----------------------------------------------------------- | ===================== | | 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 12:32:53.190 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 272 : : # atomic orbitals 268 : : # shells 162 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -142.1241747 -0.142124E+03 0.509E+00 1.88 0.0 T 2 -140.3774306 0.174674E+01 0.568E+00 0.01 1.0 T 3 -143.8387474 -0.346132E+01 0.243E+00 1.74 1.0 T 4 -143.8873722 -0.486248E-01 0.155E+00 1.75 1.0 T 5 -143.8965839 -0.921177E-02 0.717E-01 1.88 1.0 T 6 -143.9004844 -0.390050E-02 0.545E-01 1.85 1.0 T 7 -143.9017881 -0.130364E-02 0.324E-01 1.81 1.0 T 8 -143.9042537 -0.246563E-02 0.940E-02 1.83 1.0 T 9 -143.9043994 -0.145704E-03 0.909E-02 1.82 1.0 T 10 -143.9044468 -0.474235E-04 0.320E-02 1.82 1.0 T 11 -143.9044576 -0.107297E-04 0.145E-02 1.82 1.0 T 12 -143.9044593 -0.171868E-05 0.157E-02 1.82 1.0 T 13 -143.9044606 -0.130155E-05 0.722E-03 1.82 1.3 T 14 -143.9044621 -0.153892E-05 0.602E-03 1.82 1.6 T 15 -143.9044625 -0.423484E-06 0.494E-03 1.82 1.9 T 16 -143.9044631 -0.539087E-06 0.211E-03 1.82 4.5 T 17 -143.9044632 -0.130840E-06 0.220E-03 1.82 4.3 T 18 -143.9044633 -0.600776E-07 0.687E-04 1.82 13.7 T 19 -143.9044633 -0.945627E-08 0.550E-04 1.82 17.1 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0524664 -28.6391 ... ... ... ... 127 2.0000 -0.3740962 -10.1797 128 2.0000 -0.3360937 -9.1456 129 2.0000 -0.3284456 -8.9375 130 2.0000 -0.3244260 -8.8281 131 2.0000 -0.3113559 -8.4724 132 1.0000 -0.2556372 -6.9562 133 1.0000 -0.2450793 -6.6689 (HOMO) 134 -0.1783397 -4.8529 (LUMO) 135 -0.1668037 -4.5390 136 -0.1648058 -4.4846 137 -0.1632387 -4.4420 138 -0.1559246 -4.2429 ... ... ... 268 2.1961782 59.7611 ------------------------------------------------------------- HL-Gap 0.0667396 Eh 1.8161 eV Fermi-level -0.2476030 Eh -6.7376 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.0232 -0.0885 0.0892 total (au/Debye): 0.128 0.325 dE (eV) : 0.287 oscillator strength : 0.16258E-03 SCC (total) 0 d, 0 h, 0 min, 0.411 sec SCC setup ... 0 min, 0.004 sec ( 1.026%) Dispersion ... 0 min, 0.004 sec ( 1.020%) classical contributions ... 0 min, 0.000 sec ( 0.094%) integral evaluation ... 0 min, 0.016 sec ( 3.960%) iterations ... 0 min, 0.258 sec ( 62.802%) molecular gradient ... 0 min, 0.064 sec ( 15.572%) printout ... 0 min, 0.064 sec ( 15.512%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.306086343408 Eh :: :: total w/o Gsasa/hb -142.267782461403 Eh :: :: gradient norm 0.079814864796 Eh/a0 :: :: HOMO-LUMO gap 1.816076673945 eV :: ::.................................................:: :: SCC energy -143.904463276804 Eh :: :: -> isotropic ES 0.114321708936 Eh :: :: -> anisotropic ES 0.031394474464 Eh :: :: -> anisotropic XC 0.075796156911 Eh :: :: -> dispersion -0.151122674417 Eh :: :: -> Gsolv -0.048493986779 Eh :: :: -> Gelec -0.010190104774 Eh :: :: -> Gsasa -0.042827761877 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.588508621584 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 339 : : ANC micro-cycles 20 : : degrees of freedom 333 : :.................................................: : 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 1.6412331027634716E-002 Lowest eigenvalues of input Hessian 0.010000 0.015112 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.016451 0.016487 0.016523 0.016657 0.016665 0.016883 0.016916 0.017072 0.017229 0.017314 Highest eigenvalues 1.302257 1.342632 1.353709 1.363685 1.438147 1.440385 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.9044633 -0.143904E+03 0.172E-04 1.82 0.0 T 2 -143.9044633 -0.740954E-10 0.273E-04 1.82 34.5 T 3 -143.9044633 -0.519918E-09 0.102E-04 1.82 92.5 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.063 sec * total energy : -142.3060864 Eh change -0.6751634E-08 Eh gradient norm : 0.0798156 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3333407 α lambda -0.1385184E-01 maximum displ.: 0.0675405 α in ANC's #49, #136, #211, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.9710999 -0.143971E+03 0.192E-01 1.78 0.0 T 2 -143.9709317 0.168257E-03 0.301E-01 1.78 1.0 T 3 -143.9712726 -0.340915E-03 0.772E-02 1.78 1.0 T 4 -143.9712777 -0.509094E-05 0.342E-02 1.78 1.0 T 5 -143.9712840 -0.629222E-05 0.203E-02 1.78 1.0 T 6 -143.9712865 -0.249442E-05 0.641E-03 1.78 1.5 T 7 -143.9712867 -0.225003E-06 0.753E-03 1.78 1.2 T 8 -143.9712871 -0.394661E-06 0.320E-03 1.78 2.9 T 9 -143.9712873 -0.247567E-06 0.243E-03 1.78 3.9 T 10 -143.9712875 -0.109964E-06 0.247E-03 1.78 3.8 T 11 -143.9712877 -0.201698E-06 0.861E-04 1.78 10.9 T 12 -143.9712877 -0.260867E-07 0.590E-04 1.78 15.9 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.064 sec * total energy : -142.3154589 Eh change -0.9372554E-02 Eh gradient norm : 0.0339684 Eh/α predicted -0.7696285E-02 ( -17.88%) displ. norm : 0.3063428 α lambda -0.4480410E-02 maximum displ.: 0.0893443 α in ANC's #42, #49, #39, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.0093964 -0.144009E+03 0.893E-02 1.73 0.0 T 2 -144.0094191 -0.227166E-04 0.125E-01 1.73 1.0 T 3 -144.0094809 -0.617856E-04 0.424E-02 1.73 1.0 T 4 -144.0094803 0.653788E-06 0.181E-02 1.73 1.0 T 5 -144.0094840 -0.374842E-05 0.183E-02 1.73 1.0 T 6 -144.0094866 -0.255503E-05 0.547E-03 1.73 1.7 T 7 -144.0094870 -0.458690E-06 0.388E-03 1.73 2.4 T 8 -144.0094874 -0.361906E-06 0.340E-03 1.73 2.8 T 9 -144.0094876 -0.164883E-06 0.276E-03 1.73 3.4 T 10 -144.0094879 -0.299716E-06 0.144E-03 1.73 6.5 T 11 -144.0094879 -0.603237E-07 0.129E-03 1.73 7.3 T 12 -144.0094879 -0.207315E-07 0.630E-04 1.73 14.9 T 13 -144.0094879 -0.596739E-08 0.147E-04 1.73 63.9 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.064 sec * total energy : -142.3181314 Eh change -0.2672544E-02 Eh gradient norm : 0.0094354 Eh/α predicted -0.2452956E-02 ( -8.22%) displ. norm : 0.2011211 α lambda -0.8192545E-03 maximum displ.: 0.0584903 α in ANC's #42, #39, #36, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.0116812 -0.144012E+03 0.456E-02 1.69 0.0 T 2 -144.0116714 0.983525E-05 0.746E-02 1.69 1.0 T 3 -144.0116946 -0.232721E-04 0.173E-02 1.69 1.0 T 4 -144.0116926 0.203961E-05 0.134E-02 1.69 1.0 T 5 -144.0116954 -0.279296E-05 0.621E-03 1.69 1.5 T 6 -144.0116956 -0.239075E-06 0.243E-03 1.69 3.9 T 7 -144.0116958 -0.110594E-06 0.169E-03 1.69 5.6 T 8 -144.0116958 -0.773555E-07 0.161E-03 1.69 5.9 T 9 -144.0116959 -0.294539E-07 0.110E-03 1.69 8.6 T 10 -144.0116959 -0.480304E-07 0.714E-04 1.69 13.2 T 11 -144.0116959 -0.130890E-07 0.682E-04 1.69 13.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.063 sec * total energy : -142.3187224 Eh change -0.5909813E-03 Eh gradient norm : 0.0089398 Eh/α predicted -0.4262077E-03 ( -27.88%) displ. norm : 0.2695702 α lambda -0.6967460E-03 maximum displ.: 0.0797931 α in ANC's #9, #42, #39, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.0093358 -0.144009E+03 0.532E-02 1.66 0.0 T 2 -144.0093246 0.111853E-04 0.729E-02 1.66 1.0 T 3 -144.0093531 -0.284532E-04 0.247E-02 1.66 1.0 T 4 -144.0093516 0.147910E-05 0.107E-02 1.66 1.0 T 5 -144.0093545 -0.292192E-05 0.825E-03 1.66 1.1 T 6 -144.0093552 -0.673811E-06 0.260E-03 1.66 3.6 T 7 -144.0093553 -0.125285E-06 0.177E-03 1.66 5.3 T 8 -144.0093554 -0.103473E-06 0.143E-03 1.66 6.6 T 9 -144.0093554 -0.400359E-07 0.118E-03 1.66 8.0 T 10 -144.0093555 -0.416024E-07 0.751E-04 1.66 12.5 T 11 -144.0093555 -0.159675E-07 0.694E-04 1.66 13.6 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.063 sec * total energy : -142.3191688 Eh change -0.4463299E-03 Eh gradient norm : 0.0066991 Eh/α predicted -0.3737125E-03 ( -16.27%) displ. norm : 0.2435466 α lambda -0.3931987E-03 maximum displ.: 0.0908727 α in ANC's #9, #25, #1, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.0048769 -0.144005E+03 0.416E-02 1.63 0.0 T 2 -144.0048711 0.577027E-05 0.564E-02 1.63 1.0 T 3 -144.0048825 -0.114099E-04 0.185E-02 1.63 1.0 T 4 -144.0048813 0.123890E-05 0.113E-02 1.63 1.0 T 5 -144.0048831 -0.176736E-05 0.387E-03 1.63 2.4 T 6 -144.0048832 -0.899906E-07 0.143E-03 1.63 6.6 T 7 -144.0048832 -0.346492E-07 0.950E-04 1.63 9.9 T 8 -144.0048832 -0.221043E-07 0.907E-04 1.63 10.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.064 sec * total energy : -142.3194158 Eh change -0.2470312E-03 Eh gradient norm : 0.0086363 Eh/α predicted -0.2082628E-03 ( -15.69%) displ. norm : 0.2463268 α lambda -0.3571823E-03 maximum displ.: 0.1096166 α in ANC's #9, #21, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.0037037 -0.144004E+03 0.328E-02 1.62 0.0 T 2 -144.0036964 0.726698E-05 0.475E-02 1.63 1.0 T 3 -144.0037078 -0.114250E-04 0.146E-02 1.62 1.0 T 4 -144.0037080 -0.154630E-06 0.478E-03 1.62 2.0 T 5 -144.0037082 -0.245143E-06 0.432E-03 1.62 2.2 T 6 -144.0037083 -0.114107E-06 0.782E-04 1.62 12.0 T 7 -144.0037083 -0.680234E-08 0.484E-04 1.62 19.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3196814 Eh change -0.2656019E-03 Eh gradient norm : 0.0067610 Eh/α predicted -0.1894289E-03 ( -28.68%) displ. norm : 0.3474626 α lambda -0.4416313E-03 maximum displ.: 0.1712316 α in ANC's #9, #25, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.0038750 -0.144004E+03 0.432E-02 1.61 0.0 T 2 -144.0038682 0.680806E-05 0.509E-02 1.62 1.0 T 3 -144.0038797 -0.115211E-04 0.245E-02 1.62 1.0 T 4 -144.0038807 -0.972148E-06 0.847E-03 1.62 1.1 T 5 -144.0038815 -0.825212E-06 0.520E-03 1.62 1.8 T 6 -144.0038817 -0.181936E-06 0.141E-03 1.62 6.7 T 7 -144.0038817 -0.163400E-07 0.103E-03 1.62 9.1 T 8 -144.0038817 -0.221582E-07 0.615E-04 1.62 15.3 T 9 -144.0038817 -0.324363E-08 0.498E-04 1.62 18.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.064 sec * total energy : -142.3200148 Eh change -0.3334395E-03 Eh gradient norm : 0.0088438 Eh/α predicted -0.2474761E-03 ( -25.78%) displ. norm : 0.3957005 α lambda -0.4963896E-03 maximum displ.: 0.2161097 α in ANC's #9, #5, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.0072232 -0.144007E+03 0.459E-02 1.62 0.0 T 2 -144.0072181 0.509604E-05 0.486E-02 1.62 1.0 T 3 -144.0072272 -0.905243E-05 0.284E-02 1.62 1.0 T 4 -144.0072280 -0.835667E-06 0.123E-02 1.62 1.0 T 5 -144.0072300 -0.196655E-05 0.485E-03 1.62 1.9 T 6 -144.0072301 -0.798818E-07 0.204E-03 1.62 4.6 T 7 -144.0072302 -0.751984E-07 0.147E-03 1.62 6.4 T 8 -144.0072302 -0.591094E-07 0.111E-03 1.62 8.5 T 9 -144.0072302 -0.153390E-07 0.940E-04 1.62 10.0 T 10 -144.0072303 -0.344957E-07 0.588E-04 1.62 16.