----------------------------------------------------------- | ===================== | | 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 09:49:59.015 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node069 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 32.05 CMA distance (Bohr) : 5.176 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 267 : : # atomic orbitals 266 : : # shells 170 : : # electrons 268 : : 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 -144.1551063 -0.144155E+03 0.850E-05 2.42 0.0 T 2 -144.1551063 0.851799E-10 0.135E-04 2.42 66.9 T 3 -144.1551063 -0.167944E-09 0.301E-05 2.42 299.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7067284 -19.2311 ... ... ... ... 128 2.0000 -0.4131534 -11.2425 129 2.0000 -0.4124682 -11.2238 130 2.0000 -0.4112994 -11.1920 131 2.0000 -0.3901990 -10.6179 132 2.0000 -0.3816833 -10.3861 133 2.0000 -0.3704355 -10.0801 134 2.0000 -0.3673448 -9.9960 (HOMO) 135 -0.2782351 -7.5712 (LUMO) 136 -0.2671199 -7.2687 137 -0.2206931 -6.0054 138 -0.2029463 -5.5224 139 -0.1183540 -3.2206 ... ... ... 266 1.6934926 46.0823 ------------------------------------------------------------- HL-Gap 0.0891097 Eh 2.4248 eV Fermi-level -0.3227900 Eh -8.7836 eV SCC (total) 0 d, 0 h, 0 min, 0.113 sec SCC setup ... 0 min, 0.003 sec ( 2.539%) Dispersion ... 0 min, 0.002 sec ( 1.937%) classical contributions ... 0 min, 0.000 sec ( 0.228%) integral evaluation ... 0 min, 0.011 sec ( 9.414%) iterations ... 0 min, 0.030 sec ( 26.905%) molecular gradient ... 0 min, 0.066 sec ( 58.244%) printout ... 0 min, 0.001 sec ( 0.710%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.347811664383 Eh :: :: total w/o Gsasa/hb -142.309710665403 Eh :: :: gradient norm 0.085882115850 Eh/a0 :: :: HOMO-LUMO gap 2.424797858414 eV :: ::.................................................:: :: SCC energy -144.155106333805 Eh :: :: -> isotropic ES 0.116239503948 Eh :: :: -> anisotropic ES 0.033119377571 Eh :: :: -> anisotropic XC 0.089045671232 Eh :: :: -> dispersion -0.150391511449 Eh :: :: -> Gsolv -0.077052225749 Eh :: :: -> Gelec -0.038951226769 Eh :: :: -> Gsasa -0.042624878851 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.798015613325 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000352341 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 1.0016434215066721E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010026 0.010039 0.010118 0.010255 0.010314 0.010407 0.010465 0.010590 0.010624 0.010770 0.010889 Highest eigenvalues 1.343162 1.349010 1.387255 1.396968 1.424057 2.022258 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.1551063 -0.144155E+03 0.323E-05 2.42 0.0 T 2 -144.1551063 0.270006E-10 0.682E-05 2.42 132.3 T 3 -144.1551063 -0.426326E-10 0.993E-06 2.42 908.0 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.066 sec * total energy : -142.3478117 Eh change -0.1011813E-10 Eh gradient norm : 0.0858820 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3427484 α lambda -0.1571465E-01 maximum displ.: 0.1278429 α in ANC's #86, #150, #229, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.2376179 -0.144238E+03 0.128E-01 2.49 0.0 T 2 -144.2371592 0.458651E-03 0.151E-01 2.47 1.0 T 3 -144.2378617 -0.702447E-03 0.811E-02 2.48 1.0 T 4 -144.2377427 0.118922E-03 0.595E-02 2.49 1.0 T 5 -144.2379322 -0.189501E-03 0.116E-02 2.48 1.0 T 6 -144.2379350 -0.277678E-05 0.729E-03 2.48 1.2 T 7 -144.2379354 -0.353998E-06 0.380E-03 2.48 2.4 T 8 -144.2379354 -0.554780E-07 0.153E-03 2.48 5.9 T 9 -144.2379354 -0.186513E-07 0.502E-04 2.48 18.0 T 10 -144.2379355 -0.886718E-08 0.391E-04 2.48 23.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.065 sec * total energy : -142.3581501 Eh change -0.1033847E-01 Eh gradient norm : 0.0313645 Eh/α predicted -0.8780767E-02 ( -15.07%) displ. norm : 0.3017747 α lambda -0.3965715E-02 maximum displ.: 0.1288458 α in ANC's #86, #16, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.2810952 -0.144281E+03 0.744E-02 2.51 0.0 T 2 -144.2810781 0.170378E-04 0.836E-02 2.51 1.0 T 3 -144.2811434 -0.652786E-04 0.431E-02 2.51 1.0 T 4 -144.2811510 -0.758532E-05 0.246E-02 2.51 1.0 T 5 -144.2811546 -0.363581E-05 0.124E-02 2.51 1.0 T 6 -144.2811569 -0.231147E-05 0.303E-03 2.51 3.0 T 7 -144.2811569 -0.766104E-08 0.168E-03 2.51 5.4 T 8 -144.2811570 -0.341582E-07 0.107E-03 2.51 8.5 T 9 -144.2811570 -0.591990E-07 0.427E-04 2.51 21.1 T 10 -144.2811570 -0.143979E-08 0.204E-04 2.51 44.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.064 sec * total energy : -142.3604268 Eh change -0.2276698E-02 Eh gradient norm : 0.0084482 Eh/α predicted -0.2167760E-02 ( -4.78%) displ. norm : 0.2459842 α lambda -0.8182235E-03 maximum displ.: 0.0825119 α in ANC's #20, #16, #6, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.2853665 -0.144285E+03 0.441E-02 2.49 0.0 T 2 -144.2853589 0.757803E-05 0.572E-02 2.49 1.0 T 3 -144.2853805 -0.216064E-04 0.229E-02 2.49 1.0 T 4 -144.2853810 -0.507418E-06 0.129E-02 2.49 1.0 T 5 -144.2853819 -0.918785E-06 0.832E-03 2.49 1.1 T 6 -144.2853825 -0.601444E-06 0.890E-04 2.49 10.1 T 7 -144.2853825 0.299205E-07 0.101E-03 2.49 9.0 T 8 -144.2853826 -0.426166E-07 0.366E-04 2.49 24.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.064 sec * total energy : -142.3609697 Eh change -0.5428584E-03 Eh gradient norm : 0.0071279 Eh/α predicted -0.4339277E-03 ( -20.07%) displ. norm : 0.3956478 α lambda -0.8721417E-03 maximum displ.: 0.1364540 α in ANC's #20, #6, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.2835611 -0.144284E+03 0.398E-02 2.49 0.0 T 2 -144.2835558 0.533893E-05 0.358E-02 2.51 1.0 T 3 -144.2835635 -0.772579E-05 0.286E-02 2.50 1.0 T 4 -144.2835682 -0.466426E-05 0.129E-02 2.50 1.0 T 5 -144.2835703 -0.212168E-05 0.690E-03 2.50 1.3 T 6 -144.2835709 -0.580447E-06 0.114E-03 2.50 7.9 T 7 -144.2835709 0.115376E-07 0.111E-03 2.50 8.1 T 8 -144.2835709 -0.291550E-07 0.368E-04 2.50 24.5 T 9 -144.2835709 -0.133616E-08 0.202E-04 2.50 44.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.066 sec * total energy : -142.3615334 Eh change -0.5637487E-03 Eh gradient norm : 0.0077940 Eh/α predicted -0.5043287E-03 ( -10.54%) displ. norm : 0.3958682 α lambda 0.1122018E-03 maximum displ.: 0.1365305 α in ANC's #20, #6, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.2796909 -0.144280E+03 0.394E-02 2.50 0.0 T 2 -144.2796907 0.157604E-06 0.309E-02 2.52 1.0 T 3 -144.2796919 -0.114731E-05 0.311E-02 2.51 1.0 T 4 -144.2796982 -0.631914E-05 0.107E-02 2.51 1.0 T 5 -144.2796997 -0.146829E-05 0.830E-03 2.51 1.1 T 6 -144.2797002 -0.494135E-06 0.117E-03 2.51 7.7 T 7 -144.2797002 0.830104E-08 0.890E-04 2.51 10.1 T 8 -144.2797002 -0.221739E-07 0.436E-04 2.51 20.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.065 sec * total energy : -142.3614557 Eh change 0.7777395E-04 Eh gradient norm : 0.0146432 Eh/α predicted 0.6489196E-04 ( -16.56%) displ. norm : 0.1329725 α lambda -0.7851901E-03 maximum displ.: 0.0370713 α in ANC's #6, #13, #45, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.2804332 -0.144280E+03 0.328E-02 2.51 0.0 T 2 -144.2804346 -0.148147E-05 0.317E-02 2.50 1.0 T 3 -144.2804406 -0.597823E-05 0.247E-02 2.50 1.0 T 4 -144.2804440 -0.339650E-05 0.915E-03 2.50 1.0 T 5 -144.2804447 -0.727215E-06 0.586E-03 2.50 1.5 T 6 -144.2804449 -0.194123E-06 0.954E-04 2.50 9.5 T 7 -144.2804449 -0.880263E-08 0.429E-04 2.50 21.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -142.3619862 Eh change -0.5305803E-03 Eh gradient norm : 0.0075479 Eh/α predicted -0.3995750E-03 ( -24.69%) displ. norm : 0.2510705 α lambda -0.4660118E-03 maximum displ.: 0.1160316 α in ANC's #6, #13, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.2817841 -0.144282E+03 0.271E-02 2.51 0.0 T 2 -144.2817794 0.468862E-05 0.311E-02 2.51 1.0 T 3 -144.2817900 -0.105261E-04 0.146E-02 2.51 1.0 T 4 -144.2817903 -0.334648E-06 0.872E-03 2.51 1.0 T 5 -144.2817909 -0.589932E-06 0.489E-03 2.51 1.8 T 6 -144.2817913 -0.398062E-06 0.616E-04 2.51 14.6 T 7 -144.2817913 0.941748E-08 0.634E-04 2.51 14.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -142.3623365 Eh change -0.3502853E-03 Eh gradient norm : 0.0037395 Eh/α predicted -0.2477043E-03 ( -29.29%) displ. norm : 0.4195075 α lambda -0.4223126E-03 maximum displ.: 0.1963538 α in ANC's #6, #11, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.2825293 -0.144283E+03 0.379E-02 2.54 0.0 T 2 -144.2825127 0.165838E-04 0.557E-02 2.53 1.0 T 3 -144.2825389 -0.261853E-04 0.158E-02 2.53 1.0 T 4 -144.2825380 0.929254E-06 0.126E-02 2.54 1.0 T 5 -144.2825394 -0.145114E-05 0.493E-03 2.53 1.8 T 6 -144.2825397 -0.341369E-06 0.868E-04 2.53 10.4 T 7 -144.2825397 0.390323E-07 0.109E-03 2.53 8.2 T 8 -144.2825398 -0.479388E-07 0.578E-04 2.53 15.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.064 sec * total energy : -142.3626594 Eh change -0.3228208E-03 Eh gradient norm : 0.0044402 Eh/α predicted -0.2483332E-03 ( -23.07%) displ. norm : 0.4371886 α lambda -0.3214465E-03 maximum displ.: 0.2093163 α in ANC's #6, #11, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.2833922 -0.144283E+03 0.384E-02 2.56 0.0 T 2 -144.2833753 0.169043E-04 0.582E-02 2.56 1.0 T 3 -144.2834005 -0.251606E-04 0.154E-02 2.56 1.0 T 4 -144.2833999 0.557851E-06 0.121E-02 2.56 1.0 T 5 -144.2834010 -0.104883E-05 0.517E-03 2.56 1.7 T 6 -144.2834013 -0.290911E-06 0.930E-04 2.56 9.7 T 7 -144.2834012 0.295273E-07 0.109E-03 2.56 8.3 T 8 -144.2834013 -0.426545E-07 0.395E-04 2.56 22.