----------------------------------------------------------- | ===================== | | 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 12:30:04.092 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111112111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 136 1 fragment masses (1/2) : 818.15 1.01 CMA distance (Bohr) : 6.960 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 ................................................... : SETUP : :.................................................: : # basis functions 302 : : # atomic orbitals 301 : : # shells 191 : : # electrons 305 : : 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 -162.0081244 -0.162008E+03 0.489E+00 2.09 0.0 T 2 -162.7638578 -0.755733E+00 0.386E+00 0.99 1.0 T 3 -163.8299125 -0.106605E+01 0.269E+00 2.02 1.0 T 4 -163.9071504 -0.772380E-01 0.266E+00 1.97 1.0 T 5 -163.9221891 -0.150387E-01 0.142E+00 2.12 1.0 T 6 -163.9219888 0.200342E-03 0.133E+00 2.05 1.0 T 7 -163.9332712 -0.112824E-01 0.138E+00 2.01 1.0 T 8 -163.9464640 -0.131927E-01 0.355E-01 2.02 1.0 T 9 -163.9469775 -0.513538E-03 0.162E-01 2.04 1.0 T 10 -163.9471082 -0.130693E-03 0.792E-02 2.03 1.0 T 11 -163.9471456 -0.374100E-04 0.408E-02 2.04 1.0 T 12 -163.9471748 -0.292479E-04 0.114E-02 2.04 1.0 T 13 -163.9471751 -0.267858E-06 0.140E-02 2.04 1.0 T 14 -163.9471764 -0.130958E-05 0.381E-03 2.04 2.2 T 15 -163.9471765 -0.559059E-07 0.160E-03 2.04 5.3 T 16 -163.9471765 -0.602624E-07 0.551E-04 2.04 15.5 T 17 -163.9471765 -0.113064E-07 0.341E-04 2.04 25.0 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6525942 -17.7580 ... ... ... ... 147 2.0000 -0.3377738 -9.1913 148 2.0000 -0.3306262 -8.9968 149 2.0000 -0.3149946 -8.5714 150 2.0000 -0.3089094 -8.4059 151 2.0000 -0.2952462 -8.0341 152 1.7625 -0.2585353 -7.0351 153 1.2375 -0.2563188 -6.9748 (HOMO) 154 -0.1814958 -4.9388 (LUMO) 155 -0.1565273 -4.2593 156 -0.1468690 -3.9965 157 -0.0399715 -1.0877 158 -0.0097543 -0.2654 ... ... ... 301 2.0443634 55.6300 ------------------------------------------------------------- HL-Gap 0.0748230 Eh 2.0360 eV Fermi-level -0.2381672 Eh -6.4809 eV SCC (total) 0 d, 0 h, 0 min, 0.419 sec SCC setup ... 0 min, 0.005 sec ( 1.208%) Dispersion ... 0 min, 0.005 sec ( 1.295%) classical contributions ... 0 min, 0.000 sec ( 0.091%) integral evaluation ... 0 min, 0.016 sec ( 3.841%) iterations ... 0 min, 0.293 sec ( 69.921%) molecular gradient ... 0 min, 0.097 sec ( 23.175%) printout ... 0 min, 0.002 sec ( 0.454%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.965267150184 Eh :: :: total w/o Gsasa/hb -161.922559267046 Eh :: :: gradient norm 0.083531372631 Eh/a0 :: :: HOMO-LUMO gap 2.036036771224 eV :: ::.................................................:: :: SCC energy -163.947176547547 Eh :: :: -> isotropic ES 0.076313217401 Eh :: :: -> anisotropic ES 0.047360487702 Eh :: :: -> anisotropic XC 0.098740377875 Eh :: :: -> dispersion -0.182511518715 Eh :: :: -> Gsolv -0.044000215104 Eh :: :: -> Gelec -0.001292331967 Eh :: :: -> Gsasa -0.047231763009 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.969769407292 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 411 : : ANC micro-cycles 20 : : degrees of freedom 405 : :.................................................: : 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 1.0343346081118235E-002 Lowest eigenvalues of input Hessian 0.010000 0.010272 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010364 0.010463 0.010508 0.010557 0.010577 0.010605 0.010703 0.010798 0.010952 0.011044 Highest eigenvalues 1.445268 1.446463 1.447503 1.487992 1.493132 1.499218 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -163.9471765 -0.163947E+03 0.145E-04 2.04 0.0 T 2 -163.9471765 0.233578E-08 0.707E-04 2.04 12.1 T 3 -163.9471765 -0.254533E-08 0.424E-05 2.04 201.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.096 sec * total energy : -161.9652672 Eh change -0.1999950E-08 Eh gradient norm : 0.0835322 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3740507 α lambda -0.1855697E-01 maximum displ.: 0.0795763 α in ANC's #76, #164, #191, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.0423427 -0.164042E+03 0.312E-01 2.14 0.0 T 2 -164.0372917 0.505103E-02 0.110E+00 2.11 1.0 T 3 -164.0426710 -0.537929E-02 0.160E-01 2.15 1.0 T 4 -164.0426133 0.577182E-04 0.169E-01 2.15 1.0 T 5 -164.0425474 0.658967E-04 0.203E-01 2.16 1.0 T 6 -164.0427534 -0.206052E-03 0.852E-02 2.16 1.0 T 7 -164.0428032 -0.497212E-04 0.243E-02 2.16 1.0 T 8 -164.0428064 -0.326060E-05 0.677E-03 2.16 1.3 T 9 -164.0428072 -0.795125E-06 0.598E-03 2.16 1.4 T 10 -164.0428071 0.927884E-07 0.276E-03 2.16 3.1 T 11 -164.0428075 -0.347827E-06 0.777E-04 2.16 11.0 T 12 -164.0428075 -0.716946E-08 0.509E-04 2.16 16.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.096 sec * total energy : -161.9772408 Eh change -0.1197363E-01 Eh gradient norm : 0.0367606 Eh/α predicted -0.1057821E-01 ( -11.65%) displ. norm : 0.3779530 α lambda -0.6550947E-02 maximum displ.: 0.1037712 α in ANC's #70, #44, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.0974740 -0.164097E+03 0.497E-01 2.02 0.0 T 2 -164.0656815 0.317925E-01 0.244E+00 2.02 1.0 T 3 -164.0984617 -0.327802E-01 0.215E-01 2.02 1.0 T 4 -164.0987690 -0.307325E-03 0.100E-01 2.02 1.0 T 5 -164.0986767 0.923229E-04 0.159E-01 2.02 1.0 T 6 -164.0987893 -0.112627E-03 0.480E-02 2.02 1.0 T 7 -164.0988105 -0.212235E-04 0.292E-02 2.02 1.0 T 8 -164.0988141 -0.354948E-05 0.105E-02 2.02 1.0 T 9 -164.0988153 -0.125664E-05 0.600E-03 2.02 1.4 T 10 -164.0988153 0.631887E-07 0.533E-03 2.02 1.6 T 11 -164.0988159 -0.601524E-06 0.219E-03 2.02 3.9 T 12 -164.0988159 -0.224526E-07 0.103E-03 2.02 8.3 T 13 -164.0988159 -0.142476E-07 0.450E-04 2.02 19.0 T 14 -164.0988159 -0.291001E-08 0.186E-04 2.02 46.0 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.096 sec * total energy : -161.9800273 Eh change -0.2786486E-02 Eh gradient norm : 0.0183345 Eh/α predicted -0.3743803E-02 ( 34.36%) displ. norm : 0.2193673 α lambda -0.1844171E-02 maximum displ.: 0.0638727 α in ANC's #38, #191, #44, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.0998653 -0.164100E+03 0.172E-01 2.09 0.0 T 2 -164.0977633 0.210203E-02 0.631E-01 2.07 1.0 T 3 -164.0998658 -0.210255E-02 0.135E-01 2.09 1.0 T 4 -164.0999007 -0.349232E-04 0.131E-01 2.09 1.0 T 5 -164.0999215 -0.207958E-04 0.104E-01 2.09 1.0 T 6 -164.0999817 -0.601545E-04 0.201E-02 2.10 1.0 T 7 -164.0999854 -0.374446E-05 0.708E-03 2.10 1.2 T 8 -164.0999856 -0.156056E-06 0.239E-03 2.10 3.6 T 9 -164.0999857 -0.157851E-06 0.177E-03 2.10 4.8 T 10 -164.0999858 -0.102566E-07 0.148E-03 2.10 5.8 T 11 -164.0999858 -0.441049E-07 0.267E-04 2.10 32.1 T 12 -164.0999858 -0.102509E-08 0.172E-04 2.10 49.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.096 sec * total energy : -161.9810448 Eh change -0.1017564E-02 Eh gradient norm : 0.0086128 Eh/α predicted -0.9664647E-03 ( -5.02%) displ. norm : 0.2022044 α lambda -0.5970298E-03 maximum displ.: 0.0553853 α in ANC's #38, #14, #32, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.0916403 -0.164092E+03 0.982E-02 2.09 0.0 T 2 -164.0905579 0.108241E-02 0.480E-01 2.11 1.0 T 3 -164.0916852 -0.112729E-02 0.322E-02 2.09 1.0 T 4 -164.0916916 -0.636472E-05 0.168E-02 2.09 1.0 T 5 -164.0916858 0.581329E-05 0.310E-02 2.09 1.0 T 6 -164.0916916 -0.587745E-05 0.108E-02 2.09 1.0 T 7 -164.0916929 -0.127575E-05 0.478E-03 2.09 1.8 T 8 -164.0916930 -0.778647E-07 0.204E-03 2.09 4.2 T 9 -164.0916930 -0.514642E-07 0.131E-03 2.09 6.5 T 10 -164.0916931 -0.652798E-08 0.761E-04 2.09 11.2 T 11 -164.0916931 -0.191644E-07 0.287E-04 2.09 29.8 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.096 sec * total energy : -161.9815040 Eh change -0.4591997E-03 Eh gradient norm : 0.0051191 Eh/α predicted -0.3107218E-03 ( -32.33%) displ. norm : 0.3414776 α lambda -0.6177475E-03 maximum displ.: 0.1022141 α in ANC's #14, #22, #38, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.0864305 -0.164086E+03 0.194E-01 2.08 0.0 T 2 -164.0821229 0.430758E-02 0.925E-01 2.10 1.0 T 3 -164.0865841 -0.446116E-02 0.822E-02 2.07 1.0 T 4 -164.0866283 -0.442622E-04 0.492E-02 2.08 1.0 T 5 -164.0866313 -0.297809E-05 0.404E-02 2.08 1.0 T 6 -164.0866356 -0.429484E-05 0.171E-02 2.08 1.0 T 7 -164.0866395 -0.391512E-05 0.108E-02 2.08 1.0 T 8 -164.0866399 -0.334220E-06 0.539E-03 2.08 1.6 T 9 -164.0866401 -0.294437E-06 0.250E-03 2.08 3.4 T 10 -164.0866401 0.201527E-08 0.148E-03 2.08 5.8 T 11 -164.0866402 -0.753692E-07 0.690E-04 2.08 12.4 T 12 -164.0866402 -0.440281E-08 0.483E-04 2.08 17.7 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.096 sec * total energy : -161.9819017 Eh change -0.3976162E-03 Eh gradient norm : 0.0046289 Eh/α predicted -0.3448988E-03 ( -13.26%) displ. norm : 0.2056942 α lambda -0.2002191E-03 maximum displ.: 0.0686778 α in ANC's #14, #22, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.0881078 -0.164088E+03 0.109E-01 2.07 0.0 T 2 -164.0869709 0.113686E-02 0.470E-01 2.08 1.0 T 3 -164.0881473 -0.117641E-02 0.595E-02 2.07 1.0 T 4 -164.0881695 -0.221913E-04 0.320E-02 2.07 1.0 T 5 -164.0881737 -0.420421E-05 0.147E-02 2.07 1.0 T 6 -164.0881735 0.244398E-06 0.831E-03 2.07 1.0 T 7 -164.0881747 -0.118934E-05 0.484E-03 2.07 1.8 T 8 -164.0881748 -0.736386E-07 0.239E-03 2.07 3.6 T 9 -164.0881748 -0.591415E-07 0.127E-03 2.07 6.7 T 10 -164.0881748 0.801776E-10 0.757E-04 2.07 11.3 T 11 -164.0881748 -0.198576E-07 0.279E-04 2.07 30.6 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.096 sec * total energy : -161.9820478 Eh change -0.1461960E-03 Eh gradient norm : 0.0037266 Eh/α predicted -0.1043486E-03 ( -28.62%) displ. norm : 0.2113737 α lambda -0.1665316E-03 maximum displ.: 0.0758027 α in ANC's #14, #12, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.0914258 -0.164091E+03 0.957E-02 2.07 0.0 T 2 -164.0905973 0.828476E-03 0.395E-01 2.08 1.0 T 3 -164.0914464 -0.849032E-03 0.670E-02 2.07 1.0 T 4 -164.0914736 -0.272461E-04 0.274E-02 2.07 1.0 T 5 -164.0914764 -0.279588E-05 0.141E-02 2.07 1.0 T 6 -164.0914764 0.343893E-07 0.716E-03 2.07 1.2 T 7 -164.0914773 -0.955735E-06 0.416E-03 2.07 2.1 T 8 -164.0914774 -0.600950E-07 0.196E-03 2.07 4.4 T 9 -164.0914774 -0.452260E-07 0.101E-03 2.07 8.4 T 10 -164.0914774 -0.236014E-09 0.577E-04 2.07 14.8 T 11 -164.0914774 -0.113070E-07 0.206E-04 2.07 41.5 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.096 sec * total energy : -161.9821613 Eh change -0.1134878E-03 Eh gradient norm : 0.0020513 Eh/α predicted -0.8698830E-04 ( -23.35%) displ. norm : 0.1504666 α lambda -0.8205721E-04 maximum displ.: 0.0546860 α in ANC's #12, #14, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.0936363 -0.164094E+03 0.466E-02 2.07 0.0 T 2 -164.0934652 0.171085E-03 0.180E-01 2.08 1.0 T 3 -164.0936382 -0.172959E-03 0.384E-02 2.07 1.0 T 4 -164.0936467 -0.852954E-05 0.146E-02 2.07 1.0 T 5 -164.0936470 -0.260891E-06 0.112E-02 2.08 1.0 T 6 -164.0936474 -0.447498E-06 0.351E-03 2.07 2.4 T 7 -164.0936477 -0.232258E-06 0.194E-03 2.07 4.4 T 8 -164.0936477 -0.182731E-07 0.698E-04 2.07 12.2 T 9 -164.0936477 -0.811562E-08 0.460E-04 2.07 18.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.096 sec * total energy : -161.9822198 Eh change -0.5851071E-04 Eh gradient norm : 0.0016924 Eh/α predicted -0.4195937E-04 ( -28.29%) displ. norm : 0.2306585 α lambda -0.6271914E-04 maximum displ.: 0.0926470 α in ANC's #12, #5, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.0944534 -0.164094E+03 0.463E-02 2.08 0.0 T 2 -164.0943065 0.146893E-03 0.169E-01 2.09 1.0 T 3 -164.0944515 -0.145068E-03 0.427E-02 2.08 1.0 T 4 -164.0944619 -0.103625E-04 0.173E-02 2.08 1.0 T 5 -164.0944612 0.643615E-06 0.177E-02 2.08 1.0 T 6 -164.0944629 -0.160755E-05 0.388E-03 2.08 2.2 T 7 -164.0944630 -0.184138E-06 0.185E-03 2.08 4.6 T 8 -164.0944631 -0.204211E-07 0.490E-04 2.08 17.4 T 9 -164.0944631 -0.549102E-08 0.456E-04 2.08 18.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.096 sec * total energy : -161.9822764 Eh change -0.5659010E-04 Eh gradient norm : 0.0022533 Eh/α predicted -0.3211519E-04 ( -43.25%) displ. norm : 0.0880046 α lambda -0.3653889E-04 maximum displ.: 0.0366949 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.0938740 -0.164094E+03 0.845E-03 2.08 0.0 T 2 -164.0938679 0.612237E-05 0.315E-02 2.08 1.0 T 3 -164.0938743 -0.642063E-05 0.661E-03 2.08 1.3 T 4 -164.0938744 -0.105473E-06 0.415E-03 2.08 2.1 T 5 -164.0938743 0.812182E-07 0.466E-03 2.08 1.8 T 6 -164.0938745 -0.129478E-06 0.139E-03 2.08 6.2 T 7 -164.0938745 -0.141602E-07 0.747E-04 2.08 11.4 T 8 -164.0938745 -0.332787E-08 0.152E-04 2.08 56.2 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.096 sec * total energy : -161.9823076 Eh change -0.3117573E-04 Eh gradient norm : 0.0016837 Eh/α predicted -0.1841183E-04 ( -40.94%) displ. norm : 0.3137726 α lambda -0.7247517E-04 maximum displ.: 0.1315860 α in ANC's #5, #9, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.0912574 -0.164091E+03 0.328E-02 2.09 0.0 T 2 -164.0911337 0.123716E-03 0.145E-01 2.09 1.0 T 3 -164.0912632 -0.129505E-03 0.183E-02 2.09 1.0 T 4 -164.0912637 -0.533724E-06 0.142E-02 2.09 1.0 T 5 -164.0912637 -0.442375E-07 0.886E-03 2.09 1.0 T 6 -164.0912642 -0.475707E-06 0.616E-03 2.09 1.4 T 7 -164.0912645 -0.241973E-06 0.250E-03 2.09 3.4 T 8 -164.0912645 -0.347638E-07 0.445E-04 2.09 19.2 T 9 -164.0912645 -0.435998E-08 0.357E-04 2.09 23.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.096 sec * total energy : -161.9823598 Eh change -0.5221630E-04 Eh gradient norm : 0.0020034 Eh/α predicted -0.3782347E-04 ( -27.56%) displ. norm : 0.0442264 α lambda -0.1667986E-04 maximum displ.: 0.0191046 α in ANC's #5, #9, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.0920316 -0.164092E+03 0.118E-02 2.09 0.0 T 2 -164.0920164 0.151280E-04 0.565E-02 2.09 1.0 T 3 -164.0920320 -0.155621E-04 0.721E-03 2.09 1.2 T 4 -164.0920322 -0.223473E-06 0.321E-03 2.09 2.7 T 5 -164.0920322 0.236000E-07 0.329E-03 2.09 2.6 T 6 -164.0920323 -0.684933E-07 0.760E-04 2.09 11.2 T 7 -164.0920323 -0.125586E-07 0.415E-04 2.09 20.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.096 sec * total energy : -161.9823743 Eh change -0.1442472E-04 Eh gradient norm : 0.0013834 Eh/α predicted -0.8357732E-05 ( -42.06%) displ. norm : 0.2309814 α lambda -0.4764954E-04 maximum displ.: 0.0997376 α in ANC's #9, #5, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.0947916 -0.164095E+03 0.473E-02 2.10 0.0 T 2 -164.0945884 0.203150E-03 0.212E-01 2.11 1.0 T 3 -164.0947973 -0.208852E-03 0.323E-02 2.10 1.0 T 4 -164.0948017 -0.439685E-05 0.154E-02 2.10 1.0 T 5 -164.0948010 0.617385E-06 0.158E-02 2.10 1.0 T 6 -164.0948027 -0.167570E-05 0.319E-03 2.10 2.7 T 7 -164.0948030 -0.251762E-06 0.158E-03 2.10 5.4 T 8 -164.0948030 -0.409524E-07 0.804E-04 2.10 10.6 T 9 -164.0948030 -0.976740E-09 0.410E-04 2.10 20.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824063 Eh change -0.3209497E-04 Eh gradient norm : 0.0018235 Eh/α predicted -0.2439401E-04 ( -23.99%) displ. norm : 0.0751804 α lambda -0.1049282E-04 maximum displ.: 0.0347115 α in ANC's #9, #5, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.0939239 -0.164094E+03 0.618E-03 2.10 0.0 T 2 -164.0939234 0.462971E-06 0.123E-02 2.11 1.0 T 3 -164.0939240 -0.500666E-06 0.419E-03 2.10 2.0 T 4 -164.0939237 0.240105E-06 0.669E-03 2.11 1.3 T 5 -164.0939239 -0.165873E-06 0.577E-03 2.11 1.5 T 6 -164.0939240 -0.158842E-06 0.566E-04 2.10 15.1 T 7 -164.0939240 -0.441617E-08 0.398E-04 2.10 21.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824195 Eh change -0.1317278E-04 Eh gradient norm : 0.0010291 Eh/α predicted -0.5261210E-05 ( -60.06%) displ. norm : 0.1903848 α lambda -0.2277345E-04 maximum displ.: 0.0890947 α in ANC's #9, #5, #16, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.0929490 -0.164093E+03 0.261E-02 2.11 0.0 T 2 -164.0928682 0.807586E-04 0.121E-01 2.11 1.0 T 3 -164.0929514 -0.831670E-04 0.151E-02 2.11 1.0 T 4 -164.0929523 -0.845676E-06 0.924E-03 2.11 1.0 T 5 -164.0929515 0.801932E-06 0.125E-02 2.11 1.0 T 6 -164.0929525 -0.102202E-05 0.157E-03 2.11 5.4 T 7 -164.0929525 -0.497970E-07 0.125E-03 2.11 6.8 T 8 -164.0929525 -0.100789E-07 0.282E-04 2.11 30.3 T 9 -164.0929525 -0.113855E-08 0.207E-04 2.11 41.3 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824412 Eh change -0.2166207E-04 Eh gradient norm : 0.0008270 Eh/α predicted -0.1157319E-04 ( -46.57%) displ. norm : 0.1420377 α lambda -0.9540235E-05 maximum displ.: 0.0653821 α in ANC's #9, #5, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.0922362 -0.164092E+03 0.204E-02 2.11 0.0 T 2 -164.0922078 0.283432E-04 0.733E-02 2.11 1.0 T 3 -164.0922366 -0.287856E-04 0.178E-02 2.11 1.0 T 4 -164.0922382 -0.160884E-05 0.939E-03 2.11 1.0 T 5 -164.0922382 0.911149E-07 0.860E-03 2.11 1.0 T 6 -164.0922385 -0.375485E-06 0.190E-03 2.11 4.5 T 7 -164.0922386 -0.882883E-07 0.109E-03 2.11 7.8 T 8 -164.0922386 -0.892209E-08 0.317E-04 2.11 27.0 T 9 -164.0922386 0.195257E-10 0.214E-04 2.11 39.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824506 Eh change -0.9444652E-05 Eh gradient norm : 0.0010410 Eh/α predicted -0.4817073E-05 ( -49.00%) displ. norm : 0.1380828 α lambda 0.1005265E-05 maximum displ.: 0.0635401 α in ANC's #9, #5, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.0913871 -0.164091E+03 0.196E-02 2.11 0.0 T 2 -164.0913621 0.250664E-04 0.693E-02 2.11 1.0 T 3 -164.0913875 -0.254830E-04 0.170E-02 2.11 1.0 T 4 -164.0913890 -0.146087E-05 0.924E-03 2.11 1.0 T 5 -164.0913889 0.696264E-07 0.833E-03 2.11 1.0 T 6 -164.0913893 -0.349648E-06 0.184E-03 2.11 4.6 T 7 -164.0913894 -0.845882E-07 0.103E-03 2.11 8.3 T 8 -164.0913894 -0.792809E-08 0.303E-04 2.11 28.2 T 9 -164.0913894 0.135287E-09 0.186E-04 2.11 45.