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.064 sec * total energy : -142.3203676 Eh change -0.3528090E-03 Eh gradient norm : 0.0071240 Eh/α predicted -0.2870741E-03 ( -18.63%) displ. norm : 0.4727247 α lambda -0.4710016E-03 maximum displ.: 0.2681955 α in ANC's #9, #5, #25, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.0068907 -0.144007E+03 0.601E-02 1.60 0.0 T 2 -144.0068780 0.126323E-04 0.743E-02 1.61 1.0 T 3 -144.0069052 -0.271847E-04 0.312E-02 1.61 1.0 T 4 -144.0069058 -0.583034E-06 0.144E-02 1.61 1.0 T 5 -144.0069075 -0.175156E-05 0.997E-03 1.61 1.0 T 6 -144.0069081 -0.526103E-06 0.188E-03 1.61 5.0 T 7 -144.0069082 -0.745734E-07 0.160E-03 1.61 5.9 T 8 -144.0069082 -0.356632E-07 0.997E-04 1.61 9.4 T 9 -144.0069082 -0.124270E-07 0.802E-04 1.61 11.7 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.064 sec * total energy : -142.3206366 Eh change -0.2689126E-03 Eh gradient norm : 0.0143553 Eh/α predicted -0.2881294E-03 ( 7.15%) displ. norm : 0.3035707 α lambda -0.5490088E-03 maximum displ.: 0.1880755 α in ANC's #9, #5, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.0118681 -0.144012E+03 0.420E-02 1.61 0.0 T 2 -144.0118580 0.101291E-04 0.625E-02 1.61 1.0 T 3 -144.0118746 -0.166619E-04 0.180E-02 1.61 1.0 T 4 -144.0118727 0.190741E-05 0.163E-02 1.61 1.0 T 5 -144.0118752 -0.246502E-05 0.245E-03 1.61 3.8 T 6 -144.0118754 -0.260114E-06 0.137E-03 1.61 6.9 T 7 -144.0118755 -0.485527E-07 0.110E-03 1.61 8.5 T 8 -144.0118755 -0.246719E-07 0.821E-04 1.61 11.5 T 9 -144.0118755 -0.864134E-08 0.690E-04 1.61 13.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.064 sec * total energy : -142.3209964 Eh change -0.3598633E-03 Eh gradient norm : 0.0083862 Eh/α predicted -0.2998029E-03 ( -16.69%) displ. norm : 0.4751264 α lambda -0.5196779E-03 maximum displ.: 0.2983304 α in ANC's #9, #5, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.0091355 -0.144009E+03 0.650E-02 1.59 0.0 T 2 -144.0091118 0.236597E-04 0.905E-02 1.58 1.0 T 3 -144.0091500 -0.381071E-04 0.289E-02 1.59 1.0 T 4 -144.0091481 0.183072E-05 0.216E-02 1.59 1.0 T 5 -144.0091518 -0.365452E-05 0.448E-03 1.59 2.1 T 6 -144.0091523 -0.497253E-06 0.173E-03 1.59 5.4 T 7 -144.0091523 -0.162311E-07 0.187E-03 1.59 5.0 T 8 -144.0091523 -0.247968E-07 0.606E-04 1.59 15.5 T 9 -144.0091523 -0.627918E-08 0.383E-04 1.59 24.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.063 sec * total energy : -142.3213009 Eh change -0.3044380E-03 Eh gradient norm : 0.0106550 Eh/α predicted -0.3184970E-03 ( 4.62%) displ. norm : 0.3788229 α lambda -0.5069279E-03 maximum displ.: 0.2480153 α in ANC's #9, #5, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.0077965 -0.144008E+03 0.436E-02 1.57 0.0 T 2 -144.0077887 0.781266E-05 0.587E-02 1.57 1.0 T 3 -144.0078050 -0.162701E-04 0.202E-02 1.57 1.0 T 4 -144.0078038 0.115745E-05 0.144E-02 1.57 1.0 T 5 -144.0078059 -0.214169E-05 0.582E-03 1.57 1.6 T 6 -144.0078063 -0.355171E-06 0.144E-03 1.57 6.5 T 7 -144.0078063 -0.869619E-09 0.168E-03 1.57 5.6 T 8 -144.0078063 -0.258506E-07 0.780E-04 1.57 12.1 T 9 -144.0078063 -0.106904E-07 0.481E-04 1.57 19.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.064 sec * total energy : -142.3216646 Eh change -0.3637356E-03 Eh gradient norm : 0.0088357 Eh/α predicted -0.2898389E-03 ( -20.32%) displ. norm : 0.3840179 α lambda -0.4359725E-03 maximum displ.: 0.2523543 α in ANC's #9, #6, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.0078509 -0.144008E+03 0.405E-02 1.57 0.0 T 2 -144.0078480 0.291623E-05 0.502E-02 1.56 1.0 T 3 -144.0078581 -0.100983E-04 0.200E-02 1.56 1.0 T 4 -144.0078581 -0.193909E-07 0.999E-03 1.56 1.0 T 5 -144.0078592 -0.104602E-05 0.689E-03 1.56 1.4 T 6 -144.0078594 -0.233966E-06 0.162E-03 1.56 5.8 T 7 -144.0078595 -0.238349E-07 0.159E-03 1.56 5.9 T 8 -144.0078595 -0.394238E-07 0.117E-03 1.56 8.0 T 9 -144.0078595 -0.268525E-07 0.712E-04 1.56 13.2 T 10 -144.0078595 -0.180377E-07 0.559E-04 1.56 16.8 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.064 sec * total energy : -142.3219733 Eh change -0.3087351E-03 Eh gradient norm : 0.0058857 Eh/α predicted -0.2501354E-03 ( -18.98%) displ. norm : 0.6332922 α lambda -0.4570728E-03 maximum displ.: 0.4217273 α in ANC's #9, #5, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.0038144 -0.144004E+03 0.696E-02 1.55 0.0 T 2 -144.0037749 0.395464E-04 0.103E-01 1.55 1.0 T 3 -144.0038314 -0.565496E-04 0.295E-02 1.55 1.0 T 4 -144.0038305 0.884006E-06 0.202E-02 1.55 1.0 T 5 -144.0038330 -0.244986E-05 0.647E-03 1.55 1.5 T 6 -144.0038333 -0.331357E-06 0.153E-03 1.55 6.2 T 7 -144.0038333 -0.703500E-08 0.150E-03 1.55 6.3 T 8 -144.0038333 -0.154209E-07 0.606E-04 1.55 15.5 T 9 -144.0038333 -0.278698E-08 0.321E-04 1.55 29.3 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.064 sec * total energy : -142.3221809 Eh change -0.2075454E-03 Eh gradient norm : 0.0151294 Eh/α predicted -0.3201949E-03 ( 54.28%) displ. norm : 0.2166925 α lambda -0.4357634E-03 maximum displ.: 0.0978838 α in ANC's #9, #13, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.0092696 -0.144009E+03 0.234E-02 1.56 0.0 T 2 -144.0092718 -0.215958E-05 0.191E-02 1.56 1.0 T 3 -144.0092718 -0.147170E-07 0.183E-02 1.56 1.0 T 4 -144.0092731 -0.127793E-05 0.485E-03 1.56 1.9 T 5 -144.0092732 -0.174686E-06 0.393E-03 1.56 2.4 T 6 -144.0092733 -0.651321E-07 0.995E-04 1.56 9.5 T 7 -144.0092733 -0.102787E-07 0.610E-04 1.56 15.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3224566 Eh change -0.2756892E-03 Eh gradient norm : 0.0070804 Eh/α predicted -0.2281157E-03 ( -17.26%) displ. norm : 0.3605290 α lambda -0.2568216E-03 maximum displ.: 0.2301712 α in ANC's #9, #6, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.0100674 -0.144010E+03 0.375E-02 1.56 0.0 T 2 -144.0100585 0.894835E-05 0.520E-02 1.56 1.0 T 3 -144.0100715 -0.130508E-04 0.166E-02 1.56 1.0 T 4 -144.0100715 0.747263E-07 0.112E-02 1.56 1.0 T 5 -144.0100721 -0.669125E-06 0.271E-03 1.56 3.5 T 6 -144.0100722 -0.572627E-07 0.910E-04 1.56 10.3 T 7 -144.0100722 -0.619434E-08 0.685E-04 1.56 13.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3226670 Eh change -0.2104724E-03 Eh gradient norm : 0.0051315 Eh/α predicted -0.1451021E-03 ( -31.06%) displ. norm : 0.4862363 α lambda -0.3652994E-03 maximum displ.: 0.2880498 α in ANC's #9, #6, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.0116638 -0.144012E+03 0.563E-02 1.56 0.0 T 2 -144.0116446 0.192627E-04 0.831E-02 1.56 1.0 T 3 -144.0116751 -0.305090E-04 0.224E-02 1.56 1.0 T 4 -144.0116747 0.415727E-06 0.129E-02 1.56 1.0 T 5 -144.0116759 -0.119924E-05 0.633E-03 1.56 1.5 T 6 -144.0116761 -0.276954E-06 0.140E-03 1.56 6.7 T 7 -144.0116762 -0.123976E-07 0.135E-03 1.56 7.0 T 8 -144.0116762 -0.167482E-07 0.811E-04 1.56 11.6 T 9 -144.0116762 -0.748287E-08 0.515E-04 1.56 18.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.064 sec * total energy : -142.3229337 Eh change -0.2666821E-03 Eh gradient norm : 0.0040751 Eh/α predicted -0.2258336E-03 ( -15.32%) displ. norm : 0.3930991 α lambda -0.2126664E-03 maximum displ.: 0.2134313 α in ANC's #9, #13, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.0109725 -0.144011E+03 0.456E-02 1.56 0.0 T 2 -144.0109624 0.101039E-04 0.640E-02 1.56 1.0 T 3 -144.0109797 -0.172932E-04 0.189E-02 1.56 1.0 T 4 -144.0109790 0.665775E-06 0.115E-02 1.56 1.0 T 5 -144.0109804 -0.131799E-05 0.593E-03 1.56 1.6 T 6 -144.0109806 -0.233871E-06 0.111E-03 1.56 8.5 T 7 -144.0109806 -0.653941E-08 0.113E-03 1.56 8.3 T 8 -144.0109806 -0.102553E-07 0.625E-04 1.56 15.0 T 9 -144.0109806 -0.571677E-08 0.404E-04 1.56 23.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.064 sec * total energy : -142.3230886 Eh change -0.1548490E-03 Eh gradient norm : 0.0058156 Eh/α predicted -0.1227702E-03 ( -20.72%) displ. norm : 0.3068583 α lambda -0.1789142E-03 maximum displ.: 0.1666806 α in ANC's #13, #6, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.0116207 -0.144012E+03 0.343E-02 1.56 0.0 T 2 -144.0116185 0.216232E-05 0.412E-02 1.56 1.0 T 3 -144.0116246 -0.609888E-05 0.163E-02 1.56 1.0 T 4 -144.0116242 0.434175E-06 0.742E-03 1.56 1.3 T 5 -144.0116252 -0.102951E-05 0.498E-03 1.56 1.9 T 6 -144.0116253 -0.115047E-06 0.692E-04 1.56 13.6 T 7 -144.0116253 -0.126275E-08 0.723E-04 1.56 13.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3232178 Eh change -0.1292645E-03 Eh gradient norm : 0.0051024 Eh/α predicted -0.9788231E-04 ( -24.28%) displ. norm : 0.3938837 α lambda -0.1912358E-03 maximum displ.: 0.1793221 α in ANC's #13, #9, #6, ... * RMSD in coord.: 0.5296470 α energy gain -0.1713148E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1342432079267281E-002 Lowest eigenvalues of input Hessian 0.010000 0.011234 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011399 0.011416 0.011606 0.011633 0.011754 0.011884 0.011967 0.012110 0.012234 0.012374 Highest eigenvalues 1.296269 1.414225 1.416351 1.441019 1.497052 1.502035 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.0089040 -0.144009E+03 0.445E-02 1.56 0.0 T 2 -144.0088992 0.479941E-05 0.532E-02 1.55 1.0 T 3 -144.0089103 -0.110975E-04 0.219E-02 1.55 1.0 T 4 -144.0089090 0.130276E-05 0.156E-02 1.55 1.0 T 5 -144.0089115 -0.248560E-05 0.630E-03 1.55 1.5 T 6 -144.0089118 -0.345305E-06 0.807E-04 1.55 11.7 T 7 -144.0089118 -0.133022E-08 0.863E-04 1.55 10.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3233332 Eh change -0.1153861E-03 Eh gradient norm : 0.0065737 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0893655 α lambda -0.1672331E-03 maximum displ.: 0.0445423 α in ANC's #24, #13, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.0111769 -0.144011E+03 0.168E-02 1.55 0.0 T 2 -144.0111756 0.136879E-05 0.228E-02 1.55 1.0 T 3 -144.0111776 -0.208455E-05 0.791E-03 1.55 1.2 T 4 -144.0111777 -0.565387E-08 0.470E-03 1.55 2.0 T 5 -144.0111778 -0.134503E-06 0.106E-03 1.55 8.8 T 6 -144.0111778 -0.108452E-07 0.488E-04 1.55 19.3 T 7 -144.0111778 -0.178042E-08 0.515E-04 1.55 18.