----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:29.527 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 125 3 fragment masses (1/2) : 880.09 29.02 CMA distance (Bohr) : 3.878 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 320 : : # atomic orbitals 319 : : # shells 191 : : # electrons 323 : : 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 -174.5224724 -0.174522E+03 0.351E-05 0.64 0.0 T 2 -174.5224724 0.126533E-09 0.683E-05 0.64 129.5 T 3 -174.5224724 -0.144837E-09 0.201E-05 0.64 440.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6589385 -17.9306 ... ... ... ... 156 2.0000 -0.3616023 -9.8397 157 2.0000 -0.3548601 -9.6562 158 2.0000 -0.3299999 -8.9798 159 2.0000 -0.3055033 -8.3132 160 2.0000 -0.3021269 -8.2213 161 1.9999 -0.2761561 -7.5146 162 1.0001 -0.2584908 -7.0339 (HOMO) 163 0.0000 -0.2350281 -6.3954 (LUMO) 164 -0.2251948 -6.1279 165 -0.2237182 -6.0877 166 -0.2219142 -6.0386 167 -0.2217776 -6.0349 ... ... ... 319 1.8842847 51.2740 ------------------------------------------------------------- HL-Gap 0.0234627 Eh 0.6385 eV Fermi-level -0.2570415 Eh -6.9945 eV SCC (total) 0 d, 0 h, 0 min, 0.135 sec SCC setup ... 0 min, 0.003 sec ( 2.203%) Dispersion ... 0 min, 0.003 sec ( 2.179%) classical contributions ... 0 min, 0.000 sec ( 0.251%) integral evaluation ... 0 min, 0.012 sec ( 9.113%) iterations ... 0 min, 0.042 sec ( 30.851%) molecular gradient ... 0 min, 0.073 sec ( 54.372%) printout ... 0 min, 0.001 sec ( 1.013%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.913772753593 Eh :: :: total w/o Gsasa/hb -171.852139105235 Eh :: :: gradient norm 0.091658708465 Eh/a0 :: :: HOMO-LUMO gap 0.638451891919 eV :: ::.................................................:: :: SCC energy -174.522472445249 Eh :: :: -> isotropic ES 0.081167327615 Eh :: :: -> anisotropic ES 0.045097148951 Eh :: :: -> anisotropic XC 0.125604608040 Eh :: :: -> dispersion -0.169045068517 Eh :: :: -> Gsolv -0.064690536263 Eh :: :: -> Gelec -0.003056887905 Eh :: :: -> Gsasa -0.066157528229 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.604275286055 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000182 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 384 : : ANC micro-cycles 20 : : degrees of freedom 378 : :.................................................: : 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 1.0000944160874825E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010020 0.010024 0.010044 0.010050 0.010115 0.010200 0.010243 0.010291 0.010317 0.010369 0.010453 Highest eigenvalues 1.932265 1.932322 1.945488 1.946143 1.946353 2.282135 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -174.5224724 -0.174522E+03 0.174E-05 0.64 0.0 T 2 -174.5224724 0.157456E-10 0.293E-05 0.64 301.2 T 3 -174.5224724 -0.167688E-10 0.870E-06 0.64 1015.5 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.072 sec * total energy : -171.9137728 Eh change -0.1222134E-11 Eh gradient norm : 0.0916587 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4263926 α lambda -0.2892599E-01 maximum displ.: 0.1025023 α in ANC's #88, #227, #100, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -174.6684237 -0.174668E+03 0.320E-01 0.68 0.0 T 2 -174.6647441 0.367960E-02 0.548E-01 0.83 1.0 T 3 -174.6703837 -0.563967E-02 0.158E-01 0.74 1.0 T 4 -174.6704409 -0.571991E-04 0.113E-01 0.72 1.0 T 5 -174.6704003 0.406242E-04 0.700E-02 0.71 1.0 T 6 -174.6705083 -0.107994E-03 0.215E-02 0.73 1.0 T 7 -174.6705195 -0.112225E-04 0.960E-03 0.72 1.0 T 8 -174.6705211 -0.163485E-05 0.640E-03 0.73 1.4 T 9 -174.6705213 -0.182184E-06 0.439E-03 0.72 2.0 T 10 -174.6705218 -0.507953E-06 0.129E-03 0.73 6.8 T 11 -174.6705218 0.114962E-07 0.102E-03 0.72 8.7 T 12 -174.6705219 -0.477290E-07 0.441E-04 0.73 20.0 T 13 -174.6705219 -0.323749E-08 0.251E-04 0.73 35.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.073 sec * total energy : -171.9339744 Eh change -0.2020169E-01 Eh gradient norm : 0.0458906 Eh/α predicted -0.1709342E-01 ( -15.39%) displ. norm : 0.5530312 α lambda -0.1669371E-01 maximum displ.: 0.1732492 α in ANC's #88, #49, #90, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -174.7743079 -0.174774E+03 0.441E-01 0.61 0.0 T 2 -174.7691690 0.513886E-02 0.841E-01 0.78 1.0 T 3 -174.7779829 -0.881389E-02 0.144E-01 0.69 1.0 T 4 -174.7781613 -0.178425E-03 0.916E-02 0.67 1.0 T 5 -174.7781567 0.462599E-05 0.616E-02 0.66 1.0 T 6 -174.7782199 -0.632591E-04 0.210E-02 0.68 1.0 T 7 -174.7782335 -0.135701E-04 0.799E-03 0.67 1.1 T 8 -174.7782315 0.202454E-05 0.104E-02 0.67 1.0 T 9 -174.7782339 -0.241489E-05 0.365E-03 0.67 2.4 T 10 -174.7782340 -0.118160E-06 0.118E-03 0.67 7.5 T 11 -174.7782341 -0.339427E-07 0.561E-04 0.67 15.8 T 12 -174.7782341 0.404827E-08 0.527E-04 0.67 16.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.073 sec * total energy : -171.9380778 Eh change -0.4103354E-02 Eh gradient norm : 0.0521408 Eh/α predicted -0.1089970E-01 ( 165.63%) displ. norm : 0.3216412 α lambda -0.8638278E-02 maximum displ.: 0.2209139 α in ANC's #49, #60, #47, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -174.7605908 -0.174761E+03 0.210E-01 0.75 0.0 T 2 -174.7606671 -0.763863E-04 0.230E-01 0.76 1.0 T 3 -174.7609070 -0.239874E-03 0.109E-01 0.75 1.0 T 4 -174.7609130 -0.596686E-05 0.461E-02 0.75 1.0 T 5 -174.7609598 -0.468485E-04 0.210E-02 0.75 1.0 T 6 -174.7609634 -0.359595E-05 0.656E-03 0.75 1.3 T 7 -174.7609638 -0.325499E-06 0.586E-03 0.75 1.5 T 8 -174.7609641 -0.338320E-06 0.226E-03 0.75 3.9 T 9 -174.7609642 -0.753020E-07 0.908E-04 0.75 9.7 T 10 -174.7609642 -0.186967E-08 0.763E-04 0.75 11.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.072 sec * total energy : -171.9410898 Eh change -0.3012032E-02 Eh gradient norm : 0.0209603 Eh/α predicted -0.4765986E-02 ( 58.23%) displ. norm : 0.3077615 α lambda -0.3760125E-02 maximum displ.: 0.2209928 α in ANC's #49, #13, #32, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -174.7338893 -0.174734E+03 0.238E-01 0.84 0.0 T 2 -174.7314498 0.243944E-02 0.433E-01 0.70 1.0 T 3 -174.7349955 -0.354563E-02 0.108E-01 0.77 1.0 T 4 -174.7349541 0.413208E-04 0.104E-01 0.79 1.0 T 5 -174.7350301 -0.760054E-04 0.433E-02 0.79 1.0 T 6 -174.7350870 -0.568600E-04 0.126E-02 0.77 1.0 T 7 -174.7350882 -0.121821E-05 0.562E-03 0.77 1.6 T 8 -174.7350882 0.183347E-07 0.414E-03 0.77 2.1 T 9 -174.7350885 -0.315919E-06 0.137E-03 0.77 6.5 T 10 -174.7350885 0.269057E-08 0.125E-03 0.77 7.1 T 11 -174.7350886 -0.566047E-07 0.537E-04 0.77 16.5 T 12 -174.7350886 0.377469E-09 0.335E-04 0.77 26.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.072 sec * total energy : -171.9413345 Eh change -0.2446637E-03 Eh gradient norm : 0.0294997 Eh/α predicted -0.2058137E-02 ( 741.21%) displ. norm : 0.1969675 α lambda -0.2470167E-02 maximum displ.: 0.0705701 α in ANC's #49, #13, #47, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -174.7521153 -0.174752E+03 0.117E-01 0.70 0.0 T 2 -174.7517422 0.373052E-03 0.208E-01 0.73 1.0 T 3 -174.7522860 -0.543799E-03 0.473E-02 0.71 1.0 T 4 -174.7522817 0.431489E-05 0.491E-02 0.71 1.0 T 5 -174.7522930 -0.113375E-04 0.160E-02 0.71 1.0 T 6 -174.7522997 -0.665521E-05 0.476E-03 0.71 1.9 T 7 -174.7523001 -0.407074E-06 0.260E-03 0.71 3.4 T 8 -174.7523002 -0.570820E-07 0.236E-03 0.71 3.7 T 9 -174.7523002 -0.479675E-07 0.428E-04 0.71 20.7 T 10 -174.7523002 -0.295222E-08 0.253E-04 0.71 34.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.072 sec * total energy : -171.9427352 Eh change -0.1400756E-02 Eh gradient norm : 0.0144581 Eh/α predicted -0.1283041E-02 ( -8.40%) displ. norm : 0.2071868 α lambda -0.6635488E-03 maximum displ.: 0.1043236 α in ANC's #13, #23, #35, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -174.7592669 -0.174759E+03 0.858E-02 0.69 0.0 T 2 -174.7586379 0.629014E-03 0.197E-01 0.76 1.0 T 3 -174.7595395 -0.901566E-03 0.382E-02 0.72 1.0 T 4 -174.7595759 -0.364465E-04 0.163E-02 0.71 1.0 T 5 -174.7595709 0.497500E-05 0.162E-02 0.71 1.0 T 6 -174.7595768 -0.582728E-05 0.459E-03 0.71 1.9 T 7 -174.7595774 -0.585743E-06 0.194E-03 0.71 4.6 T 8 -174.7595774 -0.840050E-07 0.101E-03 0.71 8.8 T 9 -174.7595774 0.195968E-08 0.653E-04 0.71 13.5 T 10 -174.7595774 -0.787912E-08 0.392E-04 0.71 22.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.073 sec * total energy : -171.9431181 Eh change -0.3828405E-03 Eh gradient norm : 0.0068542 Eh/α predicted -0.3460392E-03 ( -9.61%) displ. norm : 0.2475718 α lambda -0.4013586E-03 maximum displ.: 0.1357521 α in ANC's #13, #23, #32, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -174.7562950 -0.174756E+03 0.361E-02 0.69 0.0 T 2 -174.7562881 0.688731E-05 0.488E-02 0.70 1.0 T 3 -174.7563146 -0.264662E-04 0.205E-02 0.69 1.0 T 4 -174.7563147 -0.919188E-07 0.106E-02 0.69 1.0 T 5 -174.7563170 -0.236497E-05 0.756E-03 0.69 1.2 T 6 -174.7563175 -0.451106E-06 0.143E-03 0.69 6.2 T 7 -174.7563175 -0.351022E-08 0.139E-03 0.69 6.4 T 8 -174.7563175 -0.158349E-07 0.478E-04 0.69 18.5 T 9 -174.7563175 -0.438567E-08 0.340E-04 0.69 26.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.073 sec * total energy : -171.9434070 Eh change -0.2888960E-03 Eh gradient norm : 0.0087784 Eh/α predicted -0.2129837E-03 ( -26.28%) displ. norm : 0.2816260 α lambda -0.3159537E-03 maximum displ.: 0.1648687 α in ANC's #13, #23, #32, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -174.7559412 -0.174756E+03 0.405E-02 0.69 0.0 T 2 -174.7559223 0.189156E-04 0.526E-02 0.67 1.0 T 3 -174.7559543 -0.320367E-04 0.225E-02 0.68 1.0 T 4 -174.7559538 0.545919E-06 0.223E-02 0.68 1.0 T 5 -174.7559570 -0.318637E-05 0.509E-03 0.68 1.7 T 6 -174.7559577 -0.720431E-06 0.177E-03 0.68 5.0 T 7 -174.7559578 -0.523088E-07 0.124E-03 0.68 7.1 T 8 -174.7559578 -0.186972E-07 0.511E-04 0.68 17.3 T 9 -174.7559578 -0.402778E-08 0.358E-04 0.68 24.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.072 sec * total energy : -171.9436229 Eh change -0.2159531E-03 Eh gradient norm : 0.0035649 Eh/α predicted -0.1705128E-03 ( -21.04%) displ. norm : 0.2278969 α lambda -0.1762537E-03 maximum displ.: 0.1421121 α in ANC's #13, #23, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -174.7572262 -0.174757E+03 0.309E-02 0.68 0.0 T 2 -174.7571832 0.430502E-04 0.532E-02 0.67 1.0 T 3 -174.7572412 -0.579596E-04 0.153E-02 0.68 1.0 T 4 -174.7572330 0.812968E-05 0.179E-02 0.68 1.0 T 5 -174.7572405 -0.746805E-05 0.566E-03 0.68 1.6 T 6 -174.7572419 -0.142913E-05 0.187E-03 0.68 4.7 T 7 -174.7572420 -0.121305E-06 0.648E-04 0.68 13.6 T 8 -174.7572420 -0.401627E-08 0.544E-04 0.68 16.