----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:59.464 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node312 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 186 : : # electrons 312 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -168.1169777 -0.168117E+03 0.394E-05 0.68 0.0 T 2 -168.1169777 -0.773070E-11 0.311E-05 0.68 287.8 T 3 -168.1169777 -0.299565E-10 0.252E-05 0.68 354.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6642048 -18.0739 ... ... ... ... 151 2.0000 -0.3762978 -10.2396 152 2.0000 -0.3395970 -9.2409 153 2.0000 -0.3356071 -9.1323 154 2.0000 -0.3324454 -9.0463 155 2.0000 -0.3158541 -8.5948 156 1.0000 -0.2626819 -7.1479 157 1.0000 -0.2480428 -6.7496 (HOMO) 158 0.0000 -0.2232035 -6.0737 (LUMO) 159 0.0000 -0.2230349 -6.0691 160 0.0000 -0.2226668 -6.0591 161 0.0000 -0.2219284 -6.0390 162 0.0000 -0.2217811 -6.0350 ... ... ... ... 310 1.7692468 48.1437 ------------------------------------------------------------- HL-Gap 0.0248393 Eh 0.6759 eV Fermi-level -0.2627043 Eh -7.1485 eV transition dipole moment (au) for excitation: 156 157 X Y Z -0.0344 -0.0443 0.0632 total (au/Debye): 0.085 0.215 dE (eV) : 0.398 oscillator strength : 0.98558E-04 SCC (total) 0 d, 0 h, 0 min, 0.272 sec SCC setup ... 0 min, 0.005 sec ( 1.817%) Dispersion ... 0 min, 0.006 sec ( 2.030%) classical contributions ... 0 min, 0.001 sec ( 0.186%) integral evaluation ... 0 min, 0.020 sec ( 7.444%) iterations ... 0 min, 0.066 sec ( 24.334%) molecular gradient ... 0 min, 0.107 sec ( 39.466%) printout ... 0 min, 0.067 sec ( 24.702%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.580447132220 Eh :: :: total w/o Gsasa/hb -165.524240135269 Eh :: :: gradient norm 0.078126868964 Eh/a0 :: :: HOMO-LUMO gap 0.675911357119 eV :: ::.................................................:: :: SCC energy -168.116977696043 Eh :: :: -> isotropic ES 0.089704755437 Eh :: :: -> anisotropic ES 0.035732571661 Eh :: :: -> anisotropic XC 0.108114060083 Eh :: :: -> dispersion -0.170408658260 Eh :: :: -> Gsolv -0.062776756176 Eh :: :: -> Gelec -0.006569759224 Eh :: :: -> Gsasa -0.060730876824 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.530188023070 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000270 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : 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 1.0022480964936079E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010056 0.010120 0.010168 0.010237 0.010270 0.010381 0.010427 0.010478 0.010546 0.010631 Highest eigenvalues 1.931427 1.932291 1.933141 1.945882 1.947540 1.947988 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.1169777 -0.168117E+03 0.191E-05 0.68 0.0 T 2 -168.1169777 0.170530E-11 0.297E-05 0.68 301.0 T 3 -168.1169777 -0.109992E-10 0.677E-06 0.68 1321.4 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.106 sec * total energy : -165.5804471 Eh change -0.5513812E-11 Eh gradient norm : 0.0781269 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3506475 α lambda -0.1888318E-01 maximum displ.: 0.0909886 α in ANC's #89, #220, #213, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.2558125 -0.168256E+03 0.162E-01 0.74 0.0 T 2 -168.2558305 -0.179855E-04 0.165E-01 0.78 1.0 T 3 -168.2559912 -0.160692E-03 0.885E-02 0.76 1.0 T 4 -168.2559488 0.423581E-04 0.394E-02 0.75 1.0 T 5 -168.2560120 -0.631790E-04 0.159E-02 0.77 1.0 T 6 -168.2560126 -0.534957E-06 0.786E-03 0.77 1.1 T 7 -168.2560133 -0.721813E-06 0.391E-03 0.76 2.3 T 8 -168.2560136 -0.333072E-06 0.167E-03 0.76 5.4 T 9 -168.2560136 -0.242002E-07 0.761E-04 0.76 11.7 T 10 -168.2560136 -0.741841E-08 0.208E-04 0.76 42.9 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.106 sec * total energy : -165.5928092 Eh change -0.1236212E-01 Eh gradient norm : 0.0270016 Eh/α predicted -0.1060333E-01 ( -14.23%) displ. norm : 0.3119861 α lambda -0.4027829E-02 maximum displ.: 0.0820834 α in ANC's #45, #40, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.3170009 -0.168317E+03 0.751E-02 0.75 0.0 T 2 -168.3170392 -0.382988E-04 0.784E-02 0.77 1.0 T 3 -168.3170708 -0.315926E-04 0.394E-02 0.76 1.0 T 4 -168.3170688 0.200167E-05 0.147E-02 0.76 1.0 T 5 -168.3170724 -0.362810E-05 0.105E-02 0.77 1.0 T 6 -168.3170746 -0.214015E-05 0.303E-03 0.76 3.0 T 7 -168.3170746 -0.477445E-07 0.141E-03 0.76 6.3 T 8 -168.3170747 -0.953347E-07 0.821E-04 0.76 10.9 T 9 -168.3170747 -0.559646E-08 0.544E-04 0.76 16.4 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.107 sec * total energy : -165.5951639 Eh change -0.2354681E-02 Eh gradient norm : 0.0076257 Eh/α predicted -0.2212283E-02 ( -6.05%) displ. norm : 0.2061850 α lambda -0.6845513E-03 maximum displ.: 0.0579084 α in ANC's #26, #45, #40, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.3226027 -0.168323E+03 0.475E-02 0.75 0.0 T 2 -168.3225955 0.729659E-05 0.628E-02 0.76 1.0 T 3 -168.3226154 -0.199925E-04 0.196E-02 0.76 1.0 T 4 -168.3226129 0.253117E-05 0.968E-03 0.75 1.0 T 5 -168.3226161 -0.316128E-05 0.404E-03 0.76 2.2 T 6 -168.3226161 -0.102133E-07 0.210E-03 0.76 4.3 T 7 -168.3226161 -0.653886E-07 0.948E-04 0.75 9.4 T 8 -168.3226162 -0.346532E-07 0.592E-04 0.76 15.1 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.107 sec * total energy : -165.5956347 Eh change -0.4707393E-03 Eh gradient norm : 0.0043095 Eh/α predicted -0.3568350E-03 ( -24.20%) displ. norm : 0.2468413 α lambda -0.4191147E-03 maximum displ.: 0.0788835 α in ANC's #6, #26, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.3208974 -0.168321E+03 0.415E-02 0.73 0.0 T 2 -168.3208961 0.131813E-05 0.511E-02 0.74 1.0 T 3 -168.3209058 -0.973932E-05 0.177E-02 0.74 1.0 T 4 -168.3209058 -0.531119E-07 0.759E-03 0.74 1.2 T 5 -168.3209063 -0.415804E-06 0.448E-03 0.74 2.0 T 6 -168.3209064 -0.145794E-06 0.886E-04 0.74 10.1 T 7 -168.3209064 -0.551489E-08 0.625E-04 0.74 14.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.107 sec * total energy : -165.5959136 Eh change -0.2788999E-03 Eh gradient norm : 0.0034392 Eh/α predicted -0.2223266E-03 ( -20.28%) displ. norm : 0.2219852 α lambda -0.2176429E-03 maximum displ.: 0.0884283 α in ANC's #6, #11, #26, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.3183369 -0.168318E+03 0.309E-02 0.73 0.0 T 2 -168.3183343 0.257053E-05 0.381E-02 0.73 1.0 T 3 -168.3183406 -0.626924E-05 0.137E-02 0.73 1.0 T 4 -168.3183405 0.660895E-07 0.670E-03 0.73 1.3 T 5 -168.3183409 -0.342120E-06 0.348E-03 0.73 2.6 T 6 -168.3183410 -0.828473E-07 0.498E-04 0.73 18.0 T 7 -168.3183410 -0.546237E-09 0.472E-04 0.73 18.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -165.5960765 Eh change -0.1629609E-03 Eh gradient norm : 0.0031836 Eh/α predicted -0.1141842E-03 ( -29.93%) displ. norm : 0.2735334 α lambda -0.2113451E-03 maximum displ.: 0.1208896 α in ANC's #6, #11, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.3171191 -0.168317E+03 0.326E-02 0.73 0.0 T 2 -168.3171184 0.655468E-06 0.333E-02 0.72 1.0 T 3 -168.3171221 -0.372847E-05 0.179E-02 0.72 1.0 T 4 -168.3171225 -0.410150E-06 0.666E-03 0.72 1.3 T 5 -168.3171229 -0.317097E-06 0.362E-03 0.72 2.5 T 6 -168.3171230 -0.868147E-07 0.554E-04 0.72 16.1 T 7 -168.3171230 0.446789E-10 0.577E-04 0.72 15.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.107 sec * total energy : -165.5962364 Eh change -0.1598915E-03 Eh gradient norm : 0.0028044 Eh/α predicted -0.1135797E-03 ( -28.96%) displ. norm : 0.2955971 α lambda -0.1849852E-03 maximum displ.: 0.1398750 α in ANC's #6, #11, #21, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.3177863 -0.168318E+03 0.315E-02 0.73 0.0 T 2 -168.3177866 -0.320118E-06 0.259E-02 0.72 1.0 T 3 -168.3177874 -0.708624E-06 0.216E-02 0.72 1.0 T 4 -168.3177888 -0.143604E-05 0.609E-03 0.72 1.5 T 5 -168.3177891 -0.324103E-06 0.319E-03 0.72 2.8 T 6 -168.3177892 -0.594268E-07 0.543E-04 0.72 16.5 T 7 -168.3177892 0.853788E-09 0.544E-04 0.72 16.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.107 sec * total energy : -165.5963807 Eh change -0.1443003E-03 Eh gradient norm : 0.0027683 Eh/α predicted -0.1005750E-03 ( -30.30%) displ. norm : 0.3340962 α lambda -0.1805754E-03 maximum displ.: 0.1640737 α in ANC's #6, #11, #21, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.3194497 -0.168319E+03 0.331E-02 0.73 0.0 T 2 -168.3194501 -0.450227E-06 0.226E-02 0.73 1.0 T 3 -168.3194471 0.303932E-05 0.285E-02 0.72 1.0 T 4 -168.3194511 -0.399022E-05 0.461E-03 0.73 1.9 T 5 -168.3194513 -0.279329E-06 0.251E-03 0.73 3.6 T 6 -168.3194514 -0.323160E-07 0.556E-04 0.73 16.1 T 7 -168.3194514 0.260781E-08 0.553E-04 0.73 16.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.109 sec * total energy : -165.5965239 Eh change -0.1431989E-03 Eh gradient norm : 0.0026931 Eh/α predicted -0.1003667E-03 ( -29.91%) displ. norm : 0.3682756 α lambda -0.1747562E-03 maximum displ.: 0.1851215 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.3211697 -0.168321E+03 0.362E-02 0.73 0.0 T 2 -168.3211699 -0.208154E-06 0.229E-02 0.73 1.0 T 3 -168.3211634 0.644405E-05 0.336E-02 0.73 1.0 T 4 -168.3211703 -0.684143E-05 0.383E-03 0.73 2.3 T 5 -168.3211708 -0.545982E-06 0.201E-03 0.73 4.5 T 6 -168.3211708 -0.165410E-07 0.500E-04 0.73 17.9 T 7 -168.3211708 -0.284467E-08 0.386E-04 0.73 23.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.109 sec * total energy : -165.5966592 Eh change -0.1352838E-03 Eh gradient norm : 0.0023669 Eh/α predicted -0.9923027E-04 ( -26.65%) displ. norm : 0.3405577 α lambda -0.1350867E-03 maximum displ.: 0.1759527 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.3221162 -0.168322E+03 0.340E-02 0.73 0.0 T 2 -168.3221164 -0.271393E-06 0.213E-02 0.73 1.0 T 3 -168.3221122 0.422565E-05 0.278E-02 0.73 1.0 T 4 -168.3221168 -0.456994E-05 0.350E-03 0.73 2.6 T 5 -168.3221172 -0.436058E-06 0.177E-03 0.73 5.1 T 6 -168.3221172 -0.232459E-07 0.417E-04 0.73 21.5 T 7 -168.3221172 -0.772297E-08 0.231E-04 0.73 38.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.108 sec * total energy : -165.5967607 Eh change -0.1014798E-03 Eh gradient norm : 0.0020105 Eh/α predicted -0.7537758E-04 ( -25.72%) displ. norm : 0.2695245 α lambda -0.8900114E-04 maximum displ.: 0.1440346 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.3224070 -0.168322E+03 0.275E-02 0.73 0.0 T 2 -168.3224072 -0.165621E-06 0.182E-02 0.73 1.0 T 3 -168.3224055 0.167574E-05 0.217E-02 0.73 1.0 T 4 -168.3224076 -0.208688E-05 0.319E-03 0.73 2.8 T 5 -168.3224079 -0.287194E-06 0.116E-03 0.73 7.7 T 6 -168.3224079 -0.207926E-07 0.348E-04 0.73 25.7 T 7 -168.3224079 -0.899291E-09 0.247E-04 0.73 36.