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3234665 Eh change -0.1332632E-03 Eh gradient norm : 0.0024776 Eh/α predicted -0.8430301E-04 ( -36.74%) displ. norm : 0.2198716 α lambda -0.2466325E-03 maximum displ.: 0.1093927 α in ANC's #24, #13, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.0127586 -0.144013E+03 0.362E-02 1.53 0.0 T 2 -144.0127518 0.680680E-05 0.463E-02 1.53 1.0 T 3 -144.0127614 -0.952355E-05 0.179E-02 1.53 1.0 T 4 -144.0127614 -0.479149E-07 0.115E-02 1.53 1.0 T 5 -144.0127621 -0.737985E-06 0.173E-03 1.53 5.4 T 6 -144.0127622 -0.346790E-07 0.930E-04 1.53 10.1 T 7 -144.0127622 -0.242554E-08 0.873E-04 1.53 10.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3236486 Eh change -0.1820893E-03 Eh gradient norm : 0.0016653 Eh/α predicted -0.1292833E-03 ( -29.00%) displ. norm : 0.4255785 α lambda -0.1901496E-03 maximum displ.: 0.1894157 α in ANC's #24, #13, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.0102091 -0.144010E+03 0.688E-02 1.52 0.0 T 2 -144.0101839 0.252181E-04 0.873E-02 1.51 1.0 T 3 -144.0102162 -0.323539E-04 0.355E-02 1.51 1.0 T 4 -144.0102161 0.148701E-06 0.234E-02 1.51 1.0 T 5 -144.0102193 -0.321560E-05 0.299E-03 1.51 3.1 T 6 -144.0102194 -0.779264E-07 0.171E-03 1.51 5.5 T 7 -144.0102194 -0.310351E-07 0.134E-03 1.51 7.0 T 8 -144.0102194 -0.115356E-07 0.810E-04 1.51 11.6 T 9 -144.0102194 -0.122772E-07 0.507E-04 1.51 18.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.064 sec * total energy : -142.3237529 Eh change -0.1043833E-03 Eh gradient norm : 0.0086513 Eh/α predicted -0.1027635E-03 ( -1.55%) displ. norm : 0.0977972 α lambda -0.1787423E-03 maximum displ.: 0.0471375 α in ANC's #2, #7, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.0110380 -0.144011E+03 0.199E-02 1.52 0.0 T 2 -144.0110356 0.241289E-05 0.288E-02 1.52 1.0 T 3 -144.0110398 -0.421097E-05 0.847E-03 1.52 1.1 T 4 -144.0110398 0.534283E-08 0.369E-03 1.52 2.5 T 5 -144.0110399 -0.123476E-06 0.270E-03 1.52 3.5 T 6 -144.0110400 -0.513602E-07 0.426E-04 1.52 22.1 T 7 -144.0110400 -0.600750E-09 0.413E-04 1.52 22.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3238669 Eh change -0.1139221E-03 Eh gradient norm : 0.0034395 Eh/α predicted -0.9024624E-04 ( -20.78%) displ. norm : 0.1810757 α lambda -0.1342584E-03 maximum displ.: 0.0944312 α in ANC's #13, #7, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.0115735 -0.144012E+03 0.327E-02 1.53 0.0 T 2 -144.0115672 0.632348E-05 0.466E-02 1.53 1.0 T 3 -144.0115759 -0.869962E-05 0.144E-02 1.53 1.0 T 4 -144.0115754 0.436322E-06 0.103E-02 1.53 1.0 T 5 -144.0115762 -0.789655E-06 0.142E-03 1.53 6.6 T 6 -144.0115762 -0.212933E-07 0.632E-04 1.53 14.9 T 7 -144.0115762 -0.854871E-08 0.531E-04 1.53 17.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3239502 Eh change -0.8335515E-04 Eh gradient norm : 0.0040196 Eh/α predicted -0.6933047E-04 ( -16.83%) displ. norm : 0.3389170 α lambda -0.1588079E-03 maximum displ.: 0.1748998 α in ANC's #13, #7, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.0107108 -0.144011E+03 0.575E-02 1.53 0.0 T 2 -144.0106955 0.153143E-04 0.767E-02 1.53 1.0 T 3 -144.0107160 -0.204765E-04 0.277E-02 1.53 1.0 T 4 -144.0107148 0.120685E-05 0.212E-02 1.53 1.0 T 5 -144.0107172 -0.248319E-05 0.278E-03 1.53 3.4 T 6 -144.0107173 -0.988624E-07 0.976E-04 1.53 9.6 T 7 -144.0107174 -0.192499E-07 0.686E-04 1.53 13.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3240661 Eh change -0.1158974E-03 Eh gradient norm : 0.0041319 Eh/α predicted -0.8852897E-04 ( -23.61%) displ. norm : 0.3852626 α lambda -0.1415271E-03 maximum displ.: 0.2003719 α in ANC's #13, #7, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.0093623 -0.144009E+03 0.661E-02 1.54 0.0 T 2 -144.0093448 0.174492E-04 0.865E-02 1.54 1.0 T 3 -144.0093683 -0.234623E-04 0.313E-02 1.54 1.0 T 4 -144.0093672 0.110569E-05 0.221E-02 1.54 1.0 T 5 -144.0093698 -0.257954E-05 0.271E-03 1.54 3.5 T 6 -144.0093699 -0.880572E-07 0.127E-03 1.54 7.4 T 7 -144.0093699 -0.145062E-07 0.965E-04 1.54 9.7 T 8 -144.0093699 -0.694502E-08 0.530E-04 1.54 17.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.064 sec * total energy : -142.3241408 Eh change -0.7470784E-04 Eh gradient norm : 0.0044667 Eh/α predicted -0.8126970E-04 ( 8.78%) displ. norm : 0.1085596 α lambda -0.8104822E-04 maximum displ.: 0.0407715 α in ANC's #2, #13, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.0116489 -0.144012E+03 0.147E-02 1.54 0.0 T 2 -144.0116488 0.125619E-06 0.119E-02 1.54 1.0 T 3 -144.0116486 0.171768E-06 0.121E-02 1.54 1.0 T 4 -144.0116493 -0.638248E-06 0.180E-03 1.54 5.2 T 5 -144.0116493 -0.234234E-07 0.133E-03 1.54 7.1 T 6 -144.0116493 -0.829877E-08 0.439E-04 1.54 21.4 T 7 -144.0116493 -0.280798E-08 0.412E-04 1.54 22.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3241995 Eh change -0.5871300E-04 Eh gradient norm : 0.0025127 Eh/α predicted -0.4100685E-04 ( -30.16%) displ. norm : 0.2612018 α lambda -0.1004010E-03 maximum displ.: 0.1133967 α in ANC's #13, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.0128285 -0.144013E+03 0.373E-02 1.54 0.0 T 2 -144.0128280 0.494781E-06 0.278E-02 1.54 1.0 T 3 -144.0128263 0.172195E-05 0.298E-02 1.54 1.0 T 4 -144.0128293 -0.301444E-05 0.572E-03 1.54 1.6 T 5 -144.0128295 -0.219768E-06 0.158E-03 1.54 6.0 T 6 -144.0128295 -0.163588E-07 0.631E-04 1.54 14.9 T 7 -144.0128295 -0.253797E-08 0.710E-04 1.54 13.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3242706 Eh change -0.7103766E-04 Eh gradient norm : 0.0029080 Eh/α predicted -0.5362573E-04 ( -24.51%) displ. norm : 0.2619010 α lambda -0.8280001E-04 maximum displ.: 0.1079636 α in ANC's #13, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.0128392 -0.144013E+03 0.374E-02 1.54 0.0 T 2 -144.0128387 0.524015E-06 0.268E-02 1.54 1.0 T 3 -144.0128354 0.335909E-05 0.331E-02 1.54 1.0 T 4 -144.0128399 -0.453331E-05 0.626E-03 1.54 1.5 T 5 -144.0128402 -0.303623E-06 0.181E-03 1.54 5.2 T 6 -144.0128402 -0.316918E-07 0.695E-04 1.54 13.5 T 7 -144.0128402 -0.337030E-08 0.674E-04 1.54 14.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3243283 Eh change -0.5768155E-04 Eh gradient norm : 0.0022664 Eh/α predicted -0.4424061E-04 ( -23.30%) displ. norm : 0.2692722 α lambda -0.6824324E-04 maximum displ.: 0.1121803 α in ANC's #3, #4, #13, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.0117484 -0.144012E+03 0.402E-02 1.53 0.0 T 2 -144.0117461 0.234320E-05 0.360E-02 1.53 1.0 T 3 -144.0117473 -0.122174E-05 0.285E-02 1.53 1.0 T 4 -144.0117496 -0.228045E-05 0.978E-03 1.53 1.0 T 5 -144.0117503 -0.734015E-06 0.225E-03 1.53 4.2 T 6 -144.0117504 -0.733387E-07 0.772E-04 1.53 12.2 T 7 -144.0117504 -0.341655E-08 0.896E-04 1.53 10.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3243711 Eh change -0.4286356E-04 Eh gradient norm : 0.0031876 Eh/α predicted -0.3659646E-04 ( -14.62%) displ. norm : 0.1476237 α lambda -0.5001876E-04 maximum displ.: 0.0691035 α in ANC's #4, #3, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.0120706 -0.144012E+03 0.195E-02 1.52 0.0 T 2 -144.0120708 -0.178943E-06 0.155E-02 1.52 1.0 T 3 -144.0120707 0.481441E-08 0.151E-02 1.52 1.0 T 4 -144.0120713 -0.539630E-06 0.468E-03 1.52 2.0 T 5 -144.0120716 -0.363320E-06 0.228E-03 1.52 4.1 T 6 -144.0120717 -0.315726E-07 0.744E-04 1.52 12.6 T 7 -144.0120717 -0.108929E-08 0.659E-04 1.52 14.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3244035 Eh change -0.3232468E-04 Eh gradient norm : 0.0019242 Eh/α predicted -0.2555465E-04 ( -20.94%) displ. norm : 0.2253004 α lambda -0.4178672E-04 maximum displ.: 0.1095880 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.0112874 -0.144011E+03 0.327E-02 1.51 0.0 T 2 -144.0112869 0.501444E-06 0.271E-02 1.51 1.0 T 3 -144.0112871 -0.152207E-06 0.234E-02 1.51 1.0 T 4 -144.0112882 -0.111952E-05 0.628E-03 1.51 1.5 T 5 -144.0112887 -0.492343E-06 0.182E-03 1.51 5.2 T 6 -144.0112888 -0.551719E-07 0.645E-04 1.51 14.6 T 7 -144.0112888 -0.330843E-08 0.578E-04 1.51 16.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3244418 Eh change -0.3830326E-04 Eh gradient norm : 0.0022221 Eh/α predicted -0.2136509E-04 ( -44.22%) displ. norm : 0.0996384 α lambda -0.3966655E-04 maximum displ.: 0.0388588 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.0124330 -0.144012E+03 0.106E-02 1.51 0.0 T 2 -144.0124329 0.159436E-06 0.127E-02 1.51 1.0 T 3 -144.0124333 -0.475016E-06 0.618E-03 1.51 1.5 T 4 -144.0124334 -0.276586E-07 0.240E-03 1.51 3.9 T 5 -144.0124334 -0.716923E-07 0.142E-03 1.51 6.6 T 6 -144.0124334 -0.176442E-07 0.627E-04 1.51 15.0 T 7 -144.0124335 -0.597854E-08 0.581E-04 1.51 16.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3244660 Eh change -0.2429330E-04 Eh gradient norm : 0.0019451 Eh/α predicted -0.2003112E-04 ( -17.54%) displ. norm : 0.2129828 α lambda -0.3608289E-04 maximum displ.: 0.1111988 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.0121185 -0.144012E+03 0.330E-02 1.50 0.0 T 2 -144.0121153 0.317736E-05 0.408E-02 1.50 1.0 T 3 -144.0121195 -0.420969E-05 0.176E-02 1.50 1.0 T 4 -144.0121195 0.175117E-07 0.949E-03 1.50 1.0 T 5 -144.0121199 -0.478656E-06 0.883E-04 1.50 10.7 T 6 -144.0121200 -0.127128E-07 0.613E-04 1.50 15.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.064 sec * total energy : -142.3245003 Eh change -0.3421891E-04 Eh gradient norm : 0.0019365 Eh/α predicted -0.1840605E-04 ( -46.21%) displ. norm : 0.1915149 α lambda -0.2434967E-04 maximum displ.: 0.1029856 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.0118366 -0.144012E+03 0.260E-02 1.50 0.0 T 2 -144.0118361 0.529848E-06 0.236E-02 1.50 1.0 T 3 -144.0118369 -0.779548E-06 0.166E-02 1.50 1.0 T 4 -144.0118373 -0.399970E-06 0.308E-03 1.50 3.1 T 5 -144.0118374 -0.168308E-06 0.145E-03 1.50 6.5 T 6 -144.0118375 -0.659855E-08 0.595E-04 1.50 15.8 T 7 -144.0118375 -0.597399E-08 0.315E-04 1.50 29.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3245262 Eh change -0.2597737E-04 Eh gradient norm : 0.0015808 Eh/α predicted -0.1237422E-04 ( -52.37%) displ. norm : 0.2022547 α lambda -0.2409584E-04 maximum displ.: 0.1110716 α in ANC's #4, #3, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.0118397 -0.144012E+03 0.269E-02 1.49 0.0 T 2 -144.0118382 0.148273E-05 0.303E-02 1.49 1.0 T 3 -144.0118404 -0.222933E-05 0.157E-02 1.49 1.0 T 4 -144.0118406 -0.150130E-06 0.741E-03 1.49 1.3 T 5 -144.0118409 -0.271377E-06 0.205E-03 1.49 4.6 T 6 -144.0118409 -0.392420E-07 0.525E-04 1.49 17.9 T 7 -144.0118409 -0.320492E-08 0.411E-04 1.49 22.