60 N7-Mo8-N1-C32= 67.57 N9-Mo8-N1-C2= 63.16 N9-Mo8-N1-C32=215.13 C10-Mo8-N1-C2= 28.25 C10-Mo8-N1-C32=180.21 N126-Mo8-N1-C2=162.14 N126-Mo8-N1-C32=314.10 N1-Mo8-N4-C3= 29.65 N1-Mo8-N4-C5=269.40 N1-Mo8-N4-C11=149.06 N7-Mo8-N4-C3=144.92 N7-Mo8-N4-C5= 24.67 N7-Mo8-N4-C11=264.33 N9-Mo8-N4-C3=268.73 N9-Mo8-N4-C5=148.47 N9-Mo8-N4-C11= 28.14 C10-Mo8-N4-C3=242.77 C10-Mo8-N4-C5=122.52 C10-Mo8-N4-C11= 2.18 N126-Mo8-N4-C3=241.37 N126-Mo8-N4-C5=121.11 N126-Mo8-N4-C11= 0.78 N1-Mo8-N7-C6= 76.31 N1-Mo8-N7-C46=239.41 N4-Mo8-N7-C6= 0.38 N4-Mo8-N7-C46=163.48 N9-Mo8-N7-C6=289.74 N9-Mo8-N7-C46= 92.83 C10-Mo8-N7-C6=302.56 C10-Mo8-N7-C46=105.66 N126-Mo8-N7-C6=197.32 N126-Mo8-N7-C46= 0.41 C10-N9-Mo8-N1=240.45 C10-N9-Mo8-N4=313.43 C10-N9-Mo8-N7= 25.53 C10-N9-Mo8-N126=125.81 C60-N9-Mo8-N1= 56.06 C60-N9-Mo8-N4=129.04 C60-N9-Mo8-N7=201.13 C60-N9-Mo8-C10=175.61 C60-N9-Mo8-N126=301.42 N9-C10-Mo8-N1= 80.02 N9-C10-Mo8-N4=123.62 N9-C10-Mo8-N7=201.83 N9-C10-Mo8-N126=303.20 C11-C10-Mo8-N1=314.42 C11-C10-Mo8-N4=358.01 C11-C10-Mo8-N7= 76.22 C11-C10-Mo8-N9=234.40 C11-C10-Mo8-N126=177.60 H12-C10-Mo8-N1=204.56 H12-C10-Mo8-N4=248.16 H12-C10-Mo8-N7=326.37 H12-C10-Mo8-N9=124.54 H12-C10-Mo8-N126= 67.74 H13-C10-Mo8-N1= 82.27 H13-C10-Mo8-N4=125.86 H13-C10-Mo8-N7=204.07 H13-C10-Mo8-N9= 2.25 H13-C10-Mo8-N126=305.45 Mo8-C10-N9-C60=183.07 C11-C10-N9-Mo8= 58.87 C11-C10-N9-C60=241.94 H12-C10-N9-Mo8=299.46 H12-C10-N9-C60=122.53 H13-C10-N9-Mo8=180.92 H13-C10-N9-C60= 3.99 CMA Distance (Angstroems) --------------------------- R(CMA): 4.6207 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 297 : : # atomic orbitals 296 : : # shells 184 : : # electrons 312 : : 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 -173.6601867 -0.173660E+03 0.772E-05 2.21 0.0 T 2 -173.6601867 0.440536E-10 0.106E-04 2.21 83.3 T 3 -173.6601867 -0.139238E-09 0.356E-05 2.21 247.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7891867 -21.4749 ... ... ... ... 151 2.0000 -0.4367789 -11.8854 152 2.0000 -0.4322190 -11.7613 153 2.0000 -0.4093584 -11.1392 154 2.0000 -0.3946121 -10.7379 155 2.0000 -0.3857627 -10.4971 156 1.0000 -0.3523934 -9.5891 157 1.0000 -0.3331816 -9.0663 (HOMO) 158 -0.2520479 -6.8586 (LUMO) 159 -0.2500959 -6.8055 160 -0.2485908 -6.7645 161 -0.2463447 -6.7034 162 -0.2400604 -6.5324 ... ... ... 296 2.1810571 59.3496 ------------------------------------------------------------- HL-Gap 0.0811337 Eh 2.2078 eV Fermi-level -0.3308464 Eh -9.0028 eV transition dipole moment (au) for excitation: 156 157 X Y Z -0.0826 0.1410 -0.3194 total (au/Debye): 0.359 0.912 dE (eV) : 0.523 oscillator strength : 0.23321E-02 SCC (total) 0 d, 0 h, 0 min, 0.278 sec SCC setup ... 0 min, 0.004 sec ( 1.506%) Dispersion ... 0 min, 0.005 sec ( 1.723%) classical contributions ... 0 min, 0.000 sec ( 0.180%) integral evaluation ... 0 min, 0.020 sec ( 7.186%) iterations ... 0 min, 0.058 sec ( 20.814%) molecular gradient ... 0 min, 0.120 sec ( 43.324%) printout ... 0 min, 0.070 sec ( 25.244%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.635654632056 Eh :: :: total w/o Gsasa/hb -171.591425432194 Eh :: :: gradient norm 0.000641554962 Eh/a0 :: :: HOMO-LUMO gap 2.207759229997 eV :: ::.................................................:: :: SCC energy -173.660186749165 Eh :: :: -> isotropic ES 0.306911896369 Eh :: :: -> anisotropic ES -0.000094555868 Eh :: :: -> anisotropic XC 0.067395172072 Eh :: :: -> dispersion -0.163883388502 Eh :: :: -> Gsolv -0.101129177396 Eh :: :: -> Gelec -0.056899977534 Eh :: :: -> Gsasa -0.048753079734 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.014740771872 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00064 estimated CPU time 75.72 min estimated wall time 9.47 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -15.43 -5.24 11.87 17.58 20.02 24.57 eigval : 28.33 30.25 32.20 35.70 38.25 43.65 eigval : 48.77 51.41 55.43 63.62 67.51 68.99 eigval : 74.17 78.88 83.51 86.62 90.43 94.48 eigval : 96.37 100.33 110.22 112.86 117.54 127.20 eigval : 132.11 135.95 141.66 150.57 156.27 165.86 eigval : 168.35 176.49 178.20 181.17 189.92 197.13 eigval : 198.54 205.93 209.03 217.51 218.87 226.53 eigval : 227.89 236.86 238.44 247.06 249.22 261.33 eigval : 265.05 268.71 272.88 278.52 282.48 287.76 eigval : 296.89 305.95 312.80 319.04 325.44 333.87 eigval : 341.64 347.32 352.37 355.58 372.44 372.61 eigval : 379.65 388.36 399.40 403.25 406.84 418.67 eigval : 422.27 430.61 438.89 445.82 463.25 469.04 eigval : 473.98 478.38 484.59 489.41 513.37 517.04 eigval : 538.68 544.71 548.42 556.04 559.75 561.27 eigval : 579.09 579.33 585.77 602.08 603.75 611.59 eigval : 636.62 643.99 668.71 684.94 685.42 689.39 eigval : 693.30 699.37 745.24 758.38 764.66 775.29 eigval : 787.26 792.16 796.95 800.16 803.67 810.22 eigval : 811.94 837.74 848.42 851.93 