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.111 sec * total energy : -165.5968275 Eh change -0.6681737E-04 Eh gradient norm : 0.0017652 Eh/α predicted -0.4773352E-04 ( -28.56%) displ. norm : 0.3201456 α lambda -0.6465392E-04 maximum displ.: 0.1752171 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.3221114 -0.168322E+03 0.329E-02 0.72 0.0 T 2 -168.3221115 -0.135604E-06 0.229E-02 0.72 1.0 T 3 -168.3221100 0.148485E-05 0.250E-02 0.72 1.0 T 4 -168.3221124 -0.241214E-05 0.343E-03 0.72 2.6 T 5 -168.3221127 -0.287868E-06 0.123E-03 0.72 7.2 T 6 -168.3221127 -0.174663E-07 0.574E-04 0.72 15.6 T 7 -168.3221127 0.509942E-08 0.459E-04 0.72 19.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.110 sec * total energy : -165.5968915 Eh change -0.6396623E-04 Eh gradient norm : 0.0018549 Eh/α predicted -0.3380091E-04 ( -47.16%) displ. norm : 0.1788199 α lambda -0.4013937E-04 maximum displ.: 0.0962686 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.3220428 -0.168322E+03 0.174E-02 0.72 0.0 T 2 -168.3220428 -0.152086E-07 0.138E-02 0.72 1.0 T 3 -168.3220429 -0.133376E-06 0.117E-02 0.72 1.0 T 4 -168.3220433 -0.348067E-06 0.184E-03 0.72 4.9 T 5 -168.3220433 -0.460444E-07 0.140E-03 0.72 6.4 T 6 -168.3220434 -0.123531E-07 0.313E-04 0.72 28.5 T 7 -168.3220434 0.350354E-09 0.368E-04 0.72 24.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.109 sec * total energy : -165.5969413 Eh change -0.4982123E-04 Eh gradient norm : 0.0014842 Eh/α predicted -0.2035655E-04 ( -59.14%) displ. norm : 0.3117690 α lambda -0.6883595E-04 maximum displ.: 0.1570780 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.3217266 -0.168322E+03 0.282E-02 0.72 0.0 T 2 -168.3217268 -0.192470E-06 0.216E-02 0.71 1.0 T 3 -168.3217269 -0.158204E-06 0.193E-02 0.72 1.0 T 4 -168.3217282 -0.131570E-05 0.386E-03 0.72 2.3 T 5 -168.3217285 -0.285598E-06 0.259E-03 0.71 3.5 T 6 -168.3217286 -0.504378E-07 0.561E-04 0.71 15.9 T 7 -168.3217286 -0.776907E-08 0.359E-04 0.71 24.9 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.109 sec * total energy : -165.5970163 Eh change -0.7499147E-04 Eh gradient norm : 0.0015859 Eh/α predicted -0.3590934E-04 ( -52.12%) displ. norm : 0.3209939 α lambda -0.5145093E-04 maximum displ.: 0.1669561 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.3217529 -0.168322E+03 0.289E-02 0.71 0.0 T 2 -168.3217522 0.694757E-06 0.268E-02 0.71 1.0 T 3 -168.3217538 -0.162884E-05 0.169E-02 0.71 1.0 T 4 -168.3217542 -0.414497E-06 0.452E-03 0.71 2.0 T 5 -168.3217545 -0.246501E-06 0.175E-03 0.71 5.1 T 6 -168.3217545 -0.215103E-07 0.506E-04 0.71 17.7 T 7 -168.3217545 -0.327316E-08 0.441E-04 0.71 20.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.108 sec * total energy : -165.5970723 Eh change -0.5603430E-04 Eh gradient norm : 0.0020225 Eh/α predicted -0.2690837E-04 ( -51.98%) displ. norm : 0.2428195 α lambda -0.5366333E-04 maximum displ.: 0.1281938 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.3216688 -0.168322E+03 0.205E-02 0.71 0.0 T 2 -168.3216684 0.419636E-06 0.163E-02 0.71 1.0 T 3 -168.3216685 -0.113616E-06 0.143E-02 0.71 1.0 T 4 -168.3216693 -0.783674E-06 0.285E-03 0.71 3.1 T 5 -168.3216695 -0.159461E-06 0.924E-04 0.71 9.7 T 6 -168.3216695 -0.489263E-08 0.332E-04 0.71 26.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.109 sec * total energy : -165.5971162 Eh change -0.4392876E-04 Eh gradient norm : 0.0016496 Eh/α predicted -0.2841486E-04 ( -35.32%) displ. norm : 0.5377548 α lambda -0.7540282E-04 maximum displ.: 0.2842956 α in ANC's #6, #4, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.3217827 -0.168322E+03 0.434E-02 0.71 0.0 T 2 -168.3217830 -0.345592E-06 0.277E-02 0.71 1.0 T 3 -168.3217774 0.562384E-05 0.344E-02 0.71 1.0 T 4 -168.3217840 -0.658608E-05 0.404E-03 0.71 2.2 T 5 -168.3217842 -0.218769E-06 0.194E-03 0.71 4.6 T 6 -168.3217842 -0.258184E-07 0.597E-04 0.71 15.0 T 7 -168.3217842 0.609964E-08 0.661E-04 0.71 13.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.110 sec * total energy : -165.5971942 Eh change -0.7797800E-04 Eh gradient norm : 0.0013348 Eh/α predicted -0.4255032E-04 ( -45.43%) displ. norm : 0.3563676 α lambda -0.4283949E-04 maximum displ.: 0.1918734 α in ANC's #6, #4, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.3219174 -0.168322E+03 0.300E-02 0.71 0.0 T 2 -168.3219173 0.556721E-07 0.207E-02 0.71 1.0 T 3 -168.3219155 0.180653E-05 0.263E-02 0.71 1.0 T 4 -168.3219179 -0.235635E-05 0.317E-03 0.71 2.8 T 5 -168.3219180 -0.152419E-06 0.144E-03 0.71 6.2 T 6 -168.3219180 -0.117229E-07 0.428E-04 0.71 20.9 T 7 -168.3219180 0.757893E-09 0.317E-04 0.71 28.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.110 sec * total energy : -165.5972455 Eh change -0.5132575E-04 Eh gradient norm : 0.0011522 Eh/α predicted -0.2262993E-04 ( -55.91%) displ. norm : 0.4329475 α lambda -0.5525856E-04 maximum displ.: 0.2272124 α in ANC's #6, #4, #19, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.3222559 -0.168322E+03 0.382E-02 0.71 0.0 T 2 -168.3222556 0.305460E-06 0.287E-02 0.71 1.0 T 3 -168.3222546 0.910815E-06 0.298E-02 0.71 1.0 T 4 -168.3222570 -0.232211E-05 0.490E-03 0.71 1.8 T 5 -168.3222575 -0.543012E-06 0.266E-03 0.71 3.4 T 6 -168.3222575 -0.269103E-07 0.611E-04 0.71 14.6 T 7 -168.3222576 -0.120139E-07 0.340E-04 0.71 26.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.109 sec * total energy : -165.5973063 Eh change -0.6073760E-04 Eh gradient norm : 0.0016121 Eh/α predicted -0.2993580E-04 ( -50.71%) displ. norm : 0.3684119 α lambda -0.4015139E-04 maximum displ.: 0.1871566 α in ANC's #6, #4, #19, ... * RMSD in coord.: 0.4219873 α energy gain -0.1685915E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020194244296905E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010033 0.010054 0.010130 0.010187 0.010255 0.010281 0.010400 0.010452 0.010502 0.010575 0.010677 Highest eigenvalues 2.019933 2.020348 2.022073 2.030237 2.032573 2.033070 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.3219588 -0.168322E+03 0.350E-02 0.70 0.0 T 2 -168.3219577 0.112021E-05 0.316E-02 0.71 1.0 T 3 -168.3219594 -0.174928E-05 0.216E-02 0.70 1.0 T 4 -168.3219599 -0.467313E-06 0.425E-03 0.70 2.1 T 5 -168.3219604 -0.508458E-06 0.215E-03 0.71 4.2 T 6 -168.3219604 -0.200696E-07 0.460E-04 0.71 19.5 T 7 -168.3219604 -0.104055E-07 0.271E-04 0.71 33.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.109 sec * total energy : -165.5973464 Eh change -0.4008330E-04 Eh gradient norm : 0.0015162 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0411661 α lambda -0.2351092E-05 maximum displ.: 0.0138480 α in ANC's #13, #29, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.3226619 -0.168323E+03 0.100E-02 0.71 0.0 T 2 -168.3226616 0.384455E-06 0.131E-02 0.71 1.0 T 3 -168.3226622 -0.655035E-06 0.429E-03 0.71 2.1 T 4 -168.3226622 0.171002E-08 0.121E-03 0.71 7.4 T 5 -168.3226622 -0.266070E-07 0.731E-04 0.71 12.2 T 6 -168.3226622 -0.173921E-08 0.205E-04 0.71 43.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.109 sec * total energy : -165.5973624 Eh change -0.1600086E-04 Eh gradient norm : 0.0006492 Eh/α predicted -0.7496709E-05 ( -53.15%) displ. norm : 0.1036549 α lambda -0.2169024E-04 maximum displ.: 0.0384068 α in ANC's #13, #18, #29, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.3230958 -0.168323E+03 0.179E-02 0.71 0.0 T 2 -168.3230949 0.904736E-06 0.220E-02 0.71 1.0 T 3 -168.3230964 -0.148634E-05 0.866E-03 0.71 1.0 T 4 -168.3230964 -0.196038E-07 0.256E-03 0.71 3.5 T 5 -168.3230965 -0.661924E-07 0.120E-03 0.71 7.5 T 6 -168.3230965 -0.981393E-08 0.216E-04 0.71 41.3 T 7 -168.3230965 0.412996E-09 0.249E-04 0.71 35.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.109 sec * total energy : -165.5973843 Eh change -0.2194564E-04 Eh gradient norm : 0.0012736 Eh/α predicted -0.1089880E-04 ( -50.34%) displ. norm : 0.1201834 α lambda -0.1584206E-04 maximum displ.: 0.0482378 α in ANC's #18, #13, #29, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.3225419 -0.168323E+03 0.221E-02 0.71 0.0 T 2 -168.3225400 0.187483E-05 0.294E-02 0.71 1.0 T 3 -168.3225427 -0.270524E-05 0.983E-03 0.71 1.0 T 4 -168.3225427 0.520943E-07 0.414E-03 0.71 2.2 T 5 -168.3225428 -0.145924E-06 0.828E-04 0.71 10.8 T 6 -168.3225428 -0.961106E-08 0.359E-04 0.71 24.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.108 sec * total energy : -165.5974015 Eh change -0.1714708E-04 Eh gradient norm : 0.0011697 Eh/α predicted -0.7972876E-05 ( -53.50%) displ. norm : 0.1514752 α lambda -0.1692313E-04 maximum displ.: 0.0661600 α in ANC's #18, #13, #29, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.3223247 -0.168322E+03 0.271E-02 0.71 0.0 T 2 -168.3223222 0.247567E-05 0.334E-02 0.71 1.0 T 3 -168.3223257 -0.348659E-05 0.129E-02 0.71 1.0 T 4 -168.3223256 0.943341E-07 0.553E-03 0.71 1.6 T 5 -168.3223259 -0.293703E-06 0.599E-04 0.71 14.9 T 6 -168.3223259 -0.785337E-08 0.416E-04 0.71 21.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.104 sec * total energy : -165.5974201 Eh change -0.1862748E-04 Eh gradient norm : 0.0011895 Eh/α predicted -0.8551209E-05 ( -54.09%) displ. norm : 0.1679474 α lambda -0.1861629E-04 maximum displ.: 0.0755892 α in ANC's #18, #13, #20, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.3221807 -0.168322E+03 0.279E-02 0.71 0.0 T 2 -168.3221790 0.169666E-05 0.298E-02 0.71 1.0 T 3 -168.3221814 -0.235359E-05 0.152E-02 0.71 1.0 T 4 -168.3221815 -0.144014E-06 0.540E-03 0.71 1.7 T 5 -168.3221817 -0.236057E-06 0.552E-04 0.71 16.2 T 6 -168.3221818 -0.491130E-08 0.446E-04 0.71 20.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.107 sec * total energy : -165.5974408 Eh change -0.2073126E-04 Eh gradient norm : 0.0010934 Eh/α predicted -0.9453749E-05 ( -54.40%) displ. norm : 0.2011059 α lambda -0.1958939E-04 maximum displ.: 0.0919616 α in ANC's #18, #13, #20, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.3220167 -0.168322E+03 0.319E-02 0.71 0.0 T 2 -168.3220149 0.185963E-05 0.301E-02 0.71 1.0 T 3 -168.3220170 -0.217222E-05 0.189E-02 0.71 1.0 T 4 -168.3220177 -0.692070E-06 0.443E-03 0.71 2.0 T 5 -168.3220179 -0.156972E-06 0.512E-04 0.71 17.5 T 6 -168.3220179 -0.484508E-08 0.427E-04 0.71 21.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.107 sec * total energy : -165.5974616 Eh change -0.2074008E-04 Eh gradient norm : 0.0010963 Eh/α predicted -0.9975581E-05 ( -51.90%) displ. norm : 0.2238657 α lambda -0.1704651E-04 maximum displ.: 0.1030545 α in ANC's #18, #13, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.3220171 -0.168322E+03 0.336E-02 0.71 0.0 T 2 -168.3220161 0.977790E-06 0.278E-02 0.71 1.0 T 3 -168.3220166 -0.467932E-06 0.231E-02 0.71 1.0 T 4 -168.3220179 -0.135178E-05 0.377E-03 0.71 2.4 T 5 -168.3220180 -0.122679E-06 0.824E-04 0.71 10.9 T 6 -168.3220180 -0.661240E-08 0.491E-04 0.71 18.