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3245492 Eh change -0.2296301E-04 Eh gradient norm : 0.0018150 Eh/α predicted -0.1227032E-04 ( -46.56%) displ. norm : 0.1622924 α lambda -0.1500811E-04 maximum displ.: 0.0899538 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.0117374 -0.144012E+03 0.206E-02 1.49 0.0 T 2 -144.0117371 0.338964E-06 0.201E-02 1.49 1.0 T 3 -144.0117379 -0.788068E-06 0.121E-02 1.49 1.0 T 4 -144.0117380 -0.145868E-06 0.424E-03 1.49 2.2 T 5 -144.0117382 -0.170582E-06 0.213E-03 1.49 4.4 T 6 -144.0117382 -0.310166E-07 0.444E-04 1.49 21.2 T 7 -144.0117382 -0.250060E-08 0.457E-04 1.49 20.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3245650 Eh change -0.1579544E-04 Eh gradient norm : 0.0012134 Eh/α predicted -0.7593643E-05 ( -51.93%) displ. norm : 0.1581301 α lambda -0.1366110E-04 maximum displ.: 0.0871260 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.0120498 -0.144012E+03 0.194E-02 1.49 0.0 T 2 -144.0120495 0.261931E-06 0.167E-02 1.49 1.0 T 3 -144.0120497 -0.194483E-06 0.136E-02 1.49 1.0 T 4 -144.0120501 -0.414229E-06 0.509E-03 1.49 1.8 T 5 -144.0120503 -0.189383E-06 0.167E-03 1.49 5.6 T 6 -144.0120504 -0.240976E-07 0.380E-04 1.49 24.7 T 7 -144.0120504 -0.196360E-08 0.375E-04 1.49 25.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -142.3245800 Eh change -0.1499948E-04 Eh gradient norm : 0.0009708 Eh/α predicted -0.6911427E-05 ( -53.92%) displ. norm : 0.1908813 α lambda -0.1558617E-04 maximum displ.: 0.1049121 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.0119562 -0.144012E+03 0.241E-02 1.49 0.0 T 2 -144.0119555 0.641345E-06 0.233E-02 1.49 1.0 T 3 -144.0119564 -0.878241E-06 0.151E-02 1.49 1.0 T 4 -144.0119567 -0.273907E-06 0.507E-03 1.49 1.9 T 5 -144.0119568 -0.143523E-06 0.155E-03 1.49 6.1 T 6 -144.0119568 -0.234324E-07 0.520E-04 1.49 18.1 T 7 -144.0119568 -0.270776E-08 0.376E-04 1.49 25.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.3245955 Eh change -0.1549369E-04 Eh gradient norm : 0.0013678 Eh/α predicted -0.7922303E-05 ( -48.87%) displ. norm : 0.1700328 α lambda -0.1317420E-04 maximum displ.: 0.0894191 α in ANC's #4, #3, #16, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.0123460 -0.144012E+03 0.188E-02 1.49 0.0 T 2 -144.0123458 0.266984E-06 0.145E-02 1.49 1.0 T 3 -144.0123452 0.541729E-06 0.159E-02 1.49 1.0 T 4 -144.0123463 -0.103010E-05 0.365E-03 1.49 2.6 T 5 -144.0123464 -0.956315E-07 0.927E-04 1.49 10.1 T 6 -144.0123464 -0.828442E-08 0.361E-04 1.49 26.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.064 sec * total energy : -142.3246089 Eh change -0.1339498E-04 Eh gradient norm : 0.0012368 Eh/α predicted -0.6673770E-05 ( -50.18%) displ. norm : 0.1574528 α lambda -0.1113392E-04 maximum displ.: 0.0846456 α in ANC's #4, #3, #16, ... * RMSD in coord.: 0.3301322 α energy gain -0.1391064E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9848309491826024E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010088 0.010247 0.010282 0.010439 0.010471 0.010739 0.010864 0.010882 0.010952 0.011116 Highest eigenvalues 1.296614 1.412880 1.416423 1.441110 1.490547 1.499225 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -144.0121573 -0.144012E+03 0.191E-02 1.49 0.0 T 2 -144.0121567 0.604147E-06 0.195E-02 1.49 1.0 T 3 -144.0121575 -0.788059E-06 0.121E-02 1.49 1.0 T 4 -144.0121576 -0.907295E-07 0.519E-03 1.49 1.8 T 5 -144.0121578 -0.194776E-06 0.970E-04 1.49 9.7 T 6 -144.0121578 -0.106854E-07 0.402E-04 1.49 23.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.064 sec * total energy : -142.3246203 Eh change -0.1138321E-04 Eh gradient norm : 0.0008208 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0211599 α lambda -0.4218037E-05 maximum displ.: 0.0093787 α in ANC's #3, #32, #30, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -144.0121491 -0.144012E+03 0.473E-03 1.49 0.0 T 2 -144.0121491 0.478980E-07 0.495E-03 1.49 1.9 T 3 -144.0121492 -0.922851E-07 0.285E-03 1.49 3.3 T 4 -144.0121492 -0.122342E-07 0.119E-03 1.49 7.9 T 5 -144.0121492 -0.174631E-07 0.413E-04 1.49 22.8 T 6 -144.0121492 -0.649436E-10 0.158E-04 1.49 59.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.064 sec * total energy : -142.3246245 Eh change -0.4258245E-05 Eh gradient norm : 0.0004489 Eh/α predicted -0.2113296E-05 ( -50.37%) displ. norm : 0.0473404 α lambda -0.5559677E-05 maximum displ.: 0.0227811 α in ANC's #3, #32, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0185382 Eh -11.6329 kcal/mol total RMSD : 0.6728704 a0 0.3561 Å total power (kW/mol): -1.1061821 (step) -5.2053 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.351 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.862 sec ( 9.215%) ANC generation ... 0 min, 0.040 sec ( 0.431%) coordinate transformation ... 0 min, 0.004 sec ( 0.041%) single point calculation ... 0 min, 8.378 sec ( 89.600%) optimization log ... 0 min, 0.024 sec ( 0.257%) hessian update ... 0 min, 0.004 sec ( 0.048%) rational function ... 0 min, 0.022 sec ( 0.235%) ================ final structure: ================ 113 xtb: 6.5.1 (b24c23e) N -2.63717324889462 -3.67424728259141 2.70154732187261 C -1.90622894369431 -4.66235389455708 1.92681528618978 C -2.32548787721458 -6.07854093437630 2.30992439057772 N -3.74030096621726 -6.08696428014536 2.63802541780895 C -4.56760865331485 -5.95159548793262 1.45450237478155 C -5.96113204842462 -5.47856432003844 1.85327366878227 N -5.90223688281387 -4.49860893918198 2.92614168686651 Mo -4.11323770036275 -4.37098683424892 3.91410758106134 N -3.27382225606061 -5.75095357297370 5.19533064840309 C -3.42686245652156 -7.13673622115900 4.81558314439054 C -4.10160052891752 -7.24297178043099 3.44171620782313 H -4.03462984287451 -7.70261531894116 5.54726830795594 H -2.45596404849904 -7.65583346726089 4.75505601285389 H -5.18683707258975 -7.23838979648099 3.56693615034212 H -3.81075636315399 -8.18472152765760 2.94698172039806 H -6.42672942193768 -5.06190600711354 0.94796249150980 H -6.57161264729608 -6.35383168781701 2.14338195752882 H -4.11293666140379 -5.19062848352137 0.81780848059174 H -4.62857665459407 -6.89595271659413 0.88840858367174 H -0.82036074265817 -4.58791737620811 2.09181128760418 H -2.06788199187796 -4.51688544631653 0.84531188864032 H -1.77596163078926 -6.37142695667841 3.20299955521034 H -2.09117521103775 -6.78940348906983 1.50127327817393 C -2.48354070729396 -2.32743409568179 2.14865171112047 C -1.02240952644178 -1.98648437399685 1.76183636649695 C 0.00188621294218 -2.06217128252244 2.89324326113451 C 1.39455959153255 -1.70420207796420 2.37028743251820 C 2.49226590627447 -1.92685271798345 3.39585434831197 Cl 2.78416901496915 -3.67863904347342 3.65464498752067 C -3.01237766619930 -1.31945311549891 3.17717853946319 C -3.08334403718982 0.11781206726380 2.66901759044212 C -3.97766864012142 0.20661448119418 1.43703067704451 C -3.50785346565460 -0.76189711988398 0.35744842037149 C -3.38437620825437 -2.18820847455232 0.88947168770199 C -7.24303229143534 -4.16093017697321 3.40349412409048 C -7.73937675913670 -5.25782424600356 4.39800327818404 C -6.79278937847155 -5.46612421611617 5.57278070864642 C -6.94102602783187 -6.83965982605742 6.22983819383765 C -8.28872134873458 -6.98874392188519 6.91833445749916 Cl -8.39158186944637 -8.57004128341976 7.75964789831148 C -7.25904353322425 -2.80303572505770 4.12615353906755 C -7.02782019314350 -1.63977460389186 3.16807833118932 C -8.09698261145130 -1.58224334673655 2.08543156828302 C -8.09844516915305 -2.90349532800601 1.32833718575065 C -8.33073682849563 -4.05696872633240 2.30010141649340 C -2.59168393205909 -5.50967134438430 6.46828294678889 C -3.65071511089716 -5.57801358049943 7.60725383510379 C -3.25153008760435 -5.05215700350785 8.98401183561940 C -4.41125530891090 -5.18511244165978 9.97250941762919 C -4.07266356851023 -4.64256632273451 11.35042682940459 Cl -2.77722203180594 -5.60757456458965 12.13244263366090 C -1.47579197027522 -6.53254052313522 6.79644650210226 C -0.23232117255289 -6.27327484248340 5.95362393159393 C 0.45779861534176 -4.98689206326582 6.41871845869753 C -0.55400490362013 -4.02506987597387 7.04799047716626 C -1.91652954602202 -4.11863780656664 6.36684974383142 H -0.70296396140358 -2.64285596170776 0.95017678910075 H -1.00748664661003 -0.97255584003765 1.36495967630947 H 0.01719670712632 -3.06321193070258 3.32553947640488 H -0.26652959138753 -1.36560902561051 3.68778027925415 H 1.61758422478562 -2.29212109794490 1.47716261910726 H 1.41432520796431 -0.64887654575450 2.08741198692420 H 2.22712995465589 -1.51170749405908 4.36749055619692 H 3.44283760932182 -1.51395971263265 3.05934860736689 H -4.02059433841439 -1.65521427259794 3.42734170794923 H -2.40684827579397 -1.37709841507004 4.08364418153858 H -2.08672499765625 0.49348299168662 2.43179799680327 H -3.48912300282524 0.75294522102232 3.46032936362462 H -3.97594961920527 1.22621651806707 1.04442352846790 H -5.00182982880907 -0.03946251366339 1.72115042060365 H -2.54652379680141 -0.43024150657652 -0.03977559648401 H -4.21927616888974 -0.75557118508865 -0.47290894125531 H -3.00331771819138 -2.82089861413122 0.08384126670670 H -4.37424959693806 -2.56299769508304 1.17495644507280 H -8.73112123573437 -4.97712828648282 4.75544804686793 H -7.84532570283001 -6.19737443170817 3.84860660368581 H -6.96561737039441 -4.69237722222773 6.32395935016291 H -5.75581870762668 -5.34394535751910 5.19216660443299 H -6.15298547359504 -6.97228637160549 6.97241805286913 H -6.83282041432434 -7.62796433952245 5.48127256535154 H -9.11297498578359 -6.96692323682492 6.20784208223096 H -8.43184767331422 -6.22367421752349 7.68059307006134 H -6.46743055010812 -2.79594783358658 4.87689059026257 H -8.22536559221026 -2.68151130858765 4.62158293499063 H -7.00452528282147 -0.70268578830436 3.72943776474049 H -6.05285426352192 -1.78661135500744 2.69907698008675 H -7.90105426060560 -0.75378658241628 