853.66 873.35 eigval : 893.48 894.78 896.22 896.80 899.83 901.99 eigval : 904.89 906.71 910.18 912.84 937.50 940.70 eigval : 941.24 951.47 953.19 958.31 963.55 967.33 eigval : 967.90 969.02 974.04 977.26 979.99 986.02 eigval : 987.76 992.41 1002.20 1006.76 1012.69 1014.10 eigval : 1015.46 1022.48 1028.06 1032.86 1040.39 1045.46 eigval : 1063.56 1072.74 1073.17 1076.99 1089.38 1091.14 eigval : 1092.12 1092.86 1094.73 1098.96 1102.03 1104.88 eigval : 1110.91 1112.80 1113.75 1120.42 1126.61 1130.11 eigval : 1131.42 1132.80 1135.53 1136.21 1136.87 1140.16 eigval : 1141.76 1145.98 1147.79 1148.06 1148.27 1150.25 eigval : 1151.31 1156.11 1157.72 1158.42 1162.75 1164.07 eigval : 1173.60 1179.30 1181.00 1187.67 1192.64 1200.69 eigval : 1203.46 1206.18 1214.07 1215.51 1217.50 1223.66 eigval : 1224.20 1224.28 1227.32 1233.97 1234.92 1235.31 eigval : 1241.50 1242.47 1244.71 1252.56 1253.01 1253.15 eigval : 1256.11 1257.16 1259.64 1260.34 1262.14 1274.52 eigval : 1289.64 1291.63 1294.01 1306.33 1307.74 1308.77 eigval : 1312.59 1316.99 1319.64 1320.63 1323.74 1325.95 eigval : 1327.62 1332.04 1333.89 1334.03 1337.40 1338.35 eigval : 1341.57 1342.56 1345.69 1346.94 1347.22 1348.20 eigval : 1349.13 1349.28 1349.60 1354.44 1356.29 1356.85 eigval : 1360.02 1364.82 1386.58 1409.58 1411.50 1412.51 eigval : 1418.00 1429.51 1430.52 1441.30 1446.98 1448.25 eigval : 1456.35 1462.61 1463.89 1469.32 1470.17 1471.77 eigval : 1472.66 1473.59 1478.85 1480.04 1480.83 1483.17 eigval : 1483.72 1489.05 1489.17 1490.89 1491.08 1491.76 eigval : 1493.39 1495.06 1495.26 1495.60 1496.00 1500.26 eigval : 1502.30 1504.56 1507.33 1511.67 1513.77 1515.39 eigval : 1519.08 1525.13 1529.93 1693.18 1754.48 1761.66 eigval : 2816.66 2833.17 2848.97 2887.43 2896.40 2899.88 eigval : 2917.70 2920.01 2921.33 2922.88 2924.27 2937.07 eigval : 2937.29 2939.03 2941.39 2942.58 2945.38 2955.59 eigval : 2955.82 2956.83 2962.05 2963.36 2966.26 2969.62 eigval : 2969.84 2970.05 2972.65 2974.32 2975.47 2976.71 eigval : 2977.07 2980.50 2980.67 2980.83 2982.38 2983.32 eigval : 2983.77 2984.99 2987.84 2989.62 2992.47 2992.74 eigval : 2993.52 2994.25 2994.85 2996.09 2996.23 3000.76 eigval : 3001.03 3002.52 3003.75 3005.39 3005.81 3010.40 eigval : 3010.65 3016.28 3020.51 3024.96 3027.58 3035.29 eigval : 3038.02 3038.15 3041.99 3042.10 3042.59 3046.56 eigval : 3051.36 3054.99 3056.17 3162.73 3282.83 3348.82 eigval : 3382.71 3407.32 3440.85 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7891872 -21.4749 ... ... ... ... 145 2.0000 -0.4518566 -12.2956 146 2.0000 -0.4500972 -12.2478 147 2.0000 -0.4493239 -12.2267 148 2.0000 -0.4449575 -12.1079 149 2.0000 -0.4424828 -12.0406 150 2.0000 -0.4384639 -11.9312 151 2.0000 -0.4367793 -11.8854 152 2.0000 -0.4322192 -11.7613 153 2.0000 -0.4093586 -11.1392 154 2.0000 -0.3946123 -10.7379 155 2.0000 -0.3857629 -10.4971 156 1.0000 -0.3523936 -9.5891 157 1.0000 -0.3331818 -9.0663 (HOMO) 158 -0.2520481 -6.8586 (LUMO) 159 -0.2500963 -6.8055 160 -0.2485909 -6.7645 161 -0.2463449 -6.7034 162 -0.2400606 -6.5324 163 -0.1940523 -5.2804 164 -0.1165981 -3.1728 165 -0.0847916 -2.3073 166 -0.0766680 -2.0862 167 -0.0752243 -2.0470 168 -0.0641053 -1.7444 ... ... ... 296 2.1810568 59.3496 ------------------------------------------------------------- HL-Gap 0.0811337 Eh 2.2078 eV Fermi-level -0.3308466 Eh -9.0028 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.295 27.606 7.803 2 6 C 3.856 0.002 20.508 6.441 3 6 C 3.895 -0.021 20.903 6.499 4 7 N 3.557 -0.073 22.659 7.070 5 6 C 3.875 -0.025 20.979 6.513 6 6 C 3.870 -0.006 20.633 6.459 7 7 N 2.676 -0.272 27.030 7.722 8 42 Mo 5.094 0.294 377.440 39.958 9 7 N 2.674 -0.302 27.783 7.828 10 6 C 4.075 0.005 20.416 6.418 11 6 C 3.838 -0.030 21.086 6.533 12 1 H 0.923 0.055 2.260 2.351 13 1 H 0.924 0.071 2.071 2.250 14 1 H 0.924 0.093 1.849 2.126 15 1 H 0.924 0.082 1.955 2.187 16 1 H 0.924 0.085 1.931 2.173 17 1 H 0.923 0.051 2.311 2.377 18 1 H 0.924 0.094 1.837 2.120 19 1 H 0.924 0.089 1.892 2.151 20 1 H 0.924 0.057 2.240 2.340 21 1 H 0.923 0.062 2.171 2.304 22 1 H 0.924 0.082 1.961 2.190 23 1 H 0.924 0.088 1.894 2.152 24 6 C 3.752 -0.111 22.691 6.793 25 6 C 3.799 -0.064 21.738 6.638 26 6 C 3.697 0.075 19.479 6.313 27 8 O 1.706 -0.314 19.232 5.921 28 6 C 2.652 0.409 20.108 7.336 29 8 O 0.857 -0.481 23.367 6.481 30 7 N 2.686 -0.241 26.290 7.615 31 6 C 3.750 0.001 20.626 6.477 32 6 C 3.871 0.066 19.429 6.268 33 6 C 3.807 -0.078 21.992 6.676 34 6 C 3.803 -0.066 21.763 6.642 35 6 C 3.804 -0.067 21.783 6.645 36 6 C 3.801 -0.063 21.717 6.635 37 6 C 3.805 -0.073 21.901 6.662 38 6 C 3.753 -0.116 22.782 6.806 39 6 C 3.800 -0.065 21.753 6.641 40 6 C 3.700 0.080 19.401 6.299 41 8 O 1.707 -0.286 18.743 5.845 42 6 C 2.655 0.401 20.238 7.360 43 8 O 0.858 -0.531 24.487 6.634 44 7 N 2.686 -0.182 24.949 7.418 45 6 C 3.743 -0.009 20.813 6.508 46 6 C 3.869 0.063 19.490 6.278 47 6 C 3.809 -0.080 22.019 6.680 48 6 C 3.803 -0.065 21.750 6.640 49 6 C 3.803 -0.067 21.785 6.645 50 6 C 3.802 -0.061 21.678 6.629 51 6 C 3.808 -0.077 21.956 6.670 52 6 C 3.753 -0.118 22.824 6.813 53 6 C 3.800 -0.065 21.741 6.639 54 6 C 3.697 0.082 19.375 6.296 55 8 O 1.707 -0.333 19.574 5.973 56 6 C 2.651 0.404 20.186 7.350 57 8 O 0.857 -0.480 23.347 6.478 58 7 N 2.685 -0.257 26.664 7.669 59 6 C 3.746 0.005 20.569 6.469 60 6 C 3.839 0.074 19.318 6.253 61 6 C 3.804 -0.059 21.629 6.621 62 6 C 3.800 -0.066 21.774 6.644 63 6 C 3.803 -0.065 21.743 6.638 64 6 C 3.802 -0.062 21.687 6.630 65 6 C 3.809 -0.081 22.035 6.682 66 1 H 0.925 0.049 2.328 2.386 67 1 H 0.925 0.055 2.258 2.350 68 1 H 0.925 0.039 2.458 2.452 69 1 H 0.924 0.049 2.329 2.387 70 1 H 0.924 0.061 2.190 2.314 71 1 H 0.924 0.054 2.271 2.356 72 1 H 0.924 0.066 2.135 2.285 73 1 H 0.860 0.209 1.063 1.615 74 1 H 0.924 0.077 2.009 2.217 75 1 H 0.924 0.068 2.113 2.273 76 1 H 0.924 0.069 2.094 2.263 77 1 H 0.924 0.050 2.320 2.382 78 1 H 0.924 0.056 2.252 2.347 79 1 H 0.925 0.055 2.262 2.352 80 1 H 0.925 0.050 2.321 2.382 81 1 H 0.924 0.035 2.515 2.480 82 1 H 0.924 0.024 2.672 2.556 83 1 H 0.924 0.051 2.307 2.375 84 1 H 0.925 0.069 2.095 2.263 85 1 H 0.924 0.023 2.681 2.561 86 1 H 0.925 0.047 2.358 2.401 87 1 H 0.925 0.046 2.369 2.407 88 1 H 0.925 0.058 2.227 2.334 89 1 H 0.924 0.061 2.187 2.313 90 1 H 0.924 0.060 2.204 2.322 91 1 H 0.924 0.053 2.280 2.361 92 1 H 0.924 0.051 2.306 2.375 93 1 H 0.860 0.202 1.098 1.642 94 1 H 0.924 0.070 2.087 2.259 95 1 H 0.923 0.072 2.065 2.247 96 1 H 0.925 0.055 2.255 2.348 97 1 H 0.925 0.056 2.243 2.342 98 1 H 0.925 0.052 2.296 2.369 99 1 H 0.925 0.052 2.290 2.366 100 1 H 0.925 0.045 2.383 2.414 101 1 H 0.924 0.046 2.370 2.408 102 1 H 0.924 0.040 2.446 2.446 103 1 H 0.924 0.041 2.438 2.442 104 1 H 0.925 0.033 2.549 2.497 105 1 H 0.924 0.068 2.107 2.270 106 1 H 0.925 0.062 2.171 2.304 107 1 H 0.925 0.051 2.313 2.378 108 1 H 0.925 0.052 2.295 2.369 109 1 H 0.924 0.048 2.344 2.394 110 1 H 0.924 0.058 2.223 2.332 111 1 H 0.924 0.052 2.291 2.367 112 1 H 0.924 0.050 2.318 2.381 113 1 H 0.860 0.238 0.931 1.511 114 1 H 0.924 0.072 2.068 2.249 115 1 H 0.924 0.052 2.300 2.372 116 1 H 0.924 0.008 2.926 2.675 117 1 H 0.924 0.049 2.338 2.391 118 1 H 0.924 0.041 2.437 2.441 119 1 H 0.924 0.038 2.479 2.462 120 1 H 0.925 0.044 2.395 2.420 121 1 H 0.924 0.037 2.489 2.467 122 1 H 0.924 0.044 2.396 2.421 123 1 H 0.924 0.051 2.303 2.373 124 1 H 0.925 0.057 2.238 2.339 125 1 H 0.924 0.046 2.375 2.410 126 7 N 3.290 -0.405 30.494 8.202 127 1 H 0.859 0.249 0.888 1.476 128 1 H 0.860 0.189 1.166 1.692 129 1 H 0.860 0.243 0.912 1.496 Mol. C6AA /au·bohr⁶ : 141581.133860 Mol. C8AA /au·bohr⁸ : 3476915.108985 Mol. α(0) /au : 568.360205 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 3.249 -- 8 Mo 1.041 2 C 0.994 32 C 0.978 2 6 C 3.979 -- 1 N 0.994 3 C 0.987 20 H 0.955 21 H 0.944 3 6 C 3.962 -- 2 C 0.987 4 N 0.965 23 H 0.960 22 H 0.944 4 7 N 3.545 -- 3 C 0.965 5 C 0.960 11 C 0.957 8 Mo 0.528 5 6 C 3.957 -- 6 C 0.988 4 N 0.960 19 H 0.959 18 H 0.938 6 6 C 3.977 -- 7 N 0.990 5 C 0.988 16 H 0.948 17 H 0.945 7 7 N 3.280 -- 8 Mo 1.072 6 C 0.990 46 C 0.983 8 42 Mo 5.241 -- 7 N 1.072 1 N 1.041 9 N 0.930 4 N 0.528 126 N 0.449 9 7 N 3.130 -- 10 C 1.007 60 C 0.992 8 Mo 0.930 10 6 C 3.984 -- 9 N 1.007 11 C 0.967 13 H 0.951 12 H 0.924 11 6 C 3.950 -- 10 C 0.967 15 H 0.960 14 H 0.958 4 N 0.957 12 1 H 0.990 -- 10 C 0.924 13 1 H 0.994 -- 10 C 0.951 14 1 H 0.990 -- 11 C 0.958 15 1 H 0.993 -- 11 C 0.960 16 1 H 0.992 -- 6 C 0.948 17 1 H 0.994 -- 6 C 0.945 18 1 H 0.990 -- 5 C 0.938 19 1 H 0.991 -- 5 C 0.959 20 1 H 0.996 -- 2 C 0.955 21 1 H 0.993 -- 2 C 0.944 22 1 H 0.993 -- 3 C 0.944 23 1 H 0.991 -- 3 C 0.960 24 6 C 3.994 -- 25 C 1.020 68 H 0.988 66 H 0.987 67 H 0.985 25 6 C 3.991 -- 24 C 1.020 26 C 1.000 69 H 0.975 70 H 0.972 26 6 C 3.907 -- 25 C 1.000 72 H 0.970 71 H 0.969 27 O 0.921 27 8 O 2.244 -- 28 C 1.088 26 C 0.921 29 O 0.138 28 6 C 3.940 -- 29 O 1.632 30 N 1.169 27 O 1.088 29 8 O 1.965 -- 28 C 1.632 30 N 0.150 27 O 0.138 30 7 N 3.365 -- 28 C 1.169 31 C 0.974 73 H 0.907 29 O 0.150 31 6 C 3.947 -- 30 N 0.974 32 C 0.967 74 H 0.960 75 H 0.911 32 6 C 3.969 -- 1 N 0.978 37 C 0.974 31 C 0.967 33 C 0.952 33 6 C 3.986 -- 34 C 1.007 77 H 0.963 32 C 0.952 76 H 0.946 34 6 C 3.994 -- 35 C 1.010 33 C 1.007 79 H 0.974 78 H 0.974 35 6 C 3.995 -- 34 C 1.010 36 C 1.002 81 H 0.978 80 H 0.978 36 6 C 3.993 -- 37 C 1.004 35 C 1.002 82 H 0.979 83 H 0.978 37 6 C 3.990 -- 36 C 1.004 32 C 0.974 85 H 0.968 84 H 0.967 38 6 C 3.992 -- 39 C 1.017 87 H 0.987 86 H 0.987 88 H 0.985 39 6 C 3.988 -- 38 C 1.017 40 C 1.004 90 H 0.975 89 H 0.975 40 6 C 3.907 -- 39 C 1.004 91 H 