----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.292 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111121111211112 222 # atoms in fragment 1/2: 69 6 fragment masses (1/2) : 867.24 19.05 CMA distance (Bohr) : 7.092 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 234 : : # atomic orbitals 230 : : # shells 124 : : # electrons 234 : : 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 -129.3263266 -0.129326E+03 0.742E+00 1.47 0.0 T 2 -127.8089922 0.151733E+01 0.900E+00 0.13 1.0 T 3 -130.7528953 -0.294390E+01 0.324E+00 1.42 1.0 T 4 -130.6660516 0.868436E-01 0.307E+00 1.45 1.0 T 5 -130.7867990 -0.120747E+00 0.177E+00 1.04 1.0 T 6 -130.8072767 -0.204777E-01 0.676E-01 1.03 1.0 T 7 -130.8192523 -0.119756E-01 0.523E-01 1.30 1.0 T 8 -130.8222469 -0.299454E-02 0.258E-01 1.20 1.0 T 9 -130.8227758 -0.528878E-03 0.202E-01 1.20 1.0 T 10 -130.8232135 -0.437755E-03 0.119E-01 1.22 1.0 T 11 -130.8232811 -0.676012E-04 0.895E-02 1.21 1.0 T 12 -130.8233163 -0.351351E-04 0.809E-02 1.23 1.0 T 13 -130.8233766 -0.603773E-04 0.463E-02 1.22 1.0 T 14 -130.8234058 -0.291974E-04 0.284E-02 1.22 1.0 T 15 -130.8234088 -0.300220E-05 0.201E-02 1.22 1.0 T 16 -130.8234171 -0.823008E-05 0.650E-03 1.22 1.8 T 17 -130.8234176 -0.491728E-06 0.324E-03 1.22 3.6 T 18 -130.8234176 -0.759108E-07 0.196E-03 1.22 5.9 T 19 -130.8234177 -0.411679E-07 0.119E-03 1.22 9.7 T 20 -130.8234177 -0.118756E-07 0.705E-04 1.22 16.4 T 21 -130.8234177 -0.711970E-08 0.353E-04 1.22 32.7 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8640688 -23.5125 ... ... ... ... 112 2.0000 -0.4302749 -11.7084 113 2.0000 -0.4291028 -11.6765 114 2.0000 -0.4279648 -11.6455 115 2.0000 -0.4218471 -11.4790 116 2.0000 -0.4199051 -11.4262 117 1.0000 -0.3972706 -10.8103 118 1.0000 -0.3909603 -10.6386 (HOMO) 119 -0.3461705 -9.4198 (LUMO) 120 -0.3285915 -8.9414 121 -0.3208264 -8.7301 122 -0.3142544 -8.5513 123 -0.3004692 -8.1762 ... ... ... 230 1.7286885 47.0400 ------------------------------------------------------------- HL-Gap 0.0447899 Eh 1.2188 eV Fermi-level -0.3885477 Eh -10.5729 eV transition dipole moment (au) for excitation: 117 118 X Y Z -0.3848 0.4659 0.0887 total (au/Debye): 0.611 1.552 dE (eV) : 0.172 oscillator strength : 0.22191E-02 SCC (total) 0 d, 0 h, 0 min, 0.287 sec SCC setup ... 0 min, 0.002 sec ( 0.851%) Dispersion ... 0 min, 0.002 sec ( 0.684%) classical contributions ... 0 min, 0.000 sec ( 0.061%) integral evaluation ... 0 min, 0.009 sec ( 3.305%) iterations ... 0 min, 0.194 sec ( 67.397%) molecular gradient ... 0 min, 0.028 sec ( 9.730%) printout ... 0 min, 0.052 sec ( 17.951%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.270472306929 Eh :: :: total w/o Gsasa/hb -129.225315760633 Eh :: :: gradient norm 0.085475304703 Eh/a0 :: :: HOMO-LUMO gap 1.218793867469 eV :: ::.................................................:: :: SCC energy -130.823417692068 Eh :: :: -> isotropic ES 0.275571125694 Eh :: :: -> anisotropic ES -0.025488984159 Eh :: :: -> anisotropic XC 0.061857389622 Eh :: :: -> dispersion -0.110577141815 Eh :: :: -> Gsolv -0.117558966208 Eh :: :: -> Gelec -0.072402419912 Eh :: :: -> Gsasa -0.049680426167 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.548520153531 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999954 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 225 : : ANC micro-cycles 20 : : degrees of freedom 219 : :.................................................: : 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 1.0527270634752665E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010548 0.010627 0.010749 0.010852 0.010980 0.011197 0.011345 0.011460 0.011657 0.011928 0.011939 Highest eigenvalues 2.001783 2.070457 2.078895 2.209396 2.210224 2.211729 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -130.8234177 -0.130823E+03 0.172E-04 1.22 0.0 T 2 -130.8234177 0.233001E-09 0.223E-04 1.22 51.7 T 3 -130.8234177 -0.800071E-09 0.867E-05 1.22 133.2 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.028 sec * total energy : -129.2704723 Eh change -0.1777522E-08 Eh gradient norm : 0.0854753 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3758463 α lambda -0.1610740E-01 maximum displ.: 0.1030051 α in ANC's #34, #58, #29, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -130.9070500 -0.130907E+03 0.197E-01 1.28 0.0 T 2 -130.9070030 0.470508E-04 0.243E-01 1.31 1.0 T 3 -130.9073600 -0.356986E-03 0.941E-02 1.28 1.0 T 4 -130.9073042 0.557708E-04 0.689E-02 1.28 1.0 T 5 -130.9073688 -0.646125E-04 0.286E-02 1.29 1.0 T 6 -130.9073791 -0.103463E-04 0.886E-03 1.29 1.3 T 7 -130.9073789 0.240850E-06 0.708E-03 1.29 1.6 T 8 -130.9073796 -0.708519E-06 0.440E-03 1.29 2.6 T 9 -130.9073797 -0.105566E-06 0.338E-03 1.29 3.4 T 10 -130.9073798 -0.698930E-07 0.254E-03 1.29 4.5 T 11 -130.9073798 -0.516879E-07 0.167E-03 1.29 6.9 T 12 -130.9073798 -0.114042E-07 0.834E-04 1.29 13.8 T 13 -130.9073799 -0.176506E-07 0.409E-04 1.29 28.