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.107 sec * total energy : -165.5974802 Eh change -0.1860680E-04 Eh gradient norm : 0.0011335 Eh/α predicted -0.8717704E-05 ( -53.15%) displ. norm : 0.2609852 α lambda -0.1915633E-04 maximum displ.: 0.1201066 α in ANC's #18, #13, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.3221524 -0.168322E+03 0.370E-02 0.71 0.0 T 2 -168.3221517 0.756490E-06 0.263E-02 0.71 1.0 T 3 -168.3221492 0.250861E-05 0.288E-02 0.71 1.0 T 4 -168.3221534 -0.419046E-05 0.193E-03 0.71 4.6 T 5 -168.3221534 -0.544814E-07 0.112E-03 0.71 8.0 T 6 -168.3221534 -0.591871E-08 0.324E-04 0.71 27.6 T 7 -168.3221534 -0.259405E-09 0.295E-04 0.71 30.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.106 sec * total energy : -165.5974994 Eh change -0.1923547E-04 Eh gradient norm : 0.0019559 Eh/α predicted -0.9869076E-05 ( -48.69%) displ. norm : 0.3944902 α lambda -0.2427575E-04 maximum displ.: 0.1850047 α in ANC's #18, #13, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.3208364 -0.168321E+03 0.569E-02 0.72 0.0 T 2 -168.3208344 0.198175E-05 0.450E-02 0.72 1.0 T 3 -168.3208337 0.643461E-06 0.422E-02 0.72 1.0 T 4 -168.3208386 -0.486725E-05 0.487E-03 0.72 1.8 T 5 -168.3208389 -0.309909E-06 0.182E-03 0.72 4.9 T 6 -168.3208389 -0.296181E-07 0.627E-04 0.72 14.3 T 7 -168.3208389 -0.142185E-08 0.666E-04 0.72 13.4 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.107 sec * total energy : -165.5975186 Eh change -0.1920576E-04 Eh gradient norm : 0.0016312 Eh/α predicted -0.1297987E-04 ( -32.42%) displ. norm : 0.1861389 α lambda -0.2046987E-04 maximum displ.: 0.0837134 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.3226170 -0.168323E+03 0.249E-02 0.72 0.0 T 2 -168.3226170 -0.490725E-07 0.177E-02 0.72 1.0 T 3 -168.3226163 0.718654E-06 0.197E-02 0.72 1.0 T 4 -168.3226175 -0.118073E-05 0.307E-03 0.72 2.9 T 5 -168.3226176 -0.943607E-07 0.157E-03 0.72 5.7 T 6 -168.3226176 -0.177133E-07 0.283E-04 0.72 31.6 T 7 -168.3226176 -0.196280E-09 0.267E-04 0.72 33.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.107 sec * total energy : -165.5975397 Eh change -0.2108583E-04 Eh gradient norm : 0.0016285 Eh/α predicted -0.1039527E-04 ( -50.70%) displ. norm : 0.3002428 α lambda -0.2172075E-04 maximum displ.: 0.1434057 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.3227410 -0.168323E+03 0.393E-02 0.72 0.0 T 2 -168.3227409 0.979178E-07 0.263E-02 0.72 1.0 T 3 -168.3227350 0.593375E-05 0.356E-02 0.72 1.0 T 4 -168.3227421 -0.710314E-05 0.362E-03 0.72 2.5 T 5 -168.3227423 -0.224431E-06 0.211E-03 0.72 4.2 T 6 -168.3227423 -0.284651E-07 0.335E-04 0.72 26.7 T 7 -168.3227423 0.568377E-09 0.360E-04 0.72 24.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -165.5975631 Eh change -0.2344369E-04 Eh gradient norm : 0.0022886 Eh/α predicted -0.1129865E-04 ( -51.81%) displ. norm : 0.2371784 α lambda -0.2640247E-04 maximum displ.: 0.1120869 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.3230863 -0.168323E+03 0.294E-02 0.72 0.0 T 2 -168.3230867 -0.376107E-06 0.186E-02 0.72 1.0 T 3 -168.3230851 0.157932E-05 0.229E-02 0.72 1.0 T 4 -168.3230869 -0.182430E-05 0.211E-03 0.72 4.2 T 5 -168.3230870 -0.114302E-06 0.118E-03 0.72 7.6 T 6 -168.3230870 -0.115265E-07 0.289E-04 0.72 31.0 T 7 -168.3230870 0.116901E-08 0.274E-04 0.72 32.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.104 sec * total energy : -165.5975852 Eh change -0.2201373E-04 Eh gradient norm : 0.0021743 Eh/α predicted -0.1395055E-04 ( -36.63%) displ. norm : 0.3429144 α lambda -0.3972097E-04 maximum displ.: 0.1584742 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.3230870 -0.168323E+03 0.408E-02 0.72 0.0 T 2 -168.3230875 -0.441733E-06 0.269E-02 0.72 1.0 T 3 -168.3230825 0.497335E-05 0.341E-02 0.72 1.0 T 4 -168.3230886 -0.609460E-05 0.464E-03 0.72 1.9 T 5 -168.3230889 -0.260425E-06 0.263E-03 0.72 3.4 T 6 -168.3230889 -0.439115E-07 0.442E-04 0.72 20.2 T 7 -168.3230889 0.342624E-09 0.525E-04 0.72 17.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.105 sec * total energy : -165.5976163 Eh change -0.3112662E-04 Eh gradient norm : 0.0016515 Eh/α predicted -0.2219890E-04 ( -28.68%) displ. norm : 0.5519812 α lambda -0.3517650E-04 maximum displ.: 0.2520230 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.3211663 -0.168321E+03 0.644E-02 0.72 0.0 T 2 -168.3211666 -0.307663E-06 0.441E-02 0.72 1.0 T 3 -168.3211587 0.794497E-05 0.509E-02 0.72 1.0 T 4 -168.3211700 -0.113479E-04 0.680E-03 0.72 1.3 T 5 -168.3211706 -0.579739E-06 0.388E-03 0.72 2.3 T 6 -168.3211707 -0.104406E-06 0.693E-04 0.72 12.9 T 7 -168.3211707 0.385853E-09 0.831E-04 0.72 10.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.108 sec * total energy : -165.5976467 Eh change -0.3039279E-04 Eh gradient norm : 0.0020547 Eh/α predicted -0.1997511E-04 ( -34.28%) displ. norm : 0.0782493 α lambda -0.1886246E-04 maximum displ.: 0.0272888 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.3226981 -0.168323E+03 0.897E-03 0.72 0.0 T 2 -168.3226980 0.152929E-06 0.942E-03 0.72 1.0 T 3 -168.3226983 -0.358715E-06 0.474E-03 0.72 1.9 T 4 -168.3226983 -0.271680E-08 0.151E-03 0.72 5.9 T 5 -168.3226984 -0.430758E-07 0.782E-04 0.72 11.4 T 6 -168.3226984 -0.425234E-08 0.148E-04 0.72 60.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.106 sec * total energy : -165.5976608 Eh change -0.1415932E-04 Eh gradient norm : 0.0017425 Eh/α predicted -0.9491873E-05 ( -32.96%) displ. norm : 0.3285664 α lambda -0.3500507E-04 maximum displ.: 0.1358361 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.3223204 -0.168322E+03 0.346E-02 0.72 0.0 T 2 -168.3223202 0.181338E-06 0.257E-02 0.72 1.0 T 3 -168.3223196 0.631931E-06 0.259E-02 0.72 1.0 T 4 -168.3223215 -0.191733E-05 0.425E-03 0.72 2.1 T 5 -168.3223220 -0.431948E-06 0.176E-03 0.72 5.1 T 6 -168.3223220 -0.236251E-07 0.478E-04 0.72 18.7 T 7 -168.3223220 0.280170E-08 0.432E-04 0.72 20.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.106 sec * total energy : -165.5976902 Eh change -0.2941539E-04 Eh gradient norm : 0.0019626 Eh/α predicted -0.1834420E-04 ( -37.64%) displ. norm : 0.1812135 α lambda -0.1597827E-04 maximum displ.: 0.0754456 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.3222222 -0.168322E+03 0.178E-02 0.72 0.0 T 2 -168.3222222 -0.130235E-07 0.126E-02 0.72 1.0 T 3 -168.3222219 0.367841E-06 0.143E-02 0.72 1.0 T 4 -168.3222224 -0.586954E-06 0.224E-03 0.72 4.0 T 5 -168.3222225 -0.556045E-07 0.781E-04 0.72 11.5 T 6 -168.3222225 -0.598632E-08 0.212E-04 0.72 42.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.104 sec * total energy : -165.5977097 Eh change -0.1942693E-04 Eh gradient norm : 0.0014871 Eh/α predicted -0.8107811E-05 ( -58.27%) displ. norm : 0.3678752 α lambda -0.3654403E-04 maximum displ.: 0.1462796 α in ANC's #18, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.3220329 -0.168322E+03 0.346E-02 0.72 0.0 T 2 -168.3220326 0.299638E-06 0.261E-02 0.72 1.0 T 3 -168.3220319 0.669797E-06 0.262E-02 0.72 1.0 T 4 -168.3220338 -0.186919E-05 0.383E-03 0.72 2.3 T 5 -168.3220339 -0.153573E-06 0.156E-03 0.72 5.7 T 6 -168.3220339 -0.178247E-07 0.433E-04 0.72 20.6 T 7 -168.3220339 -0.609873E-09 0.362E-04 0.72 24.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.105 sec * total energy : -165.5977475 Eh change -0.3778063E-04 Eh gradient norm : 0.0018390 Eh/α predicted -0.1937556E-04 ( -48.72%) displ. norm : 0.3709852 α lambda -0.2489064E-04 maximum displ.: 0.1474318 α in ANC's #18, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.3221320 -0.168322E+03 0.345E-02 0.71 0.0 T 2 -168.3221316 0.417331E-06 0.258E-02 0.71 1.0 T 3 -168.3221309 0.700610E-06 0.260E-02 0.71 1.0 T 4 -168.3221327 -0.181992E-05 0.313E-03 0.71 2.9 T 5 -168.3221329 -0.136047E-06 0.807E-04 0.71 11.1 T 6 -168.3221329 -0.705427E-08 0.489E-04 0.71 18.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.107 sec * total energy : -165.5977736 Eh change -0.2611539E-04 Eh gradient norm : 0.0019779 Eh/α predicted -0.1320803E-04 ( -49.42%) displ. norm : 0.3358637 α lambda -0.2417297E-04 maximum displ.: 0.1319586 α in ANC's #4, #18, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.3230581 -0.168323E+03 0.309E-02 0.71 0.0 T 2 -168.3230577 0.448662E-06 0.237E-02 0.71 1.0 T 3 -168.3230574 0.286413E-06 0.225E-02 0.71 1.0 T 4 -168.3230587 -0.129026E-05 0.283E-03 0.71 3.2 T 5 -168.3230588 -0.110833E-06 0.799E-04 0.71 11.2 T 6 -168.3230588 -0.724947E-08 0.392E-04 0.71 22.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.108 sec * total energy : -165.5977950 Eh change -0.2138644E-04 Eh gradient norm : 0.0017002 Eh/α predicted -0.1269360E-04 ( -40.65%) displ. norm : 0.2278656 α lambda -0.1774405E-04 maximum displ.: 0.0922232 α in ANC's #4, #18, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.3228587 -0.168323E+03 0.205E-02 0.71 0.0 T 2 -168.3228588 -0.139392E-06 0.138E-02 0.71 1.0 T 3 -168.3228582 0.566340E-06 0.161E-02 0.71 1.0 T 4 -168.3228590 -0.776785E-06 0.172E-03 0.71 5.2 T 5 -168.3228591 -0.647419E-07 0.666E-04 0.71 13.4 T 6 -168.3228591 -0.340785E-08 0.308E-04 0.71 29.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.108 sec * total energy : -165.5978098 Eh change -0.1480913E-04 Eh gradient norm : 0.0013730 Eh/α predicted -0.9081707E-05 ( -38.67%) displ. norm : 0.1426051 α lambda -0.1142614E-04 maximum displ.: 0.0573730 α in ANC's #4, #18, #1, ... * RMSD in coord.: 0.4226584 α energy gain -0.5034796E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0015317765272112E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010028 0.010052 0.010127 0.010174 0.010240 0.010283 0.010382 0.010429 0.010495 0.010548 0.010638 Highest eigenvalues 2.020213 2.021343 2.022070 2.030730 2.032070 2.032817 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.3229255 -0.168323E+03 0.130E-02 0.71 0.0 T 2 -168.3229256 -0.107575E-06 0.839E-03 0.71 1.1 T 3 -168.3229252 0.451395E-06 0.100E-02 0.71 1.0 T 4 -168.3229257 -0.532970E-06 0.180E-03 0.71 5.0 T 5 -168.3229258 -0.472946E-07 0.611E-04 0.71 14.6 T 6 -168.3229258 -0.199964E-08 0.172E-04 0.71 52.