0.970 92 H 0.970 41 O 0.919 41 8 O 2.270 -- 42 C 1.116 40 C 0.919 43 O 0.124 42 6 C 3.941 -- 43 O 1.527 44 N 1.240 41 O 1.116 43 8 O 1.924 -- 42 C 1.527 44 N 0.155 41 O 0.124 44 7 N 3.431 -- 42 C 1.240 45 C 0.996 93 H 0.930 43 O 0.155 45 6 C 3.947 -- 44 N 0.996 94 H 0.964 46 C 0.935 95 H 0.927 46 6 C 3.968 -- 7 N 0.983 47 C 0.975 51 C 0.966 45 C 0.935 47 6 C 3.988 -- 48 C 1.008 46 C 0.975 96 H 0.968 97 H 0.967 48 6 C 3.994 -- 47 C 1.008 49 C 1.003 98 H 0.977 99 H 0.972 49 6 C 3.995 -- 50 C 1.007 48 C 1.003 100 H 0.980 101 H 0.980 50 6 C 3.993 -- 49 C 1.007 51 C 1.005 103 H 0.976 102 H 0.975 51 6 C 3.986 -- 50 C 1.005 46 C 0.966 104 H 0.959 105 H 0.928 52 6 C 3.990 -- 53 C 1.016 108 H 0.987 107 H 0.986 106 H 0.984 53 6 C 3.989 -- 52 C 1.016 54 C 1.004 109 H 0.977 110 H 0.973 54 6 C 3.906 -- 53 C 1.004 111 H 0.971 112 H 0.969 55 O 0.919 55 8 O 2.221 -- 56 C 1.068 54 C 0.919 57 O 0.134 56 6 C 3.939 -- 57 O 1.631 58 N 1.184 55 O 1.068 57 8 O 1.969 -- 56 C 1.631 58 N 0.155 55 O 0.134 58 7 N 3.375 -- 56 C 1.184 59 C 0.981 129 H 0.860 57 O 0.155 59 6 C 3.951 -- 58 N 0.981 114 H 0.963 115 H 0.957 60 C 0.956 60 6 C 3.971 -- 9 N 0.992 61 C 0.962 65 C 0.957 59 C 0.956 61 6 C 3.981 -- 62 C 1.005 117 H 0.970 116 H 0.965 60 C 0.962 62 6 C 3.990 -- 61 C 1.005 63 C 1.000 119 H 0.978 118 H 0.975 63 6 C 3.995 -- 64 C 1.010 62 C 1.000 121 H 0.981 120 H 0.980 64 6 C 3.994 -- 63 C 1.010 65 C 1.009 123 H 0.974 122 H 0.971 65 6 C 3.987 -- 64 C 1.009 125 H 0.972 124 H 0.964 60 C 0.957 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.997 -- 24 C 0.985 68 1 H 0.998 -- 24 C 0.988 69 1 H 0.998 -- 25 C 0.975 70 1 H 0.996 -- 25 C 0.972 71 1 H 0.997 -- 26 C 0.969 72 1 H 0.995 -- 26 C 0.970 73 1 H 0.956 -- 30 N 0.907 74 1 H 0.993 -- 31 C 0.960 75 1 H 0.995 -- 31 C 0.911 76 1 H 0.994 -- 33 C 0.946 77 1 H 0.997 -- 33 C 0.963 78 1 H 0.996 -- 34 C 0.974 79 1 H 0.996 -- 34 C 0.974 80 1 H 0.997 -- 35 C 0.978 81 1 H 0.999 -- 35 C 0.978 82 1 H 0.999 -- 36 C 0.979 83 1 H 0.996 -- 36 C 0.978 84 1 H 0.995 -- 37 C 0.967 85 1 H 0.999 -- 37 C 0.968 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.996 -- 38 C 0.985 89 1 H 0.996 -- 39 C 0.975 90 1 H 0.996 -- 39 C 0.975 91 1 H 0.997 -- 40 C 0.970 92 1 H 0.997 -- 40 C 0.970 93 1 H 0.958 -- 44 N 0.930 94 1 H 0.994 -- 45 C 0.964 95 1 H 0.994 -- 45 C 0.927 96 1 H 0.997 -- 47 C 0.968 97 1 H 0.996 -- 47 C 0.967 98 1 H 0.996 -- 48 C 0.977 99 1 H 0.997 -- 48 C 0.972 100 1 H 0.998 -- 49 C 0.980 101 1 H 0.998 -- 49 C 0.980 102 1 H 0.997 -- 50 C 0.975 103 1 H 0.998 -- 50 C 0.976 104 1 H 0.998 -- 51 C 0.959 105 1 H 0.995 -- 51 C 0.928 106 1 H 0.996 -- 52 C 0.984 107 1 H 0.997 -- 52 C 0.986 108 1 H 0.997 -- 52 C 0.987 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.997 -- 53 C 0.973 111 1 H 0.997 -- 54 C 0.971 112 1 H 0.997 -- 54 C 0.969 113 1 H 0.943 -- 126 N 0.883 114 1 H 0.994 -- 59 C 0.963 115 1 H 0.997 -- 59 C 0.957 116 1 H 1.000 -- 61 C 0.965 117 1 H 0.997 -- 61 C 0.970 118 1 H 0.998 -- 62 C 0.975 119 1 H 0.997 -- 62 C 0.978 120 1 H 0.998 -- 63 C 0.980 121 1 H 0.998 -- 63 C 0.981 122 1 H 0.998 -- 64 C 0.971 123 1 H 0.996 -- 64 C 0.974 124 1 H 0.996 -- 65 C 0.964 125 1 H 0.997 -- 65 C 0.972 126 7 N 3.298 -- 128 H 0.937 113 H 0.883 127 H 0.860 8 Mo 0.449 127 1 H 0.936 -- 126 N 0.860 128 1 H 0.961 -- 126 N 0.937 129 1 H 0.940 -- 58 N 0.860 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.081 -10.429 5.383 full: -8.851 -10.297 6.023 37.754 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 26.715 130.368 50.193 -106.926 -88.860 -76.909 q+dip: 22.787 132.447 42.561 -116.804 -98.859 -65.348 full: 21.686 131.541 43.687 -116.806 -98.107 -65.373 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 848.0241001 center of mass at/Å : -4.0744493 -2.9036086 4.4523343 moments of inertia/u·Å² : 0.1050990E+05 0.1202557E+05 0.1348782E+05 rotational constants/cm⁻¹ : 0.1603976E-02 0.1401816E-02 0.1249841E-02 * 124 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4602700 2 6 C 3 6 C 1.5250041 3 6 C 4 7 N 1.4648714 4 7 N 5 6 C 1.4638500 5 6 C 6 6 C 1.5244550 6 6 C 7 7 N 1.4627041 1 7 N 8 42 Mo 1.9977482 7 7 N 8 42 Mo 1.9715019 8 42 Mo 9 7 N 2.0017995 (max) 9 7 N 10 6 C 1.4523805 4 7 N 11 6 C 1.4780324 10 6 C 11 6 C 1.5431978 10 6 C 12 1 H 1.1029252 10 6 C 13 1 H 1.0913749 11 6 C 14 1 H 1.0918951 11 6 C 15 1 H 1.0928644 6 6 C 16 1 H 1.0924357 6 6 C 17 1 H 1.1022977 5 6 C 18 1 H 1.0931309 5 6 C 19 1 H 1.0964222 2 6 C 20 1 H 1.0977857 2 6 C 21 1 H 1.1006429 3 6 C 22 1 H 1.0954214 3 6 C 23 1 H 1.0972029 24 6 C 25 6 C 1.5245976 25 6 C 26 6 C 1.5266516 26 6 C 27 8 O 1.4372323 27 8 O 28 6 C 1.3421089 28 6 C 29 8 O 1.2076196 28 6 C 30 7 N 1.3642889 30 7 N 31 6 C 1.4536780 1 7 N 32 6 C 1.4723173 31 6 C 32 6 C 1.5378195 33 6 C 34 6 C 1.5289217 34 6 C 35 6 C 1.5248971 35 6 C 36 6 C 