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.028 sec * total energy : -129.2817608 Eh change -0.1128846E-01 Eh gradient norm : 0.0379338 Eh/α predicted -0.9193475E-02 ( -18.56%) displ. norm : 0.4036971 α lambda -0.6128198E-02 maximum displ.: 0.1117293 α in ANC's #29, #1, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -130.9515253 -0.130952E+03 0.211E-01 1.31 0.0 T 2 -130.9513665 0.158805E-03 0.336E-01 1.35 1.0 T 3 -130.9518679 -0.501407E-03 0.723E-02 1.33 1.0 T 4 -130.9518348 0.331434E-04 0.557E-02 1.31 1.0 T 5 -130.9518744 -0.396168E-04 0.240E-02 1.32 1.0 T 6 -130.9518830 -0.862141E-05 0.981E-03 1.32 1.2 T 7 -130.9518833 -0.218676E-06 0.650E-03 1.32 1.8 T 8 -130.9518835 -0.202549E-06 0.397E-03 1.32 2.9 T 9 -130.9518835 -0.794140E-07 0.344E-03 1.32 3.4 T 10 -130.9518836 -0.641867E-07 0.189E-03 1.32 6.1 T 11 -130.9518836 -0.932530E-08 0.142E-03 1.32 8.2 T 12 -130.9518836 -0.260145E-07 0.874E-04 1.32 13.2 T 13 -130.9518837 -0.201206E-07 0.295E-04 1.32 39.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.028 sec * total energy : -129.2857037 Eh change -0.3942917E-02 Eh gradient norm : 0.0137490 Eh/α predicted -0.3567077E-02 ( -9.53%) displ. norm : 0.3672089 α lambda -0.1972822E-02 maximum displ.: 0.1422546 α in ANC's #1, #16, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -130.9573764 -0.130957E+03 0.149E-01 1.31 0.0 T 2 -130.9572499 0.126408E-03 0.256E-01 1.34 1.0 T 3 -130.9575083 -0.258387E-03 0.439E-02 1.33 1.0 T 4 -130.9574909 0.174192E-04 0.401E-02 1.32 1.0 T 5 -130.9575112 -0.203204E-04 0.127E-02 1.32 1.0 T 6 -130.9575133 -0.209358E-05 0.679E-03 1.32 1.7 T 7 -130.9575135 -0.130091E-06 0.296E-03 1.32 3.9 T 8 -130.9575135 -0.492835E-07 0.201E-03 1.32 5.7 T 9 -130.9575135 -0.156404E-07 0.193E-03 1.32 6.0 T 10 -130.9575135 -0.212884E-07 0.914E-04 1.32 12.6 T 11 -130.9575135 0.113169E-07 0.751E-04 1.32 15.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.028 sec * total energy : -129.2871641 Eh change -0.1460434E-02 Eh gradient norm : 0.0111233 Eh/α predicted -0.1119465E-02 ( -23.35%) displ. norm : 0.4545051 α lambda -0.1533652E-02 maximum displ.: 0.1901700 α in ANC's #16, #1, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -130.9552843 -0.130955E+03 0.149E-01 1.32 0.0 T 2 -130.9551768 0.107469E-03 0.260E-01 1.34 1.0 T 3 -130.9553798 -0.202926E-03 0.452E-02 1.33 1.0 T 4 -130.9553667 0.130655E-04 0.381E-02 1.32 1.0 T 5 -130.9553815 -0.147704E-04 0.136E-02 1.33 1.0 T 6 -130.9553837 -0.219068E-05 0.592E-03 1.33 2.0 T 7 -130.9553838 -0.973373E-07 0.293E-03 1.33 3.9 T 8 -130.9553838 -0.314856E-07 0.188E-03 1.33 6.1 T 9 -130.9553838 -0.299109E-07 0.139E-03 1.33 8.3 T 10 -130.9553838 -0.233524E-07 0.103E-03 1.33 11.2 T 11 -130.9553838 0.107863E-07 0.743E-04 1.33 15.5 T 12 -130.9553838 -0.194960E-07 0.325E-04 1.33 35.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.028 sec * total energy : -129.2882942 Eh change -0.1130047E-02 Eh gradient norm : 0.0093230 Eh/α predicted -0.9252389E-03 ( -18.12%) displ. norm : 0.4685675 α lambda -0.1038691E-02 maximum displ.: 0.2077636 α in ANC's #16, #1, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -130.9509610 -0.130951E+03 0.126E-01 1.33 0.0 T 2 -130.9508923 0.686547E-04 0.204E-01 1.34 1.0 T 3 -130.9510091 -0.116813E-03 0.433E-02 1.34 1.0 T 4 -130.9510031 0.605250E-05 0.380E-02 1.33 1.0 T 5 -130.9510103 -0.724008E-05 0.126E-02 1.34 1.0 T 6 -130.9510114 -0.110046E-05 0.392E-03 1.34 2.9 T 7 -130.9510114 -0.388765E-07 0.239E-03 1.33 4.8 T 8 -130.9510115 -0.293993E-07 0.173E-03 1.33 6.7 T 9 -130.9510115 -0.310979E-07 0.128E-03 1.33 9.1 T 10 -130.9510115 -0.542684E-08 0.817E-04 1.33 14.1 T 11 -130.9510115 0.245348E-08 0.601E-04 1.33 19.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -129.2890907 Eh change -0.7965358E-03 Eh gradient norm : 0.0080517 Eh/α predicted -0.6333806E-03 ( -20.48%) displ. norm : 0.5111357 α lambda -0.9030507E-03 maximum displ.: 0.2196237 α in ANC's #16, #1, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -130.9489997 -0.130949E+03 0.124E-01 1.35 0.0 T 2 -130.9489480 0.517962E-04 0.183E-01 1.35 1.0 T 3 -130.9490411 -0.931426E-04 0.476E-02 1.35 1.0 T 4 -130.9490390 0.207309E-05 0.415E-02 1.35 1.0 T 5 -130.9490427 -0.364356E-05 0.143E-02 1.35 1.0 T 6 -130.9490439 -0.127587E-05 0.333E-03 1.35 3.5 T 7 -130.9490440 -0.253568E-07 0.258E-03 1.35 4.5 T 8 -130.9490440 -0.268614E-07 0.210E-03 1.35 5.5 T 9 -130.9490440 -0.174357E-07 0.117E-03 1.35 9.8 T 10 -130.9490440 -0.796197E-08 0.792E-04 1.35 14.6 T 11 -130.9490440 -0.525876E-08 0.613E-04 1.35 18.