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.107 sec * total energy : -165.5978215 Eh change -0.1177137E-04 Eh gradient norm : 0.0012494 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0226935 α lambda -0.1600504E-05 maximum displ.: 0.0086533 α in ANC's #45, #29, #23, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.3232682 -0.168323E+03 0.517E-03 0.71 0.0 T 2 -168.3232682 0.630609E-07 0.614E-03 0.71 1.5 T 3 -168.3232683 -0.137699E-06 0.250E-03 0.71 3.6 T 4 -168.3232683 -0.266255E-08 0.526E-04 0.71 17.0 T 5 -168.3232683 -0.784368E-08 0.367E-04 0.71 24.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.108 sec * total energy : -165.5978274 Eh change -0.5850313E-05 Eh gradient norm : 0.0004213 Eh/α predicted -0.3094904E-05 ( -47.10%) displ. norm : 0.0398123 α lambda -0.4798869E-05 maximum displ.: 0.0138134 α in ANC's #45, #29, #23, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -168.3233061 -0.168323E+03 0.618E-03 0.71 0.0 T 2 -168.3233060 0.978634E-07 0.703E-03 0.71 1.3 T 3 -168.3233062 -0.145167E-06 0.319E-03 0.71 2.8 T 4 -168.3233062 -0.497118E-08 0.124E-03 0.71 7.2 T 5 -168.3233062 -0.111585E-07 0.196E-04 0.71 45.6 T 6 -168.3233062 -0.585572E-09 0.944E-05 0.71 94.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.108 sec * total energy : -165.5978329 Eh change -0.5463444E-05 Eh gradient norm : 0.0007985 Eh/α predicted -0.2401781E-05 ( -56.04%) displ. norm : 0.0899488 α lambda -0.7842744E-05 maximum displ.: 0.0298988 α in ANC's #29, #45, #23, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -168.3230411 -0.168323E+03 0.139E-02 0.72 0.0 T 2 -168.3230403 0.714168E-06 0.179E-02 0.72 1.0 T 3 -168.3230414 -0.103135E-05 0.630E-03 0.72 1.4 T 4 -168.3230414 0.241567E-07 0.260E-03 0.72 3.4 T 5 -168.3230414 -0.699486E-07 0.329E-04 0.72 27.2 T 6 -168.3230414 -0.236568E-08 0.227E-04 0.72 39.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.108 sec * total energy : -165.5978404 Eh change -0.7509359E-05 Eh gradient norm : 0.0010160 Eh/α predicted -0.3935655E-05 ( -47.59%) displ. norm : 0.0676742 α lambda -0.4341082E-05 maximum displ.: 0.0218995 α in ANC's #12, #23, #29, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -168.3230122 -0.168323E+03 0.100E-02 0.72 0.0 T 2 -168.3230119 0.386059E-06 0.127E-02 0.72 1.0 T 3 -168.3230124 -0.552129E-06 0.460E-03 0.72 1.9 T 4 -168.3230124 0.138238E-07 0.244E-03 0.72 3.7 T 5 -168.3230124 -0.408904E-07 0.196E-04 0.72 45.7 T 6 -168.3230124 -0.459153E-09 0.180E-04 0.72 49.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.108 sec * total energy : -165.5978451 Eh change -0.4728294E-05 Eh gradient norm : 0.0006860 Eh/α predicted -0.2175382E-05 ( -53.99%) displ. norm : 0.0861724 α lambda -0.4764893E-05 maximum displ.: 0.0310287 α in ANC's #12, #1, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 47 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0173980 Eh -10.9174 kcal/mol total RMSD : 0.7296982 a0 0.3861 Å total power (kW/mol): -0.9718793 (step) -3.4074 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.406 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.624 sec ( 4.653%) ANC generation ... 0 min, 0.054 sec ( 0.401%) coordinate transformation ... 0 min, 0.005 sec ( 0.037%) single point calculation ... 0 min, 12.635 sec ( 94.252%) optimization log ... 0 min, 0.042 sec ( 0.312%) hessian update ... 0 min, 0.006 sec ( 0.046%) rational function ... 0 min, 0.022 sec ( 0.165%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.42772414772376 -3.34536670253985 2.23952128681853 C -3.01631631449208 -4.25649529160177 1.18913439018492 C -2.63425900297628 -5.60915959543948 1.79968439348646 N -3.55214159779891 -5.95692319099025 2.88023886178402 C -4.81512686306738 -6.47328097533035 2.35946879231063 C -5.92621003972929 -6.26858117737250 3.39206153997557 N -5.77038804980314 -4.96077998143077 3.99750126973457 Mo -4.00867792156992 -4.11332726977814 3.94991343983206 N -2.69755611276226 -4.87975731034152 5.19555858661822 C -2.02366820287495 -6.09592045763958 4.78228142841505 C -2.94301614398027 -6.87678410267413 3.83816439404867 H -1.76722891539523 -6.73757198859683 5.63370016392351 H -1.07499307345584 -5.86583000116719 4.26912036648950 H -3.74671208727965 -7.31417829787075 4.43703655336183 H -2.39635023263351 -7.68517774793174 3.32857072567432 H -6.89208379129342 -6.36991318034953 2.87935294531420 H -5.88546365616307 -7.06445442558265 4.15880889875432 H -5.06978731566678 -5.88689721482392 1.47222839443351 H -4.72679039304535 -7.53311747987078 2.07336673357314 H -2.14370475107219 -3.88012526520294 0.63850893151274 H -3.82894397611242 -4.39385512365500 0.45047477609297 H -1.63438131602187 -5.51373282669735 2.22745917207439 H -2.61296075699418 -6.39290402511327 1.02613804433186 C -3.52460134530141 -1.55972630561309 0.46907845934874 C -3.30027451270180 -1.93733537858200 1.93986311126398 C -1.94435306490952 -1.34513141361625 2.45271212794732 C -0.75119701895617 -2.11671320510414 1.99305723995917 C -0.35260538916871 -3.24449852309076 2.70611382925214 C 0.71582918003312 -4.00875021235156 2.27864046079552 C 1.43708228949094 -3.65478829131652 1.14333519835103 C 2.60241651261821 -4.49958377518925 0.69394153450818 C 3.49685588374698 -4.87437782345604 1.84584111535275 C 4.08545950673716 -3.87938004467095 2.61892587318642 C 4.89317872994376 -4.20513799613235 3.69319186780727 C 5.12988078131741 -5.53326080991634 4.00874268239572 C 4.55278532995858 -6.53045018737853 3.24176970181357 C 3.73990992716119 -6.20256855406143 2.16939492046871 C 1.05446707951559 -2.51759339277257 0.44510273949202 C -0.02809616785225 -1.76128002587518 0.86048376217247 C -7.91438770152266 -5.21700524042101 5.26071842386212 C -6.99972934872060 -4.32964453331919 4.40478420141538 C -7.77470526345304 -3.76144810141253 3.18082629184950 C -8.81223310735301 -2.76827117390809 3.60033099233584 C -10.16644999341245 -3.08079416949702 3.59288400983802 C -11.10918101992988 -2.16195284473675 4.01520195578359 C -10.72502166047534 -0.90364783022789 4.46170587515703 C -11.76436620252363 0.08091417258677 4.93362246799613 C -12.52440298479511 -0.46375027221547 6.11537934630610 C -13.89594936049656 -0.67034169350265 6.05807283793227 C -14.57992945581665 -1.18226292182917 7.14800526465094 C -13.89800977636156 -1.49688965465973 8.31046722728906 C -12.52872848773326 -1.29602766566742 8.37701947020658 C -11.84844830204133 -0.78309148051016 7.28784324473891 C -9.37191062787402 -0.58963870900843 4.47063668338092 C -8.42976499805695 -1.50665263202546 4.04317420678908 C -3.11057600212202 -5.47221862670699 7.56541293652121 C -2.48725930095441 -4.48180384578731 6.56659381442292 C -1.01740651402413 -4.11319224200793 6.94159088241336 C -0.00643845112275 -5.22049685418664 6.98149138856218 C 0.04874768803184 -6.11661850494914 8.04362010147388 C 0.99290423505450 -7.12815354858693 8.07331346135356 C 1.92285906135856 -7.26663948170168 7.05235536949870 C 2.96164781331677 -8.35424470717578 7.07898552201547 C 4.36918847971286 -7.81512606052347 7.13692589191681 C 5.40020094966024 -8.45967096528851 6.46494754015096 C 6.69902528203189 -7.98675939051417 6.53926007589254 C 6.98461753759383 -6.85727453990914 7.28774710649150 C 5.96363352388009 -6.20774472122236 7.96184137961566 C 4.66706565515271 -6.68496956112865 7.88884788245331 C 1.89349935453459 -6.35186212784278 6.00566511216919 C 0.94872304517743 -5.34487121425022 5.97675865279195 H -4.44991955984178 -2.00241046437507 0.10631103846422 H -2.70373636992228 -1.89198714453689 -0.16111772306677 H -3.60802670243555 -0.47861744196002 0.38315212090108 H -4.08305679104523 -1.43457046803570 2.52652057162197 H -1.88028289227955 -0.30456416909289 2.12888797699503 H -1.98426933449763 -1.37529176778011 3.54566052441709 H -0.91036738658022 -3.51367517812215 3.59783171611790 H 1.01355961078676 -4.88841216125243 2.83324667057162 H 3.18043730575326 -3.94877692779207 -0.05307644227208 H 2.22336574528269 -5.40856302742678 0.21672957562139 H 3.89924854336435 -2.84218759886415 2.37724875421237 H 5.34007689394318 -3.42194522405016 4.28887099264178 H 5.75286208962451 -5.79154165283355 4.85200225547189 H 4.73470827054003 -7.56767933223815 3.48396286732880 H 3.28867134657522 -6.98896263505533 1.57940961060546 H 1.60788298811804 -2.21723691917327 -0.43431330694012 H -0.30873544422540 -0.87919662700074 0.30174940664085 H -7.35338981746262 -5.62545932547837 6.09967004310967 H -8.73896084241164 -4.62293163694816 5.64843515973315 H -8.32725662688825 -6.04101905168384 4.68267928215078 H -6.70104986431064 -3.46917063119029 5.01395736565789 H -7.02727962267037 -3.27582063017552 2.54322685436361 H -8.24079940337284 -4.57657605517413 2.62376857155435 H -10.48806135524245 -4.05477498630413 3.25077742776922 H -12.15804160814810 -2.42343428739125 4.00208529129008 H -11.27555652310614 1.01696419564343 5.21546934473826 H -12.46182754378364 0.29395183334887 4.11942142842205 H -14.43652684661528 -0.42712240308734 5.15348375152174 H -15.64822634012928 -1.33575430445715 7.08876470917420 H -14.43025920462917 -1.89773575822874 9.16103604410025 H -11.98971605613839 -1.53985289723882 9.28162746432399 H -10.77953694919722 -0.63140606015224 7.34102811347064 H -9.05106874149712 0.38547237879780 4.81170531996415 H -7.37929601718193 -1.24876386229324 4.05097114970118 H -4.15147109626414 -5.63653018273277 7.28486529397047 H -2.59367605360831 -6.42838916684058 7.56548149505615 H -3.08111405367793 -5.06056206917837 8.57173105736724 H -3.04498937080202 -3.54004369391413 6.66813637556490 H -0.68842878133003 -3.35622363644000 6.22423296843191 H -1.06133596976766 -3.64350007122038 7.92829899878559 H -0.64267390934202 -6.01514173053071 8.86712677398299 H 1.01174373729019 -7.81241264432907 8.91110005485112 H 2.85660458383505 -8.98083383405996 6.18893126944365 H 2.79668914183322 -8.99244048218248 7.95295142262886 H 5.18598423461733 -9.34335873497013 5.87936226408505 H 7.48963475663669 -8.49823106064519 6.00844124797174 H 7.99718215924185 -6.48378835682862 7.34352502253721 H 6.17865325429600 -5.32512977033027 8.54753798917253 H 3.87454224953662 -6.17288823913875 8.41569952608879 H 2.62979904657609 -6.42153901449074 5.21700274929668 H 0.95853145432662 -4.63007097304991 5.16638733844452 N -4.45692789404853 -2.33806555192042 4.97033851619791 H -3.89385625509625 -1.49385716191973 4.95499204599737 H -5.00752531107713 -2.28826269043442 5.82232432962802 Bond Distances (Angstroems) --------------------------- N1-C2=1.4501 N1-Mo8=1.9628 N1-C25=1.4452 C2-N1=1.4501 C2-C3=1.5325 C2-H20=1.0983 C2-H21=1.1067 C3-C2=1.5325 C3-N4=1.4598 C3-H22=1.0917 C3-H23=1.1014 N4-C3=1.4598 N4-C5=1.4605 N4-Mo8=2.1798 N4-C11=1.4611 C5-N4=1.4605 C5-C6=1.5306 C5-H18=1.0936 C5-H19=1.1013 C6-C5=1.5306 C6-N7=1.4495 C6-H16=1.0982 C6-H17=1.1059 N7-C6=1.4495 N7-Mo8=1.9555 N7-C41=1.4407 Mo8-N1=1.9628 Mo8-N4=2.1798 