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.098 sec * total energy : -161.9824501 Eh change 0.5151415E-06 Eh gradient norm : 0.0016922 Eh/α predicted 0.5048505E-06 ( -2.00%) displ. norm : 0.0348030 α lambda -0.9414258E-05 maximum displ.: 0.0151040 α in ANC's #12, #15, #13, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.0927545 -0.164093E+03 0.132E-02 2.11 0.0 T 2 -164.0927354 0.190301E-04 0.626E-02 2.11 1.0 T 3 -164.0927550 -0.195322E-04 0.753E-03 2.11 1.1 T 4 -164.0927551 -0.186388E-06 0.435E-03 2.11 2.0 T 5 -164.0927551 0.549092E-07 0.446E-03 2.11 1.9 T 6 -164.0927552 -0.144952E-06 0.603E-04 2.11 14.2 T 7 -164.0927552 -0.145474E-08 0.522E-04 2.11 16.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824594 Eh change -0.9322455E-05 Eh gradient norm : 0.0006532 Eh/α predicted -0.4711458E-05 ( -49.46%) displ. norm : 0.0496246 α lambda -0.6429556E-05 maximum displ.: 0.0187635 α in ANC's #12, #10, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.0936120 -0.164094E+03 0.867E-03 2.11 0.0 T 2 -164.0936013 0.106974E-04 0.432E-02 2.11 1.0 T 3 -164.0936124 -0.111020E-04 0.343E-03 2.11 2.5 T 4 -164.0936124 -0.789723E-08 0.339E-03 2.11 2.5 T 5 -164.0936124 -0.125090E-08 0.152E-03 2.11 5.6 T 6 -164.0936124 -0.273137E-07 0.106E-03 2.11 8.0 T 7 -164.0936124 -0.877893E-08 0.324E-04 2.11 26.4 T 8 -164.0936124 -0.101906E-08 0.122E-04 2.11 70.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.097 sec * total energy : -161.9824664 Eh change -0.6927632E-05 Eh gradient norm : 0.0004972 Eh/α predicted -0.3221693E-05 ( -53.50%) displ. norm : 0.1030934 α lambda -0.7112695E-05 maximum displ.: 0.0380690 α in ANC's #3, #5, #10, ... * RMSD in coord.: 0.1978979 α energy gain -0.1719921E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0071174491193694E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010101 0.010179 0.010244 0.010289 0.010322 0.010441 0.010454 0.010577 0.010645 0.010802 0.010879 Highest eigenvalues 1.490427 1.493703 1.501642 1.541801 1.547970 1.570445 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.0937809 -0.164094E+03 0.136E-02 2.11 0.0 T 2 -164.0937546 0.262359E-04 0.676E-02 2.11 1.0 T 3 -164.0937819 -0.272808E-04 0.413E-03 2.11 2.1 T 4 -164.0937817 0.181390E-06 0.636E-03 2.11 1.3 T 5 -164.0937819 -0.182398E-06 0.137E-03 2.11 6.3 T 6 -164.0937820 -0.409449E-07 0.165E-03 2.11 5.2 T 7 -164.0937820 -0.140341E-07 0.337E-04 2.11 25.3 T 8 -164.0937820 -0.726004E-09 0.329E-04 2.11 26.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824740 Eh change -0.7656570E-05 Eh gradient norm : 0.0008855 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0182704 α lambda -0.3973243E-05 maximum displ.: 0.0066051 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.0928453 -0.164093E+03 0.503E-03 2.11 0.0 T 2 -164.0928428 0.245879E-05 0.213E-02 2.11 1.0 T 3 -164.0928454 -0.254900E-05 0.241E-03 2.11 3.5 T 4 -164.0928453 0.453537E-07 0.344E-03 2.11 2.5 T 5 -164.0928454 -0.434929E-07 0.176E-03 2.11 4.8 T 6 -164.0928454 -0.234882E-07 0.423E-04 2.11 20.2 T 7 -164.0928454 -0.251481E-08 0.200E-04 2.11 42.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.096 sec * total energy : -161.9824772 Eh change -0.3184701E-05 Eh gradient norm : 0.0004386 Eh/α predicted -0.1999934E-05 ( -37.20%) displ. norm : 0.0270961 α lambda -0.2072074E-05 maximum displ.: 0.0110720 α in ANC's #3, #10, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 22 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0172101 Eh -10.7995 kcal/mol total RMSD : 0.1980642 a0 0.1048 Å total power (kW/mol): -2.0538631 (step) -6.5648 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.883 sec optimizer setup ... 0 min, 0.001 sec ( 0.021%) model hessian ... 0 min, 0.680 sec ( 9.884%) ANC generation ... 0 min, 0.037 sec ( 0.531%) coordinate transformation ... 0 min, 0.002 sec ( 0.034%) single point calculation ... 0 min, 6.126 sec ( 88.999%) optimization log ... 0 min, 0.014 sec ( 0.204%) hessian update ... 0 min, 0.003 sec ( 0.042%) rational function ... 0 min, 0.011 sec ( 0.165%) ================ final structure: ================ 137 xtb: 6.5.1 (b24c23e) N -2.77120089563746 -3.78932779440748 2.53818467690135 C -2.21093000503309 -4.64647488924265 1.51910481903365 C -1.88640691382287 -6.01746876945857 2.11274820057745 N -3.05102975273098 -6.53110440939041 2.81301359421602 C -4.02615331965390 -7.09853834472232 1.88724604928745 C -5.42404343520057 -7.06966022526188 2.51058771342200 N -5.61965208341000 -5.77197597417975 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-1.66646185620949 C -3.23257084902675 -1.69608126299807 -1.20557987465420 N -3.44099321568558 -1.87189955468516 0.21652504616811 C -4.44837648808679 -1.01422163423266 0.79891661763443 C -4.79660831174602 -1.58946585874027 2.16453244774988 C -3.58486190058190 -1.58322932482480 3.08461903103556 C -2.42443604783794 -2.37444340518958 2.44542219339734 C -1.12451534691957 -2.08185951985931 3.28138852889918 C -0.86688589816414 -0.59731951973034 3.62660155901064 C 0.65169220252250 -0.43580978724090 3.65422470288378 C 1.10135873644636 -1.33984080841432 2.51568672600747 C 0.21857277872599 -2.57618773042377 2.68680326452120 C -2.23187087024017 -1.82014299719349 1.01023982162848 C -9.02407554285073 -0.17472335415673 6.08967481982395 C -8.99393554669959 -1.69034894776454 5.92655237262127 C -7.71642990932277 -2.14611676127946 5.22049091533934 N -7.77602921762220 -3.53694678824899 4.81292769730712 C -7.87580174036281 -4.44868243003916 5.94501456550564 C -7.46696078959563 -5.86969484894497 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7.96941161647120 C -0.39075536085727 -2.73350626164957 8.22719495922246 C 0.25362309649440 -2.93162742377640 6.86041113983609 C -0.51931974234153 -4.12366462765841 6.30834527434555 C -2.39285215263135 -6.06807563286118 7.79687000144607 H -2.12024503326831 0.66679217466533 -3.49818181969776 H -3.49372429331031 -0.43072168381992 -3.65878750280111 H -1.85751986640755 -1.07873379837004 -3.53155290351273 H -3.32503600070424 0.45992770019251 -1.33562771233660 H -1.68457530177515 -0.18523705784547 -1.20779037880377 H -4.20044343853580 -1.85515016193255 -1.69213386394402 H -2.55926779040404 -2.49426063010103 -1.53681580439016 H -4.09834114150549 0.03006544110237 0.91034450573443 H -5.32749895903936 -1.01397316408927 0.14955429956640 H -5.61861597528985 -1.02791209312512 2.61367896162710 H -5.08372351816762 -2.63041301404004 2.01543325077894 H -3.29155244446164 -0.55362959976528 3.28396677811559 H -3.83917942663262 -2.07285718824504 4.03851058713442 H -1.29936266732846 -2.62053463777572 4.21435069436326 H -1.26591101422083 0.06008896316427 2.85249830384780 H -1.32345611001941 -0.31626020918364 4.57547998517336 H 0.96069104021502 0.60145186923793 3.52259376918379 H 1.06041913336171 -0.79979970086333 4.59806594926548 H 0.89546937475843 -0.85745195834094 1.55776518775460 H 2.16351586310817 -1.58153552163043 2.55625244646693 H 0.69457716026571 -3.26292627301971 3.38953389693364 H 0.11023397337417 -3.10491601648110 1.74499821617316 H -1.46063356677970 -2.37053369088688 0.47311314036071 H -1.87709900022275 -0.77912888190137 1.10972547147451 H -8.16525266860903 0.16356127676059 6.66602794480465 H -9.00024871291943 0.31660995858911 5.11918682273725 H -9.92898668146822 0.13293829649893 6.60838374529537 H -9.06469744091791 -2.15796044370153 6.90943663322823 H -9.85172767358796 -2.01497202289974 5.33478264108003 H -6.84271558931837 -1.95922977227630 5.87352906703578 H -7.58982235768935 -1.54226833026766 4.31752026702872 H -8.92217935725037 -4.44679843488115 6.26898025165506 H -7.25950271401012 -4.08922591903393 6.78467931572373 H -6.38300267672988 -5.98943651054333 5.63417416526398 H -7.93683404288518 -6.58063684094724 6.24580183435318 H -7.73594751027909 -7.18799801938155 3.87169947370770 H -8.91196645454961 -5.86967606223918 3.97795935225742 H -7.92579942663507 -6.22181316857313 1.53361666317194 H -9.86594565908987 -5.02711117466565 1.96408041660733 H -8.98656314834540 -3.65457126941943 2.63547513277434 H -9.38552003067661 -4.35900925837073 -0.29948271121551 H -9.68520110337088 -2.79962696728853 0.48096447636284 H -7.29770752513042 -2.45098439486375 0.82581317550952 H -7.36649164901781 -3.09184771101165 -0.81845365566288 H -5.81418915919821 -4.33114288257305 1.07299173004872 H -6.70607335262557 -5.26407584839904 -0.12426442854471 H -5.69476358814413 -3.89171789809696 4.24251502038028 H -6.82539419283629 -3.11776115789292 3.06097864629115 H -3.23817453207546 -9.63887343501846 11.28756548779020 H -2.93246878462101 -8.35391201129782 12.45910237689303 H -1.64068546896210 -8.89660142860981 11.38488484254568 H -4.20144737926423 -7.47311211066307 10.51282184832371 H -2.60208921815902 -6.72713578705993 10.61641715706308 H -1.73893660879278 -8.32445504198849 8.91159631928876 H -3.32339307812627 -9.10330733304045 8.82973924641282 H -5.18039795676084 -7.77128106018991 8.28925705261846 