----------------------------------------------------------- | ===================== | | 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 09:49:59.019 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 117 6 fragment masses (1/2) : 693.98 19.05 CMA distance (Bohr) : 4.540 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 264 : : # atomic orbitals 263 : : # shells 169 : : # electrons 265 : : 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 -141.9388206 -0.141939E+03 0.148E-05 2.23 0.0 T 2 -141.9388206 0.210321E-11 0.265E-05 2.23 340.3 T 3 -141.9388206 -0.235900E-11 0.114E-05 2.23 790.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6431788 -17.5018 ... ... ... ... 127 2.0000 -0.3581077 -9.7446 128 2.0000 -0.3558794 -9.6840 129 2.0000 -0.3072090 -8.3596 130 2.0000 -0.3029365 -8.2433 131 2.0000 -0.2907058 -7.9105 132 1.8501 -0.2432954 -6.6204 133 1.1499 -0.2399983 -6.5307 (HOMO) 134 -0.1579095 -4.2969 (LUMO) 135 -0.1412505 -3.8436 136 -0.0906153 -2.4658 137 -0.0407574 -1.1091 138 -0.0137483 -0.3741 ... ... ... 263 2.0809262 56.6249 ------------------------------------------------------------- HL-Gap 0.0820888 Eh 2.2337 eV Fermi-level -0.2203004 Eh -5.9947 eV SCC (total) 0 d, 0 h, 0 min, 0.181 sec SCC setup ... 0 min, 0.008 sec ( 4.681%) Dispersion ... 0 min, 0.004 sec ( 2.366%) classical contributions ... 0 min, 0.000 sec ( 0.251%) integral evaluation ... 0 min, 0.016 sec ( 8.656%) iterations ... 0 min, 0.051 sec ( 27.883%) molecular gradient ... 0 min, 0.100 sec ( 55.275%) printout ... 0 min, 0.002 sec ( 0.867%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.170415827495 Eh :: :: total w/o Gsasa/hb -140.132900589789 Eh :: :: gradient norm 0.092391211651 Eh/a0 :: :: HOMO-LUMO gap 2.233749302660 eV :: ::.................................................:: :: SCC energy -141.938820568211 Eh :: :: -> isotropic ES 0.075702838976 Eh :: :: -> anisotropic ES 0.050921019103 Eh :: :: -> anisotropic XC 0.083029769198 Eh :: :: -> dispersion -0.151743374505 Eh :: :: -> Gsolv -0.039386957691 Eh :: :: -> Gelec -0.001871719985 Eh :: :: -> Gsasa -0.042039117578 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.759473955639 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : 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 1.1158206521677580E-002 Lowest eigenvalues of input Hessian 0.010000 0.011154 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011176 0.011228 0.011317 0.011411 0.011433 0.011552 0.011635 0.011751 0.011766 0.011910 Highest eigenvalues 1.300725 1.342658 1.351057 1.363910 1.366907 1.370557 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -141.9388206 -0.141939E+03 0.140E-05 2.23 0.0 T 2 -141.9388206 0.235616E-10 0.727E-05 2.23 124.0 T 3 -141.9388206 -0.236184E-10 0.112E-05 2.23 806.4 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.099 sec * total energy : -140.1704158 Eh change 0.8526513E-13 Eh gradient norm : 0.0923912 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3322495 α lambda -0.1790052E-01 maximum displ.: 0.0946351 α in ANC's #150, #234, #87, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -142.0254049 -0.142025E+03 0.566E-01 2.26 0.0 T 2 -141.9992470 0.261579E-01 0.241E+00 2.23 1.0 T 3 -142.0262185 -0.269715E-01 0.369E-01 2.25 1.0 T 4 -142.0267632 -0.544709E-03 0.216E-01 2.26 1.0 T 5 -142.0267779 -0.146495E-04 0.193E-01 2.25 1.0 T 6 -142.0269814 -0.203549E-03 0.104E-01 2.25 1.0 T 7 -142.0270266 -0.452475E-04 0.293E-02 2.26 1.0 T 8 -142.0270332 -0.657361E-05 0.669E-03 2.25 1.3 T 9 -142.0270333 -0.843240E-07 0.725E-03 2.25 1.2 T 10 -142.0270334 -0.439243E-07 0.708E-03 2.26 1.3 T 11 -142.0270336 -0.238554E-06 0.129E-03 2.25 7.0 T 12 -142.0270336 -0.143507E-07 0.318E-04 2.25 28.3 T 13 -142.0270336 -0.213063E-08 0.509E-04 2.25 17.7 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.099 sec * total energy : -140.1813006 Eh change -0.1088474E-01 Eh gradient norm : 0.0395955 Eh/α predicted -0.9939706E-02 ( -8.68%) displ. norm : 0.3272314 α lambda -0.5799520E-02 maximum displ.: 0.1140184 α in ANC's #87, #36, #66, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -142.0801192 -0.142080E+03 0.335E-01 2.21 0.0 T 2 -142.0650185 0.151007E-01 0.183E+00 2.18 1.0 T 3 -142.0806784 -0.156599E-01 0.824E-02 2.20 1.0 T 4 -142.0806224 0.559978E-04 0.122E-01 2.20 1.0 T 5 -142.0806417 -0.193257E-04 0.102E-01 2.20 1.0 T 6 -142.0807104 -0.686633E-04 0.243E-02 2.21 1.0 T 7 -142.0807135 -0.310144E-05 0.991E-03 2.20 1.0 T 8 -142.0807162 -0.274487E-05 0.722E-03 2.20 1.2 T 9 -142.0807162 0.292912E-07 0.342E-03 2.20 2.6 T 10 -142.0807165 -0.295532E-06 0.142E-03 2.20 6.4 T 11 -142.0807165 -0.203451E-08 0.118E-03 2.20 7.6 T 12 -142.0807165 -0.149571E-07 0.450E-04 2.20 20.0 T 13 -142.0807165 -0.307813E-08 0.256E-04 2.20 35.2 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.099 sec * total energy : -140.1840280 Eh change -0.2727455E-02 Eh gradient norm : 0.0135024 Eh/α predicted -0.3210692E-02 ( 17.72%) displ. norm : 0.1682999 α lambda -0.9441921E-03 maximum displ.: 0.0477066 α in ANC's #51, #19, #47, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -142.0768987 -0.142077E+03 0.107E-01 2.19 0.0 T 2 -142.0752989 0.159981E-02 0.578E-01 2.19 1.0 T 3 -142.0769404 -0.164149E-02 0.487E-02 2.19 1.0 T 4 -142.0769318 0.854834E-05 0.596E-02 2.19 1.0 T 5 -142.0769386 -0.681190E-05 0.452E-02 2.19 1.0 T 6 -142.0769524 -0.137406E-04 0.557E-03 2.19 1.6 T 7 -142.0769526 -0.257256E-06 0.195E-03 2.19 4.6 T 8 -142.0769527 -0.737272E-07 0.134E-03 2.19 6.7 T 9 -142.0769527 -0.199841E-07 0.110E-03 2.19 8.2 T 10 -142.0769527 -0.646986E-08 0.284E-04 2.19 31.8 T 11 -142.0769527 -0.138067E-08 0.210E-04 2.19 42.9 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.099 sec * total energy : -140.1846616 Eh change -0.6335679E-03 Eh gradient norm : 0.0057206 Eh/α predicted -0.4854712E-03 ( -23.38%) displ. norm : 0.2368203 α lambda -0.5478027E-03 maximum displ.: 0.0760006 α in ANC's #19, #7, #47, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -142.0695152 -0.142070E+03 0.378E-02 2.18 0.0 T 2 -142.0694225 0.926539E-04 0.143E-01 2.18 1.0 T 3 -142.0695163 -0.938178E-04 0.362E-02 2.17 1.0 T 4 -142.0695213 -0.494881E-05 0.197E-02 2.18 1.0 T 5 -142.0695196 0.166224E-05 0.212E-02 2.18 1.0 T 6 -142.0695220 -0.241854E-05 0.732E-03 2.18 1.2 T 7 -142.0695225 -0.483820E-06 0.194E-03 2.18 4.7 T 8 -142.0695225 -0.161218E-07 0.990E-04 2.18 9.1 T 9 -142.0695226 -0.712166E-08 0.611E-04 2.18 14.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.099 sec * total energy : -140.1850496 Eh change -0.3880408E-03 Eh gradient norm : 0.0048314 Eh/α predicted -0.2892665E-03 ( -25.45%) displ. norm : 0.2799386 α lambda -0.3805785E-03 maximum displ.: 0.1003032 α in ANC's #19, #7, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -142.0669699 -0.142067E+03 0.416E-02 2.16 0.0 T 2 -142.0668832 0.867708E-04 0.139E-01 2.16 1.0 T 3 -142.0669735 -0.903204E-04 0.345E-02 2.16 1.0 T 4 -142.0669730 0.496643E-06 0.320E-02 2.16 1.0 T 5 -142.0669714 0.153766E-05 0.314E-02 2.16 1.0 T 6 -142.0669776 -0.618633E-05 0.510E-03 2.16 1.8 T 7 -142.0669779 -0.288475E-06 0.200E-03 2.16 4.5 T 8 -142.0669779 -0.201936E-07 0.921E-04 2.16 9.8 T 9 -142.0669779 -0.287892E-08 0.556E-04 2.16 16.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.099 sec * total energy : -140.1853289 Eh change -0.2793111E-03 Eh gradient norm : 0.0062235 Eh/α predicted -0.2052033E-03 ( -26.53%) displ. norm : 0.3141881 α lambda -0.3269083E-03 maximum displ.: 0.1196619 α in ANC's #7, #19, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -142.0679269 -0.142068E+03 0.556E-02 2.15 0.0 T 2 -142.0677044 0.222449E-03 0.218E-01 2.15 1.0 T 3 -142.0679336 -0.229139E-03 0.429E-02 2.14 1.0 T 4 -142.0679351 -0.155484E-05 0.323E-02 2.14 1.0 T 5 -142.0679353 -0.154297E-06 0.294E-02 2.15 1.0 T 6 -142.0679406 -0.530158E-05 0.398E-03 2.15 2.3 T 7 -142.0679407 -0.161405E-06 0.228E-03 2.15 4.0 T 8 -142.0679408 -0.291166E-07 0.908E-04 2.15 9.9 T 9 -142.0679408 -0.469848E-08 0.546E-04 2.15 16.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.099 sec * total energy : -140.1855734 Eh change -0.2445002E-03 Eh gradient norm : 0.0054961 Eh/α predicted -0.1796011E-03 ( -26.54%) displ. norm : 0.3314111 α lambda -0.2887497E-03 maximum displ.: 0.1433502 α in ANC's #7, #19, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -142.0714214 -0.142071E+03 0.648E-02 2.13 0.0 T 2 -142.0710761 0.345335E-03 0.271E-01 2.14 1.0 T 3 -142.0714321 -0.355985E-03 0.465E-02 2.13 1.0 T 4 -142.0714372 -0.514643E-05 0.285E-02 2.13 1.0 T 5 -142.0714377 -0.459641E-06 0.251E-02 2.14 1.0 T 6 -142.0714416 -0.389197E-05 0.299E-03 2.14 3.0 T 7 -142.0714416 -0.496367E-07 0.238E-03 2.14 3.8 T 8 -142.0714417 -0.455736E-07 0.698E-04 2.14 12.9 T 9 -142.0714417 -0.869193E-09 0.496E-04 2.14 18.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.099 sec * total energy : -140.1857864 Eh change -0.2129552E-03 Eh gradient norm : 0.0033653 Eh/α predicted -0.1602338E-03 ( -24.76%) displ. norm : 0.3097256 α lambda -0.2137056E-03 maximum displ.: 0.1461134 α in ANC's #7, #19, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -142.0745861 -0.142075E+03 0.582E-02 2.13 0.0 T 2 -142.0743204 0.265660E-03 0.237E-01 2.13 1.0 T 3 -142.0745960 -0.275578E-03 0.400E-02 2.13 1.0 T 4 -142.0746010 -0.497303E-05 0.217E-02 2.13 1.0 T 5 -142.0746011 -0.786547E-07 0.192E-02 2.13 1.0 T 6 -142.0746034 -0.234277E-05 0.225E-03 2.13 4.0 T 7 -142.0746034 -0.363571E-07 0.188E-03 2.13 4.8 T 8 -142.0746035 -0.313227E-07 0.651E-04 2.13 13.8 T 9 -142.0746035 -0.179284E-09 0.408E-04 2.13 22.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.099 sec * total energy : -140.1859450 Eh change -0.1585835E-03 Eh gradient norm : 0.0028706 Eh/α predicted -0.1171066E-03 ( -26.15%) displ. norm : 0.2924693 α lambda -0.1638093E-03 maximum displ.: 0.1435445 α in ANC's #7, #13, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -142.0758037 -0.142076E+03 0.553E-02 2.12 0.0 T 2 -142.0755732 0.230474E-03 0.223E-01 2.12 1.0 T 3 -142.0758123 -0.239102E-03 0.387E-02 2.12 1.0 T 4 -142.0758183 -0.601541E-05 0.175E-02 2.12 1.0 T 5 -142.0758183 0.255393E-07 0.149E-02 2.12 1.0 T 6 -142.0758198 -0.151229E-05 0.244E-03 2.12 3.7 T 7 -142.0758199 -0.679463E-07 0.131E-03 2.12 6.9 T 8 -142.0758199 -0.185768E-07 0.814E-04 2.12 11.1 T 9 -142.0758199 0.250111E-10 0.430E-04 2.12 21.