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.072 sec * total energy : -171.9437592 Eh change -0.1362868E-03 Eh gradient norm : 0.0030805 Eh/α predicted -0.9270584E-04 ( -31.98%) displ. norm : 0.2906369 α lambda -0.2015495E-03 maximum displ.: 0.1736890 α in ANC's #13, #23, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -174.7585611 -0.174759E+03 0.371E-02 0.67 0.0 T 2 -174.7585500 0.111225E-04 0.392E-02 0.67 1.0 T 3 -174.7585641 -0.140995E-04 0.254E-02 0.67 1.0 T 4 -174.7585646 -0.465560E-06 0.186E-02 0.67 1.0 T 5 -174.7585684 -0.388124E-05 0.389E-03 0.67 2.3 T 6 -174.7585689 -0.434011E-06 0.784E-04 0.67 11.3 T 7 -174.7585689 0.151815E-07 0.881E-04 0.67 10.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9439255 Eh change -0.1662974E-03 Eh gradient norm : 0.0040576 Eh/α predicted -0.1092878E-03 ( -34.28%) displ. norm : 0.4140027 α lambda -0.2583984E-03 maximum displ.: 0.2370264 α in ANC's #13, #23, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -174.7595488 -0.174760E+03 0.535E-02 0.66 0.0 T 2 -174.7595468 0.197257E-05 0.429E-02 0.67 1.0 T 3 -174.7595509 -0.405964E-05 0.386E-02 0.67 1.0 T 4 -174.7595504 0.455224E-06 0.208E-02 0.66 1.0 T 5 -174.7595600 -0.954390E-05 0.645E-03 0.67 1.4 T 6 -174.7595604 -0.417396E-06 0.105E-03 0.67 8.4 T 7 -174.7595604 -0.218137E-09 0.772E-04 0.67 11.4 T 8 -174.7595604 -0.237393E-07 0.628E-04 0.67 14.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.073 sec * total energy : -171.9441297 Eh change -0.2041578E-03 Eh gradient norm : 0.0039714 Eh/α predicted -0.1513440E-03 ( -25.87%) displ. norm : 0.4382316 α lambda -0.2103141E-03 maximum displ.: 0.2463215 α in ANC's #13, #23, #21, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -174.7593978 -0.174759E+03 0.565E-02 0.65 0.0 T 2 -174.7593944 0.342919E-05 0.380E-02 0.67 1.0 T 3 -174.7593628 0.315424E-04 0.493E-02 0.65 1.0 T 4 -174.7594035 -0.406037E-04 0.273E-02 0.66 1.0 T 5 -174.7594122 -0.871868E-05 0.574E-03 0.66 1.5 T 6 -174.7594126 -0.469506E-06 0.147E-03 0.66 6.0 T 7 -174.7594126 0.669132E-09 0.109E-03 0.66 8.1 T 8 -174.7594127 -0.150267E-07 0.640E-04 0.66 13.8 T 9 -174.7594127 -0.138883E-07 0.263E-04 0.66 33.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.073 sec * total energy : -171.9442857 Eh change -0.1560408E-03 Eh gradient norm : 0.0027621 Eh/α predicted -0.1253538E-03 ( -19.67%) displ. norm : 0.3460260 α lambda -0.1257698E-03 maximum displ.: 0.1912118 α in ANC's #13, #21, #23, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -174.7602178 -0.174760E+03 0.451E-02 0.65 0.0 T 2 -174.7602116 0.626586E-05 0.330E-02 0.66 1.0 T 3 -174.7601923 0.192300E-04 0.461E-02 0.65 1.0 T 4 -174.7602198 -0.274300E-04 0.175E-02 0.65 1.0 T 5 -174.7602257 -0.594643E-05 0.371E-03 0.66 2.4 T 6 -174.7602263 -0.545407E-06 0.142E-03 0.66 6.2 T 7 -174.7602263 -0.218403E-07 0.602E-04 0.66 14.7 T 8 -174.7602263 -0.113300E-08 0.402E-04 0.66 22.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.073 sec * total energy : -171.9443746 Eh change -0.8889736E-04 Eh gradient norm : 0.0023800 Eh/α predicted -0.7041461E-04 ( -20.79%) displ. norm : 0.2569107 α lambda -0.7486636E-04 maximum displ.: 0.1386359 α in ANC's #13, #21, #18, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -174.7605599 -0.174761E+03 0.332E-02 0.64 0.0 T 2 -174.7605453 0.145864E-04 0.323E-02 0.66 1.0 T 3 -174.7605576 -0.123781E-04 0.316E-02 0.65 1.0 T 4 -174.7605534 0.428695E-05 0.166E-02 0.64 1.0 T 5 -174.7605683 -0.149298E-04 0.413E-03 0.65 2.1 T 6 -174.7605685 -0.222350E-06 0.147E-03 0.65 6.0 T 7 -174.7605685 -0.341740E-07 0.480E-04 0.65 18.4 T 8 -174.7605685 -0.277453E-08 0.239E-04 0.65 37.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.073 sec * total energy : -171.9444247 Eh change -0.5011836E-04 Eh gradient norm : 0.0018287 Eh/α predicted -0.3990444E-04 ( -20.38%) displ. norm : 0.2944772 α lambda -0.6655077E-04 maximum displ.: 0.1336372 α in ANC's #13, #21, #18, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -174.7631809 -0.174763E+03 0.416E-02 0.63 0.0 T 2 -174.7631523 0.286242E-04 0.542E-02 0.65 1.0 T 3 -174.7631932 -0.409140E-04 0.266E-02 0.64 1.0 T 4 -174.7631890 0.418428E-05 0.225E-02 0.64 1.0 T 5 -174.7631952 -0.626280E-05 0.681E-03 0.64 1.3 T 6 -174.7631964 -0.115931E-05 0.245E-03 0.64 3.6 T 7 -174.7631966 -0.194442E-06 0.867E-04 0.64 10.2 T 8 -174.7631966 0.309930E-08 0.596E-04 0.64 14.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.073 sec * total energy : -171.9444558 Eh change -0.3103908E-04 Eh gradient norm : 0.0041091 Eh/α predicted -0.3456030E-04 ( 11.34%) displ. norm : 0.0610331 α lambda -0.4603731E-04 maximum displ.: 0.0172690 α in ANC's #4, #29, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -174.7621563 -0.174762E+03 0.867E-03 0.64 0.0 T 2 -174.7621554 0.924692E-06 0.115E-02 0.64 1.0 T 3 -174.7621569 -0.158302E-05 0.496E-03 0.64 1.8 T 4 -174.7621570 -0.195193E-07 0.423E-03 0.64 2.1 T 5 -174.7621570 -0.436596E-07 0.172E-03 0.64 5.1 T 6 -174.7621571 -0.570167E-07 0.467E-04 0.64 18.9 T 7 -174.7621571 -0.811590E-08 0.320E-04 0.64 27.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9444892 Eh change -0.3346860E-04 Eh gradient norm : 0.0017680 Eh/α predicted -0.2310470E-04 ( -30.97%) displ. norm : 0.1528417 α lambda -0.4529920E-04 maximum displ.: 0.0633081 α in ANC's #23, #14, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -174.7605875 -0.174761E+03 0.173E-02 0.64 0.0 T 2 -174.7605874 0.605323E-07 0.182E-02 0.64 1.0 T 3 -174.7605887 -0.129965E-05 0.938E-03 0.64 1.0 T 4 -174.7605882 0.526813E-06 0.485E-03 0.64 1.8 T 5 -174.7605889 -0.681975E-06 0.273E-03 0.64 3.2 T 6 -174.7605890 -0.578034E-07 0.675E-04 0.64 13.1 T 7 -174.7605890 -0.314196E-08 0.403E-04 0.64 21.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -171.9445258 Eh change -0.3652742E-04 Eh gradient norm : 0.0029538 Eh/α predicted -0.2288745E-04 ( -37.34%) displ. norm : 0.0685317 α lambda -0.1834583E-04 maximum displ.: 0.0253191 α in ANC's #4, #10, #18, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -174.7605414 -0.174761E+03 0.744E-03 0.64 0.0 T 2 -174.7605404 0.102630E-05 0.820E-03 0.64 1.1 T 3 -174.7605416 -0.120253E-05 0.605E-03 0.64 1.5 T 4 -174.7605413 0.298766E-06 0.421E-03 0.64 2.1 T 5 -174.7605418 -0.588134E-06 0.122E-03 0.64 7.2 T 6 -174.7605419 -0.342192E-07 0.383E-04 0.64 23.1 T 7 -174.7605419 -0.576122E-08 0.176E-04 0.64 50.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9445419 Eh change -0.1612953E-04 Eh gradient norm : 0.0020309 Eh/α predicted -0.9216810E-05 ( -42.86%) displ. norm : 0.2306831 α lambda -0.4870804E-04 maximum displ.: 0.0903242 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -174.7609202 -0.174761E+03 0.251E-02 0.64 0.0 T 2 -174.7609062 0.139999E-04 0.291E-02 0.65 1.0 T 3 -174.7609238 -0.175532E-04 0.199E-02 0.64 1.0 T 4 -174.7609187 0.513056E-05 0.143E-02 0.64 1.0 T 5 -174.7609265 -0.783961E-05 0.452E-03 0.64 2.0 T 6 -174.7609269 -0.408527E-06 0.120E-03 0.64 7.4 T 7 -174.7609269 -0.472465E-07 0.543E-04 0.64 16.3 T 8 -174.7609270 -0.339111E-08 0.430E-04 0.64 20.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.073 sec * total energy : -171.9445744 Eh change -0.3245768E-04 Eh gradient norm : 0.0009466 Eh/α predicted -0.2565205E-04 ( -20.97%) displ. norm : 0.2462977 α lambda -0.1789352E-04 maximum displ.: 0.1028467 α in ANC's #4, #10, #13, ... * RMSD in coord.: 0.3065350 α energy gain -0.3080160E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9899439090701814E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010011 0.010016 0.010036 0.010063 0.010127 0.010220 0.010260 0.010316 0.010341 0.010395 0.010483 Highest eigenvalues 2.021805 2.022304 2.031125 2.032278 2.033380 2.423401 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -174.7610413 -0.174761E+03 0.263E-02 0.64 0.0 T 2 -174.7610279 0.133241E-04 0.281E-02 0.65 1.0 T 3 -174.7610430 -0.150273E-04 0.233E-02 0.64 1.0 T 4 -174.7610397 0.324399E-05 0.143E-02 0.64 1.0 T 5 -174.7610478 -0.807618E-05 0.470E-03 0.64 1.9 T 6 -174.7610482 -0.408533E-06 0.111E-03 0.64 8.0 T 7 -174.7610482 -0.264218E-07 0.494E-04 0.64 17.9 T 8 -174.7610482 -0.383318E-08 0.346E-04 0.64 25.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.073 sec * total energy : -171.9445922 Eh change -0.1788460E-04 Eh gradient norm : 0.0015952 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0368385 α lambda -0.9950472E-05 maximum displ.: 0.0134167 α in ANC's #4, #21, #22, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -174.7615056 -0.174762E+03 0.612E-03 0.64 0.0 T 2 -174.7615041 0.147619E-05 0.109E-02 0.64 1.0 T 3 -174.7615061 -0.195355E-05 0.295E-03 0.64 3.0 T 4 -174.7615059 0.163827E-06 0.383E-03 0.64 2.3 T 5 -174.7615060 -0.133132E-06 0.118E-03 0.64 7.5 T 6 -174.7615061 -0.594889E-07 0.337E-04 0.64 26.2 T 7 -174.7615061 -0.272178E-08 0.209E-04 0.64 42.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446039 Eh change -0.1165271E-04 Eh gradient norm : 0.0006993 Eh/α predicted -0.5207098E-05 ( -55.31%) displ. norm : 0.1148122 α lambda -0.2124651E-04 maximum displ.: 0.0435186 α in ANC's #4, #21, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -174.7618349 -0.174762E+03 0.189E-02 0.64 0.0 T 2 -174.7618336 0.125718E-05 0.249E-02 0.65 1.0 T 3 -174.7618364 -0.271016E-05 0.804E-03 0.64 1.1 T 4 -174.7618362 0.174351E-06 0.594E-03 0.64 1.5 T 5 -174.7618365 -0.318100E-06 0.121E-03 0.64 7.3 T 6 -174.7618365 -0.199009E-09 0.946E-04 0.64 9.3 T 7 -174.7618365 -0.149484E-07 0.578E-04 0.64 15.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446083 Eh change -0.4415753E-05 Eh gradient norm : 0.0034932 Eh/α predicted -0.1068946E-04 ( 142.08%) displ. norm : 0.0769878 α lambda -0.3216658E-04 maximum displ.: 0.0307723 α in ANC's #4, #21, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -174.7614543 -0.174761E+03 0.137E-02 0.64 0.0 T 2 -174.7614543 -0.666469E-08 0.118E-02 0.64 1.0 T 3 -174.7614544 -0.276604E-07 0.112E-02 0.64 1.0 T 4 -174.7614553 -0.945159E-06 0.367E-03 0.64 2.4 T 5 -174.7614554 -0.129053E-06 0.835E-04 0.64 10.6 T 6 -174.7614554 -0.423032E-08 0.467E-04 0.64 18.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446270 Eh change -0.1872360E-04 Eh gradient norm : 0.0022387 Eh/α predicted -0.1618253E-04 ( -13.57%) displ. norm : 0.0330700 α lambda -0.1163591E-04 maximum displ.: 0.0159647 α in ANC's #4, #21, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -174.7613683 -0.174761E+03 0.461E-03 0.64 0.0 T 2 -174.7613681 0.270578E-06 0.559E-03 0.64 1.6 T 3 -174.7613685 -0.409266E-06 0.308E-03 0.64 2.9 T 4 -174.7613684 0.642150E-07 0.224E-03 0.64 3.9 T 5 -174.7613685 -0.111186E-06 0.816E-04 0.64 10.8 T 6 -174.7613685 -0.767591E-08 0.383E-04 0.64 23.