1.5375180 36 6 C 37 6 C 1.5333831 38 6 C 39 6 C 1.5239602 39 6 C 40 6 C 1.5215752 40 6 C 41 8 O 1.4364104 41 8 O 42 6 C 1.3301623 42 6 C 43 8 O 1.2251728 42 6 C 44 7 N 1.3450649 44 7 N 45 6 C 1.4415787 7 7 N 46 6 C 1.4685109 47 6 C 48 6 C 1.5274662 48 6 C 49 6 C 1.5344909 49 6 C 50 6 C 1.5297933 50 6 C 51 6 C 1.5297554 52 6 C 53 6 C 1.5239997 53 6 C 54 6 C 1.5228586 54 6 C 55 8 O 1.4374140 55 8 O 56 6 C 1.3495405 56 6 C 57 8 O 1.2076863 56 6 C 58 7 N 1.3604514 58 7 N 59 6 C 1.4476436 9 7 N 60 6 C 1.4580403 61 6 C 62 6 C 1.5292423 62 6 C 63 6 C 1.5392938 63 6 C 64 6 C 1.5254019 64 6 C 65 6 C 1.5265922 24 6 C 66 1 H 1.0872929 24 6 C 67 1 H 1.0864363 24 6 C 68 1 H 1.0877292 25 6 C 69 1 H 1.0922028 25 6 C 70 1 H 1.0904018 26 6 C 71 1 H 1.0935910 26 6 C 72 1 H 1.0915554 30 7 N 73 1 H 1.0099464 31 6 C 74 1 H 1.0918488 31 6 C 75 1 H 1.0972297 33 6 C 76 1 H 1.0929508 33 6 C 77 1 H 1.0908810 34 6 C 78 1 H 1.0903449 34 6 C 79 1 H 1.0896491 35 6 C 80 1 H 1.0896949 35 6 C 81 1 H 1.0917020 36 6 C 82 1 H 1.0913200 36 6 C 83 1 H 1.0909514 37 6 C 84 1 H 1.0868974 37 6 C 85 1 H 1.0927856 38 6 C 86 1 H 1.0873469 38 6 C 87 1 H 1.0874029 38 6 C 88 1 H 1.0861984 39 6 C 89 1 H 1.0907562 39 6 C 90 1 H 1.0908396 40 6 C 91 1 H 1.0953010 40 6 C 92 1 H 1.0958014 44 7 N 93 1 H 1.0094464 (min) 45 6 C 94 1 H 1.0941270 45 6 C 95 1 H 1.0993967 47 6 C 96 1 H 1.0877818 47 6 C 97 1 H 1.0896189 48 6 C 98 1 H 1.0897633 48 6 C 99 1 H 1.0898908 49 6 C 100 1 H 1.0897494 49 6 C 101 1 H 1.0902240 50 6 C 102 1 H 1.0907294 50 6 C 103 1 H 1.0914916 51 6 C 104 1 H 1.0879962 51 6 C 105 1 H 1.0944769 52 6 C 106 1 H 1.0860600 52 6 C 107 1 H 1.0868512 52 6 C 108 1 H 1.0870856 53 6 C 109 1 H 1.0916448 53 6 C 110 1 H 1.0920557 54 6 C 111 1 H 1.0952859 54 6 C 112 1 H 1.0952373 59 6 C 114 1 H 1.0927167 59 6 C 115 1 H 1.0953186 61 6 C 116 1 H 1.0946541 61 6 C 117 1 H 1.0915282 62 6 C 118 1 H 1.0902737 62 6 C 119 1 H 1.0913948 63 6 C 120 1 H 1.0901977 63 6 C 121 1 H 1.0912024 64 6 C 122 1 H 1.0904477 64 6 C 123 1 H 1.0912230 65 6 C 124 1 H 1.0883683 65 6 C 125 1 H 1.0909439 113 1 H 126 7 N 1.0191922 126 7 N 127 1 H 1.0303009 126 7 N 128 1 H 1.0170205 58 7 N 129 1 H 1.0165796 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0919021 1.1029252 1.0860600 6 C 6 C 22 1.5291307 1.5431978 1.5215752 1 H 7 N 6 1.0170810 1.0303009 1.0094464 6 C 7 N 15 1.4395788 1.4780324 1.3450649 6 C 8 O 9 1.3303719 1.4374140 1.2076196 7 N 42 Mo 3 1.9903499 2.0017995 1.9715019 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -15.43 -5.24 11.87 17.58 20.02 24.57 eigval : 28.33 30.25 32.20 35.70 38.25 43.65 eigval : 48.77 51.41 55.43 63.62 67.51 68.99 eigval : 74.17 78.88 83.51 86.62 90.43 94.48 eigval : 96.37 100.33 110.22 112.86 117.54 127.20 eigval : 132.11 135.95 141.66 150.57 156.27 165.86 eigval : 168.35 176.49 178.20 181.17 189.92 197.13 eigval : 198.54 205.93 209.03 217.51 218.87 226.53 eigval : 227.89 236.86 238.44 247.06 249.22 261.33 eigval : 265.05 268.71 272.88 278.52 282.48 287.76 eigval : 296.89 305.95 312.80 319.04 325.44 333.87 eigval : 341.64 347.32 352.37 355.58 372.44 372.61 eigval : 379.65 388.36 399.40 403.25 406.84 418.67 eigval : 422.27 430.61 438.89 445.82 463.25 469.04 eigval : 473.98 478.38 484.59 489.41 513.37 517.04 eigval : 538.68 544.71 548.42 556.04 559.75 561.27 eigval : 579.09 579.33 585.77 602.08 603.75 611.59 eigval : 636.62 643.99 668.71 684.94 685.42 689.39 eigval : 693.30 699.37 745.24 758.38 764.66 775.29 eigval : 787.26 792.16 796.95 800.16 803.67 810.22 eigval : 811.94 837.74 848.42 851.93 853.66 873.35 eigval : 893.48 894.78 896.22 896.80 899.83 901.99 eigval : 904.89 906.71 910.18 912.84 937.50 940.70 eigval : 941.24 951.47 953.19 958.31 963.55 967.33 eigval : 967.90 969.02 974.04 977.26 979.99 986.02 eigval : 987.76 992.41 1002.20 1006.76 1012.69 1014.10 eigval : 1015.46 1022.48 1028.06 1032.86 1040.39 1045.46 eigval : 1063.56 1072.74 1073.17 1076.99 1089.38 1091.14 eigval : 1092.12 1092.86 1094.73 1098.96 1102.03 1104.88 eigval : 1110.91 1112.80 1113.75 1120.42 1126.61 1130.11 eigval : 1131.42 1132.80 1135.53 1136.21 1136.87 1140.16 eigval : 1141.76 1145.98 1147.79 1148.06 1148.27 1150.25 eigval : 1151.31 1156.11 1157.72 1158.42 1162.75 1164.07 eigval : 1173.60 1179.30 1181.00 1187.67 1192.64 1200.69 eigval : 1203.46 1206.18 1214.07 1215.51 1217.50 1223.66 eigval : 1224.20 1224.28 1227.32 1233.97 1234.92 1235.31 eigval : 1241.50 1242.47 1244.71 1252.56 1253.01 1253.15 eigval : 1256.11 1257.16 1259.64 1260.34 1262.14 1274.52 eigval : 1289.64 1291.63 1294.01 1306.33 1307.74 1308.77 eigval : 1312.59 1316.99 1319.64 1320.63 1323.74 1325.95 eigval : 1327.62 1332.04 1333.89 1334.03 1337.40 1338.35 eigval : 1341.57 1342.56 1345.69 1346.94 1347.22 1348.20 eigval : 1349.13 1349.28 1349.60 1354.44 1356.29 1356.85 