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.099 sec * total energy : -140.1860696 Eh change -0.1246270E-03 Eh gradient norm : 0.0034637 Eh/α predicted -0.8892058E-04 ( -28.65%) displ. norm : 0.2953518 α lambda -0.1465481E-03 maximum displ.: 0.1489006 α in ANC's #7, #4, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -142.0754759 -0.142075E+03 0.497E-02 2.10 0.0 T 2 -142.0753065 0.169445E-03 0.192E-01 2.11 1.0 T 3 -142.0754830 -0.176537E-03 0.358E-02 2.10 1.0 T 4 -142.0754880 -0.503513E-05 0.174E-02 2.10 1.0 T 5 -142.0754882 -0.114574E-06 0.139E-02 2.11 1.0 T 6 -142.0754895 -0.132622E-05 0.301E-03 2.10 3.0 T 7 -142.0754896 -0.111723E-06 0.996E-04 2.10 9.1 T 8 -142.0754896 -0.126763E-07 0.878E-04 2.11 10.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1861808 Eh change -0.1112083E-03 Eh gradient norm : 0.0032777 Eh/α predicted -0.7966660E-04 ( -28.36%) displ. norm : 0.2855500 α lambda -0.1256498E-03 maximum displ.: 0.1477291 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -142.0741771 -0.142074E+03 0.470E-02 2.09 0.0 T 2 -142.0740181 0.158994E-03 0.190E-01 2.09 1.0 T 3 -142.0741818 -0.163724E-03 0.366E-02 2.09 1.0 T 4 -142.0741882 -0.637215E-05 0.150E-02 2.09 1.0 T 5 -142.0741883 -0.853723E-07 0.113E-02 2.09 1.0 T 6 -142.0741893 -0.948004E-06 0.335E-03 2.09 2.7 T 7 -142.0741894 -0.109559E-06 0.878E-04 2.09 10.3 T 8 -142.0741894 -0.153739E-07 0.805E-04 2.09 11.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.100 sec * total energy : -140.1862758 Eh change -0.9497091E-04 Eh gradient norm : 0.0024150 Eh/α predicted -0.6795194E-04 ( -28.45%) displ. norm : 0.2617376 α lambda -0.1045307E-03 maximum displ.: 0.1386403 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -142.0732040 -0.142073E+03 0.342E-02 2.07 0.0 T 2 -142.0731178 0.861781E-04 0.140E-01 2.07 1.0 T 3 -142.0732066 -0.888467E-04 0.263E-02 2.07 1.0 T 4 -142.0732097 -0.302422E-05 0.133E-02 2.07 1.0 T 5 -142.0732098 -0.905977E-07 0.929E-03 2.07 1.0 T 6 -142.0732105 -0.728251E-06 0.307E-03 2.07 2.9 T 7 -142.0732106 -0.753098E-07 0.670E-04 2.07 13.5 T 8 -142.0732106 -0.111057E-07 0.614E-04 2.07 14.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.100 sec * total energy : -140.1863544 Eh change -0.7860185E-04 Eh gradient norm : 0.0021013 Eh/α predicted -0.5584614E-04 ( -28.95%) displ. norm : 0.2333336 α lambda -0.8545447E-04 maximum displ.: 0.1263217 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -142.0727044 -0.142073E+03 0.316E-02 2.05 0.0 T 2 -142.0726101 0.942763E-04 0.144E-01 2.05 1.0 T 3 -142.0727073 -0.971859E-04 0.192E-02 2.05 1.0 T 4 -142.0727089 -0.161576E-05 0.106E-02 2.05 1.0 T 5 -142.0727089 -0.425182E-07 0.687E-03 2.05 1.3 T 6 -142.0727094 -0.461709E-06 0.229E-03 2.05 3.9 T 7 -142.0727094 -0.367190E-07 0.541E-04 2.05 16.7 T 8 -142.0727095 -0.122740E-07 0.310E-04 2.05 29.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1864201 Eh change -0.6573484E-04 Eh gradient norm : 0.0024304 Eh/α predicted -0.4505444E-04 ( -31.46%) displ. norm : 0.2261763 α lambda -0.7972735E-04 maximum displ.: 0.1218372 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -142.0733651 -0.142073E+03 0.222E-02 2.04 0.0 T 2 -142.0733184 0.467161E-04 0.981E-02 2.04 1.0 T 3 -142.0733669 -0.484665E-04 0.121E-02 2.04 1.0 T 4 -142.0733671 -0.189286E-06 0.105E-02 2.04 1.0 T 5 -142.0733671 -0.708129E-07 0.800E-03 2.04 1.1 T 6 -142.0733676 -0.434732E-06 0.185E-03 2.04 4.9 T 7 -142.0733676 -0.402305E-07 0.321E-04 2.04 28.0 T 8 -142.0733676 -0.269671E-08 0.491E-04 2.04 18.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.099 sec * total energy : -140.1864810 Eh change -0.6091089E-04 Eh gradient norm : 0.0024011 Eh/α predicted -0.4190663E-04 ( -31.20%) displ. norm : 0.2434588 α lambda -0.7486276E-04 maximum displ.: 0.1335172 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -142.0735575 -0.142074E+03 0.268E-02 2.02 0.0 T 2 -142.0734913 0.662083E-04 0.117E-01 2.03 1.0 T 3 -142.0735597 -0.684469E-04 0.152E-02 2.02 1.0 T 4 -142.0735603 -0.594065E-06 0.115E-02 2.02 1.0 T 5 -142.0735605 -0.195787E-06 0.845E-03 2.02 1.1 T 6 -142.0735609 -0.442739E-06 0.165E-03 2.02 5.5 T 7 -142.0735610 -0.396183E-07 0.479E-04 2.02 18.8 T 8 -142.0735610 -0.402943E-08 0.503E-04 2.02 17.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.099 sec * total energy : -140.1865364 Eh change -0.5538062E-04 Eh gradient norm : 0.0022546 Eh/α predicted -0.3966170E-04 ( -28.38%) displ. norm : 0.2473865 α lambda -0.7083541E-04 maximum displ.: 0.1306515 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -142.0753138 -0.142075E+03 0.226E-02 2.02 0.0 T 2 -142.0752724 0.414166E-04 0.921E-02 2.02 1.0 T 3 -142.0753155 -0.431125E-04 0.136E-02 2.02 1.0 T 4 -142.0753156 -0.171555E-06 0.116E-02 2.01 1.0 T 5 -142.0753160 -0.335154E-06 0.784E-03 2.02 1.2 T 6 -142.0753163 -0.346760E-06 0.222E-03 2.02 4.1 T 7 -142.0753164 -0.483716E-07 0.431E-04 2.02 20.9 T 8 -142.0753164 -0.139178E-08 0.479E-04 2.02 18.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1865847 Eh change -0.4830753E-04 Eh gradient norm : 0.0020590 Eh/α predicted -0.3758757E-04 ( -22.19%) displ. norm : 0.2511597 α lambda -0.6024445E-04 maximum displ.: 0.1348770 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -142.0751165 -0.142075E+03 0.188E-02 2.01 0.0 T 2 -142.0751043 0.122356E-04 0.506E-02 2.01 1.0 T 3 -142.0751169 -0.126114E-04 0.178E-02 2.01 1.0 T 4 -142.0751174 -0.490125E-06 0.132E-02 2.01 1.0 T 5 -142.0751179 -0.505942E-06 0.880E-03 2.01 1.0 T 6 -142.0751183 -0.420407E-06 0.189E-03 2.01 4.8 T 7 -142.0751183 -0.393959E-07 0.385E-04 2.01 23.4 T 8 -142.0751183 -0.774946E-09 0.415E-04 2.01 21.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.100 sec * total energy : -140.1866283 Eh change -0.4361336E-04 Eh gradient norm : 0.0019673 Eh/α predicted -0.3202395E-04 ( -26.57%) displ. norm : 0.3919209 α lambda -0.5811828E-04 maximum displ.: 0.2011725 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -142.0750956 -0.142075E+03 0.385E-02 1.99 0.0 T 2 -142.0750043 0.913159E-04 0.141E-01 1.99 1.0 T 3 -142.0750981 -0.938310E-04 0.290E-02 1.99 1.0 T 4 -142.0751012 -0.305141E-05 0.175E-02 1.99 1.0 T 5 -142.0751022 -0.104204E-05 0.106E-02 1.99 1.0 T 6 -142.0751028 -0.521909E-06 0.320E-03 1.99 2.8 T 7 -142.0751028 -0.653452E-07 0.745E-04 1.99 12.1 T 8 -142.0751028 -0.952468E-08 0.498E-04 1.99 18.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.099 sec * total energy : -140.1866852 Eh change -0.5684813E-04 Eh gradient norm : 0.0022532 Eh/α predicted -0.3104596E-04 ( -45.39%) displ. norm : 0.1656739 α lambda -0.4180494E-04 maximum displ.: 0.0788884 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -142.0748459 -0.142075E+03 0.112E-02 1.99 0.0 T 2 -142.0748433 0.261106E-05 0.232E-02 1.99 1.0 T 3 -142.0748459 -0.257171E-05 0.117E-02 1.99 1.0 T 4 -142.0748461 -0.238203E-06 0.961E-03 1.99 1.0 T 5 -142.0748464 -0.295745E-06 0.465E-03 1.99 1.9 T 6 -142.0748466 -0.126056E-06 0.186E-03 1.99 4.8 T 7 -142.0748466 -0.202804E-07 0.322E-04 1.99 28.0 T 8 -142.0748466 -0.194771E-08 0.304E-04 1.99 29.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1867198 Eh change -0.3465394E-04 Eh gradient norm : 0.0016516 Eh/α predicted -0.2148096E-04 ( -38.01%) displ. norm : 0.4276649 α lambda -0.7067787E-04 maximum displ.: 0.1968120 α in ANC's #4, #8, #7, ... * RMSD in coord.: 0.3741494 α energy gain -0.1630401E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9975174910559138E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010088 0.010184 0.010228 0.010273 0.010377 0.010533 0.010622 0.010629 0.010688 0.010914 Highest eigenvalues 1.356303 1.446363 1.462826 1.466726 1.477762 1.480141 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -142.0735880 -0.142074E+03 0.464E-02 1.98 0.0 T 2 -142.0734522 0.135784E-03 0.173E-01 1.98 1.0 T 3 -142.0735923 -0.140089E-03 0.313E-02 1.98 1.0 T 4 -142.0735954 -0.310279E-05 0.206E-02 1.98 1.0 T 5 -142.0735968 -0.137713E-05 0.123E-02 1.98 1.0 T 6 -142.0735976 -0.810916E-06 0.339E-03 1.98 2.7 T 7 -142.0735976 -0.608384E-07 0.123E-03 1.98 7.3 T 8 -142.0735977 -0.257486E-07 0.570E-04 1.98 15.8 T 9 -142.0735977 0.389349E-09 0.320E-04 1.98 28.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.099 sec * total energy : -140.1867714 Eh change -0.5157623E-04 Eh gradient norm : 0.0023867 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0312683 α lambda -0.2427384E-04 maximum displ.: 0.0111078 α in ANC's #18, #12, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -142.0744905 -0.142074E+03 0.151E-02 1.98 0.0 T 2 -142.0744778 0.126551E-04 0.558E-02 1.98 1.0 T 3 -142.0744907 -0.128515E-04 0.116E-02 1.98 1.0 T 4 -142.0744915 -0.818141E-06 0.294E-03 1.98 3.1 T 5 -142.0744915 0.257324E-07 0.316E-03 1.98 2.9 T 6 -142.0744915 -0.545598E-07 0.856E-04 1.98 10.5 T 7 -142.0744916 -0.107512E-07 0.246E-04 1.98 36.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.099 sec * total energy : -140.1867893 Eh change -0.1789356E-04 Eh gradient norm : 0.0011393 Eh/α predicted -0.1216413E-04 ( -32.02%) displ. norm : 0.1044946 α lambda -0.2945703E-04 maximum displ.: 0.0375037 α in ANC's #18, #7, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -142.0759904 -0.142076E+03 0.156E-02 1.98 0.0 T 2 -142.0759772 0.131560E-04 0.512E-02 1.98 1.0 T 3 -142.0759915 -0.142329E-04 0.123E-02 1.98 1.0 T 4 -142.0759919 -0.446691E-06 0.855E-03 1.98 1.1 T 5 -142.0759920 -0.112871E-06 0.524E-03 1.98 1.7 T 6 -142.0759922 -0.201469E-06 0.234E-03 1.98 3.8 T 7 -142.0759923 -0.391175E-07 0.535E-04 1.98 16.8 T 8 -142.0759923 -0.495254E-08 0.524E-04 1.98 17.