H -4.83984638460066 -7.15162169369723 6.66164166213264 H -4.67595553941047 -5.43857267160577 9.17467294645966 H -6.07731006482001 -5.49596770913181 8.11159663164410 H -4.91013136415983 -4.48278094584509 6.28999374645706 H -4.26439489499617 -3.63425478225829 7.69737426274751 H -2.41802114338463 -3.21320978206468 5.88310079638933 H -2.34914377042546 -3.45053018453541 8.82930937076720 H -2.39055866550544 -2.01571283868700 7.81605556811291 H -0.19632253957660 -1.74653917534717 8.64705270261226 H -0.00513850441426 -3.48085400774123 8.92373169918702 H 1.32680545128684 -3.11519601710938 6.92050975080581 H 0.08280460736717 -2.05293480660673 6.23806640248486 H -0.16242823175688 -5.02791728049136 6.80136593204949 H -0.39519023814002 -4.25150601624323 5.23425342002035 H -2.36580262050544 -5.52033669167788 8.75107134840245 H -1.36692420292924 -6.37785642659392 7.58199504528812 Bond Distances (Angstroems) --------------------------- N1-C2=1.4447 N1-Mo8=2.0291 N1-C31=1.4597 C2-N1=1.4447 C2-C3=1.5288 C2-Mo8=2.8565 C2-H20=1.0953 C2-H21=1.1064 C3-C2=1.5288 C3-N4=1.4528 C3-H22=1.0936 C3-H23=1.1013 N4-C3=1.4528 N4-C5=1.4594 N4-Mo8=2.1185 N4-C11=1.4557 C5-N4=1.4594 C5-C6=1.5308 C5-H18=1.0928 C5-H19=1.1004 C6-C5=1.5308 C6-N7=1.4416 C6-H16=1.0995 C6-H17=1.1078 N7-C6=1.4416 N7-Mo8=1.9598 N7-C45=1.4464 Mo8-N1=2.0291 Mo8-C2=2.8565 Mo8-N4=2.1185 Mo8-N7=1.9598 Mo8-N9=2.0269 Mo8-H112=2.0276 N9-Mo8=2.0269 N9-C10=1.4486 N9-C59=1.4639 C10-N9=1.4486 C10-C11=1.5243 C10-H12=1.0958 C10-H13=1.1077 C11-N4=1.4557 C11-C10=1.5243 C11-H14=1.0924 C11-H15=1.1004 H12-C10=1.0958 H13-C10=1.1077 H14-C11=1.0924 H15-C11=1.1004 H16-C6=1.0995 H17-C6=1.1078 H18-C5=1.0928 H19-C5=1.1004 H20-C2=1.0953 H21-C2=1.1064 H22-C3=1.0936 H23-C3=1.1013 C24-C25=1.5236 C24-H66=1.0881 C24-H67=1.0882 C24-H68=1.0884 C25-C24=1.5236 C25-C26=1.5380 C25-H69=1.0923 C25-H70=1.0924 C26-C25=1.5380 C26-N27=1.4480 C26-H71=1.0949 C26-H72=1.0955 N27-C26=1.4480 N27-C28=1.4455 N27-C37=1.4473 C28-N27=1.4455 C28-C29=1.5222 C28-H73=1.1070 C28-H74=1.0929 C29-C28=1.5222 C29-C30=1.5215 C29-H75=1.0921 C29-H76=1.0901 C30-C29=1.5215 C30-C31=1.5431 C30-H77=1.0890 C30-H78=1.1020 C31-N1=1.4597 C31-C30=1.5431 C31-C32=1.5730 C31-C37=1.5505 C32-C31=1.5730 C32-C33=1.5458 C32-C36=1.5498 C32-H79=1.0914 C33-C32=1.5458 C33-C34=1.5274 C33-H80=1.0912 C33-H81=1.0899 C34-C33=1.5274 C34-C35=1.5218 C34-H82=1.0903 C34-H83=1.0910 C35-C34=1.5218 C35-C36=1.5288 C35-H84=1.0921 C35-H85=1.0901 C36-C32=1.5498 C36-C35=1.5288 C36-H86=1.0918 C36-H87=1.0855 C37-N27=1.4473 C37-C31=1.5505 C37-H88=1.0891 C37-H89=1.1043 C38-C39=1.5247 C38-H90=1.0882 C38-H91=1.0880 C38-H92=1.0875 C39-C38=1.5247 C39-C40=1.5291 C39-H93=1.0907 C39-H94=1.0915 C40-C39=1.5291 C40-N41=1.4505 C40-H95=1.1067 C40-H96=1.0936 N41-C40=1.4505 N41-C42=1.4570 N41-C51=1.4259 C42-N41=1.4570 C42-C43=1.5269 C42-H97=1.0954 C42-H98=1.1018 C43-C42=1.5269 C43-C44=1.5172 C43-H99=1.0928 C43-H100=1.0912 C44-C43=1.5172 C44-C45=1.5485 C44-H101=1.0910 C44-H102=1.0898 C45-N7=1.4464 C45-C44=1.5485 C45-C46=1.5607 C45-C51=1.5410 C46-C45=1.5607 C46-C47=1.5410 C46-C50=1.5422 C46-H103=1.0951 C47-C46=1.5410 C47-C48=1.5281 C47-H104=1.0899 C47-H105=1.0888 C48-C47=1.5281 C48-C49=1.5250 C48-H106=1.0921 C48-H107=1.0899 C49-C48=1.5250 C49-C50=1.5294 C49-H108=1.0905 C49-H109=1.0898 C50-C46=1.5422 C50-C49=1.5294 C50-H110=1.0929 C50-H111=1.0919 C51-N41=1.4259 C51-C45=1.5410 C51-H112=1.1695 C51-H113=1.0880 C52-C53=1.5238 C52-H114=1.0883 C52-H115=1.0882 C52-H116=1.0884 C53-C52=1.5238 C53-C54=1.5384 C53-H117=1.0922 C53-H118=1.0923 C54-C53=1.5384 C54-N55=1.4469 C54-H119=1.0957 C54-H120=1.0956 N55-C54=1.4469 N55-C56=1.4544 N55-C65=1.4525 C56-N55=1.4544 C56-C57=1.5260 C56-H121=1.0923 C56-H122=1.0972 C57-C56=1.5260 C57-C58=1.5296 C57-H123=1.0930 C57-H124=1.0909 C58-C57=1.5296 C58-C59=1.5507 C58-H125=1.0969 C58-H126=1.0897 C59-N9=1.4639 C59-C58=1.5507 C59-C60=1.5627 C59-C65=1.5469 C60-C59=1.5627 C60-C61=1.5499 C60-C64=1.5377 C60-H127=1.1005 C61-C60=1.5499 C61-C62=1.5341 C61-H128=1.0890 C61-H129=1.0913 C62-C61=1.5341 C62-C63=1.5240 C62-H130=1.0900 C62-H131=1.0920 C63-C62=1.5240 C63-C64=1.5242 C63-H132=1.0904 C63-H133=1.0902 C64-C60=1.5377 C64-C63=1.5242 C64-H134=1.0900 C64-H135=1.0888 C65-N55=1.4525 C65-C59=1.5469 C65-H136=1.1006 C65-H137=1.0930 H66-C24=1.0881 H67-C24=1.0882 H68-C24=1.0884 H69-C25=1.0923 H70-C25=1.0924 H71-C26=1.0949 H72-C26=1.0955 H73-C28=1.1070 H74-C28=1.0929 H75-C29=1.0921 H76-C29=1.0901 H77-C30=1.0890 H78-C30=1.1020 H79-C32=1.0914 H80-C33=1.0912 H81-C33=1.0899 H82-C34=1.0903 H83-C34=1.0910 H84-C35=1.0921 H85-C35=1.0901 H86-C36=1.0918 H87-C36=1.0855 H88-C37=1.0891 H89-C37=1.1043 H90-C38=1.0882 H91-C38=1.0880 H92-C38=1.0875 H93-C39=1.0907 H94-C39=1.0915 H95-C40=1.1067 H96-C40=1.0936 H97-C42=1.0954 H98-C42=1.1018 H99-C43=1.0928 H100-C43=1.0912 H101-C44=1.0910 H102-C44=1.0898 H103-C46=1.0951 H104-C47=1.0899 H105-C47=1.0888 H106-C48=1.0921 H107-C48=1.0899 H108-C49=1.0905 H109-C49=1.0898 H110-C50=1.0929 H111-C50=1.0919 H112-Mo8=2.0276 H112-C51=1.1695 H113-C51=1.0880 H114-C52=1.0883 H115-C52=1.0882 H116-C52=1.0884 H117-C53=1.0922 H118-C53=1.0923 H119-C54=1.0957 H120-C54=1.0956 H121-C56=1.0923 H122-C56=1.0972 H123-C57=1.0930 H124-C57=1.0909 H125-C58=1.0969 H126-C58=1.0897 H127-C60=1.1005 H128-C61=1.0890 H129-C61=1.0913 H130-C62=1.0900 H131-C62=1.0920 H132-C63=1.0904 H133-C63=1.0902 H134-C64=1.0900 H135-C64=1.0888 H136-C65=1.1006 H137-C65=1.0930 C H Rav=1.0942 sigma=0.0097 Rmin=1.0855 Rmax=1.1695 84 C C Rav=1.5357 sigma=0.0129 Rmin=1.5172 Rmax=1.5730 39 N C Rav=1.4501 sigma=0.0082 Rmin=1.4259 Rmax=1.4639 18 Mo H Rav=2.0276 sigma=0.0000 Rmin=2.0276 Rmax=2.0276 1 Mo C Rav=2.8565 sigma=0.0000 Rmin=2.8565 Rmax=2.8565 1 Mo N Rav=2.0336 sigma=0.0564 Rmin=1.9598 Rmax=2.1185 4 selected bond angles (degree) -------------------- Mo8-N1-C2=109.48 C31-N1-C2=115.98 C31-N1-Mo8=134.40 C3-C2-N1=109.91 Mo8-C2-N1= 42.04 Mo8-C2-C3= 76.06 H20-C2-N1=113.60 H20-C2-C3=106.31 H20-C2-Mo8=149.72 H21-C2-N1=110.71 H21-C2-C3=110.27 H21-C2-Mo8=101.18 H21-C2-H20=105.88 N4-C3-C2=109.52 H22-C3-C2=107.46 H22-C3-N4=107.76 H23-C3-C2=111.30 H23-C3-N4=111.52 H23-C3-H22=109.14 C5-N4-C3=111.55 Mo8-N4-C3=106.94 Mo8-N4-C5=106.45 C11-N4-C3=112.65 C11-N4-C5=111.17 C11-N4-Mo8=107.71 C6-C5-N4=110.15 H18-C5-N4=107.73 H18-C5-C6=107.55 H19-C5-N4=111.05 H19-C5-C6=111.27 H19-C5-H18=108.95 N7-C6-C5=108.02 H16-C6-C5=107.91 H16-C6-N7=112.91 H17-C6-C5=109.90 H17-C6-N7=111.49 H17-C6-H16=106.54 Mo8-N7-C6=115.63 C45-N7-C6=117.82 C45-N7-Mo8=126.54 C2-Mo8-N1= 28.48 N4-Mo8-N1= 83.76 N4-Mo8-C2= 56.30 N7-Mo8-N1=123.68 N7-Mo8-C2=107.72 N7-Mo8-N4= 82.61 N9-Mo8-N1=113.17 N9-Mo8-C2=111.60 N9-Mo8-N4= 82.12 N9-Mo8-N7=118.53 H112-Mo8-N1=113.14 H112-Mo8-C2=132.68 H112-Mo8-N4=149.47 H112-Mo8-N7= 66.87 H112-Mo8-N9=111.29 C10-N9-Mo8=113.52 C59-N9-Mo8=131.23 C59-N9-C10=114.36 C11-C10-N9=110.01 H12-C10-N9=111.42 H12-C10-C11=106.64 H13-C10-N9=111.73 H13-C10-C11=109.46 H13-C10-H12=107.42 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=321.64 C3-C2-N1-C31=145.23 Mo8-C2-N1-C31=183.59 H20-C2-N1-Mo8=202.68 H20-C2-N1-C31= 26.27 H21-C2-N1-Mo8= 83.71 H21-C2-N1-C31=267.29 N4-C3-C2-N1= 51.24 N4-C3-C2-Mo8= 25.88 N4-C3-C2-H20=174.58 N4-C3-C2-H21=288.91 H22-C3-C2-N1=294.45 H22-C3-C2-Mo8=269.09 H22-C3-C2-H20= 57.79 H22-C3-C2-H21=172.12 H23-C3-C2-N1=175.01 H23-C3-C2-Mo8=149.65 H23-C3-C2-H20=298.35 H23-C3-C2-H21= 52.68 C5-N4-C3-C2= 79.34 C5-N4-C3-H22=195.94 C5-N4-C3-H23=315.70 Mo8-N4-C3-C2=323.33 Mo8-N4-C3-H22= 79.93 Mo8-N4-C3-H23=199.69 C11-N4-C3-C2=205.18 C11-N4-C3-H22=321.79 C11-N4-C3-H23= 81.54 C6-C5-N4-C3=204.41 C6-C5-N4-Mo8=320.72 C6-C5-N4-C11= 77.76 H18-C5-N4-C3=321.45 H18-C5-N4-Mo8= 77.76 H18-C5-N4-C11=194.80 H19-C5-N4-C3= 80.68 H19-C5-N4-Mo8=196.99 H19-C5-N4-C11=314.03 N7-C6-C5-N4= 45.25 N7-C6-C5-H18=288.10 N7-C6-C5-H19=168.86 H16-C6-C5-N4=167.62 H16-C6-C5-H18= 50.47 H16-C6-C5-H19=291.22 H17-C6-C5-N4=283.42 H17-C6-C5-H18=166.26 H17-C6-C5-H19= 47.02 Mo8-N7-C6-C5=331.16 Mo8-N7-C6-H16=211.91 Mo8-N7-C6-H17= 92.01 C45-N7-C6-C5=152.03 C45-N7-C6-H16= 32.78 C45-N7-C6-H17=272.88 C2-Mo8-N1-C31=175.49 N4-Mo8-N1-C2= 14.27 N4-Mo8-N1-C31=189.75 N7-Mo8-N1-C2=297.47 N7-Mo8-N1-C31=112.96 N9-Mo8-N1-C2= 92.91 N9-Mo8-N1-C31=268.40 H112-Mo8-N1-C2=220.68 H112-Mo8-N1-C31= 36.17 N1-Mo8-N4-C3= 13.11 N1-Mo8-N4-C5=253.75 N1-Mo8-N4-C11=134.43 C2-Mo8-N4-C3= 21.23 C2-Mo8-N4-C5=261.87 C2-Mo8-N4-C11=142.55 N7-Mo8-N4-C3=138.33 N7-Mo8-N4-C5= 18.97 N7-Mo8-N4-C11=259.65 N9-Mo8-N4-C3=258.61 N9-Mo8-N4-C5=139.25 N9-Mo8-N4-C11= 19.93 H112-Mo8-N4-C3=139.48 H112-Mo8-N4-C5= 20.12 H112-Mo8-N4-C11=260.80 N1-Mo8-N7-C6= 83.53 N1-Mo8-N7-C45=262.58 C2-Mo8-N7-C6= 57.16 C2-Mo8-N7-C45=236.21 N4-Mo8-N7-C6= 6.13 N4-Mo8-N7-C45=185.18 N9-Mo8-N7-C6=289.31 N9-Mo8-N7-C45=108.36 H112-Mo8-N7-C6=186.76 H112-Mo8-N7-C45= 5.81 C10-N9-Mo8-N1=284.62 C10-N9-Mo8-C2=315.43 C10-N9-Mo8-N4= 4.33 C10-N9-Mo8-N7= 81.44 C10-N9-Mo8-H112=155.89 C59-N9-Mo8-N1= 93.05 C59-N9-Mo8-C2=123.86 C59-N9-Mo8-N4=172.76 C59-N9-Mo8-N7=249.87 C59-N9-Mo8-H112=324.32 C11-C10-N9-Mo8=333.04 C11-C10-N9-C59=162.57 H12-C10-N9-Mo8=214.99 H12-C10-N9-C59= 44.52 H13-C10-N9-Mo8= 94.83 H13-C10-N9-C59=284.36 CMA Distance (Angstroems) --------------------------- R(CMA): 3.6065 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 302 : : # atomic orbitals 301 : : # shells 191 : : # electrons 305 : : 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 -164.0928454 -0.164093E+03 0.826E-05 2.11 0.0 T 2 -164.0928454 0.158423E-09 0.177E-04 2.11 48.3 T 3 -164.0928454 -0.242238E-09 0.499E-05 2.11 171.