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446360 Eh change -0.8934876E-05 Eh gradient norm : 0.0013179 Eh/α predicted -0.5827540E-05 ( -34.78%) displ. norm : 0.1160538 α lambda -0.1595678E-04 maximum displ.: 0.0562874 α in ANC's #4, #21, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -174.7610956 -0.174761E+03 0.126E-02 0.64 0.0 T 2 -174.7610951 0.512598E-06 0.126E-02 0.64 1.0 T 3 -174.7610957 -0.639308E-06 0.946E-03 0.64 1.0 T 4 -174.7610961 -0.354575E-06 0.506E-03 0.64 1.7 T 5 -174.7610963 -0.187900E-06 0.177E-03 0.64 5.0 T 6 -174.7610963 -0.451122E-07 0.549E-04 0.64 16.1 T 7 -174.7610963 -0.547794E-08 0.404E-04 0.64 21.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446499 Eh change -0.1394831E-04 Eh gradient norm : 0.0016210 Eh/α predicted -0.8028477E-05 ( -42.44%) displ. norm : 0.1054303 α lambda -0.9447866E-05 maximum displ.: 0.0517660 α in ANC's #4, #21, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -174.7609248 -0.174761E+03 0.115E-02 0.64 0.0 T 2 -174.7609247 0.918134E-07 0.102E-02 0.64 1.0 T 3 -174.7609249 -0.152341E-06 0.755E-03 0.64 1.2 T 4 -174.7609250 -0.101226E-06 0.286E-03 0.64 3.1 T 5 -174.7609250 -0.808938E-07 0.574E-04 0.64 15.4 T 6 -174.7609250 -0.456933E-08 0.233E-04 0.64 37.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446618 Eh change -0.1189339E-04 Eh gradient norm : 0.0015334 Eh/α predicted -0.4752251E-05 ( -60.04%) displ. norm : 0.2335869 α lambda -0.1992324E-04 maximum displ.: 0.1147324 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -174.7608174 -0.174761E+03 0.228E-02 0.64 0.0 T 2 -174.7608173 0.106217E-06 0.163E-02 0.65 1.0 T 3 -174.7608167 0.673047E-06 0.183E-02 0.64 1.0 T 4 -174.7608178 -0.110857E-05 0.319E-03 0.65 2.8 T 5 -174.7608179 -0.126837E-06 0.734E-04 0.65 12.0 T 6 -174.7608179 -0.334131E-08 0.446E-04 0.65 19.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.073 sec * total energy : -171.9446831 Eh change -0.2132745E-04 Eh gradient norm : 0.0013215 Eh/α predicted -0.1021359E-04 ( -52.11%) displ. norm : 0.2669780 α lambda -0.1852811E-04 maximum displ.: 0.1336009 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -174.7607096 -0.174761E+03 0.256E-02 0.64 0.0 T 2 -174.7607091 0.519896E-06 0.194E-02 0.64 1.0 T 3 -174.7607069 0.219482E-05 0.233E-02 0.64 1.0 T 4 -174.7607100 -0.310556E-05 0.701E-03 0.65 1.3 T 5 -174.7607104 -0.366586E-06 0.888E-04 0.64 10.0 T 6 -174.7607104 -0.133031E-07 0.683E-04 0.64 12.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.073 sec * total energy : -171.9447031 Eh change -0.1993429E-04 Eh gradient norm : 0.0010878 Eh/α predicted -0.9560958E-05 ( -52.04%) displ. norm : 0.2642278 α lambda -0.1746226E-04 maximum displ.: 0.1339016 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -174.7608480 -0.174761E+03 0.233E-02 0.64 0.0 T 2 -174.7608479 0.129153E-06 0.153E-02 0.64 1.0 T 3 -174.7608440 0.391086E-05 0.223E-02 0.64 1.0 T 4 -174.7608482 -0.419135E-05 0.578E-03 0.64 1.5 T 5 -174.7608485 -0.315055E-06 0.132E-03 0.64 6.7 T 6 -174.7608485 -0.243612E-07 0.396E-04 0.64 22.3 T 7 -174.7608485 0.510937E-09 0.492E-04 0.64 18.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9447239 Eh change -0.2086345E-04 Eh gradient norm : 0.0011586 Eh/α predicted -0.9002928E-05 ( -56.85%) displ. norm : 0.3331587 α lambda -0.2376189E-04 maximum displ.: 0.1703527 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -174.7610840 -0.174761E+03 0.291E-02 0.64 0.0 T 2 -174.7610834 0.564986E-06 0.218E-02 0.64 1.0 T 3 -174.7610820 0.142718E-05 0.224E-02 0.64 1.0 T 4 -174.7610841 -0.214815E-05 0.103E-02 0.65 1.0 T 5 -174.7610852 -0.107964E-05 0.244E-03 0.64 3.6 T 6 -174.7610853 -0.889781E-07 0.448E-04 0.64 19.7 T 7 -174.7610853 0.333733E-08 0.497E-04 0.64 17.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9447504 Eh change -0.2644832E-04 Eh gradient norm : 0.0008693 Eh/α predicted -0.1247086E-04 ( -52.85%) displ. norm : 0.3268574 α lambda -0.2133102E-04 maximum displ.: 0.1689996 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -174.7609825 -0.174761E+03 0.288E-02 0.64 0.0 T 2 -174.7609817 0.802150E-06 0.241E-02 0.64 1.0 T 3 -174.7609824 -0.658242E-06 0.207E-02 0.64 1.0 T 4 -174.7609831 -0.738188E-06 0.106E-02 0.64 1.0 T 5 -174.7609843 -0.119448E-05 0.294E-03 0.64 3.0 T 6 -174.7609844 -0.146133E-06 0.597E-04 0.64 14.8 T 7 -174.7609844 0.205819E-08 0.779E-04 0.64 11.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -171.9447746 Eh change -0.2418336E-04 Eh gradient norm : 0.0008809 Eh/α predicted -0.1117438E-04 ( -53.79%) displ. norm : 0.3214301 α lambda -0.2048590E-04 maximum displ.: 0.1673237 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -174.7608315 -0.174761E+03 0.273E-02 0.64 0.0 T 2 -174.7608314 0.933996E-07 0.205E-02 0.64 1.0 T 3 -174.7608313 0.144142E-06 0.205E-02 0.64 1.0 T 4 -174.7608321 -0.827552E-06 0.378E-03 0.64 2.3 T 5 -174.7608328 -0.748513E-06 0.282E-03 0.64 3.1 T 6 -174.7608330 -0.150334E-06 0.832E-04 0.64 10.6 T 7 -174.7608330 -0.420178E-08 0.485E-04 0.64 18.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -171.9447996 Eh change -0.2503851E-04 Eh gradient norm : 0.0010503 Eh/α predicted -0.1071528E-04 ( -57.20%) displ. norm : 0.3802232 α lambda -0.2653971E-04 maximum displ.: 0.1976748 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -174.7606451 -0.174761E+03 0.318E-02 0.63 0.0 T 2 -174.7606446 0.496796E-06 0.239E-02 0.63 1.0 T 3 -174.7606426 0.198297E-05 0.265E-02 0.63 1.0 T 4 -174.7606449 -0.222201E-05 0.692E-03 0.63 1.3 T 5 -174.7606467 -0.188593E-05 0.228E-03 0.63 3.9 T 6 -174.7606468 -0.637882E-07 0.681E-04 0.63 13.0 T 7 -174.7606468 -0.106715E-07 0.583E-04 0.63 15.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9448304 Eh change -0.3077526E-04 Eh gradient norm : 0.0010182 Eh/α predicted -0.1412690E-04 ( -54.10%) displ. norm : 0.3681685 α lambda -0.2501963E-04 maximum displ.: 0.1910138 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -174.7604552 -0.174760E+03 0.302E-02 0.63 0.0 T 2 -174.7604535 0.170943E-05 0.253E-02 0.63 1.0 T 3 -174.7604526 0.919647E-06 0.242E-02 0.63 1.0 T 4 -174.7604545 -0.191299E-05 0.868E-03 0.62 1.0 T 5 -174.7604565 -0.196945E-05 0.132E-03 0.63 6.7 T 6 -174.7604566 -0.645277E-07 0.668E-04 0.63 13.2 T 7 -174.7604566 -0.872589E-08 0.498E-04 0.63 17.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -171.9448580 Eh change -0.2763583E-04 Eh gradient norm : 0.0007915 Eh/α predicted -0.1326727E-04 ( -51.99%) displ. norm : 0.3011835 α lambda -0.1939428E-04 maximum displ.: 0.1563779 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -174.7607798 -0.174761E+03 0.252E-02 0.62 0.0 T 2 -174.7607768 0.298477E-05 0.255E-02 0.62 1.0 T 3 -174.7607790 -0.219553E-05 0.174E-02 0.62 1.0 T 4 -174.7607796 -0.624282E-06 0.113E-02 0.62 1.0 T 5 -174.7607809 -0.130833E-05 0.824E-04 0.62 10.7 T 6 -174.7607809 -0.583884E-08 0.791E-04 0.62 11.2 T 7 -174.7607809 -0.167067E-07 0.368E-04 0.62 24.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9448799 Eh change -0.2189374E-04 Eh gradient norm : 0.0006609 Eh/α predicted -0.1009096E-04 ( -53.91%) displ. norm : 0.2743029 α lambda -0.1769194E-04 maximum displ.: 0.1421736 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -174.7611244 -0.174761E+03 0.238E-02 0.62 0.0 T 2 -174.7611213 0.302647E-05 0.262E-02 0.61 1.0 T 3 -174.7611245 -0.318257E-05 0.148E-02 0.62 1.0 T 4 -174.7611242 0.302224E-06 0.130E-02 0.61 1.0 T 5 -174.7611257 -0.146371E-05 0.924E-04 0.61 9.6 T 6 -174.7611257 -0.263720E-07 0.614E-04 0.61 14.4 T 7 -174.7611257 -0.101273E-07 0.550E-04 0.61 16.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449005 Eh change -0.2062050E-04 Eh gradient norm : 0.0007419 Eh/α predicted -0.9144342E-05 ( -55.65%) displ. norm : 0.2902970 α lambda -0.1889852E-04 maximum displ.: 0.1498321 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -174.7616002 -0.174762E+03 0.249E-02 0.61 0.0 T 2 -174.7615988 0.143196E-05 0.239E-02 0.61 1.0 T 3 -174.7616004 -0.160647E-05 0.162E-02 0.61 1.0 T 4 -174.7615999 0.428799E-06 0.110E-02 0.61 1.0 T 5 -174.7616015 -0.155194E-05 0.129E-03 0.61 6.8 T 6 -174.7616016 -0.797332E-07 0.547E-04 0.61 16.2 T 7 -174.7616016 -0.680188E-08 0.660E-04 0.61 13.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449218 Eh change -0.2129955E-04 Eh gradient norm : 0.0008041 Eh/α predicted -0.9804853E-05 ( -53.97%) displ. norm : 0.2902833 α lambda -0.1620875E-04 maximum displ.: 0.1508119 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -174.7618506 -0.174762E+03 0.240E-02 0.60 0.0 T 2 -174.7618499 0.746352E-06 0.195E-02 0.60 1.0 T 3 -174.7618496 0.282617E-06 0.187E-02 0.60 1.0 T 4 -174.7618504 -0.789269E-06 0.927E-03 0.60 1.0 T 5 -174.7618515 -0.112843E-05 0.122E-03 0.60 7.2 T 6 -174.7618516 -0.714197E-07 0.438E-04 0.60 20.2 T 7 -174.7618516 -0.852765E-09 0.590E-04 0.60 15.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449394 Eh change -0.1758795E-04 Eh gradient norm : 0.0007154 Eh/α predicted -0.8409957E-05 ( -52.18%) displ. norm : 0.2334615 α lambda -0.1234235E-04 maximum displ.: 0.1219324 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -174.7623565 -0.174762E+03 0.192E-02 0.60 0.0 T 2 -174.7623565 -0.262592E-07 0.132E-02 0.60 1.0 T 3 -174.7623559 0.651088E-06 0.151E-02 0.60 1.0 T 4 -174.7623568 -0.862163E-06 0.216E-03 0.60 4.1 T 5 -174.7623569 -0.175056E-06 0.102E-03 0.60 8.7 T 6 -174.7623569 -0.158341E-07 0.313E-04 0.60 28.2 T 7 -174.7623569 0.137175E-08 0.270E-04 0.60 32.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449531 Eh change -0.1370377E-04 Eh gradient norm : 0.0005571 Eh/α predicted -0.6321772E-05 ( -53.87%) displ. norm : 0.2178243 α lambda -0.1122135E-04 maximum displ.: 0.1151069 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -174.7623160 -0.174762E+03 0.194E-02 0.60 0.0 T 2 -174.7623158 0.216002E-06 0.159E-02 0.60 1.0 T 3 -174.7623159 -0.105558E-06 0.136E-02 0.60 1.0 T 4 -174.7623163 -0.406143E-06 0.424E-03 0.60 2.1 T 5 -174.7623166 -0.238201E-06 0.160E-03 0.60 5.5 T 6 -174.7623166 -0.382904E-07 0.298E-04 0.60 29.6 T 7 -174.7623166 0.120832E-08 0.378E-04 0.60 23.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449658 Eh change -0.1271629E-04 Eh gradient norm : 0.0005698 Eh/α predicted -0.5730081E-05 ( -54.94%) displ. norm : 0.2114173 α lambda -0.1065412E-04 maximum displ.: 0.1122702 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -174.7624139 -0.174762E+03 0.199E-02 0.59 0.0 T 2 -174.7624137 0.194192E-06 0.171E-02 0.59 1.0 T 3 -174.7624140 -0.344082E-06 0.132E-02 0.59 1.0 T 4 -174.7624144 -0.328736E-06 0.278E-03 0.59 3.2 T 5 -174.7624145 -0.128032E-06 0.128E-03 0.59 6.9 T 6 -174.7624145 -0.149618E-07 0.351E-04 0.59 25.2 T 7 -174.7624145 0.331556E-08 0.498E-04 0.59 17.