1.40074346845228 H -9.07696751768803 -1.41745694816884 2.54081310686023 H -7.13731279696013 -3.02112869349710 0.82431722672932 H -8.88274382909363 -2.90703075390919 0.56672084302364 H -8.43465594055349 -4.99732938501508 1.75735014827035 H -9.28270445052861 -3.88181877863805 2.80819213565863 H -4.52776355635484 -5.02284665468412 7.26747086382929 H -3.94422621893975 -6.62680258297547 7.71145153412957 H -2.40066695257620 -5.61104372318387 9.37472311317544 H -2.96525173544610 -4.00196126009520 8.91504768795930 H -4.70394957819879 -6.23376653450851 10.05784236301990 H -5.27302822330468 -4.62322132211388 9.60335123922554 H -3.70004794665134 -3.62010724778231 11.29581947660827 H -4.93060154106101 -4.69282733073756 12.02014257342657 H -1.83268731098043 -7.55449446715298 6.67278487688254 H -1.20633816475570 -6.42837398989674 7.84700881293492 H -0.52581303922751 -6.16889199027575 4.90764338884856 H 0.45823918023328 -7.11734316170941 6.02125781421361 H 1.23507889558929 -5.22172632784314 7.14967685159591 H 0.94605294985069 -4.51175326208977 5.56771903515217 H -0.18479824651834 -3.00041258173068 6.96613842304000 H -0.65845004343038 -4.24224003988609 8.11188463753513 H -2.57513209651659 -3.35648687887179 6.78136503252204 H -1.80706815256307 -3.89861449604702 5.29833789221683 N -4.50742698401404 -2.93561967578344 5.38649783636099 H -4.40573308765421 -1.92880841508930 5.40512770526616 H -4.68531985668936 -3.20861074343644 6.34666912551664 Bond Distances (Angstroems) --------------------------- N1-C2=1.4529 N1-Mo8=2.0334 N1-C24=1.4640 C2-N1=1.4529 C2-C3=1.5258 C2-H20=1.1009 C2-H21=1.1032 C3-C2=1.5258 C3-N4=1.4524 C3-H22=1.0887 C3-H23=1.1019 N4-C3=1.4524 N4-C5=1.4503 N4-Mo8=2.1707 N4-C11=1.4536 C5-N4=1.4503 C5-C6=1.5247 C5-H18=1.0914 C5-H19=1.1027 C6-C5=1.5247 C6-N7=1.4542 C6-H16=1.1000 C6-H17=1.1059 N7-C6=1.4542 N7-Mo8=2.0477 N7-C35=1.4627 Mo8-N1=2.0334 Mo8-N4=2.1707 Mo8-N7=2.0477 Mo8-N9=2.0617 Mo8-H78=2.2974 Mo8-N111=2.0937 N9-Mo8=2.0617 N9-C10=1.4450 N9-C46=1.4642 C10-N9=1.4450 C10-C11=1.5343 C10-H12=1.1068 C10-H13=1.1026 C11-N4=1.4536 C11-C10=1.5343 C11-H14=1.0924 C11-H15=1.1028 H12-C10=1.1068 H13-C10=1.1026 H14-C11=1.0924 H15-C11=1.1028 H16-C6=1.1000 H17-C6=1.1059 H18-C5=1.0914 H19-C5=1.1027 H20-C2=1.1009 H21-C2=1.1032 H22-C3=1.0887 H23-C3=1.1019 C24-N1=1.4640 C24-C25=1.5494 C24-C30=1.5341 C24-C34=1.5545 C25-C24=1.5494 C25-C26=1.5281 C25-H57=1.0916 C25-H58=1.0889 C26-C25=1.5281 C26-C27=1.5301 C26-H59=1.0905 C26-H60=1.0902 C27-C26=1.5301 C27-C28=1.5187 C27-H61=1.0923 C27-H62=1.0928 C28-C27=1.5187 C28-Cl29=1.7947 C28-H63=1.0894 C28-H64=1.0896 Cl29-C28=1.7947 C30-C24=1.5341 C30-C31=1.5261 C30-H65=1.0917 C30-H66=1.0916 C31-C30=1.5261 C31-C32=1.5250 C31-H67=1.0912 C31-H68=1.0928 C32-C31=1.5250 C32-C33=1.5245 C32-H69=1.0926 C32-H70=1.0910 C33-C32=1.5245 C33-C34=1.5273 C33-H71=1.0918 C33-H72=1.0935 C34-C24=1.5545 C34-C33=1.5273 C34-H73=1.0930 C34-H74=1.0963 C35-N7=1.4627 C35-C36=1.5616 C35-C41=1.5383 C35-C45=1.5529 C36-C35=1.5616 C36-C37=1.5230 C36-H75=1.0909 C36-H76=1.0935 C37-C36=1.5230 C37-C38=1.5298 C37-H77=1.0922 C37-H78=1.1114 C38-C37=1.5298 C38-C39=1.5207 C38-H79=1.0909 C38-H80=1.0925 C39-C38=1.5207 C39-Cl40=1.7941 C39-H81=1.0884 C39-H82=1.0894 Cl40-C39=1.7941 C41-C35=1.5383 C41-C42=1.5246 C41-H83=1.0910 C41-H84=1.0927 C42-C41=1.5246 C42-C43=1.5227 C42-H85=1.0926 C42-H86=1.0918 C43-C42=1.5227 C43-C44=1.5228 C43-H87=1.0925 C43-H88=1.0931 C44-C43=1.5228 C44-C45=1.5260 C44-H89=1.0916 C44-H90=1.0933 C45-C35=1.5529 C45-C44=1.5260 C45-H91=1.0907 C45-H92=1.0932 C46-N9=1.4642 C46-C47=1.5568 C46-C52=1.5489 C46-C56=1.5495 C47-C46=1.5568 C47-C48=1.5269 C47-H93=1.0922 C47-H94=1.0941 C48-C47=1.5269 C48-C49=1.5296 C48-H95=1.0904 C48-H96=1.0907 C49-C48=1.5296 C49-C50=1.5191 C49-H97=1.0921 C49-H98=1.0930 C50-C49=1.5191 C50-Cl51=1.7947 C50-H99=1.0896 C50-H100=1.0895 Cl51-C50=1.7947 C52-C46=1.5489 C52-C53=1.5244 C52-H101=1.0895 C52-H102=1.0896 C53-C52=1.5244 C53-C54=1.5321 C53-H103=1.0914 C53-H104=1.0927 C54-C53=1.5321 C54-C55=1.5313 C54-H105=1.0925 C54-H106=1.0901 C55-C54=1.5313 C55-C56=1.5262 C55-H107=1.0922 C55-H108=1.0908 C56-C46=1.5495 C56-C55=1.5262 C56-H109=1.0892 C56-H110=1.0964 H57-C25=1.0916 H58-C25=1.0889 H59-C26=1.0905 H60-C26=1.0902 H61-C27=1.0923 H62-C27=1.0928 H63-C28=1.0894 H64-C28=1.0896 H65-C30=1.0917 H66-C30=1.0916 H67-C31=1.0912 H68-C31=1.0928 H69-C32=1.0926 H70-C32=1.0910 H71-C33=1.0918 H72-C33=1.0935 H73-C34=1.0930 H74-C34=1.0963 H75-C36=1.0909 H76-C36=1.0935 H77-C37=1.0922 H78-Mo8=2.2974 H78-C37=1.1114 H79-C38=1.0909 H80-C38=1.0925 H81-C39=1.0884 H82-C39=1.0894 H83-C41=1.0910 H84-C41=1.0927 H85-C42=1.0926 H86-C42=1.0918 H87-C43=1.0925 H88-C43=1.0931 H89-C44=1.0916 H90-C44=1.0933 H91-C45=1.0907 H92-C45=1.0932 H93-C47=1.0922 H94-C47=1.0941 H95-C48=1.0904 H96-C48=1.0907 H97-C49=1.0921 H98-C49=1.0930 H99-C50=1.0896 H100-C50=1.0895 H101-C52=1.0895 H102-C52=1.0896 H103-C53=1.0914 H104-C53=1.0927 H105-C54=1.0925 H106-C54=1.0901 H107-C55=1.0922 H108-C55=1.0908 H109-C56=1.0892 H110-C56=1.0964 N111-Mo8=2.0937 N111-H112=1.0121 N111-H113=1.0140 H112-N111=1.0121 H113-N111=1.0140 C H Rav=1.0934 sigma=0.0048 Rmin=1.0884 Rmax=1.1114 66 C C Rav=1.5324 sigma=0.0118 Rmin=1.5187 Rmax=1.5616 33 N H Rav=1.0130 sigma=0.0009 Rmin=1.0121 Rmax=1.0140 2 N C Rav=1.4555 sigma=0.0063 Rmin=1.4450 Rmax=1.4642 9 Cl C Rav=1.7945 sigma=0.0003 Rmin=1.7941 Rmax=1.7947 3 Mo H Rav=2.2974 sigma=0.0000 Rmin=2.2974 Rmax=2.2974 1 Mo N Rav=2.0814 sigma=0.0489 Rmin=2.0334 Rmax=2.1707 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.75 C24-N1-C2=111.81 C24-N1-Mo8=128.07 C3-C2-N1=111.05 H20-C2-N1=111.74 H20-C2-C3=107.23 H21-C2-N1=111.06 H21-C2-C3=109.16 H21-C2-H20=106.41 N4-C3-C2=109.25 H22-C3-C2=108.48 H22-C3-N4=107.75 H23-C3-C2=110.86 H23-C3-N4=111.67 H23-C3-H22=108.73 C5-N4-C3=111.76 Mo8-N4-C3=107.19 Mo8-N4-C5=107.93 C11-N4-C3=111.82 C11-N4-C5=112.56 C11-N4-Mo8=105.13 C6-C5-N4=109.69 H18-C5-N4=107.67 H18-C5-C6=108.48 H19-C5-N4=111.75 H19-C5-C6=110.45 H19-C5-H18=108.70 N7-C6-C5=111.41 H16-C6-C5=106.81 H16-C6-N7=111.66 H17-C6-C5=109.12 H17-C6-N7=111.23 H17-C6-H16=106.38 Mo8-N7-C6=115.68 C35-N7-C6=111.05 C35-N7-Mo8=128.98 N4-Mo8-N1= 78.21 N7-Mo8-N1=111.58 N7-Mo8-N4= 79.47 N9-Mo8-N1=107.72 N9-Mo8-N4= 76.48 N9-Mo8-N7=127.87 H78-Mo8-N1=174.79 H78-Mo8-N4= 96.61 H78-Mo8-N7= 67.50 H78-Mo8-N9= 70.24 N111-Mo8-N1=108.73 N111-Mo8-N4=171.00 N111-Mo8-N7=102.56 N111-Mo8-N9= 95.65 N111-Mo8-H78= 76.38 C10-N9-Mo8=115.82 C46-N9-Mo8=128.29 C46-N9-C10=115.84 C11-C10-N9=110.38 H12-C10-N9=112.01 H12-C10-C11=108.37 H13-C10-N9=111.88 H13-C10-C11=107.79 H13-C10-H12=106.21 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=354.05 C3-C2-N1-C24=193.05 H20-C2-N1-Mo8=234.38 H20-C2-N1-C24= 73.38 H21-C2-N1-Mo8=115.72 H21-C2-N1-C24=314.72 N4-C3-C2-N1= 34.63 N4-C3-C2-H20=156.95 N4-C3-C2-H21=271.85 H22-C3-C2-N1=277.42 H22-C3-C2-H20= 39.75 H22-C3-C2-H21=154.64 H23-C3-C2-N1=158.10 H23-C3-C2-H20=280.43 H23-C3-C2-H21= 35.33 C5-N4-C3-C2= 72.95 C5-N4-C3-H22=190.62 C5-N4-C3-H23=309.95 Mo8-N4-C3-C2=314.88 Mo8-N4-C3-H22= 72.54 Mo8-N4-C3-H23=191.88 C11-N4-C3-C2=200.16 C11-N4-C3-H22=317.83 C11-N4-C3-H23= 77.17 C6-C5-N4-C3=199.81 C6-C5-N4-Mo8=317.43 C6-C5-N4-C11= 72.99 H18-C5-N4-C3=317.67 H18-C5-N4-Mo8= 75.30 H18-C5-N4-C11=190.86 H19-C5-N4-C3= 76.97 H19-C5-N4-Mo8=194.60 H19-C5-N4-C11=310.16 N7-C6-C5-N4= 38.59 N7-C6-C5-H18=281.24 N7-C6-C5-H19=162.19 H16-C6-C5-N4=160.76 H16-C6-C5-H18= 43.41 H16-C6-C5-H19=284.37 H17-C6-C5-N4=275.38 H17-C6-C5-H18=158.03 H17-C6-C5-H19= 38.98 Mo8-N7-C6-C5=345.19 Mo8-N7-C6-H16=225.86 Mo8-N7-C6-H17=107.18 C35-N7-C6-C5=186.29 C35-N7-C6-H16= 66.96 C35-N7-C6-H17=308.29 N4-Mo8-N1-C2=345.31 N4-Mo8-N1-C24=142.73 N7-Mo8-N1-C2=271.77 N7-Mo8-N1-C24= 69.19 N9-Mo8-N1-C2= 56.80 N9-Mo8-N1-C24=214.22 H78-Mo8-N1-C2=350.64 H78-Mo8-N1-C24=148.06 N111-Mo8-N1-C2=159.37 N111-Mo8-N1-C24=316.79 N1-Mo8-N4-C3= 33.10 N1-Mo8-N4-C5=272.56 N1-Mo8-N4-C11=152.21 N7-Mo8-N4-C3=148.00 N7-Mo8-N4-C5= 27.46 N7-Mo8-N4-C11=267.12 N9-Mo8-N4-C3=281.38 N9-Mo8-N4-C5=160.84 N9-Mo8-N4-C11= 40.50 H78-Mo8-N4-C3=213.58 H78-Mo8-N4-C5= 93.05 H78-Mo8-N4-C11=332.70 N111-Mo8-N4-C3=251.92 N111-Mo8-N4-C5=131.38 N111-Mo8-N4-C11= 11.04 N1-Mo8-N7-C6= 66.14 N1-Mo8-N7-C35=220.52 N4-Mo8-N7-C6=353.42 N4-Mo8-N7-C35=147.81 N9-Mo8-N7-C6=289.89 N9-Mo8-N7-C35= 84.28 H78-Mo8-N7-C6=251.67 H78-Mo8-N7-C35= 46.05 N111-Mo8-N7-C6=182.37 N111-Mo8-N7-C35=336.75 C10-N9-Mo8-N1=262.21 C10-N9-Mo8-N4=334.90 C10-N9-Mo8-N7= 39.74 C10-N9-Mo8-H78= 77.15 C10-N9-Mo8-N111=150.47 C46-N9-Mo8-N1= 85.03 C46-N9-Mo8-N4=157.72 C46-N9-Mo8-N7=222.56 C46-N9-Mo8-H78=259.96 C46-N9-Mo8-N111=333.28 C11-C10-N9-Mo8= 4.81 C11-C10-N9-C46=182.36 H12-C10-N9-Mo8=243.97 H12-C10-N9-C46= 61.51 H13-C10-N9-Mo8=124.84 H13-C10-N9-C46=302.39 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 268 : : # shells 162 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -144.0121492 -0.144012E+03 0.846E-05 1.49 0.0 T 2 -144.0121492 0.126022E-09 0.975E-05 1.49 96.5 T 3 -144.0121492 -0.488569E-09 0.550E-05 1.49 171.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0559089 -28.7327 ... ... ... ... 127 2.0000 -0.3767531 -10.2520 128 2.0000 -0.3378378 -9.1930 129 2.0000 -0.3343153 -9.0972 130 2.0000 -0.3238810 -8.8133 131 2.0000 -0.3139291 -8.5424 132 1.0000 -0.2648879 -7.2080 133 1.0000 -0.2448522 -6.6628 (HOMO) 134 -0.1902397 -5.1767 (LUMO) 135 -0.1694251 -4.6103 136 -0.1577180 -4.2917 137 -0.1567213 -4.2646 138 -0.1561191 -4.2482 ... ... ... 268 2.2503234 61.2344 ------------------------------------------------------------- HL-Gap 0.0546124 Eh 1.4861 eV Fermi-level -0.2534772 Eh -6.8975 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.0290 0.0800 -0.1242 total (au/Debye): 0.151 0.383 dE (eV) : 0.545 oscillator strength : 0.42810E-03 SCC (total) 0 d, 0 h, 0 min, 0.189 sec SCC setup ... 0 min, 0.003 sec ( 1.527%) Dispersion ... 0 min, 0.003 sec ( 1.360%) classical contributions ... 0 min, 0.000 sec ( 0.135%) integral evaluation ... 0 min, 0.013 sec ( 6.742%) iterations ... 0 min, 0.043 sec ( 22.717%) molecular gradient ... 0 min, 0.064 sec ( 33.683%) printout ... 