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.064 sec * total energy : -142.3629069 Eh change -0.2475492E-03 Eh gradient norm : 0.0044825 Eh/α predicted -0.1914507E-03 ( -22.66%) displ. norm : 0.3922729 α lambda -0.2399725E-03 maximum displ.: 0.1944486 α in ANC's #6, #11, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.2846467 -0.144285E+03 0.335E-02 2.57 0.0 T 2 -144.2846363 0.103289E-04 0.506E-02 2.58 1.0 T 3 -144.2846525 -0.161867E-04 0.137E-02 2.57 1.0 T 4 -144.2846524 0.941408E-07 0.901E-03 2.57 1.0 T 5 -144.2846530 -0.521381E-06 0.522E-03 2.57 1.7 T 6 -144.2846532 -0.220152E-06 0.805E-04 2.57 11.2 T 7 -144.2846532 0.121839E-07 0.913E-04 2.57 9.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.066 sec * total energy : -142.3630922 Eh change -0.1853277E-03 Eh gradient norm : 0.0032560 Eh/α predicted -0.1384587E-03 ( -25.29%) displ. norm : 0.3562856 α lambda -0.1914259E-03 maximum displ.: 0.1803585 α in ANC's #6, #1, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.2856743 -0.144286E+03 0.290E-02 2.58 0.0 T 2 -144.2856683 0.603988E-05 0.427E-02 2.59 1.0 T 3 -144.2856790 -0.107315E-04 0.122E-02 2.58 1.0 T 4 -144.2856791 -0.584104E-07 0.658E-03 2.58 1.4 T 5 -144.2856794 -0.360239E-06 0.376E-03 2.58 2.4 T 6 -144.2856796 -0.142857E-06 0.755E-04 2.58 11.9 T 7 -144.2856796 0.115742E-08 0.757E-04 2.58 11.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.065 sec * total energy : -142.3632403 Eh change -0.1481146E-03 Eh gradient norm : 0.0025412 Eh/α predicted -0.1078646E-03 ( -27.17%) displ. norm : 0.3381443 α lambda -0.1612385E-03 maximum displ.: 0.1697144 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.2858513 -0.144286E+03 0.258E-02 2.58 0.0 T 2 -144.2858465 0.475774E-05 0.367E-02 2.59 1.0 T 3 -144.2858553 -0.872683E-05 0.113E-02 2.58 1.0 T 4 -144.2858552 0.582285E-07 0.608E-03 2.58 1.5 T 5 -144.2858555 -0.289267E-06 0.305E-03 2.58 3.0 T 6 -144.2858557 -0.244385E-06 0.585E-04 2.58 15.4 T 7 -144.2858557 0.769407E-08 0.104E-03 2.58 8.6 T 8 -144.2858557 -0.909361E-08 0.266E-04 2.58 33.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.065 sec * total energy : -142.3633635 Eh change -0.1231756E-03 Eh gradient norm : 0.0025857 Eh/α predicted -0.8984194E-04 ( -27.06%) displ. norm : 0.2981407 α lambda -0.1233020E-03 maximum displ.: 0.1446149 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.2854611 -0.144285E+03 0.212E-02 2.58 0.0 T 2 -144.2854568 0.425811E-05 0.283E-02 2.59 1.0 T 3 -144.2854640 -0.713238E-05 0.101E-02 2.58 1.0 T 4 -144.2854639 0.114928E-06 0.734E-03 2.58 1.2 T 5 -144.2854643 -0.396252E-06 0.310E-03 2.58 2.9 T 6 -144.2854644 -0.133210E-06 0.508E-04 2.58 17.8 T 7 -144.2854644 0.188847E-07 0.840E-04 2.58 10.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -142.3634543 Eh change -0.9081542E-04 Eh gradient norm : 0.0024066 Eh/α predicted -0.6713152E-04 ( -26.08%) displ. norm : 0.2281047 α lambda -0.8107624E-04 maximum displ.: 0.1058310 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.2849777 -0.144285E+03 0.154E-02 2.58 0.0 T 2 -144.2849739 0.374660E-05 0.195E-02 2.58 1.0 T 3 -144.2849795 -0.555326E-05 0.856E-03 2.58 1.1 T 4 -144.2849793 0.125812E-06 0.726E-03 2.58 1.2 T 5 -144.2849798 -0.484890E-06 0.193E-03 2.58 4.7 T 6 -144.2849799 -0.406600E-07 0.555E-04 2.58 16.3 T 7 -144.2849799 0.975632E-09 0.550E-04 2.58 16.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.066 sec * total energy : -142.3635142 Eh change -0.5986071E-04 Eh gradient norm : 0.0018968 Eh/α predicted -0.4264964E-04 ( -28.75%) displ. norm : 0.2796561 α lambda -0.6178901E-04 maximum displ.: 0.1218035 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.2846129 -0.144285E+03 0.191E-02 2.59 0.0 T 2 -144.2846058 0.714605E-05 0.251E-02 2.58 1.0 T 3 -144.2846160 -0.102181E-04 0.110E-02 2.58 1.0 T 4 -144.2846151 0.861424E-06 0.921E-03 2.58 1.0 T 5 -144.2846165 -0.137734E-05 0.244E-03 2.58 3.7 T 6 -144.2846166 -0.588510E-07 0.688E-04 2.58 13.1 T 7 -144.2846166 -0.892840E-08 0.480E-04 2.58 18.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.065 sec * total energy : -142.3635728 Eh change -0.5864049E-04 Eh gradient norm : 0.0017400 Eh/α predicted -0.3197370E-04 ( -45.48%) displ. norm : 0.1478873 α lambda -0.3690393E-04 maximum displ.: 0.0615948 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.2851227 -0.144285E+03 0.101E-02 2.59 0.0 T 2 -144.2851219 0.751846E-06 0.126E-02 2.59 1.0 T 3 -144.2851230 -0.113387E-05 0.573E-03 2.59 1.6 T 4 -144.2851230 0.933554E-08 0.382E-03 2.59 2.4 T 5 -144.2851231 -0.120202E-06 0.126E-03 2.59 7.2 T 6 -144.2851232 -0.146386E-07 0.265E-04 2.59 34.1 T 7 -144.2851232 0.335433E-09 0.265E-04 2.59 34.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.066 sec * total energy : -142.3636174 Eh change -0.4458112E-04 Eh gradient norm : 0.0014388 Eh/α predicted -0.1863291E-04 ( -58.20%) displ. norm : 0.2521595 α lambda -0.5446705E-04 maximum displ.: 0.1060910 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.2858141 -0.144286E+03 0.165E-02 2.59 0.0 T 2 -144.2858133 0.759599E-06 0.174E-02 2.59 1.0 T 3 -144.2858145 -0.116423E-05 0.991E-03 2.59 1.0 T 4 -144.2858147 -0.229919E-06 0.369E-03 2.59 2.4 T 5 -144.2858148 -0.858210E-07 0.145E-03 2.59 6.2 T 6 -144.2858148 -0.169939E-07 0.301E-04 2.59 29.9 T 7 -144.2858148 0.206768E-09 0.389E-04 2.59 23.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -142.3636742 Eh change -0.5680583E-04 Eh gradient norm : 0.0013125 Eh/α predicted -0.2800712E-04 ( -50.70%) displ. norm : 0.2260722 α lambda -0.3184612E-04 maximum displ.: 0.1043700 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.2856189 -0.144286E+03 0.157E-02 2.59 0.0 T 2 -144.2856169 0.206019E-05 0.224E-02 2.59 1.0 T 3 -144.2856197 -0.278419E-05 0.738E-03 2.59 1.2 T 4 -144.2856196 0.625878E-07 0.458E-03 2.59 2.0 T 5 -144.2856198 -0.163836E-06 0.144E-03 2.59 6.3 T 6 -144.2856198 -0.232788E-07 0.341E-04 2.59 26.5 T 7 -144.2856198 -0.408136E-09 0.300E-04 2.59 30.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.064 sec * total energy : -142.3637085 Eh change -0.3428540E-04 Eh gradient norm : 0.0014350 Eh/α predicted -0.1628836E-04 ( -52.49%) displ. norm : 0.2682357 α lambda -0.3604346E-04 maximum displ.: 0.1265635 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.2865842 -0.144287E+03 0.184E-02 2.59 0.0 T 2 -144.2865811 0.311986E-05 0.247E-02 2.59 1.0 T 3 -144.2865854 -0.430023E-05 0.970E-03 2.59 1.0 T 4 -144.2865854 0.518983E-07 0.590E-03 2.59 1.5 T 5 -144.2865857 -0.318235E-06 0.203E-03 2.59 4.4 T 6 -144.2865857 -0.434561E-07 0.486E-04 2.59 18.6 T 7 -144.2865857 -0.783018E-10 0.454E-04 2.59 19.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.064 sec * total energy : -142.3637413 Eh change -0.3281780E-04 Eh gradient norm : 0.0018065 Eh/α predicted -0.1860028E-04 ( -43.32%) displ. norm : 0.2306935 α lambda -0.2954168E-04 maximum displ.: 0.1131503 α in ANC's #1, #6, #3, ... * RMSD in coord.: 0.3845823 α energy gain -0.1592966E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9722224506688158E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010036 0.010121 0.010225 0.010274 0.010390 0.010518 0.010595 0.010608 0.010662 0.010992 Highest eigenvalues 1.413572 1.427772 1.438129 1.440423 1.448090 2.070878 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.2853968 -0.144285E+03 0.186E-02 2.59 0.0 T 2 -144.2853943 0.246489E-05 0.278E-02 2.59 1.0 T 3 -144.2853979 -0.364071E-05 0.784E-03 2.59 1.2 T 4 -144.2853976 0.326936E-06 0.469E-03 2.59 1.9 T 5 -144.2853980 -0.398758E-06 0.242E-03 2.59 3.7 T 6 -144.2853981 -0.829983E-07 0.407E-04 2.59 22.1 T 7 -144.2853981 0.300111E-08 0.425E-04 2.59 21.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.066 sec * total energy : -142.3637700 Eh change -0.2867357E-04 Eh gradient norm : 0.0011385 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0378616 α lambda -0.1123265E-04 maximum displ.: 0.0135651 α in ANC's #3, #29, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.2860482 -0.144286E+03 0.445E-03 2.59 0.0 T 2 -144.2860477 0.503721E-06 0.670E-03 2.59 1.3 T 3 -144.2860484 -0.745203E-06 0.228E-03 2.59 4.0 T 4 -144.2860483 0.933385E-07 0.199E-03 2.59 4.5 T 5 -144.2860484 -0.988203E-07 0.834E-04 2.59 10.8 T 6 -144.2860484 -0.743412E-08 0.189E-04 2.59 47.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.065 sec * total energy : -142.3637835 Eh change -0.1349532E-04 Eh gradient norm : 0.0004743 Eh/α predicted -0.5635418E-05 ( -58.24%) displ. norm : 0.1297446 α lambda -0.2583562E-04 maximum displ.: 0.0494357 α in ANC's #3, #12, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.2863627 -0.144286E+03 0.120E-02 2.59 0.0 T 2 -144.2863601 0.258990E-05 0.155E-02 2.59 1.0 T 3 -144.2863637 -0.362618E-05 0.706E-03 2.59 1.3 T 4 -144.2863634 0.384791E-06 0.517E-03 2.59 1.7 T 5 -144.2863639 -0.579339E-06 0.177E-03 2.59 5.1 T 6 -144.2863640 -0.482657E-07 0.388E-04 2.59 23.2 T 7 -144.2863640 0.219316E-08 0.337E-04 2.59 26.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -142.3638055 Eh change -0.2201034E-04 Eh gradient norm : 0.0013861 Eh/α predicted -0.1301544E-04 ( -40.87%) displ. norm : 0.1075674 α lambda -0.1574911E-04 maximum displ.: 0.0457837 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.2858220 -0.144286E+03 0.129E-02 2.58 0.0 T 2 -144.2858211 0.892797E-06 0.170E-02 2.58 1.0 T 3 -144.2858231 -0.192554E-05 0.643E-03 2.58 1.4 T 4 -144.2858231 -0.808333E-08 0.436E-03 2.58 2.1 T 5 -144.2858232 -0.933834E-07 0.241E-03 2.58 3.7 T 6 -144.2858232 -0.524812E-07 0.303E-04 2.58 29.8 T 7 -144.2858232 0.309453E-08 0.337E-04 2.58 26.