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449778 Eh change -0.1192125E-04 Eh gradient norm : 0.0006058 Eh/α predicted -0.5434946E-05 ( -54.41%) displ. norm : 0.2126045 α lambda -0.9837725E-05 maximum displ.: 0.1138990 α in ANC's #4, #2, #8, ... * RMSD in coord.: 0.4027032 α energy gain -0.4034027E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9899878680193583E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010010 0.010017 0.010036 0.010068 0.010125 0.010219 0.010264 0.010310 0.010345 0.010400 0.010474 Highest eigenvalues 2.022157 2.022583 2.031119 2.032396 2.033041 2.423681 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -174.7620921 -0.174762E+03 0.198E-02 0.59 0.0 T 2 -174.7620914 0.666767E-06 0.166E-02 0.59 1.0 T 3 -174.7620911 0.293417E-06 0.157E-02 0.59 1.0 T 4 -174.7620921 -0.999376E-06 0.893E-03 0.59 1.0 T 5 -174.7620927 -0.552536E-06 0.860E-04 0.59 10.3 T 6 -174.7620927 -0.159907E-07 0.491E-04 0.59 18.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.074 sec * total energy : -171.9449887 Eh change -0.1090170E-04 Eh gradient norm : 0.0006675 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0252069 α lambda -0.5178395E-06 maximum displ.: 0.0081177 α in ANC's #20, #18, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -174.7625366 -0.174763E+03 0.799E-03 0.59 0.0 T 2 -174.7625366 0.667101E-07 0.951E-03 0.59 1.0 T 3 -174.7625370 -0.418071E-06 0.370E-03 0.59 2.4 T 4 -174.7625370 0.796391E-08 0.271E-03 0.59 3.3 T 5 -174.7625370 -0.785762E-07 0.624E-04 0.59 14.2 T 6 -174.7625370 -0.559442E-08 0.265E-04 0.59 33.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.073 sec * total energy : -171.9449920 Eh change -0.3364515E-05 Eh gradient norm : 0.0008439 Eh/α predicted -0.2323359E-05 ( -30.95%) displ. norm : 0.0759355 α lambda -0.1100320E-04 maximum displ.: 0.0256704 α in ANC's #18, #20, #17, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0312193 Eh -19.5904 kcal/mol total RMSD : 0.5911437 a0 0.3128 Å total power (kW/mol): -1.8628679 (step) -9.3990 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.721 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.364 sec ( 4.173%) ANC generation ... 0 min, 0.034 sec ( 0.384%) coordinate transformation ... 0 min, 0.004 sec ( 0.051%) single point calculation ... 0 min, 8.202 sec ( 94.049%) optimization log ... 0 min, 0.042 sec ( 0.486%) hessian update ... 0 min, 0.004 sec ( 0.043%) rational function ... 0 min, 0.016 sec ( 0.184%) ================ final structure: ================ 128 xtb: 6.5.1 (b24c23e) N -2.96346734588586 -3.81219907680845 2.46818913222339 C -2.46378290853185 -4.66969058904832 1.41954840986685 C -2.05389852215240 -6.02819122382447 2.00710196877938 N -2.98474151414732 -6.42784993255734 3.05921813157574 C -4.30728021181211 -6.74267572500804 2.51177723823693 C -5.35987375797065 -6.48521015476660 3.58843107409020 N -5.10394637559349 -5.18295118368129 4.14930876800692 Mo -3.23127809507371 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-1.63453219261509 2.30384509164705 C -0.59453254416698 -1.98775896974069 1.34513785200865 C 0.40698731823463 -2.88202748874786 1.71268209308495 C 1.41959774886793 -3.21773057715147 0.83353165027031 C 1.46761908388115 -2.66693785356707 -0.44059951205699 C 2.56885608800570 -3.01691356837461 -1.40873152205456 C 3.32945273642555 -1.78509353246869 -1.82416233099587 C 3.37626457995206 -1.37757285172583 -3.15029034747863 C 4.06519918106959 -0.23244882359348 -3.51387042584748 C 4.71570012301550 0.52109102622562 -2.55248184006630 C 4.67419125258523 0.12285859359162 -1.22589576425169 C 3.98616857423451 -1.02106530103838 -0.86562456178033 C 0.48354633813826 -1.75485858329116 -0.80241979873830 C -0.52613676950294 -1.41465773698900 0.07781499792294 C -7.24088114186775 -5.19276181199883 5.44316012181901 C -6.27650658041704 -4.44359411847178 4.50970771771956 C -7.02671647549097 -3.92191052583942 3.24540685355337 C -7.98273920219038 -2.82436667464121 3.58176855820912 C -9.34495531403286 -3.06659624859053 3.72333752906522 C -10.21471111933747 -2.05085015962463 4.07064799089810 C -9.74982927833083 -0.75966326147439 4.29053098715687 C -10.71392680537005 0.33235131102452 4.67939924288534 C -11.43696855645861 -0.03064002205087 5.94998740968017 C -12.80243079894142 -0.28047019776238 5.95827616571936 C -13.44835918680822 -0.63706612250137 7.13031301514275 C -12.73411251383020 -0.74965787362221 8.31037421480954 C -11.37041713300365 -0.50444010091959 8.31200094476990 C -10.72808643181068 -0.14866727721144 7.14037912277017 C -8.39057260554598 -0.51409605861486 4.15164202013176 C -7.52176422941200 -1.53099572554579 3.79995447806080 C -3.81360655514818 -7.48065966698735 7.45833385907987 C -3.26932549011152 -6.10049475722188 7.05102383478945 C -2.22597327805653 -5.58094513744536 8.10345587652264 C -0.99344132617598 -6.41831813423732 8.22722129655982 C -0.95210485612846 -7.52599177419994 9.06939479402235 C 0.17913868707289 -8.31554793627901 9.15079332165101 C 1.31237468219318 -8.01432363709912 8.40484108016250 C 2.53649617054889 -8.89063442327720 8.49322082460080 C 2.94430571113341 -9.12760953056422 9.92253561518883 C 2.96479427687480 -10.40507363725667 10.46560443640648 C 3.32956077072177 -10.60608758199155 11.78637616216596 C 3.67726276767926 -9.52853008931363 12.58208109260415 C 3.65865665726809 -8.24926497799078 12.04973249739100 C 3.29515309310842 -8.05145674125125 10.73044543100316 C 1.28449034326504 -6.89185799654763 7.58786839128849 C 0.15043017244186 -6.10571532515377 7.50127889251966 H -4.60918405683046 -2.66474710208759 0.67441607639479 H -3.00553782756905 -2.45652018686863 -0.04209323594555 H -3.85114179668201 -1.07087133990083 0.65462943713104 H -3.70879205036034 -1.97552180681396 2.89237655358818 H -1.92386437179250 -0.57186871591751 2.20577901984625 H -1.33978471196914 -1.82175054703574 3.32234239097926 H 0.38702580159243 -3.31843090103237 2.70129262822595 H 2.18512333735078 -3.91591471527472 1.14499840213995 H 2.14005119629029 -3.49637326925400 -2.29296374116665 H 3.25364767559250 -3.72654905076693 -0.93703754244129 H 2.87007328402991 -1.96060605615926 -3.90772688407222 H 4.09295060246489 0.07161391128444 -4.55077984077350 H 5.25301955135716 1.41513123833212 -2.83435399384617 H 5.17929070145384 0.70742493947865 -0.47001510978288 H 3.94958227687327 -1.32663838132173 0.17063931233085 H 0.51790693269689 -1.29811731578416 -1.78202562487542 H -1.26678449075678 -0.68642877170549 -0.22072722389295 H -6.68858561967541 -5.58938945706530 6.29325240034517 H -8.00933782064299 -4.51403976157336 5.80783105060724 H -7.72766427997200 -6.02027522468964 4.93207165421184 H -5.92499915280461 -3.55190269344912 5.04737367447726 H -6.25607106128273 -3.55482020481127 2.56191659971866 H -7.55784421319868 -4.74613865906645 2.76676004646999 H -9.72937674112612 -4.06318810851539 3.55543348701885 H -11.27034832570325 -2.25940127334904 4.17588880799392 H -10.16735768121020 1.26780871774768 4.82098287466205 H -11.43930068993418 0.48055966924735 3.87512988052007 H -13.36855446491719 -0.19401534426424 5.04076110497438 H -14.51231094262707 -0.82755059852129 7.12093471441414 H -13.23695081502404 -1.02837657290695 9.22523934503034 H -10.80695896323939 -0.59153906633389 9.23021551122111 H -9.66331300812887 0.03769860482952 7.14327915679882 H -8.00795141461617 0.48484695113754 4.31291351806920 H -6.46726986816821 -1.32049987694994 3.68091210065306 H -4.52594544536308 -7.82308353461599 6.71043709551592 H -3.02075164674846 -8.21776863057415 7.55078260226639 H -4.32546362374929 -7.40631812627957 8.41548634325592 H -4.11468466622683 -5.39504240760916 7.11336746778613 H -1.94282483517079 -4.57123766155379 7.79192885135055 H -2.73305277194121 -5.52329011341713 9.06939836065868 H -1.81352559624713 -7.77009226312453 9.67535942714851 H 0.18896586452946 -9.17383559956658 9.80874835848861 H 3.35930181093948 -8.41461130051682 7.95318668547034 H 2.32866381457623 -9.84982666297008 8.00969882283024 H 2.69302843959743 -11.25235291343366 9.85056645417309 H 3.34057899436890 -11.60688888585248 12.19471588411393 H 3.96105039975264 -9.68364268288410 13.61306613349498 H 3.92861157193379 -7.40364292166060 12.66643124755075 H 3.27637460815090 -7.05242614845623 10.31773835530543 H 2.16019293577154 -6.62605994223290 7.01087260240075 H 0.14930896162735 -5.23723383699072 6.85704510708150 N -3.57595989506203 -2.73164249704340 5.66425659804905 H -4.04779076779386 -2.98191416063201 6.52867768716975 H -4.07519438839611 -1.95464338210301 5.24088371172095 H -2.63551326465452 -2.41966626835825 5.89426267673855 N -1.47887241197180 -4.18201711392508 4.58748505904341 N -0.47898990644750 -3.78038853697825 4.95213083901661 Bond Distances (Angstroems) --------------------------- N1-C2=1.4438 N1-Mo8=2.0024 N1-C25=1.4339 C2-N1=1.4438 C2-C3=1.5358 C2-H20=1.1011 C2-H21=1.1072 C3-C2=1.5358 C3-N4=1.4605 C3-H22=1.0936 C3-H23=1.1023 N4-C3=1.4605 N4-C5=1.4656 N4-Mo8=2.1425 N4-C11=1.4720 C5-N4=1.4656 C5-C6=1.5276 C5-H18=1.0911 C5-H19=1.1001 C6-C5=1.5276 C6-N7=1.4408 C6-H16=1.0993 C6-H17=1.1053 N7-C6=1.4408 N7-Mo8=1.9449 N7-C41=1.4323 Mo8-N1=2.0024 Mo8-N4=2.1425 Mo8-N7=1.9449 Mo8-N9=2.0191 Mo8-C10=2.8523 Mo8-N123=2.4188 Mo8-N127=1.8485 N9-Mo8=2.0191 N9-C10=1.4366 N9-C57=1.4255 C10-Mo8=2.8523 C10-N9=1.4366 C10-C11=1.5403 C10-H12=1.0961 C10-H13=1.1024 C11-N4=1.4720 C11-C10=1.5403 C11-H14=1.0929 C11-H15=1.0974 H12-C10=1.0961 H13-C10=1.1024 H14-C11=1.0929 H15-C11=1.0974 H16-C6=1.0993 H17-C6=1.1053 H18-C5=1.0911 H19-C5=1.1001 H20-C2=1.1011 H21-C2=1.1072 H22-C3=1.0936 H23-C3=1.1023 C24-C25=1.5368 C24-H72=1.0886 C24-H73=1.0865 C24-H74=1.0879 C25-N1=1.4339 C25-C24=1.5368 C25-C26=1.5695 C25-H75=1.1025 C26-C25=1.5695 C26-C27=1.4963 C26-H76=1.0930 C26-H77=1.0925 C27-C26=1.4963 C27-C28=1.3921 C27-C39=1.3926 C28-C27=1.3921 C28-C29=1.3824 C28-H78=1.0808 C29-C28=1.3824 C29-C30=1.3889 C29-H79=1.0819 C30-C29=1.3889 C30-C31=1.5075 C30-C38=1.3897 C31-C30=1.5075 C31-C32=1.5061 C31-H80=1.0934 C31-H81=1.0932 C32-C31=1.5061 C32-C33=1.3881 C32-C37=1.3906 C33-C32=1.3881 C33-C34=1.3850 C33-H82=1.0816 C34-C33=1.3850 C34-C35=1.3839 C34-H83=1.0809 C35-C34=1.3839 C35-C36=1.3857 C35-H84=1.0805 C36-C35=1.3857 C36-C37=1.3827 C36-H85=1.0808 C37-C32=1.3906 C37-C36=1.3827 C37-H86=1.0810 C38-C30=1.3897 C38-C39=1.3820 C38-H87=1.0814 C39-C27=1.3926 C39-C38=1.3820 C39-H88=1.0807 C40-C41=1.5371 C40-H89=1.0886 C40-H90=1.0882 C40-H91=1.0876 C41-N7=1.4323 C41-C40=1.5371 C41-C42=1.5599 C41-H92=1.0990 C42-C41=1.5599 C42-C43=1.4939 