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.028 sec * total energy : -129.2898309 Eh change -0.7401950E-03 Eh gradient norm : 0.0081526 Eh/α predicted -0.5694911E-03 ( -23.06%) displ. norm : 0.6107217 α lambda -0.1005971E-02 maximum displ.: 0.2472529 α in ANC's #1, #16, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -130.9487590 -0.130949E+03 0.153E-01 1.37 0.0 T 2 -130.9486906 0.683705E-04 0.210E-01 1.37 1.0 T 3 -130.9488222 -0.131620E-03 0.588E-02 1.37 1.0 T 4 -130.9488197 0.246343E-05 0.541E-02 1.37 1.0 T 5 -130.9488254 -0.569084E-05 0.171E-02 1.37 1.0 T 6 -130.9488272 -0.178113E-05 0.405E-03 1.37 2.8 T 7 -130.9488273 -0.503975E-07 0.286E-03 1.37 4.0 T 8 -130.9488273 -0.398471E-07 0.236E-03 1.37 4.9 T 9 -130.9488273 -0.157473E-07 0.132E-03 1.37 8.8 T 10 -130.9488273 -0.134144E-07 0.869E-04 1.37 13.3 T 11 -130.9488273 -0.455125E-08 0.793E-04 1.37 14.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -129.2906574 Eh change -0.8264642E-03 Eh gradient norm : 0.0085389 Eh/α predicted -0.6905910E-03 ( -16.44%) displ. norm : 0.6235452 α lambda -0.9472224E-03 maximum displ.: 0.2466601 α in ANC's #1, #16, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -130.9516334 -0.130952E+03 0.164E-01 1.39 0.0 T 2 -130.9515619 0.715569E-04 0.216E-01 1.39 1.0 T 3 -130.9517089 -0.147040E-03 0.601E-02 1.39 1.0 T 4 -130.9517054 0.346295E-05 0.559E-02 1.39 1.0 T 5 -130.9517128 -0.732674E-05 0.184E-02 1.39 1.0 T 6 -130.9517146 -0.189407E-05 0.460E-03 1.39 2.5 T 7 -130.9517147 -0.773136E-07 0.256E-03 1.39 4.5 T 8 -130.9517148 -0.334798E-07 0.216E-03 1.39 5.4 T 9 -130.9517148 -0.193799E-07 0.124E-03 1.39 9.3 T 10 -130.9517148 -0.107758E-07 0.829E-04 1.39 13.9 T 11 -130.9517148 -0.349286E-08 0.782E-04 1.39 14.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -129.2914234 Eh change -0.7660391E-03 Eh gradient norm : 0.0090876 Eh/α predicted -0.6577560E-03 ( -14.14%) displ. norm : 0.6120975 α lambda -0.8684273E-03 maximum displ.: 0.2283290 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -130.9565656 -0.130957E+03 0.165E-01 1.41 0.0 T 2 -130.9564849 0.807431E-04 0.217E-01 1.41 1.0 T 3 -130.9566408 -0.155990E-03 0.576E-02 1.40 1.0 T 4 -130.9566372 0.363030E-05 0.505E-02 1.41 1.0 T 5 -130.9566449 -0.773040E-05 0.171E-02 1.41 1.0 T 6 -130.9566463 -0.137673E-05 0.551E-03 1.41 2.1 T 7 -130.9566464 -0.914760E-07 0.251E-03 1.41 4.6 T 8 -130.9566464 -0.268977E-07 0.199E-03 1.41 5.8 T 9 -130.9566465 -0.208582E-07 0.119E-03 1.41 9.7 T 10 -130.9566465 -0.837446E-08 0.824E-04 1.41 14.0 T 11 -130.9566465 -0.259027E-08 0.842E-04 1.41 13.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -129.2921387 Eh change -0.7152978E-03 Eh gradient norm : 0.0076353 Eh/α predicted -0.5969006E-03 ( -16.55%) displ. norm : 0.6522566 α lambda -0.8397091E-03 maximum displ.: 0.2386903 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -130.9600161 -0.130960E+03 0.164E-01 1.41 0.0 T 2 -130.9599304 0.857404E-04 0.208E-01 1.42 1.0 T 3 -130.9600844 -0.153993E-03 0.611E-02 1.41 1.0 T 4 -130.9600810 0.331658E-05 0.536E-02 1.41 1.0 T 5 -130.9600896 -0.860243E-05 0.163E-02 1.41 1.0 T 6 -130.9600907 -0.108537E-05 0.590E-03 1.41 2.0 T 7 -130.9600908 -0.923237E-07 0.291E-03 1.41 4.0 T 8 -130.9600909 -0.410036E-07 0.221E-03 1.41 5.2 T 9 -130.9600909 -0.186728E-07 0.134E-03 1.41 8.6 T 10 -130.9600909 -0.103277E-07 0.861E-04 1.41 13.4 T 11 -130.9600909 -0.654626E-08 0.507E-04 1.41 22.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -129.2928410 Eh change -0.7022511E-03 Eh gradient norm : 0.0062538 Eh/α predicted -0.5984780E-03 ( -14.78%) displ. norm : 0.7184853 α lambda -0.8185777E-03 maximum displ.: 0.2610098 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -130.9601369 -0.130960E+03 0.162E-01 1.42 0.0 T 2 -130.9600467 0.901549E-04 0.204E-01 1.43 1.0 T 3 -130.9602008 -0.154106E-03 0.696E-02 1.42 1.0 T 4 -130.9601990 0.176153E-05 0.640E-02 1.42 1.0 T 5 -130.9602078 -0.877556E-05 0.158E-02 1.42 1.0 T 6 -130.9602090 -0.116133E-05 0.628E-03 1.42 1.8 T 7 -130.9602091 -0.101732E-06 0.316E-03 1.42 3.7 T 8 -130.9602091 -0.451485E-07 0.279E-03 1.42 4.1 T 9 -130.9602092 -0.262300E-07 0.144E-03 1.42 8.0 T 10 -130.9602092 -0.996187E-08 0.115E-03 1.42 10.0 T 11 -130.9602092 -0.903498E-08 0.964E-04 1.42 12.0 T 12 -130.9602092 -0.501362E-08 0.408E-04 1.42 28.