Mo8-N7=1.9555 Mo8-N9=1.9642 Mo8-N123=2.0961 N9-Mo8=1.9642 N9-C10=1.4505 N9-C57=1.4430 C10-N9=1.4505 C10-C11=1.5318 C10-H12=1.0965 C10-H13=1.1028 C11-N4=1.4611 C11-C10=1.5318 C11-H14=1.0936 C11-H15=1.1009 H12-C10=1.0965 H13-C10=1.1028 H14-C11=1.0936 H15-C11=1.1009 H16-C6=1.0982 H17-C6=1.1059 H18-C5=1.0936 H19-C5=1.1013 H20-C2=1.0983 H21-C2=1.1067 H22-C3=1.0917 H23-C3=1.1014 C24-C25=1.5350 C24-H72=1.0880 C24-H73=1.0869 C24-H74=1.0877 C25-N1=1.4452 C25-C24=1.5350 C25-C26=1.5660 C25-H75=1.0999 C26-C25=1.5660 C26-C27=1.4934 C26-H76=1.0917 C26-H77=1.0941 C27-C26=1.4934 C27-C28=1.3926 C27-C39=1.3899 C28-C27=1.3926 C28-C29=1.3814 C28-H78=1.0857 C29-C28=1.3814 C29-C30=1.3908 C29-H79=1.0817 C30-C29=1.3908 C30-C31=1.5079 C30-C38=1.3882 C31-C30=1.5079 C31-C32=1.5058 C31-H80=1.0934 C31-H81=1.0944 C32-C31=1.5058 C32-C33=1.3907 C32-C37=1.3885 C33-C32=1.3907 C33-C34=1.3830 C33-H82=1.0811 C34-C33=1.3830 C34-C35=1.3855 C34-H83=1.0807 C35-C34=1.3855 C35-C36=1.3841 C35-H84=1.0798 C36-C35=1.3841 C36-C37=1.3850 C36-H85=1.0806 C37-C32=1.3885 C37-C36=1.3850 C37-H86=1.0817 C38-C30=1.3882 C38-C39=1.3844 C38-H87=1.0816 C39-C27=1.3899 C39-C38=1.3844 C39-H88=1.0812 C40-C41=1.5351 C40-H89=1.0888 C40-H90=1.0877 C40-H91=1.0879 C41-N7=1.4407 C41-C40=1.5351 C41-C42=1.5561 C41-H92=1.0958 C42-C41=1.5561 C42-C43=1.4963 C42-H93=1.0959 C42-H94=1.0918 C43-C42=1.4963 C43-C44=1.3898 C43-C55=1.3907 C44-C43=1.3898 C44-C45=1.3825 C44-H95=1.0813 C45-C44=1.3825 C45-C46=1.3893 C45-H96=1.0810 C46-C45=1.3893 C46-C47=1.5074 C46-C54=1.3891 C47-C46=1.5074 C47-C48=1.5069 C47-H97=1.0930 C47-H98=1.0931 C48-C47=1.5069 C48-C49=1.3882 C48-C53=1.3905 C49-C48=1.3882 C49-C50=1.3849 C49-H99=1.0815 C50-C49=1.3849 C50-C51=1.3840 C50-H100=1.0809 C51-C50=1.3840 C51-C52=1.3855 C51-H101=1.0805 C52-C51=1.3855 C52-C53=1.3828 C52-H102=1.0809 C53-C48=1.3905 C53-C52=1.3828 C53-H103=1.0809 C54-C46=1.3891 C54-C55=1.3825 C54-H104=1.0817 C55-C43=1.3907 C55-C54=1.3825 C55-H105=1.0817 C56-C57=1.5385 C56-H106=1.0905 C56-H107=1.0869 C56-H108=1.0877 C57-N9=1.4430 C57-C56=1.5385 C57-C58=1.5611 C57-H109=1.0992 C58-C57=1.5611 C58-C59=1.4999 C58-H110=1.0935 C58-H111=1.0937 C59-C58=1.4999 C59-C60=1.3908 C59-C71=1.3919 C60-C59=1.3908 C60-C61=1.3840 C60-H112=1.0801 C61-C60=1.3840 C61-C62=1.3879 C61-H113=1.0819 C62-C61=1.3879 C62-C63=1.5042 C62-C70=1.3904 C63-C62=1.5042 C63-C64=1.5084 C63-H114=1.0935 C63-H115=1.0947 C64-C63=1.5084 C64-C65=1.3892 C64-C69=1.3897 C65-C64=1.3892 C65-C66=1.3842 C65-H116=1.0815 C66-C65=1.3842 C66-C67=1.3847 C66-H117=1.0809 C67-C66=1.3847 C67-C68=1.3852 C67-H118=1.0807 C68-C67=1.3852 C68-C69=1.3835 C68-H119=1.0809 C69-C64=1.3897 C69-C68=1.3835 C69-H120=1.0807 C70-C62=1.3904 C70-C71=1.3811 C70-H121=1.0812 C71-C59=1.3919 C71-C70=1.3811 C71-H122=1.0806 H72-C24=1.0880 H73-C24=1.0869 H74-C24=1.0877 H75-C25=1.0999 H76-C26=1.0917 H77-C26=1.0941 H78-C28=1.0857 H79-C29=1.0817 H80-C31=1.0934 H81-C31=1.0944 H82-C33=1.0811 H83-C34=1.0807 H84-C35=1.0798 H85-C36=1.0806 H86-C37=1.0817 H87-C38=1.0816 H88-C39=1.0812 H89-C40=1.0888 H90-C40=1.0877 H91-C40=1.0879 H92-C41=1.0958 H93-C42=1.0959 H94-C42=1.0918 H95-C44=1.0813 H96-C45=1.0810 H97-C47=1.0930 H98-C47=1.0931 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0809 H103-C53=1.0809 H104-C54=1.0817 H105-C55=1.0817 H106-C56=1.0905 H107-C56=1.0869 H108-C56=1.0877 H109-C57=1.0992 H110-C58=1.0935 H111-C58=1.0937 H112-C60=1.0801 H113-C61=1.0819 H114-C63=1.0935 H115-C63=1.0947 H116-C65=1.0815 H117-C66=1.0809 H118-C67=1.0807 H119-C68=1.0809 H120-C69=1.0807 H121-C70=1.0812 H122-C71=1.0806 N123-Mo8=2.0961 N123-H124=1.0149 N123-H125=1.0156 H124-N123=1.0149 H125-N123=1.0156 C H Rav=1.0888 sigma=0.0077 Rmin=1.0798 Rmax=1.1067 63 C C Rav=1.4323 sigma=0.0656 Rmin=1.3811 Rmax=1.5660 54 N H Rav=1.0153 sigma=0.0004 Rmin=1.0149 Rmax=1.0156 2 N C Rav=1.4512 sigma=0.0073 Rmin=1.4407 Rmax=1.4611 9 Mo N Rav=2.0317 sigma=0.0908 Rmin=1.9555 Rmax=2.1798 5 selected bond angles (degree) -------------------- Mo8-N1-C2=117.99 C25-N1-C2=115.91 C25-N1-Mo8=126.01 C3-C2-N1=109.68 H20-C2-N1=111.92 H20-C2-C3=107.71 H21-C2-N1=110.68 H21-C2-C3=109.84 H21-C2-H20=106.94 N4-C3-C2=110.39 H22-C3-C2=107.90 H22-C3-N4=107.86 H23-C3-C2=110.68 H23-C3-N4=111.25 H23-C3-H22=108.64 C5-N4-C3=111.35 Mo8-N4-C3=107.06 Mo8-N4-C5=107.03 C11-N4-C3=111.91 C11-N4-C5=111.82 C11-N4-Mo8=107.34 C6-C5-N4=109.87 H18-C5-N4=107.52 H18-C5-C6=107.85 H19-C5-N4=111.32 H19-C5-C6=111.23 H19-C5-H18=108.90 N7-C6-C5=108.93 H16-C6-C5=108.13 H16-C6-N7=111.89 H17-C6-C5=110.17 H17-C6-N7=110.84 H17-C6-H16=106.84 Mo8-N7-C6=118.53 C41-N7-C6=114.94 C41-N7-Mo8=125.86 N4-Mo8-N1= 80.87 N7-Mo8-N1=117.22 N7-Mo8-N4= 80.45 N9-Mo8-N1=120.51 N9-Mo8-N4= 80.87 N9-Mo8-N7=114.63 N123-Mo8-N1= 98.98 N123-Mo8-N4=179.66 N123-Mo8-N7= 99.35 N123-Mo8-N9= 99.47 C10-N9-Mo8=117.17 C57-N9-Mo8=126.31 C57-N9-C10=115.74 C11-C10-N9=108.92 H12-C10-N9=112.21 H12-C10-C11=108.70 H13-C10-N9=110.93 H13-C10-C11=109.62 H13-C10-H12=106.39 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=339.11 C3-C2-N1-C25=155.95 H20-C2-N1-Mo8=219.63 H20-C2-N1-C25= 36.48 H21-C2-N1-Mo8=100.46 H21-C2-N1-C25=277.31 N4-C3-C2-N1= 39.38 N4-C3-C2-H20=161.40 N4-C3-C2-H21=277.53 H22-C3-C2-N1=281.74 H22-C3-C2-H20= 43.77 H22-C3-C2-H21=159.89 H23-C3-C2-N1=163.00 H23-C3-C2-H20=285.02 H23-C3-C2-H21= 41.14 C5-N4-C3-C2= 78.61 C5-N4-C3-H22=196.27 C5-N4-C3-H23=315.33 Mo8-N4-C3-C2=321.93 Mo8-N4-C3-H22= 79.59 Mo8-N4-C3-H23=198.65 C11-N4-C3-C2=204.58 C11-N4-C3-H22=322.24 C11-N4-C3-H23= 81.30 C6-C5-N4-C3=204.00 C6-C5-N4-Mo8=320.69 C6-C5-N4-C11= 77.98 H18-C5-N4-C3=321.13 H18-C5-N4-Mo8= 77.82 H18-C5-N4-C11=195.11 H19-C5-N4-C3= 80.33 H19-C5-N4-Mo8=197.02 H19-C5-N4-C11=314.31 N7-C6-C5-N4= 41.02 N7-C6-C5-H18=284.10 N7-C6-C5-H19=164.74 H16-C6-C5-N4=162.82 H16-C6-C5-H18= 45.90 H16-C6-C5-H19=286.54 H17-C6-C5-N4=279.25 H17-C6-C5-H18=162.32 H17-C6-C5-H19= 42.96 Mo8-N7-C6-C5=337.43 Mo8-N7-C6-H16=217.94 Mo8-N7-C6-H17= 98.80 C41-N7-C6-C5=148.58 C41-N7-C6-H16= 29.09 C41-N7-C6-H17=269.95 N4-Mo8-N1-C2= 0.03 N4-Mo8-N1-C25=183.54 N7-Mo8-N1-C2=285.80 N7-Mo8-N1-C25=109.30 N9-Mo8-N1-C2= 73.70 N9-Mo8-N1-C25=257.21 N123-Mo8-N1-C2=180.35 N123-Mo8-N1-C25= 3.86 N1-Mo8-N4-C3= 21.57 N1-Mo8-N4-C5=262.08 N1-Mo8-N4-C11=141.89 N7-Mo8-N4-C3=141.36 N7-Mo8-N4-C5= 21.87 N7-Mo8-N4-C11=261.68 N9-Mo8-N4-C3=258.44 N9-Mo8-N4-C5=138.94 N9-Mo8-N4-C11= 18.75 N123-Mo8-N4-C3= 86.07 N123-Mo8-N4-C5=326.57 N123-Mo8-N4-C11=206.38 N1-Mo8-N7-C6= 75.35 N1-Mo8-N7-C41=265.26 N4-Mo8-N7-C6= 0.86 N4-Mo8-N7-C41=190.77 N9-Mo8-N7-C6=285.58 N9-Mo8-N7-C41=115.49 N123-Mo8-N7-C6=180.58 N123-Mo8-N7-C41= 10.49 C10-N9-Mo8-N1=292.20 C10-N9-Mo8-N4= 5.86 C10-N9-Mo8-N7= 80.88 C10-N9-Mo8-N123=185.82 C57-N9-Mo8-N1=122.82 C57-N9-Mo8-N4=196.48 C57-N9-Mo8-N7=271.50 C57-N9-Mo8-N123= 16.44 C11-C10-N9-Mo8=331.64 C11-C10-N9-C57=142.15 H12-C10-N9-Mo8=211.24 H12-C10-N9-C57= 21.75 H13-C10-N9-Mo8= 92.38 H13-C10-N9-C57=262.90 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 186 : : # electrons 312 : : 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 -168.3230124 -0.168323E+03 0.103E-04 0.72 0.0 T 2 -168.3230124 0.578382E-10 0.152E-04 0.72 59.0 T 3 -168.3230124 -0.126334E-09 0.372E-05 0.72 240.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6707258 -18.2514 ... ... ... ... 151 2.0000 -0.3761234 -10.2348 152 2.0000 -0.3364282 -9.1547 153 2.0000 -0.3339803 -9.0881 154 2.0000 -0.3321751 -9.0389 155 2.0000 -0.3155770 -8.5873 156 1.0000 -0.2642360 -7.1902 157 1.0000 -0.2466549 -6.7118 (HOMO) 158 0.0000 -0.2203489 -5.9960 (LUMO) 159 0.0000 -0.2202698 -5.9938 160 0.0000 -0.2200584 -5.9881 161 0.0000 -0.2195939 -5.9755 162 0.0000 -0.2192248 -5.9654 ... ... ... ... 310 1.8627869 50.6890 ------------------------------------------------------------- HL-Gap 0.0263060 Eh 0.7158 eV Fermi-level -0.2620103 Eh -7.1297 eV transition dipole moment (au) for excitation: 156 157 X Y Z 0.0027 -0.0305 0.0414 total (au/Debye): 0.052 0.131 dE (eV) : 0.478 oscillator strength : 0.44009E-04 SCC (total) 0 d, 0 h, 0 min, 0.263 sec SCC setup ... 0 min, 0.004 sec ( 1.403%) Dispersion ... 0 min, 0.005 sec ( 1.973%) classical contributions ... 0 min, 0.000 sec ( 0.177%) integral evaluation ... 0 min, 0.019 sec ( 7.103%) iterations ... 0 min, 0.060 sec ( 22.752%) molecular gradient ... 0 min, 0.108 sec ( 41.031%) printout ... 0 min, 0.067 sec ( 25.540%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.597845088331 Eh :: :: total w/o Gsasa/hb -165.542103016579 Eh :: :: gradient norm 0.000686153513 Eh/a0 :: :: HOMO-LUMO gap 0.715821463408 eV :: ::.................................................:: :: SCC energy -168.323012433068 Eh :: :: -> isotropic ES 0.091226176892 Eh :: :: -> anisotropic ES 0.031975882441 Eh :: :: -> anisotropic XC 0.103170938491 Eh :: :: -> dispersion -0.172158847288 Eh :: :: -> Gsolv -0.062264492066 Eh :: :: -> Gelec -0.006522420313 Eh :: :: -> Gsasa -0.060265951624 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.718651190656 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000552 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00069 estimated CPU time 71.73 min estimated wall time 8.97 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -1.39 5.45 10.60 12.50 12.88 18.25 eigval : 20.03 21.25 22.74 26.04 28.29 35.51 eigval : 37.89 40.60 43.36 45.57 51.27 52.88 eigval : 54.76 62.56 63.84 74.79 86.10 95.64 eigval : 98.92 111.10 116.18 136.78 141.06 144.57 eigval : 148.47 155.87 156.83 162.48 166.04 180.06 eigval : 186.87 195.34 200.15 202.78 211.79 219.73 eigval : 224.55 241.97 247.04 250.36 256.61 260.62 eigval : 270.82 276.91 278.44 288.98 293.19 299.36 eigval : 310.02 317.25 319.77 327.32 333.97 337.69 eigval : 351.63 357.31 368.28 370.56 371.15 372.31 eigval : 374.49 375.38 378.57 380.92 384.83 388.52 eigval : 393.15 399.68 406.36 422.34 424.19 426.37 eigval : 432.49 437.58 444.69 445.65 449.09 491.29 eigval : 491.57 496.07 516.22 523.39 527.90 546.44 eigval : 555.40 570.81 571.86 574.19 579.97 582.94 eigval : 590.55 590.99 591.49 611.02 611.45 611.48 eigval : 643.20 644.90 649.73 657.51 662.69 666.59 eigval : 680.59 700.13 701.11 736.85 739.65 743.31 eigval : 754.38 763.63 785.69 793.02 802.81 814.63 eigval : 819.88 828.31 830.28 835.83 837.60 840.83 eigval : 854.13 860.51 873.41 873.79 877.39 878.25 eigval : 878.46 879.17 880.94 881.72 885.32 888.14 eigval : 898.32 898.84 900.22 900.73 906.89 907.25 eigval : 914.04 916.71 917.41 925.31 928.61 929.65 eigval : 929.78 930.43 930.48 930.66 932.46 933.86 eigval : 934.07 935.07 936.11 938.07 959.68 965.53 eigval : 983.02 984.25 986.54 987.30 987.47 987.85 eigval : 