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -142.3638114 Eh change -0.5848367E-05 Eh gradient norm : 0.0016991 Eh/α predicted -0.7915773E-05 ( 35.35%) displ. norm : 0.0436309 α lambda -0.1202105E-04 maximum displ.: 0.0216669 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.2857652 -0.144286E+03 0.625E-03 2.58 0.0 T 2 -144.2857650 0.232836E-06 0.719E-03 2.58 1.3 T 3 -144.2857654 -0.431542E-06 0.409E-03 2.58 2.2 T 4 -144.2857655 -0.526008E-07 0.188E-03 2.58 4.8 T 5 -144.2857655 -0.392966E-07 0.105E-03 2.58 8.6 T 6 -144.2857655 -0.107975E-07 0.150E-04 2.58 60.1 T 7 -144.2857655 0.467367E-09 0.146E-04 2.58 61.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.064 sec * total energy : -142.3638237 Eh change -0.1238406E-04 Eh gradient norm : 0.0007837 Eh/α predicted -0.6016824E-05 ( -51.41%) displ. norm : 0.0743722 α lambda -0.1066563E-04 maximum displ.: 0.0378505 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.2859509 -0.144286E+03 0.664E-03 2.58 0.0 T 2 -144.2859500 0.989926E-06 0.889E-03 2.58 1.0 T 3 -144.2859514 -0.141881E-05 0.394E-03 2.58 2.3 T 4 -144.2859510 0.357755E-06 0.292E-03 2.58 3.1 T 5 -144.2859514 -0.399031E-06 0.114E-03 2.58 7.9 T 6 -144.2859514 -0.246280E-07 0.206E-04 2.58 43.8 T 7 -144.2859514 -0.109054E-09 0.186E-04 2.58 48.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.065 sec * total energy : -142.3638349 Eh change -0.1112185E-04 Eh gradient norm : 0.0006962 Eh/α predicted -0.5346284E-05 ( -51.93%) displ. norm : 0.1171283 α lambda -0.9980353E-05 maximum displ.: 0.0601420 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.2856398 -0.144286E+03 0.857E-03 2.58 0.0 T 2 -144.2856388 0.972646E-06 0.101E-02 2.58 1.0 T 3 -144.2856400 -0.122018E-05 0.550E-03 2.58 1.6 T 4 -144.2856398 0.229365E-06 0.359E-03 2.58 2.5 T 5 -144.2856402 -0.380322E-06 0.959E-04 2.58 9.4 T 6 -144.2856402 -0.936515E-08 0.227E-04 2.58 39.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.064 sec * total energy : -142.3638466 Eh change -0.1177859E-04 Eh gradient norm : 0.0010812 Eh/α predicted -0.5021668E-05 ( -57.37%) displ. norm : 0.1698913 α lambda -0.1265296E-04 maximum displ.: 0.0881856 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.2854944 -0.144285E+03 0.119E-02 2.58 0.0 T 2 -144.2854934 0.980330E-06 0.132E-02 2.58 1.0 T 3 -144.2854945 -0.112904E-05 0.754E-03 2.58 1.2 T 4 -144.2854945 -0.229524E-07 0.504E-03 2.58 1.8 T 5 -144.2854948 -0.228330E-06 0.798E-04 2.58 11.3 T 6 -144.2854948 -0.739644E-08 0.273E-04 2.58 33.0 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.065 sec * total energy : -142.3638615 Eh change -0.1490589E-04 Eh gradient norm : 0.0010276 Eh/α predicted -0.6412099E-05 ( -56.98%) displ. norm : 0.1965395 α lambda -0.1281854E-04 maximum displ.: 0.1044559 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.2855652 -0.144286E+03 0.132E-02 2.58 0.0 T 2 -144.2855649 0.270299E-06 0.127E-02 2.58 1.0 T 3 -144.2855653 -0.330580E-06 0.842E-03 2.58 1.1 T 4 -144.2855654 -0.117222E-06 0.226E-03 2.58 4.0 T 5 -144.2855655 -0.573593E-07 0.517E-04 2.58 17.4 T 6 -144.2855655 -0.306090E-08 0.199E-04 2.58 45.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.066 sec * total energy : -142.3638762 Eh change -0.1465355E-04 Eh gradient norm : 0.0006969 Eh/α predicted -0.6520375E-05 ( -55.50%) displ. norm : 0.1872402 α lambda -0.1091022E-04 maximum displ.: 0.1020654 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.2857327 -0.144286E+03 0.122E-02 2.58 0.0 T 2 -144.2857325 0.226148E-06 0.119E-02 2.58 1.0 T 3 -144.2857328 -0.301963E-06 0.775E-03 2.58 1.2 T 4 -144.2857329 -0.104233E-06 0.225E-03 2.58 4.0 T 5 -144.2857330 -0.400508E-07 0.796E-04 2.58 11.3 T 6 -144.2857330 -0.502806E-08 0.204E-04 2.58 44.1 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.067 sec * total energy : -142.3638888 Eh change -0.1263363E-04 Eh gradient norm : 0.0005633 Eh/α predicted -0.5543621E-05 ( -56.12%) displ. norm : 0.1798983 α lambda -0.1066808E-04 maximum displ.: 0.1002832 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.2861337 -0.144286E+03 0.114E-02 2.58 0.0 T 2 -144.2861329 0.717537E-06 0.119E-02 2.58 1.0 T 3 -144.2861338 -0.864401E-06 0.720E-03 2.58 1.3 T 4 -144.2861339 -0.509995E-07 0.475E-03 2.58 1.9 T 5 -144.2861340 -0.180952E-06 0.100E-03 2.58 9.0 T 6 -144.2861341 -0.165250E-07 0.237E-04 2.58 38.1 T 7 -144.2861341 0.136112E-08 0.253E-04 2.58 35.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.066 sec * total energy : -142.3639016 Eh change -0.1274601E-04 Eh gradient norm : 0.0007098 Eh/α predicted -0.5411834E-05 ( -57.54%) displ. norm : 0.1978158 α lambda -0.1191151E-04 maximum displ.: 0.1111670 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.2862565 -0.144286E+03 0.130E-02 2.58 0.0 T 2 -144.2862548 0.167620E-05 0.156E-02 2.58 1.0 T 3 -144.2862570 -0.220747E-05 0.738E-03 2.58 1.2 T 4 -144.2862568 0.152708E-06 0.584E-03 2.58 1.5 T 5 -144.2862572 -0.340666E-06 0.129E-03 2.58 7.0 T 6 -144.2862572 -0.282296E-07 0.278E-04 2.58 32.4 T 7 -144.2862572 0.237114E-08 0.301E-04 2.58 30.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.066 sec * total energy : -142.3639157 Eh change -0.1409534E-04 Eh gradient norm : 0.0007354 Eh/α predicted -0.6059498E-05 ( -57.01%) displ. norm : 0.2035616 α lambda -0.1142403E-04 maximum displ.: 0.1151098 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.2861315 -0.144286E+03 0.140E-02 2.58 0.0 T 2 -144.2861297 0.184098E-05 0.185E-02 2.58 1.0 T 3 -144.2861322 -0.248218E-05 0.690E-03 2.58 1.3 T 4 -144.2861321 0.110232E-06 0.429E-03 2.58 2.1 T 5 -144.2861323 -0.218981E-06 0.900E-04 2.58 10.0 T 6 -144.2861323 -0.794631E-08 0.274E-04 2.58 32.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.067 sec * total energy : -142.3639283 Eh change -0.1263577E-04 Eh gradient norm : 0.0006244 Eh/α predicted -0.5820329E-05 ( -53.94%) displ. norm : 0.1519484 α lambda -0.7174554E-05 maximum displ.: 0.0877434 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.2860173 -0.144286E+03 0.110E-02 2.58 0.0 T 2 -144.2860161 0.112891E-05 0.151E-02 2.58 1.0 T 3 -144.2860176 -0.150476E-05 0.521E-03 2.58 1.7 T 4 -144.2860176 0.268301E-07 0.266E-03 2.58 3.4 T 5 -144.2860177 -0.873569E-07 0.649E-04 2.58 13.9 T 6 -144.2860177 -0.393607E-08 0.201E-04 2.58 44.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.068 sec * total energy : -142.3639361 Eh change -0.7750192E-05 Eh gradient norm : 0.0003890 Eh/α predicted -0.3627449E-05 ( -53.20%) displ. norm : 0.0936239 α lambda -0.4467402E-05 maximum displ.: 0.0552128 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.2859852 -0.144286E+03 0.635E-03 2.58 0.0 T 2 -144.2859849 0.332676E-06 0.874E-03 2.58 1.0 T 3 -144.2859853 -0.446151E-06 0.304E-03 2.58 3.0 T 4 -144.2859853 -0.261230E-08 0.138E-03 2.58 6.5 T 5 -144.2859853 -0.159705E-07 0.612E-04 2.58 14.7 T 6 -144.2859853 -0.435222E-08 0.141E-04 2.58 64.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.066 sec * total energy : -142.3639413 Eh change -0.5275317E-05 Eh gradient norm : 0.0002919 Eh/α predicted -0.2246830E-05 ( -57.41%) displ. norm : 0.0906518 α lambda -0.4862890E-05 maximum displ.: 0.0528281 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.2859532 -0.144286E+03 0.541E-03 2.58 0.0 T 2 -144.2859530 0.210170E-06 0.665E-03 2.58 1.4 T 3 -144.2859533 -0.282006E-06 0.300E-03 2.58 3.0 T 4 -144.2859533 -0.107088E-07 0.178E-03 2.58 5.1 T 5 -144.2859533 -0.200177E-07 0.539E-04 2.58 16.7 T 6 -144.2859533 -0.239982E-08 0.108E-04 2.58 83.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.067 sec * total energy : -142.3639472 Eh change -0.5830382E-05 Eh gradient norm : 0.0003903 Eh/α predicted -0.2442303E-05 ( -58.11%) displ. norm : 0.1126014 α lambda -0.5711323E-05 maximum displ.: 0.0641883 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.2859170 -0.144286E+03 0.588E-03 2.58 0.0 T 2 -144.2859169 0.110009E-06 0.540E-03 2.58 1.7 T 3 -144.2859169 -0.808784E-07 0.439E-03 2.58 2.1 T 4 -144.2859170 -0.105978E-06 0.175E-03 2.58 5.1 T 5 -144.2859171 -0.328162E-07 0.704E-04 2.58 12.8 T 6 -144.2859171 -0.372805E-08 0.124E-04 2.58 72.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.068 sec * total energy : -142.3639536 Eh change -0.6443478E-05 Eh gradient norm : 0.0004895 Eh/α predicted -0.2873884E-05 ( -55.40%) displ. norm : 0.1155609 α lambda -0.4820176E-05 maximum displ.: 0.0664039 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.2859552 -0.144286E+03 0.577E-03 2.58 0.0 T 2 -144.2859552 0.730242E-08 0.444E-03 2.58 2.0 T 3 -144.2859551 0.996546E-07 0.515E-03 2.58 1.8 T 4 -144.2859552 -0.184525E-06 0.139E-03 2.58 6.5 T 5 -144.2859553 -0.220895E-07 0.923E-04 2.58 9.8 T 6 -144.2859553 -0.583765E-08 0.128E-04 2.58 70.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.066 sec * total energy : -142.3639588 Eh change -0.5227608E-05 Eh gradient norm : 0.0004043 Eh/α predicted -0.2425509E-05 ( -53.60%) displ. norm : 0.0927673 α lambda -0.3406413E-05 maximum displ.: 0.0547773 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.2860722 -0.144286E+03 0.463E-03 2.58 0.0 T 2 -144.2860723 -0.132858E-07 0.355E-03 2.58 2.5 T 3 -144.2860722 0.115727E-07 0.351E-03 2.58 2.6 T 4 -144.2860723 -0.458839E-07 0.102E-03 2.58 8.8 T 5 -144.2860723 -0.102657E-07 0.619E-04 2.58 14.6 T 6 -144.2860723 -0.286835E-08 0.838E-05 2.58 107.