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.028 sec * total energy : -129.2935255 Eh change -0.6845919E-03 Eh gradient norm : 0.0080794 Eh/α predicted -0.6205744E-03 ( -9.35%) displ. norm : 0.7234958 α lambda -0.7503008E-03 maximum displ.: 0.2568088 α in ANC's #6, #9, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -130.9592001 -0.130959E+03 0.155E-01 1.43 0.0 T 2 -130.9591217 0.784557E-04 0.190E-01 1.43 1.0 T 3 -130.9592549 -0.133217E-03 0.719E-02 1.42 1.0 T 4 -130.9592528 0.211152E-05 0.654E-02 1.42 1.0 T 5 -130.9592628 -0.100054E-04 0.133E-02 1.42 1.0 T 6 -130.9592638 -0.995391E-06 0.659E-03 1.42 1.8 T 7 -130.9592639 -0.103538E-06 0.325E-03 1.42 3.6 T 8 -130.9592640 -0.603367E-07 0.279E-03 1.42 4.1 T 9 -130.9592640 -0.236322E-07 0.152E-03 1.42 7.6 T 10 -130.9592640 -0.128676E-07 0.122E-03 1.42 9.4 T 11 -130.9592640 -0.802584E-08 0.105E-03 1.42 11.0 T 12 -130.9592640 -0.617422E-08 0.391E-04 1.42 29.5 T 13 -130.9592640 -0.219057E-08 0.172E-04 1.42 67.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.028 sec * total energy : -129.2941636 Eh change -0.6380388E-03 Eh gradient norm : 0.0070432 Eh/α predicted -0.5715264E-03 ( -10.42%) displ. norm : 0.7291850 α lambda -0.6984454E-03 maximum displ.: 0.2732193 α in ANC's #9, #6, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -130.9574184 -0.130957E+03 0.152E-01 1.43 0.0 T 2 -130.9573357 0.827104E-04 0.194E-01 1.44 1.0 T 3 -130.9574681 -0.132474E-03 0.724E-02 1.43 1.0 T 4 -130.9574647 0.341337E-05 0.583E-02 1.43 1.0 T 5 -130.9574751 -0.103946E-04 0.127E-02 1.43 1.0 T 6 -130.9574762 -0.108391E-05 0.594E-03 1.43 1.9 T 7 -130.9574763 -0.722780E-07 0.341E-03 1.43 3.4 T 8 -130.9574763 -0.578056E-07 0.271E-03 1.43 4.3 T 9 -130.9574764 -0.277411E-07 0.153E-03 1.43 7.6 T 10 -130.9574764 -0.114636E-07 0.121E-03 1.43 9.6 T 11 -130.9574764 -0.768034E-08 0.103E-03 1.43 11.2 T 12 -130.9574764 -0.626093E-08 0.298E-04 1.43 38.8 T 13 -130.9574764 -0.123464E-08 0.150E-04 1.43 77.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.028 sec * total energy : -129.2947589 Eh change -0.5952919E-03 Eh gradient norm : 0.0077614 Eh/α predicted -0.5349228E-03 ( -10.14%) displ. norm : 0.6840719 α lambda -0.6693742E-03 maximum displ.: 0.2841502 α in ANC's #9, #6, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -130.9596314 -0.130960E+03 0.141E-01 1.44 0.0 T 2 -130.9595735 0.579657E-04 0.165E-01 1.44 1.0 T 3 -130.9596673 -0.938736E-04 0.706E-02 1.44 1.0 T 4 -130.9596672 0.165662E-06 0.594E-02 1.43 1.0 T 5 -130.9596758 -0.862210E-05 0.111E-02 1.44 1.0 T 6 -130.9596768 -0.975491E-06 0.530E-03 1.44 2.2 T 7 -130.9596768 -0.497273E-07 0.366E-03 1.44 3.2 T 8 -130.9596769 -0.638847E-07 0.241E-03 1.44 4.8 T 9 -130.9596769 -0.285293E-07 0.161E-03 1.44 7.2 T 10 -130.9596769 -0.116617E-07 0.123E-03 1.44 9.4 T 11 -130.9596769 -0.901531E-08 0.104E-03 1.44 11.1 T 12 -130.9596769 -0.553888E-08 0.269E-04 1.44 43.0 T 13 -130.9596769 -0.966338E-09 0.149E-04 1.44 77.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.028 sec * total energy : -129.2952804 Eh change -0.5215593E-03 Eh gradient norm : 0.0070814 Eh/α predicted -0.4913060E-03 ( -5.80%) displ. norm : 0.7616509 α lambda -0.6642448E-03 maximum displ.: 0.2903382 α in ANC's #9, #1, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -130.9517069 -0.130952E+03 0.173E-01 1.43 0.0 T 2 -130.9515608 0.146091E-03 0.254E-01 1.44 1.0 T 3 -130.9517830 -0.222245E-03 0.724E-02 1.43 1.0 T 4 -130.9517715 0.115225E-04 0.481E-02 1.43 1.0 T 5 -130.9517879 -0.163913E-04 0.158E-02 1.43 1.0 T 6 -130.9517898 -0.189942E-05 0.516E-03 1.43 2.2 T 7 -130.9517899 -0.995590E-07 0.384E-03 1.43 3.0 T 8 -130.9517900 -0.972053E-07 0.228E-03 1.43 5.1 T 9 -130.9517900 -0.300527E-07 0.163E-03 1.43 7.1 T 10 -130.9517900 -0.101631E-07 0.111E-03 1.43 10.4 T 11 -130.9517900 -0.509843E-08 0.906E-04 1.43 12.7 T 12 -130.9517900 -0.906726E-08 0.345E-04 1.43 33.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.028 sec * total energy : -129.2955823 Eh change -0.3018234E-03 Eh gradient norm : 0.0142999 Eh/α predicted -0.5247938E-03 ( 73.87%) displ. norm : 0.3491961 α lambda -0.5624605E-03 maximum displ.: 0.1493084 α in ANC's #9, #3, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -130.9587364 -0.130959E+03 0.807E-02 1.44 0.0 T 2 -130.9587307 0.569277E-05 0.880E-02 1.44 1.0 T 3 -130.9587519 -0.211905E-04 0.369E-02 1.44 1.0 T 4 -130.9587516 0.350294E-06 0.206E-02 1.44 1.0 T 5 -130.9587542 -0.266011E-05 0.771E-03 1.44 1.5 T 6 -130.9587545 -0.245394E-06 0.260E-03 1.44 4.4 T 7 -130.9587545 -0.119084E-07 0.210E-03 1.44 5.5 T 8 -130.9587545 -0.162852E-07 0.113E-03 1.44 10.2 T 9 -130.9587545 -0.846711E-08 0.761E-04 1.44 15.2 T 10 -130.9587545 -0.217227E-08 0.659E-04 1.44 17.