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.100 sec * total energy : -140.1868090 Eh change -0.1968957E-04 Eh gradient norm : 0.0021035 Eh/α predicted -0.1480039E-04 ( -24.83%) displ. norm : 0.0312259 α lambda -0.1087279E-04 maximum displ.: 0.0108561 α in ANC's #7, #18, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -142.0754832 -0.142075E+03 0.410E-03 1.98 0.0 T 2 -142.0754829 0.310228E-06 0.764E-03 1.98 1.2 T 3 -142.0754832 -0.279221E-06 0.457E-03 1.98 2.0 T 4 -142.0754833 -0.798109E-07 0.261E-03 1.98 3.5 T 5 -142.0754833 -0.189611E-07 0.885E-04 1.98 10.2 T 6 -142.0754833 -0.529386E-08 0.268E-04 1.98 33.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.099 sec * total energy : -140.1868183 Eh change -0.9283132E-05 Eh gradient norm : 0.0015249 Eh/α predicted -0.5442481E-05 ( -41.37%) displ. norm : 0.1875568 α lambda -0.3235574E-04 maximum displ.: 0.0683670 α in ANC's #7, #3, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -142.0733456 -0.142073E+03 0.160E-02 1.99 0.0 T 2 -142.0733419 0.372648E-05 0.316E-02 1.99 1.0 T 3 -142.0733452 -0.328641E-05 0.158E-02 1.99 1.0 T 4 -142.0733449 0.264387E-06 0.162E-02 1.99 1.0 T 5 -142.0733461 -0.120470E-05 0.400E-03 1.99 2.3 T 6 -142.0733462 -0.119021E-06 0.103E-03 1.99 8.8 T 7 -142.0733462 -0.101650E-07 0.537E-04 1.99 16.8 T 8 -142.0733463 -0.248033E-08 0.323E-04 1.99 28.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1868404 Eh change -0.2215911E-04 Eh gradient norm : 0.0023096 Eh/α predicted -0.1643627E-04 ( -25.83%) displ. norm : 0.0467411 α lambda -0.1160486E-04 maximum displ.: 0.0190011 α in ANC's #7, #3, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -142.0737716 -0.142074E+03 0.127E-02 1.99 0.0 T 2 -142.0737552 0.164159E-04 0.583E-02 1.99 1.0 T 3 -142.0737722 -0.170619E-04 0.508E-03 1.99 1.8 T 4 -142.0737723 -0.754061E-07 0.378E-03 1.99 2.4 T 5 -142.0737724 -0.430938E-07 0.186E-03 1.99 4.9 T 6 -142.0737724 -0.312693E-07 0.665E-04 1.99 13.6 T 7 -142.0737724 -0.372671E-08 0.201E-04 1.99 44.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.100 sec * total energy : -140.1868501 Eh change -0.9632740E-05 Eh gradient norm : 0.0017223 Eh/α predicted -0.5815477E-05 ( -39.63%) displ. norm : 0.2229760 α lambda -0.3122711E-04 maximum displ.: 0.0906573 α in ANC's #7, #3, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -142.0758637 -0.142076E+03 0.201E-02 1.99 0.0 T 2 -142.0758537 0.100556E-04 0.489E-02 1.99 1.0 T 3 -142.0758632 -0.953543E-05 0.224E-02 1.99 1.0 T 4 -142.0758651 -0.192840E-05 0.113E-02 1.99 1.0 T 5 -142.0758653 -0.194743E-06 0.346E-03 1.99 2.6 T 6 -142.0758655 -0.164154E-06 0.166E-03 1.99 5.4 T 7 -142.0758655 -0.181103E-07 0.409E-04 1.99 22.1 T 8 -142.0758655 0.125735E-08 0.548E-04 1.99 16.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.100 sec * total energy : -140.1868734 Eh change -0.2336401E-04 Eh gradient norm : 0.0017012 Eh/α predicted -0.1597186E-04 ( -31.64%) displ. norm : 0.1067244 α lambda -0.8829680E-05 maximum displ.: 0.0438866 α in ANC's #7, #3, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -142.0751994 -0.142075E+03 0.772E-03 2.00 0.0 T 2 -142.0751978 0.158234E-05 0.196E-02 2.00 1.0 T 3 -142.0751993 -0.153285E-05 0.641E-03 2.00 1.4 T 4 -142.0751992 0.940274E-07 0.706E-03 2.00 1.3 T 5 -142.0751995 -0.257706E-06 0.130E-03 2.00 6.9 T 6 -142.0751995 -0.117971E-07 0.485E-04 2.00 18.6 T 7 -142.0751995 -0.201226E-08 0.141E-04 2.00 64.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.100 sec * total energy : -140.1868845 Eh change -0.1107312E-04 Eh gradient norm : 0.0010617 Eh/α predicted -0.4439170E-05 ( -59.91%) displ. norm : 0.1821036 α lambda -0.1604831E-04 maximum displ.: 0.0765767 α in ANC's #7, #3, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -142.0743809 -0.142074E+03 0.213E-02 2.00 0.0 T 2 -142.0743445 0.364502E-04 0.897E-02 2.00 1.0 T 3 -142.0743822 -0.377524E-04 0.103E-02 2.00 1.0 T 4 -142.0743822 0.481207E-07 0.105E-02 2.00 1.0 T 5 -142.0743826 -0.439791E-06 0.320E-03 2.00 2.8 T 6 -142.0743828 -0.142254E-06 0.164E-03 2.00 5.5 T 7 -142.0743828 -0.207135E-07 0.347E-04 2.00 26.0 T 8 -142.0743828 -0.301523E-08 0.176E-04 2.00 51.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.099 sec * total energy : -140.1869017 Eh change -0.1717802E-04 Eh gradient norm : 0.0006873 Eh/α predicted -0.8144791E-05 ( -52.59%) displ. norm : 0.1882903 α lambda -0.1141785E-04 maximum displ.: 0.0803869 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -142.0738001 -0.142074E+03 0.136E-02 2.01 0.0 T 2 -142.0737933 0.676658E-05 0.405E-02 2.01 1.0 T 3 -142.0738002 -0.688958E-05 0.981E-03 2.01 1.0 T 4 -142.0737998 0.397384E-06 0.120E-02 2.01 1.0 T 5 -142.0738005 -0.739355E-06 0.280E-03 2.01 3.2 T 6 -142.0738006 -0.825556E-07 0.152E-03 2.01 5.9 T 7 -142.0738006 -0.190294E-07 0.247E-04 2.01 36.5 T 8 -142.0738006 -0.651056E-09 0.210E-04 2.01 42.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1869148 Eh change -0.1313520E-04 Eh gradient norm : 0.0011049 Eh/α predicted -0.5802070E-05 ( -55.83%) displ. norm : 0.2015101 α lambda -0.1283131E-04 maximum displ.: 0.0907187 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -142.0737696 -0.142074E+03 0.138E-02 2.01 0.0 T 2 -142.0737636 0.604003E-05 0.389E-02 2.01 1.0 T 3 -142.0737697 -0.614438E-05 0.105E-02 2.01 1.0 T 4 -142.0737694 0.342142E-06 0.120E-02 2.01 1.0 T 5 -142.0737701 -0.740391E-06 0.311E-03 2.01 2.9 T 6 -142.0737702 -0.107886E-06 0.184E-03 2.01 4.9 T 7 -142.0737703 -0.273061E-07 0.242E-04 2.01 37.2 T 8 -142.0737703 -0.545214E-09 0.207E-04 2.01 43.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1869308 Eh change -0.1596666E-04 Eh gradient norm : 0.0011317 Eh/α predicted -0.6532408E-05 ( -59.09%) displ. norm : 0.2762165 α lambda -0.1877108E-04 maximum displ.: 0.1290657 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -142.0741656 -0.142074E+03 0.191E-02 2.02 0.0 T 2 -142.0741499 0.157825E-04 0.596E-02 2.02 1.0 T 3 -142.0741660 -0.161267E-04 0.134E-02 2.02 1.0 T 4 -142.0741655 0.439890E-06 0.148E-02 2.02 1.0 T 5 -142.0741667 -0.114736E-05 0.173E-03 2.02 5.2 T 6 -142.0741668 -0.778722E-07 0.119E-03 2.02 7.6 T 7 -142.0741668 -0.823604E-08 0.497E-04 2.02 18.2 T 8 -142.0741668 -0.207424E-08 0.262E-04 2.02 34.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.100 sec * total energy : -140.1869535 Eh change -0.2271864E-04 Eh gradient norm : 0.0008229 Eh/α predicted -0.9707028E-05 ( -57.27%) displ. norm : 0.3352317 α lambda -0.2111129E-04 maximum displ.: 0.1610412 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -142.0742940 -0.142074E+03 0.203E-02 2.01 0.0 T 2 -142.0742871 0.684337E-05 0.397E-02 2.01 1.0 T 3 -142.0742929 -0.582535E-05 0.208E-02 2.01 1.0 T 4 -142.0742926 0.319148E-06 0.201E-02 2.01 1.0 T 5 -142.0742947 -0.205207E-05 0.657E-03 2.01 1.4 T 6 -142.0742949 -0.255527E-06 0.132E-03 2.01 6.8 T 7 -142.0742949 -0.232107E-07 0.338E-04 2.01 26.7 T 8 -142.0742949 -0.105246E-09 0.321E-04 2.01 28.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1869785 Eh change -0.2502131E-04 Eh gradient norm : 0.0007821 Eh/α predicted -0.1108346E-04 ( -55.70%) displ. norm : 0.3341353 α lambda -0.2053729E-04 maximum displ.: 0.1643442 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -142.0747443 -0.142075E+03 0.238E-02 2.01 0.0 T 2 -142.0747189 0.253884E-04 0.722E-02 2.01 1.0 T 3 -142.0747441 -0.252286E-04 0.202E-02 2.01 1.0 T 4 -142.0747449 -0.736960E-06 0.153E-02 2.01 1.0 T 5 -142.0747457 -0.812026E-06 0.852E-03 2.01 1.1 T 6 -142.0747461 -0.411685E-06 0.126E-03 2.01 7.1 T 7 -142.0747461 -0.177217E-07 0.404E-04 2.01 22.3 T 8 -142.0747461 -0.744819E-09 0.317E-04 2.01 28.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.100 sec * total energy : -140.1870035 Eh change -0.2494074E-04 Eh gradient norm : 0.0006994 Eh/α predicted -0.1078249E-04 ( -56.77%) displ. norm : 0.3927281 α lambda -0.2326760E-04 maximum displ.: 0.1955002 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -142.0747243 -0.142075E+03 0.253E-02 2.00 0.0 T 2 -142.0747076 0.167235E-04 0.583E-02 2.00 1.0 T 3 -142.0747234 -0.157874E-04 0.250E-02 2.00 1.0 T 4 -142.0747244 -0.108914E-05 0.196E-02 2.00 1.0 T 5 -142.0747258 -0.132439E-05 0.103E-02 2.00 1.0 T 6 -142.0747264 -0.613877E-06 0.174E-03 2.00 5.2 T 7 -142.0747264 -0.351616E-07 0.391E-04 2.00 23.0 T 8 -142.0747264 -0.143291E-08 0.429E-04 2.00 21.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.100 sec * total energy : -140.1870327 Eh change -0.2924465E-04 Eh gradient norm : 0.0007551 Eh/α predicted -0.1243601E-04 ( -57.48%) displ. norm : 0.4179132 α lambda -0.2424477E-04 maximum displ.: 0.2103734 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -142.0745976 -0.142075E+03 0.280E-02 1.99 0.0 T 2 -142.0745785 0.191307E-04 0.622E-02 1.99 1.0 T 3 -142.0745971 -0.186270E-04 0.265E-02 1.99 1.0 T 4 -142.0745984 -0.124151E-05 0.211E-02 1.99 1.0 T 5 -142.0745999 -0.148369E-05 0.111E-02 1.99 1.0 T 6 -142.0746006 -0.704942E-06 0.218E-03 1.99 4.1 T 7 -142.0746006 -0.552764E-07 0.424E-04 1.99 21.2 T 8 -142.0746006 -0.156905E-08 0.518E-04 1.99 17.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.099 sec * total energy : -140.1870595 Eh change -0.2680658E-04 Eh gradient norm : 0.0007478 Eh/α predicted -0.1306865E-04 ( -51.25%) displ. norm : 0.2996475 α lambda -0.1591217E-04 maximum displ.: 0.1529278 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -142.0748377 -0.142075E+03 0.181E-02 1.98 0.0 T 2 -142.0748324 0.522815E-05 0.329E-02 1.98 1.0 T 3 -142.0748383 -0.587135E-05 0.122E-02 1.98 1.0 T 4 -142.0748362 0.208652E-05 0.221E-02 1.98 1.0 T 5 -142.0748387 -0.246897E-05 0.672E-03 1.98 1.3 T 6 -142.0748389 -0.227956E-06 0.173E-03 1.98 5.2 T 7 -142.0748390 -0.336430E-07 0.247E-04 1.98 36.4 T 8 -142.0748390 0.272422E-09 0.353E-04 1.98 25.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.100 sec * total energy : -140.1870786 Eh change -0.1907908E-04 Eh gradient norm : 0.0006669 Eh/α predicted -0.8275366E-05 ( -56.63%) displ. norm : 0.3526870 α lambda -0.1837056E-04 maximum displ.: 0.1797203 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -142.0743706 -0.142074E+03 0.215E-02 1.97 0.0 T 2 -142.0743640 0.659704E-05 0.364E-02 1.97 1.0 T 3 -142.0743720 -0.802811E-05 0.119E-02 1.97 1.0 T 4 -142.0743701 0.197408E-05 0.238E-02 1.97 1.0 T 5 -142.0743718 -0.170989E-05 0.102E-02 1.97 1.0 T 6 -142.0743724 -0.678350E-06 0.222E-03 1.97 4.1 T 7 -142.0743725 -0.549707E-07 0.320E-04 1.97 28.2 T 8 -142.0743725 0.819341E-09 0.427E-04 1.97 21.