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.067 sec * total energy : -142.3639625 Eh change -0.3668731E-05 Eh gradient norm : 0.0002675 Eh/α predicted -0.1713198E-05 ( -53.30%) displ. norm : 0.0672124 α lambda -0.2359415E-05 maximum displ.: 0.0412567 α in ANC's #3, #1, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 39 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0161508 Eh -10.1348 kcal/mol total RMSD : 0.4777404 a0 0.2528 Å total power (kW/mol): -1.0872829 (step) -6.6076 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.417 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.379 sec ( 5.903%) ANC generation ... 0 min, 0.022 sec ( 0.350%) coordinate transformation ... 0 min, 0.005 sec ( 0.074%) single point calculation ... 0 min, 5.677 sec ( 88.468%) optimization log ... 0 min, 0.285 sec ( 4.434%) hessian update ... 0 min, 0.003 sec ( 0.050%) rational function ... 0 min, 0.009 sec ( 0.138%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.23234419381607 -3.24025004652923 2.14232748593664 C -3.61185264816230 -3.90686891170120 0.89975736047345 C -3.20990806011707 -5.36971504357834 0.96904417690635 N -3.69702361229782 -5.90786945080334 2.23690753352237 C -5.11615097171721 -6.25681147281974 2.15355843768358 C -5.71618234118781 -6.05375309323493 3.53847097015512 N -5.41499399741392 -4.70557135278989 4.00295050847231 Mo -3.51866832064764 -4.23338370810317 3.81030339521036 N -2.49306337787337 -5.69929353284564 4.55106265334996 C -1.79624187330598 -6.49318410368048 3.55019481443364 C -2.88056989925002 -7.06011139862703 2.63831552254444 H -1.19770269256265 -7.29886282026021 3.98019431594161 H -1.10728967881769 -5.86127260579266 2.96859504854267 H -3.48896408142044 -7.76155381016146 3.21568645607256 H -2.47161779993613 -7.59000406859870 1.76914592855104 H -6.79072584379402 -6.23848471799218 3.47846097837582 H -5.29935949311964 -6.79678761218571 4.23921474515305 H -5.61508440672392 -5.57608089550383 1.45862835250735 H -5.26032166142007 -7.28464003533835 1.79470506183771 H -3.12104454923934 -3.46967184953000 0.02734180433890 H -4.69639597720911 -3.81479771580486 0.73177740667872 H -2.11708530330285 -5.42722236501578 0.95709607622739 H -3.59884832044592 -5.93726777773001 0.11162643579489 C -3.58658100524876 -1.08872879308694 0.94418860639388 C -2.65642531620285 -1.91368535208453 1.86070395337692 C -2.48451772420195 -1.08166475059093 3.13276791452138 C -1.26376751711232 -2.05558683116467 1.18994116800667 C -0.25559323535273 -2.82206905085562 2.04610579875242 C 0.94552317155793 -3.34509426810044 1.24713362391933 C 0.61333623098120 -4.54313613539114 0.35798248666544 C 1.77771250580733 -4.84172934577675 -0.59562018105693 C 3.13161192236573 -4.53080471003604 0.05562021297668 C 3.05426052535579 -4.74631145835126 1.56322425326468 C 2.08332954390454 -3.74383830198892 2.20193339800036 C -6.19512828279192 -2.71229717075312 5.23325172052834 C -6.58995946084745 -4.03316944956874 4.56841758906568 C -7.25951014317965 -4.89521010955625 5.66096039205350 C -7.64139848187280 -3.72447298298960 3.46753788828535 C -7.14493485628332 -2.72346108723698 2.42519051784006 C -7.98377568207984 -2.65268647597296 1.13911214404390 C -9.46304910407724 -2.39060201731426 1.42492698310965 C -10.19935161883179 -2.00948470802081 0.13408859517983 C -9.63102974829672 -2.75568855262405 -1.08103835854506 C -9.05855874297184 -4.10313642756313 -0.65494737151216 C -7.84147393697713 -3.90427936053469 0.25692139455599 C -3.22575258918033 -5.40027182914847 6.87125663461904 C -2.31123979326051 -6.18041521047079 5.92077954861981 C -2.72596409231035 -7.66315874542980 6.04880277824368 C -0.83883298097206 -6.02870085554976 6.37983879898643 C -0.30682463165178 -4.59855872809623 6.26725247652014 C 1.22370207870155 -4.51388312273786 6.27224068356619 C 1.82167669691778 -5.02235326091658 7.58618077791673 C 3.34468561456070 -4.91147129812203 7.57407086360404 C 3.78174224383359 -3.47023467207101 7.33093948630962 C 3.19010052275845 -2.95512982376257 6.02266311975957 C 1.66855514392639 -3.06672293313369 6.04517791292583 H -4.59638364822958 -1.09367086685057 1.34898672654382 H -3.61895569100478 -1.45979721463247 -0.07604663110984 H -3.23881763384659 -0.06003915765957 0.90430135380601 H -2.01582280336462 -0.13469453325422 2.87582858697620 H -1.85439770764360 -1.58807439681865 3.85872833093578 H -3.46078051173047 -0.87020734494544 3.56451569859403 H -1.36787333976101 -2.55202570590181 0.22457409943658 H -0.88118330066201 -1.05441568205522 0.98687739084797 H -0.76831655831835 -3.66120456802535 2.54462265665188 H 0.12552710483115 -2.16191808947571 2.82703266217808 H 1.29251730437388 -2.53212975087709 0.60095905571847 H -0.28618672300975 -4.35794627307568 -0.23076855997277 H 0.42794060496614 -5.41193095964817 0.99450340968922 H 1.74080843657761 -5.89345812937809 -0.88830828552379 H 1.67276339173205 -4.24816921451732 -1.50630453584580 H 3.41512800668923 -3.49441060111963 -0.13867285260324 H 3.90690438924580 -5.16540374859301 -0.37801169703412 H 2.72617792122316 -5.77035828009130 1.75466268189010 H 4.04532320820909 -4.63579919252505 2.00730091740252 H 1.65853595791844 -4.18514996534274 3.10561398670260 H 2.62664817149938 -2.84569475482269 2.50121388696269 H -5.64818485102873 -2.90702665163734 6.15260592433227 H -5.58746840127042 -2.11181664390079 4.55971429946791 H -7.09406825915888 -2.15571754598489 5.48635444932343 H -7.97667140005258 -4.29171610124990 6.21065501172502 H -6.51210789427410 -5.25959582429215 6.36257351973071 H -7.79474203162496 -5.74746129086955 5.25161308830624 H -8.53116463632196 -3.33072896038563 3.95938722250793 H -7.93578777267314 -4.65023260965801 2.97306576594485 H -7.14054965456890 -1.72545608263438 2.86615951717432 H -6.11007473395461 -2.97611815415602 2.16624687076219 H -7.61027607143606 -1.79363164202680 0.56973606535688 H -9.56774256146148 -1.58454127869321 2.15331638520098 H -9.91336691391783 -3.28566948878437 1.85517831011909 H -10.11954738512122 -0.93359385459962 -0.03573033212259 H -11.26065226258581 -2.24053042497507 0.24779326429953 H -10.41325630062149 -2.89770603844113 -1.82920185379702 H -8.83872297064345 -2.16681873961775 -1.54844189773750 H -9.83547156063766 -4.66537283924144 -0.13310359656638 H -8.77116384060011 -4.68417103645133 -1.53402035406471 H -6.94394179732578 -3.80418465929392 -0.35884644293513 H -7.72476038250231 -4.79469394338619 0.87649316378837 H -3.30476713669240 -5.92680872745115 7.81957965151596 H -2.81972454046064 -4.41577896144293 7.06908903788812 H -4.22023596504688 -5.30427295323173 6.43327759828022 H -2.12454344471086 -8.32997811349222 5.43738808388216 H -2.60903272426690 -7.98122132809665 7.08158827634281 H -3.77284263553837 -7.78153039533136 5.77424971408708 H -0.77345218188098 -6.36895120503563 7.41342641811045 H -0.20541273239324 -6.68644460202422 5.78091401113174 H -0.67858979997690 -3.99584227860559 7.09687050219803 H -0.68371241913447 -4.15294963669284 5.33550366348413 H 1.61845579139808 -5.13024820404963 5.45576680449354 H 1.42441849323560 -4.43180353969802 8.41529684841583 H 1.54211305932491 -6.06413965685441 7.75065361205977 H 3.74844906196429 -5.26727075157661 8.52495013673462 H 3.74932383868043 -5.54852167877836 6.78318654258128 H 4.87226867474069 -3.41200876859240 7.29782109109292 H 3.44022613087818 -2.84210422849076 8.15752199384549 H 3.48472566408161 -1.91497554691992 5.86533555525510 H 3.58681695160325 -3.54388725614979 5.19220507884782 H 1.25913558778498 -2.69734778974544 5.10296374712940 H 1.27479604304288 -2.44003977060150 6.84873115150898 N -3.34264797735048 -3.01614519457310 5.03133891972150 N -3.11766238611900 -2.12382887548919 5.97161336741841 H -3.24623347081374 -2.43108120864877 6.93507774652607 H -3.46245293352433 -1.18021788086873 5.80298290516125 Bond Distances (Angstroems) --------------------------- N1-C2=1.4603 N1-Mo8=1.9623 N1-C25=1.4734 C2-N1=1.4603 C2-C3=1.5186 C2-H20=1.0923 C2-H21=1.1013 C3-C2=1.5186 C3-N4=1.4609 C3-H22=1.0944 C3-H23=1.0993 N4-C3=1.4609 N4-C5=1.4638 N4-Mo8=2.3046 N4-C11=1.4681 C5-N4=1.4638 C5-C6=1.5229 C5-H18=1.0933 C5-H19=1.0982 C6-C5=1.5229 C6-N7=1.4574 C6-Mo8=2.8665 C6-H16=1.0920 C6-H17=1.1031 N7-C6=1.4574 N7-Mo8=1.9637 N7-C36=1.4671 Mo8-N1=1.9623 Mo8-N4=2.3046 Mo8-C6=2.8665 Mo8-N7=1.9637 Mo8-N9=1.9364 Mo8-C10=2.8533 Mo8-N120=1.7331 N9-Mo8=1.9364 N9-C10=1.4552 N9-C47=1.4631 C10-Mo8=2.8533 C10-N9=1.4552 C10-C11=1.5260 C10-H12=1.0919 C10-H13=1.1010 C11-N4=1.4681 C11-C10=1.5260 C11-H14=1.0934 C11-H15=1.0970 H12-C10=1.0919 H13-C10=1.1010 H14-C11=1.0934 H15-C11=1.0970 H16-C6=1.0920 H17-C6=1.1031 H18-C5=1.0933 H19-C5=1.0982 H20-C2=1.0923 H21-C2=1.1013 H22-C3=1.0944 H23-C3=1.0993 C24-C25=1.5446 C24-H57=1.0879 C24-H58=1.0861 C24-H59=1.0866 C25-N1=1.4734 C25-C24=1.5446 C25-C26=1.5297 C25-C27=1.5523 C26-C25=1.5297 C26-H60=1.0874 C26-H61=1.0865 C26-H62=1.0882 C27-C25=1.5523 C27-C28=1.5287 C27-H63=1.0905 C27-H64=1.0908 C28-C27=1.5287 C28-C29=1.5345 C28-H65=1.1025 C28-H66=1.0913 C29-C28=1.5345 C29-C30=1.5285 C29-C34=1.5379 C29-H67=1.0949 C30-C29=1.5285 C30-C31=1.5344 C30-H68=1.0909 C30-H69=1.0929 C31-C30=1.5344 C31-C32=1.5342 