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -129.2959719 Eh change -0.3896412E-03 Eh gradient norm : 0.0064469 Eh/α predicted -0.3155248E-03 ( -19.02%) displ. norm : 0.5093596 α lambda -0.3904619E-03 maximum displ.: 0.2057083 α in ANC's #9, #3, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -130.9618893 -0.130962E+03 0.979E-02 1.43 0.0 T 2 -130.9618608 0.284758E-04 0.113E-01 1.44 1.0 T 3 -130.9619105 -0.497232E-04 0.497E-02 1.43 1.0 T 4 -130.9619113 -0.796510E-06 0.363E-02 1.43 1.0 T 5 -130.9619154 -0.409617E-05 0.987E-03 1.43 1.2 T 6 -130.9619161 -0.663690E-06 0.323E-03 1.43 3.6 T 7 -130.9619161 -0.153858E-07 0.279E-03 1.43 4.1 T 8 -130.9619161 -0.319833E-07 0.126E-03 1.43 9.2 T 9 -130.9619162 -0.143150E-07 0.945E-04 1.43 12.2 T 10 -130.9619162 -0.344414E-08 0.805E-04 1.43 14.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -129.2962758 Eh change -0.3038740E-03 Eh gradient norm : 0.0051153 Eh/α predicted -0.2458841E-03 ( -19.08%) displ. norm : 0.5533016 α lambda -0.4004948E-03 maximum displ.: 0.1956514 α in ANC's #9, #3, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -130.9652595 -0.130965E+03 0.109E-01 1.43 0.0 T 2 -130.9652288 0.307654E-04 0.119E-01 1.43 1.0 T 3 -130.9652880 -0.592367E-04 0.579E-02 1.43 1.0 T 4 -130.9652898 -0.180335E-05 0.410E-02 1.43 1.0 T 5 -130.9652957 -0.592376E-05 0.127E-02 1.43 1.0 T 6 -130.9652968 -0.103166E-05 0.359E-03 1.43 3.2 T 7 -130.9652968 -0.244918E-07 0.298E-03 1.43 3.9 T 8 -130.9652968 -0.438791E-07 0.146E-03 1.43 7.9 T 9 -130.9652968 -0.169919E-07 0.104E-03 1.43 11.1 T 10 -130.9652968 -0.577742E-08 0.963E-04 1.43 12.0 T 11 -130.9652969 -0.530389E-08 0.528E-04 1.43 21.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -129.2965758 Eh change -0.3000150E-03 Eh gradient norm : 0.0053042 Eh/α predicted -0.2615537E-03 ( -12.82%) displ. norm : 0.5499067 α lambda -0.3375906E-03 maximum displ.: 0.1920086 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -130.9618046 -0.130962E+03 0.102E-01 1.41 0.0 T 2 -130.9617724 0.321889E-04 0.110E-01 1.42 1.0 T 3 -130.9618272 -0.547859E-04 0.595E-02 1.41 1.0 T 4 -130.9618260 0.115262E-05 0.308E-02 1.41 1.0 T 5 -130.9618352 -0.917879E-05 0.113E-02 1.41 1.0 T 6 -130.9618362 -0.106332E-05 0.324E-03 1.41 3.6 T 7 -130.9618363 -0.596021E-07 0.241E-03 1.41 4.8 T 8 -130.9618364 -0.725301E-07 0.116E-03 1.41 9.9 T 9 -130.9618364 -0.458675E-08 0.887E-04 1.41 13.0 T 10 -130.9618364 -0.102413E-07 0.685E-04 1.41 16.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -129.2967994 Eh change -0.2236007E-03 Eh gradient norm : 0.0058142 Eh/α predicted -0.2198392E-03 ( -1.68%) displ. norm : 0.3687040 α lambda -0.2703600E-03 maximum displ.: 0.1781926 α in ANC's #4, #12, #3, ... * RMSD in coord.: 1.0621187 α energy gain -0.2632708E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0036724382786546E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010145 0.010238 0.010312 0.010497 0.010589 0.010849 0.010854 0.011046 0.011512 0.011647 0.011825 Highest eigenvalues 2.094171 2.186224 2.199551 2.287761 2.308466 2.340535 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -130.9680504 -0.130968E+03 0.698E-02 1.40 0.0 T 2 -130.9680450 0.544911E-05 0.700E-02 1.41 1.0 T 3 -130.9680650 -0.199958E-04 0.367E-02 1.40 1.0 T 4 -130.9680654 -0.426653E-06 0.253E-02 1.41 1.0 T 5 -130.9680679 -0.252016E-05 0.794E-03 1.41 1.5 T 6 -130.9680683 -0.404093E-06 0.261E-03 1.41 4.4 T 7 -130.9680684 -0.393990E-07 0.193E-03 1.41 6.0 T 8 -130.9680684 -0.175112E-07 0.108E-03 1.41 10.7 T 9 -130.9680684 -0.528965E-08 0.770E-04 1.41 15.0 T 10 -130.9680684 -0.357190E-08 0.501E-04 1.41 23.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -129.2969085 Eh change -0.1091215E-03 Eh gradient norm : 0.0082164 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0680520 α lambda -0.1512103E-03 maximum displ.: 0.0235665 α in ANC's #3, #33, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -130.9642115 -0.130964E+03 0.232E-02 1.41 0.0 T 2 -130.9642110 0.465042E-06 0.313E-02 1.41 1.0 T 3 -130.9642133 -0.227473E-05 0.112E-02 1.41 1.0 T 4 -130.9642131 0.254211E-06 0.439E-03 1.41 2.6 T 5 -130.9642135 -0.417707E-06 0.198E-03 1.41 5.8 T 6 -130.9642135 -0.231657E-07 0.109E-03 1.41 10.6 T 7 -130.9642135 -0.556304E-08 0.713E-04 1.41 16.2 T 8 -130.9642135 -0.393746E-08 0.579E-04 1.41 19.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -129.2970301 Eh change -0.1215467E-03 Eh gradient norm : 0.0035197 Eh/α predicted -0.8286038E-04 ( -31.83%) displ. norm : 0.1236026 α lambda -0.1266590E-03 maximum displ.: 0.0524180 α in ANC's #3, #4, #14, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -130.9612413 -0.130961E+03 0.333E-02 1.40 0.0 T 2 -130.9612392 0.202211E-05 0.460E-02 1.40 1.0 T 3 -130.9612440 -0.480061E-05 0.156E-02 1.40 1.0 T 4 -130.9612436 0.391631E-06 0.512E-03 1.40 2.3 T 5 -130.9612443 -0.678430E-06 0.206E-03 1.40 5.6 T 6 -130.9612444 -0.342552E-07 0.165E-03 1.40 7.0 T 7 -130.9612444 -0.150186E-07 0.100E-03 1.40 11.5 T 8 -130.9612444 -0.541314E-08 0.749E-04 1.40 15.4 T 9 -130.9612444 -0.371747E-08 0.491E-04 1.40 23.