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6590409 -17.9334 ... ... ... ... 147 2.0000 -0.3370277 -9.1710 148 2.0000 -0.3307517 -9.0002 149 2.0000 -0.3189338 -8.6786 150 2.0000 -0.3089966 -8.4082 151 2.0000 -0.2942900 -8.0080 152 1.8701 -0.2614633 -7.1148 153 1.1299 -0.2578503 -7.0165 (HOMO) 154 -0.1803116 -4.9065 (LUMO) 155 -0.1602577 -4.3608 156 -0.1462513 -3.9797 157 -0.0182848 -0.4976 158 0.0027256 0.0742 ... ... ... 301 2.2184263 60.3665 ------------------------------------------------------------- HL-Gap 0.0775387 Eh 2.1099 eV Fermi-level -0.2393689 Eh -6.5136 eV SCC (total) 0 d, 0 h, 0 min, 0.176 sec SCC setup ... 0 min, 0.004 sec ( 2.144%) Dispersion ... 0 min, 0.005 sec ( 2.728%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.015 sec ( 8.697%) iterations ... 0 min, 0.054 sec ( 30.556%) molecular gradient ... 0 min, 0.096 sec ( 54.632%) printout ... 0 min, 0.002 sec ( 1.008%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.982477203351 Eh :: :: total w/o Gsasa/hb -161.940338469195 Eh :: :: gradient norm 0.000438622559 Eh/a0 :: :: HOMO-LUMO gap 2.109934203059 eV :: ::.................................................:: :: SCC energy -164.092845381668 Eh :: :: -> isotropic ES 0.075395661208 Eh :: :: -> anisotropic ES 0.039642180951 Eh :: :: -> anisotropic XC 0.096748892666 Eh :: :: -> dispersion -0.184597643311 Eh :: :: -> Gsolv -0.043622664213 Eh :: :: -> Gelec -0.001483930056 Eh :: :: -> Gsasa -0.046662614028 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.097965272505 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 143.77 min estimated wall time 11.99 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -12.18 16.23 20.33 26.09 30.96 35.27 eigval : 40.43 42.40 44.13 50.55 54.98 58.23 eigval : 63.01 65.72 68.16 68.84 71.59 73.93 eigval : 79.63 83.92 97.65 101.86 105.25 108.98 eigval : 110.37 114.65 124.00 134.10 140.98 149.34 eigval : 163.38 173.84 178.80 183.06 194.55 198.89 eigval : 206.48 207.62 214.80 226.05 228.08 228.69 eigval : 232.23 239.13 240.34 248.87 257.09 263.34 eigval : 267.53 271.03 280.92 287.03 291.02 295.31 eigval : 300.78 303.82 305.61 313.16 321.43 332.43 eigval : 334.28 338.70 346.48 354.88 359.90 368.48 eigval : 371.43 379.57 382.40 391.88 401.17 404.21 eigval : 411.61 416.12 420.37 451.26 452.20 461.40 eigval : 478.12 488.51 501.25 517.59 529.94 531.23 eigval : 538.54 541.94 549.19 558.38 568.77 579.30 eigval : 589.87 592.68 608.68 611.51 611.77 631.35 eigval : 646.07 654.61 657.93 759.78 770.13 779.93 eigval : 783.65 784.67 790.45 798.15 823.85 832.79 eigval : 834.82 843.38 846.77 861.19 861.58 866.57 eigval : 871.96 873.82 876.38 881.37 882.09 896.42 eigval : 899.80 901.33 906.12 906.77 912.76 917.10 eigval : 917.96 924.88 929.45 932.15 937.76 942.45 eigval : 945.76 951.38 956.34 961.16 967.55 968.87 eigval : 973.06 978.49 981.30 981.98 985.53 986.83 eigval : 991.64 997.36 999.79 1003.07 1006.80 1009.99 eigval : 1013.51 1015.53 1032.11 1035.96 1040.50 1048.86 eigval : 1053.37 1055.94 1061.11 1063.46 1067.97 1069.36 eigval : 1077.73 1082.81 1083.29 1085.70 1086.58 1088.46 eigval : 1091.32 1092.96 1096.34 1100.97 1101.91 1105.50 eigval : 1105.83 1107.48 1108.56 1110.17 1111.57 1115.95 eigval : 1118.42 1121.30 1123.29 1124.92 1131.64 1135.20 eigval : 1137.21 1141.60 1143.18 1143.63 1148.56 1152.28 eigval : 1155.24 1158.48 1164.33 1166.40 1166.99 1169.88 eigval : 1170.46 1175.33 1177.80 1181.01 1185.11 1200.25 eigval : 1200.50 1206.94 1208.67 1210.42 1213.56 1215.59 eigval : 1219.84 1222.98 1223.65 1224.63 1225.37 1228.47 eigval : 1229.79 1231.25 1234.85 1236.51 1240.80 1246.77 eigval : 1250.81 1253.24 1256.44 1256.70 1258.44 1265.73 eigval : 1268.80 1274.26 1280.36 1286.30 1287.79 1294.53 eigval : 1295.25 1297.62 1298.02 1298.25 1299.87 1302.39 eigval : 1303.18 1304.77 1308.29 1309.51 1310.85 1311.53 eigval : 1315.57 1316.75 1317.72 1319.27 1320.19 1321.32 eigval : 1323.15 1324.25 1324.66 1325.93 1327.46 1331.23 eigval : 1331.67 1333.15 1334.36 1337.33 1339.18 1340.43 eigval : 1341.60 1346.08 1347.87 1349.11 1349.66 1353.98 eigval : 1357.18 1357.88 1366.10 1372.23 1374.20 1377.39 eigval : 1392.28 1410.07 1410.79 1413.35 1441.23 1443.48 eigval : 1449.31 1451.72 1459.94 1460.51 1466.39 1472.62 eigval : 1477.06 1477.97 1479.55 1480.04 1480.91 1482.85 eigval : 1483.90 1484.91 1486.74 1487.41 1489.70 1491.09 eigval : 1491.98 1492.93 1493.37 1495.54 1495.89 1497.50 eigval : 1497.83 1499.25 1499.64 1500.08 1500.91 1501.23 eigval : 1501.34 1502.28 1503.44 1504.10 1506.34 1509.28 eigval : 1510.07 1512.35 1527.14 2085.29 2738.67 2740.10 eigval : 2751.57 2766.54 2780.04 2797.48 2825.33 2835.73 eigval : 2836.14 2848.80 2853.21 2859.79 2863.10 2874.61 eigval : 2886.46 2897.57 2913.19 2914.66 2917.95 2921.20 eigval : 2925.10 2929.35 2933.33 2940.03 2946.05 2946.49 eigval : 2951.29 2951.91 2954.39 2956.82 2960.02 2960.40 eigval : 2960.78 2961.05 2961.47 2962.35 2963.23 2964.41 eigval : 2965.30 2966.93 2967.65 2969.81 2970.32 2972.65 eigval : 2975.69 2980.47 2980.95 2981.57 2982.56 2982.86 eigval : 2983.41 2984.90 2985.47 2987.92 2990.50 2990.84 eigval : 2991.28 2992.09 2992.68 2992.92 2993.26 2993.65 eigval : 2994.30 2996.10 2998.76 3000.89 3001.53 3001.72 eigval : 3002.98 3003.95 3007.93 3012.02 3018.80 3022.26 eigval : 3022.31 3022.96 3024.03 3025.38 3028.85 3030.76 eigval : 3031.51 3036.36 3044.62 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6590409 -17.9334 ... ... ... ... 141 2.0000 -0.3960504 -10.7771 142 2.0000 -0.3926395 -10.6843 143 2.0000 -0.3851592 -10.4807 144 2.0000 -0.3690097 -10.0413 145 2.0000 -0.3671402 -9.9904 146 2.0000 -0.3469095 -9.4399 147 2.0000 -0.3370277 -9.1710 148 2.0000 -0.3307517 -9.0002 149 2.0000 -0.3189338 -8.6786 150 2.0000 -0.3089967 -8.4082 151 2.0000 -0.2942901 -8.0080 152 1.8701 -0.2614637 -7.1148 153 1.1299 -0.2578506 -7.0165 (HOMO) 154 -0.1803119 -4.9065 (LUMO) 155 -0.1602579 -4.3608 156 -0.1462515 -3.9797 157 -0.0182849 -0.4976 158 0.0027256 0.0742 159 0.0120988 0.3292 160 0.0196322 0.5342 161 0.0205946 0.5604 162 0.0350874 0.9548 163 0.0380294 1.0348 164 0.0391813 1.0662 ... ... ... 301 2.2184258 60.3664 ------------------------------------------------------------- HL-Gap 0.0775387 Eh 2.1099 eV Fermi-level -0.2393692 Eh -6.5136 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.294 27.568 7.798 2 6 C 3.932 0.045 19.751 6.316 3 6 C 3.913 0.005 20.435 6.425 4 7 N 3.566 -0.027 21.770 6.930 5 6 C 3.921 0.003 20.464 6.429 6 6 C 3.894 0.044 19.783 6.323 7 7 N 2.690 -0.293 27.557 7.797 8 42 Mo 5.077 -0.036 400.635 41.168 9 7 N 2.672 -0.288 27.437 7.780 10 6 C 3.869 0.030 20.021 6.363 11 6 C 3.900 0.003 20.478 6.433 12 1 H 0.924 0.041 2.441 2.443 13 1 H 0.922 0.001 3.048 2.730 14 1 H 0.924 0.063 2.166 2.302 15 1 H 0.923 0.025 2.666 2.553 16 1 H 0.923 0.013 2.839 2.635 17 1 H 0.922 0.008 2.916 2.671 18 1 H 0.924 0.063 2.164 2.301 19 1 H 0.923 0.027 2.626 2.534 20 1 H 0.924 0.006 2.963 2.692 21 1 H 0.922 0.013 2.840 2.636 22 1 H 0.924 0.063 2.163 2.300 23 1 H 0.923 0.022 2.702 2.571 24 6 C 3.752 -0.102 22.509 6.766 25 6 C 3.798 -0.057 21.607 6.619 26 6 C 3.752 0.008 20.498 6.456 27 7 N 2.731 -0.192 25.165 7.451 28 6 C 3.767 0.022 20.240 6.412 29 6 C 3.810 -0.060 21.655 6.624 30 6 C 3.814 -0.055 21.556 6.608 31 6 C 3.844 0.086 19.120 6.220 32 6 C 3.860 -0.039 21.236 6.554 33 6 C 3.828 -0.056 21.550 6.605 34 6 C 3.827 -0.054 21.515 6.600 35 6 C 3.827 -0.054 21.514 6.600 36 6 C 3.825 -0.051 21.471 6.594 37 6 C 3.770 0.022 20.231 6.410 38 6 C 3.752 -0.105 22.563 6.774 39 6 C 3.800 -0.059 21.640 6.623 40 6 C 3.761 0.009 20.465 6.449 41 7 N 2.728 -0.167 24.610 7.368 42 6 C 3.757 0.009 20.483 6.453 43 6 C 3.806 -0.060 21.652 6.624 44 6 C 3.811 -0.064 21.720 6.634 45 6 C 3.890 0.086 19.110 6.215 46 6 C 3.866 -0.030 21.064 6.527 47 6 C 3.824 -0.067 21.766 6.639 48 6 C 3.826 -0.055 21.542 6.604 49 6 C 3.825 -0.054 21.532 6.603 50 6 C 3.821 -0.055 21.541 6.605 51 6 C 3.850 0.020 20.202 6.393 52 6 C 3.752 -0.102 22.509 6.766 53 6 C 3.798 -0.056 21.590 6.616 54 6 C 3.749 0.009 20.495 6.457 55 7 N 2.725 -0.201 25.359 7.479 56 6 C 3.754 0.014 20.396 6.440 57 6 C 3.802 -0.056 21.587 6.615 58 6 C 3.811 -0.068 21.788 6.644 59 6 C 3.850 0.085 19.133 6.222 60 6 C 3.868 -0.030 21.067 6.527 61 6 C 3.820 -0.059 