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.099 sec * total energy : -140.1871008 Eh change -0.2224966E-04 Eh gradient norm : 0.0007022 Eh/α predicted -0.9696872E-05 ( -56.42%) displ. norm : 0.3777390 α lambda -0.2084111E-04 maximum displ.: 0.1932632 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -142.0746515 -0.142075E+03 0.227E-02 1.96 0.0 T 2 -142.0746371 0.143810E-04 0.531E-02 1.96 1.0 T 3 -142.0746517 -0.145746E-04 0.231E-02 1.95 1.0 T 4 -142.0746531 -0.140230E-05 0.147E-02 1.95 1.0 T 5 -142.0746536 -0.520995E-06 0.742E-03 1.96 1.2 T 6 -142.0746540 -0.359243E-06 0.282E-03 1.96 3.2 T 7 -142.0746540 -0.779918E-07 0.345E-04 1.96 26.1 T 8 -142.0746540 0.463785E-09 0.341E-04 1.96 26.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1871235 Eh change -0.2265386E-04 Eh gradient norm : 0.0006841 Eh/α predicted -0.1108655E-04 ( -51.06%) displ. norm : 0.3747005 α lambda -0.1711531E-04 maximum displ.: 0.1901115 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -142.0736043 -0.142074E+03 0.199E-02 1.95 0.0 T 2 -142.0736012 0.306568E-05 0.270E-02 1.95 1.0 T 3 -142.0736044 -0.319017E-05 0.172E-02 1.95 1.0 T 4 -142.0736028 0.158733E-05 0.252E-02 1.95 1.0 T 5 -142.0736054 -0.261708E-05 0.571E-03 1.95 1.6 T 6 -142.0736056 -0.234654E-06 0.258E-03 1.95 3.5 T 7 -142.0736057 -0.549739E-07 0.341E-04 1.95 26.5 T 8 -142.0736057 -0.427434E-09 0.338E-04 1.95 26.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.100 sec * total energy : -140.1871389 Eh change -0.1542813E-04 Eh gradient norm : 0.0012523 Eh/α predicted -0.9093415E-05 ( -41.06%) displ. norm : 0.2174196 α lambda -0.1383701E-04 maximum displ.: 0.1125789 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -142.0746687 -0.142075E+03 0.111E-02 1.94 0.0 T 2 -142.0746680 0.686346E-06 0.142E-02 1.94 1.0 T 3 -142.0746689 -0.881695E-06 0.931E-03 1.94 1.0 T 4 -142.0746684 0.494446E-06 0.141E-02 1.94 1.0 T 5 -142.0746692 -0.801369E-06 0.343E-03 1.94 2.6 T 6 -142.0746693 -0.832932E-07 0.170E-03 1.94 5.3 T 7 -142.0746693 -0.203327E-07 0.304E-04 1.94 29.7 T 8 -142.0746693 -0.524437E-09 0.294E-04 1.94 30.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -140.1871519 Eh change -0.1300184E-04 Eh gradient norm : 0.0007572 Eh/α predicted -0.7066393E-05 ( -45.65%) displ. norm : 0.1315232 α lambda -0.8655716E-05 maximum displ.: 0.0671616 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -142.0749384 -0.142075E+03 0.749E-03 1.94 0.0 T 2 -142.0749371 0.133361E-05 0.169E-02 1.94 1.0 T 3 -142.0749385 -0.138708E-05 0.602E-03 1.94 1.5 T 4 -142.0749383 0.108740E-06 0.623E-03 1.94 1.4 T 5 -142.0749386 -0.230076E-06 0.876E-04 1.94 10.3 T 6 -142.0749386 -0.679012E-08 0.813E-04 1.94 11.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.099 sec * total energy : -140.1871609 Eh change -0.8953733E-05 Eh gradient norm : 0.0004996 Eh/α predicted -0.4363561E-05 ( -51.27%) displ. norm : 0.1116728 α lambda -0.7492397E-05 maximum displ.: 0.0524637 α in ANC's #6, #1, #3, ... * RMSD in coord.: 0.4083472 α energy gain -0.4410496E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0035652795220434E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010075 0.010130 0.010219 0.010233 0.010309 0.010396 0.010546 0.010632 0.010659 0.010681 0.010831 Highest eigenvalues 1.358971 1.443413 1.461349 1.465306 1.477002 1.479642 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -142.0750689 -0.142075E+03 0.110E-02 1.94 0.0 T 2 -142.0750614 0.748776E-05 0.400E-02 1.94 1.0 T 3 -142.0750692 -0.781860E-05 0.623E-03 1.94 1.4 T 4 -142.0750693 -0.502232E-07 0.539E-03 1.94 1.7 T 5 -142.0750694 -0.849055E-07 0.115E-03 1.94 7.9 T 6 -142.0750694 -0.104532E-07 0.703E-04 1.94 12.8 T 7 -142.0750694 -0.321953E-08 0.202E-04 1.94 44.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.099 sec * total energy : -140.1871681 Eh change -0.7251113E-05 Eh gradient norm : 0.0004072 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0178889 α lambda -0.2236494E-06 maximum displ.: 0.0054164 α in ANC's #19, #8, #11, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -142.0749006 -0.142075E+03 0.243E-03 1.94 0.0 T 2 -142.0749005 0.522067E-07 0.447E-03 1.94 2.0 T 3 -142.0749006 -0.549389E-07 0.235E-03 1.94 3.8 T 4 -142.0749006 0.650914E-08 0.238E-03 1.94 3.8 T 5 -142.0749006 -0.301195E-07 0.447E-04 1.94 20.2 T 6 -142.0749006 -0.137820E-08 0.317E-04 1.94 28.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.099 sec * total energy : -140.1871710 Eh change -0.2835431E-05 Eh gradient norm : 0.0002427 Eh/α predicted -0.1165791E-05 ( -58.88%) displ. norm : 0.0662367 α lambda -0.6059668E-05 maximum displ.: 0.0196926 α in ANC's #19, #8, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0167551 Eh -10.5140 kcal/mol total RMSD : 0.7002594 a0 0.3706 Å total power (kW/mol): -0.9997869 (step) -3.9131 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.242 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.877 sec ( 7.802%) ANC generation ... 0 min, 0.049 sec ( 0.440%) coordinate transformation ... 0 min, 0.004 sec ( 0.036%) single point calculation ... 0 min, 10.229 sec ( 90.993%) optimization log ... 0 min, 0.043 sec ( 0.383%) hessian update ... 0 min, 0.005 sec ( 0.047%) rational function ... 0 min, 0.019 sec ( 0.169%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.37947197213693 -3.22243334114159 1.88227847111309 C -3.66214641735560 -4.01737388500356 0.70383951572052 C -3.23185119934485 -5.46260480636378 0.91851939627357 N -3.71508528936369 -5.93193885068533 2.20634144109419 C -5.12304509998641 -6.30036668584968 2.14703443632170 C -5.75034905604443 -6.07458036334857 3.51997863983094 N -5.44208877888796 -4.74152554798710 3.99060079311449 Mo -3.53213684054826 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-2.08327555068827 5.36871513162654 H -7.96104775893645 -4.26200340628414 6.23316334839553 H -6.50828290370683 -5.26026310475665 6.37309166860355 H -7.80918028617740 -5.73334600466440 5.28029528500523 H -8.50810621243902 -3.25165444401744 3.99634027782007 H -8.01169212913723 -4.63905737682328 3.04106173261769 H -7.02492676035868 -1.77712987866163 2.81959957792871 H -6.10723491135589 -3.12557894304527 2.14753805426519 H -7.55427456517731 -1.87869869788914 0.53470000400306 H -9.45847476107801 -1.48774090584661 2.14839570273989 H -9.91930099815390 -3.17161736169784 1.92083861592810 H -10.01945193720928 -0.87917864055467 -0.05290914198078 H -11.24224384185815 -2.09202405807185 0.30894184562522 H -10.49854299255796 -2.88751671502905 -1.76029034670202 H -8.86997462111962 -2.25370623730800 -1.54669526311434 H -9.98473983977131 -4.62350922912510 -0.00488330453176 H -8.96673593501686 -4.76703027822128 -1.43391709744582 H -7.05157797157761 -3.95202286012594 -0.34530071307786 H -7.84458956770558 -4.84999719494001 0.94397176012172 H -3.38436189890685 -5.99966764256125 7.66527146338504 H -2.63748591401405 -4.48044510099568 7.20816159546594 H -4.00742122776958 -5.11575271973801 6.25335271109464 H -2.04674918067339 -8.27632781915665 5.30503123130738 H -2.50486766588367 -7.98421393506068 6.97362465001713 H -3.67597879307728 -7.69839618027023 5.68476869873987 H -0.71365476577360 -6.41836767264678 7.45291674935008 H -0.09597805260023 -6.78066086236845 5.84131140283006 H -0.51107316303602 -4.03370262300190 7.07268551574226 H -0.33702076880986 -4.28797330111985 5.32410244956319 H 1.88033842288003 -5.33212138989192 5.71021021657595 H 1.42623064126922 -4.54988970460202 8.62193565653072 H 1.53392667837869 -6.20089314700504 8.00403778070077 H 3.68782467257143 -5.48659325581367 8.98767737070257 H 3.85067820206918 -5.80754040246097 7.25910974173833 H 5.01526352408769 -3.70924271905271 7.84960732635539 H 3.52621375275012 -3.05796939604118 8.54085650169311 H 3.85455071048248 -2.19321820660597 6.24452753718185 H 3.94913651603289 -3.84363499962620 5.62352470074501 H 1.68640128640185 -2.89880547420312 5.27120219695644 H 1.53363341941202 -2.59276592913420 7.00410446070316 N -3.05839490185523 -2.66776070767663 5.33711573857420 H -3.25738417582688 -1.68841001638413 5.16804711739343 H -2.06391306261378 -2.76280361839589 5.52026835068539 H -3.55282910907215 -2.93564048281481 6.17929833586795 Bond Distances (Angstroems) --------------------------- N1-C2=1.4493 N1-Mo8=2.0288 N1-C25=1.4508 C2-N1=1.4493 C2-C3=1.5231 C2-H20=1.0989 C2-H21=1.1070 C3-C2=1.5231 C3-N4=1.4534 C3-H22=1.0921 C3-H23=1.1029 N4-C3=1.4534 N4-C5=1.4566 N4-Mo8=2.1757 N4-C11=1.4597 C5-N4=1.4566 C5-C6=1.5263 C5-H18=1.0922 C5-H19=1.1017 C6-C5=1.5263 C6-N7=1.4469 C6-Mo8=2.8558 C6-H16=1.0971 C6-H17=1.1053 N7-C6=1.4469 N7-Mo8=2.0023 N7-C36=1.4488 Mo8-N1=2.0288 Mo8-N4=2.1757 Mo8-C6=2.8558 Mo8-N7=2.0023 Mo8-N9=2.0434 Mo8-C10=2.7961 Mo8-N120=2.4098 N9-Mo8=2.0434 N9-C10=1.4389 N9-C47=1.4473 C10-Mo8=2.7961 C10-N9=1.4389 C10-C11=1.5379 C10-H12=1.0990 C10-H13=1.1007 C11-N4=1.4597 C11-C10=1.5379 C11-H14=1.0906 C11-H15=1.1015 H12-C10=1.0990 H13-C10=1.1007 H14-C11=1.0906 H15-C11=1.1015 H16-C6=1.0971 H17-C6=1.1053 H18-C5=1.0922 H19-C5=1.1017 H20-C2=1.0989 H21-C2=1.1070 H22-C3=1.0921 H23-C3=1.1029 C24-C25=1.5479 C24-H57=1.0877 C24-H58=1.0870 C24-H59=1.0881 C25-N1=1.4508 C25-C24=1.5479 C25-C26=1.5304 C25-C27=1.5605 C26-C25=1.5304 C26-H60=1.0883 C26-H61=1.0834 C26-H62=1.0877 C27-C25=1.5605 C27-C28=1.5276 C27-H63=1.0912 C27-H64=1.0923 C28-C27=1.5276 C28-C29=1.5329 C28-H65=1.1004 C28-H66=1.0926 C29-C28=1.5329 C29-C30=1.5277 C29-C34=1.5379 C29-H67=1.0963 C30-C29=1.5277 C30-C31=1.5338 C30-H68=1.0911 C30-H69=1.0929 C31-C30=1.5338 C31-C32=1.5342 C31-H70=1.0925 C31-H71=1.0924 C32-C31=1.5342 C32-C33=1.5248 C32-H72=1.0920 C32-H73=1.0920 C33-C32=1.5248 C33-C34=1.5347 C33-H74=1.0922 C33-H75=1.0919 C34-C29=1.5379 C34-C33=1.5347 C34-H76=1.0927 C34-H77=1.0923 