C31-H70=1.0923 C31-H71=1.0921 C32-C31=1.5342 C32-C33=1.5249 C32-H72=1.0919 C32-H73=1.0917 C33-C32=1.5249 C33-C34=1.5348 C33-H74=1.0922 C33-H75=1.0916 C34-C29=1.5379 C34-C33=1.5348 C34-H76=1.0917 C34-H77=1.0915 C35-C36=1.5306 C35-H78=1.0873 C35-H79=1.0879 C35-H80=1.0872 C36-N7=1.4671 C36-C35=1.5306 C36-C37=1.5444 C36-C38=1.5533 C37-C36=1.5444 C37-H81=1.0866 C37-H82=1.0880 C37-H83=1.0864 C38-C36=1.5533 C38-C39=1.5281 C38-H84=1.0902 C38-H85=1.0900 C39-C38=1.5281 C39-C40=1.5371 C39-H86=1.0911 C39-H87=1.0963 C40-C39=1.5371 C40-C41=1.5293 C40-C45=1.5379 C40-H88=1.0962 C41-C40=1.5293 C41-C42=1.5342 C41-H89=1.0914 C41-H90=1.0904 C42-C41=1.5342 C42-C43=1.5350 C42-H91=1.0921 C42-H92=1.0921 C43-C42=1.5350 C43-C44=1.5248 C43-H93=1.0917 C43-H94=1.0922 C44-C43=1.5248 C44-C45=1.5337 C44-H95=1.0918 C44-H96=1.0922 C45-C40=1.5379 C45-C44=1.5337 C45-H97=1.0930 C45-H98=1.0910 C46-C47=1.5324 C46-H99=1.0876 C46-H100=1.0832 C46-H101=1.0909 C47-N9=1.4631 C47-C46=1.5324 C47-C48=1.5450 C47-C49=1.5498 C48-C47=1.5450 C48-H102=1.0864 C48-H103=1.0870 C48-H104=1.0887 C49-C47=1.5498 C49-C50=1.5300 C49-H105=1.0901 C49-H106=1.0920 C50-C49=1.5300 C50-C51=1.5329 C50-H107=1.0908 C50-H108=1.0994 C51-C50=1.5329 C51-C52=1.5305 C51-C56=1.5309 C51-H109=1.0965 C52-C51=1.5305 C52-C53=1.5271 C52-H110=1.0927 C52-H111=1.0911 C53-C52=1.5271 C53-C54=1.5255 C53-H112=1.0926 C53-H113=1.0932 C54-C53=1.5255 C54-C55=1.5254 C54-H114=1.0926 C54-H115=1.0929 C55-C54=1.5254 C55-C56=1.5258 C55-H116=1.0925 C55-H117=1.0926 C56-C51=1.5309 C56-C55=1.5258 C56-H118=1.0917 C56-H119=1.0925 H57-C24=1.0879 H58-C24=1.0861 H59-C24=1.0866 H60-C26=1.0874 H61-C26=1.0865 H62-C26=1.0882 H63-C27=1.0905 H64-C27=1.0908 H65-C28=1.1025 H66-C28=1.0913 H67-C29=1.0949 H68-C30=1.0909 H69-C30=1.0929 H70-C31=1.0923 H71-C31=1.0921 H72-C32=1.0919 H73-C32=1.0917 H74-C33=1.0922 H75-C33=1.0916 H76-C34=1.0917 H77-C34=1.0915 H78-C35=1.0873 H79-C35=1.0879 H80-C35=1.0872 H81-C37=1.0866 H82-C37=1.0880 H83-C37=1.0864 H84-C38=1.0902 H85-C38=1.0900 H86-C39=1.0911 H87-C39=1.0963 H88-C40=1.0962 H89-C41=1.0914 H90-C41=1.0904 H91-C42=1.0921 H92-C42=1.0921 H93-C43=1.0917 H94-C43=1.0922 H95-C44=1.0918 H96-C44=1.0922 H97-C45=1.0930 H98-C45=1.0910 H99-C46=1.0876 H100-C46=1.0832 H101-C46=1.0909 H102-C48=1.0864 H103-C48=1.0870 H104-C48=1.0887 H105-C49=1.0901 H106-C49=1.0920 H107-C50=1.0908 H108-C50=1.0994 H109-C51=1.0965 H110-C52=1.0927 H111-C52=1.0911 H112-C53=1.0926 H113-C53=1.0932 H114-C54=1.0926 H115-C54=1.0929 H116-C55=1.0925 H117-C55=1.0926 H118-C56=1.0917 H119-C56=1.0925 N120-Mo8=1.7331 N120-N121=1.3157 N121-N120=1.3157 N121-H122=1.0194 N121-H123=1.0187 H122-N121=1.0194 H123-N121=1.0187 C H Rav=1.0919 sigma=0.0039 Rmin=1.0832 Rmax=1.1031 75 C C Rav=1.5332 sigma=0.0081 Rmin=1.5186 Rmax=1.5533 36 N H Rav=1.0190 sigma=0.0004 Rmin=1.0187 Rmax=1.0194 2 N C Rav=1.4633 sigma=0.0053 Rmin=1.4552 Rmax=1.4734 9 N N Rav=1.3157 sigma=0.0000 Rmin=1.3157 Rmax=1.3157 1 Mo C Rav=2.8599 sigma=0.0066 Rmin=2.8533 Rmax=2.8665 2 Mo N Rav=1.9800 sigma=0.1838 Rmin=1.7331 Rmax=2.3046 5 selected bond angles (degree) -------------------- Mo8-N1-C2=117.02 C25-N1-C2=110.49 C25-N1-Mo8=132.47 C3-C2-N1=109.40 H20-C2-N1=112.34 H20-C2-C3=107.64 H21-C2-N1=110.34 H21-C2-C3=110.37 H21-C2-H20=106.69 N4-C3-C2=107.83 H22-C3-C2=108.33 H22-C3-N4=108.85 H23-C3-C2=111.60 H23-C3-N4=111.64 H23-C3-H22=108.52 C5-N4-C3=111.20 Mo8-N4-C3=107.40 Mo8-N4-C5=106.68 C11-N4-C3=109.94 C11-N4-C5=111.57 C11-N4-Mo8=109.91 C6-C5-N4=107.36 H18-C5-N4=109.28 H18-C5-C6=108.37 H19-C5-N4=111.65 H19-C5-C6=111.73 H19-C5-H18=108.37 N7-C6-C5=109.37 Mo8-C6-C5= 82.46 Mo8-C6-N7= 39.09 H16-C6-C5=108.37 H16-C6-N7=112.17 H16-C6-Mo8=150.12 H17-C6-C5=109.82 H17-C6-N7=110.03 H17-C6-Mo8= 94.46 H17-C6-H16=107.03 Mo8-N7-C6=113.00 C36-N7-C6=112.41 C36-N7-Mo8=134.51 N4-Mo8-N1= 78.39 C6-Mo8-N1=110.65 C6-Mo8-N4= 54.16 N7-Mo8-N1=110.24 N7-Mo8-N4= 79.49 N7-Mo8-C6= 27.91 N9-Mo8-N1=129.13 N9-Mo8-N4= 75.65 N9-Mo8-C6= 87.80 N9-Mo8-N7=106.97 C10-Mo8-N1=103.61 C10-Mo8-N4= 53.77 C10-Mo8-C6= 87.20 C10-Mo8-N7=113.67 C10-Mo8-N9= 27.82 N120-Mo8-N1=103.21 N120-Mo8-N4=177.67 N120-Mo8-C6=126.21 N120-Mo8-N7=101.41 N120-Mo8-N9=102.03 N120-Mo8-C10=124.00 C10-N9-Mo8=113.80 C47-N9-Mo8=132.29 C47-N9-C10=113.89 N9-C10-Mo8= 38.38 C11-C10-Mo8= 85.40 C11-C10-N9=105.87 H12-C10-Mo8=151.57 H12-C10-N9=113.21 H12-C10-C11=110.53 H13-C10-Mo8= 88.36 H13-C10-N9=110.48 H13-C10-C11=110.01 H13-C10-H12=106.77 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=319.46 C3-C2-N1-C25=137.97 H20-C2-N1-Mo8=199.98 H20-C2-N1-C25= 18.49 H21-C2-N1-Mo8= 81.07 H21-C2-N1-C25=259.58 N4-C3-C2-N1= 49.32 N4-C3-C2-H20=171.65 N4-C3-C2-H21=287.73 H22-C3-C2-N1=291.67 H22-C3-C2-H20= 54.01 H22-C3-C2-H21=170.08 H23-C3-C2-N1=172.27 H23-C3-C2-H20=294.60 H23-C3-C2-H21= 50.68 C5-N4-C3-C2= 80.90 C5-N4-C3-H22=198.21 C5-N4-C3-H23=317.98 Mo8-N4-C3-C2=324.53 Mo8-N4-C3-H22= 81.84 Mo8-N4-C3-H23=201.60 C11-N4-C3-C2=204.97 C11-N4-C3-H22=322.28 C11-N4-C3-H23= 82.05 C6-C5-N4-C3=210.90 C6-C5-N4-Mo8=327.72 C6-C5-N4-C11= 87.77 H18-C5-N4-C3=328.24 H18-C5-N4-Mo8= 85.06 H18-C5-N4-C11=205.11 H19-C5-N4-C3= 88.12 H19-C5-N4-Mo8=204.93 H19-C5-N4-C11=324.98 N7-C6-C5-N4= 53.31 N7-C6-C5-H18=295.37 N7-C6-C5-H19=176.04 Mo8-C6-C5-N4= 24.52 Mo8-C6-C5-H18=266.58 Mo8-C6-C5-H19=147.25 H16-C6-C5-N4=175.87 H16-C6-C5-H18= 57.94 H16-C6-C5-H19=298.61 H17-C6-C5-N4=292.46 H17-C6-C5-H18=174.53 H17-C6-C5-H19= 55.20 Mo8-N7-C6-C5=310.79 Mo8-N7-C6-H16=190.52 Mo8-N7-C6-H17= 71.50 C36-N7-C6-C5=133.53 C36-N7-C6-Mo8=182.75 C36-N7-C6-H16= 13.26 C36-N7-C6-H17=254.24 N4-Mo8-N1-C2= 15.40 N4-Mo8-N1-C25=197.29 C6-Mo8-N1-C2=331.14 C6-Mo8-N1-C25=153.04 N7-Mo8-N1-C2=301.32 N7-Mo8-N1-C25=123.22 N9-Mo8-N1-C2= 75.83 N9-Mo8-N1-C25=257.73 C10-Mo8-N1-C2= 63.29 C10-Mo8-N1-C25=245.19 N120-Mo8-N1-C2=193.67 N120-Mo8-N1-C25= 15.57 N1-Mo8-N4-C3= 12.49 N1-Mo8-N4-C5=253.18 N1-Mo8-N4-C11=132.07 C6-Mo8-N4-C3=138.83 C6-Mo8-N4-C5= 19.52 C6-Mo8-N4-C11=258.40 N7-Mo8-N4-C3=125.91 N7-Mo8-N4-C5= 6.60 N7-Mo8-N4-C11=245.48 N9-Mo8-N4-C3=236.64 N9-Mo8-N4-C5=117.33 N9-Mo8-N4-C11=356.21 C10-Mo8-N4-C3=255.86 C10-Mo8-N4-C5=136.55 C10-Mo8-N4-C11= 15.43 N120-Mo8-N4-C3=238.81 N120-Mo8-N4-C5=119.50 N120-Mo8-N4-C11=358.38 N1-Mo8-N7-C6= 96.13 N1-Mo8-N7-C36=272.57 N4-Mo8-N7-C6= 22.79 N4-Mo8-N7-C36=199.23 C6-Mo8-N7-C36=176.44 N9-Mo8-N7-C6=311.47 N9-Mo8-N7-C36=127.91 C10-Mo8-N7-C6=340.32 C10-Mo8-N7-C36=156.76 N120-Mo8-N7-C6=204.97 N120-Mo8-N7-C36= 21.42 C10-N9-Mo8-N1=333.11 C10-N9-Mo8-N4= 34.69 C10-N9-Mo8-C6= 88.18 C10-N9-Mo8-N7=108.72 C10-N9-Mo8-N120=214.78 C47-N9-Mo8-N1=154.85 C47-N9-Mo8-N4=216.43 C47-N9-Mo8-C6=269.92 C47-N9-Mo8-N7=290.46 C47-N9-Mo8-C10=181.74 C47-N9-Mo8-N120= 36.52 Mo8-C10-N9-C47=178.59 C11-C10-N9-Mo8=299.55 C11-C10-N9-C47=118.14 H12-C10-N9-Mo8=178.31 H12-C10-N9-C47=356.90 H13-C10-N9-Mo8= 58.62 H13-C10-N9-C47=237.21 CMA Distance (Angstroems) --------------------------- R(CMA): 2.6304 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 170 : : # electrons 268 : : 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 -144.2860723 -0.144286E+03 0.940E-05 2.58 0.0 T 2 -144.2860723 0.564285E-09 0.193E-04 2.58 46.7 T 3 -144.2860723 -0.769035E-09 0.345E-05 2.58 261.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7098131 -19.3150 ... ... ... ... 128 2.0000 -0.4141022 -11.2683 129 2.0000 -0.4116934 -11.2027 130 2.0000 -0.4112923 -11.1918 131 2.0000 -0.3921714 -10.6715 132 2.0000 -0.3777703 -10.2797 133 2.0000 -0.3698611 -10.0644 134 2.0000 -0.3665073 -9.9732 (HOMO) 135 -0.2716622 -7.3923 (LUMO) 136 -0.2619816 -7.1289 137 -0.2198141 -5.9814 138 -0.1919311 -5.2227 139 -0.0888781 -2.4185 ... ... ... 266 1.8466658 50.2503 ------------------------------------------------------------- HL-Gap 0.0948451 Eh 2.5809 eV Fermi-level -0.3190847 Eh -8.6827 eV SCC (total) 0 d, 0 h, 0 min, 0.114 sec SCC setup ... 0 min, 0.002 sec ( 2.101%) Dispersion ... 0 min, 0.002 sec ( 1.818%) classical contributions ... 0 min, 0.000 sec ( 0.230%) integral evaluation ... 0 min, 0.011 sec ( 9.996%) iterations ... 0 min, 0.029 sec ( 25.789%) molecular gradient ... 0 min, 0.068 sec ( 59.295%) printout ... 0 min, 0.001 sec ( 0.747%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.363962507031 Eh :: :: total w/o Gsasa/hb -142.326428632089 Eh :: :: gradient norm 0.000267597500 Eh/a0 :: :: HOMO-LUMO gap 2.580865599549 eV :: ::.................................................:: :: SCC energy -144.286072308256 Eh :: :: -> isotropic ES 0.117309039979 Eh :: :: -> anisotropic ES 0.029506260713 Eh :: :: -> anisotropic XC 0.086688730663 Eh :: :: -> dispersion -0.153426864713 Eh :: :: -> Gsolv -0.077320815228 Eh :: :: -> Gelec -0.039786940287 Eh :: :: -> Gsasa -0.042057754813 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.912577823166 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00027 estimated CPU time 46.47 min estimated wall time 5.