21.616 6.617 62 6 C 3.828 -0.054 21.528 6.602 63 6 C 3.828 -0.054 21.530 6.602 64 6 C 3.832 -0.047 21.397 6.581 65 6 C 3.759 0.022 20.257 6.417 66 1 H 0.925 0.036 2.507 2.476 67 1 H 0.925 0.034 2.524 2.485 68 1 H 0.925 0.033 2.542 2.493 69 1 H 0.924 0.026 2.650 2.546 70 1 H 0.924 0.023 2.682 2.561 71 1 H 0.924 0.031 2.570 2.507 72 1 H 0.924 0.027 2.632 2.537 73 1 H 0.922 -0.001 3.067 2.739 74 1 H 0.924 0.028 2.618 2.530 75 1 H 0.924 0.026 2.650 2.546 76 1 H 0.925 0.073 2.053 2.241 77 1 H 0.925 0.032 2.560 2.502 78 1 H 0.923 0.052 2.298 2.371 79 1 H 0.924 0.049 2.334 2.389 80 1 H 0.924 0.023 2.688 2.564 81 1 H 0.925 0.024 2.672 2.556 82 1 H 0.924 0.025 2.665 2.553 83 1 H 0.924 0.031 2.572 2.508 84 1 H 0.924 0.024 2.675 2.558 85 1 H 0.925 0.025 2.658 2.550 86 1 H 0.924 0.024 2.673 2.557 87 1 H 0.925 0.020 2.726 2.582 88 1 H 0.925 0.019 2.746 2.592 89 1 H 0.923 -0.004 3.122 2.763 90 1 H 0.925 0.036 2.499 2.472 91 1 H 0.925 0.037 2.489 2.467 92 1 H 0.925 0.041 2.441 2.443 93 1 H 0.924 0.036 2.497 2.471 94 1 H 0.924 0.044 2.403 2.424 95 1 H 0.922 0.010 2.892 2.659 96 1 H 0.924 0.035 2.518 2.481 97 1 H 0.924 0.037 2.485 2.465 98 1 H 0.923 0.018 2.771 2.603 99 1 H 0.924 0.060 2.203 2.321 100 1 H 0.924 0.032 2.557 2.501 101 1 H 0.924 0.027 2.632 2.537 102 1 H 0.925 0.039 2.464 2.455 103 1 H 0.924 0.019 2.756 2.596 104 1 H 0.925 0.026 2.642 2.542 105 1 H 0.925 0.048 2.349 2.397 106 1 H 0.924 0.029 2.595 2.519 107 1 H 0.925 0.028 2.611 2.527 108 1 H 0.924 0.028 2.610 2.527 109 1 H 0.925 0.025 2.663 2.552 110 1 H 0.924 0.048 2.345 2.395 111 1 H 0.924 0.022 2.702 2.571 112 1 H 1.494 0.082 1.949 2.179 113 1 H 0.925 0.059 2.207 2.323 114 1 H 0.925 0.034 2.537 2.491 115 1 H 0.925 0.035 2.511 2.478 116 1 H 0.925 0.033 2.546 2.495 117 1 H 0.924 0.028 2.615 2.529 118 1 H 0.924 0.023 2.690 2.565 119 1 H 0.924 0.026 2.640 2.541 120 1 H 0.924 0.029 2.600 2.521 121 1 H 0.924 0.022 2.696 2.568 122 1 H 0.924 0.044 2.396 2.421 123 1 H 0.924 0.025 2.659 2.550 124 1 H 0.924 0.029 2.604 2.523 125 1 H 0.924 0.062 2.177 2.307 126 1 H 0.925 0.026 2.648 2.545 127 1 H 0.923 0.043 2.415 2.430 128 1 H 0.925 0.026 2.650 2.546 129 1 H 0.924 0.024 2.668 2.555 130 1 H 0.925 0.026 2.638 2.540 131 1 H 0.924 0.026 2.649 2.545 132 1 H 0.924 0.023 2.688 2.564 133 1 H 0.924 0.035 2.518 2.482 134 1 H 0.925 0.022 2.697 2.568 135 1 H 0.925 0.029 2.599 2.521 136 1 H 0.923 0.004 2.997 2.707 137 1 H 0.924 0.017 2.779 2.607 Mol. C6AA /au·bohr⁶ : 156527.091089 Mol. C8AA /au·bohr⁸ : 3811400.674148 Mol. α(0) /au : 598.469925 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 3.186 -- 2 C 1.017 31 C 1.003 8 Mo 0.928 2 6 C 3.993 -- 1 N 1.017 3 C 0.982 20 H 0.947 21 H 0.944 3 6 C 3.973 -- 2 C 0.982 4 N 0.977 23 H 0.965 22 H 0.950 4 7 N 3.536 -- 3 C 0.977 5 C 0.975 11 C 0.970 8 Mo 0.514 5 6 C 3.976 -- 6 C 0.984 4 N 0.975 19 H 0.966 18 H 0.952 6 6 C 3.993 -- 7 N 1.012 5 C 0.984 16 H 0.957 17 H 0.945 7 7 N 3.225 -- 6 C 1.012 45 C 1.002 8 Mo 0.963 8 42 Mo 4.774 -- 7 N 0.963 9 N 0.960 1 N 0.928 4 N 0.514 112 H 0.177 51 C 0.116 9 7 N 3.204 -- 10 C 1.010 59 C 0.998 8 Mo 0.960 10 6 C 3.991 -- 9 N 1.010 11 C 0.986 12 H 0.952 13 H 0.943 11 6 C 3.974 -- 10 C 0.986 4 N 0.970 15 H 0.966 14 H 0.952 12 1 H 0.998 -- 10 C 0.952 13 1 H 0.998 -- 10 C 0.943 14 1 H 0.995 -- 11 C 0.952 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.999 -- 6 C 0.957 17 1 H 0.999 -- 6 C 0.945 18 1 H 0.996 -- 5 C 0.952 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.999 -- 2 C 0.947 21 1 H 0.998 -- 2 C 0.944 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.997 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.989 70 H 0.978 69 H 0.978 26 6 C 3.986 -- 27 N 1.008 25 C 0.989 72 H 0.972 71 H 0.971 27 7 N 3.141 -- 26 C 1.008 28 C 1.006 37 C 1.004 28 6 C 3.988 -- 27 N 1.006 29 C 1.003 74 H 0.972 73 H 0.960 29 6 C 3.994 -- 30 C 1.006 28 C 1.003 75 H 0.973 76 H 0.933 30 6 C 3.988 -- 29 C 1.006 31 C 0.971 77 H 0.971 78 H 0.917 31 6 C 3.982 -- 1 N 1.003 30 C 0.971 37 C 0.965 32 C 0.943 32 6 C 3.984 -- 33 C 0.992 36 C 0.990 79 H 0.949 31 C 0.943 33 6 C 3.995 -- 34 C 1.005 32 C 0.992 81 H 0.980 80 H 0.969 34 6 C 3.997 -- 35 C 1.008 33 C 1.005 82 H 0.979 83 H 0.976 35 6 C 3.998 -- 34 C 1.008 36 C 1.006 84 H 0.980 85 H 0.980 36 6 C 3.997 -- 35 C 1.006 32 C 0.990 86 H 0.979 87 H 0.966 37 6 C 3.983 -- 27 N 1.004 31 C 0.965 88 H 0.963 89 H 0.953 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.995 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.977 40 6 C 3.982 -- 39 C 1.002 41 N 1.000 96 H 0.969 95 H 0.959 41 7 N 3.194 -- 51 C 1.043 40 C 1.000 42 C 0.993 42 6 C 3.984 -- 43 C 1.004 41 N 0.993 97 H 0.973 98 H 0.960 43 6 C 3.995 -- 44 C 1.010 42 C 1.004 100 H 0.977 99 H 0.946 44 6 C 3.995 -- 43 C 1.010 101 H 0.973 102 H 0.973 45 C 0.960 45 6 C 3.978 -- 7 N 1.002 51 C 0.961 44 C 0.960 46 C 0.949 46 6 C 3.991 -- 47 C 0.992 50 C 0.992 103 H 0.967 45 C 0.949 47 6 C 3.994 -- 48 C 1.006 46 C 0.992 104 H 0.980 105 H 0.973 48 6 C 3.997 -- 49 C 1.007 47 C 1.006 106 H 0.980 107 H 0.980 49 6 C 3.998 -- 48 C 1.007 50 C 1.006 109 H 0.980 108 H 0.976 50 6 C 3.995 -- 49 C 1.006 46 C 0.992 111 H 0.982 110 H 0.949 51 6 C 3.966 -- 41 N 1.043 45 C 0.961 113 H 0.946 112 H 0.769 8 Mo 0.116 52 6 C 3.997 -- 53 C 1.018 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.018 54 C 0.988 117 H 0.977 118 H 0.976 54 6 C 3.986 -- 55 N 1.011 53 C 0.988 119 H 0.972 120 H 0.972 55 7 N 3.139 -- 54 C 1.011 65 C 0.998 56 C 0.997 56 6 C 3.986 -- 57 C 1.001 55 N 0.997 121 H 0.974 122 H 0.958 57 6 C 3.998 -- 58 C 1.007 56 C 1.001 123 H 0.975 124 H 0.972 58 6 C 3.991 -- 57 C 1.007 126 H 0.973 59 C 0.967 125 H 0.908 59 6 C 3.983 -- 9 N 0.998 65 C 0.973 58 C 0.967 60 C 0.947 60 6 C 3.981 -- 64 C 0.995 61 C 0.988 59 C 0.947 127 H 0.935 61 6 C 3.996 -- 62 C 1.003 60 C 0.988 129 H 0.983 128 H 0.973 62 6 C 3.997 -- 63 C 1.007 61 C 1.003 131 H 0.982 130 H 0.981 63 6 C 3.997 -- 62 C 1.007 64 C 1.006 132 H 0.980 133 H 0.974 64 6 C 3.997 -- 63 C 1.006 60 C 0.995 134 H 0.969 135 H 0.965 65 6 C 3.984 -- 55 N 0.998 59 C 0.973 137 H 0.961 136 H 0.955 66 1 H 0.999 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.999 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.972 73 1 H 0.998 -- 28 C 0.960 74 1 H 0.999 -- 28 C 0.972 75 1 H 0.998 -- 29 C 0.973 76 1 H 0.994 -- 29 C 0.933 77 1 H 0.998 -- 30 C 0.971 78 1 H 0.997 -- 30 C 0.917 79 1 H 0.997 -- 32 C 0.949 80 1 H 0.999 -- 33 C 0.969 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.999 -- 34 C 0.979 83 1 H 0.999 -- 34 C 0.976 84 1 H 0.999 -- 35 C 0.980 85 1 H 0.999 -- 35 C 0.980 86 1 H 0.999 -- 36 C 0.979 87 1 H 0.999 -- 36 C 0.966 88 1 H 1.000 -- 37 C 0.963 89 1 H 0.998 -- 37 C 0.953 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 0.999 -- 40 C 0.959 96 1 H 0.998 -- 40 C 0.969 97 1 H 0.998 -- 42 C 0.973 98 1 H 0.999 -- 42 C 0.960 99 1 H 0.996 -- 43 C 0.946 100 1 H 0.998 -- 43 C 0.977 101 1 H 0.999 -- 44 C 0.973 102 1 H 0.997 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.967 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.998 -- 47 C 0.973 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.999 -- 48 C 0.980 108 1 H 0.999 -- 49 C 0.976 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.997 -- 50 C 0.949 111 1 H 0.999 -- 50 C 0.982 112 1 H 0.996 -- 51 C 0.769 8 Mo 0.177 113 1 H 0.996 -- 51 C 0.946 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.977 118 1 H 0.999 -- 53 C 0.976 119 1 H 0.999 -- 54 C 0.972 120 1 H 0.999 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.974 122 1 H 0.998 -- 56 C 0.958 123 1 H 0.997 -- 57 C 0.975 124 1 H 0.999 -- 57 C 0.972 125 1 H 0.996 -- 58 C 0.908 126 1 H 0.999 -- 58 C 0.973 127 1 H 0.997 -- 60 C 0.935 128 1 H 0.999 -- 61 C 0.973 129 1 H 0.999 -- 61 C 0.983 130 1 H 0.999 -- 62 C 0.981 131 1 H 0.999 -- 62 C 0.982 132 1 H 0.999 -- 63 C 0.980 133 1 H 0.999 -- 63 C 0.974 134 1 H 0.999 -- 64 C 0.969 135 1 H 0.999 -- 64 C 0.965 136 1 H 0.999 -- 65 C 0.955 137 1 H 1.000 -- 65 C 0.961 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.937 -0.264 -0.034 full: -0.213 -0.332 -0.209 1.135 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 14.388 5.790 -0.194 -15.415 3.326 -14.194 q+dip: -2.908 0.678 9.094 -5.501 2.555 -6.185 full: -2.865 0.293 9.232 -6.523 2.725 -6.367 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 819.1568495 center of mass at/Å : -4.0090996 -4.1571812 4.0475420 moments of inertia/u·Å² : 0.8266334E+04 0.1114778E+05 0.1445977E+05 rotational constants/cm⁻¹ : 0.2039312E-02 0.1512196E-02 0.1165830E-02 * 133 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4446898 2 6 C 3 6 C 1.5288402 3 6 C 4 7 N 1.4527697 4 7 N 5 6 C 1.4594154 5 6 C 6 6 C 1.5308449 6 6 C 7 7 N 1.4415984 1 7 N 8 42 Mo 2.0291182 4 7 N 8 42 Mo 2.1185127 (max) 7 7 N 8 42 Mo 1.9598364 8 42 Mo 9 7 N 2.0269047 9 7 N 10 6 C 1.4486309 4 7 N 11 6 C 1.4556920 10 6 C 11 6 C 1.5242703 