C35-C36=1.5318 C35-H78=1.0868 C35-H79=1.0863 C35-H80=1.0875 C36-N7=1.4488 C36-C35=1.5318 C36-C37=1.5477 C36-C38=1.5587 C37-C36=1.5477 C37-H81=1.0879 C37-H82=1.0883 C37-H83=1.0875 C38-C36=1.5587 C38-C39=1.5263 C38-H84=1.0921 C38-H85=1.0912 C39-C38=1.5263 C39-C40=1.5356 C39-H86=1.0921 C39-H87=1.0962 C40-C39=1.5356 C40-C41=1.5296 C40-C45=1.5374 C40-H88=1.0970 C41-C40=1.5296 C41-C42=1.5337 C41-H89=1.0918 C41-H90=1.0908 C42-C41=1.5337 C42-C43=1.5348 C42-H91=1.0922 C42-H92=1.0924 C43-C42=1.5348 C43-C44=1.5248 C43-H93=1.0920 C43-H94=1.0922 C44-C43=1.5248 C44-C45=1.5333 C44-H95=1.0920 C44-H96=1.0925 C45-C40=1.5374 C45-C44=1.5333 C45-H97=1.0933 C45-H98=1.0914 C46-C47=1.5379 C46-H99=1.0884 C46-H100=1.0852 C46-H101=1.0911 C47-N9=1.4473 C47-C46=1.5379 C47-C48=1.5514 C47-C49=1.5595 C48-C47=1.5514 C48-H102=1.0872 C48-H103=1.0888 C48-H104=1.0886 C49-C47=1.5595 C49-C50=1.5274 C49-H105=1.0914 C49-H106=1.0934 C50-C49=1.5274 C50-C51=1.5325 C50-H107=1.0928 C50-H108=1.0969 C51-C50=1.5325 C51-C52=1.5304 C51-C56=1.5314 C51-H109=1.0968 C52-C51=1.5304 C52-C53=1.5269 C52-H110=1.0932 C52-H111=1.0914 C53-C52=1.5269 C53-C54=1.5255 C53-H112=1.0929 C53-H113=1.0932 C54-C53=1.5255 C54-C55=1.5253 C54-H114=1.0926 C54-H115=1.0929 C55-C54=1.5253 C55-C56=1.5257 C55-H116=1.0927 C55-H117=1.0926 C56-C51=1.5314 C56-C55=1.5257 C56-H118=1.0920 C56-H119=1.0933 H57-C24=1.0877 H58-C24=1.0870 H59-C24=1.0881 H60-C26=1.0883 H61-C26=1.0834 H62-C26=1.0877 H63-C27=1.0912 H64-C27=1.0923 H65-C28=1.1004 H66-C28=1.0926 H67-C29=1.0963 H68-C30=1.0911 H69-C30=1.0929 H70-C31=1.0925 H71-C31=1.0924 H72-C32=1.0920 H73-C32=1.0920 H74-C33=1.0922 H75-C33=1.0919 H76-C34=1.0927 H77-C34=1.0923 H78-C35=1.0868 H79-C35=1.0863 H80-C35=1.0875 H81-C37=1.0879 H82-C37=1.0883 H83-C37=1.0875 H84-C38=1.0921 H85-C38=1.0912 H86-C39=1.0921 H87-C39=1.0962 H88-C40=1.0970 H89-C41=1.0918 H90-C41=1.0908 H91-C42=1.0922 H92-C42=1.0924 H93-C43=1.0920 H94-C43=1.0922 H95-C44=1.0920 H96-C44=1.0925 H97-C45=1.0933 H98-C45=1.0914 H99-C46=1.0884 H100-C46=1.0852 H101-C46=1.0911 H102-C48=1.0872 H103-C48=1.0888 H104-C48=1.0886 H105-C49=1.0914 H106-C49=1.0934 H107-C50=1.0928 H108-C50=1.0969 H109-C51=1.0968 H110-C52=1.0932 H111-C52=1.0914 H112-C53=1.0929 H113-C53=1.0932 H114-C54=1.0926 H115-C54=1.0929 H116-C55=1.0927 H117-C55=1.0926 H118-C56=1.0920 H119-C56=1.0933 N120-Mo8=2.4098 N120-H121=1.0136 N120-H122=1.0157 N120-H123=1.0127 H121-N120=1.0136 H122-N120=1.0157 H123-N120=1.0127 C H Rav=1.0926 sigma=0.0044 Rmin=1.0834 Rmax=1.1070 75 C C Rav=1.5346 sigma=0.0099 Rmin=1.5231 Rmax=1.5605 36 N H Rav=1.0140 sigma=0.0013 Rmin=1.0127 Rmax=1.0157 3 N C Rav=1.4502 sigma=0.0057 Rmin=1.4389 Rmax=1.4597 9 Mo C Rav=2.8259 sigma=0.0299 Rmin=2.7961 Rmax=2.8558 2 Mo N Rav=2.1320 sigma=0.1513 Rmin=2.0023 Rmax=2.4098 5 selected bond angles (degree) -------------------- Mo8-N1-C2=113.05 C25-N1-C2=111.74 C25-N1-Mo8=134.74 C3-C2-N1=110.53 H20-C2-N1=112.88 H20-C2-C3=106.64 H21-C2-N1=110.90 H21-C2-C3=109.57 H21-C2-H20=106.12 N4-C3-C2=109.72 H22-C3-C2=107.68 H22-C3-N4=108.06 H23-C3-C2=111.32 H23-C3-N4=111.42 H23-C3-H22=108.50 C5-N4-C3=111.53 Mo8-N4-C3=107.30 Mo8-N4-C5=107.44 C11-N4-C3=110.20 C11-N4-C5=112.34 C11-N4-Mo8=107.79 C6-C5-N4=108.86 H18-C5-N4=108.11 H18-C5-C6=107.70 H19-C5-N4=111.54 H19-C5-C6=111.68 H19-C5-H18=108.82 N7-C6-C5=109.96 Mo8-C6-C5= 78.56 Mo8-C6-N7= 40.97 H16-C6-C5=107.69 H16-C6-N7=113.29 H16-C6-Mo8=150.91 H17-C6-C5=109.16 H17-C6-N7=110.24 H17-C6-Mo8= 97.74 H17-C6-H16=106.37 Mo8-N7-C6=110.75 C36-N7-C6=113.60 C36-N7-Mo8=135.60 N4-Mo8-N1= 81.59 C6-Mo8-N1=111.07 C6-Mo8-N4= 55.71 N7-Mo8-N1=110.78 N7-Mo8-N4= 82.35 N7-Mo8-C6= 28.28 N9-Mo8-N1=132.34 N9-Mo8-N4= 81.96 N9-Mo8-C6= 95.37 N9-Mo8-N7=110.87 C10-Mo8-N1=108.11 C10-Mo8-N4= 56.64 C10-Mo8-C6= 91.42 C10-Mo8-N7=116.82 C10-Mo8-N9= 29.73 N120-Mo8-N1=104.35 N120-Mo8-N4=170.67 N120-Mo8-C6=126.53 N120-Mo8-N7=101.84 N120-Mo8-N9= 88.74 N120-Mo8-C10=114.22 C10-N9-Mo8=105.50 C47-N9-Mo8=135.01 C47-N9-C10=115.22 N9-C10-Mo8= 44.77 C11-C10-Mo8= 80.78 C11-C10-N9=108.74 H12-C10-Mo8=158.44 H12-C10-N9=113.83 H12-C10-C11=109.53 H13-C10-Mo8= 87.28 H13-C10-N9=109.70 H13-C10-C11=108.70 H13-C10-H12=106.22 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=327.87 C3-C2-N1-C25=141.17 H20-C2-N1-Mo8=208.53 H20-C2-N1-C25= 21.83 H21-C2-N1-Mo8= 89.59 H21-C2-N1-C25=262.90 N4-C3-C2-N1= 47.39 N4-C3-C2-H20=170.44 N4-C3-C2-H21=284.88 H22-C3-C2-N1=290.01 H22-C3-C2-H20= 53.05 H22-C3-C2-H21=167.50 H23-C3-C2-N1=171.19 H23-C3-C2-H20=294.24 H23-C3-C2-H21= 48.68 C5-N4-C3-C2= 79.30 C5-N4-C3-H22=196.44 C5-N4-C3-H23=315.55 Mo8-N4-C3-C2=321.88 Mo8-N4-C3-H22= 79.02 Mo8-N4-C3-H23=198.13 C11-N4-C3-C2=204.78 C11-N4-C3-H22=321.92 C11-N4-C3-H23= 81.04 C6-C5-N4-C3=209.34 C6-C5-N4-Mo8=326.68 C6-C5-N4-C11= 85.06 H18-C5-N4-C3=326.07 H18-C5-N4-Mo8= 83.40 H18-C5-N4-C11=201.78 H19-C5-N4-C3= 85.67 H19-C5-N4-Mo8=203.01 H19-C5-N4-C11=321.38 N7-C6-C5-N4= 50.77 N7-C6-C5-H18=293.78 N7-C6-C5-H19=174.36 Mo8-C6-C5-N4= 24.04 Mo8-C6-C5-H18=267.05 Mo8-C6-C5-H19=147.63 H16-C6-C5-N4=174.65 H16-C6-C5-H18= 57.66 H16-C6-C5-H19=298.23 H17-C6-C5-N4=289.73 H17-C6-C5-H18=172.74 H17-C6-C5-H19= 53.31 Mo8-N7-C6-C5=317.75 Mo8-N7-C6-H16=197.20 Mo8-N7-C6-H17= 78.14 C36-N7-C6-C5=135.53 C36-N7-C6-Mo8=177.78 C36-N7-C6-H16= 14.98 C36-N7-C6-H17=255.92 N4-Mo8-N1-C2= 8.63 N4-Mo8-N1-C25=197.40 C6-Mo8-N1-C2=320.49 C6-Mo8-N1-C25=149.25 N7-Mo8-N1-C2=290.17 N7-Mo8-N1-C25=118.93 N9-Mo8-N1-C2= 79.61 N9-Mo8-N1-C25=268.38 C10-Mo8-N1-C2= 59.34 C10-Mo8-N1-C25=248.11 N120-Mo8-N1-C2=181.29 N120-Mo8-N1-C25= 10.06 N1-Mo8-N4-C3= 16.98 N1-Mo8-N4-C5=256.92 N1-Mo8-N4-C11=135.65 C6-Mo8-N4-C3=139.71 C6-Mo8-N4-C5= 19.65 C6-Mo8-N4-C11=258.37 N7-Mo8-N4-C3=129.41 N7-Mo8-N4-C5= 9.36 N7-Mo8-N4-C11=248.08 N9-Mo8-N4-C3=241.87 N9-Mo8-N4-C5=121.81 N9-Mo8-N4-C11= 0.53 C10-Mo8-N4-C3=258.72 C10-Mo8-N4-C5=138.66 C10-Mo8-N4-C11= 17.39 N120-Mo8-N4-C3=246.76 N120-Mo8-N4-C5=126.70 N120-Mo8-N4-C11= 5.42 N1-Mo8-N7-C6= 96.11 N1-Mo8-N7-C36=279.01 N4-Mo8-N7-C6= 18.16 N4-Mo8-N7-C36=201.06 C6-Mo8-N7-C36=182.90 N9-Mo8-N7-C6=299.82 N9-Mo8-N7-C36=122.72 C10-Mo8-N7-C6=331.76 C10-Mo8-N7-C36=154.66 N120-Mo8-N7-C6=206.62 N120-Mo8-N7-C36= 29.52 C10-N9-Mo8-N1=318.40 C10-N9-Mo8-N4= 29.23 C10-N9-Mo8-C6= 83.44 C10-N9-Mo8-N7=107.83 C10-N9-Mo8-N120=210.02 C47-N9-Mo8-N1=163.86 C47-N9-Mo8-N4=234.68 C47-N9-Mo8-C6=288.90 C47-N9-Mo8-N7=313.28 C47-N9-Mo8-C10=205.46 C47-N9-Mo8-N120= 55.48 Mo8-C10-N9-C47=160.37 C11-C10-N9-Mo8=305.62 C11-C10-N9-C47=105.99 H12-C10-N9-Mo8=183.22 H12-C10-N9-C47=343.59 H13-C10-N9-Mo8= 64.38 H13-C10-N9-C47=224.75 CMA Distance (Angstroems) --------------------------- R(CMA): 2.3004 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 264 : : # atomic orbitals 263 : : # shells 169 : : # electrons 265 : : 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 -142.0749006 -0.142075E+03 0.560E-05 1.94 0.0 T 2 -142.0749006 0.357545E-10 0.109E-04 1.94 82.5 T 3 -142.0749006 -0.685532E-10 0.406E-05 1.94 222.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6503187 -17.6961 ... ... ... ... 127 2.0000 -0.3600828 -9.7984 128 2.0000 -0.3552477 -9.6668 129 2.0000 -0.3101501 -8.4396 130 2.0000 -0.3046440 -8.2898 131 2.0000 -0.2928006 -7.9675 132 1.9611 -0.2476123 -6.7379 133 1.0389 -0.2415187 -6.5721 (HOMO) 134 -0.1700890 -4.6284 (LUMO) 135 -0.1421039 -3.8668 136 -0.1030855 -2.8051 137 -0.0235420 -0.6406 138 0.0113942 0.3101 ... ... ... 263 2.2015572 59.9074 ------------------------------------------------------------- HL-Gap 0.0714297 Eh 1.9437 eV Fermi-level -0.2251847 Eh -6.1276 eV SCC (total) 0 d, 0 h, 0 min, 0.168 sec SCC setup ... 0 min, 0.004 sec ( 2.138%) Dispersion ... 0 min, 0.004 sec ( 2.166%) classical contributions ... 0 min, 0.000 sec ( 0.260%) integral evaluation ... 0 min, 0.015 sec ( 9.185%) iterations ... 0 min, 0.043 sec ( 25.881%) molecular gradient ... 0 min, 0.100 sec ( 59.459%) printout ... 0 min, 0.001 sec ( 0.889%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.187170971931 Eh :: :: total w/o Gsasa/hb -140.149528324838 Eh :: :: gradient norm 0.000242927282 Eh/a0 :: :: HOMO-LUMO gap 1.943700839149 eV :: ::.................................................:: :: SCC energy -142.074900614340 Eh :: :: -> isotropic ES 0.073786550594 Eh :: :: -> anisotropic ES 0.043441266329 Eh :: :: -> anisotropic XC 0.081391050492 Eh :: :: -> dispersion -0.153666632224 Eh :: :: -> Gsolv -0.039029574741 Eh :: :: -> Gelec -0.001386927647 Eh :: :: -> Gsasa -0.042166526965 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.878832648631 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00024 estimated CPU time 62.45 min estimated wall time 7.