1017.52 1021.10 1021.59 1029.91 1033.71 1035.44 eigval : 1054.51 1057.33 1066.28 1069.74 1073.89 1079.14 eigval : 1084.25 1084.58 1085.34 1085.45 1087.11 1088.81 eigval : 1098.57 1117.33 1118.20 1121.39 1122.89 1126.93 eigval : 1137.24 1137.72 1139.26 1144.10 1149.74 1149.93 eigval : 1154.69 1157.90 1169.41 1179.83 1180.68 1181.28 eigval : 1184.38 1194.37 1197.82 1199.24 1200.10 1200.57 eigval : 1202.45 1204.02 1206.76 1210.12 1212.42 1213.02 eigval : 1216.90 1219.48 1222.00 1222.51 1226.16 1226.88 eigval : 1242.00 1242.73 1244.23 1250.85 1251.57 1255.51 eigval : 1264.52 1269.29 1270.51 1274.55 1275.92 1277.49 eigval : 1286.18 1291.73 1293.58 1296.21 1301.09 1302.33 eigval : 1303.16 1305.09 1306.13 1308.88 1322.46 1323.96 eigval : 1324.00 1325.34 1325.66 1325.72 1329.70 1329.94 eigval : 1330.94 1334.34 1335.31 1337.18 1345.78 1346.77 eigval : 1383.53 1393.32 1396.75 1418.06 1418.50 1418.96 eigval : 1438.82 1439.38 1439.80 1446.11 1454.98 1456.40 eigval : 1456.66 1458.91 1462.03 1463.30 1465.41 1471.47 eigval : 1479.99 1480.01 1480.22 1488.62 1488.76 1489.80 eigval : 1491.05 1495.08 1497.61 1498.72 1499.02 1501.15 eigval : 1505.96 1508.09 1510.13 1576.58 1578.79 1581.02 eigval : 1585.69 1589.58 1590.73 1591.16 1602.63 1602.99 eigval : 1603.16 1605.87 1608.41 1609.01 2757.78 2769.09 eigval : 2811.63 2852.94 2854.53 2856.58 2860.00 2871.32 eigval : 2885.20 2888.02 2913.97 2917.71 2923.90 2939.35 eigval : 2943.47 2944.79 2947.98 2954.44 2956.47 2957.70 eigval : 2959.10 2961.78 2961.88 2968.45 2970.90 2971.63 eigval : 2980.58 2995.76 3012.99 3015.97 3022.84 3023.30 eigval : 3023.65 3028.57 3030.99 3034.87 3038.56 3055.21 eigval : 3055.85 3057.28 3058.19 3059.56 3060.28 3061.52 eigval : 3063.43 3064.54 3064.83 3065.27 3067.20 3069.17 eigval : 3070.05 3070.18 3072.02 3075.80 3076.15 3076.20 eigval : 3076.71 3077.07 3080.93 3084.99 3085.99 3086.11 eigval : 3094.68 3345.90 3362.21 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6707259 -18.2514 ... ... ... ... 145 2.0000 -0.3922665 -10.6741 146 2.0000 -0.3873108 -10.5393 147 2.0000 -0.3843605 -10.4590 148 2.0000 -0.3812557 -10.3745 149 2.0000 -0.3804031 -10.3513 150 2.0000 -0.3797353 -10.3331 151 2.0000 -0.3761234 -10.2348 152 2.0000 -0.3364282 -9.1547 153 2.0000 -0.3339802 -9.0881 154 2.0000 -0.3321751 -9.0389 155 2.0000 -0.3155770 -8.5873 156 1.0000 -0.2642360 -7.1902 157 1.0000 -0.2466549 -6.7118 (HOMO) 158 0.0000 -0.2203489 -5.9960 (LUMO) 159 0.0000 -0.2202698 -5.9938 160 0.0000 -0.2200584 -5.9881 161 0.0000 -0.2195939 -5.9755 162 0.0000 -0.2192249 -5.9654 163 -0.2186868 -5.9508 164 -0.2170099 -5.9051 165 -0.2157716 -5.8714 166 -0.2143242 -5.8321 167 -0.2134702 -5.8088 168 -0.2129160 -5.7937 ... ... ... 310 1.8627870 50.6890 ------------------------------------------------------------- HL-Gap 0.0263059 Eh 0.7158 eV Fermi-level -0.2620104 Eh -7.1297 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.287 27.401 7.774 2 6 C 3.856 0.028 20.060 6.370 3 6 C 3.862 -0.005 20.629 6.459 4 7 N 3.549 -0.087 22.929 7.112 5 6 C 3.863 -0.003 20.594 6.453 6 6 C 3.858 0.028 20.072 6.372 7 7 N 2.676 -0.289 27.441 7.780 8 42 Mo 5.054 0.358 373.212 39.734 9 7 N 2.674 -0.295 27.591 7.801 10 6 C 3.867 0.030 20.031 6.364 11 6 C 3.857 -0.003 20.592 6.454 12 1 H 0.924 0.029 2.600 2.521 13 1 H 0.923 0.024 2.676 2.558 14 1 H 0.924 0.065 2.136 2.286 15 1 H 0.923 0.037 2.489 2.467 16 1 H 0.923 0.030 2.582 2.513 17 1 H 0.922 0.021 2.714 2.577 18 1 H 0.924 0.067 2.124 2.279 19 1 H 0.923 0.039 2.467 2.456 20 1 H 0.923 0.032 2.562 2.503 21 1 H 0.922 0.020 2.737 2.587 22 1 H 0.924 0.069 2.093 2.262 23 1 H 0.923 0.037 2.483 2.464 24 6 C 3.751 -0.109 22.644 6.786 25 6 C 3.839 0.060 19.551 6.290 26 6 C 3.806 -0.071 21.860 6.656 27 6 C 2.968 0.015 27.680 8.630 28 6 C 2.923 -0.038 28.943 8.822 29 6 C 2.923 -0.041 29.008 8.832 30 6 C 2.970 0.009 27.820 8.652 31 6 C 3.813 -0.067 21.771 6.641 32 6 C 2.970 0.016 27.642 8.624 33 6 C 2.925 -0.036 28.903 8.817 34 6 C 2.919 -0.031 28.763 8.795 35 6 C 2.920 -0.033 28.827 8.805 36 6 C 2.919 -0.031 28.770 8.796 37 6 C 2.924 -0.040 28.989 8.830 38 6 C 2.922 -0.044 29.085 8.844 39 6 C 2.922 -0.043 29.071 8.842 40 6 C 3.751 -0.107 22.605 6.780 41 6 C 3.850 0.056 19.600 6.297 42 6 C 3.807 -0.070 21.826 6.651 43 6 C 2.969 0.007 27.852 8.657 44 6 C 2.923 -0.042 29.032 8.836 45 6 C 2.923 -0.041 29.022 8.835 46 6 C 2.971 0.010 27.788 8.647 47 6 C 3.813 -0.067 21.781 6.643 48 6 C 2.971 0.017 27.627 8.622 49 6 C 2.924 -0.039 28.979 8.828 50 6 C 2.919 -0.032 28.809 8.802 51 6 C 2.920 -0.035 28.880 8.813 52 6 C 2.919 -0.032 28.802 8.801 53 6 C 2.925 -0.038 28.938 8.822 54 6 C 2.923 -0.041 29.027 8.835 55 6 C 2.924 -0.042 29.041 8.837 56 6 C 3.751 -0.106 22.585 6.777 57 6 C 3.837 0.058 19.574 6.294 58 6 C 3.804 -0.069 21.823 6.651 59 6 C 2.965 0.011 27.772 8.644 60 6 C 2.924 -0.044 29.099 8.846 61 6 C 2.923 -0.043 29.079 8.843 62 6 C 2.970 0.009 27.803 8.649 63 6 C 3.813 -0.067 21.766 6.640 64 6 C 2.969 0.018 27.614 8.620 65 6 C 2.925 -0.039 28.963 8.826 66 6 C 2.919 -0.032 28.786 8.798 67 6 C 2.920 -0.035 28.875 8.812 68 6 C 2.919 -0.031 28.780 8.797 69 6 C 2.924 -0.036 28.893 8.815 70 6 C 2.923 -0.040 28.993 8.830 71 6 C 2.925 -0.041 29.009 8.833 72 1 H 0.925 0.038 2.475 2.460 73 1 H 0.925 0.041 2.438 2.442 74 1 H 0.925 0.038 2.473 2.459 75 1 H 0.923 0.049 2.337 2.391 76 1 H 0.924 0.038 2.471 2.458 77 1 H 0.924 0.041 2.430 2.438 78 1 H 0.925 0.049 2.329 2.386 79 1 H 0.925 0.024 2.675 2.557 80 1 H 0.924 0.047 2.352 2.398 81 1 H 0.924 0.047 2.354 2.399 82 1 H 0.926 0.028 2.610 2.527 83 1 H 0.926 0.026 2.638 2.540 84 1 H 0.926 0.026 2.642 2.542 85 1 H 0.926 0.028 2.618 2.530 86 1 H 0.925 0.029 2.600 2.522 87 1 H 0.925 0.028 2.615 2.529 88 1 H 0.926 0.030 2.586 2.515 89 1 H 0.925 0.035 2.512 2.478 90 1 H 0.925 0.035 2.510 2.477 91 1 H 0.925 0.037 2.492 2.469 92 1 H 0.924 0.057 2.232 2.336 93 1 H 0.924 0.049 2.331 2.388 94 1 H 0.924 0.034 2.529 2.487 95 1 H 0.925 0.028 2.611 2.527 96 1 H 0.926 0.028 2.610 2.526 97 1 H 0.924 0.046 2.366 2.405 98 1 H 0.924 0.046 2.366 2.406 99 1 H 0.925 0.030 2.592 2.518 100 1 H 0.926 0.029 2.599 2.521 101 1 H 0.926 0.028 2.616 2.529 102 1 H 0.926 0.028 2.616 2.529 103 1 H 0.926 0.029 2.605 2.524 104 1 H 0.925 0.027 2.630 2.536 105 1 H 0.925 0.031 2.574 2.509 106 1 H 0.924 0.040 2.454 2.450 107 1 H 0.925 0.039 2.463 2.454 108 1 H 0.925 0.035 2.521 2.483 109 1 H 0.923 0.052 2.293 2.368 110 1 H 0.924 0.035 2.511 2.478 111 1 H 0.924 0.036 2.497 2.471 112 1 H 0.926 0.032 2.562 2.503 113 1 H 0.925 0.027 2.636 2.539 114 1 H 0.924 0.047 2.352 2.398 115 1 H 0.924 0.048 2.343 2.394 116 1 H 0.925 0.028 2.612 2.527 117 1 H 0.926 0.028 2.610 2.526 118 1 H 0.926 0.027 2.636 2.539 119 1 H 0.926 0.027 2.632 2.537 120 1 H 0.926 0.028 2.620 2.531 121 1 H 0.926 0.026 2.642 2.542 122 1 H 0.926 0.027 2.635 2.538 123 7 N 2.560 -0.512 33.721 8.624 124 1 H 0.860 0.123 1.602 1.983 125 1 H 0.860 0.121 1.619 1.993 Mol. C6AA /au·bohr⁶ : 178385.163079 Mol. C8AA /au·bohr⁸ : 4670361.846690 Mol. α(0) /au : 672.324522 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 3.228 -- 25 C 1.009 2 C 1.004 8 Mo 0.992 2 6 C 3.990 -- 1 N 1.004 3 C 0.984 20 H 0.957 21 H 0.948 3 6 C 3.974 -- 2 C 0.984 4 N 0.976 23 H 0.966 22 H 0.949 4 7 N 3.458 -- 3 C 0.976 5 C 0.976 11 C 0.975 8 Mo 0.381 5 6 C 3.975 -- 6 C 0.985 4 N 0.976 19 H 0.965 18 H 0.952 6 6 C 3.990 -- 7 N 1.004 5 C 0.985 16 H 0.960 17 H 0.949 7 7 N 3.238 -- 41 C 1.010 8 Mo 1.006 6 C 1.004 8 42 Mo 5.234 -- 7 N 1.006 1 N 0.992 9 N 0.989 123 N 0.885 4 N 0.381 9 7 N 3.226 -- 57 C 1.011 10 C 1.004 8 Mo 0.989 10 6 C 3.990 -- 9 N 1.004 11 C 0.983 12 H 0.959 13 H 0.945 11 6 C 3.974 -- 10 C 0.983 4 N 0.975 15 H 0.966 14 H 0.952 12 1 H 0.998 -- 10 C 0.959 13 1 H 0.998 -- 10 C 0.945 14 1 H 0.995 -- 11 C 0.952 15 1 H 0.997 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.960 17 1 H 0.998 -- 6 C 0.949 18 1 H 0.995 -- 5 C 0.952 19 1 H 0.997 -- 5 C 0.965 20 1 H 0.998 -- 2 C 0.957 21 1 H 0.997 -- 2 C 0.948 22 1 H 0.995 -- 3 C 0.949 23 1 H 0.997 -- 3 C 0.966 24 6 C 3.992 -- 25 C 0.996 74 H 0.986 72 H 0.983 73 H 0.982 25 6 C 3.980 -- 1 N 1.009 24 C 0.996 26 C 0.934 75 H 0.932 26 6 C 3.990 -- 27 C 1.025 76 H 0.972 77 H 0.954 25 C 0.934 27 6 C 3.987 -- 39 C 1.406 28 C 1.386 26 C 1.025 30 C 0.103 28 6 C 3.989 -- 29 C 1.459 27 C 1.386 78 H 0.934 38 C 0.106 29 6 C 3.992 -- 28 C 1.459 30 C 1.399 79 H 0.965 39 C 0.107 30 6 C 3.983 -- 38 C 1.414 29 C 1.399 31 C 0.999 27 C 0.103 31 6 C 3.997 -- 32 C 1.004 30 C 0.999 80 H 0.961 81 H 0.959 32 6 C 3.988 -- 37 C 1.417 33 C 1.406 31 C 1.004 35 C 0.110 33 6 C 3.992 -- 34 C 1.452 32 C 1.406 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.452 35 C 1.433 83 H 0.971 37 C 0.109 35 6 C 3.992 -- 36 C 1.441 34 C 1.433 84 H 0.970 32 C 0.110 36 6 C 3.992 -- 35 C 1.441 37 C 1.439 85 H 0.971 33 C 0.112 37 6 C 3.991 -- 36 C 1.439 32 C 1.417 86 H 0.969 34 C 0.109 38 6 C 3.990 -- 39 C 1.445 30 C 1.414 87 H 0.969 28 C 0.106 39 6 C 3.987 -- 38 C 1.445 27 C 1.406 88 H 0.969 29 C 0.107 40 6 C 3.994 -- 41 C 0.992 90 H 0.985 91 H 0.984 89 H 0.983 41 6 C 3.980 -- 7 N 1.010 40 C 0.992 42 C 0.944 92 H 0.926 42 6 C 3.991 -- 43 C 1.020 94 H 0.972 93 H 0.950 41 C 0.944 43 6 C 3.986 -- 44 C 1.405 55 C 1.401 42 C 1.020 46 C 0.104 44 6 C 3.989 -- 45 C 1.451 43 C 1.405 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.451 46 C 1.408 96 H 0.970 55 C 0.110 46 6 C 3.984 -- 54 C 1.408 45 C 1.408 47 C 0.998 43 C 0.104 47 6 C 3.997 -- 48 C 0.999 46 C 0.998 98 H 0.964 97 H 0.963 48 6 C 3.988 -- 49 C 1.417 53 C 1.406 47 C 0.999 51 C 0.110 49 6 C 3.991 -- 50 C 1.440 48 C 1.417 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.440 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.452 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.452 46 C 1.408 104 H 0.969 44 C 0.105 55 6 C 3.990 -- 54 C 1.452 43 C 1.401 105 H 0.966 45 C 0.110 56 6 C 3.992 -- 57 C 0.986 108 H 0.986 107 H 0.979 106 H 0.974 57 6 C 3.981 -- 9 N 1.011 56 C 0.986 58 C 0.947 109 H 0.925 58 6 C 3.989 -- 59 C 1.020 110 H 0.969 111 H 0.967 57 C 0.947 59 6 C 3.987 -- 60 C 1.406 71 C 1.398 58 C 1.020 62 C 0.105 60 6 C 3.989 -- 61 C 1.445 59 C 1.406 112 H 0.968 70 C 0.108 61 6 C 3.990 -- 60 C 1.445 62 C 1.414 113 H 0.969 71 C 0.106 62 6 C 3.984 -- 61 C 1.414 70 C 1.401 63 C 1.006 59 C 0.105 63 6 C 3.997 -- 62 C 1.006 64 C 0.999 114 H 0.961 115 H 0.957 64 6 C 3.988 -- 65 C 1.413 69 C 1.410 63 C 0.999 67 C 0.110 65 6 C 3.991 -- 66 C 1.443 64 C 1.413 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 65 C 1.443 67 C 1.438 