0 min, 0.064 sec ( 33.809%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.324624534867 Eh :: :: total w/o Gsasa/hb -142.286755840092 Eh :: :: gradient norm 0.000449029498 Eh/a0 :: :: HOMO-LUMO gap 1.486080071280 eV :: ::.................................................:: :: SCC energy -144.012149224339 Eh :: :: -> isotropic ES 0.114520426158 Eh :: :: -> anisotropic ES 0.026649726590 Eh :: :: -> anisotropic XC 0.073863098064 Eh :: :: -> dispersion -0.154434182278 Eh :: :: -> Gsolv -0.048437113838 Eh :: :: -> Gelec -0.010568419063 Eh :: :: -> Gsasa -0.042392574647 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.677441840379 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 : 0.00045 estimated CPU time 77.37 min estimated wall time 6.45 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.24 13.42 19.18 21.84 27.06 32.44 eigval : 35.05 37.73 39.82 45.12 56.32 62.49 eigval : 66.82 78.47 80.50 82.15 88.55 89.67 eigval : 101.37 109.15 112.61 115.51 120.99 138.36 eigval : 142.09 144.29 152.60 154.77 162.11 166.98 eigval : 183.23 189.15 196.47 198.33 207.73 212.91 eigval : 221.21 225.86 230.56 241.63 242.12 248.89 eigval : 254.50 258.31 262.51 274.12 279.35 290.75 eigval : 298.49 302.94 315.11 317.01 325.11 337.75 eigval : 343.52 345.60 354.09 361.62 366.53 367.72 eigval : 373.59 385.94 392.03 412.12 413.88 428.81 eigval : 431.41 436.69 438.32 441.03 452.43 462.88 eigval : 467.82 485.63 497.52 502.70 522.88 524.14 eigval : 530.51 538.59 569.46 573.97 588.40 601.89 eigval : 626.53 634.56 645.49 665.31 672.25 735.37 eigval : 763.41 775.19 779.48 784.58 795.53 797.14 eigval : 800.01 808.25 812.70 821.79 829.31 842.45 eigval : 847.68 856.81 862.60 869.18 874.09 884.95 eigval : 887.22 890.57 901.91 906.66 912.04 922.76 eigval : 937.64 942.37 945.70 952.57 958.09 963.00 eigval : 965.83 968.62 971.15 978.79 980.92 984.36 eigval : 986.13 993.54 998.46 1005.43 1017.42 1018.27 eigval : 1039.58 1047.61 1048.79 1049.77 1054.79 1058.58 eigval : 1059.78 1067.62 1070.13 1076.03 1076.86 1078.17 eigval : 1088.78 1090.73 1091.14 1094.23 1101.63 1103.80 eigval : 1105.78 1106.79 1108.17 1111.81 1113.27 1115.88 eigval : 1118.41 1121.44 1123.81 1137.44 1145.32 1147.10 eigval : 1148.03 1155.24 1158.21 1159.07 1161.75 1162.63 eigval : 1165.56 1168.75 1175.70 1176.40 1178.27 1193.15 eigval : 1206.72 1208.35 1213.89 1217.23 1222.07 1228.95 eigval : 1230.43 1234.83 1235.59 1240.40 1243.86 1246.76 eigval : 1248.97 1250.08 1251.82 1252.87 1253.48 1254.86 eigval : 1256.62 1259.39 1260.43 1264.47 1268.80 1269.48 eigval : 1277.15 1278.25 1287.43 1289.17 1295.51 1298.77 eigval : 1308.02 1316.46 1324.77 1326.53 1330.05 1335.37 eigval : 1336.35 1336.87 1338.07 1339.27 1339.76 1341.35 eigval : 1342.70 1344.07 1345.67 1347.05 1347.48 1348.25 eigval : 1350.47 1351.94 1352.48 1357.67 1360.17 1362.43 eigval : 1364.54 1365.52 1367.47 1427.81 1427.93 1437.20 eigval : 1442.84 1448.29 1455.04 1456.76 1468.12 1470.34 eigval : 1470.68 1471.46 1474.04 1477.46 1481.37 1482.17 eigval : 1483.70 1484.66 1486.05 1487.60 1490.95 1493.39 eigval : 1496.27 1497.63 1498.05 1500.80 1503.09 1505.36 eigval : 1505.72 1509.47 1516.63 1526.90 1529.70 1538.37 eigval : 1601.37 2709.37 2751.07 2766.11 2793.81 2822.58 eigval : 2839.09 2841.41 2849.10 2854.88 2861.68 2915.58 eigval : 2920.34 2943.85 2945.03 2949.33 2950.86 2951.47 eigval : 2951.51 2954.15 2955.38 2955.49 2956.93 2960.62 eigval : 2960.72 2962.41 2963.01 2963.13 2964.85 2965.73 eigval : 2966.69 2966.82 2968.44 2972.06 2972.78 2973.40 eigval : 2974.85 2976.11 2977.36 2977.52 2977.72 2978.65 eigval : 2980.13 2980.69 2983.67 2983.87 2984.04 2984.79 eigval : 2985.58 2985.95 2987.50 2988.01 2988.31 2989.64 eigval : 2989.68 2991.60 2991.88 2992.66 2994.61 2997.08 eigval : 2997.54 3002.53 3003.08 3003.90 3011.82 3013.04 eigval : 3014.62 3377.06 3410.90 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0559090 -28.7327 ... ... ... ... 121 2.0000 -0.4035314 -10.9806 122 2.0000 -0.4015912 -10.9279 123 2.0000 -0.4003070 -10.8929 124 2.0000 -0.3910359 -10.6406 125 2.0000 -0.3817755 -10.3886 126 2.0000 -0.3805603 -10.3556 127 2.0000 -0.3767531 -10.2520 128 2.0000 -0.3378378 -9.1930 129 2.0000 -0.3343154 -9.0972 130 2.0000 -0.3238811 -8.8133 131 2.0000 -0.3139292 -8.5424 132 1.0000 -0.2648881 -7.2080 133 1.0000 -0.2448523 -6.6628 (HOMO) 134 -0.1902398 -5.1767 (LUMO) 135 -0.1694252 -4.6103 136 -0.1577179 -4.2917 137 -0.1567214 -4.2646 138 -0.1561194 -4.2482 139 -0.0793045 -2.1580 140 -0.0176066 -0.4791 141 0.0044919 0.1222 142 0.0136212 0.3707 143 0.0138387 0.3766 144 0.0165595 0.4506 ... ... ... 268 2.2503231 61.2344 ------------------------------------------------------------- HL-Gap 0.0546125 Eh 1.4861 eV Fermi-level -0.2534773 Eh -6.8975 eV # Z covCN q C6AA α(0) 1 7 N 2.671 -0.297 27.652 7.810 2 6 C 3.832 0.029 20.057 6.372 3 6 C 3.875 -0.002 20.573 6.449 4 7 N 3.556 -0.079 22.774 7.088 5 6 C 3.864 -0.002 20.567 6.449 6 6 C 3.835 0.032 20.013 6.365 7 7 N 2.667 -0.312 28.028 7.863 8 42 Mo 5.009 0.348 373.840 39.767 9 7 N 2.670 -0.326 28.380 7.912 10 6 C 3.820 0.034 19.982 6.362 11 6 C 3.901 0.001 20.514 6.438 12 1 H 0.922 0.010 2.886 2.657 13 1 H 0.923 0.017 2.776 2.606 14 1 H 0.924 0.063 2.167 2.302 15 1 H 0.923 0.031 2.572 2.508 16 1 H 0.923 0.028 2.616 2.530 17 1 H 0.922 0.007 2.946 2.684 18 1 H 0.924 0.068 2.105 2.269 19 1 H 0.923 0.031 2.576 2.510 20 1 H 0.923 0.031 2.574 2.509 21 1 H 0.923 0.014 2.821 2.627 22 1 H 0.925 0.071 2.074 2.252 23 1 H 0.923 0.030 2.586 2.515 24 6 C 3.863 0.084 19.142 6.222 25 6 C 3.806 -0.071 21.850 6.654 26 6 C 3.801 -0.056 21.584 6.615 27 6 C 3.828 -0.063 21.682 6.626 28 6 C 3.713 0.033 20.145 6.413 29 17 Cl 0.913 -0.243 106.850 15.814 30 6 C 3.817 -0.077 21.955 6.669 31 6 C 3.803 -0.059 21.633 6.622 32 6 C 3.805 -0.061 21.672 6.627 33 6 C 3.803 -0.057 21.596 6.616 34 6 C 3.808 -0.064 21.713 6.633 35 6 C 3.860 0.084 19.148 6.223 36 6 C 3.806 -0.072 21.868 6.657 37 6 C 3.802 -0.073 21.891 6.661 38 6 C 3.828 -0.058 21.598 6.613 39 6 C 3.714 0.032 20.152 6.414 40 17 Cl 0.915 -0.243 106.857 15.815 41 6 C 3.812 -0.083 22.077 6.688 42 6 C 3.807 -0.055 21.557 6.609 43 6 C 3.806 -0.056 21.574 6.612 44 6 C 3.806 -0.051 21.487 6.599 45 6 C 3.812 -0.064 21.720 6.633 46 6 C 3.849 0.087 19.106 6.217 47 6 C 3.805 -0.068 21.800 6.647 48 6 C 3.801 -0.058 21.624 6.621 49 6 C 3.826 -0.061 21.651 6.621 50 6 C 3.713 0.032 20.155 6.415 51 17 Cl 0.911 -0.244 106.863 15.815 52 6 C 3.809 -0.064 21.724 6.635 53 6 C 3.803 -0.049 21.448 6.593 54 6 C 3.804 -0.057 21.592 6.615 55 6 C 3.802 -0.057 21.597 6.616 56 6 C 3.812 -0.074 21.910 6.662 57 1 H 0.924 0.029 2.602 2.522 58 1 H 0.925 0.046 2.371 2.408 59 1 H 0.924 0.043 2.409 2.427 60 1 H 0.925 0.041 2.436 2.441 61 1 H 0.924 0.053 2.288 2.365 62 1 H 0.924 0.055 2.255 2.348 63 1 H 0.925 0.070 2.082 2.256 64 1 H 0.925 0.067 2.120 2.277 65 1 H 0.925 0.081 1.966 2.193 66 1 H 0.924 0.045 2.384 2.415 67 1 H 0.924 0.039 2.462 2.454 68 1 H 0.924 0.031 2.576 2.510 69 1 H 0.924 0.031 2.573 2.508 70 1 H 0.924 0.037 2.487 2.466 71 1 H 0.924 0.033 2.539 2.492 72 1 H 0.924 0.030 2.588 2.516 73 1 H 0.924 0.019 2.745 2.591 74 1 H 0.924 0.044 2.397 2.421 75 1 H 0.924 0.031 2.577 2.511 76 1 H 0.924 0.026 2.639 2.540 77 1 H 0.924 0.041 2.441 2.443 78 1 H 1.052 0.110 1.685 2.028 79 1 H 0.924 0.054 2.275 2.359 80 1 H 0.924 0.046 2.375 2.410 81 1 H 0.925 0.072 2.066 2.248 82 1 H 0.925 0.071 2.077 2.254 83 1 H 0.924 0.077 2.010 2.217 84 1 H 0.924 0.025 2.654 2.548 85 1 H 0.924 0.025 2.652 2.547 86 1 H 0.924 0.048 2.345 2.395 87 1 H 0.924 0.028 2.621 2.532 88 1 H 0.924 0.030 2.586 2.515 89 1 H 0.924 0.033 2.548 2.496 90 1 H 0.924 0.025 2.654 2.548 91 1 H 0.924 0.021 2.718 2.578 92 1 H 0.924 0.030 2.586 2.515 93 1 H 0.924 0.038 2.471 2.458 94 1 H 0.924 0.023 2.684 2.562 95 1 H 0.924 0.041 2.434 2.440 96 1 H 0.924 0.040 2.450 2.448 97 1 H 0.924 0.052 2.295 2.369 98 1 H 0.924 0.052 2.291 2.367 99 1 H 0.925 0.071 2.078 2.254 100 1 H 0.925 0.069 2.098 2.265 101 1 H 0.925 0.021 2.714 2.576 102 1 H 0.925 0.037 2.493 2.469 103 1 H 0.924 0.028 2.615 2.529 104 1 H 0.924 0.021 2.719 2.579 105 1 H 0.924 0.024 2.675 2.558 106 1 H 0.925 0.033 2.541 2.493 107 1 H 0.924 0.029 2.594 2.519 108 1 H 0.924 0.032 2.553 2.499 109 1 H 0.925 0.046 2.367 2.406 110 1 H 0.924 0.081 1.965 2.192 111 7 N 2.560 -0.528 34.217 8.687 112 1 H 0.860 0.131 1.541 1.945 113 1 H 0.860 0.127 1.567 1.961 Mol. C6AA /au·bohr⁶ : 120370.187848 Mol. C8AA /au·bohr⁸ : 3176418.380334 Mol. α(0) /au : 527.200927 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 1.010 24 C 0.987 8 Mo 0.982 2 6 C 3.989 -- 1 N 1.010 3 C 0.985 20 H 0.951 21 H 0.949 3 6 C 3.974 -- 2 C 0.985 4 N 0.976 23 H 0.965 22 H 0.945 4 7 N 3.457 -- 11 C 0.981 5 C 0.978 3 C 0.976 8 Mo 0.373 5 6 C 3.975 -- 6 C 0.986 4 N 0.978 19 H 0.964 18 H 0.951 6 6 C 3.991 -- 7 N 1.011 5 C 0.986 16 H 0.953 17 H 0.947 7 7 N 3.188 -- 6 C 1.011 35 C 0.998 8 Mo 0.947 8 42 Mo 5.201 -- 1 N 0.982 7 N 0.947 9 N 0.876 111 N 0.855 4 N 0.373 9 7 N 3.112 -- 10 C 1.019 46 C 0.992 8 Mo 0.876 10 6 C 3.993 -- 9 N 1.019 11 C 0.981 12 H 0.952 13 H 0.951 11 6 C 3.978 -- 10 C 0.981 4 N 0.981 15 H 0.965 14 H 0.946 12 1 H 0.995 -- 10 C 0.952 13 1 H 0.996 -- 10 C 0.951 14 1 H 0.996 -- 11 C 0.946 15 1 H 0.997 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.953 17 1 H 0.998 -- 6 C 0.947 18 1 H 0.995 -- 5 C 0.951 19 1 H 0.997 -- 5 C 0.964 20 1 H 0.997 -- 2 C 0.951 21 1 H 0.996 -- 2 C 0.949 22 1 H 0.995 -- 3 C 0.945 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.977 -- 1 N 0.987 30 C 0.975 25 C 0.970 34 C 0.957 25 6 C 3.992 -- 26 C 1.007 57 H 0.972 24 C 0.970 58 H 0.965 26 6 C 3.995 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.968 27 6 C 3.991 -- 28 C 1.018 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.923 -- 27 C 1.018 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.978 -- 28 C 0.929 30 6 C 3.988 -- 31 C 1.007 24 C 0.975 66 H 0.957 65 H 0.916 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.972 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.973 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.976 71 H 0.974 34 6 C 3.989 -- 33 C 1.008 73 H 0.970 24 C 0.957 74 H 0.952 35 6 C 3.978 -- 7 N 0.998 41 C 0.975 45 C 0.968 36 C 0.948 36 6 C 3.990 -- 37 C 1.010 75 H 0.974 76 H 0.968 35 