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2971124 Eh change -0.8234083E-04 Eh gradient norm : 0.0024233 Eh/α predicted -0.6429787E-04 ( -21.91%) displ. norm : 0.1192653 α lambda -0.6072205E-04 maximum displ.: 0.0555396 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -130.9609395 -0.130961E+03 0.278E-02 1.40 0.0 T 2 -130.9609378 0.162768E-05 0.357E-02 1.40 1.0 T 3 -130.9609407 -0.284888E-05 0.139E-02 1.40 1.0 T 4 -130.9609405 0.186611E-06 0.624E-03 1.40 1.9 T 5 -130.9609409 -0.396050E-06 0.203E-03 1.40 5.7 T 6 -130.9609409 -0.271173E-07 0.711E-04 1.40 16.2 T 7 -130.9609409 -0.473295E-08 0.685E-04 1.40 16.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -129.2971618 Eh change -0.4942524E-04 Eh gradient norm : 0.0034056 Eh/α predicted -0.3079645E-04 ( -37.69%) displ. norm : 0.2350208 α lambda -0.1070761E-03 maximum displ.: 0.1089994 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -130.9617062 -0.130962E+03 0.509E-02 1.40 0.0 T 2 -130.9617018 0.442913E-05 0.592E-02 1.40 1.0 T 3 -130.9617093 -0.749236E-05 0.275E-02 1.40 1.0 T 4 -130.9617090 0.249307E-06 0.140E-02 1.40 1.0 T 5 -130.9617102 -0.117956E-05 0.322E-03 1.40 3.6 T 6 -130.9617103 -0.106841E-06 0.114E-03 1.40 10.1 T 7 -130.9617103 -0.148369E-07 0.126E-03 1.40 9.2 T 8 -130.9617103 -0.102922E-07 0.477E-04 1.40 24.2 T 9 -130.9617103 -0.139852E-08 0.346E-04 1.40 33.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2972475 Eh change -0.8570991E-04 Eh gradient norm : 0.0039094 Eh/α predicted -0.5649536E-04 ( -34.09%) displ. norm : 0.3224709 α lambda -0.1271475E-03 maximum displ.: 0.1523798 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -130.9629919 -0.130963E+03 0.670E-02 1.39 0.0 T 2 -130.9629867 0.520609E-05 0.712E-02 1.39 1.0 T 3 -130.9629958 -0.913735E-05 0.388E-02 1.39 1.0 T 4 -130.9629963 -0.456784E-06 0.182E-02 1.39 1.0 T 5 -130.9629979 -0.160302E-05 0.411E-03 1.39 2.8 T 6 -130.9629980 -0.137655E-06 0.168E-03 1.39 6.9 T 7 -130.9629980 -0.255624E-07 0.158E-03 1.39 7.3 T 8 -130.9629980 -0.128200E-07 0.603E-04 1.39 19.2 T 9 -130.9629980 -0.248204E-08 0.459E-04 1.39 25.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2973479 Eh change -0.1004085E-03 Eh gradient norm : 0.0037974 Eh/α predicted -0.7018684E-04 ( -30.10%) displ. norm : 0.3452067 α lambda -0.1216395E-03 maximum displ.: 0.1672043 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -130.9640654 -0.130964E+03 0.695E-02 1.39 0.0 T 2 -130.9640622 0.320987E-05 0.671E-02 1.39 1.0 T 3 -130.9640687 -0.648965E-05 0.425E-02 1.39 1.0 T 4 -130.9640699 -0.118152E-05 0.192E-02 1.39 1.0 T 5 -130.9640715 -0.157496E-05 0.430E-03 1.39 2.7 T 6 -130.9640716 -0.119021E-06 0.238E-03 1.39 4.8 T 7 -130.9640716 -0.213461E-07 0.143E-03 1.39 8.1 T 8 -130.9640716 -0.108172E-07 0.772E-04 1.39 15.0 T 9 -130.9640716 -0.353029E-08 0.582E-04 1.39 19.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2974469 Eh change -0.9896566E-04 Eh gradient norm : 0.0032552 Eh/α predicted -0.6807721E-04 ( -31.21%) displ. norm : 0.3696161 α lambda -0.1217122E-03 maximum displ.: 0.1845514 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -130.9647277 -0.130965E+03 0.728E-02 1.38 0.0 T 2 -130.9647257 0.193544E-05 0.660E-02 1.39 1.0 T 3 -130.9647308 -0.502482E-05 0.458E-02 1.39 1.0 T 4 -130.9647323 -0.149877E-05 0.201E-02 1.39 1.0 T 5 -130.9647340 -0.176956E-05 0.423E-03 1.39 2.7 T 6 -130.9647341 -0.950253E-07 0.306E-03 1.39 3.8 T 7 -130.9647341 -0.203345E-07 0.137E-03 1.39 8.4 T 8 -130.9647342 -0.113562E-07 0.768E-04 1.39 15.0 T 9 -130.9647342 -0.408480E-08 0.634E-04 1.39 18.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2975430 Eh change -0.9612538E-04 Eh gradient norm : 0.0025339 Eh/α predicted -0.6917965E-04 ( -28.03%) displ. norm : 0.3318316 α lambda -0.9442343E-04 maximum displ.: 0.1708769 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -130.9647741 -0.130965E+03 0.639E-02 1.38 0.0 T 2 -130.9647731 0.100274E-05 0.561E-02 1.38 1.0 T 3 -130.9647768 -0.367251E-05 0.398E-02 1.38 1.0 T 4 -130.9647776 -0.785605E-06 0.198E-02 1.38 1.0 T 5 -130.9647792 -0.167340E-05 0.343E-03 1.38 3.4 T 6 -130.9647793 -0.675371E-07 0.291E-03 1.38 4.0 T 7 -130.9647793 -0.174463E-07 0.118E-03 1.38 9.8 T 8 -130.9647793 -0.831497E-08 0.682E-04 1.38 16.9 T 9 -130.9647793 -0.339597E-08 0.556E-04 1.38 20.