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.58 15.38 16.95 21.18 27.88 33.51 eigval : 38.58 42.91 45.19 47.19 49.87 63.69 eigval : 70.42 72.53 86.10 93.64 101.11 110.43 eigval : 123.01 126.37 131.40 135.37 142.68 149.53 eigval : 152.72 160.62 165.39 168.59 182.71 184.38 eigval : 193.25 195.51 201.95 204.27 216.03 222.19 eigval : 226.28 229.88 234.93 239.80 243.96 246.77 eigval : 258.01 262.11 270.54 272.70 279.07 288.85 eigval : 294.55 299.43 305.16 311.87 320.67 325.55 eigval : 327.25 331.02 340.35 348.58 363.21 369.62 eigval : 376.00 382.08 386.43 394.15 404.97 411.43 eigval : 420.60 421.20 423.54 431.40 436.24 437.32 eigval : 445.72 453.79 459.72 464.02 466.02 471.13 eigval : 480.15 488.61 505.98 514.92 526.68 530.08 eigval : 538.59 541.83 543.10 568.83 571.76 582.89 eigval : 587.21 599.21 615.26 773.81 787.61 792.87 eigval : 794.78 797.90 802.35 806.12 806.72 820.21 eigval : 820.61 822.38 831.12 840.05 865.27 871.64 eigval : 894.09 900.38 902.88 907.51 913.18 917.46 eigval : 919.66 924.82 929.89 933.40 934.98 940.67 eigval : 943.76 945.46 948.23 949.07 953.98 955.62 eigval : 957.69 963.75 969.77 969.85 976.49 978.26 eigval : 981.56 983.21 989.45 993.03 995.79 999.58 eigval : 1012.60 1018.81 1021.14 1035.89 1042.50 1044.09 eigval : 1053.66 1061.50 1069.29 1072.05 1074.30 1086.11 eigval : 1088.19 1088.62 1094.72 1099.62 1102.11 1105.43 eigval : 1106.12 1110.76 1112.25 1113.10 1117.29 1125.80 eigval : 1128.59 1130.14 1138.55 1143.74 1145.22 1145.93 eigval : 1150.53 1153.88 1156.39 1157.10 1160.41 1164.56 eigval : 1166.20 1175.59 1177.49 1179.15 1186.39 1189.83 eigval : 1191.62 1197.18 1201.94 1208.60 1213.92 1223.12 eigval : 1224.96 1225.56 1228.98 1229.12 1232.45 1237.23 eigval : 1241.45 1246.32 1250.88 1252.10 1253.40 1255.63 eigval : 1256.64 1258.65 1260.71 1264.39 1265.52 1275.02 eigval : 1277.50 1285.79 1290.37 1295.98 1301.56 1305.67 eigval : 1306.70 1311.57 1312.98 1317.91 1322.17 1324.67 eigval : 1329.63 1337.49 1338.18 1339.06 1339.17 1343.33 eigval : 1343.58 1345.24 1346.78 1349.54 1351.91 1353.18 eigval : 1354.28 1355.43 1359.69 1360.09 1360.44 1361.94 eigval : 1362.59 1367.44 1368.20 1370.81 1371.95 1378.77 eigval : 1380.14 1398.43 1401.29 1404.78 1450.79 1458.86 eigval : 1464.60 1468.77 1469.61 1474.90 1475.69 1478.50 eigval : 1479.13 1482.48 1483.60 1484.53 1486.96 1487.78 eigval : 1487.89 1489.17 1490.17 1490.43 1491.40 1492.82 eigval : 1493.81 1494.86 1495.88 1499.42 1501.06 1501.39 eigval : 1503.25 1503.54 1503.88 1505.46 1506.58 1508.66 eigval : 1508.93 1512.40 1514.03 1515.89 1516.81 1521.61 eigval : 1523.91 1541.33 1558.05 2746.00 2765.17 2826.65 eigval : 2827.71 2838.28 2843.09 2866.05 2872.64 2876.94 eigval : 2890.72 2903.27 2907.31 2912.03 2914.36 2932.68 eigval : 2946.45 2947.45 2947.84 2949.89 2950.12 2951.90 eigval : 2952.21 2952.36 2954.52 2954.62 2957.05 2957.72 eigval : 2959.04 2960.70 2960.75 2962.96 2964.45 2964.58 eigval : 2968.15 2968.92 2969.58 2970.51 2971.39 2971.55 eigval : 2972.07 2972.27 2973.51 2974.28 2974.90 2975.23 eigval : 2975.82 2977.58 2979.03 2979.51 2979.97 2983.07 eigval : 2983.97 2984.45 2984.68 2984.75 2987.84 2988.45 eigval : 2992.47 3003.94 3008.84 3009.31 3011.83 3014.40 eigval : 3014.78 3016.80 3017.24 3020.29 3025.93 3028.34 eigval : 3029.52 3030.94 3034.48 3034.83 3046.34 3067.97 eigval : 3406.18 3439.24 3446.97 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6503187 -17.6961 ... ... ... ... 121 2.0000 -0.4009130 -10.9094 122 2.0000 -0.3985102 -10.8440 123 2.0000 -0.3971921 -10.8081 124 2.0000 -0.3948174 -10.7435 125 2.0000 -0.3785190 -10.3000 126 2.0000 -0.3738966 -10.1742 127 2.0000 -0.3600828 -9.7984 128 2.0000 -0.3552477 -9.6668 129 2.0000 -0.3101501 -8.4396 130 2.0000 -0.3046441 -8.2898 131 2.0000 -0.2928005 -7.9675 132 1.9611 -0.2476123 -6.7379 133 1.0389 -0.2415187 -6.5721 (HOMO) 134 -0.1700890 -4.6284 (LUMO) 135 -0.1421039 -3.8668 136 -0.1030855 -2.8051 137 -0.0235420 -0.6406 138 0.0113941 0.3101 139 0.0429828 1.1696 140 0.0436625 1.1881 141 0.0507659 1.3814 142 0.0530187 1.4427 143 0.0556261 1.5137 144 0.0670486 1.8245 ... ... ... 263 2.2015571 59.9074 ------------------------------------------------------------- HL-Gap 0.0714297 Eh 1.9437 eV Fermi-level -0.2251847 Eh -6.1276 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.297 27.651 7.810 2 6 C 3.882 0.046 19.749 6.318 3 6 C 3.873 0.010 20.358 6.416 4 7 N 3.554 -0.048 22.161 6.992 5 6 C 3.863 0.008 20.395 6.422 6 6 C 3.938 0.043 19.796 6.323 7 7 N 2.675 -0.271 26.999 7.717 8 42 Mo 4.968 -0.025 399.854 41.128 9 7 N 2.673 -0.301 27.742 7.823 10 6 C 4.005 0.049 19.675 6.301 11 6 C 3.861 0.004 20.465 6.433 12 1 H 0.923 -0.001 3.071 2.741 13 1 H 0.923 0.021 2.713 2.576 14 1 H 0.924 0.052 2.294 2.368 15 1 H 0.923 0.010 2.889 2.658 16 1 H 0.924 0.006 2.949 2.686 17 1 H 0.922 0.011 2.876 2.652 18 1 H 0.924 0.059 2.215 2.328 19 1 H 0.923 0.012 2.859 2.644 20 1 H 0.923 0.002 3.022 2.718 21 1 H 0.922 0.004 2.992 2.705 22 1 H 0.924 0.053 2.282 2.362 23 1 H 0.923 0.010 2.885 2.656 24 6 C 3.759 -0.106 22.575 6.774 25 6 C 3.855 0.093 19.017 6.202 26 6 C 3.764 -0.119 22.824 6.810 27 6 C 3.804 -0.063 21.714 6.634 28 6 C 3.802 -0.057 21.599 6.617 29 6 C 3.853 -0.017 20.847 6.494 30 6 C 3.806 -0.049 21.451 6.593 31 6 C 3.803 -0.054 21.537 6.607 32 6 C 3.803 -0.054 21.551 6.609 33 6 C 3.803 -0.052 21.508 6.603 34 6 C 3.808 -0.056 21.580 6.613 35 6 C 3.763 -0.123 22.895 6.820 36 6 C 3.853 0.090 19.066 6.210 37 6 C 3.757 -0.106 22.584 6.775 38 6 C 3.805 -0.062 21.688 6.630 39 6 C 3.802 -0.063 21.707 6.633 40 6 C 3.852 -0.016 20.824 6.491 41 6 C 3.805 -0.057 21.602 6.617 42 6 C 3.803 -0.055 21.560 6.610 43 6 C 3.803 -0.054 21.545 6.608 44 6 C 3.803 -0.053 21.520 6.604 45 6 C 3.805 -0.052 21.495 6.600 46 6 C 3.762 -0.119 22.815 6.809 47 6 C 3.846 0.095 18.991 6.199 48 6 C 3.759 -0.099 22.445 6.754 49 6 C 3.803 -0.062 21.694 6.631 50 6 C 3.803 -0.056 21.572 6.612 51 6 C 3.854 -0.017 20.836 6.492 52 6 C 3.808 -0.058 21.605 6.617 53 6 C 3.805 -0.054 21.534 6.606 54 6 C 3.805 -0.055 21.560 6.610 55 6 C 3.805 -0.054 21.535 6.606 56 6 C 3.809 -0.059 21.626 6.620 57 1 H 0.925 0.038 2.477 2.461 58 1 H 0.925 0.018 2.762 2.599 59 1 H 0.925 0.025 2.655 2.548 60 1 H 0.925 0.037 2.489 2.467 61 1 H 0.925 0.060 2.205 2.322 62 1 H 0.925 0.052 2.300 2.372 63 1 H 0.924 0.017 2.777 2.606 64 1 H 0.924 0.019 2.743 2.590 65 1 H 0.923 0.060 2.204 2.322 66 1 H 0.924 0.027 2.628 2.535 67 1 H 0.924 0.027 2.630 2.536 68 1 H 0.924 0.021 2.712 2.575 69 1 H 0.924 0.023 2.694 2.567 70 1 H 0.924 0.024 2.678 2.559 71 1 H 0.924 0.024 2.678 2.559 72 1 H 0.924 0.030 2.590 2.517 73 1 H 0.924 0.024 2.672 2.556 74 1 H 0.924 0.028 2.614 2.528 75 1 H 0.924 0.025 2.658 2.550 76 1 H 0.924 0.030 2.588 2.516 77 1 H 0.924 0.024 2.666 2.554 78 1 H 0.925 0.042 2.416 2.431 79 1 H 0.925 0.076 2.022 2.224 80 1 H 0.925 0.040 2.454 2.450 81 1 H 0.925 0.030 2.593 2.518 82 1 H 0.925 0.033 2.540 2.492 83 1 H 0.925 0.020 2.738 2.587 84 1 H 0.924 0.021 2.723 2.580 85 1 H 0.924 0.018 2.760 2.598 86 1 H 0.924 0.029 2.604 2.524 87 1 H 0.924 0.065 2.144 2.290 88 1 H 0.924 0.023 2.682 2.561 89 1 H 0.924 0.027 2.630 2.536 90 1 H 0.924 0.031 2.568 2.506 91 1 H 0.924 0.025 2.656 2.549 92 1 H 0.924 0.025 2.662 2.552 93 1 H 0.924 0.024 2.679 2.560 94 1 H 0.924 0.028 2.611 2.527 95 1 H 0.924 0.029 2.595 2.519 96 1 H 0.924 0.022 2.705 2.572 97 1 H 0.924 0.016 2.789 2.612 98 1 H 0.924 0.025 2.660 2.551 99 1 H 0.925 0.032 2.556 2.500 100 1 H 0.925 0.039 2.468 2.457 101 1 H 0.924 0.080 1.982 2.201 102 1 H 0.925 0.018 2.759 2.598 103 1 H 0.925 0.022 2.705 2.572 104 1 H 0.925 0.029 2.605 2.524 105 1 H 0.924 0.021 2.725 2.581 106 1 H 0.924 0.017 2.784 2.609 107 1 H 0.924 0.023 2.688 2.564 108 1 H 0.924 0.043 2.406 2.426 109 1 H 0.924 0.023 2.688 2.564 110 1 H 0.924 0.030 2.588 2.516 111 1 H 0.924 0.026 2.640 2.541 112 1 H 0.924 0.024 2.675 2.558 113 1 H 0.924 0.027 2.636 2.539 114 1 H 0.924 0.024 2.680 2.560 115 1 H 0.924 0.030 2.581 2.512 116 1 H 0.924 0.026 2.650 2.546 117 1 H 0.924 0.028 2.609 2.526 118 1 H 0.924 0.028 2.615 2.529 119 1 H 0.924 0.030 2.589 2.516 120 7 N 3.249 -0.331 28.486 7.927 121 1 H 0.860 0.197 1.120 1.658 122 1 H 0.860 0.196 1.126 1.662 123 1 H 0.860 0.201 1.099 1.642 Mol. C6AA /au·bohr⁶ : 121797.866385 Mol. C8AA /au·bohr⁸ : 2986026.049745 Mol. α(0) /au : 529.893866 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 3.183 -- 2 C 1.012 25 C 1.008 8 Mo 0.931 2 6 C 3.994 -- 1 N 1.012 3 C 0.983 20 H 0.955 21 H 0.941 3 6 C 3.979 -- 2 C 0.983 4 N 0.979 23 H 0.965 22 H 0.953 4 7 N 3.492 -- 3 C 0.979 11 C 0.979 5 C 0.976 8 Mo 0.441 5 6 C 3.977 -- 6 C 0.982 4 N 0.976 19 H 0.967 18 H 0.951 6 6 C 3.995 -- 7 N 1.010 5 C 0.982 16 H 0.957 17 H 0.944 7 7 N 3.230 -- 6 C 1.010 8 Mo 1.005 36 C 1.005 8 42 Mo 4.678 -- 7 N 1.005 1 N 0.931 9 N 0.854 4 N 0.441 120 N 0.410 9 7 N 3.112 -- 10 C 1.026 47 C 1.013 8 Mo 0.854 10 6 C 3.993 -- 9 N 1.026 11 C 0.969 12 H 0.956 13 H 0.936 11 6 C 3.970 -- 4 N 0.979 10 C 0.969 15 H 0.967 14 H 0.957 12 1 H 0.999 -- 10 C 0.956 13 1 H 0.998 -- 10 C 0.936 14 1 H 0.996 -- 11 C 0.957 15 1 H 0.999 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.957 17 1 H 0.999 -- 6 C 0.944 18 1 H 0.996 -- 5 C 0.951 19 1 H 0.999 -- 5 C 0.967 20 1 H 0.999 -- 2 C 0.955 21 1 H 0.999 -- 2 C 0.941 22 1 H 0.996 -- 3 C 0.953 23 1 H 0.999 -- 3 C 0.965 24 6 C 3.994 -- 59 H 0.986 58 H 0.983 57 H 0.983 25 C 0.976 25 6 C 3.980 -- 1 N 1.008 26 C 0.987 24 C 0.976 27 C 0.953 26 6 C 3.995 -- 25 C 0.987 60 H 0.983 62 H 0.965 61 H 0.958 27 6 C 3.993 -- 28 C 1.009 64 H 0.977 63 H 0.966 25 C 0.953 28 6 C 3.994 -- 27 C 1.009 29 C 0.994 66 H 0.974 65 H 0.931 29 6 C 3.995 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.968 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.974 68 H 0.972 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.997 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.976 35 6 C 3.992 -- 36 C 0.987 80 H 0.984 78 H 0.973 79 H 0.943 36 6 C 3.985 -- 7 N 1.005 35 C 0.987 37 C 0.975 38 C 0.955 37 6 C 3.994 -- 81 H 0.987 83 H 0.984 82 H 0.983 36 C 0.975 38 6 C 3.994 -- 39 C 1.010 84 H 0.976 85 H 0.964 36 C 0.955 39 6 C 3.993 -- 38 C 1.010 40 C 0.994 86 H 0.975 87 H 0.941 40 6 C 3.994 -- 41 C 0.998 45 C 0.994 39 C 0.994 88 H 0.969 41 6 C 3.997 -- 42 C 1.005 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 41 C 1.005 43 C 1.004 91 H 0.982 92 H 0.982 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.994 97 H 0.979 98 H 0.971 46 6 C 3.992 -- 47 C 0.985 99 H 0.984 100 H 0.971 101 H 0.941 47 6 C 3.984 -- 9 N 1.013 46 C 0.985 48 C 0.972 49 C 0.954 48 6 C 3.991 -- 103 H 0.985 102 H 0.981 104 H 0.979 47 C 0.972 49 6 C 3.989 -- 50 C 1.008 105 H 0.976 106 H 0.973 47 C 0.954 50 6 C 3.995 -- 49 C 1.008 51 C 0.994 107 H 0.972 108 H 0.953 51 6 C 3.995 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.967 52 6 C 3.997 -- 53 C 1.008 51 C 0.998 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 117 H 0.978 116 H 0.978 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.975 57 1 H 0.998 -- 24 C 0.983 58 1 H 1.000 -- 24 C 0.983 59 1 H 0.999 -- 24 C 0.986 60 1 H 0.998 -- 26 C 0.983 61 1 H 0.996 -- 26 C 0.958 62 1 H 0.997 -- 26 C 0.965 63 1 H 1.000 -- 27 C 0.966 64 1 H 0.999 -- 27 C 0.977 65 1 H 0.996 -- 28 C 0.931 66 1 H 0.999 -- 28 C 0.974 67 1 H 0.998 -- 29 C 0.968 68 1 H 1.000 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.974 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.976 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.998 -- 35 C 0.973 79 1 H 0.994 -- 35 C 0.943 80 1 H 0.998 -- 35 C 0.984 81 1 H 0.999 -- 37 C 0.987 82 1 H 0.998 -- 37 C 0.983 83 1 H 1.000 -- 37 C 0.984 84 1 H 0.999 -- 38 C 0.976 85 1 H 1.000 -- 38 C 0.964 86 1 H 0.999 -- 39 C 0.975 87 1 H 0.995 -- 39 C 0.941 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.982 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.998 -- 46 C 0.984 100 1 H 0.998 -- 46 C 0.971 101 1 H 0.993 -- 46 C 0.941 102 1 H 1.000 -- 48 C 0.981 103 1 H 0.999 -- 48 C 0.985 104 1 H 0.999 -- 48 C 0.979 105 1 H 0.999 -- 49 C 0.976 106 1 H 1.000 -- 49 C 0.973 107 1 H 0.999 -- 50 C 0.972 108 1 H 0.997 -- 50 C 0.953 109 1 H 0.999 -- 51 C 0.967 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.978 118 1 H 0.999 -- 56 C 0.975 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.301 -- 121 H 0.935 122 H 0.932 123 H 0.926 8 Mo 0.410 121 1 H 0.959 -- 120 N 0.935 122 1 H 0.961 -- 120 N 0.932 123 1 H 0.959 -- 120 N 0.926 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.214 0.971 1.007 full: 0.401 0.163 0.575 1.828 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -9.721 -9.105 -15.076 -8.295 11.313 24.797 q+dip: -18.124 -2.277 3.407 -2.667 8.510 14.718 full: -17.786 -2.760 2.878 -1.854 8.555 14.908 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 713.0313832 center of mass at/Å : -2.8966226 -4.1527666 3.2657996 moments of inertia/u·Å² : 0.4857844E+04 0.1212471E+05 0.1426126E+05 rotational constants/cm⁻¹ : 0.3470188E-02 0.1390354E-02 0.1182058E-02 * 120 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4493288 2 6 C 3 6 C 1.5231330 3 6 C 4 7 N 1.4533670 4 7 N 5 6 C 1.4565739 5 6 C 6 6 C 1.5262588 6 6 C 7 7 N 1.4469088 1 7 N 8 42 Mo 2.0288204 7 7 N 8 42 Mo 2.0022545 8 42 Mo 9 7 N 2.0434382 (max) 9 7 N 10 6 C 1.4389011 4 7 N 11 6 C 1.4596982 10 6 C 11 6 C 1.5378721 10 6 C 12 1 H 1.0990074 10 6 C 13 1 H 1.1006810 11 6 C 14 1 H 1.0906343 11 6 C 15 1 H 1.1014538 6 6 C 16 1 H 1.0971442 6 6 C 17 1 H 1.1052610 5 6 C 18 1 H 1.0921758 5 6 C 19 1 H 1.1017451 2 6 C 20 1 H 1.0988808 2 6 C 21 1 H 1.1069816 3 6 C 22 1 H 1.0921299 3 6 C 23 1 H 1.1029379 1 7 N 25 6 C 1.4507730 25 6 C 26 6 C 1.5303551 27 6 C 28 6 C 1.5276344 28 6 C 29 6 C 1.5329097 29 6 C 30 6 C 1.5277479 30 6 C 31 6 C 1.5337534 31 6 C 32 6 C 1.5342327 32 6 C 33 6 C 1.5248361 29 6 C 34 6 C 1.5379184 33 6 C 34 6 C 1.5346545 7 7 N 36 6 C 1.4487818 35 6 C 36 6 C 1.5318421 38 6 C 39 6 C 1.5262701 39 6 C 40 6 C 1.5355735 40 6 C 41 6 C 1.5295614 41 6 C 42 6 C 1.5336856 42 6 C 43 6 C 1.5348245 43 6 C 44 6 C 1.5248180 40 6 C 45 6 C 1.5374475 44 6 C 45 6 C 1.5333228 9 7 N 47 6 C 1.4473082 46 6 C 47 6 C 1.5378849 49 6 C 50 6 C 1.5274369 50 6 C 51 6 C 1.5324848 51 6 C 52 6 C 1.5304126 52 6 C 53 6 C 1.5268569 53 6 C 54 6 C 1.5254554 54 6 C 55 6 C 1.5252772 51 6 C 56 6 C 1.5314347 55 6 C 56 6 C 1.5256594 24 6 C 57 1 H 1.0877121 24 6 C 58 1 H 1.0869927 24 6 C 59 1 H 1.0881049 26 6 C 60 1 H 1.0882528 26 6 C 61 1 H 1.0834107 26 6 C 62 1 H 1.0877404 27 6 C 63 1 H 1.0912311 27 6 C 64 1 H 1.0923271 28 6 C 65 1 H 1.1004190 28 6 C 66 1 H 1.0926283 29 6 C 67 1 H 1.0963030 30 6 C 68 1 H 1.0910578 30 6 C 69 1 H 1.0928620 31 6 C 70 1 H 1.0925382 31 6 C 71 1 H 1.0924307 32 6 C 72 1 H 1.0919540 32 6 C 73 1 H 1.0920115 33 6 C 74 1 H 1.0922112 33 6 C 75 1 H 1.0919114 34 6 C 76 1 H 1.0926681 34 6 C 77 1 H 1.0922705 35 6 C 78 1 H 1.0867910 35 6 C 79 1 H 1.0863236 35 6 C 80 1 H 1.0874941 37 6 C 81 1 H 1.0879477 37 6 C 82 1 H 1.0882838 37 6 C 83 1 H 1.0875195 38 6 C 84 1 H 1.0920981 38 6 C 85 1 H 1.0911695 39 6 C 86 1 H 1.0921016 39 6 C 87 1 H 1.0961835 40 6 C 88 1 H 1.0970292 41 6 C 89 1 H 1.0918025 41 6 C 90 1 H 1.0907575 42 6 C 91 1 H 1.0922233 42 6 C 92 1 H 1.0923754 43 6 C 93 1 H 1.0920367 43 6 C 94 1 H 1.0922155 44 6 C 95 1 H 1.0920463 44 6 C 96 1 H 1.0925231 45 6 C 97 1 H 1.0933111 45 6 C 98 1 H 1.0913748 46 6 C 99 1 H 1.0883792 46 6 C 100 1 H 1.0852031 46 6 C 101 1 H 1.0911210 48 6 C 102 1 H 1.0872268 48 6 C 103 1 H 1.0887646 48 6 C 104 1 H 1.0886304 49 6 C 105 1 H 1.0914167 49 6 C 106 1 H 1.0933865 50 6 C 107 1 H 1.0928315 50 6 C 108 1 H 1.0968887 51 6 C 109 1 H 1.0967621 52 6 C 110 1 H 1.0932037 52 6 C 111 1 H 1.0913701 53 6 C 112 1 H 1.0928665 53 6 C 113 1 H 1.0932125 54 6 C 114 1 H 1.0925665 54 6 C 115 1 H 1.0928759 55 6 C 116 1 H 1.0926839 55 6 C 117 1 H 1.0926154 56 6 C 118 1 H 1.0919900 56 6 C 119 1 H 1.0933378 120 7 N 121 1 H 1.0135625 120 7 N 122 1 H 1.0156635 120 7 N 123 1 H 1.0126680 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0926268 1.1069816 1.0834107 6 C 6 C 30 1.5307185 1.5379184 1.5231330 1 H 7 N 3 1.0139647 1.0156635 1.0126680 6 C 7 N 9 1.4501823 1.4596982 1.4389011 7 N 42 Mo 3 2.0248377 2.0434382 2.0022545 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.58 15.38 16.95 21.18 27.88 33.51 eigval : 38.58 42.91 45.19 47.19 49.87 63.69 eigval : 70.42 72.53 86.10 93.64 101.11 110.43 eigval : 123.01 126.37 131.40 135.37 142.68 149.53 eigval : 152.72 160.62 165.39 168.59 182.71 184.38 eigval : 193.25 195.51 201.95 204.27 216.03 222.19 eigval : 226.28 229.88 234.93 239.80 243.96 246.77 eigval : 258.01 262.11 270.54 272.70 279.07 288.85 eigval : 294.55 299.43 305.16 311.87 320.67 325.55 eigval : 327.25 331.02 340.35 348.58 363.21 369.62 eigval : 376.00 382.08 386.43 394.15 404.97 411.43 eigval : 420.60 421.20 423.54 431.40 436.24 437.32 eigval : 445.72 453.79 459.72 464.02 466.02 471.13 eigval : 480.15 488.61 505.98 514.92 526.68 530.08 eigval : 538.59 541.83 543.10 568.83 571.76 582.89 eigval : 587.21 599.21 615.26 773.81 787.61 792.87 eigval : 794.78 797.90 802.35 806.12 806.72 820.21 eigval : 820.61 822.38 831.12 840.05 865.27 871.64 eigval : 894.09 900.38 902.88 907.51 913.18 917.46 eigval : 919.66 924.82 929.89 933.40 934.98 940.67 eigval : 943.76 945.46 948.23 949.07 953.98 955.62 eigval : 957.69 963.75 969.77 969.85 976.49 978.26 eigval : 981.56 983.21 989.45 993.03 995.79 999.58 eigval : 1012.60 1018.81 1021.14 1035.89 1042.50 1044.09 eigval : 1053.66 1061.50 1069.29 1072.05 1074.30 1086.11 eigval : 1088.19 1088.62 1094.72 1099.62 1102.11 1105.43 eigval : 1106.12 1110.76 1112.25 1113.10 1117.29 1125.80 eigval : 1128.59 1130.14 1138.55 1143.74 1145.22 1145.93 eigval : 1150.53 1153.88 1156.39 1157.10 1160.41 1164.56 eigval : 1166.20 1175.59 1177.49 1179.15 1186.39 1189.83 eigval : 1191.62 1197.18 1201.94 1208.60 1213.92 1223.12 eigval : 1224.96 1225.56 1228.98 1229.12 1232.45 1237.23 eigval : 1241.45 1246.32 1250.88 1252.10 1253.40 1255.63 eigval : 1256.64 1258.65 1260.71 1264.39 1265.52 1275.02 eigval : 1277.50 1285.79 1290.37 1295.98 1301.56 1305.67 eigval : 1306.70 1311.57 1312.98 1317.91 1322.17 1324.67 eigval : 1329.63 1337.49 1338.18 1339.06 1339.17 1343.33 eigval : 1343.58 1345.24 1346.78 1349.54 1351.91 1353.18 eigval : 1354.28 1355.43 1359.69 1360.09 1360.44 1361.94 eigval : 1362.59 1367.44 1368.20 1370.81 1371.95 1378.77 eigval : 1380.14 1398.43 1401.29 1404.78 1450.79 1458.86 eigval : 1464.60 1468.77 1469.61 1474.90 1475.69 1478.50 eigval : 1479.13 1482.48 1483.60 1484.53 1486.96 1487.78 eigval : 1487.89 1489.17 1490.17 1490.43 1491.40 1492.82 eigval : 1493.81 1494.86 1495.88 1499.42 1501.06 1501.39 eigval : 1503.25 1503.54 1503.88 1505.46 1506.58 1508.66 eigval : 1508.93 1512.40 1514.03 1515.89 1516.81 1521.61 eigval : 1523.91 1541.33 1558.05 2746.00 2765.17 2826.65 eigval : 2827.71 2838.28 2843.09 2866.05 2872.64 2876.94 eigval : 2890.72 2903.27 2907.31 2912.03 2914.36 2932.68 eigval : 2946.45 2947.45 2947.84 2949.89 2950.12 2951.90 eigval : 2952.21 2952.36 2954.52 2954.62 2957.05 2957.72 eigval : 2959.04 2960.70 2960.75 2962.96 2964.45 2964.58 eigval : 2968.15 2968.92 2969.58 2970.51 2971.39 2971.55 eigval : 2972.07 2972.27 2973.51 2974.28 2974.90 2975.23 eigval : 2975.82 2977.58 2979.03 2979.51 2979.97 2983.07 eigval : 2983.97 2984.45 2984.68 2984.75 2987.84 2988.45 eigval : 2992.47 3003.94 3008.84 3009.31 3011.83 3014.40 eigval : 3014.78 3016.80 3017.24 3020.29 3025.93 3028.34 eigval : 3029.52 3030.94 3034.48 3034.83 3046.34 3067.97 eigval : 3406.18 3439.24 3446.97 reduced masses (amu) 1: 18.70 2: 13.59 3: 18.21 4: 14.38 5: 13.71 6: 20.28 7: 13.36 8: 16.11 9: 10.49 10: 10.61 11: 10.87 12: 10.16 13: 9.15 14: 9.55 15: 12.22 16: 13.50 17: 15.62 18: 11.94 19: 10.75 20: 9.22 21: 11.02 22: 9.95 23: 13.19 24: 12.38 25: 12.16 26: 17.92 27: 16.62 28: 10.87 29: 12.67 30: 9.32 31: 18.11 32: 9.33 33: 10.96 34: 11.40 35: 10.58 36: 9.95 37: 5.48 38: 7.68 39: 7.12 40: 6.63 41: 13.51 42: 15.19 43: 10.53 44: 7.72 45: 16.57 46: 9.45 47: 10.67 48: 13.09 49: 19.16 50: 6.56 51: 6.60 52: 13.52 53: 7.81 54: 16.17 55: 35.42 56: 7.85 57: 16.62 58: 6.97 59: 7.26 60: 9.19 61: 7.06 62: 8.05 63: 17.43 64: 6.11 65: 9.13 66: 9.75 67: 8.66 68: 8.97 69: 8.75 70: 8.90 71: 9.24 72: 8.36 73: 8.30 74: 8.46 75: 7.98 76: 8.76 77: 8.75 78: 9.22 79: 8.33 80: 8.84 81: 9.89 82: 7.48 83: 8.93 84: 8.36 85: 8.61 86: 8.99 87: 9.63 88: 8.54 89: 9.30 90: 9.04 91: 8.37 92: 10.42 93: 9.87 94: 8.95 95: 8.79 96: 8.98 97: 8.35 98: 7.58 99: 8.49 100: 7.60 101: 3.87 102: 6.05 103: 5.99 104: 3.72 105: 5.66 106: 6.15 107: 4.69 108: 4.65 109: 8.09 110: 7.08 111: 5.86 112: 7.31 113: 6.72 114: 6.74 115: 6.12 116: 7.73 117: 7.85 118: 7.83 119: 7.31 120: 6.78 121: 6.74 122: 7.16 123: 6.21 124: 4.12 125: 5.87 126: 6.15 127: 5.50 128: 6.55 129: 5.24 130: 5.92 131: 6.71 132: 7.85 133: 6.54 134: 7.31 135: 7.09 136: 7.11 137: 6.77 138: 6.72 139: 6.51 140: 6.62 141: 7.08 142: 5.03 143: 5.72 144: 6.48 145: 4.39 146: 5.50 147: 5.24 148: 8.05 149: 7.97 150: 7.33 151: 7.98 152: 7.18 153: 9.13 154: 1.92 155: 9.04 156: 5.83 157: 5.31 158: 7.65 159: 7.59 160: 8.39 161: 7.19 162: 7.06 163: 7.02 164: 8.20 165: 2.33 166: 6.61 167: 2.32 168: 7.66 169: 6.48 170: 7.46 171: 7.67 172: 7.95 173: 7.20 174: 8.09 175: 7.97 176: 8.71 177: 6.96 178: 6.52 179: 6.10 180: 7.42 181: 8.11 182: 6.60 183: 6.51 184: 4.82 185: 7.03 186: 7.50 187: 6.91 188: 5.06 189: 4.35 190: 5.00 191: 4.55 192: 5.49 193: 4.82 194: 4.48 195: 6.58 196: 5.10 197: 4.60 