10 6 C 12 1 H 1.0957796 10 6 C 13 1 H 1.1077262 11 6 C 14 1 H 1.0924114 11 6 C 15 1 H 1.1003971 6 6 C 16 1 H 1.0994750 6 6 C 17 1 H 1.1078052 5 6 C 18 1 H 1.0928100 5 6 C 19 1 H 1.1003904 2 6 C 20 1 H 1.0953042 2 6 C 21 1 H 1.1063995 3 6 C 22 1 H 1.0936092 3 6 C 23 1 H 1.1012934 24 6 C 25 6 C 1.5235733 25 6 C 26 6 C 1.5380394 26 6 C 27 7 N 1.4480106 27 7 N 28 6 C 1.4455493 28 6 C 29 6 C 1.5221952 29 6 C 30 6 C 1.5214887 1 7 N 31 6 C 1.4597085 33 6 C 34 6 C 1.5273927 34 6 C 35 6 C 1.5217560 35 6 C 36 6 C 1.5287727 27 7 N 37 6 C 1.4472868 38 6 C 39 6 C 1.5246766 39 6 C 40 6 C 1.5291397 40 6 C 41 7 N 1.4505407 41 7 N 42 6 C 1.4569961 42 6 C 43 6 C 1.5268857 43 6 C 44 6 C 1.5171954 7 7 N 45 6 C 1.4464281 46 6 C 47 6 C 1.5409652 47 6 C 48 6 C 1.5280554 48 6 C 49 6 C 1.5250118 49 6 C 50 6 C 1.5294258 41 7 N 51 6 C 1.4259141 45 6 C 51 6 C 1.5409604 52 6 C 53 6 C 1.5237511 53 6 C 54 6 C 1.5383934 54 6 C 55 7 N 1.4469265 55 7 N 56 6 C 1.4543602 56 6 C 57 6 C 1.5260182 57 6 C 58 6 C 1.5295687 9 7 N 59 6 C 1.4638995 61 6 C 62 6 C 1.5341291 62 6 C 63 6 C 1.5239994 60 6 C 64 6 C 1.5376531 63 6 C 64 6 C 1.5241950 55 7 N 65 6 C 1.4525162 24 6 C 66 1 H 1.0881191 24 6 C 67 1 H 1.0882140 24 6 C 68 1 H 1.0883700 25 6 C 69 1 H 1.0922787 25 6 C 70 1 H 1.0924181 26 6 C 71 1 H 1.0949042 26 6 C 72 1 H 1.0955112 28 6 C 73 1 H 1.1070125 28 6 C 74 1 H 1.0929447 29 6 C 75 1 H 1.0921410 29 6 C 76 1 H 1.0900628 30 6 C 77 1 H 1.0889655 30 6 C 78 1 H 1.1019629 32 6 C 79 1 H 1.0914033 33 6 C 80 1 H 1.0911659 33 6 C 81 1 H 1.0898721 34 6 C 82 1 H 1.0902839 34 6 C 83 1 H 1.0910467 35 6 C 84 1 H 1.0921096 35 6 C 85 1 H 1.0900642 36 6 C 86 1 H 1.0917969 36 6 C 87 1 H 1.0854897 (min) 37 6 C 88 1 H 1.0891475 37 6 C 89 1 H 1.1042966 38 6 C 90 1 H 1.0882079 38 6 C 91 1 H 1.0880364 38 6 C 92 1 H 1.0874645 39 6 C 93 1 H 1.0907472 39 6 C 94 1 H 1.0915031 40 6 C 95 1 H 1.1066899 40 6 C 96 1 H 1.0936264 42 6 C 97 1 H 1.0953829 42 6 C 98 1 H 1.1018487 43 6 C 99 1 H 1.0927889 43 6 C 100 1 H 1.0911828 44 6 C 101 1 H 1.0910180 44 6 C 102 1 H 1.0897819 46 6 C 103 1 H 1.0951125 47 6 C 104 1 H 1.0899175 47 6 C 105 1 H 1.0888494 48 6 C 106 1 H 1.0921264 48 6 C 107 1 H 1.0898989 49 6 C 108 1 H 1.0905093 49 6 C 109 1 H 1.0898481 50 6 C 110 1 H 1.0929134 50 6 C 111 1 H 1.0918939 51 6 C 112 1 H 1.1694610 51 6 C 113 1 H 1.0880035 52 6 C 114 1 H 1.0883375 52 6 C 115 1 H 1.0881660 52 6 C 116 1 H 1.0883636 53 6 C 117 1 H 1.0921973 53 6 C 118 1 H 1.0922772 54 6 C 119 1 H 1.0956594 54 6 C 120 1 H 1.0956269 56 6 C 121 1 H 1.0922551 56 6 C 122 1 H 1.0971734 57 6 C 123 1 H 1.0930447 57 6 C 124 1 H 1.0908586 58 6 C 125 1 H 1.0969332 58 6 C 126 1 H 1.0897207 60 6 C 127 1 H 1.1004873 61 6 C 128 1 H 1.0890268 61 6 C 129 1 H 1.0913408 62 6 C 130 1 H 1.0900408 62 6 C 131 1 H 1.0919673 63 6 C 132 1 H 1.0904265 63 6 C 133 1 H 1.0902261 64 6 C 134 1 H 1.0900064 64 6 C 135 1 H 1.0887723 65 6 C 136 1 H 1.1005681 65 6 C 137 1 H 1.0930068 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0942414 1.1694610 1.0854897 6 C 6 C 27 1.5284147 1.5409652 1.5171954 6 C 7 N 18 1.4500518 1.4638995 1.4259141 7 N 42 Mo 4 2.0335930 2.1185127 1.9598364 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -12.18 16.23 20.33 26.09 30.96 35.27 eigval : 40.43 42.40 44.13 50.55 54.98 58.23 eigval : 63.01 65.72 68.16 68.84 71.59 73.93 eigval : 79.63 83.92 97.65 101.86 105.25 108.98 eigval : 110.37 114.65 124.00 134.10 140.98 149.34 eigval : 163.38 173.84 178.80 183.06 194.55 198.89 eigval : 206.48 207.62 214.80 226.05 228.08 228.69 eigval : 232.23 239.13 240.34 248.87 257.09 263.34 eigval : 267.53 271.03 280.92 287.03 291.02 295.31 eigval : 300.78 303.82 305.61 313.16 321.43 332.43 eigval : 334.28 338.70 346.48 354.88 359.90 368.48 eigval : 371.43 379.57 382.40 391.88 401.17 404.21 eigval : 411.61 416.12 420.37 451.26 452.20 461.40 eigval : 478.12 488.51 501.25 517.59 529.94 531.23 eigval : 538.54 541.94 549.19 558.38 568.77 579.30 eigval : 589.87 592.68 608.68 611.51 611.77 631.35 eigval : 646.07 654.61 657.93 759.78 770.13 779.93 eigval : 783.65 784.67 790.45 798.15 823.85 832.79 eigval : 834.82 843.38 846.77 861.19 861.58 866.57 eigval : 871.96 873.82 876.38 881.37 882.09 896.42 eigval : 899.80 901.33 906.12 906.77 912.76 917.10 eigval : 917.96 924.88 929.45 932.15 937.76 942.45 eigval : 945.76 951.38 956.34 961.16 967.55 968.87 eigval : 973.06 978.49 981.30 981.98 985.53 986.83 eigval : 991.64 997.36 999.79 1003.07 1006.80 1009.99 eigval : 1013.51 1015.53 1032.11 1035.96 1040.50 1048.86 eigval : 1053.37 1055.94 1061.11 1063.46 1067.97 1069.36 eigval : 1077.73 1082.81 1083.29 1085.70 1086.58 1088.46 eigval : 1091.32 1092.96 1096.34 1100.97 1101.91 1105.50 eigval : 1105.83 1107.48 1108.56 1110.17 1111.57 1115.95 eigval : 1118.42 1121.30 1123.29 1124.92 1131.64 1135.20 eigval : 1137.21 1141.60 1143.18 1143.63 1148.56 1152.28 eigval : 1155.24 1158.48 1164.33 1166.40 1166.99 1169.88 eigval : 1170.46 1175.33 1177.80 1181.01 1185.11 1200.25 eigval : 1200.50 1206.94 1208.67 1210.42 1213.56 1215.59 eigval : 1219.84 1222.98 1223.65 1224.63 1225.37 1228.47 eigval : 1229.79 1231.25 1234.85 1236.51 1240.80 1246.77 eigval : 1250.81 1253.24 1256.44 1256.70 1258.44 1265.73 eigval : 1268.80 1274.26 1280.36 1286.30 1287.79 1294.53 eigval : 1295.25 1297.62 1298.02 1298.25 1299.87 1302.39 eigval : 1303.18 1304.77 1308.29 1309.51 1310.85 1311.53 eigval : 1315.57 1316.75 1317.72 1319.27 1320.19 1321.32 eigval : 1323.15 1324.25 1324.66 1325.93 1327.46 1331.23 eigval : 1331.67 1333.15 1334.36 1337.33 1339.18 1340.43 eigval : 1341.60 1346.08 1347.87 1349.11 1349.66 1353.98 eigval : 1357.18 1357.88 1366.10 1372.23 1374.20 1377.39 eigval : 1392.28 1410.07 1410.79 1413.35 1441.23 1443.48 eigval : 1449.31 1451.72 1459.94 1460.51 1466.39 1472.62 eigval : 1477.06 1477.97 1479.55 1480.04 1480.91 1482.85 eigval : 1483.90 1484.91 1486.74 1487.41 1489.70 1491.09 eigval : 1491.98 1492.93 1493.37 1495.54 1495.89 1497.50 eigval : 1497.83 1499.25 1499.64 1500.08 1500.91 1501.23 eigval : 1501.34 1502.28 1503.44 1504.10 1506.34 1509.28 eigval : 1510.07 1512.35 1527.14 2085.29 2738.67 2740.10 eigval : 2751.57 2766.54 2780.04 2797.48 2825.33 2835.73 eigval : 2836.14 2848.80 2853.21 2859.79 2863.10 2874.61 eigval : 2886.46 2897.57 2913.19 2914.66 2917.95 2921.20 eigval : 2925.10 2929.35 2933.33 2940.03 2946.05 2946.49 eigval : 2951.29 2951.91 2954.39 2956.82 2960.02 2960.40 eigval : 2960.78 2961.05 2961.47 2962.35 2963.23 2964.41 eigval : 2965.30 2966.93 2967.65 2969.81 2970.32 2972.65 eigval : 2975.69 2980.47 2980.95 2981.57 2982.56 2982.86 eigval : 2983.41 2984.90 2985.47 2987.92 2990.50 2990.84 eigval : 2991.28 2992.09 2992.68 2992.92 2993.26 2993.65 eigval : 2994.30 2996.10 2998.76 3000.89 3001.53 3001.72 eigval : 3002.98 3003.95 3007.93 3012.02 3018.80 3022.26 eigval : 3022.31 3022.96 3024.03 3025.38 3028.85 3030.76 eigval : 3031.51 3036.36 3044.62 reduced masses (amu) 1: 12.24 2: 19.49 3: 11.48 4: 14.08 5: 20.43 6: 17.52 7: 10.17 8: 10.37 9: 11.04 10: 11.32 11: 11.43 12: 9.70 13: 11.42 14: 10.09 15: 11.06 16: 10.82 17: 10.03 18: 8.39 19: 13.65 20: 8.19 21: 12.08 22: 12.41 23: 8.11 24: 8.63 25: 9.45 26: 14.02 27: 12.91 28: 11.66 29: 15.88 30: 8.57 31: 11.70 32: 17.35 33: 24.01 34: 12.57 35: 13.21 36: 22.11 37: 9.51 38: 13.52 39: 9.37 40: 11.32 41: 19.85 42: 10.60 43: 13.23 44: 27.59 45: 12.69 46: 16.39 47: 5.57 48: 10.97 49: 4.95 50: 3.70 51: 12.12 52: 12.74 53: 9.23 54: 8.08 55: 10.44 56: 8.11 57: 8.58 58: 12.17 59: 9.40 60: 9.15 61: 9.32 62: 10.56 63: 15.11 64: 13.78 65: 14.27 66: 14.76 67: 13.77 68: 11.27 69: 10.26 70: 10.78 71: 10.83 72: 14.14 73: 10.86 74: 10.22 75: 11.26 76: 10.99 77: 11.02 78: 8.96 79: 10.75 80: 9.58 81: 10.15 82: 8.24 83: 8.90 84: 8.95 85: 8.58 86: 9.71 87: 9.46 88: 10.58 89: 9.65 90: 8.11 91: 8.37 92: 9.00 93: 10.52 94: 9.51 95: 8.78 96: 9.31 97: 9.53 98: 8.79 99: 8.86 100: 8.75 101: 8.86 102: 9.83 103: 8.89 104: 9.06 105: 8.68 106: 7.96 107: 7.77 108: 3.21 109: 2.16 110: 6.46 111: 2.15 112: 7.11 113: 6.60 114: 6.40 115: 6.59 116: 6.36 117: 6.79 118: 6.52 119: 7.17 120: 6.62 121: 6.83 122: 5.97 123: 6.01 124: 6.29 125: 6.31 126: 5.24 127: 3.37 128: 3.56 129: 7.30 130: 5.46 131: 6.37 132: 7.17 133: 6.71 134: 7.16 135: 7.02 136: 7.37 137: 7.18 138: 7.44 139: 6.87 140: 6.94 141: 5.99 142: 6.40 143: 7.90 144: 6.06 145: 6.88 146: 8.23 147: 7.12 148: 8.13 149: 8.19 150: 8.32 151: 8.16 152: 7.69 153: 7.13 154: 6.47 155: 6.33 156: 6.95 157: 7.29 158: 7.02 159: 6.84 160: 7.39 161: 6.38 162: 6.92 163: 6.22 164: 7.00 165: 7.24 166: 6.13 167: 6.88 168: 8.23 169: 8.57 170: 7.84 171: 8.35 172: 8.11 173: 7.22 174: 8.19 175: 6.23 176: 7.30 177: 6.65 178: 7.12 179: 7.37 180: 6.53 181: 5.35 182: 5.66 183: 7.57 184: 6.01 185: 7.21 186: 7.12 187: 6.47 188: 6.65 189: 7.56 190: 7.54 191: 8.24 192: 8.44 193: 8.17 194: 6.12 195: 7.30 196: 7.94 197: 7.75 198: 8.10 199: 8.61 200: 5.34 