117 H 0.971 69 C 0.111 67 6 C 3.992 -- 66 C 1.438 68 C 1.436 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.448 67 C 1.436 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.448 64 C 1.410 120 H 0.969 66 C 0.111 70 6 C 3.991 -- 71 C 1.459 62 C 1.401 121 H 0.967 60 C 0.108 71 6 C 3.989 -- 70 C 1.459 59 C 1.398 122 H 0.964 61 C 0.106 72 1 H 0.998 -- 24 C 0.983 73 1 H 0.998 -- 24 C 0.982 74 1 H 0.998 -- 24 C 0.986 75 1 H 0.996 -- 25 C 0.932 76 1 H 0.998 -- 26 C 0.972 77 1 H 0.998 -- 26 C 0.954 78 1 H 0.997 -- 28 C 0.934 79 1 H 0.999 -- 29 C 0.965 80 1 H 0.997 -- 31 C 0.961 81 1 H 0.997 -- 31 C 0.959 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.970 85 1 H 0.999 -- 36 C 0.971 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.969 89 1 H 0.998 -- 40 C 0.983 90 1 H 0.998 -- 40 C 0.985 91 1 H 0.998 -- 40 C 0.984 92 1 H 0.996 -- 41 C 0.926 93 1 H 0.997 -- 42 C 0.950 94 1 H 0.998 -- 42 C 0.972 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.963 98 1 H 0.997 -- 47 C 0.964 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.966 106 1 H 0.998 -- 56 C 0.974 107 1 H 0.998 -- 56 C 0.979 108 1 H 0.998 -- 56 C 0.986 109 1 H 0.997 -- 57 C 0.925 110 1 H 0.998 -- 58 C 0.969 111 1 H 0.998 -- 58 C 0.967 112 1 H 0.999 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.961 115 1 H 0.997 -- 63 C 0.957 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.969 121 1 H 0.999 -- 70 C 0.967 122 1 H 0.999 -- 71 C 0.964 123 7 N 2.896 -- 124 H 0.943 125 H 0.943 8 Mo 0.885 124 1 H 0.978 -- 123 N 0.943 125 1 H 0.979 -- 123 N 0.943 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.176 -1.416 -1.219 full: 0.302 -1.740 -1.199 5.425 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -20.052 11.208 44.213 12.203 -0.175 -24.161 q+dip: -24.257 14.124 51.309 12.623 -2.548 -27.052 full: -26.066 15.146 51.315 13.453 -1.966 -25.249 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 880.0891919 center of mass at/Å : -2.8233056 -4.2140447 4.4618612 moments of inertia/u·Å² : 0.6284575E+04 0.3110456E+05 0.3437598E+05 rotational constants/cm⁻¹ : 0.2682382E-02 0.5419666E-03 0.4903899E-03 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4500775 2 6 C 3 6 C 1.5324622 3 6 C 4 7 N 1.4598104 4 7 N 5 6 C 1.4604653 5 6 C 6 6 C 1.5305738 6 6 C 7 7 N 1.4495455 1 7 N 8 42 Mo 1.9628328 7 7 N 8 42 Mo 1.9555214 8 42 Mo 9 7 N 1.9642016 (max) 9 7 N 10 6 C 1.4505089 4 7 N 11 6 C 1.4610954 10 6 C 11 6 C 1.5317657 10 6 C 12 1 H 1.0965363 10 6 C 13 1 H 1.1028421 11 6 C 14 1 H 1.0935671 11 6 C 15 1 H 1.1009223 6 6 C 16 1 H 1.0982034 6 6 C 17 1 H 1.1058826 5 6 C 18 1 H 1.0935692 5 6 C 19 1 H 1.1013226 2 6 C 20 1 H 1.0983141 2 6 C 21 1 H 1.1067293 3 6 C 22 1 H 1.0917203 3 6 C 23 1 H 1.1014005 1 7 N 25 6 C 1.4451958 24 6 C 25 6 C 1.5349655 27 6 C 28 6 C 1.3925606 28 6 C 29 6 C 1.3814365 29 6 C 30 6 C 1.3908319 32 6 C 33 6 C 1.3907319 33 6 C 34 6 C 1.3829593 34 6 C 35 6 C 1.3854641 35 6 C 36 6 C 1.3840787 32 6 C 37 6 C 1.3884716 36 6 C 37 6 C 1.3850129 30 6 C 38 6 C 1.3882131 27 6 C 39 6 C 1.3899391 38 6 C 39 6 C 1.3843753 7 7 N 41 6 C 1.4406567 40 6 C 41 6 C 1.5351328 43 6 C 44 6 C 1.3898309 44 6 C 45 6 C 1.3825209 45 6 C 46 6 C 1.3893437 48 6 C 49 6 C 1.3882017 49 6 C 50 6 C 1.3848629 50 6 C 51 6 C 1.3839518 51 6 C 52 6 C 1.3855347 48 6 C 53 6 C 1.3905271 52 6 C 53 6 C 1.3828195 46 6 C 54 6 C 1.3890973 43 6 C 55 6 C 1.3907098 54 6 C 55 6 C 1.3824896 9 7 N 57 6 C 1.4430280 56 6 C 57 6 C 1.5385335 59 6 C 60 6 C 1.3907542 60 6 C 61 6 C 1.3840220 61 6 C 62 6 C 1.3879302 64 6 C 65 6 C 1.3892372 65 6 C 66 6 C 1.3842372 66 6 C 67 6 C 1.3847499 67 6 C 68 6 C 1.3851718 64 6 C 69 6 C 1.3897379 68 6 C 69 6 C 1.3835318 62 6 C 70 6 C 1.3904102 59 6 C 71 6 C 1.3918659 70 6 C 71 6 C 1.3811115 24 6 C 72 1 H 1.0880181 24 6 C 73 1 H 1.0869057 24 6 C 74 1 H 1.0877223 25 6 C 75 1 H 1.0998581 26 6 C 76 1 H 1.0916719 26 6 C 77 1 H 1.0940929 28 6 C 78 1 H 1.0856867 29 6 C 79 1 H 1.0816824 31 6 C 80 1 H 1.0934040 31 6 C 81 1 H 1.0943739 33 6 C 82 1 H 1.0811340 34 6 C 83 1 H 1.0807140 35 6 C 84 1 H 1.0797692 36 6 C 85 1 H 1.0805545 37 6 C 86 1 H 1.0817184 38 6 C 87 1 H 1.0815988 39 6 C 88 1 H 1.0812094 40 6 C 89 1 H 1.0887577 40 6 C 90 1 H 1.0877356 40 6 C 91 1 H 1.0879288 41 6 C 92 1 H 1.0957723 42 6 C 93 1 H 1.0959071 42 6 C 94 1 H 1.0917833 44 6 C 95 1 H 1.0812537 45 6 C 96 1 H 1.0810427 47 6 C 97 1 H 1.0929604 47 6 C 98 1 H 1.0930512 49 6 C 99 1 H 1.0815088 50 6 C 100 1 H 1.0808920 51 6 C 101 1 H 1.0804789 52 6 C 102 1 H 1.0808797 53 6 C 103 1 H 1.0809296 54 6 C 104 1 H 1.0817159 55 6 C 105 1 H 1.0816897 56 6 C 106 1 H 1.0904898 56 6 C 107 1 H 1.0869443 56 6 C 108 1 H 1.0876606 57 6 C 109 1 H 1.0992207 58 6 C 110 1 H 1.0935403 58 6 C 111 1 H 1.0936790 60 6 C 112 1 H 1.0800578 61 6 C 113 1 H 1.0818743 63 6 C 114 1 H 1.0935469 63 6 C 115 1 H 1.0946789 65 6 C 116 1 H 1.0815282 66 6 C 117 1 H 1.0809419 67 6 C 118 1 H 1.0806898 68 6 C 119 1 H 1.0808716 69 6 C 120 1 H 1.0806912 70 6 C 121 1 H 1.0811941 71 6 C 122 1 H 1.0806190 123 7 N 124 1 H 1.0148759 (min) 123 7 N 125 1 H 1.0156367 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0887879 1.1067293 1.0797692 6 C 6 C 42 1.4078609 1.5385335 1.3811115 1 H 7 N 2 1.0152563 1.0156367 1.0148759 6 C 7 N 9 1.4511537 1.4610954 1.4406567 7 N 42 Mo 3 1.9608520 1.9642016 1.9555214 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -1.39 5.45 10.60 12.50 12.88 18.25 eigval : 20.03 21.25 22.74 26.04 28.29 35.51 eigval : 37.89 40.60 43.36 45.57 51.27 52.88 eigval : 54.76 62.56 63.84 74.79 86.10 95.64 eigval : 98.92 111.10 116.18 136.78 141.06 144.57 eigval : 148.47 155.87 156.83 162.48 166.04 180.06 eigval : 186.87 195.34 200.15 202.78 211.79 219.73 eigval : 224.55 241.97 247.04 250.36 256.61 260.62 eigval : 270.82 276.91 278.44 288.98 293.19 299.36 eigval : 310.02 317.25 319.77 327.32 333.97 337.69 eigval : 351.63 357.31 368.28 370.56 371.15 372.31 eigval : 374.49 375.38 378.57 380.92 384.83 388.52 eigval : 393.15 399.68 406.36 422.34 424.19 426.37 eigval : 432.49 437.58 444.69 445.65 449.09 491.29 eigval : 491.57 496.07 516.22 523.39 527.90 546.44 eigval : 555.40 570.81 571.86 574.19 579.97 582.94 eigval : 590.55 590.99 591.49 611.02 611.45 611.48 eigval : 643.20 644.90 649.73 657.51 662.69 666.59 eigval : 680.59 700.13 701.11 736.85 739.65 743.31 eigval : 754.38 763.63 785.69 793.02 802.81 814.63 eigval : 819.88 828.31 830.28 835.83 837.60 840.83 eigval : 854.13 860.51 873.41 873.79 877.39 878.25 eigval : 878.46 879.17 880.94 881.72 885.32 888.14 eigval : 898.32 898.84 900.22 900.73 906.89 907.25 eigval : 914.04 916.71 917.41 925.31 928.61 929.65 eigval : 929.78 930.43 930.48 930.66 932.46 933.86 eigval : 934.07 935.07 936.11 938.07 959.68 965.53 eigval : 983.02 984.25 986.54 987.30 987.47 987.85 eigval : 1017.52 1021.10 1021.59 1029.91 1033.71 1035.44 eigval : 1054.51 1057.33 1066.28 1069.74 1073.89 1079.14 eigval : 1084.25 1084.58 1085.34 1085.45 1087.11 1088.81 eigval : 1098.57 1117.33 1118.20 1121.39 1122.89 1126.93 eigval : 1137.24 1137.72 1139.26 1144.10 1149.74 1149.93 eigval : 1154.69 1157.90 1169.41 1179.83 1180.68 1181.28 eigval : 1184.38 1194.37 1197.82 1199.24 1200.10 1200.57 eigval : 1202.45 1204.02 1206.76 1210.12 1212.42 1213.02 eigval : 1216.90 1219.48 1222.00 1222.51 1226.16 1226.88 eigval : 1242.00 1242.73 1244.23 1250.85 1251.57 1255.51 eigval : 1264.52 1269.29 1270.51 1274.55 1275.92 1277.49 eigval : 1286.18 1291.73 1293.58 1296.21 1301.09 1302.33 eigval : 1303.16 1305.09 1306.13 1308.88 1322.46 1323.96 eigval : 1324.00 1325.34 1325.66 1325.72 1329.70 1329.94 eigval : 1330.94 1334.34 1335.31 1337.18 1345.78 1346.77 eigval : 1383.53 1393.32 1396.75 1418.06 1418.50 1418.96 eigval : 1438.82 1439.38 1439.80 1446.11 1454.98 1456.40 eigval : 1456.66 1458.91 1462.03 1463.30 1465.41 1471.47 eigval : 1479.99 1480.01 1480.22 1488.62 1488.76 1489.80 eigval : 1491.05 1495.08 1497.61 1498.72 1499.02 1501.15 eigval : 1505.96 1508.09 1510.13 1576.58 1578.79 1581.02 eigval : 1585.69 1589.58 1590.73 1591.16 1602.63 1602.99 eigval : 1603.16 1605.87 1608.41 1609.01 2757.78 2769.09 eigval : 2811.63 2852.94 2854.53 2856.58 2860.00 2871.32 eigval : 2885.20 2888.02 2913.97 2917.71 2923.90 2939.35 eigval : 2943.47 2944.79 2947.98 2954.44 2956.47 2957.70 eigval : 2959.10 2961.78 2961.88 2968.45 2970.90 2971.63 eigval : 2980.58 2995.76 3012.99 3015.97 3022.84 3023.30 eigval : 3023.65 3028.57 3030.99 3034.87 3038.56 3055.21 eigval : 3055.85 3057.28 3058.19 3059.56 3060.28 3061.52 eigval : 3063.43 3064.54 3064.83 3065.27 3067.20 3069.17 eigval : 3070.05 3070.18 3072.02 3075.80 3076.15 3076.20 eigval : 3076.71 3077.07 3080.93 3084.99 3085.99 3086.11 eigval : 3094.68 3345.90 3362.21 reduced masses (amu) 1: 18.18 2: 12.81 3: 14.93 4: 14.01 5: 18.13 6: 17.68 7: 17.13 8: 17.83 9: 11.02 10: 10.96 11: 11.49 12: 10.61 13: 10.74 14: 11.20 15: 12.83 16: 10.67 17: 13.13 18: 13.73 19: 9.78 20: 10.15 21: 11.46 22: 11.54 23: 12.10 24: 10.70 25: 15.69 26: 10.23 27: 10.61 28: 10.45 29: 16.54 30: 13.45 31: 10.70 32: 11.47 33: 12.85 34: 13.09 35: 8.94 36: 12.61 37: 17.36 38: 13.94 39: 13.47 40: 12.64 41: 17.04 42: 10.64 43: 9.64 44: 18.89 45: 10.97 46: 10.20 47: 14.44 48: 19.44 49: 11.42 50: 11.20 51: 6.59 52: 8.25 53: 7.26 54: 15.50 55: 10.07 56: 16.22 57: 24.08 58: 9.16 59: 17.17 60: 9.71 61: 10.01 62: 9.63 63: 8.35 64: 11.08 65: 8.71 66: 10.13 67: 8.57 68: 15.83 69: 8.89 70: 8.88 71: 8.86 72: 8.90 73: 10.37 74: 9.94 75: 8.61 76: 14.72 77: 9.09 78: 10.57 79: 10.17 80: 10.49 81: 8.12 82: 10.57 83: 11.12 84: 13.11 85: 13.02 86: 24.31 87: 11.14 88: 10.06 89: 10.58 90: 9.55 91: 10.42 92: 10.29 93: 11.10 94: 10.94 95: 11.97 96: 10.38 97: 5.96 98: 10.28 99: 10.26 100: 9.78 101: 9.71 102: 9.92 103: 11.14 104: 11.11 105: 11.13 106: 11.16 107: 11.18 108: 11.14 109: 9.66 110: 10.09 111: 9.69 112: 10.30 113: 10.06 114: 9.68 115: 10.73 116: 9.67 117: 9.98 118: 5.33 119: 6.23 120: 4.61 121: 6.97 122: 6.39 123: 6.48 124: 6.70 125: 8.93 126: 8.76 127: 7.72 128: 8.12 129: 8.30 130: 9.34 131: 8.18 132: 8.36 133: 7.98 134: 8.27 135: 7.31 136: 4.59 137: 3.33 138: 3.43 139: 3.39 140: 3.42 141: 6.41 142: 7.01 143: 8.78 144: 8.47 145: 3.93 146: 4.68 147: 4.28 148: 3.76 149: 6.38 150: 6.10 151: 7.00 152: 3.54 153: 3.91 154: 3.19 155: 4.04 156: 3.87 157: 4.34 158: 4.35 159: 4.23 160: 4.80 161: 4.31 162: 3.94 163: 4.57 164: 4.96 165: 4.05 166: 3.87 167: 7.70 168: 7.83 169: 8.27 170: 7.40 171: 9.51 172: 10.80 173: 9.08 174: 10.69 175: 8.48 176: 8.68 177: 8.68 178: 7.78 179: 7.58 180: 7.55 181: 6.46 182: 7.14 183: 7.50 184: 8.21 