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2976171 Eh change -0.7403575E-04 Eh gradient norm : 0.0022266 Eh/α predicted -0.5241878E-04 ( -29.20%) displ. norm : 0.2870449 α lambda -0.7357052E-04 maximum displ.: 0.1520219 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -130.9646254 -0.130965E+03 0.534E-02 1.38 0.0 T 2 -130.9646244 0.101224E-05 0.478E-02 1.38 1.0 T 3 -130.9646278 -0.335734E-05 0.319E-02 1.38 1.0 T 4 -130.9646279 -0.962171E-07 0.189E-02 1.38 1.0 T 5 -130.9646293 -0.141329E-05 0.287E-03 1.38 4.0 T 6 -130.9646293 -0.524977E-07 0.241E-03 1.38 4.8 T 7 -130.9646293 -0.115487E-07 0.977E-04 1.38 11.8 T 8 -130.9646293 -0.529485E-08 0.646E-04 1.38 17.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2976765 Eh change -0.5938986E-04 Eh gradient norm : 0.0023563 Eh/α predicted -0.3981713E-04 ( -32.96%) displ. norm : 0.2845041 α lambda -0.7337448E-04 maximum displ.: 0.1520838 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -130.9643897 -0.130964E+03 0.515E-02 1.38 0.0 T 2 -130.9643879 0.183232E-05 0.497E-02 1.39 1.0 T 3 -130.9643926 -0.465995E-05 0.286E-02 1.38 1.0 T 4 -130.9643921 0.445717E-06 0.203E-02 1.38 1.0 T 5 -130.9643937 -0.156202E-05 0.335E-03 1.38 3.5 T 6 -130.9643938 -0.706261E-07 0.221E-03 1.38 5.2 T 7 -130.9643938 -0.673586E-08 0.101E-03 1.38 11.4 T 8 -130.9643938 -0.657164E-08 0.709E-04 1.38 16.3 T 9 -130.9643938 -0.301083E-08 0.548E-04 1.38 21.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2977377 Eh change -0.6124254E-04 Eh gradient norm : 0.0024727 Eh/α predicted -0.3966078E-04 ( -35.24%) displ. norm : 0.3378651 α lambda -0.8992106E-04 maximum displ.: 0.1783041 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -130.9640518 -0.130964E+03 0.596E-02 1.38 0.0 T 2 -130.9640484 0.343559E-05 0.614E-02 1.39 1.0 T 3 -130.9640562 -0.775894E-05 0.318E-02 1.38 1.0 T 4 -130.9640551 0.107112E-05 0.240E-02 1.38 1.0 T 5 -130.9640574 -0.234150E-05 0.447E-03 1.38 2.6 T 6 -130.9640576 -0.131910E-06 0.239E-03 1.38 4.8 T 7 -130.9640576 -0.373080E-08 0.131E-03 1.38 8.8 T 8 -130.9640576 -0.127708E-07 0.857E-04 1.38 13.5 T 9 -130.9640576 -0.420604E-08 0.688E-04 1.38 16.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2978121 Eh change -0.7439680E-04 Eh gradient norm : 0.0025468 Eh/α predicted -0.5009352E-04 ( -32.67%) displ. norm : 0.3903978 α lambda -0.1015049E-03 maximum displ.: 0.2012454 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -130.9636461 -0.130964E+03 0.677E-02 1.38 0.0 T 2 -130.9636416 0.452324E-05 0.716E-02 1.39 1.0 T 3 -130.9636517 -0.100806E-04 0.358E-02 1.38 1.0 T 4 -130.9636502 0.149540E-05 0.261E-02 1.38 1.0 T 5 -130.9636532 -0.302834E-05 0.546E-03 1.38 2.1 T 6 -130.9636534 -0.211461E-06 0.258E-03 1.38 4.5 T 7 -130.9636534 0.898808E-09 0.168E-03 1.38 6.9 T 8 -130.9636534 -0.229684E-07 0.106E-03 1.38 10.9 T 9 -130.9636534 -0.498457E-08 0.851E-04 1.38 13.6 T 10 -130.9636534 -0.125613E-08 0.612E-04 1.38 18.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -129.2978956 Eh change -0.8348688E-04 Eh gradient norm : 0.0027269 Eh/α predicted -0.5848952E-04 ( -29.94%) displ. norm : 0.4301285 α lambda -0.1081238E-03 maximum displ.: 0.2192531 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -130.9632737 -0.130963E+03 0.735E-02 1.38 0.0 T 2 -130.9632694 0.431757E-05 0.762E-02 1.38 1.0 T 3 -130.9632799 -0.104695E-04 0.401E-02 1.38 1.0 T 4 -130.9632784 0.148737E-05 0.259E-02 1.38 1.0 T 5 -130.9632818 -0.343377E-05 0.595E-03 1.38 1.9 T 6 -130.9632821 -0.274862E-06 0.265E-03 1.38 4.4 T 7 -130.9632821 0.284430E-08 0.191E-03 1.38 6.0 T 8 -130.9632821 -0.288216E-07 0.117E-03 1.38 9.8 T 9 -130.9632821 -0.489882E-08 0.923E-04 1.38 12.5 T 10 -130.9632821 -0.158960E-08 0.631E-04 1.38 18.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -129.2979827 Eh change -0.8712749E-04 Eh gradient norm : 0.0029917 Eh/α predicted -0.6406660E-04 ( -26.47%) displ. norm : 0.4128976 α lambda -0.1021225E-03 maximum displ.: 0.2135599 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -130.9630518 -0.130963E+03 0.702E-02 1.38 0.0 T 2 -130.9630491 0.273468E-05 0.703E-02 1.38 1.0 T 3 -130.9630571 -0.798037E-05 0.399E-02 1.38 1.0 T 4 -130.9630562 0.846945E-06 0.219E-02 1.38 1.0 T 5 -130.9630591 -0.285587E-05 0.553E-03 1.38 2.1 T 6 -130.9630593 -0.246098E-06 0.246E-03 1.38 4.7 T 7 -130.9630593 -0.606207E-08 0.191E-03 1.38 6.0 T 8 -130.9630593 -0.235807E-07 0.116E-03 1.38 10.0 T 9 -130.9630593 -0.464340E-08 0.907E-04 1.38 12.7 T 10 -130.9630593 -0.231861E-08 0.593E-04 1.38 19.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -129.2980641 Eh change -0.8136770E-04 Eh gradient norm : 0.0030766 Eh/α predicted -0.5977197E-04 ( -26.54%) displ. norm : 0.3816703 α lambda -0.1038042E-03 maximum displ.: 0.2024934 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -130.9634715 -0.130963E+03 0.654E-02 1.37 0.0 T 2 -130.9634700 0.154988E-05 0.624E-02 1.37 1.0 T 3 -130.9634760 -0.597256E-05 0.391E-02 1.37 1.0 T 4 -130.9634759 0.993192E-07 0.175E-02 1.37 1.0 T 5 -130.9634781 -0.227210E-05 0.501E-03 1.37 2.3 T 6 -130.9634783 -0.186205E-06 0.224E-03 1.37 5.2 T 7 -130.9634783 -0.196011E-07 0.176E-03 1.37 6.6 T 8 -130.9634783 -0.176649E-07 0.105E-03 1.37 11.0 T 9 -130.9634784 -0.448441E-08 0.826E-04 1.37 14.0 T 10 -130.9634784 -0.227993E-08 0.564E-04 1.37 20.