C 0.948 37 6 C 3.982 -- 36 C 1.010 38 C 0.998 77 H 0.970 78 H 0.867 38 6 C 3.991 -- 39 C 1.014 37 C 0.998 80 H 0.972 79 H 0.969 39 6 C 3.919 -- 38 C 1.014 82 H 0.978 81 H 0.978 40 Cl 0.931 40 17 Cl 0.972 -- 39 C 0.931 41 6 C 3.990 -- 42 C 1.006 84 H 0.975 35 C 0.975 83 H 0.919 42 6 C 3.995 -- 43 C 1.009 41 C 1.006 85 H 0.977 86 H 0.950 43 6 C 3.998 -- 42 C 1.009 44 C 1.009 87 H 0.977 88 H 0.977 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.971 45 6 C 3.993 -- 44 C 1.008 92 H 0.974 91 H 0.973 35 C 0.968 46 6 C 3.977 -- 9 N 0.992 52 C 0.973 56 C 0.970 47 C 0.957 47 6 C 3.986 -- 48 C 1.007 94 H 0.971 46 C 0.957 93 H 0.953 48 6 C 3.995 -- 47 C 1.007 49 C 1.005 96 H 0.973 95 H 0.970 49 6 C 3.992 -- 50 C 1.018 48 C 1.005 97 H 0.975 98 H 0.966 50 6 C 3.924 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.930 51 17 Cl 0.975 -- 50 C 0.930 52 6 C 3.994 -- 53 C 1.009 46 C 0.973 101 H 0.971 102 H 0.968 53 6 C 3.998 -- 52 C 1.009 54 C 1.004 104 H 0.980 103 H 0.969 54 6 C 3.997 -- 55 C 1.005 53 C 1.004 105 H 0.982 106 H 0.978 55 6 C 3.997 -- 56 C 1.008 54 C 1.005 107 H 0.978 108 H 0.975 56 6 C 3.989 -- 55 C 1.008 46 C 0.970 109 H 0.956 110 H 0.925 57 1 H 0.999 -- 25 C 0.972 58 1 H 0.997 -- 25 C 0.965 59 1 H 0.998 -- 26 C 0.968 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.994 -- 30 C 0.916 66 1 H 0.998 -- 30 C 0.957 67 1 H 0.996 -- 31 C 0.972 68 1 H 0.999 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.999 -- 32 C 0.973 71 1 H 0.998 -- 33 C 0.974 72 1 H 0.998 -- 33 C 0.976 73 1 H 0.999 -- 34 C 0.970 74 1 H 0.997 -- 34 C 0.952 75 1 H 0.998 -- 36 C 0.974 76 1 H 0.999 -- 36 C 0.968 77 1 H 0.998 -- 37 C 0.970 78 1 H 0.987 -- 37 C 0.867 79 1 H 0.997 -- 38 C 0.969 80 1 H 0.998 -- 38 C 0.972 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.994 -- 41 C 0.919 84 1 H 0.998 -- 41 C 0.975 85 1 H 0.999 -- 42 C 0.977 86 1 H 0.997 -- 42 C 0.950 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.977 89 1 H 0.999 -- 44 C 0.971 90 1 H 0.999 -- 44 C 0.977 91 1 H 0.999 -- 45 C 0.973 92 1 H 0.998 -- 45 C 0.974 93 1 H 0.998 -- 47 C 0.953 94 1 H 0.999 -- 47 C 0.971 95 1 H 0.998 -- 48 C 0.970 96 1 H 0.998 -- 48 C 0.973 97 1 H 0.997 -- 49 C 0.975 98 1 H 0.997 -- 49 C 0.966 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.971 102 1 H 0.997 -- 52 C 0.968 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.999 -- 55 C 0.978 108 1 H 0.997 -- 55 C 0.975 109 1 H 0.998 -- 56 C 0.956 110 1 H 0.993 -- 56 C 0.925 111 7 N 2.918 -- 112 H 0.943 113 H 0.933 8 Mo 0.855 112 1 H 0.976 -- 111 N 0.943 113 1 H 0.979 -- 111 N 0.933 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.334 1.913 -2.358 full: -0.357 0.987 -2.278 6.375 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 37.413 -10.863 -1.871 10.712 75.009 -35.542 q+dip: 30.208 1.433 8.799 7.379 66.662 -39.007 full: 29.218 0.858 10.381 8.342 65.274 -39.599 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 773.2785807 center of mass at/Å : -3.7133877 -4.3652767 4.6700546 moments of inertia/u·Å² : 0.8188947E+04 0.9850654E+04 0.1447281E+05 rotational constants/cm⁻¹ : 0.2058584E-02 0.1711321E-02 0.1164779E-02 * 109 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4528745 2 6 C 3 6 C 1.5258233 3 6 C 4 7 N 1.4523835 4 7 N 5 6 C 1.4503413 5 6 C 6 6 C 1.5246917 6 6 C 7 7 N 1.4542446 1 7 N 8 42 Mo 2.0333508 7 7 N 8 42 Mo 2.0476530 8 42 Mo 9 7 N 2.0616643 (max) 9 7 N 10 6 C 1.4449994 4 7 N 11 6 C 1.4535508 10 6 C 11 6 C 1.5342973 10 6 C 12 1 H 1.1067808 10 6 C 13 1 H 1.1026193 11 6 C 14 1 H 1.0924466 11 6 C 15 1 H 1.1028351 6 6 C 16 1 H 1.0999880 6 6 C 17 1 H 1.1058673 5 6 C 18 1 H 1.0914104 5 6 C 19 1 H 1.1027194 2 6 C 20 1 H 1.1008517 2 6 C 21 1 H 1.1031512 3 6 C 22 1 H 1.0887354 3 6 C 23 1 H 1.1018824 1 7 N 24 6 C 1.4639681 25 6 C 26 6 C 1.5280681 26 6 C 27 6 C 1.5300864 27 6 C 28 6 C 1.5186574 28 6 C 29 17 Cl 1.7946966 24 6 C 30 6 C 1.5341323 30 6 C 31 6 C 1.5261047 31 6 C 32 6 C 1.5249572 32 6 C 33 6 C 1.5245456 33 6 C 34 6 C 1.5273048 7 7 N 35 6 C 1.4627457 36 6 C 37 6 C 1.5229967 37 6 C 38 6 C 1.5298036 38 6 C 39 6 C 1.5207026 39 6 C 40 17 Cl 1.7941267 35 6 C 41 6 C 1.5383013 41 6 C 42 6 C 1.5246472 42 6 C 43 6 C 1.5226761 43 6 C 44 6 C 1.5227939 44 6 C 45 6 C 1.5260362 9 7 N 46 6 C 1.4642192 47 6 C 48 6 C 1.5268716 48 6 C 49 6 C 1.5296299 49 6 C 50 6 C 1.5190976 50 6 C 51 17 Cl 1.7947030 52 6 C 53 6 C 1.5243978 53 6 C 54 6 C 1.5321094 54 6 C 55 6 C 1.5312844 55 6 C 56 6 C 1.5261656 25 6 C 57 1 H 1.0916321 25 6 C 58 1 H 1.0889376 26 6 C 59 1 H 1.0905031 26 6 C 60 1 H 1.0901997 27 6 C 61 1 H 1.0922733 27 6 C 62 1 H 1.0927586 28 6 C 63 1 H 1.0893667 28 6 C 64 1 H 1.0896346 30 6 C 65 1 H 1.0917043 30 6 C 66 1 H 1.0916359 31 6 C 67 1 H 1.0911698 31 6 C 68 1 H 1.0928061 32 6 C 69 1 H 1.0925804 32 6 C 70 1 H 1.0909557 33 6 C 71 1 H 1.0917588 33 6 C 72 1 H 1.0934605 34 6 C 73 1 H 1.0929515 34 6 C 74 1 H 1.0962746 36 6 C 75 1 H 1.0909236 36 6 C 76 1 H 1.0935340 37 6 C 77 1 H 1.0921646 37 6 C 78 1 H 1.1113520 38 6 C 79 1 H 1.0908817 38 6 C 80 1 H 1.0924666 39 6 C 81 1 H 1.0884254 39 6 C 82 1 H 1.0894288 41 6 C 83 1 H 1.0910122 41 6 C 84 1 H 1.0927017 42 6 C 85 1 H 1.0926128 42 6 C 86 1 H 1.0918251 43 6 C 87 1 H 1.0924864 43 6 C 88 1 H 1.0931137 44 6 C 89 1 H 1.0916269 44 6 C 90 1 H 1.0932505 45 6 C 91 1 H 1.0907138 45 6 C 92 1 H 1.0931954 47 6 C 93 1 H 1.0921891 47 6 C 94 1 H 1.0940587 48 6 C 95 1 H 1.0904027 48 6 C 96 1 H 1.0906982 49 6 C 97 1 H 1.0920748 49 6 C 98 1 H 1.0930014 50 6 C 99 1 H 1.0896087 50 6 C 100 1 H 1.0895426 52 6 C 101 1 H 1.0895213 52 6 C 102 1 H 1.0895584 53 6 C 103 1 H 1.0913793 53 6 C 104 1 H 1.0926571 54 6 C 105 1 H 1.0925256 54 6 C 106 1 H 1.0901144 55 6 C 107 1 H 1.0922161 55 6 C 108 1 H 1.0908449 56 6 C 109 1 H 1.0892449 56 6 C 110 1 H 1.0964077 111 7 N 112 1 H 1.0121056 (min) 111 7 N 113 1 H 1.0139522 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0934493 1.1113520 1.0884254 6 C 6 C 26 1.5267763 1.5383013 1.5186574 1 H 7 N 2 1.0130289 1.0139522 1.0121056 6 C 7 N 9 1.4554808 1.4642192 1.4449994 6 C 17 Cl 3 1.7945088 1.7947030 1.7941267 7 N 42 Mo 3 2.0475560 2.0616643 2.0333508 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.24 13.42 19.18 21.84 27.06 32.44 eigval : 35.05 37.73 39.82 45.12 56.32 62.49 eigval : 66.82 78.47 80.50 82.15 88.55 89.67 eigval : 101.37 109.15 112.61 115.51 120.99 138.36 eigval : 142.09 144.29 152.60 154.77 162.11 166.98 eigval : 183.23 189.15 196.47 198.33 207.73 212.91 eigval : 221.21 225.86 230.56 241.63 242.12 248.89 eigval : 254.50 258.31 262.51 274.12 279.35 290.75 eigval : 298.49 302.94 315.11 317.01 325.11 337.75 eigval : 343.52 345.60 354.09 361.62 366.53 367.72 eigval : 373.59 385.94 392.03 412.12 413.88 428.81 eigval : 431.41 436.69 438.32 441.03 452.43 462.88 eigval : 467.82 485.63 497.52 502.70 522.88 524.14 eigval : 530.51 538.59 569.46 573.97 588.40 601.89 eigval : 626.53 634.56 645.49 665.31 672.25 735.37 eigval : 763.41 775.19 779.48 784.58 795.53 797.14 eigval : 800.01 808.25 812.70 821.79 829.31 842.45 eigval : 847.68 856.81 862.60 869.18 874.09 884.95 eigval : 887.22 890.57 901.91 906.66 912.04 922.76 eigval : 937.64 942.37 945.70 952.57 958.09 963.00 eigval : 965.83 968.62 971.15 978.79 980.92 984.36 eigval : 986.13 993.54 998.46 1005.43 1017.42 1018.27 eigval : 1039.58 1047.61 1048.79 1049.77 1054.79 1058.58 eigval : 1059.78 1067.62 1070.13 1076.03 1076.86 1078.17 eigval : 1088.78 1090.73 1091.14 1094.23 1101.63 1103.80 eigval : 1105.78 1106.79 1108.17 1111.81 1113.27 1115.88 eigval : 1118.41 1121.44 1123.81 1137.44 1145.32 1147.10 eigval : 1148.03 1155.24 1158.21 1159.07 1161.75 1162.63 eigval : 1165.56 1168.75 1175.70 1176.40 1178.27 1193.15 eigval : 1206.72 1208.35 1213.89 1217.23 1222.07 1228.95 eigval : 1230.43 1234.83 1235.59 1240.40 1243.86 1246.76 eigval : 1248.97 1250.08 1251.82 1252.87 1253.48 1254.86 eigval : 1256.62 1259.39 1260.43 1264.47 1268.80 1269.48 eigval : 1277.15 1278.25 1287.43 1289.17 1295.51 1298.77 eigval : 1308.02 1316.46 1324.77 1326.53 1330.05 1335.37 eigval : 1336.35 1336.87 1338.07 1339.27 1339.76 1341.35 eigval : 1342.70 1344.07 1345.67 1347.05 1347.48 1348.25 eigval : 1350.47 1351.94 1352.48 1357.67 1360.17 1362.43 eigval : 1364.54 1365.52 1367.47 1427.81 1427.93 1437.20 eigval : 1442.84 1448.29 1455.04 1456.76 1468.12 1470.34 eigval : 1470.68 1471.46 1474.04 1477.46 1481.37 1482.17 eigval : 1483.70 1484.66 1486.05 1487.60 1490.95 1493.39 eigval : 1496.27 1497.63 1498.05 1500.80 1503.09 1505.36 eigval : 1505.72 1509.47 1516.63 1526.90 1529.70 1538.37 eigval : 1601.37 2709.37 2751.07 2766.11 2793.81 2822.58 eigval : 2839.09 2841.41 2849.10 2854.88 2861.68 2915.58 eigval : 2920.34 2943.85 2945.03 2949.33 2950.86 2951.47 eigval : 2951.51 2954.15 2955.38 2955.49 2956.93 2960.62 eigval : 2960.72 2962.41 2963.01 2963.13 2964.85 2965.73 eigval : 2966.69 2966.82 2968.44 2972.06 2972.78 2973.40 eigval : 2974.85 2976.11 2977.36 2977.52 2977.72 2978.65 eigval : 2980.13 2980.69 2983.67 2983.87 2984.04 2984.79 eigval : 2985.58 2985.95 2987.50 2988.01 2988.31 2989.64 eigval : 2989.68 2991.60 2991.88 2992.66 2994.61 2997.08 eigval : 2997.54 3002.53 3003.08 3003.90 3011.82 3013.04 eigval : 3014.62 3377.06 3410.90 reduced masses (amu) 1: 21.60 2: 23.68 3: 21.31 4: 21.18 5: 20.33 6: 22.93 7: 24.11 8: 26.59 9: 25.69 10: 23.34 11: 23.71 12: 18.38 13: 20.39 14: 20.59 15: 16.23 16: 19.25 17: 15.85 18: 14.59 19: 19.44 20: 12.62 21: 17.76 22: 14.31 23: 12.32 24: 15.19 25: 17.27 26: 12.37 27: 16.37 28: 15.28 29: 12.56 30: 9.84 31: 17.66 32: 9.35 33: 8.23 34: 9.17 35: 9.28 36: 18.51 37: 15.66 38: 16.25 39: 23.75 40: 14.35 41: 14.84 42: 27.36 43: 19.71 44: 13.64 45: 14.66 46: 17.82 47: 15.54 48: 11.02 49: 11.45 50: 16.63 51: 12.52 52: 11.28 53: 9.60 54: 8.74 55: 8.46 56: 12.04 57: 13.58 58: 12.21 59: 17.17 60: 9.97 61: 12.26 62: 12.35 63: 12.40 64: 8.72 65: 10.66 66: 10.17 67: 9.06 68: 8.47 69: 8.99 70: 13.11 71: 11.15 72: 12.99 73: 14.91 74: 9.67 75: 10.31 76: 11.42 77: 9.69 78: 8.91 79: 9.50 80: 9.22 81: 9.90 82: 9.30 83: 9.93 84: 9.03 85: 7.78 86: 8.45 87: 8.80 88: 7.50 89: 8.26 90: 5.42 91: 8.59 92: 9.03 93: 9.10 94: 15.77 95: 15.76 96: 13.69 97: 9.08 98: 3.63 99: 3.16 