185: 6.66 186: 7.80 187: 7.49 188: 6.77 189: 6.82 190: 6.83 191: 7.77 192: 8.05 193: 7.09 194: 4.19 195: 4.23 196: 4.75 197: 6.84 198: 7.05 199: 3.15 200: 4.28 201: 3.37 202: 5.75 203: 3.04 204: 2.23 205: 3.77 206: 5.52 207: 9.03 208: 1.26 209: 1.31 210: 1.30 211: 4.52 212: 4.30 213: 2.53 214: 2.78 215: 2.02 216: 1.95 217: 1.96 218: 2.55 219: 3.08 220: 4.94 221: 5.71 222: 5.51 223: 5.18 224: 4.66 225: 5.40 226: 7.08 227: 7.65 228: 7.74 229: 3.87 230: 5.24 231: 5.50 232: 7.66 233: 7.89 234: 6.61 235: 4.10 236: 4.13 237: 5.35 238: 6.88 239: 7.05 240: 6.36 241: 3.89 242: 3.36 243: 3.42 244: 4.16 245: 4.45 246: 4.58 247: 5.08 248: 4.38 249: 4.80 250: 4.27 251: 3.87 252: 10.60 253: 10.33 254: 4.51 255: 6.78 256: 8.77 257: 9.88 258: 10.93 259: 9.91 260: 5.43 261: 4.45 262: 4.40 263: 3.89 264: 3.87 265: 3.12 266: 3.07 267: 3.10 268: 9.23 269: 9.29 270: 9.38 271: 8.62 272: 8.68 273: 8.55 274: 1.95 275: 1.93 276: 2.04 277: 2.20 278: 2.24 279: 2.25 280: 2.19 281: 2.14 282: 2.13 283: 8.95 284: 9.04 285: 8.84 286: 1.99 287: 1.95 288: 1.76 289: 1.68 290: 1.67 291: 7.50 292: 4.07 293: 8.57 294: 9.36 295: 1.70 296: 1.73 297: 1.75 298: 11.48 299: 11.51 300: 11.54 301: 2.19 302: 11.48 303: 11.47 304: 11.48 305: 11.48 306: 11.48 307: 11.47 308: 11.49 309: 11.51 310: 11.51 311: 1.77 312: 1.77 313: 1.78 314: 1.72 315: 1.72 316: 1.75 317: 1.71 318: 1.75 319: 1.62 320: 1.62 321: 1.61 322: 1.75 323: 1.74 324: 1.92 325: 1.92 326: 1.78 327: 1.89 328: 1.72 329: 1.72 330: 1.98 331: 1.54 332: 1.53 333: 1.58 334: 1.48 335: 1.71 336: 1.70 337: 1.72 338: 1.76 339: 1.82 340: 1.83 341: 1.81 342: 1.95 343: 1.90 344: 1.71 345: 1.40 346: 1.58 347: 1.49 348: 1.78 349: 1.80 350: 1.78 351: 1.79 352: 1.77 353: 1.77 354: 1.78 355: 1.83 356: 1.76 357: 1.76 358: 1.77 359: 1.87 360: 1.78 361: 1.84 362: 1.84 363: 1.87 364: 1.87 365: 1.84 366: 1.87 367: 1.85 368: 1.85 369: 1.86 370: 1.86 371: 1.92 372: 1.92 373: 1.90 374: 1.68 375: 1.92 IR intensities (km·mol⁻¹) 1: 0.05 2: 0.05 3: 0.03 4: 0.03 5: 0.03 6: 0.01 7: 0.12 8: 0.02 9: 0.05 10: 0.10 11: 0.11 12: 0.02 13: 0.01 14: 0.01 15: 0.08 16: 0.15 17: 0.06 18: 0.25 19: 0.14 20: 0.02 21: 0.08 22: 0.40 23: 0.43 24: 0.13 25: 0.35 26: 0.03 27: 0.08 28: 0.14 29: 0.45 30: 0.85 31: 0.68 32: 0.60 33: 1.64 34: 2.50 35: 1.34 36: 0.60 37: 2.31 38: 1.53 39: 0.40 40: 2.09 41: 2.98 42: 0.21 43: 1.48 44: 0.47 45: 0.81 46: 1.22 47: 2.37 48: 0.36 49: 0.32 50: 1.22 51: 0.46 52: 1.19 53: 1.28 54: 0.87 55: 1.12 56: 2.58 57: 4.62 58: 2.20 59: 12.11 60: 2.00 61: 0.39 62: 0.02 63: 5.20 64: 9.36 65: 10.02 66: 37.26 67: 45.01 68: 46.56 69: 9.61 70: 0.69 71: 0.11 72: 0.32 73: 4.73 74: 5.50 75: 0.50 76: 65.19 77: 0.78 78: 13.02 79: 4.50 80: 14.77 81: 2.84 82: 3.26 83: 24.48 84: 60.12 85: 63.28 86: 89.33 87: 22.22 88: 4.79 89: 16.46 90: 5.92 91: 0.34 92: 0.89 93: 19.65 94: 5.57 95: 18.11 96: 8.07 97:107.27 98: 3.27 99: 2.17 100: 7.39 101: 0.57 102: 1.37 103: 0.23 104: 0.14 105: 0.18 106: 0.25 107: 0.20 108: 0.10 109: 10.73 110: 8.29 111: 4.31 112: 0.83 113: 1.41 114: 4.02 115: 0.47 116: 7.47 117: 3.86 118: 11.96 119: 7.51 120: 20.03 121: 24.64 122: 18.85 123: 7.26 124: 13.60 125: 3.29 126: 2.41 127: 11.08 128: 8.58 129: 10.63 130: 2.08 131: 28.21 132: 10.07 133: 46.91 134: 11.70 135: 11.44 136: 3.33 137: 0.09 138: 0.13 139: 1.09 140: 0.02 141: 0.73 142: 1.79 143: 7.10 144: 4.79 145: 4.85 146: 12.35 147: 1.43 148: 0.54 149: 6.15 150: 6.90 151: 8.04 152: 1.54 153: 0.74 154: 1.64 155: 1.11 156: 0.82 157: 1.22 158: 1.25 159: 2.41 160: 3.09 161: 5.34 162: 0.92 163: 4.34 164: 3.24 165: 1.51 166: 0.29 167: 18.33 168: 11.54 169: 54.42 170: 29.70 171: 59.52 172: 1.76 173: 29.86 174: 2.52 175: 6.66 176: 8.21 177: 1.89 178: 3.64 179: 0.32 180: 18.15 181: 4.21 182: 35.38 183: 17.80 184: 30.17 185: 92.87 186: 48.44 187: 4.23 188: 0.15 189: 0.87 190: 0.40 191: 19.91 192: 70.43 193: 7.56 194: 1.15 195: 0.44 196: 7.37 197: 27.54 198: 63.72 199: 3.61 200: 14.95 201: 4.10 202: 57.19 203: 11.32 204: 6.65 205: 14.67 206: 7.27 207:132.41 208: 0.06 209: 0.58 210: 0.55 211: 50.92 212: 39.71 213: 12.96 214: 9.07 215: 0.23 216: 1.46 217: 1.12 218: 11.35 219: 17.80 220: 25.91 221: 82.93 222: 24.43 223: 11.37 224: 0.75 225: 23.24 226: 28.21 227: 15.43 228: 17.45 229: 29.68 230: 28.02 231: 19.68 232: 24.46 233: 8.96 234: 1.56 235: 3.54 236: 2.42 237: 29.54 238: 8.09 239: 3.50 240: 7.08 241: 3.26 242: 0.58 243: 1.80 244: 7.96 245: 35.43 246: 13.34 247: 1.51 248: 20.31 249: 18.76 250: 17.78 251: 17.30 252: 0.91 253: 3.12 254: 9.50 255: 14.47 256: 7.36 257: 8.00 258: 7.19 259: 9.26 260: 21.88 261: 5.60 262: 7.86 263: 5.53 264: 3.46 265: 2.32 266: 2.46 267: 3.97 268: 2.43 269: 1.75 270: 3.49 271: 4.71 272: 1.73 273: 0.56 274: 0.59 275: 0.26 276: 1.15 277: 0.70 278: 1.11 279: 3.10 280: 0.35 281: 2.35 282: 6.55 283: 8.59 284: 5.11 285: 5.36 286: 1.92 287: 2.86 288: 3.56 289: 0.45 290: 1.13 291: 45.55 292: 28.95 293: 24.80 294: 21.91 295: 3.18 296: 3.05 297: 1.32 298: 0.35 299: 2.01 300: 0.49 301: 7.83 302: 0.12 303: 0.28 304: 0.11 305: 11.62 306: 13.22 307: 13.26 308: 15.56 309: 20.82 310: 12.21 311:125.77 312:108.72 313: 70.58 314: 21.81 315: 30.34 316: 51.97 317:265.59 318: 50.19 319:138.69 320:130.40 321:110.71 322: 28.21 323: 68.09 324: 37.16 325: 39.53 326: 71.39 327: 54.51 328: 11.58 329: 35.80 330: 37.32 331: 84.53 332: 64.46 333: 58.64 334: 75.35 335: 64.35 336: 80.10 337: 17.06 338: 59.53 339: 46.98 340: 46.25 341: 46.68 342: 52.51 343: 79.18 344: 52.99 345: 50.05 346: 42.35 347: 40.12 348: 27.95 349: 62.64 350: 38.85 351: 40.17 352: 30.66 353: 22.92 354: 50.85 355: 98.74 356: 0.25 357: 1.53 358: 21.47 359:145.88 360: 47.22 361:118.90 362: 86.28 363: 94.63 364:169.64 365: 49.22 366: 40.31 367: 82.50 368:179.70 369: 97.52 370: 22.51 371: 58.73 372: 53.85 373: 61.55 374: 28.54 375: 39.10 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: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 1.3918284273230255 ................................................... : SETUP : :.................................................: : # frequencies 369 : : # 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 1.39 -3.55679 ( 0.00%) -2.11736 (100.00%) -2.11736 2 5.45 -2.74785 ( 0.01%) -1.71300 ( 99.99%) -1.71314 3 10.60 -2.35392 ( 0.20%) -1.51603 ( 99.80%) -1.51772 4 12.50 -2.25655 ( 0.39%) -1.46733 ( 99.61%) -1.47040 5 12.88 -2.23872 ( 0.44%) -1.45841 ( 99.56%) -1.46183 6 18.25 -2.03223 ( 1.74%) -1.35513 ( 98.26%) -1.36693 7 20.03 -1.97699 ( 2.51%) -1.32749 ( 97.49%) -1.34381 8 21.25 -1.94208 ( 3.16%) -1.31002 ( 96.84%) -1.32999 9 22.74 -1.90194 ( 4.10%) -1.28993 ( 95.90%) -1.31504 10 26.04 -1.82176 ( 6.85%) -1.24979 ( 93.15%) -1.28899 11 28.29 -1.77274 ( 9.30%) -1.22525 ( 90.70%) -1.27615 12 35.51 -1.63838 ( 20.28%) -1.15794 ( 79.72%) -1.25536 13 37.89 -1.59999 ( 24.80%) -1.13869 ( 75.20%) -1.25310 14 40.60 -1.55918 ( 30.30%) -1.11823 ( 69.70%) -1.25185 15 43.36 -1.52032 ( 36.13%) -1.09873 ( 63.87%) -1.25106 16 45.57 -1.49098 ( 40.84%) -1.08400 ( 59.16%) -1.25019 17 51.27 -1.42150 ( 52.51%) -1.04911 ( 47.49%) -1.24465 18 52.88 -1.40325 ( 55.58%) -1.03994 ( 44.42%) -1.24188 19 54.76 -1.38270 ( 59.00%) -1.02960 ( 41.00%) -1.23792 20 62.56 -1.30430 ( 71.03%) -0.99014 ( 28.97%) -1.21327 21 63.84 -1.29241 ( 72.66%) -0.98415 ( 27.34%) -1.20814 22 74.79 -1.19949 ( 83.35%) -0.93726 ( 16.65%) -1.15583 23 86.10 -1.11712 ( 89.79%) -0.89555 ( 10.21%) -1.09449 24 95.64 -1.05582 ( 93.05%) -0.86441 ( 6.95%) -1.04252 25 98.92 -1.03623 ( 93.87%) -0.85443 ( 6.13%) -1.02509 26 111.10 -0.96884 ( 96.06%) -0.82001 ( 3.94%) -0.96298 27 116.18 -0.94303 ( 96.68%) -0.80678 ( 3.32%) -0.93851 28 136.78 -0.84927 ( 98.25%) -0.75843 ( 1.75%) -0.84768 29 141.06 -0.83166 ( 98.45%) -0.74929 ( 1.55%) -0.83038 30 144.57 -0.81765 ( 98.59%) -0.74201 ( 1.41%) -0.81659 31 148.47 -0.80256 ( 98.73%) -0.73414 ( 1.27%) -0.80169 32 155.87 -0.77500 ( 98.95%) -0.71973 ( 1.05%) -0.77442 33 156.83 -0.77150 ( 98.98%) -0.71790 ( 1.02%) -0.77096 34 162.48 -0.75156 ( 99.11%) -0.70742 ( 0.89%) -0.75117 35 166.04 -0.73938 ( 99.18%) -0.70101 ( 0.82%) -0.73906 36 180.06 -0.69403 ( 99.41%) -0.67698 ( 0.59%) -0.69393 37 186.87 -0.67342 ( 99.49%) -0.66599 ( 0.51%) -0.67339 38 195.34 -0.64895 ( 99.57%) -0.65286 ( 0.43%) -0.64896 39 200.15 -0.63557 ( 99.61%) -0.64565 ( 0.39%) -0.63561 40 202.78 -0.62843 ( 99.63%) -0.64179 ( 0.37%) -0.62848 41 211.79 -0.60470 ( 99.69%) -0.62890 ( 0.31%) -0.60478 42 219.73 -0.58477 ( 99.73%) -0.61800 ( 0.27%) -0.58486 43 224.55 -0.57307 ( 99.75%) -0.61157 ( 0.25%) -0.57316 44 241.97 -0.53319 ( 99.82%) -0.58944 ( 0.18%) -0.53330 45 247.04 -0.52224 ( 99.83%) -0.58329 ( 0.17%) -0.52234 46 250.36 -0.51522 ( 99.84%) -0.57934 ( 0.16%) -0.51532 47 256.61 -0.50229 ( 99.86%) -0.57203 ( 0.14%) -0.50239 48 260.62 -0.49421 ( 99.86%) -0.56744 ( 0.14%) -0.49431 49 270.82 -0.47435 ( 99.88%) -0.55607 ( 0.12%) -0.47445 50 276.91 -0.46293 ( 99.89%) -0.54948 ( 0.11%) -0.46302 51 278.44 -0.46012 ( 99.90%) -0.54785 ( 0.10%) -0.46021 52 288.98 -0.44125 ( 99.91%) -0.53685 ( 0.09%) -0.44133 53 293.19 -0.43395 ( 99.92%) -0.53256 ( 0.08%) -0.43403 54 299.36 -0.42351 ( 99.92%) -0.52639 ( 0.08%) -0.42359 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.671E+32 35647.319 211.200 229.270 ROT 0.198E+09 888.752 2.981 40.945 INT 0.133E+41 36536.072 214.181 270.215 TR 0.253E+29 1481.254 4.968 46.180 TOT 38017.3258 219.1493 316.3949 1323.7961 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.605845E-01 0.110373E+01 0.150329E+00 0.953397E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.644447759316 Eh :: ::.................................................:: :: total energy -165.597845088461 Eh :: :: zero point energy 1.043142273098 Eh :: :: G(RRHO) w/o ZPVE -0.089744943952 Eh :: :: G(RRHO) contrib. 0.953397329145 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.597845088461 Eh | | TOTAL ENTHALPY -164.494118350387 Eh | | TOTAL FREE ENERGY -164.644447759316 Eh | | GRADIENT NORM 0.000686116853 Eh/α | | HOMO-LUMO GAP 0.715821036530 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:20.275 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 20.812 sec * cpu-time: 0 d, 0 h, 10 min, 31.298 sec * ratio c/w: 7.812 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.274 sec * cpu-time: 0 d, 0 h, 0 min, 2.188 sec * ratio c/w: 7.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.699 sec * cpu-time: 0 d, 0 h, 1 min, 49.240 sec * ratio c/w: 7.974 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 6.463 sec * cpu-time: 0 d, 0 h, 8 min, 37.790 sec * ratio c/w: 7.791 speedup