C42-H93=1.0935 C42-H94=1.0911 C43-C42=1.4939 C43-C44=1.3908 C43-C55=1.3903 C44-C43=1.3908 C44-C45=1.3816 C44-H95=1.0813 C45-C44=1.3816 C45-C46=1.3898 C45-H96=1.0812 C46-C45=1.3898 C46-C47=1.5077 C46-C54=1.3882 C47-C46=1.5077 C47-C48=1.5063 C47-H97=1.0926 C47-H98=1.0932 C48-C47=1.5063 C48-C49=1.3882 C48-C53=1.3905 C49-C48=1.3882 C49-C50=1.3849 C49-H99=1.0816 C50-C49=1.3849 C50-C51=1.3840 C50-H100=1.0809 C51-C50=1.3840 C51-C52=1.3856 C51-H101=1.0805 C52-C51=1.3856 C52-C53=1.3827 C52-H102=1.0808 C53-C48=1.3905 C53-C52=1.3827 C53-H103=1.0810 C54-C46=1.3882 C54-C55=1.3830 C54-H104=1.0818 C55-C43=1.3903 C55-C54=1.3830 C55-H105=1.0819 C56-C57=1.5385 C56-H106=1.0881 C56-H107=1.0865 C56-H108=1.0880 C57-N9=1.4255 C57-C56=1.5385 C57-C58=1.5704 C57-H109=1.1028 C58-C57=1.5704 C58-C59=1.4952 C58-H110=1.0940 C58-H111=1.0925 C59-C58=1.4952 C59-C60=1.3921 C59-C71=1.3904 C60-C59=1.3921 C60-C61=1.3819 C60-H112=1.0811 C61-C60=1.3819 C61-C62=1.3897 C61-H113=1.0815 C62-C61=1.3897 C62-C63=1.5080 C62-C70=1.3886 C63-C62=1.5080 C63-C64=1.5051 C63-H114=1.0933 C63-H115=1.0941 C64-C63=1.5051 C64-C65=1.3883 C64-C69=1.3907 C65-C64=1.3883 C65-C66=1.3849 C65-H116=1.0817 C66-C65=1.3849 C66-C67=1.3839 C66-H117=1.0810 C67-C66=1.3839 C67-C68=1.3857 C67-H118=1.0805 C68-C67=1.3857 C68-C69=1.3827 C68-H119=1.0809 C69-C64=1.3907 C69-C68=1.3827 C69-H120=1.0811 C70-C62=1.3886 C70-C71=1.3826 C70-H121=1.0819 C71-C59=1.3904 C71-C70=1.3826 C71-H122=1.0813 H72-C24=1.0886 H73-C24=1.0865 H74-C24=1.0879 H75-C25=1.1025 H76-C26=1.0930 H77-C26=1.0925 H78-C28=1.0808 H79-C29=1.0819 H80-C31=1.0934 H81-C31=1.0932 H82-C33=1.0816 H83-C34=1.0809 H84-C35=1.0805 H85-C36=1.0808 H86-C37=1.0810 H87-C38=1.0814 H88-C39=1.0807 H89-C40=1.0886 H90-C40=1.0882 H91-C40=1.0876 H92-C41=1.0990 H93-C42=1.0935 H94-C42=1.0911 H95-C44=1.0813 H96-C45=1.0812 H97-C47=1.0926 H98-C47=1.0932 H99-C49=1.0816 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0810 H104-C54=1.0818 H105-C55=1.0819 H106-C56=1.0881 H107-C56=1.0865 H108-C56=1.0880 H109-C57=1.1028 H110-C58=1.0940 H111-C58=1.0925 H112-C60=1.0811 H113-C61=1.0815 H114-C63=1.0933 H115-C63=1.0941 H116-C65=1.0817 H117-C66=1.0810 H118-C67=1.0805 H119-C68=1.0809 H120-C69=1.0811 H121-C70=1.0819 H122-C71=1.0813 N123-Mo8=2.4188 N123-H124=1.0161 N123-H125=1.0160 N123-H126=1.0172 H124-N123=1.0161 H125-N123=1.0160 H126-N123=1.0172 N127-Mo8=1.8485 N127-N128=1.1376 N128-N127=1.1376 C H Rav=1.0887 sigma=0.0078 Rmin=1.0805 Rmax=1.1072 63 C C Rav=1.4327 sigma=0.0665 Rmin=1.3816 Rmax=1.5704 54 N H Rav=1.0164 sigma=0.0005 Rmin=1.0160 Rmax=1.0172 3 N C Rav=1.4457 sigma=0.0154 Rmin=1.4255 Rmax=1.4720 9 N N Rav=1.1376 sigma=0.0000 Rmin=1.1376 Rmax=1.1376 1 Mo C Rav=2.8523 sigma=0.0000 Rmin=2.8523 Rmax=2.8523 1 Mo N Rav=2.0627 sigma=0.1819 Rmin=1.8485 Rmax=2.4188 6 selected bond angles (degree) -------------------- Mo8-N1-C2=116.18 C25-N1-C2=115.34 C25-N1-Mo8=127.92 C3-C2-N1=109.87 H20-C2-N1=111.94 H20-C2-C3=108.10 H21-C2-N1=111.05 H21-C2-C3=109.51 H21-C2-H20=106.26 N4-C3-C2=110.34 H22-C3-C2=108.39 H22-C3-N4=107.20 H23-C3-C2=110.36 H23-C3-N4=111.41 H23-C3-H22=109.03 C5-N4-C3=111.40 Mo8-N4-C3=104.58 Mo8-N4-C5=106.35 C11-N4-C3=112.64 C11-N4-C5=110.65 C11-N4-Mo8=110.89 C6-C5-N4=108.80 H18-C5-N4=108.22 H18-C5-C6=107.25 H19-C5-N4=111.18 H19-C5-C6=112.24 H19-C5-H18=109.00 N7-C6-C5=107.72 H16-C6-C5=108.49 H16-C6-N7=113.14 H17-C6-C5=109.90 H17-C6-N7=110.41 H17-C6-H16=107.15 Mo8-N7-C6=115.56 C41-N7-C6=114.78 C41-N7-Mo8=129.63 N4-Mo8-N1= 80.55 N7-Mo8-N1=101.06 N7-Mo8-N4= 82.11 N9-Mo8-N1=153.82 N9-Mo8-N4= 80.22 N9-Mo8-N7= 93.71 C10-Mo8-N1=125.86 C10-Mo8-N4= 57.05 C10-Mo8-N7=104.22 C10-Mo8-N9= 28.23 N123-Mo8-N1=101.29 N123-Mo8-N4=177.69 N123-Mo8-N7= 96.13 N123-Mo8-N9= 98.44 N123-Mo8-C10=122.22 N127-Mo8-N1= 85.39 N127-Mo8-N4=101.95 N127-Mo8-N7=172.93 N127-Mo8-N9= 81.39 N127-Mo8-C10= 73.76 N127-Mo8-N123= 79.65 C10-N9-Mo8=110.11 C57-N9-Mo8=130.55 C57-N9-C10=119.33 N9-C10-Mo8= 41.66 C11-C10-Mo8= 80.16 C11-C10-N9=108.39 H12-C10-Mo8=154.28 H12-C10-N9=113.57 H12-C10-C11=109.12 H13-C10-Mo8= 91.83 H13-C10-N9=110.30 H13-C10-C11=108.37 H13-C10-H12=106.98 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=351.55 C3-C2-N1-C25=163.72 H20-C2-N1-Mo8=231.44 H20-C2-N1-C25= 43.61 H21-C2-N1-Mo8=112.85 H21-C2-N1-C25=285.02 N4-C3-C2-N1= 37.53 N4-C3-C2-H20=159.95 N4-C3-C2-H21=275.31 H22-C3-C2-N1=280.42 H22-C3-C2-H20= 42.84 H22-C3-C2-H21=158.20 H23-C3-C2-N1=161.09 H23-C3-C2-H20=283.50 H23-C3-C2-H21= 38.87 C5-N4-C3-C2= 68.46 C5-N4-C3-H22=186.30 C5-N4-C3-H23=305.51 Mo8-N4-C3-C2=313.98 Mo8-N4-C3-H22= 71.82 Mo8-N4-C3-H23=191.04 C11-N4-C3-C2=193.48 C11-N4-C3-H22=311.31 C11-N4-C3-H23= 70.53 C6-C5-N4-C3=207.30 C6-C5-N4-Mo8=320.68 C6-C5-N4-C11= 81.18 H18-C5-N4-C3=323.52 H18-C5-N4-Mo8= 76.90 H18-C5-N4-C11=197.40 H19-C5-N4-C3= 83.20 H19-C5-N4-Mo8=196.57 H19-C5-N4-C11=317.08 N7-C6-C5-N4= 48.46 N7-C6-C5-H18=291.62 N7-C6-C5-H19=171.94 H16-C6-C5-N4=171.27 H16-C6-C5-H18= 54.43 H16-C6-C5-H19=294.75 H17-C6-C5-N4=288.13 H17-C6-C5-H18=171.29 H17-C6-C5-H19= 51.61 Mo8-N7-C6-C5=325.82 Mo8-N7-C6-H16=205.91 Mo8-N7-C6-H17= 85.83 C41-N7-C6-C5=144.14 C41-N7-C6-H16= 24.23 C41-N7-C6-H17=264.15 N4-Mo8-N1-C2=346.63 N4-Mo8-N1-C25=175.62 N7-Mo8-N1-C2=266.67 N7-Mo8-N1-C25= 95.66 N9-Mo8-N1-C2= 29.85 N9-Mo8-N1-C25=218.83 C10-Mo8-N1-C2= 23.43 C10-Mo8-N1-C25=212.42 N123-Mo8-N1-C2=168.04 N123-Mo8-N1-C25=357.03 N127-Mo8-N1-C2= 89.57 N127-Mo8-N1-C25=278.56 N1-Mo8-N4-C3= 32.53 N1-Mo8-N4-C5=274.55 N1-Mo8-N4-C11=154.20 N7-Mo8-N4-C3=135.20 N7-Mo8-N4-C5= 17.22 N7-Mo8-N4-C11=256.87 N9-Mo8-N4-C3=230.38 N9-Mo8-N4-C5=112.40 N9-Mo8-N4-C11=352.05 C10-Mo8-N4-C3=247.87 C10-Mo8-N4-C5=129.89 C10-Mo8-N4-C11= 9.54 N123-Mo8-N4-C3=175.75 N123-Mo8-N4-C5= 57.77 N123-Mo8-N4-C11=297.42 N127-Mo8-N4-C3=309.33 N127-Mo8-N4-C5=191.35 N127-Mo8-N4-C11= 71.00 N1-Mo8-N7-C6= 88.70 N1-Mo8-N7-C41=270.68 N4-Mo8-N7-C6= 10.00 N4-Mo8-N7-C41=191.98 N9-Mo8-N7-C6=290.42 N9-Mo8-N7-C41=112.40 C10-Mo8-N7-C6=316.99 C10-Mo8-N7-C41=138.97 N123-Mo8-N7-C6=191.51 N123-Mo8-N7-C41= 13.49 N127-Mo8-N7-C6=244.49 N127-Mo8-N7-C41= 66.47 C10-N9-Mo8-N1=348.96 C10-N9-Mo8-N4= 32.23 C10-N9-Mo8-N7=113.56 C10-N9-Mo8-N123=210.33 C10-N9-Mo8-N127=288.43 C57-N9-Mo8-N1=169.97 C57-N9-Mo8-N4=213.24 C57-N9-Mo8-N7=294.57 C57-N9-Mo8-C10=181.01 C57-N9-Mo8-N123= 31.34 C57-N9-Mo8-N127=109.44 Mo8-C10-N9-C57=179.12 C11-C10-N9-Mo8=310.14 C11-C10-N9-C57=129.26 H12-C10-N9-Mo8=188.70 H12-C10-N9-C57= 7.82 H13-C10-N9-Mo8= 68.63 H13-C10-N9-C57=247.75 CMA Distance (Angstroems) --------------------------- R(CMA): 1.8229 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 320 : : # atomic orbitals 319 : : # shells 191 : : # electrons 323 : : 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 -174.7625370 -0.174763E+03 0.256E-04 0.59 0.0 T 2 -174.7625370 0.391768E-08 0.638E-04 0.59 13.9 T 3 -174.7625371 -0.482962E-08 0.676E-05 0.59 130.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6647519 -18.0888 ... ... ... ... 156 2.0000 -0.3601454 -9.8001 157 2.0000 -0.3543550 -9.6425 158 2.0000 -0.3365437 -9.1578 159 2.0000 -0.3073876 -8.3644 160 2.0000 -0.3032279 -8.2513 161 2.0000 -0.2818226 -7.6688 162 1.0000 -0.2586859 -7.0392 (HOMO) 163 0.0000 -0.2368994 -6.4464 (LUMO) 164 -0.2218283 -6.0363 165 -0.2204481 -5.9987 166 -0.2191783 -5.9641 167 -0.2184895 -5.9454 ... ... ... 319 2.0089113 54.6653 ------------------------------------------------------------- HL-Gap 0.0217865 Eh 0.5928 eV Fermi-level -0.2590235 Eh -7.0484 eV SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.003 sec ( 1.985%) Dispersion ... 0 min, 0.002 sec ( 1.581%) classical contributions ... 0 min, 0.000 sec ( 0.249%) integral evaluation ... 0 min, 0.011 sec ( 8.877%) iterations ... 0 min, 0.039 sec ( 29.921%) molecular gradient ... 0 min, 0.073 sec ( 56.389%) printout ... 0 min, 0.001 sec ( 0.979%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.944992027579 Eh :: :: total w/o Gsasa/hb -171.884835012740 Eh :: :: gradient norm 0.000842012760 Eh/a0 :: :: HOMO-LUMO gap 0.592839604461 eV :: ::.................................................:: :: SCC energy -174.762537050321 Eh :: :: -> isotropic ES 0.083150827896 Eh :: :: -> anisotropic ES 0.038745431677 Eh :: :: -> anisotropic XC 0.117401803610 Eh :: :: -> dispersion -0.173529039963 Eh :: :: -> Gsolv -0.063126864543 Eh :: :: -> Gelec -0.002969849704 Eh :: :: -> Gsasa -0.064680894711 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.812981042124 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00084 estimated CPU time 55.25 min estimated wall time 6.91 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.75 -4.62 4.99 5.18 6.15 10.42 eigval : 12.88 15.80 17.40 22.65 22.89 24.80 eigval : 27.34 30.43 31.14 37.17 37.52 43.48 eigval : 45.26 49.10 54.69 63.23 72.95 80.37 eigval : 91.27 94.70 100.75 103.08 114.53 128.03 eigval : 133.14 134.72 136.69 147.70 150.72 161.51 eigval : 169.95 177.93 183.07 196.65 200.61 204.56 eigval : 205.02 217.07 219.42 225.99 238.70 243.49 eigval : 252.86 263.54 275.67 277.45 284.07 286.17 eigval : 301.30 305.48 309.72 312.34 324.67 328.60 eigval : 332.07 338.38 342.82 351.23 356.28 366.43 eigval : 370.44 371.80 373.07 374.62 376.08 379.80 eigval : 381.76 384.95 394.08 400.42 408.28 416.86 eigval : 422.24 425.23 430.63 433.04 441.34 450.22 eigval : 451.37 457.80 465.72 493.15 494.25 494.94 eigval : 505.26 517.27 526.45 530.97 536.94 560.94 eigval : 567.04 571.44 572.30 577.70 590.01 591.00 eigval : 591.12 593.09 611.45 611.51 611.82 640.81 eigval : 646.88 650.41 662.28 663.10 667.95 679.44 eigval : 697.69 698.57 736.83 738.46 742.21 760.02 eigval : 760.25 784.64 791.99 802.56 815.34 816.83 eigval : 823.80 829.58 835.36 836.83 842.32 851.21 eigval : 857.27 871.51 873.00 875.40 876.17 876.83 eigval : 877.24 879.17 880.45 881.17 883.40 896.28 eigval : 898.43 898.51 899.21 904.44 906.26 913.93 eigval : 917.37 920.53 924.82 926.61 927.24 927.85 eigval : 928.03 930.24 930.85 931.41 931.81 934.58 eigval : 934.62 935.14 938.86 953.45 959.39 980.99 eigval : 985.94 987.19 987.29 987.52 988.65 1015.23 eigval : 1017.63 1020.56 1027.24 1031.77 1038.77 1045.45 eigval : 1053.43 1058.58 1064.37 1071.74 1075.72 1081.14 eigval : 1084.22 1084.33 1084.59 1085.34 1089.04 1096.75 eigval : 1115.39 1115.47 1116.98 1120.48 1121.79 1135.25 eigval : 1136.67 1138.24 1141.37 1145.20 1148.72 1149.23 eigval : 1153.61 1156.70 1175.56 1178.49 1180.60 1182.22 eigval : 1185.74 1196.84 1198.58 1198.70 1198.90 1201.20 eigval : 1202.07 1203.51 1204.23 1208.41 1210.86 1211.45 eigval : 1215.12 1222.03 1225.57 1226.47 1227.27 1227.85 eigval : 1234.21 1240.53 1247.37 1251.72 1256.89 1258.06 eigval : 1264.73 1266.88 1271.51 1274.19 1274.54 1275.68 eigval : 1288.88 1291.60 1291.79 1297.62 1301.91 1303.65 eigval : 1304.86 1306.49 1308.62 1310.01 1318.56 1323.88 eigval : 1324.08 1324.39 1325.12 1327.18 1329.58 1329.97 eigval : 1331.42 1332.04 1334.99 1336.04 1338.88 1344.42 eigval : 1387.01 1393.21 1394.16 1418.60 1418.88 1418.91 eigval : 1439.42 1439.64 1440.00 1448.91 1457.49 1458.72 eigval : 1461.78 1462.40 1464.32 1465.15 1465.43 1470.91 eigval : 1473.02 1479.33 1479.64 1479.96 1481.57 1492.55 eigval : 1494.06 1497.51 1498.20 1499.34 1500.07 1503.14 eigval : 1505.76 1511.10 1513.99 1515.07 1524.13 1576.89 eigval : 1578.48 1580.77 1590.92 1590.96 1591.64 1602.31 eigval : 1602.99 1603.03 1606.59 1607.49 1609.74 2087.96 eigval : 2745.78 2772.16 2808.86 2817.20 2817.39 2845.23 eigval : 2862.74 2864.77 2871.20 2874.27 2897.59 2914.99 eigval : 2945.84 2947.88 2951.12 2952.63 2952.95 2953.40 eigval : 2957.73 2957.87 2958.07 2961.82 2964.27 2970.09 eigval : 2976.95 2978.27 2985.02 3016.77 3018.28 3018.98 eigval : 3020.07 3023.16 3023.72 3030.20 3040.42 3044.49 eigval : 3049.45 3053.87 3054.64 3057.68 3058.16 3058.86 eigval : 3059.36 3059.39 3061.02 3061.82 3063.38 3064.02 eigval : 3064.27 3068.71 3068.78 3070.43 3070.50 3073.68 eigval : 3074.13 3074.43 3074.48 3075.37 3075.74 3082.68 eigval : 3085.04 3085.40 3085.99 3373.71 3397.22 3406.23 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6647521 -18.0888 ... ... ... ... 