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.75 16.49 19.91 24.70 27.47 28.76 eigval : 38.22 41.21 43.06 46.62 56.78 66.40 eigval : 72.02 77.46 88.90 92.33 101.66 110.57 eigval : 124.36 127.29 136.80 139.05 141.47 153.43 eigval : 160.27 166.33 173.53 178.74 186.32 189.95 eigval : 191.75 196.87 205.55 208.67 211.03 219.05 eigval : 223.67 226.89 233.73 233.86 237.61 246.43 eigval : 253.86 257.46 266.23 267.48 276.02 278.71 eigval : 306.76 313.53 316.45 319.14 329.07 331.98 eigval : 338.70 358.38 366.04 367.58 371.26 380.45 eigval : 388.08 390.06 398.62 407.93 412.62 419.80 eigval : 423.45 424.37 428.22 431.53 438.38 442.29 eigval : 451.60 459.35 466.05 471.48 474.83 484.65 eigval : 490.74 507.09 520.29 528.00 535.37 538.78 eigval : 545.92 557.38 566.82 573.92 579.27 584.02 eigval : 596.60 602.32 618.25 651.45 777.99 786.94 eigval : 793.44 794.50 801.53 804.06 809.46 813.98 eigval : 820.88 822.00 827.35 832.11 843.23 874.53 eigval : 877.60 896.36 902.14 908.26 913.19 918.80 eigval : 921.03 923.69 934.51 935.99 938.27 940.66 eigval : 945.82 948.48 950.40 951.76 954.53 956.49 eigval : 961.70 967.93 968.54 971.93 977.19 978.05 eigval : 981.53 985.06 988.69 991.18 996.08 998.99 eigval : 1001.28 1015.27 1021.56 1024.22 1037.70 1043.26 eigval : 1048.91 1054.20 1062.80 1072.25 1073.93 1077.43 eigval : 1088.14 1088.32 1089.59 1092.59 1098.16 1101.29 eigval : 1104.19 1105.08 1106.85 1112.12 1113.06 1117.31 eigval : 1117.98 1123.45 1128.68 1130.79 1137.59 1139.81 eigval : 1141.97 1144.53 1147.28 1153.73 1158.44 1158.91 eigval : 1159.47 1168.11 1170.30 1173.39 1181.40 1187.96 eigval : 1194.82 1196.96 1198.14 1201.75 1206.39 1208.58 eigval : 1218.36 1219.47 1221.60 1227.04 1227.52 1228.78 eigval : 1233.72 1235.88 1242.07 1246.01 1250.24 1251.83 eigval : 1252.54 1252.89 1255.74 1261.67 1262.84 1269.73 eigval : 1275.60 1276.72 1283.06 1287.43 1295.61 1296.08 eigval : 1302.39 1305.70 1313.90 1314.47 1318.01 1318.93 eigval : 1320.57 1324.19 1331.09 1338.08 1339.06 1339.95 eigval : 1340.32 1344.10 1344.75 1346.74 1349.60 1351.15 eigval : 1351.27 1354.68 1355.47 1357.50 1360.32 1361.41 eigval : 1362.06 1363.67 1365.08 1367.31 1368.59 1387.90 eigval : 1389.35 1391.63 1409.48 1411.81 1413.97 1445.86 eigval : 1455.91 1456.10 1458.60 1461.72 1464.23 1470.82 eigval : 1471.59 1474.96 1477.10 1478.73 1479.92 1482.63 eigval : 1484.80 1485.67 1486.69 1486.96 1488.06 1488.52 eigval : 1488.85 1489.43 1489.93 1491.20 1491.54 1494.07 eigval : 1495.58 1496.21 1498.65 1499.70 1500.92 1503.10 eigval : 1503.66 1504.16 1505.82 1506.49 1506.79 1512.91 eigval : 1514.92 1515.35 1516.27 1517.22 2822.59 2834.63 eigval : 2843.49 2850.60 2879.02 2890.95 2902.34 2911.50 eigval : 2913.45 2915.51 2926.70 2933.38 2948.23 2949.07 eigval : 2952.56 2954.46 2957.17 2958.13 2958.92 2960.65 eigval : 2960.81 2964.61 2965.08 2965.80 2966.91 2967.17 eigval : 2967.41 2968.37 2969.94 2970.56 2971.35 2971.94 eigval : 2973.27 2974.18 2975.16 2975.39 2975.73 2976.50 eigval : 2976.68 2977.34 2978.69 2980.36 2980.84 2981.47 eigval : 2982.99 2984.73 2985.20 2986.11 2986.65 2987.60 eigval : 2988.14 2988.43 2989.13 2991.64 2994.96 2997.32 eigval : 2998.22 3002.74 3010.32 3013.76 3017.54 3023.76 eigval : 3027.17 3028.56 3029.01 3030.66 3033.48 3035.74 eigval : 3037.54 3038.73 3038.98 3048.92 3049.51 3051.57 eigval : 3080.80 3256.51 3283.08 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7098132 -19.3150 ... ... ... ... 122 2.0000 -0.4230626 -11.5121 123 2.0000 -0.4216599 -11.4739 124 2.0000 -0.4194399 -11.4135 125 2.0000 -0.4181581 -11.3787 126 2.0000 -0.4164577 -11.3324 127 2.0000 -0.4156193 -11.3096 128 2.0000 -0.4141023 -11.2683 129 2.0000 -0.4116934 -11.2027 130 2.0000 -0.4112924 -11.1918 131 2.0000 -0.3921715 -10.6715 132 2.0000 -0.3777704 -10.2797 133 2.0000 -0.3698612 -10.0644 134 2.0000 -0.3665073 -9.9732 (HOMO) 135 -0.2716623 -7.3923 (LUMO) 136 -0.2619817 -7.1289 137 -0.2198143 -5.9815 138 -0.1919313 -5.2227 139 -0.0888783 -2.4185 140 -0.0504703 -1.3734 141 -0.0089547 -0.2437 142 -0.0032198 -0.0876 143 -0.0004187 -0.0114 144 0.0071200 0.1937 145 0.0151389 0.4119 ... ... ... 266 1.8466656 50.2503 ------------------------------------------------------------- HL-Gap 0.0948450 Eh 2.5809 eV Fermi-level -0.3190848 Eh -8.6827 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.270 26.992 7.716 2 6 C 3.874 0.014 20.288 6.405 3 6 C 3.807 -0.004 20.639 6.467 4 7 N 3.498 -0.117 23.540 7.206 5 6 C 3.805 -0.006 20.688 6.475 6 6 C 3.928 0.011 20.321 6.406 7 7 N 2.675 -0.253 26.564 7.655 8 42 Mo 4.901 0.529 362.205 39.143 9 7 N 2.682 -0.263 26.823 7.692 10 6 C 3.942 0.017 20.231 6.392 11 6 C 3.794 -0.006 20.687 6.477 12 1 H 0.924 0.057 2.236 2.339 13 1 H 0.923 0.054 2.274 2.358 14 1 H 0.924 0.072 2.069 2.249 15 1 H 0.924 0.052 2.293 2.368 16 1 H 0.924 0.059 2.217 2.328 17 1 H 0.923 0.051 2.304 2.374 18 1 H 0.924 0.075 2.032 2.229 19 1 H 0.923 0.051 2.313 2.378 20 1 H 0.924 0.052 2.297 2.370 21 1 H 0.923 0.047 2.362 2.403 22 1 H 0.924 0.071 2.072 2.251 23 1 H 0.923 0.048 2.345 2.395 24 6 C 3.760 -0.120 22.855 6.815 25 6 C 3.863 0.088 19.083 6.212 26 6 C 3.765 -0.131 23.052 6.843 27 6 C 3.806 -0.072 21.875 6.658 28 6 C 3.802 -0.058 21.620 6.620 29 6 C 3.853 -0.020 20.893 6.501 30 6 C 3.806 -0.055 21.563 6.611 31 6 C 3.803 -0.057 21.589 6.615 32 6 C 3.803 -0.056 21.583 6.614 33 6 C 3.803 -0.054 21.551 6.609 34 6 C 3.807 -0.062 21.685 6.629 35 6 C 3.763 -0.128 22.998 6.836 36 6 C 3.856 0.087 19.112 6.217 37 6 C 3.759 -0.121 22.865 6.817 38 6 C 3.805 -0.072 21.873 6.658 39 6 C 3.801 -0.064 21.724 6.636 40 6 C 3.852 -0.019 20.875 6.498 41 6 C 3.805 -0.061 21.673 6.627 42 6 C 3.803 -0.057 21.589 6.615 43 6 C 3.803 -0.056 21.575 6.613 44 6 C 3.803 -0.056 21.573 6.613 45 6 C 3.805 -0.058 21.607 6.617 46 6 C 3.767 -0.129 23.012 6.837 47 6 C 3.867 0.090 19.058 6.208 48 6 C 3.759 -0.115 22.759 6.801 49 6 C 3.805 -0.071 21.850 6.655 50 6 C 3.803 -0.064 21.724 6.636 51 6 C 3.854 -0.018 20.855 6.495 52 6 C 3.808 -0.062 21.685 6.629 53 6 C 3.805 -0.055 21.562 6.611 54 6 C 3.805 -0.056 21.583 6.614 55 6 C 3.805 -0.056 21.574 6.612 56 6 C 3.809 -0.063 21.702 6.631 57 1 H 0.925 0.052 2.290 2.367 58 1 H 0.925 0.039 2.457 2.451 59 1 H 0.925 0.049 2.333 2.388 60 1 H 0.925 0.062 2.171 2.304 61 1 H 0.925 0.075 2.031 2.228 62 1 H 0.925 0.059 2.207 2.323 63 1 H 0.924 0.039 2.467 2.456 64 1 H 0.924 0.045 2.381 2.413 65 1 H 0.923 0.049 2.336 2.390 66 1 H 0.924 0.044 2.401 2.423 67 1 H 0.924 0.036 2.500 2.473 68 1 H 0.924 0.028 2.622 2.532 69 1 H 0.924 0.029 2.607 2.525 70 1 H 0.924 0.027 2.635 2.538 71 1 H 0.924 0.026 2.648 2.545 72 1 H 0.924 0.030 2.591 2.517 73 1 H 0.924 0.023 2.687 2.564 74 1 H 0.924 0.031 2.566 2.505 75 1 H 0.924 0.025 2.662 2.551 76 1 H 0.924 0.037 2.495 2.470 77 1 H 0.924 0.030 2.593 2.518 78 1 H 0.925 0.058 2.221 2.331 79 1 H 0.925 0.069 2.095 2.263 80 1 H 0.925 0.063 2.160 2.298 81 1 H 0.925 0.052 2.301 2.372 82 1 H 0.925 0.049 2.334 2.389 83 1 H 0.925 0.042 2.428 2.437 84 1 H 0.924 0.046 2.367 2.406 85 1 H 0.925 0.040 2.451 2.448 86 1 H 0.924 0.041 2.440 2.443 87 1 H 0.924 0.051 2.305 2.374 88 1 H 0.924 0.032 2.552 2.498 89 1 H 0.924 0.030 2.579 2.512 90 1 H 0.924 0.036 2.500 2.473 91 1 H 0.924 0.025 2.655 2.548 92 1 H 0.924 0.025 2.666 2.553 93 1 H 0.924 0.022 2.698 2.569 94 1 H 0.924 0.030 2.592 2.518 95 1 H 0.924 0.032 2.556 2.500 96 1 H 0.924 0.025 2.662 2.552 97 1 H 0.924 0.023 2.686 2.563 98 1 H 0.924 0.031 2.571 2.508 99 1 H 0.925 0.062 2.178 2.308 100 1 H 0.925 0.064 2.157 2.297 101 1 H 0.924 0.075 2.035 2.231 102 1 H 0.925 0.041 2.435 2.440 103 1 H 0.925 0.049 2.338 2.391 104 1 H 0.925 0.047 2.360 2.403 105 1 H 0.925 0.046 2.368 2.407 106 1 H 0.924 0.039 2.466 2.456 107 1 H 0.924 0.041 2.438 2.442 108 1 H 0.923 0.053 2.281 2.362 109 1 H 0.924 0.029 2.598 2.521 110 1 H 0.924 0.033 2.538 2.492 111 1 H 0.924 0.031 2.572 2.508 112 1 H 0.924 0.023 2.687 2.563 113 1 H 0.924 0.028 2.613 2.528 114 1 H 0.924 0.021 2.712 2.576 115 1 H 0.924 0.030 2.589 2.516 116 1 H 0.924 0.026 2.649 2.545 117 1 H 0.924 0.032 2.564 2.504 118 1 H 0.924 0.032 2.554 2.499 119 1 H 0.924 0.035 2.523 2.484 120 7 N 1.837 -0.250 27.364 7.752 121 7 N 2.729 -0.123 23.681 7.228 122 1 H 0.860 0.170 1.276 1.769 123 1 H 0.860 0.173 1.254 1.754 Mol. C6AA /au·bohr⁶ : 121073.076657 Mol. C8AA /au·bohr⁸ : 2973748.362990 Mol. α(0) /au : 527.293184 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 3.328 -- 8 Mo 1.076 2 C 0.997 25 C 0.971 2 6 C 3.987 -- 1 N 0.997 3 C 0.989 20 H 0.952 21 H 0.934 3 6 C 3.973 -- 2 C 0.989 4 N 0.975 23 H 0.965 22 H 0.948 4 7 N 3.424 -- 3 C 0.975 11 C 0.974 5 C 0.972 8 Mo 0.350 5 6 C 3.971 -- 6 C 0.987 4 N 0.972 19 H 0.965 18 H 0.947 6 6 C 3.985 -- 7 N 0.996 5 C 0.987 16 H 0.953 17 H 0.932 7 7 N 3.348 -- 8 Mo 1.110 6 C 0.996 36 C 0.975 8 42 Mo 7.215 -- 120 N 2.010 7 N 1.110 9 N 1.094 1 N 1.076 4 N 0.350 121 N 0.278 9 7 N 3.358 -- 8 Mo 1.094 10 C 0.999 47 C 0.977 10 6 C 3.987 -- 9 N 0.999 11 C 0.983 12 H 0.953 13 H 0.926 11 6 C 3.972 -- 10 C 0.983 4 N 0.974 15 H 0.965 14 H 0.955 12 1 H 0.996 -- 10 C 0.953 13 1 H 0.996 -- 10 C 0.926 14 1 H 0.994 -- 11 C 0.955 15 1 H 0.996 -- 11 C 0.965 16 1 H 0.996 -- 6 C 0.953 17 1 H 0.996 -- 6 C 0.932 18 1 H 0.994 -- 5 C 0.947 19 1 H 0.996 -- 5 C 0.965 20 1 H 0.997 -- 2 C 0.952 21 1 H 0.997 -- 2 C 0.934 22 1 H 0.994 -- 3 C 0.948 23 1 H 0.996 -- 3 C 0.965 24 6 C 3.991 -- 59 H 0.983 58 H 0.981 25 C 0.981 57 H 0.978 25 6 C 3.977 -- 26 C 0.987 24 C 0.981 1 N 0.971 27 C 0.962 26 6 C 3.991 -- 25 C 0.987 60 H 0.980 62 H 0.962 61 H 0.948 27 6 C 3.991 -- 28 C 1.008 64 H 0.973 63 H 0.962 25 C 0.962 28 6 C 3.993 -- 27 C 1.008 29 C 0.994 66 H 0.972 65 H 0.922 29 6 C 3.994 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.967 30 6 C 3.997 -- 31 C 1.004 29 C 1.000 69 H 0.975 68 H 0.972 31 6 C 3.997 -- 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 0.979 