100: 5.72 101: 5.78 102: 6.43 103: 6.43 104: 5.87 105: 5.27 106: 4.61 107: 4.09 108: 4.91 109: 5.41 110: 5.65 111: 5.85 112: 5.23 113: 5.85 114: 5.35 115: 5.30 116: 5.33 117: 7.85 118: 8.01 119: 8.43 120: 7.54 121: 7.31 122: 7.81 123: 5.44 124: 6.85 125: 7.19 126: 6.13 127: 7.28 128: 6.83 129: 7.17 130: 7.63 131: 7.73 132: 6.48 133: 6.99 134: 7.75 135: 8.04 136: 8.49 137: 8.28 138: 8.25 139: 7.70 140: 8.18 141: 7.68 142: 6.20 143: 5.85 144: 7.33 145: 7.01 146: 7.28 147: 6.83 148: 4.48 149: 6.25 150: 6.39 151: 7.67 152: 7.63 153: 6.33 154: 5.85 155: 6.74 156: 6.75 157: 7.28 158: 5.14 159: 6.94 160: 6.42 161: 6.85 162: 8.47 163: 8.17 164: 9.08 165: 7.81 166: 4.94 167: 8.41 168: 5.68 169: 6.51 170: 6.64 171: 6.69 172: 5.63 173: 5.55 174: 6.03 175: 7.72 176: 6.54 177: 4.88 178: 4.63 179: 6.99 180: 5.43 181: 3.51 182: 5.21 183: 5.11 184: 4.85 185: 4.33 186: 3.17 187: 4.14 188: 4.75 189: 3.24 190: 3.54 191: 4.02 192: 3.49 193: 3.55 194: 3.76 195: 3.93 196: 3.87 197: 3.18 198: 3.58 199: 4.53 200: 4.50 201: 4.59 202: 4.10 203: 3.70 204: 2.69 205: 3.40 206: 2.87 207: 3.46 208: 3.40 209: 3.90 210: 4.19 211: 5.20 212: 4.12 213: 4.48 214: 4.28 215: 4.19 216: 4.60 217: 4.59 218: 4.42 219: 4.37 220: 4.32 221: 4.23 222: 4.03 223: 4.38 224: 4.53 225: 4.42 226: 5.02 227: 4.39 228: 4.61 229: 5.02 230: 4.55 231: 4.70 232: 4.51 233: 4.71 234: 4.19 235: 4.72 236: 4.51 237: 4.61 238: 1.98 239: 1.99 240: 2.01 241: 1.94 242: 1.97 243: 1.95 244: 1.93 245: 1.94 246: 1.92 247: 1.88 248: 1.95 249: 1.88 250: 1.93 251: 1.91 252: 1.90 253: 1.89 254: 1.86 255: 1.91 256: 1.93 257: 1.93 258: 1.93 259: 1.95 260: 1.93 261: 1.92 262: 1.89 263: 1.91 264: 1.87 265: 1.94 266: 1.94 267: 1.86 268: 1.82 269: 1.80 270: 1.78 271: 2.05 272: 1.75 273: 1.89 274: 1.80 275: 1.89 276: 1.48 277: 1.72 278: 1.71 279: 1.64 280: 1.54 281: 1.56 282: 1.77 283: 1.81 284: 1.81 285: 1.85 286: 1.83 287: 1.81 288: 1.89 289: 1.86 290: 1.77 291: 1.75 292: 1.87 293: 1.87 294: 1.81 295: 1.85 296: 1.89 297: 1.85 298: 1.82 299: 1.84 300: 1.86 301: 1.75 302: 1.72 303: 1.80 304: 1.85 305: 1.73 306: 1.56 307: 1.63 308: 1.58 309: 1.64 310: 1.65 311: 1.64 312: 1.65 313: 1.58 314: 1.60 315: 1.61 316: 1.63 317: 1.53 318: 1.72 319: 1.77 320: 1.92 321: 1.59 322: 1.68 323: 1.64 324: 1.83 325: 1.84 326: 1.85 327: 1.88 328: 1.68 329: 1.63 330: 1.57 331: 1.69 332: 1.55 333: 1.77 334: 1.65 335: 1.70 336: 1.60 337: 1.53 338: 1.75 339: 1.85 IR intensities (km·mol⁻¹) 1: 0.01 2: 0.07 3: 0.12 4: 0.06 5: 0.15 6: 0.07 7: 0.96 8: 0.36 9: 0.76 10: 0.45 11: 0.77 12: 1.72 13: 1.08 14: 1.35 15: 0.65 16: 1.78 17: 3.27 18: 0.06 19: 1.03 20: 1.04 21: 2.53 22: 0.60 23: 0.15 24: 2.87 25: 0.74 26: 4.31 27: 0.70 28: 0.89 29: 0.75 30: 0.49 31: 0.19 32: 1.53 33: 3.35 34: 0.93 35: 1.19 36: 2.04 37: 1.67 38: 8.66 39: 4.10 40: 2.24 41: 1.52 42: 3.61 43: 8.53 44: 32.34 45: 0.98 46: 22.34 47: 1.98 48: 8.85 49: 2.18 50: 0.50 51: 2.48 52: 11.89 53: 10.54 54: 1.60 55: 3.08 56: 1.77 57: 10.88 58: 4.46 59: 97.18 60: 1.72 61: 21.37 62: 30.34 63: 18.37 64: 1.76 65: 13.50 66: 3.45 67: 4.89 68: 3.77 69: 2.71 70:108.26 71: 23.35 72: 36.11 73: 37.15 74: 57.54 75: 19.61 76: 19.18 77: 4.21 78: 2.14 79: 14.35 80: 2.37 81: 14.31 82: 4.75 83: 4.53 84: 16.45 85: 13.01 86: 11.32 87: 39.85 88: 9.22 89: 28.90 90: 46.52 91: 0.50 92: 4.70 93: 0.42 94: 1.06 95: 1.04 96: 0.88 97: 3.03 98: 7.80 99: 4.18 100: 14.85 101: 7.66 102: 11.46 103: 5.29 104: 24.29 105: 9.99 106: 4.49 107: 8.54 108: 4.09 109: 1.58 110: 12.32 111: 9.51 112: 1.33 113: 4.71 114: 1.23 115: 3.07 116: 3.06 117: 0.39 118: 4.62 119: 1.32 120: 22.59 121: 26.45 122: 0.74 123: 7.41 124: 19.51 125: 9.72 126: 19.79 127: 11.99 128: 14.06 129: 17.24 130: 20.49 131: 48.19 132: 1.80 133: 13.27 134: 69.65 135: 14.12 136: 21.47 137: 5.98 138: 9.07 139: 8.77 140: 2.86 141: 6.97 142: 1.36 143: 4.07 144: 13.30 145: 3.60 146: 25.26 147: 15.37 148: 2.51 149: 1.19 150: 5.79 151: 7.15 152: 1.81 153: 2.20 154: 1.00 155: 9.34 156: 7.05 157: 5.63 158: 6.01 159: 3.68 160: 7.46 161: 1.07 162: 24.53 163: 4.26 164: 41.10 165: 8.92 166: 7.74 167: 45.94 168: 12.86 169: 16.52 170: 8.16 171: 15.30 172: 2.28 173: 7.78 174: 20.47 175: 5.46 176: 31.51 177: 11.87 178: 21.73 179: 18.05 180: 13.95 181: 0.29 182: 8.68 183: 5.93 184: 14.70 185: 11.76 186: 11.78 187: 7.43 188: 4.43 189: 2.88 190: 0.69 191: 17.88 192: 15.69 193: 6.05 194: 11.83 195: 9.70 196: 6.28 197: 2.98 198: 12.03 199: 6.72 200: 7.93 201: 2.49 202: 8.58 203: 9.44 204: 16.01 205: 3.14 206: 13.46 207: 5.14 208: 1.41 209: 14.18 210: 29.42 211: 4.76 212: 14.13 213: 4.74 214: 7.83 215: 3.88 216: 16.53 217: 19.13 218: 16.22 219: 8.93 220: 0.81 221: 0.71 222: 8.16 223: 6.03 224: 12.54 225: 6.68 226: 2.68 227: 3.33 228: 0.80 229: 4.63 230: 4.52 231: 4.98 232: 6.29 233: 3.24 234: 11.38 235: 0.66 236: 6.38 237: 4.90 238: 2.18 239: 2.71 240: 0.89 241: 12.03 242: 1.70 243: 0.33 244: 0.74 245: 1.89 246: 1.79 247: 0.77 248: 1.22 249: 4.19 250: 2.88 251: 0.47 252: 4.52 253: 0.58 254: 0.99 255: 1.21 256: 1.11 257: 2.19 258: 5.01 259: 2.46 260: 1.08 261: 0.32 262: 1.60 263: 1.72 264: 1.50 265: 4.79 266: 5.54 267: 7.85 268: 6.91 269: 5.93 270: 3.64 271: 10.39 272: 22.15 273:114.04 274:122.36 275: 65.67 276:158.89 277: 29.78 278:173.13 279:132.11 280:323.08 281:204.74 282: 28.29 283: 58.48 284: 61.31 285: 48.54 286: 40.98 287: 36.35 288: 27.19 289: 47.54 290: 50.82 291:149.32 292: 60.24 293: 22.71 294: 69.38 295: 32.42 296: 35.99 297:110.18 298: 12.77 299: 63.60 300: 41.09 301: 9.78 302: 23.04 303:120.37 304: 44.08 305: 92.40 306:137.65 307: 41.95 308: 72.08 309: 16.47 310: 80.00 311: 27.85 312: 19.70 313:165.20 314: 3.94 315: 44.68 316:165.28 317: 5.36 318: 25.12 319: 24.68 320: 22.74 321:185.78 322: 42.18 323: 76.41 324: 74.36 325: 7.86 326: 96.85 327: 67.95 328: 14.38 329: 75.94 330:141.27 331: 92.39 332: 21.23 333: 37.17 334: 56.08 335: 18.68 336:191.96 337: 78.02 338: 18.03 339: 14.85 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 333 : : # 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 7.24 -2.58017 ( 0.04%) -1.62912 ( 99.96%) -1.62954 2 13.42 -2.21421 ( 0.52%) -1.44614 ( 99.48%) -1.45010 3 19.18 -2.00289 ( 2.12%) -1.34043 ( 97.88%) -1.35446 4 21.84 -1.92577 ( 3.52%) -1.30184 ( 96.48%) -1.32377 5 27.06 -1.79899 ( 7.90%) -1.23838 ( 92.10%) -1.28269 6 32.44 -1.69182 ( 15.05%) -1.18471 ( 84.95%) -1.26103 7 35.05 -1.64598 ( 19.46%) -1.16174 ( 80.54%) -1.25597 8 37.73 -1.60246 ( 24.49%) -1.13992 ( 75.51%) -1.25321 9 39.82 -1.57065 ( 28.69%) -1.12397 ( 71.31%) -1.25212 10 45.12 -1.49690 ( 39.87%) -1.08697 ( 60.13%) -1.25041 11 56.32 -1.36618 ( 61.68%) -1.02129 ( 38.32%) -1.23402 12 62.49 -1.30498 ( 70.93%) -0.99048 ( 29.07%) -1.21356 13 66.82 -1.26563 ( 76.13%) -0.97064 ( 23.87%) -1.19522 14 78.47 -1.17133 ( 85.85%) -0.92301 ( 14.15%) -1.13620 15 80.50 -1.15642 ( 87.04%) -0.91546 ( 12.96%) -1.12520 16 82.15 -1.14454 ( 87.93%) -0.90945 ( 12.07%) -1.11617 17 88.55 -1.10073 ( 90.77%) -0.88723 ( 9.23%) -1.08103 18 89.67 -1.09336 ( 91.19%) -0.88349 ( 8.81%) -1.07487 19 101.37 -1.02200 ( 94.41%) -0.84718 ( 5.59%) -1.01223 20 109.15 -0.97910 ( 95.78%) -0.82526 ( 4.22%) -0.97261 21 112.61 -0.96107 ( 96.26%) -0.81603 ( 3.74%) -0.95564 22 115.51 -0.94638 ( 96.61%) -0.80850 ( 3.39%) -0.94170 23 120.99 -0.91966 ( 97.17%) -0.79477 ( 2.83%) -0.91612 24 138.36 -0.84270 ( 98.32%) -0.75502 ( 1.68%) -0.84123 25 142.09 -0.82751 ( 98.49%) -0.74713 ( 1.51%) -0.82630 26 144.29 -0.81877 ( 98.58%) -0.74259 ( 1.42%) -0.81769 27 152.60 -0.78698 ( 98.86%) -0.72600 ( 1.14%) -0.78628 28 154.77 -0.77900 ( 98.92%) -0.72183 ( 1.08%) -0.77839 29 162.11 -0.75283 ( 99.10%) -0.70809 ( 0.90%) -0.75243 30 166.98 -0.73618 ( 99.20%) -0.69932 ( 0.80%) -0.73588 31 183.23 -0.68432 ( 99.45%) -0.67181 ( 0.55%) -0.68425 32 189.15 -0.66670 ( 99.51%) -0.66239 ( 0.49%) -0.66668 33 196.47 -0.64578 ( 99.58%) -0.65115 ( 0.42%) -0.64580 34 198.33 -0.64059 ( 99.60%) -0.64835 ( 0.40%) -0.64062 35 207.73 -0.61523 ( 99.67%) -0.63463 ( 0.33%) -0.61530 36 212.91 -0.60184 ( 99.70%) -0.62734 ( 0.30%) -0.60192 37 221.21 -0.58114 ( 99.74%) -0.61601 ( 0.26%) -0.58123 38 225.86 -0.56994 ( 99.76%) -0.60984 ( 0.24%) -0.57003 39 230.56 -0.55891 ( 99.78%) -0.60375 ( 0.22%) -0.55901 40 241.63 -0.53393 ( 99.82%) -0.58985 ( 0.18%) -0.53403 41 242.12 -0.53287 ( 99.82%) -0.58926 ( 0.18%) -0.53297 42 248.89 -0.51830 ( 99.84%) -0.58108 ( 0.16%) -0.51841 43 254.50 -0.50661 ( 99.85%) -0.57447 ( 0.15%) -0.50671 44 258.31 -0.49886 ( 99.86%) -0.57008 ( 0.14%) -0.49896 45 262.51 -0.49046 ( 99.87%) -0.56530 ( 0.13%) -0.49056 46 274.12 -0.46812 ( 99.89%) -0.55248 ( 0.11%) -0.46822 47 279.35 -0.45844 ( 99.90%) -0.54688 ( 0.10%) -0.45854 48 290.75 -0.43815 ( 99.91%) -0.53503 ( 0.09%) -0.43824 49 298.49 -0.42497 ( 99.92%) -0.52725 ( 0.08%) -0.42505 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.333E+24 29949.145 180.374 189.045 ROT 0.825E+08 888.752 2.981 39.206 INT 0.275E+32 30837.897 183.355 228.251 TR 0.208E+29 1481.254 4.968 45.794 TOT 32319.1511 188.3230 274.0454 1146.6058 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.515038E-01 0.104618E+01 0.130208E+00 0.915970E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.408654652312 Eh :: ::.................................................:: :: total energy -142.324624534066 Eh :: :: zero point energy 0.994673825804 Eh :: :: G(RRHO) w/o ZPVE -0.078703944051 Eh :: :: G(RRHO) contrib. 0.915969881753 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.324624534066 Eh | | TOTAL ENTHALPY -141.278446862643 Eh | | TOTAL FREE ENERGY -141.408654652312 Eh | | GRADIENT NORM 0.000448819330 Eh/α | | HOMO-LUMO GAP 1.486080648759 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:36.198 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 43.009 sec * cpu-time: 0 d, 0 h, 8 min, 18.132 sec * ratio c/w: 11.582 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.413 sec * cpu-time: 0 d, 0 h, 0 min, 4.874 sec * ratio c/w: 11.793 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.562 sec * cpu-time: 0 d, 0 h, 1 min, 51.744 sec * ratio c/w: 11.686 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 32.680 sec * cpu-time: 0 d, 0 h, 6 min, 18.727 sec * ratio c/w: 11.589 speedup