150 2.0000 -0.3912043 -10.6452 151 2.0000 -0.3905025 -10.6261 152 2.0000 -0.3855716 -10.4919 153 2.0000 -0.3822177 -10.4007 154 2.0000 -0.3797832 -10.3344 155 2.0000 -0.3763347 -10.2406 156 2.0000 -0.3601452 -9.8000 157 2.0000 -0.3543552 -9.6425 158 2.0000 -0.3365434 -9.1578 159 2.0000 -0.3073877 -8.3644 160 2.0000 -0.3032276 -8.2512 161 2.0000 -0.2818225 -7.6688 162 1.0000 -0.2586858 -7.0392 (HOMO) 163 0.0000 -0.2368994 -6.4464 (LUMO) 164 -0.2218284 -6.0363 165 -0.2204481 -5.9987 166 -0.2191782 -5.9641 167 -0.2184896 -5.9454 168 -0.2183893 -5.9427 169 -0.2183080 -5.9405 170 -0.2164335 -5.8895 171 -0.2116317 -5.7588 172 -0.2110613 -5.7433 173 -0.2100813 -5.7166 ... ... ... 319 2.0089111 54.6653 ------------------------------------------------------------- HL-Gap 0.0217863 Eh 0.5928 eV Fermi-level -0.2590234 Eh -7.0484 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.282 27.290 7.759 2 6 C 3.856 0.033 19.990 6.359 3 6 C 3.922 0.000 20.514 6.437 4 7 N 3.558 -0.044 22.085 6.980 5 6 C 3.897 -0.002 20.561 6.446 6 6 C 3.916 0.038 19.873 6.336 7 7 N 2.679 -0.301 27.748 7.824 8 42 Mo 5.924 0.204 383.572 40.281 9 7 N 2.673 -0.279 27.214 7.748 10 6 C 3.934 0.030 20.006 6.356 11 6 C 3.831 -0.007 20.675 6.470 12 1 H 0.924 0.021 2.723 2.581 13 1 H 0.923 0.036 2.502 2.474 14 1 H 0.924 0.060 2.196 2.317 15 1 H 0.924 0.039 2.464 2.455 16 1 H 0.923 0.013 2.850 2.640 17 1 H 0.922 0.020 2.735 2.586 18 1 H 0.924 0.071 2.070 2.250 19 1 H 0.923 0.030 2.582 2.513 20 1 H 0.923 0.024 2.669 2.555 21 1 H 0.922 0.015 2.809 2.621 22 1 H 0.924 0.070 2.085 2.258 23 1 H 0.923 0.034 2.537 2.491 24 6 C 3.751 -0.103 22.533 6.769 25 6 C 3.821 0.066 19.468 6.279 26 6 C 3.804 -0.073 21.900 6.662 27 6 C 2.966 0.013 27.718 8.636 28 6 C 2.924 -0.042 29.049 8.839 29 6 C 2.922 -0.043 29.075 8.843 30 6 C 2.971 0.007 27.853 8.657 31 6 C 3.813 -0.066 21.758 6.639 32 6 C 2.972 0.017 27.630 8.622 33 6 C 2.924 -0.040 28.983 8.829 34 6 C 2.919 -0.033 28.814 8.803 35 6 C 2.920 -0.035 28.883 8.813 36 6 C 2.919 -0.032 28.799 8.800 37 6 C 2.925 -0.037 28.925 8.820 38 6 C 2.923 -0.042 29.044 8.838 39 6 C 2.923 -0.044 29.103 8.847 40 6 C 3.751 -0.102 22.517 6.767 41 6 C 3.838 0.064 19.478 6.279 42 6 C 3.807 -0.067 21.774 6.643 43 6 C 2.968 0.008 27.849 8.656 44 6 C 2.924 -0.040 29.006 8.832 45 6 C 2.923 -0.041 29.011 8.833 46 6 C 2.972 0.009 27.805 8.649 47 6 C 3.813 -0.067 21.770 6.641 48 6 C 2.972 0.017 27.630 8.622 49 6 C 2.924 -0.039 28.971 8.827 50 6 C 2.919 -0.032 28.808 8.802 51 6 C 2.920 -0.035 28.878 8.812 52 6 C 2.919 -0.032 28.805 8.801 53 6 C 2.925 -0.038 28.947 8.823 54 6 C 2.922 -0.043 29.064 8.841 55 6 C 2.925 -0.043 29.072 8.842 56 6 C 3.751 -0.101 22.493 6.764 57 6 C 3.806 0.067 19.457 6.279 58 6 C 3.804 -0.071 21.848 6.654 59 6 C 2.967 0.013 27.726 8.637 60 6 C 2.924 -0.044 29.081 8.844 61 6 C 2.923 -0.042 29.047 8.838 62 6 C 2.971 0.008 27.844 8.655 63 6 C 3.813 -0.066 21.758 6.639 64 6 C 2.971 0.017 27.626 8.622 65 6 C 2.924 -0.040 28.984 8.829 66 6 C 2.919 -0.033 28.816 8.803 67 6 C 2.920 -0.036 28.884 8.813 68 6 C 2.919 -0.032 28.798 8.800 69 6 C 2.925 -0.037 28.917 8.819 70 6 C 2.923 -0.042 29.054 8.839 71 6 C 2.924 -0.040 28.996 8.831 72 1 H 0.925 0.035 2.520 2.482 73 1 H 0.925 0.037 2.493 2.469 74 1 H 0.925 0.032 2.556 2.500 75 1 H 0.923 0.028 2.609 2.526 76 1 H 0.924 0.031 2.566 2.505 77 1 H 0.924 0.044 2.399 2.422 78 1 H 0.926 0.039 2.456 2.451 79 1 H 0.925 0.022 2.696 2.568 80 1 H 0.924 0.044 2.400 2.423 81 1 H 0.924 0.044 2.390 2.418 82 1 H 0.925 0.028 2.609 2.526 83 1 H 0.926 0.028 2.608 2.526 84 1 H 0.926 0.028 2.621 2.532 85 1 H 0.926 0.028 2.616 2.529 86 1 H 0.926 0.029 2.601 2.522 87 1 H 0.925 0.023 2.683 2.561 88 1 H 0.926 0.028 2.615 2.529 89 1 H 0.925 0.034 2.526 2.485 90 1 H 0.925 0.026 2.640 2.541 91 1 H 0.925 0.028 2.610 2.526 92 1 H 0.923 0.030 2.591 2.517 93 1 H 0.924 0.046 2.365 2.405 94 1 H 0.924 0.028 2.614 2.528 95 1 H 0.925 0.026 2.651 2.546 96 1 H 0.926 0.025 2.654 2.547 97 1 H 0.924 0.045 2.378 2.412 98 1 H 0.924 0.045 2.388 2.416 99 1 H 0.925 0.029 2.607 2.525 100 1 H 0.926 0.028 2.610 2.526 101 1 H 0.926 0.028 2.620 2.531 102 1 H 0.926 0.029 2.607 2.525 103 1 H 0.926 0.030 2.589 2.516 104 1 H 0.925 0.027 2.636 2.539 105 1 H 0.925 0.024 2.667 2.554 106 1 H 0.925 0.036 2.506 2.476 107 1 H 0.925 0.034 2.531 2.488 108 1 H 0.925 0.030 2.588 2.516 109 1 H 0.923 0.031 2.566 2.505 110 1 H 0.924 0.034 2.534 2.490 111 1 H 0.924 0.032 2.552 2.498 112 1 H 0.926 0.027 2.630 2.536 113 1 H 0.925 0.022 2.699 2.569 114 1 H 0.924 0.045 2.384 2.415 115 1 H 0.924 0.044 2.395 2.420 116 1 H 0.925 0.028 2.613 2.528 117 1 H 0.926 0.028 2.613 2.528 118 1 H 0.926 0.027 2.624 2.533 119 1 H 0.926 0.028 2.617 2.530 120 1 H 0.926 0.029 2.604 2.523 121 1 H 0.925 0.023 2.687 2.564 122 1 H 0.925 0.039 2.466 2.456 123 7 N 3.239 -0.317 28.147 7.880 124 1 H 0.860 0.203 1.089 1.635 125 1 H 0.860 0.200 1.104 1.646 126 1 H 0.860 0.212 1.049 1.604 127 7 N 1.837 -0.012 22.185 6.980 128 7 N 1.035 -0.274 26.378 7.360 Mol. C6AA /au·bohr⁶ : 187715.333534 Mol. C8AA /au·bohr⁸ : 4893030.607010 Mol. α(0) /au : 688.574064 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 3.217 -- 25 C 1.031 2 C 1.018 8 Mo 0.854 2 6 C 3.994 -- 1 N 1.018 3 C 0.983 20 H 0.951 21 H 0.946 3 6 C 3.975 -- 2 C 0.983 4 N 0.976 23 H 0.965 22 H 0.951 4 7 N 3.534 -- 3 C 0.976 5 C 0.967 11 C 0.967 8 Mo 0.501 5 6 C 3.971 -- 6 C 0.985 4 N 0.967 19 H 0.966 18 H 0.949 6 6 C 3.992 -- 7 N 1.022 5 C 0.985 16 H 0.959 17 H 0.941 7 7 N 3.226 -- 41 C 1.033 6 C 1.022 8 Mo 0.909 8 42 Mo 5.892 -- 127 N 1.064 7 N 0.909 1 N 0.854 9 N 0.791 4 N 0.501 128 N 0.499 123 N 0.419 9 7 N 3.140 -- 57 C 1.039 10 C 1.025 8 Mo 0.791 10 6 C 3.994 -- 9 N 1.025 11 C 0.971 12 H 0.961 13 H 0.938 11 6 C 3.963 -- 10 C 0.971 15 H 0.968 4 N 0.967 14 H 0.961 12 1 H 0.998 -- 10 C 0.961 13 1 H 0.994 -- 10 C 0.938 14 1 H 0.996 -- 11 C 0.961 15 1 H 0.998 -- 11 C 0.968 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.998 -- 6 C 0.941 18 1 H 0.995 -- 5 C 0.949 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.951 21 1 H 0.998 -- 2 C 0.946 22 1 H 0.995 -- 3 C 0.951 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.992 -- 25 C 0.990 74 H 0.986 72 H 0.983 73 H 0.983 25 6 C 3.981 -- 1 N 1.031 24 C 0.990 75 H 0.934 26 C 0.930 26 6 C 3.989 -- 27 C 1.026 76 H 0.970 77 H 0.961 25 C 0.930 27 6 C 3.987 -- 28 C 1.396 39 C 1.395 26 C 1.026 30 C 0.103 28 6 C 3.989 -- 29 C 1.451 27 C 1.396 78 H 0.961 38 C 0.108 29 6 C 3.990 -- 28 C 1.451 30 C 1.407 79 H 0.969 39 C 0.104 30 6 C 3.980 -- 29 C 1.407 38 C 1.405 31 C 0.997 27 C 0.103 31 6 C 3.997 -- 32 C 1.000 30 C 0.997 80 H 0.963 81 H 0.963 32 6 C 3.987 -- 33 C 1.417 37 C 1.406 31 C 1.000 35 C 0.110 33 6 C 3.991 -- 34 C 1.439 32 C 1.417 82 H 0.969 36 C 0.109 34 6 C 3.992 -- 35 C 1.443 33 C 1.439 83 H 0.971 37 C 0.112 35 6 C 3.992 -- 34 C 1.443 36 C 1.432 84 H 0.972 32 C 0.110 36 6 C 3.993 -- 37 C 1.453 35 C 1.432 85 H 0.971 33 C 0.109 37 6 C 3.992 -- 36 C 1.453 32 C 1.406 86 H 0.970 34 C 0.112 38 6 C 3.992 -- 39 C 1.455 30 C 1.405 87 H 0.970 28 C 0.108 39 6 C 3.988 -- 38 C 1.455 27 C 1.395 88 H 0.969 29 C 0.104 40 6 C 3.994 -- 41 C 0.988 90 H 0.986 91 H 0.985 89 H 0.983 41 6 C 3.989 -- 7 N 1.033 40 C 0.988 42 C 0.936 92 H 0.933 42 6 C 3.992 -- 43 C 1.024 94 H 0.972 93 H 0.959 41 C 0.936 43 6 C 3.987 -- 55 C 1.402 44 C 1.399 42 C 1.024 46 C 0.104 44 6 C 3.989 -- 45 C 1.456 43 C 1.399 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.456 46 C 1.404 96 H 0.970 55 C 0.109 46 6 C 3.983 -- 54 C 1.411 45 C 1.404 47 C 0.996 43 C 0.104 47 6 C 3.997 -- 48 C 1.000 46 C 0.996 97 H 0.965 98 H 0.963 48 6 C 3.987 -- 49 C 1.417 53 C 1.406 47 C 1.000 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.417 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.452 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.449 46 C 1.411 104 H 0.969 44 C 0.105 55 6 C 3.988 -- 54 C 1.449 43 C 1.402 105 H 0.967 45 C 0.109 56 6 C 3.991 -- 108 H 0.987 57 C 0.986 106 H 0.982 107 H 0.979 57 6 C 3.984 -- 9 N 1.039 56 C 0.986 109 H 0.935 58 C 0.926 58 6 C 3.981 -- 59 C 1.026 111 H 0.971 110 H 0.965 57 C 0.926 59 6 C 3.987 -- 71 C 1.402 60 C 1.396 58 C 1.026 62 C 0.104 60 6 C 3.988 -- 61 C 1.455 59 C 1.396 112 H 0.969 70 C 0.105 61 6 C 3.992 -- 60 C 1.455 62 C 1.405 113 H 0.970 71 C 0.108 62 6 C 3.981 -- 70 C 1.410 61 C 1.405 63 C 0.997 59 C 0.104 63 6 C 3.997 -- 64 C 1.003 62 C 0.997 114 H 0.962 115 H 0.961 64 6 C 3.988 -- 65 C 1.417 69 C 1.406 63 C 1.003 67 C 0.110 65 6 C 3.991 -- 66 C 1.439 64 C 1.417 116 H 0.969 68 C 0.109 66 6 C 3.992 -- 67 C 1.443 65 C 1.439 117 H 0.971 69 C 0.112 67 6 C 3.992 -- 66 C 1.443 68 C 1.432 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.453 67 C 1.432 119 H 0.971 65 C 0.109 69 6 C 3.992 -- 68 C 1.453 64 C 1.406 120 H 0.970 66 C 0.112 70 6 C 3.990 -- 71 C 1.450 62 C 1.410 121 H 0.969 60 C 0.105 71 6 C 3.988 -- 70 C 1.450 59 C 1.402 122 H 0.961 61 C 0.108 72 1 H 0.998 -- 24 C 0.983 73 1 H 0.998 -- 24 C 0.983 74 1 H 0.998 -- 24 C 0.986 75 1 H 0.998 -- 25 C 0.934 76 1 H 0.998 -- 26 C 0.970 77 1 H 0.997 -- 26 C 0.961 78 1 H 0.998 -- 28 C 0.961 79 1 H 0.999 -- 29 C 0.969 80 1 H 0.997 -- 31 C 