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.975 35 6 C 3.992 -- 36 C 0.986 80 H 0.980 78 H 0.967 79 H 0.947 36 6 C 3.976 -- 35 C 0.986 37 C 0.979 7 N 0.975 38 C 0.961 37 6 C 3.991 -- 81 H 0.983 83 H 0.981 36 C 0.979 82 H 0.976 38 6 C 3.992 -- 39 C 1.009 84 H 0.973 85 H 0.961 36 C 0.961 39 6 C 3.995 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.940 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.969 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.997 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.997 -- 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 0.995 97 H 0.979 98 H 0.970 46 6 C 3.991 -- 47 C 0.985 99 H 0.981 100 H 0.957 101 H 0.938 47 6 C 3.976 -- 46 C 0.985 48 C 0.977 9 N 0.977 49 C 0.962 48 6 C 3.991 -- 103 H 0.982 102 H 0.978 47 C 0.977 104 H 0.976 49 6 C 3.991 -- 50 C 1.007 105 H 0.973 106 H 0.969 47 C 0.962 50 6 C 3.993 -- 49 C 1.007 51 C 0.994 107 H 0.972 108 H 0.937 51 6 C 3.994 -- 52 C 0.997 56 C 0.996 50 C 0.994 109 H 0.965 52 6 C 3.996 -- 53 C 1.008 51 C 0.997 110 H 0.976 111 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 1.008 116 H 0.978 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.973 57 1 H 0.997 -- 24 C 0.978 58 1 H 0.998 -- 24 C 0.981 59 1 H 0.997 -- 24 C 0.983 60 1 H 0.995 -- 26 C 0.980 61 1 H 0.993 -- 26 C 0.948 62 1 H 0.996 -- 26 C 0.962 63 1 H 0.998 -- 27 C 0.962 64 1 H 0.997 -- 27 C 0.973 65 1 H 0.997 -- 28 C 0.922 66 1 H 0.998 -- 28 C 0.972 67 1 H 0.997 -- 29 C 0.967 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.975 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 0.979 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.975 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.967 79 1 H 0.994 -- 35 C 0.947 80 1 H 0.996 -- 35 C 0.980 81 1 H 0.997 -- 37 C 0.983 82 1 H 0.997 -- 37 C 0.976 83 1 H 0.998 -- 37 C 0.981 84 1 H 0.997 -- 38 C 0.973 85 1 H 0.998 -- 38 C 0.961 86 1 H 0.998 -- 39 C 0.975 87 1 H 0.996 -- 39 C 0.940 88 1 H 0.998 -- 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 0.981 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 0.970 99 1 H 0.996 -- 46 C 0.981 100 1 H 0.995 -- 46 C 0.957 101 1 H 0.993 -- 46 C 0.938 102 1 H 0.998 -- 48 C 0.978 103 1 H 0.997 -- 48 C 0.982 104 1 H 0.997 -- 48 C 0.976 105 1 H 0.997 -- 49 C 0.973 106 1 H 0.998 -- 49 C 0.969 107 1 H 0.998 -- 50 C 0.972 108 1 H 0.996 -- 50 C 0.937 109 1 H 0.999 -- 51 C 0.965 110 1 H 0.999 -- 52 C 0.976 111 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 0.977 118 1 H 0.999 -- 56 C 0.973 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.398 -- 8 Mo 2.010 121 N 1.194 121 7 N 3.342 -- 120 N 1.194 123 H 0.919 122 H 0.914 8 Mo 0.278 122 1 H 0.970 -- 121 N 0.914 123 1 H 0.969 -- 121 N 0.919 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.911 -8.243 7.204 full: -6.943 -8.911 6.574 33.220 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -19.264 85.755 22.985 -76.972 -83.691 -3.721 q+dip: -20.336 92.070 37.692 -72.044 -82.107 -17.356 full: -19.923 91.654 37.172 -71.409 -81.818 -17.250 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 726.0301456 center of mass at/Å : -2.8972920 -4.1089024 3.3431547 moments of inertia/u·Å² : 0.4959206E+04 0.1193209E+05 0.1390356E+05 rotational constants/cm⁻¹ : 0.3399260E-02 0.1412798E-02 0.1212469E-02 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4602699 2 6 C 3 6 C 1.5186439 3 6 C 4 7 N 1.4609482 4 7 N 5 6 C 1.4637727 5 6 C 6 6 C 1.5229096 6 6 C 7 7 N 1.4574121 1 7 N 8 42 Mo 1.9622539 7 7 N 8 42 Mo 1.9637021 (max) 8 42 Mo 9 7 N 1.9363579 9 7 N 10 6 C 1.4551836 4 7 N 11 6 C 1.4681236 10 6 C 11 6 C 1.5260072 10 6 C 12 1 H 1.0919099 10 6 C 13 1 H 1.1010113 11 6 C 14 1 H 1.0933994 11 6 C 15 1 H 1.0970342 6 6 C 16 1 H 1.0919574 6 6 C 17 1 H 1.1031245 5 6 C 18 1 H 1.0932780 5 6 C 19 1 H 1.0981770 2 6 C 20 1 H 1.0923108 2 6 C 21 1 H 1.1013305 3 6 C 22 1 H 1.0944001 3 6 C 23 1 H 1.0993435 1 7 N 25 6 C 1.4733529 25 6 C 26 6 C 1.5296920 27 6 C 28 6 C 1.5287016 28 6 C 29 6 C 1.5344683 29 6 C 30 6 C 1.5284772 30 6 C 31 6 C 1.5343691 31 6 C 32 6 C 1.5342204 32 6 C 33 6 C 1.5248924 29 6 C 34 6 C 1.5379347 33 6 C 34 6 C 1.5347994 7 7 N 36 6 C 1.4671133 35 6 C 36 6 C 1.5305555 38 6 C 39 6 C 1.5280672 39 6 C 40 6 C 1.5370950 40 6 C 41 6 C 1.5292576 41 6 C 42 6 C 1.5341630 42 6 C 43 6 C 1.5350387 43 6 C 44 6 C 1.5247599 40 6 C 45 6 C 1.5378542 44 6 C 45 6 C 1.5337355 9 7 N 47 6 C 1.4631004 46 6 C 47 6 C 1.5324374 49 6 C 50 6 C 1.5300377 50 6 C 51 6 C 1.5328755 51 6 C 52 6 C 1.5305406 52 6 C 53 6 C 1.5270881 53 6 C 54 6 C 1.5255474 54 6 C 55 6 C 1.5254378 51 6 C 56 6 C 1.5309229 55 6 C 56 6 C 1.5257984 24 6 C 57 1 H 1.0879281 24 6 C 58 1 H 1.0861032 24 6 C 59 1 H 1.0866154 26 6 C 60 1 H 1.0874031 26 6 C 61 1 H 1.0865177 26 6 C 62 1 H 1.0882140 27 6 C 63 1 H 1.0905152 27 6 C 64 1 H 1.0908481 28 6 C 65 1 H 1.1025212 28 6 C 66 1 H 1.0912832 29 6 C 67 1 H 1.0949238 30 6 C 68 1 H 1.0909009 30 6 C 69 1 H 1.0928564 31 6 C 70 1 H 1.0923195 31 6 C 71 1 H 1.0920962 32 6 C 72 1 H 1.0918993 32 6 C 73 1 H 1.0917102 33 6 C 74 1 H 1.0922266 33 6 C 75 1 H 1.0916146 34 6 C 76 1 H 1.0917163 34 6 C 77 1 H 1.0915246 35 6 C 78 1 H 1.0873266 35 6 C 79 1 H 1.0878788 35 6 C 80 1 H 1.0871684 37 6 C 81 1 H 1.0865955 37 6 C 82 1 H 1.0879560 37 6 C 83 1 H 1.0864487 38 6 C 84 1 H 1.0902450 38 6 C 85 1 H 1.0900453 39 6 C 86 1 H 1.0910944 39 6 C 87 1 H 1.0962769 40 6 C 88 1 H 1.0962055 41 6 C 89 1 H 1.0914422 41 6 C 90 1 H 1.0904349 42 6 C 91 1 H 1.0921303 42 6 C 92 1 H 1.0920944 43 6 C 93 1 H 1.0916942 43 6 C 94 1 H 1.0922381 44 6 C 95 1 H 1.0917987 44 6 C 96 1 H 1.0922301 45 6 C 97 1 H 1.0930476 45 6 C 98 1 H 1.0910223 46 6 C 99 1 H 1.0875666 46 6 C 100 1 H 1.0831541 46 6 C 101 1 H 1.0908890 48 6 C 102 1 H 1.0863623 48 6 C 103 1 H 1.0869604 48 6 C 104 1 H 1.0887360 49 6 C 105 1 H 1.0901140 49 6 C 106 1 H 1.0920436 50 6 C 107 1 H 1.0907533 50 6 C 108 1 H 1.0994398 51 6 C 109 1 H 1.0965246 52 6 C 110 1 H 1.0927016 52 6 C 111 1 H 1.0911124 53 6 C 112 1 H 1.0926069 53 6 C 113 1 H 1.0931896 54 6 C 114 1 H 1.0925819 54 6 C 115 1 H 1.0928952 55 6 C 116 1 H 1.0924638 55 6 C 117 1 H 1.0925566 56 6 C 118 1 H 1.0917097 56 6 C 119 1 H 1.0924633 8 42 Mo 120 7 N 1.7330843 120 7 N 121 7 N 1.3156608 121 7 N 122 1 H 1.0194108 121 7 N 123 1 H 1.0186848 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0918828 1.1031245 1.0831541 6 C 6 C 30 1.5302109 1.5379347 1.5186439 1 H 7 N 2 1.0190478 1.0194108 1.0186848 6 C 7 N 9 1.4632530 1.4733529 1.4551836 7 N 7 N 1 1.3156608 1.3156608 1.3156608 7 N 42 Mo 4 1.8988495 1.9637021 1.7330843 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.75 16.49 19.91 24.70 27.47 28.76 eigval : 38.22 41.21 43.06 46.62 56.78 66.40 eigval : 72.02 77.46 88.90 92.33 101.66 110.57 eigval : 124.36 127.29 136.80 139.05 141.47 153.43 eigval : 160.27 166.33 173.53 178.74 186.32 189.95 eigval : 191.75 196.87 205.55 208.67 211.03 219.05 eigval : 223.67 226.89 233.73 233.86 237.61 246.43 eigval : 253.86 257.46 266.23 267.48 276.02 278.71 eigval : 306.76 313.53 316.45 319.14 329.07 331.98 eigval : 338.70 358.38 366.04 367.58 371.26 380.45 eigval : 388.08 390.06 398.62 407.93 412.62 419.80 eigval : 423.45 424.37 428.22 431.53 438.38 442.29 eigval : 451.60 459.35 466.05 471.48 474.83 484.65 eigval : 490.74 507.09 520.29 528.00 535.37 538.78 eigval : 545.92 557.38 566.82 573.92 579.27 584.02 eigval : 596.60 602.32 618.25 651.45 777.99 786.94 eigval : 793.44 794.50 801.53 804.06 809.46 813.98 eigval : 820.88 822.00 827.35 832.11 843.23 874.53 eigval : 877.60 896.36 902.14 908.26 913.19 918.80 eigval : 921.03 923.69 934.51 935.99 938.27 940.66 eigval : 945.82 948.48 950.40 951.76 954.53 956.49 eigval : 961.70 967.93 968.54 971.93 977.19 978.05 eigval : 981.53 985.06 988.69 991.18 996.08 998.99 eigval : 1001.28 1015.27 1021.56 1024.22 1037.70 1043.26 eigval : 1048.91 1054.20 1062.80 1072.25 1073.93 1077.43 eigval : 1088.14 1088.32 1089.59 1092.59 1098.16 1101.29 eigval : 1104.19 1105.08 1106.85 1112.12 1113.06 1117.31 eigval : 1117.98 1123.45 1128.68 1130.79 1137.59 1139.81 eigval : 1141.97 1144.53 1147.28 1153.73 1158.44 1158.91 eigval : 1159.47 1168.11 1170.30 1173.39 1181.40 1187.96 eigval : 1194.82 1196.96 1198.14 1201.75 1206.39 1208.58 eigval : 1218.36 1219.47 1221.60 1227.04 1227.52 1228.78 eigval : 1233.72 1235.88 1242.07 1246.01 1250.24 1251.83 eigval : 1252.54 1252.89 1255.74 1261.67 1262.84 1269.73 eigval : 1275.60 1276.72 1283.06 1287.43 1295.61 1296.08 eigval : 1302.39 1305.70 1313.90 1314.47 1318.01 1318.93 eigval : 1320.57 1324.19 1331.09 1338.08 1339.06 1339.95 eigval : 1340.32 1344.10 1344.75 1346.74 1349.60 1351.15 eigval : 1351.27 1354.68 1355.47 1357.50 1360.32 1361.41 eigval : 1362.06 1363.67 1365.08 1367.31 1368.59 1387.90 eigval : 1389.35 1391.63 1409.48 1411.81 1413.97 1445.86 eigval : 1455.91 1456.10 1458.60 1461.72 1464.23 1470.82 eigval : 1471.59 1474.96 1477.10 1478.73 1479.92 1482.63 eigval : 1484.80 1485.67 1486.69 1486.96 1488.06 1488.52 eigval : 1488.85 1489.43 1489.93 1491.20 1491.54 1494.07 eigval : 1495.58 1496.21 1498.65 1499.70 1500.92 1503.10 eigval : 1503.66 1504.16 1505.82 1506.49 1506.79 1512.91 eigval : 1514.92 1515.35 1516.27 1517.22 2822.59 2834.63 eigval : 2843.49 2850.60 2879.02 2890.95 2902.34 2911.50 eigval : 2913.45 2915.51 2926.70 2933.38 2948.23 2949.07 eigval : 2952.56 2954.46 2957.17 2958.13 2958.92 2960.65 