eigval : 1360.02 1364.82 1386.58 1409.58 1411.50 1412.51 eigval : 1418.00 1429.51 1430.52 1441.30 1446.98 1448.25 eigval : 1456.35 1462.61 1463.89 1469.32 1470.17 1471.77 eigval : 1472.66 1473.59 1478.85 1480.04 1480.83 1483.17 eigval : 1483.72 1489.05 1489.17 1490.89 1491.08 1491.76 eigval : 1493.39 1495.06 1495.26 1495.60 1496.00 1500.26 eigval : 1502.30 1504.56 1507.33 1511.67 1513.77 1515.39 eigval : 1519.08 1525.13 1529.93 1693.18 1754.48 1761.66 eigval : 2816.66 2833.17 2848.97 2887.43 2896.40 2899.88 eigval : 2917.70 2920.01 2921.33 2922.88 2924.27 2937.07 eigval : 2937.29 2939.03 2941.39 2942.58 2945.38 2955.59 eigval : 2955.82 2956.83 2962.05 2963.36 2966.26 2969.62 eigval : 2969.84 2970.05 2972.65 2974.32 2975.47 2976.71 eigval : 2977.07 2980.50 2980.67 2980.83 2982.38 2983.32 eigval : 2983.77 2984.99 2987.84 2989.62 2992.47 2992.74 eigval : 2993.52 2994.25 2994.85 2996.09 2996.23 3000.76 eigval : 3001.03 3002.52 3003.75 3005.39 3005.81 3010.40 eigval : 3010.65 3016.28 3020.51 3024.96 3027.58 3035.29 eigval : 3038.02 3038.15 3041.99 3042.10 3042.59 3046.56 eigval : 3051.36 3054.99 3056.17 3162.73 3282.83 3348.82 eigval : 3382.71 3407.32 3440.85 reduced masses (amu) 1: 18.17 2: 13.57 3: 17.69 4: 15.90 5: 19.29 6: 15.79 7: 8.59 8: 11.95 9: 10.26 10: 11.29 11: 11.26 12: 12.09 13: 11.39 14: 10.22 15: 10.99 16: 13.46 17: 11.11 18: 11.07 19: 11.13 20: 11.42 21: 11.43 22: 9.69 23: 11.54 24: 13.04 25: 12.80 26: 13.66 27: 13.36 28: 15.29 29: 13.88 30: 12.81 31: 11.12 32: 10.78 33: 10.40 34: 11.76 35: 11.84 36: 14.64 37: 13.29 38: 16.32 39: 9.76 40: 10.47 41: 13.13 42: 13.94 43: 12.57 44: 16.39 45: 13.54 46: 10.90 47: 19.12 48: 18.90 49: 20.77 50: 14.15 51: 16.70 52: 9.33 53: 2.01 54: 10.26 55: 8.30 56: 13.38 57: 11.49 58: 12.24 59: 16.90 60: 10.76 61: 13.60 62: 11.88 63: 14.11 64: 12.30 65: 10.02 66: 15.45 67: 20.91 68: 22.28 69: 13.30 70: 11.28 71: 10.01 72: 8.81 73: 9.98 74: 13.78 75: 9.84 76: 16.08 77: 14.53 78: 10.89 79: 10.92 80: 10.63 81: 8.43 82: 10.44 83: 10.23 84: 10.10 85: 10.68 86: 9.39 87: 9.88 88: 8.81 89: 9.63 90: 10.02 91: 9.80 92: 10.64 93: 11.20 94: 11.19 95: 5.99 96: 3.35 97: 9.62 98: 9.00 99: 9.82 100: 9.21 101: 10.09 102: 9.02 103: 6.99 104: 3.88 105: 9.79 106: 9.29 107: 9.29 108: 4.98 109: 8.70 110: 9.32 111: 11.66 112: 12.20 113: 12.34 114: 12.19 115: 11.97 116: 11.84 117: 9.01 118: 8.85 119: 3.45 120: 8.58 121: 1.90 122: 1.93 123: 4.28 124: 3.94 125: 4.15 126: 5.25 127: 5.37 128: 6.44 129: 5.57 130: 5.23 131: 6.02 132: 7.61 133: 6.17 134: 3.84 135: 4.36 136: 6.83 137: 6.13 138: 7.29 139: 7.60 140: 8.07 141: 7.54 142: 8.20 143: 7.98 144: 6.15 145: 5.99 146: 7.93 147: 7.82 148: 7.66 149: 8.19 150: 7.39 151: 7.92 152: 8.18 153: 8.31 154: 7.72 155: 5.91 156: 8.94 157: 8.12 158: 9.24 159: 8.85 160: 6.87 161: 10.05 162: 8.11 163: 9.35 164: 10.41 165: 8.29 166: 10.99 167: 8.02 168: 7.58 169: 7.98 170: 9.36 171: 9.78 172: 8.65 173: 8.06 174: 8.08 175: 8.72 176: 8.26 177: 6.62 178: 7.70 179: 7.80 180: 8.38 181: 9.49 182: 8.11 183: 9.34 184: 7.70 185: 9.82 186: 6.90 187: 7.05 188: 7.59 189: 8.08 190: 7.38 191: 8.42 192: 8.04 193: 7.32 194: 8.63 195: 5.55 196: 6.20 197: 6.41 198: 6.06 199: 6.11 200: 8.23 201: 6.54 202: 5.97 203: 8.29 204: 7.50 205: 7.95 206: 8.02 207: 7.12 208: 2.68 209: 2.72 210: 4.08 211: 4.79 212: 4.11 213: 4.27 214: 4.14 215: 4.41 216: 4.24 217: 3.63 218: 3.62 219: 4.01 220: 3.68 221: 4.51 222: 4.15 223: 3.39 224: 3.32 225: 3.36 226: 3.17 227: 2.73 228: 2.93 229: 1.88 230: 5.17 231: 3.47 232: 3.02 233: 5.77 234: 4.55 235: 3.79 236: 3.80 237: 4.95 238: 3.61 239: 3.67 240: 3.36 241: 4.03 242: 4.25 243: 3.47 244: 3.77 245: 4.25 246: 4.02 247: 3.96 248: 4.24 249: 3.53 250: 4.16 251: 4.23 252: 4.69 253: 4.53 254: 4.02 255: 3.55 256: 4.40 257: 4.29 258: 4.83 259: 4.89 260: 4.08 261: 4.83 262: 4.48 263: 4.12 264: 3.71 265: 3.98 266: 8.39 267: 8.19 268: 3.18 269: 3.15 270: 3.14 271: 1.89 272: 9.03 273: 2.10 274: 2.58 275: 1.85 276: 1.95 277: 1.91 278: 1.84 279: 1.90 280: 1.86 281: 1.86 282: 1.87 283: 1.86 284: 1.92 285: 1.88 286: 1.87 287: 1.92 288: 1.89 289: 1.87 290: 1.86 291: 1.54 292: 1.56 293: 1.52 294: 1.53 295: 1.87 296: 1.63 297: 1.60 298: 1.87 299: 1.92 300: 1.94 301: 1.84 302: 1.85 303: 1.79 304: 1.81 305: 1.81 306: 1.91 307: 1.88 308: 1.80 309: 1.71 310: 13.06 311: 13.24 312: 13.20 313: 1.75 314: 1.75 315: 1.86 316: 1.71 317: 1.56 318: 1.75 319: 1.76 320: 1.96 321: 1.70 322: 1.98 323: 1.76 324: 1.76 325: 1.81 326: 1.74 327: 1.47 328: 1.46 329: 1.74 330: 1.70 331: 1.83 332: 1.79 333: 1.71 334: 1.85 335: 1.89 336: 1.84 337: 1.75 338: 1.78 339: 1.96 340: 1.64 341: 1.76 342: 1.86 343: 1.67 344: 1.80 345: 1.76 346: 1.96 347: 1.75 348: 1.73 349: 1.77 350: 1.92 351: 1.87 352: 1.74 353: 1.61 354: 1.99 355: 1.52 356: 1.66 357: 1.57 358: 1.84 359: 