201: 7.11 202: 6.06 203: 6.55 204: 6.73 205: 6.78 206: 6.09 207: 6.46 208: 7.94 209: 7.78 210: 6.92 211: 4.94 212: 7.40 213: 6.83 214: 6.22 215: 5.08 216: 3.97 217: 4.53 218: 5.15 219: 4.56 220: 4.64 221: 5.14 222: 4.85 223: 4.78 224: 4.87 225: 4.50 226: 4.98 227: 4.24 228: 5.66 229: 3.50 230: 5.86 231: 4.51 232: 5.00 233: 3.10 234: 3.22 235: 3.28 236: 4.39 237: 4.20 238: 3.46 239: 3.71 240: 3.93 241: 4.30 242: 3.83 243: 4.19 244: 3.98 245: 4.12 246: 4.17 247: 4.80 248: 4.28 249: 4.10 250: 4.47 251: 4.57 252: 4.32 253: 4.24 254: 4.15 255: 4.14 256: 4.22 257: 4.10 258: 4.26 259: 4.30 260: 4.47 261: 4.09 262: 4.44 263: 4.70 264: 4.29 265: 4.13 266: 4.47 267: 4.56 268: 4.07 269: 4.16 270: 4.05 271: 3.78 272: 4.39 273: 4.49 274: 4.29 275: 4.56 276: 4.15 277: 4.00 278: 3.90 279: 5.04 280: 3.81 281: 4.16 282: 3.88 283: 2.58 284: 3.15 285: 3.12 286: 3.12 287: 1.98 288: 1.99 289: 1.95 290: 1.94 291: 1.88 292: 1.85 293: 1.87 294: 1.95 295: 1.89 296: 1.88 297: 1.88 298: 1.89 299: 1.87 300: 1.92 301: 1.91 302: 1.93 303: 1.96 304: 1.96 305: 1.95 306: 1.89 307: 1.95 308: 1.82 309: 1.88 310: 1.89 311: 1.87 312: 1.81 313: 1.60 314: 1.53 315: 1.89 316: 1.91 317: 1.80 318: 1.54 319: 1.80 320: 1.65 321: 1.69 322: 1.92 323: 1.84 324: 2.04 325: 2.03 326: 2.00 327: 1.79 328: 1.58 329: 1.73 330: 1.76 331: 1.76 332: 1.70 333: 1.71 334: 1.70 335: 1.73 336: 1.78 337: 1.78 338: 1.72 339: 1.75 340: 1.72 341: 1.71 342: 1.60 343: 1.74 344: 1.76 345: 1.61 346: 1.76 347: 1.65 348: 1.94 349: 1.89 350: 1.63 351: 1.46 352: 1.52 353: 1.91 354: 1.63 355: 1.68 356: 1.72 357: 1.69 358: 1.89 359: 1.73 360: 1.72 361: 1.82 362: 1.88 363: 1.68 364: 1.72 365: 1.87 366: 1.85 367: 1.85 368: 1.96 369: 1.98 370: 1.59 371: 1.87 372: 1.87 373: 1.70 374: 1.49 375: 1.48 376: 1.96 377: 1.95 378: 1.92 379: 1.78 380: 1.92 381: 1.62 382: 1.53 383: 1.74 384: 1.88 385: 1.70 386: 1.70 387: 1.69 388: 1.70 389: 1.52 390: 1.59 391: 1.66 392: 1.65 393: 1.66 394: 1.56 395: 1.58 396: 1.59 397: 1.75 398: 1.66 399: 1.54 400: 1.73 401: 1.65 402: 1.96 403: 1.95 404: 1.95 405: 1.94 406: 1.95 407: 1.81 408: 1.24 409: 1.25 410: 1.40 411: 1.66 IR intensities (km·mol⁻¹) 1: 0.01 2: 0.02 3: 0.01 4: 0.02 5: 0.00 6: 0.01 7: 0.10 8: 0.19 9: 0.01 10: 0.05 11: 0.06 12: 0.03 13: 0.05 14: 0.41 15: 0.18 16: 0.20 17: 0.63 18: 0.51 19: 0.46 20: 0.92 21: 0.12 22: 0.48 23: 0.02 24: 0.21 25: 0.34 26: 1.66 27: 0.90 28: 0.17 29: 0.99 30: 0.29 31: 0.32 32: 7.47 33: 5.30 34: 1.07 35: 2.97 36: 12.86 37: 3.98 38: 1.61 39: 2.25 40: 2.44 41: 0.85 42: 2.59 43: 8.33 44: 1.94 45: 0.36 46: 2.75 47: 1.34 48: 1.10 49: 2.50 50: 0.75 51: 1.90 52: 1.72 53: 3.02 54: 2.85 55: 8.63 56: 0.29 57: 1.85 58: 6.05 59: 1.68 60: 7.13 61: 10.19 62: 1.74 63: 10.46 64: 14.14 65: 6.32 66: 32.58 67: 28.23 68: 3.87 69: 3.36 70: 11.64 71: 4.49 72: 12.04 73: 0.75 74: 6.09 75: 14.78 76: 11.14 77: 8.34 78: 27.68 79: 5.27 80: 3.22 81: 4.69 82: 6.45 83: 10.07 84: 1.37 85: 2.11 86: 6.66 87: 1.90 88: 14.34 89: 1.56 90: 1.56 91: 3.43 92: 14.10 93: 21.05 94: 6.72 95: 9.45 96: 20.17 97: 4.36 98: 0.64 99: 1.46 100: 0.93 101: 3.71 102: 6.73 103: 1.57 104: 10.02 105: 13.30 106: 4.21 107: 25.10 108: 12.54 109: 8.29 110: 29.18 111: 4.80 112: 16.76 113: 25.05 114: 15.24 115: 27.42 116: 3.54 117: 47.18 118: 6.25 119: 1.14 120: 4.15 121: 15.91 122: 1.18 123: 1.70 124: 3.00 125: 5.84 126: 4.20 127: 0.52 128: 2.16 129: 0.53 130: 5.30 131: 7.17 132: 15.56 133: 7.54 134: 5.93 135: 8.30 136: 22.88 137: 22.35 138: 3.40 139: 14.77 140: 2.75 141: 7.09 142: 9.28 143: 4.34 144: 3.38 145: 18.85 146: 3.44 147: 1.59 148: 21.50 149: 2.80 150: 3.44 151: 23.42 152: 23.15 153: 3.89 154: 17.29 155: 10.26 156: 0.94 157: 37.82 158: 27.37 159: 24.63 160: 18.57 161: 32.20 162: 3.01 163: 7.88 164: 5.21 165: 9.47 166: 1.53 167: 13.90 168: 12.94 169: 13.12 170: 4.11 171: 3.34 172: 0.28 173: 16.80 174: 0.84 175: 8.50 176: 8.11 177: 15.70 178: 10.10 179: 9.41 180: 0.90 181: 5.10 182: 49.75 183: 21.81 184: 18.90 185: 16.52 186: 0.17 187: 4.26 188: 4.07 189: 44.20 190: 3.84 191: 35.05 192: 12.23 193: 38.14 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0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 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 12.183380689554317 ................................................... : SETUP : :.................................................: : # frequencies 405 : : # 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 12.18 -2.27151 ( 0.35%) -1.47479 ( 99.65%) -1.47759 2 16.23 -2.10180 ( 1.10%) -1.38991 ( 98.90%) -1.39772 3 20.33 -1.96816 ( 2.66%) -1.32306 ( 97.34%) -1.34024 4 26.09 -1.82071 ( 6.90%) -1.24926 ( 93.10%) -1.28868 5 30.96 -1.71942 ( 12.82%) -1.19854 ( 87.18%) -1.26529 6 35.27 -1.64232 ( 19.85%) -1.15991 ( 80.15%) -1.25566 7 40.43 -1.56169 ( 29.95%) -1.11948 ( 70.05%) -1.25190 8 42.40 -1.53353 ( 34.09%) -1.10536 ( 65.91%) -1.25134 9 44.13 -1.50999 ( 37.76%) -1.09354 ( 62.24%) -1.25081 10 50.55 -1.42986 ( 51.09%) -1.05330 ( 48.91%) -1.24570 11 54.98 -1.38031 ( 59.39%) -1.02840 ( 40.61%) -1.23739 12 58.23 -1.34657 ( 64.78%) -1.01142 ( 35.22%) -1.22852 13 63.01 -1.30012 ( 71.61%) -0.98803 ( 28.39%) -1.21151 14 65.72 -1.27536 ( 74.91%) -0.97555 ( 25.09%) -1.20013 15 68.16 -1.25393 ( 77.55%) -0.96474 ( 22.45%) -1.18900 16 68.84 -1.24813 ( 78.23%) -0.96182 ( 21.77%) -1.18579 17 71.59 -1.22511 ( 80.78%) -0.95020 ( 19.22%) -1.17228 18 73.93 -1.20630 ( 82.70%) -0.94070 ( 17.30%) -1.16034 19 79.63 -1.16279 ( 86.55%) -0.91869 ( 13.45%) -1.12995 20 83.92 -1.13207 ( 88.81%) -0.90313 ( 11.19%) -1.10646 21 97.65 -1.04372 ( 93.57%) -0.85825 ( 6.43%) -1.03179 22 101.86 -1.01922 ( 94.51%) -0.84576 ( 5.49%) -1.00970 23 105.25 -1.00022 ( 95.15%) -0.83606 ( 4.85%) -0.99227 24 108.98 -0.98002 ( 95.76%) -0.82573 ( 4.24%) -0.97347 25 110.37 -0.97269 ( 95.96%) -0.82198 ( 4.04%) -0.96660 26 114.65 -0.95071 ( 96.51%) -0.81072 ( 3.49%) -0.94582 27 124.00 -0.90551 ( 97.42%) -0.78749 ( 2.58%) -0.90247 28 134.10 -0.86057 ( 98.10%) -0.76428 ( 1.90%) -0.85875 29 140.98 -0.83201 ( 98.44%) -0.74947 ( 1.56%) -0.83072 30 149.34 -0.79921 ( 98.76%) -0.73239 ( 1.24%) -0.79838 31 163.38 -0.74845 ( 99.13%) -0.70578 ( 0.87%) -0.74808 32 173.84 -0.71364 ( 99.32%) -0.68740 ( 0.68%) -0.71347 33 178.80 -0.69795 ( 99.39%) -0.67907 ( 0.61%) -0.69783 34 183.06 -0.68484 ( 99.45%) -0.67209 ( 0.55%) -0.68477 35 194.55 -0.65117 ( 99.57%) -0.65405 ( 0.43%) -0.65118 36 198.89 -0.63905 ( 99.60%) -0.64753 ( 0.40%) -0.63908 37 206.48 -0.61854 ( 99.66%) -0.63643 ( 0.34%) -0.61860 38 207.62 -0.61553 ( 99.66%) -0.63479 ( 0.34%) -0.61559 39 214.80 -0.59705 ( 99.71%) -0.62472 ( 0.29%) -0.59713 40 226.05 -0.56949 ( 99.76%) -0.60960 ( 0.24%) -0.56959 41 228.08 -0.56471 ( 99.77%) -0.60696 ( 0.23%) -0.56481 42 228.69 -0.56328 ( 99.77%) -0.60616 ( 0.23%) -0.56337 43 232.23 -0.55505 ( 99.79%) -0.60161 ( 0.21%) -0.55515 44 239.13 -0.53945 ( 99.81%) -0.59293 ( 0.19%) -0.53955 45 240.34 -0.53677 ( 99.81%) -0.59143 ( 0.19%) -0.53687 46 248.87 -0.51836 ( 99.84%) -0.58111 ( 0.16%) -0.51846 47 257.09 -0.50131 ( 99.86%) -0.57148 ( 0.14%) -0.50141 48 263.34 -0.48882 ( 99.87%) -0.56436 ( 0.13%) -0.48892 49 267.53 -0.48065 ( 99.88%) -0.55969 ( 0.12%) -0.48075 50 271.03 -0.47394 ( 99.88%) -0.55584 ( 0.12%) -0.47404 51 280.92 -0.45560 ( 99.90%) -0.54522 ( 0.10%) -0.45569 52 287.03 -0.44466 ( 99.91%) -0.53884 ( 0.09%) -0.44475 53 291.02 -0.43770 ( 99.91%) -0.53476 ( 0.09%) -0.43778 54 295.31 -0.43033 ( 99.92%) -0.53042 ( 0.08%) -0.43042 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.215E+26 33363.062 205.691 210.059 ROT 0.882E+08 888.752 2.981 39.338 INT 0.190E+34 34251.814 208.672 249.397 TR 0.227E+29 1481.254 4.968 45.966 TOT 35733.0681 213.6403 295.3628 1235.7980 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.569443E-01 0.129059E+01 0.140336E+00 0.115025E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -160.832224498513 Eh :: ::.................................................:: :: total energy -161.982477203427 Eh :: :: zero point energy 1.233644839086 Eh :: :: G(RRHO) w/o ZPVE -0.083392134172 Eh :: :: G(RRHO) contrib. 1.150252704914 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 -161.982477203427 Eh | | TOTAL ENTHALPY -160.691888095671 Eh | | TOTAL FREE ENERGY -160.832224498513 Eh | | GRADIENT NORM 0.000438529392 Eh/α | | HOMO-LUMO GAP 2.109934688394 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:10.308 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 6.216 sec * cpu-time: 0 d, 0 h, 12 min, 37.292 sec * ratio c/w: 11.437 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.421 sec * cpu-time: 0 d, 0 h, 0 min, 5.045 sec * ratio c/w: 11.989 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.074 sec * cpu-time: 0 d, 0 h, 1 min, 21.775 sec * ratio c/w: 11.560 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 58.375 sec * cpu-time: 0 d, 0 h, 11 min, 7.637 sec * ratio c/w: 11.437 speedup