eigval : 2960.81 2964.61 2965.08 2965.80 2966.91 2967.17 eigval : 2967.41 2968.37 2969.94 2970.56 2971.35 2971.94 eigval : 2973.27 2974.18 2975.16 2975.39 2975.73 2976.50 eigval : 2976.68 2977.34 2978.69 2980.36 2980.84 2981.47 eigval : 2982.99 2984.73 2985.20 2986.11 2986.65 2987.60 eigval : 2988.14 2988.43 2989.13 2991.64 2994.96 2997.32 eigval : 2998.22 3002.74 3010.32 3013.76 3017.54 3023.76 eigval : 3027.17 3028.56 3029.01 3030.66 3033.48 3035.74 eigval : 3037.54 3038.73 3038.98 3048.92 3049.51 3051.57 eigval : 3080.80 3256.51 3283.08 reduced masses (amu) 1: 13.59 2: 20.59 3: 15.40 4: 13.40 5: 18.81 6: 17.00 7: 12.33 8: 16.53 9: 11.01 10: 11.17 11: 10.69 12: 12.69 13: 9.00 14: 12.38 15: 12.15 16: 14.09 17: 8.92 18: 10.87 19: 9.78 20: 9.88 21: 11.37 22: 9.87 23: 12.38 24: 10.72 25: 13.38 26: 12.73 27: 16.58 28: 9.68 29: 14.59 30: 10.43 31: 13.49 32: 15.06 33: 13.55 34: 8.46 35: 14.00 36: 9.87 37: 8.55 38: 8.09 39: 8.93 40: 11.16 41: 9.60 42: 9.56 43: 9.14 44: 10.91 45: 10.88 46: 18.24 47: 9.98 48: 17.93 49: 15.77 50: 6.98 51: 7.28 52: 8.39 53: 16.64 54: 6.63 55: 13.15 56: 11.21 57: 8.29 58: 10.99 59: 9.19 60: 9.26 61: 8.46 62: 8.25 63: 5.76 64: 10.76 65: 10.34 66: 8.31 67: 14.37 68: 9.34 69: 8.32 70: 9.87 71: 8.80 72: 8.79 73: 8.44 74: 9.45 75: 11.24 76: 9.75 77: 8.64 78: 10.15 79: 11.20 80: 10.06 81: 10.15 82: 10.62 83: 9.13 84: 8.66 85: 9.13 86: 9.57 87: 8.74 88: 9.24 89: 8.83 90: 8.55 91: 10.93 92: 10.87 93: 7.61 94: 8.93 95: 7.78 96: 9.01 97: 9.24 98: 7.77 99: 8.55 100: 33.65 101: 6.93 102: 3.86 103: 3.54 104: 3.68 105: 6.72 106: 3.49 107: 8.76 108: 6.61 109: 4.56 110: 6.28 111: 8.02 112: 6.53 113: 7.53 114: 6.55 115: 6.39 116: 6.06 117: 7.67 118: 7.83 119: 7.56 120: 7.50 121: 6.52 122: 6.77 123: 4.23 124: 6.41 125: 6.01 126: 5.46 127: 6.34 128: 5.62 129: 5.44 130: 6.40 131: 5.84 132: 7.75 133: 6.51 134: 7.33 135: 7.21 136: 7.11 137: 7.26 138: 6.73 139: 6.45 140: 7.35 141: 6.52 142: 5.68 143: 5.36 144: 6.07 145: 6.92 146: 4.34 147: 5.45 148: 5.28 149: 7.67 150: 7.03 151: 7.66 152: 7.93 153: 8.07 154: 9.30 155: 1.71 156: 9.47 157: 5.84 158: 9.22 159: 4.77 160: 6.45 161: 9.50 162: 7.10 163: 6.57 164: 7.36 165: 9.06 166: 5.73 167: 2.84 168: 2.23 169: 3.84 170: 7.15 171: 6.53 172: 7.32 173: 7.66 174: 7.41 175: 7.14 176: 7.81 177: 8.13 178: 8.79 179: 5.24 180: 6.34 181: 8.18 182: 7.94 183: 8.01 184: 6.65 185: 7.23 186: 4.85 187: 5.57 188: 6.00 189: 5.95 190: 5.43 191: 5.29 192: 6.96 193: 6.05 194: 6.23 195: 5.00 196: 4.13 197: 4.41 198: 6.56 199: 4.83 200: 4.42 201: 3.20 202: 4.95 203: 5.73 204: 3.69 205: 3.28 206: 4.48 207: 3.18 208: 4.56 209: 4.40 210: 3.60 211: 3.57 212: 4.72 213: 3.91 214: 3.88 215: 3.80 216: 3.39 217: 3.73 218: 3.36 219: 3.75 220: 3.78 221: 3.68 222: 3.37 223: 3.50 224: 3.79 225: 3.99 226: 4.26 227: 4.32 228: 4.11 229: 4.32 230: 4.52 231: 4.44 232: 3.79 233: 4.15 234: 4.73 235: 4.11 236: 4.99 237: 4.90 238: 4.89 239: 4.83 240: 4.71 241: 5.30 242: 5.01 243: 5.03 244: 5.41 245: 4.70 246: 3.28 247: 3.22 248: 3.28 249: 2.90 250: 2.92 251: 2.92 252: 13.27 253: 1.95 254: 1.85 255: 1.75 256: 1.93 257: 1.97 258: 1.85 259: 1.84 260: 1.82 261: 1.78 262: 1.84 263: 1.83 264: 1.76 265: 1.89 266: 1.70 267: 1.69 268: 1.88 269: 1.85 270: 1.87 271: 1.84 272: 1.94 273: 1.83 274: 1.78 275: 1.87 276: 1.83 277: 1.91 278: 1.80 279: 1.93 280: 1.89 281: 1.80 282: 1.85 283: 1.93 284: 1.73 285: 1.90 286: 1.69 287: 1.95 288: 2.11 289: 1.87 290: 1.94 291: 1.84 292: 1.71 293: 1.74 294: 1.74 295: 1.75 296: 1.75 297: 1.75 298: 1.74 299: 1.74 300: 1.74 301: 1.76 302: 1.75 303: 1.76 304: 1.75 305: 1.87 306: 1.88 307: 1.91 308: 1.94 309: 1.94 310: 1.93 311: 1.75 312: 1.90 313: 1.93 314: 1.94 315: 1.95 316: 1.70 317: 1.77 318: 1.72 319: 1.78 320: 1.92 321: 1.72 322: 1.98 323: 1.71 324: 1.57 325: 1.73 326: 1.71 327: 1.70 328: 1.75 329: 1.71 330: 1.65 331: 1.57 332: 1.64 333: 1.64 334: 1.76 335: 1.60 336: 1.63 337: 1.60 338: 1.72 339: 1.67 340: 1.61 341: 1.61 342: 1.69 343: 1.58 344: 1.62 345: 1.78 346: 1.53 347: 1.55 348: 1.62 349: 1.50 350: 1.51 351: 1.74 352: 1.76 353: 1.67 354: 1.87 355: 1.82 356: 1.84 357: 1.84 358: 1.80 359: 1.69 360: 1.88 361: 1.67 362: 1.78 363: 1.83 364: 1.44 365: 1.42 366: 1.42 367: 1.67 368: 1.46 369: 2.06 IR intensities (km·mol⁻¹) 1: 0.71 2: 1.39 3: 0.85 4: 0.39 5: 1.70 6: 0.98 7: 0.23 8: 0.66 9: 0.16 10: 0.15 11: 0.19 12: 1.17 13: 0.34 14: 0.63 15: 0.71 16: 1.67 17: 0.42 18: 0.03 19: 0.39 20: 1.12 21: 0.88 22: 1.06 23: 3.31 24: 1.00 25: 0.75 26: 1.55 27: 0.05 28: 0.57 29: 0.18 30: 0.04 31: 0.68 32: 0.36 33: 0.62 34: 2.75 35: 1.02 36: 1.20 37: 2.20 38: 3.44 39: 1.93 40: 3.21 41: 2.90 42: 4.14 43: 2.75 44: 1.27 45: 0.90 46: 2.53 47: 23.36 48: 3.69 49: 5.11 50: 0.56 51: 0.80 52: 2.19 53: 8.90 54: 7.95 55: 13.11 56: 7.06 57: 1.55 58: 7.00 59: 2.37 60: 5.63 61: 2.88 62: 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354: 1.56 355: 53.78 356: 38.64 357: 37.78 358: 33.87 359: 4.71 360: 59.87 361: 10.08 362: 77.55 363: 47.04 364: 65.24 365: 58.65 366: 61.10 367: 25.14 368: 36.91 369: 16.55 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 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292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 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 13.75 -2.20000 ( 0.57%) -1.43903 ( 99.43%) -1.44335 2 16.49 -2.09239 ( 1.17%) -1.38521 ( 98.83%) -1.39347 3 19.91 -1.98065 ( 2.45%) -1.32930 ( 97.55%) -1.34528 4 24.70 -1.85296 ( 5.62%) -1.26540 ( 94.38%) -1.29845 5 27.47 -1.79024 ( 8.35%) -1.23400 ( 91.65%) -1.28042 6 28.76 -1.76291 ( 9.87%) -1.22032 ( 90.13%) -1.27388 7 38.22 -1.59493 ( 25.45%) -1.13615 ( 74.55%) -1.25289 8 41.21 -1.55039 ( 31.58%) -1.11382 ( 68.42%) -1.25167 9 43.06 -1.52450 ( 35.48%) -1.10082 ( 64.52%) -1.25115 10 46.62 -1.47759 ( 43.05%) -1.07728 ( 56.95%) -1.24959 11 56.78 -1.36139 ( 62.45%) -1.01888 ( 37.55%) -1.23277 12 66.40 -1.26936 ( 75.67%) -0.97253 ( 24.33%) -1.19713 13 72.02 -1.22164 ( 81.15%) -0.94845 ( 18.85%) -1.17014 14 77.46 -1.17896 ( 85.21%) -0.92687 ( 14.79%) -1.14167 15 88.90 -1.09843 ( 90.90%) -0.88607 ( 9.10%) -1.07911 16 92.33 -1.07633 ( 92.08%) -0.87484 ( 7.92%) -1.06038 17 101.66 -1.02032 ( 94.47%) -0.84632 ( 5.53%) -1.01070 18 110.57 -0.97163 ( 95.99%) -0.82144 ( 4.01%) -0.96560 19 124.36 -0.90381 ( 97.45%) -0.78661 ( 2.55%) -0.90083 20 127.29 -0.89043 ( 97.67%) -0.77971 ( 2.33%) -0.88786 21 136.80 -0.84917 ( 98.25%) -0.75838 ( 1.75%) -0.84758 22 139.05 -0.83987 ( 98.36%) -0.75355 ( 1.64%) -0.83845 23 141.47 -0.83001 ( 98.46%) -0.74843 ( 1.54%) -0.82875 24 153.43 -0.78393 ( 98.88%) -0.72440 ( 1.12%) -0.78326 25 160.27 -0.75927 ( 99.06%) -0.71147 ( 0.94%) -0.75882 26 166.33 -0.73839 ( 99.19%) -0.70048 ( 0.81%) -0.73808 27 173.53 -0.71464 ( 99.32%) -0.68793 ( 0.68%) -0.71445 28 178.74 -0.69813 ( 99.39%) -0.67917 ( 0.61%) -0.69802 29 186.32 -0.67505 ( 99.48%) -0.66686 ( 0.52%) -0.67501 30 189.95 -0.66438 ( 99.52%) -0.66115 ( 0.48%) -0.66436 31 191.75 -0.65917 ( 99.54%) -0.65835 ( 0.46%) -0.65917 32 196.87 -0.64463 ( 99.59%) -0.65054 ( 0.41%) -0.64466 33 205.55 -0.62099 ( 99.65%) -0.63776 ( 0.35%) -0.62105 34 208.67 -0.61278 ( 99.67%) -0.63330 ( 0.33%) -0.61285 35 211.03 -0.60666 ( 99.69%) -0.62997 ( 0.31%) -0.60673 36 219.05 -0.58644 ( 99.73%) -0.61892 ( 0.27%) -0.58653 37 223.67 -0.57519 ( 99.75%) -0.61273 ( 0.25%) -0.57528 38 226.89 -0.56750 ( 99.76%) -0.60850 ( 0.24%) -0.56760 39 233.73 -0.55161 ( 99.79%) -0.59970 ( 0.21%) -0.55171 40 233.86 -0.55130 ( 99.79%) -0.59953 ( 0.21%) -0.55140 41 237.61 -0.54284 ( 99.80%) -0.59482 ( 0.20%) -0.54294 42 246.43 -0.52355 ( 99.83%) -0.58403 ( 0.17%) -0.52365 43 253.86 -0.50794 ( 99.85%) -0.57523 ( 0.15%) -0.50804 44 257.46 -0.50058 ( 99.86%) -0.57106 ( 0.14%) -0.50068 45 266.23 -0.48317 ( 99.88%) -0.56113 ( 0.12%) -0.48327 46 267.48 -0.48075 ( 99.88%) -0.55975 ( 0.12%) -0.48085 47 276.02 -0.46457 ( 99.89%) -0.55043 ( 0.11%) -0.46466 48 278.71 -0.45963 ( 99.90%) -0.54757 ( 0.10%) -0.45972 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.279E+23 30417.524 189.290 187.503 ROT 0.693E+08 888.752 2.981 38.858 INT 0.193E+31 31306.276 192.270 226.362 TR 0.189E+29 1481.254 4.968 45.606 TOT 32787.5303 197.2386 271.9680 1137.9141 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.522503E-01 0.116760E+01 0.129221E+00 0.103838E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.325584469818 Eh :: ::.................................................:: :: total energy -142.363962508245 Eh :: :: zero point energy 1.115348554130 Eh :: :: G(RRHO) w/o ZPVE -0.076970515703 Eh :: :: G(RRHO) contrib. 1.038378038427 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.363962508245 Eh | | TOTAL ENTHALPY -141.196363698681 Eh | | TOTAL FREE ENERGY -141.325584469818 Eh | | GRADIENT NORM 0.000267600111 Eh/α | | HOMO-LUMO GAP 2.580862791235 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:49.822 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 50.807 sec * cpu-time: 0 d, 0 h, 6 min, 36.064 sec * ratio c/w: 7.796 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.113 sec * cpu-time: 0 d, 0 h, 0 min, 0.907 sec * ratio c/w: 7.991 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.567 sec * cpu-time: 0 d, 0 h, 0 min, 51.654 sec * ratio c/w: 7.865 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 43.882 sec * cpu-time: 0 d, 0 h, 5 min, 41.722 sec * ratio c/w: 7.787 speedup