1.84 360: 1.77 361: 1.61 362: 1.49 363: 1.63 364: 1.75 365: 1.54 366: 1.56 367: 1.58 368: 1.64 369: 1.62 370: 1.71 371: 1.56 372: 1.90 373: 1.70 374: 1.96 375: 1.71 376: 1.62 377: 1.94 378: 1.64 379: 1.56 380: 1.59 381: 1.59 382: 1.85 383: 1.88 384: 1.77 385: 1.73 386: 1.84 387: 1.84 IR intensities (km·mol⁻¹) 1: 0.58 2: 0.64 3: 1.00 4: 0.64 5: 1.38 6: 0.72 7: 0.13 8: 0.20 9: 0.21 10: 0.33 11: 0.14 12: 0.46 13: 0.67 14: 0.16 15: 0.06 16: 0.21 17: 0.51 18: 0.64 19: 0.22 20: 1.29 21: 1.30 22: 0.52 23: 0.18 24: 1.48 25: 18.60 26: 1.72 27: 3.42 28: 3.68 29: 4.11 30: 1.26 31: 1.61 32: 1.32 33: 0.95 34: 2.92 35: 5.21 36: 2.63 37: 1.50 38: 7.57 39: 2.49 40: 0.34 41: 7.65 42: 0.82 43: 12.77 44: 9.97 45: 1.33 46: 5.08 47: 2.96 48: 1.50 49: 3.01 50: 8.52 51: 1.03 52: 1.77 53: 0.09 54: 12.67 55: 8.26 56: 0.72 57: 3.50 58: 5.71 59: 3.07 60: 22.50 61: 5.94 62: 5.82 63: 9.14 64: 4.67 65: 5.04 66: 20.85 67: 11.57 68: 23.71 69: 28.08 70: 21.16 71: 24.48 72: 23.46 73: 46.02 74: 44.99 75: 1.92 76: 16.74 77: 22.33 78: 14.25 79: 19.28 80: 0.52 81: 1.75 82: 0.68 83: 5.79 84: 2.42 85: 24.05 86: 1.92 87: 3.28 88: 12.46 89: 10.96 90: 6.24 91: 1.26 92: 33.74 93: 7.74 94: 12.81 95:175.67 96: 38.20 97: 35.32 98: 38.37 99: 26.08 100: 3.28 101: 9.01 102: 31.92 103: 4.64 104: 67.46 105: 3.82 106: 1.15 107: 43.37 108: 66.37 109: 3.37 110: 3.51 111: 4.34 112: 26.25 113: 48.78 114: 77.68 115: 23.02 116: 88.31 117: 28.32 118: 5.55 119: 32.68 120: 8.19 121: 6.68 122: 4.03 123: 11.23 124: 11.60 125: 10.95 126: 15.40 127: 1.80 128: 6.67 129: 12.60 130: 3.15 131: 6.99 132: 14.00 133: 3.37 134: 2.55 135: 13.47 136: 1.63 137: 2.30 138: 1.40 139: 4.12 140: 5.07 141: 6.16 142: 3.45 143: 15.85 144: 7.24 145: 7.70 146: 7.83 147: 2.70 148: 9.16 149: 10.74 150: 22.01 151: 18.54 152: 39.91 153: 10.10 154: 16.92 155: 1.95 156: 20.93 157: 20.11 158: 51.14 159: 15.19 160: 4.68 161: 8.37 162: 19.81 163: 53.75 164: 74.05 165: 25.48 166: 81.88 167: 19.41 168: 29.49 169: 14.59 170: 12.30 171: 12.94 172: 63.62 173: 7.83 174: 66.12 175: 4.21 176: 5.52 177: 33.70 178: 37.05 179: 58.92 180: 47.14 181: 17.89 182: 2.73 183: 72.17 184: 25.38 185:118.99 186: 45.70 187: 2.69 188: 10.67 189: 52.88 190: 26.08 191:158.98 192:124.40 193: 38.09 194:122.86 195: 34.76 196: 50.40 197: 1.04 198: 17.83 199: 77.29 200: 5.17 201: 84.23 202: 27.60 203: 4.86 204: 2.40 205: 15.46 206: 19.84 207:131.74 208: 19.69 209: 16.22 210: 29.25 211:210.62 212: 16.65 213: 1.68 214: 12.39 215: 22.84 216: 20.99 217: 6.79 218: 3.58 219: 3.75 220: 19.55 221: 15.02 222: 17.76 223: 6.70 224: 4.66 225: 9.73 226: 3.87 227: 13.39 228: 5.04 229: 1.53 230: 23.73 231: 16.22 232: 4.64 233: 36.49 234: 78.05 235: 4.56 236: 39.63 237:101.18 238: 18.42 239: 24.61 240: 1.72 241: 11.52 242: 16.30 243: 35.42 244: 5.12 245: 34.70 246: 9.48 247: 1.75 248: 3.81 249:111.06 250: 5.94 251: 7.30 252: 2.80 253: 1.61 254: 6.29 255: 6.21 256: 2.57 257: 16.65 258: 15.74 259: 17.69 260: 17.16 261: 26.62 262: 3.51 263: 2.06 264: 0.76 265: 65.15 266:508.33 267:552.84 268: 7.69 269: 2.59 270: 1.59 271: 9.30 272:629.82 273: 33.92 274:126.87 275: 31.25 276: 10.61 277: 6.83 278: 1.25 279: 3.14 280: 0.44 281: 7.40 282: 0.30 283: 1.17 284: 1.98 285: 13.50 286: 2.88 287: 1.67 288: 3.95 289: 0.15 290: 0.90 291: 4.84 292: 2.58 293: 5.66 294: 6.56 295: 2.38 296: 1.73 297: 1.01 298: 3.39 299: 0.19 300: 1.13 301: 1.66 302: 0.19 303: 3.26 304: 17.61 305: 90.65 306: 6.29 307: 1.11 308: 1.01 309: 47.93 310:684.63 311:802.28 312:718.33 313: 38.47 314: 51.87 315: 20.82 316: 58.00 317: 52.85 318: 91.27 319: 35.48 320: 29.53 321: 42.87 322: 29.04 323: 25.67 324: 34.97 325: 52.01 326: 24.46 327: 29.71 328: 38.43 329: 19.30 330: 25.90 331: 44.75 332: 63.49 333: 8.09 334: 9.62 335: 16.72 336: 5.44 337: 12.35 338: 7.28 339: 26.85 340: 6.26 341: 0.10 342: 4.96 343: 18.81 344: 35.27 345: 13.06 346: 38.68 347: 38.80 348: 10.19 349: 14.75 350: 6.23 351: 53.68 352:112.35 353: 20.55 354: 27.54 355: 21.92 356: 23.82 357: 82.13 358: 5.57 359:116.87 360: 47.83 361: 26.12 362: 27.57 363:116.27 364:156.93 365: 44.40 366:182.71 367: 15.55 368: 50.19 369: 50.02 370: 50.69 371: 64.95 372: 58.50 373: 42.65 374: 51.01 375: 36.15 376: 43.94 377: 40.96 378: 34.21 379: 31.12 380: 27.53 381: 24.37 382:996.63 383:275.68 384:220.81 385: 19.29 386: 33.02 387: 63.37 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: 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385: 0.00 386: 0.00 387: 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 15.431852119972937 inverting freq 2 5.2385321466261336 ................................................... : SETUP : :.................................................: : # frequencies 381 : : # 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 15.43 -2.13152 ( 0.90%) -1.40478 ( 99.10%) -1.41132 