0.963 81 1 H 0.998 -- 31 C 0.963 82 1 H 0.999 -- 33 C 0.969 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.972 85 1 H 0.999 -- 36 C 0.971 86 1 H 0.999 -- 37 C 0.970 87 1 H 0.999 -- 38 C 0.970 88 1 H 0.999 -- 39 C 0.969 89 1 H 0.998 -- 40 C 0.983 90 1 H 0.999 -- 40 C 0.986 91 1 H 0.999 -- 40 C 0.985 92 1 H 0.999 -- 41 C 0.933 93 1 H 0.997 -- 42 C 0.959 94 1 H 0.999 -- 42 C 0.972 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.998 -- 47 C 0.965 98 1 H 0.997 -- 47 C 0.963 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.967 106 1 H 0.998 -- 56 C 0.982 107 1 H 0.999 -- 56 C 0.979 108 1 H 0.998 -- 56 C 0.987 109 1 H 0.997 -- 57 C 0.935 110 1 H 0.998 -- 58 C 0.965 111 1 H 0.998 -- 58 C 0.971 112 1 H 0.999 -- 60 C 0.969 113 1 H 0.999 -- 61 C 0.970 114 1 H 0.998 -- 63 C 0.962 115 1 H 0.997 -- 63 C 0.961 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.970 121 1 H 0.999 -- 70 C 0.969 122 1 H 0.998 -- 71 C 0.961 123 7 N 3.314 -- 125 H 0.938 124 H 0.936 126 H 0.930 8 Mo 0.419 124 1 H 0.957 -- 123 N 0.936 125 1 H 0.958 -- 123 N 0.938 126 1 H 0.954 -- 123 N 0.930 127 7 N 3.503 -- 128 N 2.302 8 Mo 1.064 128 7 N 2.919 -- 127 N 2.302 8 Mo 0.499 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.243 -0.177 -0.344 full: -1.674 -0.507 -0.482 4.611 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -3.898 9.874 17.211 -15.735 20.481 -13.314 q+dip: -2.999 21.086 22.005 -20.633 14.735 -19.006 full: -3.285 19.364 22.800 -20.930 17.385 -19.515 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 909.1105391 center of mass at/Å : -2.7119003 -4.1969283 4.4811146 moments of inertia/u·Å² : 0.1815659E+05 0.2425590E+05 0.3861243E+05 rotational constants/cm⁻¹ : 0.9284580E-03 0.6949909E-03 0.4365856E-03 * 123 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4438227 2 6 C 3 6 C 1.5358219 3 6 C 4 7 N 1.4605289 4 7 N 5 6 C 1.4655770 5 6 C 6 6 C 1.5275554 6 6 C 7 7 N 1.4408197 1 7 N 8 42 Mo 2.0024158 4 7 N 8 42 Mo 2.1425366 (max) 7 7 N 8 42 Mo 1.9448841 8 42 Mo 9 7 N 2.0191208 9 7 N 10 6 C 1.4366388 4 7 N 11 6 C 1.4720050 10 6 C 11 6 C 1.5403367 10 6 C 12 1 H 1.0961292 10 6 C 13 1 H 1.1024293 11 6 C 14 1 H 1.0928978 11 6 C 15 1 H 1.0973801 6 6 C 16 1 H 1.0992882 6 6 C 17 1 H 1.1052793 5 6 C 18 1 H 1.0910780 5 6 C 19 1 H 1.1001380 2 6 C 20 1 H 1.1010642 2 6 C 21 1 H 1.1072282 3 6 C 22 1 H 1.0935956 3 6 C 23 1 H 1.1022617 1 7 N 25 6 C 1.4339169 24 6 C 25 6 C 1.5367744 27 6 C 28 6 C 1.3920659 28 6 C 29 6 C 1.3823828 29 6 C 30 6 C 1.3889166 32 6 C 33 6 C 1.3881212 33 6 C 34 6 C 1.3849660 34 6 C 35 6 C 1.3839227 35 6 C 36 6 C 1.3856923 32 6 C 37 6 C 1.3906149 36 6 C 37 6 C 1.3826543 30 6 C 38 6 C 1.3896770 27 6 C 39 6 C 1.3925626 38 6 C 39 6 C 1.3820312 7 7 N 41 6 C 1.4322828 40 6 C 41 6 C 1.5370766 43 6 C 44 6 C 1.3908091 44 6 C 45 6 C 1.3816078 45 6 C 46 6 C 1.3898301 48 6 C 49 6 C 1.3881539 49 6 C 50 6 C 1.3849386 50 6 C 51 6 C 1.3839689 51 6 C 52 6 C 1.3855684 48 6 C 53 6 C 1.3904953 52 6 C 53 6 C 1.3827006 46 6 C 54 6 C 1.3882264 43 6 C 55 6 C 1.3902920 54 6 C 55 6 C 1.3829669 9 7 N 57 6 C 1.4254985 56 6 C 57 6 C 1.5385054 59 6 C 60 6 C 1.3920870 60 6 C 61 6 C 1.3819323 61 6 C 62 6 C 1.3897500 64 6 C 65 6 C 1.3882573 65 6 C 66 6 C 1.3848825 66 6 C 67 6 C 1.3838979 67 6 C 68 6 C 1.3857347 64 6 C 69 6 C 1.3906536 68 6 C 69 6 C 1.3826719 62 6 C 70 6 C 1.3885789 59 6 C 71 6 C 1.3903795 70 6 C 71 6 C 1.3826102 24 6 C 72 1 H 1.0885802 24 6 C 73 1 H 1.0864658 24 6 C 74 1 H 1.0878652 25 6 C 75 1 H 1.1025312 26 6 C 76 1 H 1.0929875 26 6 C 77 1 H 1.0924588 28 6 C 78 1 H 1.0808318 29 6 C 79 1 H 1.0818975 31 6 C 80 1 H 1.0934451 31 6 C 81 1 H 1.0931685 33 6 C 82 1 H 1.0816042 34 6 C 83 1 H 1.0809281 35 6 C 84 1 H 1.0804963 36 6 C 85 1 H 1.0808326 37 6 C 86 1 H 1.0809979 38 6 C 87 1 H 1.0813977 39 6 C 88 1 H 1.0807424 40 6 C 89 1 H 1.0885775 40 6 C 90 1 H 1.0881978 40 6 C 91 1 H 1.0876341 41 6 C 92 1 H 1.0989795 42 6 C 93 1 H 1.0935304 42 6 C 94 1 H 1.0911240 44 6 C 95 1 H 1.0812803 45 6 C 96 1 H 1.0811750 47 6 C 97 1 H 1.0926411 47 6 C 98 1 H 1.0931525 49 6 C 99 1 H 1.0815750 50 6 C 100 1 H 1.0809097 51 6 C 101 1 H 1.0805133 52 6 C 102 1 H 1.0808282 53 6 C 103 1 H 1.0809641 54 6 C 104 1 H 1.0818017 55 6 C 105 1 H 1.0818679 56 6 C 106 1 H 1.0881317 56 6 C 107 1 H 1.0865061 56 6 C 108 1 H 1.0879639 57 6 C 109 1 H 1.1028065 58 6 C 110 1 H 1.0939523 58 6 C 111 1 H 1.0924737 60 6 C 112 1 H 1.0811217 61 6 C 113 1 H 1.0815079 63 6 C 114 1 H 1.0932723 63 6 C 115 1 H 1.0940922 65 6 C 116 1 H 1.0816704 66 6 C 117 1 H 1.0809561 67 6 C 118 1 H 1.0805210 68 6 C 119 1 H 1.0808653 69 6 C 120 1 H 1.0810838 70 6 C 121 1 H 1.0818632 71 6 C 122 1 H 1.0813412 123 7 N 124 1 H 1.0161123 123 7 N 125 1 H 1.0159761 (min) 123 7 N 126 1 H 1.0171883 8 42 Mo 127 7 N 1.8484864 127 7 N 128 7 N 1.1375576 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0887442 1.1072282 1.0804963 6 C 6 C 42 1.4081112 1.5403367 1.3816078 1 H 7 N 3 1.0164256 1.0171883 1.0159761 6 C 7 N 9 1.4456767 1.4720050 1.4254985 7 N 7 N 1 1.1375576 1.1375576 1.1375576 7 N 42 Mo 5 1.9914887 2.1425366 1.8484864 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.75 -4.62 4.99 5.18 6.15 10.42 eigval : 12.88 15.80 17.40 22.65 22.89 24.80 eigval : 27.34 30.43 31.14 37.17 37.52 43.48 eigval : 45.26 49.10 54.69 63.23 72.95 80.37 eigval : 91.27 94.70 100.75 103.08 114.53 128.03 eigval : 133.14 134.72 136.69 147.70 150.72 161.51 eigval : 169.95 177.93 183.07 196.65 200.61 204.56 eigval : 205.02 217.07 219.42 225.99 238.70 243.49 eigval : 252.86 263.54 275.67 277.45 284.07 286.17 eigval : 301.30 305.48 309.72 312.34 324.67 328.60 eigval : 332.07 338.38 342.82 351.23 356.28 366.43 eigval : 370.44 371.80 373.07 374.62 376.08 379.80 eigval : 381.76 384.95 394.08 400.42 408.28 416.86 eigval : 422.24 425.23 430.63 433.04 441.34 450.22 eigval : 451.37 457.80 465.72 493.15 494.25 494.94 eigval : 505.26 517.27 526.45 530.97 536.94 560.94 eigval : 567.04 571.44 572.30 577.70 590.01 591.00 eigval : 591.12 593.09 611.45 611.51 611.82 640.81 eigval : 646.88 650.41 662.28 663.10 667.95 679.44 eigval : 697.69 698.57 736.83 738.46 742.21 760.02 eigval : 760.25 784.64 791.99 802.56 815.34 816.83 eigval : 823.80 829.58 835.36 836.83 842.32 851.21 eigval : 857.27 871.51 873.00 875.40 876.17 876.83 eigval : 877.24 879.17 880.45 881.17 883.40 896.28 eigval : 898.43 898.51 899.21 904.44 906.26 913.93 eigval : 917.37 920.53 924.82 926.61 927.24 927.85 eigval : 928.03 930.24 930.85 931.41 931.81 934.58 eigval : 934.62 935.14 938.86 953.45 959.39 980.99 eigval : 985.94 987.19 987.29 987.52 988.65 1015.23 eigval : 1017.63 1020.56 1027.24 1031.77 1038.77 1045.45 eigval : 1053.43 1058.58 1064.37 1071.74 1075.72 1081.14 eigval : 1084.22 1084.33 1084.59 1085.34 1089.04 1096.75 eigval : 1115.39 1115.47 1116.98 1120.48 1121.79 1135.25 eigval : 1136.67 1138.24 1141.37 1145.20 1148.72 1149.23 eigval : 1153.61 1156.70 1175.56 1178.49 1180.60 1182.22 eigval : 1185.74 1196.84 1198.58 1198.70 1198.90 1201.20 eigval : 1202.07 1203.51 1204.23 1208.41 1210.86 1211.45 eigval : 1215.12 1222.03 1225.57 1226.47 1227.27 1227.85 eigval : 1234.21 1240.53 1247.37 1251.72 1256.89 1258.06 eigval : 1264.73 1266.88 1271.51 1274.19 1274.54 1275.68 eigval : 1288.88 1291.60 1291.79 1297.62 1301.91 1303.65 eigval : 1304.86 1306.49 1308.62 1310.01 1318.56 1323.88 eigval : 1324.08 1324.39 1325.12 1327.18 1329.58 1329.97 eigval : 1331.42 1332.04 1334.99 1336.04 1338.88 1344.42 eigval : 1387.01 1393.21 1394.16 1418.60 1418.88 1418.91 eigval : 1439.42 1439.64 1440.00 1448.91 1457.49 1458.72 eigval : 1461.78 1462.40 1464.32 1465.15 1465.43 1470.91 eigval : 1473.02 1479.33 1479.64 1479.96 1481.57 1492.55 eigval : 1494.06 1497.51 1498.20 1499.34 1500.07 1503.14 eigval : 1505.76 1511.10 1513.99 1515.07 1524.13 1576.89 eigval : 1578.48 1580.77 1590.92 1590.96 1591.64 1602.31 eigval : 1602.99 1603.03 1606.59 1607.49 1609.74 2087.96 eigval : 2745.78 2772.16 2808.86 2817.20 2817.39 2845.23 eigval : 2862.74 2864.77 2871.20 2874.27 2897.59 2914.99 eigval : 2945.84 2947.88 2951.12 2952.63 2952.95 2953.40 eigval : 2957.73 2957.87 2958.07 2961.82 2964.27 2970.09 eigval : 2976.95 2978.27 2985.02 3016.77 3018.28 3018.98 eigval : 3020.07 3023.16 3023.72 3030.20 3040.42 3044.49 eigval : 3049.45 3053.87 3054.64 3057.68 3058.16 3058.86 eigval : 3059.36 3059.39 3061.02 3061.82 3063.38 3064.02 eigval : 3064.27 3068.71 3068.78 3070.43 3070.50 3073.68 eigval : 3074.13 3074.43 3074.48 3075.37 3075.74 3082.68 eigval : 3085.04 3085.40 3085.99 3373.71 3397.22 3406.23 reduced masses (amu) 1: 14.54 2: 13.66 3: 17.71 4: 11.80 5: 18.02 6: 18.85 7: 12.82 8: 11.29 9: 13.47 10: 12.30 11: 13.78 12: 11.25 13: 10.95 14: 11.56 15: 10.58 16: 12.85 17: 12.96 18: 10.46 19: 12.30 20: 12.89 21: 10.17 22: 12.20 23: 13.29 24: 13.45 25: 14.45 26: 12.44 27: 13.08 28: 10.77 29: 10.61 30: 11.61 31: 10.93 32: 12.21 33: 13.56 34: 13.07 35: 13.03 36: 11.23 37: 10.90 38: 14.84 39: 10.56 40: 12.39 41: 11.41 42: 14.48 43: 18.83 44: 12.72 45: 18.22 46: 14.79 47: 12.46 48: 10.30 49: 10.66 50: 10.06 51: 6.40 52: 3.77 53: 9.95 54: 9.71 55: 18.95 56: 14.63 57: 13.97 58: 10.75 59: 13.83 60: 5.77 61: 10.61 62: 13.88 63: 17.51 64: 25.27 65: 8.82 66: 10.35 67: 10.51 68: 9.71 69: 11.94 70: 10.87 71: 9.81 72: 12.60 73: 8.89 74: 8.86 75: 8.94 76: 8.85 77: 9.74 78: 8.30 79: 9.04 80: 9.26 81: 10.82 82: 6.99 83: 7.75 84: 9.38 85: 9.78 86: 10.10 87: 10.57 88: 10.94 89: 9.96 90: 5.66 91: 9.04 92: 10.80 93: 11.57 94: 10.38 95: 10.24 96: 10.31 97: 13.77 98: 18.94 99: 24.16 100: 12.71 101: 17.92 102: 10.36 103: 15.03 104: 11.90 105: 10.21 106: 10.23 107: 11.17 108: 11.13 109: 11.14 110: 10.90 111: 11.14 112: 11.16 113: 11.11 114: 9.59 115: 10.18 116: 9.82 117: 10.13 118: 10.16 119: 9.64 120: 10.69 121: 9.70 122: 9.54 123: 6.73 124: 6.70 125: 4.83 126: 6.32 127: 6.30 128: 6.43 129: 6.53 130: 8.98 131: 8.10 132: 8.12 133: 8.18 134: 8.97 135: 9.47 136: 8.37 137: 8.79 138: 8.12 139: 7.11 140: 7.51 141: 4.14 142: 3.37 143: 3.37 144: 3.45 145: 3.38 146: 9.40 147: 3.92 148: 8.95 149: 8.92 150: 4.80 151: 3.87 152: 3.91 153: 3.93 154: 6.22 155: 6.17 156: 3.22 157: 7.43 158: 3.62 159: 2.90 160: 4.10 161: 4.09 162: 3.84 163: 4.01 164: 3.46 165: 3.54 166: 3.43 167: 3.97 168: 6.01 169: 5.60 170: 5.88 171: 3.82 172: 8.12 173: 7.82 174: 7.66 175: 7.54 176: 10.79 177: 10.77 178: 10.78 179: 8.31 180: 8.30 181: 8.64 182: 8.71 183: 7.58 184: 7.92 185: 7.20 186: 7.16 187: 7.25 188: 6.67 189: 6.86 190: 8.22 191: 7.54 192: 7.41 193: 7.21 194: 7.29 195: 6.78 196: 6.81 197: 7.77 198: 7.96 199: 4.16 200: 4.21 201: 4.42 202: 6.76 203: 6.72 204: 3.93 205: 2.95 206: 