198: 4.94 199: 3.36 200: 4.15 201: 3.68 202: 4.36 203: 3.58 204: 2.99 205: 5.55 206: 4.89 207: 4.11 208: 4.54 209: 4.09 210: 3.53 211: 4.87 212: 4.17 213: 3.77 214: 3.58 215: 3.50 216: 3.32 217: 3.59 218: 3.70 219: 3.66 220: 3.24 221: 3.60 222: 3.94 223: 3.66 224: 4.03 225: 4.26 226: 4.24 227: 4.18 228: 4.37 229: 4.65 230: 4.02 231: 3.65 232: 4.73 233: 4.36 234: 4.91 235: 4.96 236: 4.02 237: 5.29 238: 4.75 239: 4.77 240: 4.80 241: 4.93 242: 5.32 243: 5.40 244: 4.45 245: 3.47 246: 3.31 247: 3.23 248: 2.93 249: 2.97 250: 2.92 251: 1.95 252: 1.91 253: 1.89 254: 1.63 255: 1.74 256: 1.69 257: 1.81 258: 1.87 259: 1.82 260: 1.82 261: 1.84 262: 1.96 263: 1.91 264: 1.95 265: 1.84 266: 1.83 267: 1.85 268: 1.83 269: 1.83 270: 1.86 271: 1.84 272: 1.90 273: 1.69 274: 1.65 275: 1.95 276: 1.84 277: 1.93 278: 1.91 279: 1.71 280: 1.96 281: 1.71 282: 1.62 283: 1.66 284: 1.71 285: 1.69 286: 1.94 287: 1.94 288: 1.73 289: 1.65 290: 1.74 291: 1.68 292: 1.77 293: 1.77 294: 1.85 295: 1.74 296: 1.72 297: 1.71 298: 1.74 299: 1.58 300: 1.51 301: 1.61 302: 1.75 303: 1.75 304: 1.75 305: 1.75 306: 1.79 307: 1.88 308: 1.90 309: 1.77 310: 1.90 311: 1.84 312: 1.94 313: 1.92 314: 1.91 315: 1.91 316: 1.87 317: 1.90 318: 1.94 319: 1.96 320: 1.81 321: 1.94 322: 1.77 323: 1.99 324: 1.91 325: 1.70 326: 1.55 327: 1.75 328: 1.72 329: 1.57 330: 1.68 331: 1.70 332: 1.58 333: 1.62 334: 1.65 335: 1.58 336: 1.56 337: 1.63 338: 1.67 339: 1.55 340: 1.53 341: 1.56 342: 1.57 343: 1.58 344: 1.57 345: 1.57 346: 1.54 347: 1.54 348: 1.71 349: 1.56 350: 1.89 351: 1.88 352: 1.82 353: 1.78 354: 1.73 355: 1.88 356: 1.94 357: 1.63 358: 1.90 359: 1.31 360: 1.92 361: 1.32 362: 1.49 363: 1.90 364: 1.33 365: 1.66 366: 1.73 367: 1.55 368: 1.85 369: 1.93 IR intensities (km·mol⁻¹) 1: 0.01 2: 0.01 3: 0.01 4: 0.01 5: 0.00 6: 0.02 7: 0.03 8: 0.09 9: 0.03 10: 0.01 11: 0.05 12: 0.05 13: 0.04 14: 0.02 15: 0.01 16: 0.10 17: 0.07 18: 0.19 19: 1.11 20: 0.20 21: 0.43 22: 0.53 23: 3.79 24: 0.21 25: 0.98 26: 1.64 27: 1.95 28: 1.79 29: 1.21 30: 3.12 31: 1.62 32: 2.36 33: 2.23 34: 0.71 35: 0.43 36: 0.31 37: 0.28 38: 1.25 39: 2.23 40: 2.77 41: 8.13 42: 1.19 43: 0.79 44: 0.58 45: 16.03 46: 14.11 47: 4.00 48: 1.36 49: 7.20 50: 0.25 51: 0.34 52: 1.25 53: 4.33 54: 15.16 55: 26.20 56: 13.61 57: 27.32 58: 0.75 59: 0.47 60: 3.69 61: 4.79 62: 8.82 63: 14.61 64: 1.76 65: 9.58 66: 12.99 67: 0.87 68: 5.92 69: 6.73 70: 1.22 71: 5.35 72: 8.75 73: 3.13 74: 1.49 75: 25.49 76: 6.83 77: 19.73 78: 7.11 79: 91.72 80: 29.06 81: 22.01 82: 36.38 83: 1.56 84: 3.98 85: 7.11 86: 2.75 87: 2.51 88: 8.58 89: 4.18 90: 9.91 91: 6.39 92: 34.86 93: 19.50 94: 1.87 95: 9.95 96: 1.09 97: 9.71 98: 0.63 99: 3.83 100: 4.52 101: 5.74 102: 13.24 103: 10.88 104: 5.28 105: 16.15 106: 22.94 107: 8.77 108: 0.18 109: 5.07 110: 5.03 111: 2.83 112: 6.28 113: 33.04 114: 23.57 115: 6.50 116: 3.38 117: 5.27 118: 0.79 119: 0.34 120: 3.33 121: 2.96 122: 4.03 123: 1.61 124: 6.13 125: 0.79 126: 3.84 127: 10.36 128: 0.87 129: 2.38 130: 5.48 131: 1.90 132: 1.14 133: 8.47 134: 9.56 135: 1.86 136: 2.39 137: 11.36 138: 16.72 139: 9.40 140: 18.91 141: 4.49 142: 2.86 143: 7.51 144: 18.37 145: 2.13 146: 2.57 147: 7.75 148: 4.76 149: 7.32 150: 2.46 151: 4.84 152: 8.62 153: 12.27 154: 0.20 155: 7.34 156: 12.66 157: 7.89 158: 7.50 159: 4.83 160: 13.67 161: 11.27 162: 15.43 163: 10.33 164: 40.08 165: 1.01 166: 20.00 167: 3.72 168: 8.32 169: 25.02 170: 3.51 171: 21.48 172: 12.43 173: 38.11 174: 9.35 175: 6.30 176: 2.64 177: 27.75 178: 11.15 179: 10.26 180: 71.99 181: 51.69 182: 3.31 183: 14.86 184:255.32 185: 12.15 186:106.27 187: 95.63 188: 13.01 189: 10.10 190: 3.55 191: 3.38 192: 17.26 193: 40.27 194: 10.45 195: 39.31 196: 11.82 197: 5.90 198: 2.43 199: 1.90 200: 12.62 201: 0.38 202: 19.06 203: 15.32 204: 1.73 205: 2.99 206: 13.85 207: 14.96 208: 12.94 209: 10.97 210: 3.63 211: 19.27 212: 36.22 213: 27.87 214: 20.66 215: 4.55 216: 0.93 217: 19.15 218: 12.41 219: 11.00 220: 0.21 221: 1.42 222: 16.21 223: 6.06 224: 4.99 225: 12.29 226: 18.04 227: 12.65 228: 8.30 229: 7.91 230: 9.92 231: 3.25 232: 1.88 233: 4.82 234: 2.31 235: 5.08 236: 16.91 237: 1.15 238: 0.10 239: 4.02 240: 4.56 241: 1.27 242: 1.84 243: 1.48 244: 4.07 245: 0.70 246: 1.32 247: 3.32 248: 1.80 249: 0.69 250: 1.25 251: 0.34 252: 0.49 253: 1.06 254: 17.70 255: 0.88 256: 2.39 257: 3.01 258: 1.73 259: 6.25 260: 3.64 261: 2.26 262: 0.80 263: 2.69 264: 5.21 265: 0.62 266: 8.12 267: 4.88 268: 1.27 269: 2.70 270: 0.08 271: 0.61 272: 0.90 273: 1.84 274: 1.96 275: 2.06 276: 6.23 277: 1.10 278: 0.67 279: 4.38 280: 0.29 281: 2.88 282: 0.11 283: 2.66 284: 4.84 285: 8.87 286: 0.88 287: 0.21 288: 17.33 289: 6.14 290: 40.34 291: 40.80 292:140.98 293:130.51 294:119.64 295: 77.05 296: 35.05 297:370.03 298: 55.85 299:202.13 300:220.09 301:173.92 302: 67.59 303: 35.69 304: 61.28 305: 60.97 306: 6.68 307: 29.16 308: 4.56 309: 12.26 310: 27.78 311: 17.56 312: 9.19 313: 24.00 314: 14.99 315: 66.01 316: 45.71 317: 71.90 318: 36.09 319: 31.79 320: 80.58 321:127.62 322:119.56 323: 49.89 324: 37.44 325: 57.31 326: 68.27 327: 30.52 328: 20.34 329:132.48 330: 92.34 331: 11.23 332: 63.11 333:312.88 334: 48.30 335:151.65 336:178.14 337:141.84 338: 6.73 339: 18.42 340:128.26 341: 74.13 342:236.58 343:205.06 344:170.70 345: 85.69 346:118.54 347: 63.01 348: 54.23 349:149.73 350: 43.19 351: 14.80 352: 68.80 353:103.85 354:146.74 355: 39.25 356: 43.55 357:110.48 358:133.16 359: 84.32 360: 89.02 361: 55.56 362: 80.22 363: 37.67 364: 71.86 365: 47.59 366: 36.83 367: 31.51 368: 27.00 369: 34.95 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 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300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 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 363 : : # 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 14.58 -2.16501 ( 0.72%) -1.42153 ( 99.28%) -1.42687 2 15.38 -2.13357 ( 0.89%) -1.40580 ( 99.11%) -1.41226 3 16.95 -2.07610 ( 1.30%) -1.37706 ( 98.70%) -1.38616 4 21.18 -1.94398 ( 3.12%) -1.31095 ( 96.88%) -1.33071 5 27.88 -1.78149 ( 8.81%) -1.22962 ( 91.19%) -1.27824 6 33.51 -1.67262 ( 16.79%) -1.17509 ( 83.21%) -1.25861 7 38.58 -1.58928 ( 26.18%) -1.13332 ( 73.82%) -1.25268 8 42.91 -1.52652 ( 35.17%) -1.10184 ( 64.83%) -1.25119 9 45.19 -1.49597 ( 40.02%) -1.08651 ( 59.98%) -1.25038 10 47.19 -1.47043 ( 44.24%) -1.07369 ( 55.76%) -1.24920 11 49.87 -1.43788 ( 49.73%) -1.05734 ( 50.27%) -1.24659 12 63.69 -1.29380 ( 72.47%) -0.98485 ( 27.53%) -1.20876 13 70.42 -1.23484 ( 79.73%) -0.95511 ( 20.27%) -1.17814 14 72.53 -1.21748 ( 81.58%) -0.94634 ( 18.42%) -1.16753 15 86.10 -1.11707 ( 89.79%) -0.89552 ( 10.21%) -1.09445 16 93.64 -1.06816 ( 92.48%) -0.87068 ( 7.52%) -1.05331 17 101.11 -1.02348 ( 94.36%) -0.84793 ( 5.64%) -1.01358 18 110.43 -0.97238 ( 95.97%) -0.82182 ( 4.03%) -0.96631 19 123.01 -0.91012 ( 97.34%) -0.78986 ( 2.66%) -0.90693 20 126.37 -0.89464 ( 97.61%) -0.78188 ( 2.39%) -0.89194 21 131.40 -0.87222 ( 97.95%) -0.77031 ( 2.05%) -0.87013 22 135.37 -0.85517 ( 98.17%) -0.76149 ( 1.83%) -0.85346 23 142.68 -0.82515 ( 98.51%) -0.74590 ( 1.49%) -0.82397 24 149.53 -0.79850 ( 98.77%) -0.73202 ( 1.23%) -0.79768 25 152.72 -0.78654 ( 98.86%) -0.72577 ( 1.14%) -0.78585 26 160.62 -0.75803 ( 99.07%) -0.71082 ( 0.93%) -0.75759 27 165.39 -0.74158 ( 99.17%) -0.70217 ( 0.83%) -0.74126 28 168.59 -0.73081 ( 99.23%) -0.69648 ( 0.77%) -0.73055 29 182.71 -0.68591 ( 99.44%) -0.67266 ( 0.56%) -0.68584 30 184.38 -0.68084 ( 99.46%) -0.66995 ( 0.54%) -0.68078 31 193.25 -0.65486 ( 99.55%) -0.65604 ( 0.45%) -0.65486 32 195.51 -0.64845 ( 99.57%) -0.65259 ( 0.43%) -0.64847 33 201.95 -0.63066 ( 99.63%) -0.64299 ( 0.37%) -0.63070 34 204.27 -0.62442 ( 99.64%) -0.63962 ( 0.36%) -0.62448 35 216.03 -0.59395 ( 99.71%) -0.62303 ( 0.29%) -0.59403 36 222.19 -0.57875 ( 99.74%) -0.61470 ( 0.26%) -0.57884 37 226.28 -0.56895 ( 99.76%) -0.60930 ( 0.24%) -0.56905 38 229.88 -0.56047 ( 99.78%) -0.60461 ( 0.22%) -0.56057 39 234.93 -0.54889 ( 99.80%) -0.59819 ( 0.20%) -0.54899 40 239.80 -0.53796 ( 99.81%) -0.59210 ( 0.19%) -0.53807 41 243.96 -0.52887 ( 99.82%) -0.58702 ( 0.18%) -0.52897 42 246.77 -0.52281 ( 99.83%) -0.58361 ( 0.17%) -0.52291 43 258.01 -0.49946 ( 99.86%) -0.57042 ( 0.14%) -0.49956 44 262.11 -0.49126 ( 99.87%) -0.56575 ( 0.13%) -0.49135 45 270.54 -0.47488 ( 99.88%) -0.55637 ( 0.12%) -0.47497 46 272.70 -0.47079 ( 99.89%) -0.55402 ( 0.11%) -0.47088 47 279.07 -0.45896 ( 99.90%) -0.54718 ( 0.10%) -0.45905 48 288.85 -0.44147 ( 99.91%) -0.53698 ( 0.09%) -0.44156 49 294.55 -0.43163 ( 99.92%) -0.53119 ( 0.08%) -0.43171 50 299.43 -0.42340 ( 99.92%) -0.52632 ( 0.08%) -0.42348 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.580E+23 30633.488 189.305 189.446 ROT 0.700E+08 888.752 2.981 38.879 INT 0.406E+31 31522.241 192.285 228.325 TR 0.184E+29 1481.254 4.968 45.553 TOT 33003.4945 197.2536 273.8781 1145.9058 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.525944E-01 0.117186E+01 0.130128E+00 0.104173E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -139.145439596590 Eh :: ::.................................................:: :: total energy -140.187170970586 Eh :: :: zero point energy 1.119265263831 Eh :: :: G(RRHO) w/o ZPVE -0.077533889835 Eh :: :: G(RRHO) contrib. 1.041731373996 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -140.187170970586 Eh | | TOTAL ENTHALPY -139.015311290466 Eh | | TOTAL FREE ENERGY -139.145439596590 Eh | | GRADIENT NORM 0.000242866745 Eh/α | | HOMO-LUMO GAP 1.943700950468 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:51:08.786 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 9.767 sec * cpu-time: 0 d, 0 h, 8 min, 58.583 sec * ratio c/w: 7.720 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.183 sec * cpu-time: 0 d, 0 h, 0 min, 1.457 sec * ratio c/w: 7.956 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.426 sec * cpu-time: 0 d, 0 h, 1 min, 29.292 sec * ratio c/w: 7.815 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 57.775 sec * cpu-time: 0 d, 0 h, 7 min, 25.939 sec * ratio c/w: 7.718 speedup