2 5.24 -2.77152 ( 0.01%) -1.72479 ( 99.99%) -1.72491 3 11.87 -2.28687 ( 0.32%) -1.48247 ( 99.68%) -1.48502 4 17.58 -2.05418 ( 1.51%) -1.36609 ( 98.49%) -1.37646 5 20.02 -1.97741 ( 2.51%) -1.32768 ( 97.49%) -1.34396 6 24.57 -1.85613 ( 5.51%) -1.26699 ( 94.49%) -1.29946 7 28.33 -1.77195 ( 9.34%) -1.22485 ( 90.66%) -1.27596 8 30.25 -1.73305 ( 11.82%) -1.20537 ( 88.18%) -1.26774 9 32.20 -1.69618 ( 14.68%) -1.18690 ( 85.32%) -1.26164 10 35.70 -1.63526 ( 20.62%) -1.15637 ( 79.38%) -1.25512 11 38.25 -1.59436 ( 25.52%) -1.13587 ( 74.48%) -1.25287 12 43.65 -1.51637 ( 36.75%) -1.09675 ( 63.25%) -1.25097 13 48.77 -1.45093 ( 47.52%) -1.06389 ( 52.48%) -1.24782 14 51.41 -1.41994 ( 52.77%) -1.04832 ( 47.23%) -1.24443 15 55.43 -1.37550 ( 60.17%) -1.02598 ( 39.83%) -1.23630 16 63.62 -1.29443 ( 72.39%) -0.98517 ( 27.61%) -1.20904 17 67.51 -1.25955 ( 76.88%) -0.96758 ( 23.12%) -1.19203 18 68.99 -1.24687 ( 78.37%) -0.96118 ( 21.63%) -1.18509 19 74.17 -1.20437 ( 82.88%) -0.93972 ( 17.12%) -1.15907 20 78.88 -1.16831 ( 86.10%) -0.92149 ( 13.90%) -1.13401 21 83.51 -1.13498 ( 88.61%) -0.90461 ( 11.39%) -1.10874 22 86.62 -1.11358 ( 90.01%) -0.89375 ( 9.99%) -1.09161 23 90.43 -1.08847 ( 91.45%) -0.88101 ( 8.55%) -1.07074 24 94.48 -1.06295 ( 92.73%) -0.86804 ( 7.27%) -1.04877 25 96.37 -1.05143 ( 93.24%) -0.86217 ( 6.76%) -1.03864 26 100.33 -1.02800 ( 94.19%) -0.85024 ( 5.81%) -1.01767 27 110.22 -0.97346 ( 95.94%) -0.82238 ( 4.06%) -0.96732 28 112.86 -0.95979 ( 96.29%) -0.81537 ( 3.71%) -0.95443 29 117.54 -0.93634 ( 96.83%) -0.80334 ( 3.17%) -0.93212 30 127.20 -0.89085 ( 97.67%) -0.77993 ( 2.33%) -0.88827 31 132.11 -0.86913 ( 97.99%) -0.76871 ( 2.01%) -0.86711 32 135.95 -0.85276 ( 98.20%) -0.76024 ( 1.80%) -0.85110 33 141.66 -0.82926 ( 98.47%) -0.74804 ( 1.53%) -0.82802 34 150.57 -0.79457 ( 98.80%) -0.72997 ( 1.20%) -0.79380 35 156.27 -0.77355 ( 98.96%) -0.71897 ( 1.04%) -0.77298 36 165.86 -0.73998 ( 99.18%) -0.70132 ( 0.82%) -0.73966 37 168.35 -0.73162 ( 99.23%) -0.69691 ( 0.77%) -0.73135 38 176.49 -0.70519 ( 99.36%) -0.68291 ( 0.64%) -0.70505 39 178.20 -0.69981 ( 99.38%) -0.68006 ( 0.62%) -0.69969 40 181.17 -0.69061 ( 99.42%) -0.67516 ( 0.58%) -0.69052 41 189.92 -0.66445 ( 99.52%) -0.66118 ( 0.48%) -0.66443 42 197.13 -0.64392 ( 99.59%) -0.65015 ( 0.41%) -0.64395 43 198.54 -0.64000 ( 99.60%) -0.64804 ( 0.40%) -0.64003 44 205.93 -0.62000 ( 99.65%) -0.63722 ( 0.35%) -0.62006 45 209.03 -0.61183 ( 99.67%) -0.63278 ( 0.33%) -0.61190 46 217.51 -0.59024 ( 99.72%) -0.62100 ( 0.28%) -0.59033 47 218.87 -0.58688 ( 99.73%) -0.61916 ( 0.27%) -0.58697 48 226.53 -0.56835 ( 99.76%) -0.60897 ( 0.24%) -0.56845 49 227.89 -0.56515 ( 99.77%) -0.60720 ( 0.23%) -0.56525 50 236.86 -0.54453 ( 99.80%) -0.59576 ( 0.20%) -0.54463 51 238.44 -0.54098 ( 99.81%) -0.59378 ( 0.19%) -0.54108 52 247.06 -0.52220 ( 99.83%) -0.58327 ( 0.17%) -0.52231 53 249.22 -0.51762 ( 99.84%) -0.58070 ( 0.16%) -0.51773 54 261.33 -0.49279 ( 99.87%) -0.56663 ( 0.13%) -0.49289 55 265.05 -0.48546 ( 99.87%) -0.56244 ( 0.13%) -0.48556 56 268.71 -0.47837 ( 99.88%) -0.55838 ( 0.12%) -0.47847 57 272.88 -0.47045 ( 99.89%) -0.55383 ( 0.11%) -0.47055 58 278.52 -0.45998 ( 99.90%) -0.54777 ( 0.10%) -0.46007 59 282.48 -0.45278 ( 99.90%) -0.54358 ( 0.10%) -0.45287 60 287.76 -0.44338 ( 99.91%) -0.53810 ( 0.09%) -0.44347 61 296.89 -0.42766 ( 99.92%) -0.52884 ( 0.08%) -0.42774 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.898E+30 36324.469 212.248 232.877 ROT 0.997E+08 888.752 2.981 39.582 INT 0.896E+38 37213.221 215.229 272.459 TR 0.239E+29 1481.254 4.968 46.069 TOT 38694.4753 220.1968 318.5286 1332.7236 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.616636E-01 0.118718E+01 0.151343E+00 0.103584E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -170.599815827857 Eh :: ::.................................................:: :: total energy -171.635654635050 Eh :: :: zero point energy 1.125518440871 Eh :: :: G(RRHO) w/o ZPVE -0.089679633678 Eh :: :: G(RRHO) contrib. 1.035838807193 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -171.635654635050 Eh | | TOTAL ENTHALPY -170.448472622752 Eh | | TOTAL FREE ENERGY -170.599815827857 Eh | | GRADIENT NORM 0.000641392150 Eh/α | | HOMO-LUMO GAP 2.207759136724 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:31.993 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 18.870 sec * cpu-time: 0 d, 0 h, 10 min, 14.878 sec * ratio c/w: 7.796 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.290 sec * cpu-time: 0 d, 0 h, 0 min, 2.288 sec * ratio c/w: 7.891 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.072 sec * cpu-time: 0 d, 0 h, 1 min, 2.189 sec * ratio c/w: 7.704 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 10.179 sec * cpu-time: 0 d, 0 h, 9 min, 8.496 sec * ratio c/w: 7.816 speedup