3.59 207: 3.09 208: 5.19 209: 2.32 210: 3.42 211: 3.36 212: 5.41 213: 7.19 214: 1.28 215: 1.30 216: 1.29 217: 4.51 218: 4.98 219: 1.87 220: 1.87 221: 1.99 222: 3.04 223: 3.42 224: 2.31 225: 2.23 226: 5.37 227: 5.53 228: 5.74 229: 5.33 230: 4.85 231: 5.74 232: 7.71 233: 7.76 234: 7.43 235: 4.97 236: 4.00 237: 6.54 238: 8.13 239: 6.65 240: 6.83 241: 5.41 242: 4.34 243: 5.10 244: 6.53 245: 6.43 246: 7.59 247: 3.63 248: 3.46 249: 3.43 250: 4.44 251: 4.81 252: 5.15 253: 4.03 254: 4.01 255: 3.95 256: 3.70 257: 3.82 258: 11.00 259: 11.11 260: 10.96 261: 4.36 262: 4.88 263: 7.23 264: 10.24 265: 10.40 266: 8.63 267: 4.42 268: 3.82 269: 3.81 270: 3.90 271: 3.08 272: 3.10 273: 3.05 274: 9.31 275: 9.34 276: 9.39 277: 8.67 278: 8.63 279: 8.64 280: 1.96 281: 1.90 282: 1.93 283: 2.22 284: 2.19 285: 2.22 286: 2.22 287: 2.20 288: 2.07 289: 1.89 290: 9.00 291: 8.97 292: 9.02 293: 1.91 294: 1.70 295: 2.47 296: 1.89 297: 8.72 298: 9.42 299: 9.22 300: 1.66 301: 1.63 302: 1.61 303: 1.83 304: 1.69 305: 1.81 306: 11.52 307: 11.52 308: 11.54 309: 11.48 310: 11.47 311: 11.47 312: 11.49 313: 11.49 314: 11.48 315: 11.50 316: 11.50 317: 11.51 318: 13.98 319: 1.78 320: 1.78 321: 1.76 322: 1.73 323: 1.74 324: 1.72 325: 1.58 326: 1.70 327: 1.68 328: 1.65 329: 1.74 330: 1.63 331: 1.92 332: 1.88 333: 1.73 334: 1.87 335: 1.90 336: 1.79 337: 1.64 338: 1.67 339: 1.94 340: 1.53 341: 1.49 342: 1.52 343: 1.66 344: 1.68 345: 1.72 346: 1.92 347: 1.94 348: 1.93 349: 1.78 350: 1.61 351: 1.66 352: 1.41 353: 1.56 354: 1.62 355: 1.77 356: 1.80 357: 1.80 358: 1.78 359: 1.77 360: 1.77 361: 1.78 362: 1.79 363: 1.78 364: 1.87 365: 1.75 366: 1.75 367: 1.75 368: 1.83 369: 1.83 370: 1.83 371: 1.86 372: 1.88 373: 1.87 374: 1.87 375: 1.87 376: 1.87 377: 1.87 378: 1.85 379: 1.92 380: 1.92 381: 1.92 382: 1.42 383: 1.86 384: 2.06 IR intensities (km·mol⁻¹) 1: 0.09 2: 0.08 3: 0.04 4: 0.09 5: 0.12 6: 0.27 7: 2.72 8: 0.25 9: 0.07 10: 0.03 11: 0.47 12: 0.18 13: 0.36 14: 0.34 15: 0.48 16: 0.59 17: 0.69 18: 0.43 19: 1.47 20: 0.73 21: 0.09 22: 0.09 23: 0.41 24: 5.11 25: 2.28 26: 3.21 27: 1.32 28: 0.62 29: 0.11 30: 1.53 31: 1.61 32: 11.52 33: 12.24 34: 2.13 35: 1.36 36: 12.64 37: 1.00 38: 2.85 39: 12.06 40: 0.49 41: 17.46 42: 0.71 43: 6.01 44: 0.39 45: 0.48 46: 7.45 47: 3.60 48: 4.61 49: 1.95 50: 3.25 51: 9.38 52: 2.36 53: 4.56 54: 0.10 55: 4.11 56: 4.56 57: 8.63 58: 9.00 59: 8.82 60: 6.84 61: 1.97 62: 8.25 63: 21.69 64: 17.57 65: 5.60 66: 3.17 67: 6.72 68: 10.83 69: 0.83 70: 19.55 71: 10.36 72: 5.56 73: 0.11 74: 0.04 75: 0.04 76: 0.06 77: 2.35 78: 4.15 79: 0.13 80: 1.07 81: 0.69 82: 21.96 83: 1.16 84: 4.17 85: 29.18 86: 24.64 87: 21.34 88: 6.93 89: 19.52 90: 28.36 91: 6.95 92: 14.36 93: 31.48 94: 1.56 95: 5.74 96: 5.19 97: 17.45 98: 8.11 99: 19.79 100: 7.33 101: 8.25 102: 9.26 103: 9.14 104: 1.62 105: 3.24 106: 6.17 107: 5.23 108: 0.57 109: 0.19 110: 10.39 111: 0.11 112: 0.27 113: 0.40 114: 2.29 115: 6.27 116: 2.53 117: 1.00 118: 1.25 119: 2.96 120: 0.81 121: 5.84 122: 5.25 123: 10.51 124: 13.18 125: 21.57 126: 3.98 127: 25.74 128: 5.00 129: 14.67 130: 6.14 131: 5.36 132: 13.07 133: 2.61 134: 2.22 135: 4.61 136: 6.08 137: 5.49 138: 53.53 139: 69.45 140: 21.11 141: 2.46 142: 0.07 143: 0.07 144: 0.25 145: 0.10 146: 10.55 147: 0.10 148: 2.64 149: 19.19 150: 16.21 151: 0.65 152: 0.71 153: 0.38 154: 17.60 155: 10.14 156: 2.77 157: 15.69 158: 2.40 159: 0.76 160: 0.09 161: 0.83 162: 0.26 163: 0.75 164: 0.30 165: 0.71 166: 0.25 167: 0.30 168: 6.91 169: 1.88 170: 8.70 171: 0.91 172: 10.64 173: 43.96 174: 60.87 175: 44.27 176: 3.89 177: 4.03 178: 3.11 179: 84.00 180: 24.34 181: 5.82 182: 6.74 183: 5.85 184: 9.45 185: 28.56 186: 34.73 187: 31.24 188: 41.22 189: 5.68 190: 65.56 191:127.67 192: 56.79 193: 7.30 194: 9.35 195: 0.93 196: 1.23 197: 56.16 198: 14.69 199: 2.30 200: 0.93 201: 5.81 202: 31.10 203: 56.02 204: 25.12 205: 5.84 206: 43.60 207:336.40 208: 24.32 209: 2.41 210: 8.00 211: 14.14 212: 58.46 213: 89.23 214: 0.11 215: 0.03 216: 0.01 217: 75.35 218:123.80 219: 3.92 220: 3.78 221: 3.97 222: 55.83 223: 53.17 224: 23.17 225: 12.40 226: 31.14 227: 41.51 228: 44.63 229: 43.70 230: 5.98 231: 62.45 232: 9.39 233: 19.81 234: 8.62 235: 67.58 236: 8.10 237: 17.23 238: 38.47 239: 11.39 240: 6.83 241: 33.99 242: 2.32 243: 71.68 244: 11.01 245: 3.23 246: 4.21 247: 3.82 248: 0.63 249: 0.21 250: 6.94 251: 7.02 252: 7.71 253:110.16 254: 12.91 255: 79.20 256: 22.08 257: 27.01 258: 1.94 259: 1.12 260: 1.05 261: 1.48 262: 17.31 263: 38.32 264: 9.60 265: 2.12 266: 12.58 267: 10.45 268: 10.31 269: 5.05 270: 8.30 271: 3.19 272: 14.56 273: 10.83 274: 4.23 275: 1.67 276: 4.49 277: 2.35 278: 2.84 279: 2.82 280: 1.96 281: 6.28 282: 5.88 283: 1.38 284: 0.95 285: 1.04 286: 16.26 287: 19.92 288: 1.80 289: 4.87 290: 10.50 291: 8.75 292: 9.63 293: 14.32 294: 15.63 295: 16.65 296: 2.08 297: 69.81 298: 71.33 299: 30.16 300: 5.20 301: 0.78 302: 6.87 303:222.14 304: 13.02 305: 47.69 306: 0.16 307: 0.04 308: 1.31 309: 0.16 310: 0.17 311: 0.21 312: 2.51 313: 2.56 314: 14.28 315: 41.24 316: 34.05 317: 17.98 318:****** 319:128.65 320: 92.89 321: 67.78 322:211.00 323: 60.57 324: 95.36 325:179.71 326: 84.20 327: 3.15 328:350.84 329: 74.10 330:131.99 331: 54.95 332: 67.08 333: 4.18 334: 62.97 335: 77.36 336: 48.62 337: 65.17 338: 74.84 339: 59.70 340: 35.84 341: 57.86 342: 73.17 343: 30.44 344: 72.72 345: 20.01 346: 57.10 347: 80.55 348: 98.56 349: 29.06 350: 77.88 351: 70.32 352: 47.71 353: 51.23 354: 41.70 355: 43.03 356: 68.22 357: 75.35 358: 34.09 359: 23.44 360: 33.68 361: 30.74 362: 57.26 363: 41.81 364:130.79 365: 2.60 366: 2.14 367: 4.27 368: 80.77 369: 69.28 370: 74.72 371:151.37 372:110.58 373: 4.19 374:103.98 375:207.27 376:147.81 377:103.09 378: 9.47 379: 55.51 380: 53.39 381: 61.25 382: 49.99 383: 23.34 384: 22.71 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 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0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 7.7540319108444971 inverting freq 2 4.6184341021188118 ................................................... : SETUP : :.................................................: : # frequencies 378 : : # 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 7.75 -2.53918 ( 0.06%) -1.60867 ( 99.94%) -1.60920 2 4.62 -2.84616 ( 0.01%) -1.76215 ( 99.99%) -1.76223 3 4.99 -2.80078 ( 0.01%) -1.73947 ( 99.99%) -1.73957 4 5.18 -2.77803 ( 0.01%) -1.72809 ( 99.99%) -1.72821 5 6.15 -2.67692 ( 0.02%) -1.67754 ( 99.98%) -1.67777 6 10.42 -2.36397 ( 0.19%) -1.52105 ( 99.81%) -1.52264 7 12.88 -2.23876 ( 0.44%) -1.45844 ( 99.56%) -1.46185 8 15.80 -2.11765 ( 0.99%) -1.39786 ( 99.01%) -1.40496 9 17.40 -2.06035 ( 1.45%) -1.36919 ( 98.55%) -1.37919 10 22.65 -1.90437 ( 4.04%) -1.29115 ( 95.96%) -1.31592 11 22.89 -1.89817 ( 4.21%) -1.28805 ( 95.79%) -1.31370 12 24.80 -1.85060 ( 5.71%) -1.26423 ( 94.29%) -1.29771 13 27.34 -1.79301 ( 8.20%) -1.23540 ( 91.80%) -1.28114 14 30.43 -1.72962 ( 12.06%) -1.20365 ( 87.94%) -1.26711 15 31.14 -1.71592 ( 13.08%) -1.19679 ( 86.92%) -1.26471 16 37.17 -1.61139 ( 23.39%) -1.14441 ( 76.61%) -1.25364 17 37.52 -1.60582 ( 24.07%) -1.14162 ( 75.93%) -1.25336 18 43.48 -1.51873 ( 36.38%) -1.09794 ( 63.62%) -1.25103 19 45.26 -1.49504 ( 40.17%) -1.08605 ( 59.83%) -1.25035 20 49.10 -1.44702 ( 48.18%) -1.06193 ( 51.82%) -1.24748 21 54.69 -1.38348 ( 58.87%) -1.03000 ( 41.13%) -1.23808 22 63.23 -1.29807 ( 71.89%) -0.98700 ( 28.11%) -1.21063 23 72.95 -1.21414 ( 81.92%) -0.94466 ( 18.08%) -1.16541 24 80.37 -1.15737 ( 86.97%) -0.91595 ( 13.03%) -1.12592 25 91.27 -1.08308 ( 91.74%) -0.87827 ( 8.26%) -1.06616 26 94.70 -1.06155 ( 92.79%) -0.86733 ( 7.21%) -1.04755 27 100.75 -1.02558 ( 94.28%) -0.84901 ( 5.72%) -1.01548 28 103.08 -1.01226 ( 94.76%) -0.84221 ( 5.24%) -1.00334 29 114.53 -0.95129 ( 96.49%) -0.81102 ( 3.51%) -0.94638 30 128.03 -0.88713 ( 97.73%) -0.77801 ( 2.27%) -0.88465 31 133.14 -0.86469 ( 98.05%) -0.76642 ( 1.95%) -0.86278 32 134.72 -0.85795 ( 98.14%) -0.76293 ( 1.86%) -0.85618 33 136.69 -0.84963 ( 98.24%) -0.75862 ( 1.76%) -0.84803 34 147.70 -0.80549 ( 98.70%) -0.73567 ( 1.30%) -0.80459 35 150.72 -0.79402 ( 98.80%) -0.72968 ( 1.20%) -0.79325 36 161.51 -0.75491 ( 99.09%) -0.70919 ( 0.91%) -0.75450 37 169.95 -0.72630 ( 99.26%) -0.69410 ( 0.74%) -0.72606 38 177.93 -0.70065 ( 99.38%) -0.68051 ( 0.62%) -0.70053 39 183.07 -0.68482 ( 99.45%) -0.67208 ( 0.55%) -0.68475 40 196.65 -0.64526 ( 99.58%) -0.65087 ( 0.42%) -0.64528 41 200.61 -0.63431 ( 99.62%) -0.64497 ( 0.38%) -0.63435 42 204.56 -0.62365 ( 99.64%) -0.63920 ( 0.36%) -0.62370 43 205.02 -0.62242 ( 99.65%) -0.63853 ( 0.35%) -0.62247 44 217.07 -0.59136 ( 99.72%) -0.62161 ( 0.28%) -0.59144 45 219.42 -0.58552 ( 99.73%) -0.61841 ( 0.27%) -0.58561 46 225.99 -0.56964 ( 99.76%) -0.60968 ( 0.24%) -0.56974 47 238.70 -0.54041 ( 99.81%) -0.59347 ( 0.19%) -0.54051 48 243.49 -0.52988 ( 99.82%) -0.58758 ( 0.18%) -0.52998 49 252.86 -0.51000 ( 99.85%) -0.57640 ( 0.15%) -0.51011 50 263.54 -0.48844 ( 99.87%) -0.56415 ( 0.13%) -0.48854 51 275.67 -0.46522 ( 99.89%) -0.55081 ( 0.11%) -0.46532 52 277.45 -0.46194 ( 99.89%) -0.54891 ( 0.11%) -0.46203 53 284.07 -0.44992 ( 99.90%) -0.54192 ( 0.10%) -0.45001 54 286.17 -0.44619 ( 99.91%) -0.53974 ( 0.09%) -0.44627 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.243E+36 37456.527 217.221 243.659 ROT 0.315E+09 888.752 2.981 41.868 INT 0.765E+44 38345.279 220.202 285.527 TR 0.265E+29 1481.254 4.968 46.276 TOT 39826.5331 225.1697 331.8031 1388.2643 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.634676E-01 0.112771E+01 0.157650E+00 0.970059E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -170.974933134669 Eh :: ::.................................................:: :: total energy -171.944992028944 Eh :: :: zero point energy 1.064241653385 Eh :: :: G(RRHO) w/o ZPVE -0.094182759110 Eh :: :: G(RRHO) contrib. 0.970058894275 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -171.944992028944 Eh | | TOTAL ENTHALPY -170.817282755222 Eh | | TOTAL FREE ENERGY -170.974933134669 Eh | | GRADIENT NORM 0.000841785353 Eh/α | | HOMO-LUMO GAP 0.592836606220 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:29.491 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 59.964 sec * cpu-time: 0 d, 0 h, 7 min, 48.978 sec * ratio c/w: 7.821 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.136 sec * cpu-time: 0 d, 0 h, 0 min, 1.084 sec * ratio c/w: 7.986 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.861 sec * cpu-time: 0 d, 0 h, 1 min, 10.826 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 50.371 sec * cpu-time: 0 d, 0 h, 6 min, 35.271 sec * ratio c/w: 7.847 speedup