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -129.2981473 Eh change -0.8317541E-04 Eh gradient norm : 0.0028895 Eh/α predicted -0.5946469E-04 ( -28.51%) displ. norm : 0.3718828 α lambda -0.1063479E-03 maximum displ.: 0.2042133 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -130.9640957 -0.130964E+03 0.657E-02 1.37 0.0 T 2 -130.9640937 0.195116E-05 0.619E-02 1.36 1.0 T 3 -130.9640999 -0.611823E-05 0.395E-02 1.37 1.0 T 4 -130.9641001 -0.258707E-06 0.169E-02 1.36 1.0 T 5 -130.9641023 -0.212792E-05 0.449E-03 1.36 2.6 T 6 -130.9641024 -0.156977E-06 0.223E-03 1.36 5.2 T 7 -130.9641024 -0.246455E-07 0.164E-03 1.36 7.1 T 8 -130.9641025 -0.182006E-07 0.957E-04 1.36 12.1 T 9 -130.9641025 -0.472730E-08 0.764E-04 1.36 15.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2982304 Eh change -0.8319196E-04 Eh gradient norm : 0.0027333 Eh/α predicted -0.6052830E-04 ( -27.24%) displ. norm : 0.3448239 α lambda -0.9771403E-04 maximum displ.: 0.1960343 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -130.9647968 -0.130965E+03 0.623E-02 1.36 0.0 T 2 -130.9647949 0.188700E-05 0.566E-02 1.36 1.0 T 3 -130.9647995 -0.456487E-05 0.381E-02 1.36 1.0 T 4 -130.9648002 -0.653730E-06 0.168E-02 1.36 1.0 T 5 -130.9648019 -0.169715E-05 0.367E-03 1.36 3.1 T 6 -130.9648020 -0.102419E-06 0.241E-03 1.36 4.8 T 7 -130.9648020 -0.159900E-07 0.141E-03 1.36 8.2 T 8 -130.9648020 -0.172924E-07 0.845E-04 1.36 13.7 T 9 -130.9648020 -0.358779E-08 0.721E-04 1.36 16.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2983088 Eh change -0.7832154E-04 Eh gradient norm : 0.0026999 Eh/α predicted -0.5466685E-04 ( -30.20%) displ. norm : 0.3424911 α lambda -0.1002476E-03 maximum displ.: 0.1992569 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -130.9651193 -0.130965E+03 0.625E-02 1.35 0.0 T 2 -130.9651179 0.144122E-05 0.542E-02 1.35 1.0 T 3 -130.9651214 -0.351196E-05 0.387E-02 1.35 1.0 T 4 -130.9651222 -0.759790E-06 0.188E-02 1.35 1.0 T 5 -130.9651238 -0.168079E-05 0.339E-03 1.35 3.4 T 6 -130.9651239 -0.852937E-07 0.258E-03 1.35 4.5 T 7 -130.9651239 -0.116435E-07 0.127E-03 1.35 9.1 T 8 -130.9651240 -0.166261E-07 0.795E-04 1.35 14.5 T 9 -130.9651240 -0.319812E-08 0.711E-04 1.35 16.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2983925 Eh change -0.8374961E-04 Eh gradient norm : 0.0029175 Eh/α predicted -0.5600597E-04 ( -33.13%) displ. norm : 0.3780789 α lambda -0.1174834E-03 maximum displ.: 0.2219327 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -130.9659237 -0.130966E+03 0.693E-02 1.34 0.0 T 2 -130.9659228 0.808450E-06 0.587E-02 1.34 1.0 T 3 -130.9659272 -0.437238E-05 0.408E-02 1.34 1.0 T 4 -130.9659275 -0.272600E-06 0.227E-02 1.34 1.0 T 5 -130.9659296 -0.209203E-05 0.377E-03 1.34 3.1 T 6 -130.9659297 -0.997142E-07 0.290E-03 1.34 4.0 T 7 -130.9659297 -0.156991E-07 0.137E-03 1.34 8.4 T 8 -130.9659297 -0.163820E-07 0.892E-04 1.34 12.9 T 9 -130.9659297 -0.444450E-08 0.778E-04 1.34 14.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2984897 Eh change -0.9719382E-04 Eh gradient norm : 0.0034151 Eh/α predicted -0.6714129E-04 ( -30.92%) displ. norm : 0.4269452 α lambda -0.1273569E-03 maximum displ.: 0.2535193 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -130.9645983 -0.130965E+03 0.785E-02 1.33 0.0 T 2 -130.9645963 0.204079E-05 0.701E-02 1.34 1.0 T 3 -130.9646041 -0.776822E-05 0.463E-02 1.33 1.0 T 4 -130.9646038 0.310981E-06 0.307E-02 1.33 1.0 T 5 -130.9646073 -0.354286E-05 0.485E-03 1.34 2.4 T 6 -130.9646075 -0.181391E-06 0.314E-03 1.34 3.7 T 7 -130.9646075 -0.147819E-07 0.151E-03 1.34 7.7 T 8 -130.9646075 -0.161472E-07 0.105E-03 1.34 11.0 T 9 -130.9646075 -0.858412E-08 0.875E-04 1.34 13.2 T 10 -130.9646075 -0.161131E-08 0.591E-04 1.34 19.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -129.2985891 Eh change -0.9942492E-04 Eh gradient norm : 0.0037736 Eh/α predicted -0.7528946E-04 ( -24.28%) displ. norm : 0.4340759 α lambda -0.1315686E-03 maximum displ.: 0.2553319 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -130.9663937 -0.130966E+03 0.804E-02 1.33 0.0 T 2 -130.9663920 0.175907E-05 0.744E-02 1.33 1.0 T 3 -130.9664033 -0.113021E-04 0.419E-02 1.33 1.0 T 4 -130.9664024 0.836123E-06 0.257E-02 1.33 1.0 T 5 -130.9664054 -0.294876E-05 0.511E-03 1.33 2.3 T 6 -130.9664055 -0.170768E-06 0.352E-03 1.33 3.3 T 7 -130.9664056 -0.213248E-07 0.157E-03 1.33 7.4 T 8 -130.9664056 -0.179920E-07 0.103E-03 1.33 11.2 T 9 -130.9664056 -0.102668E-07 0.879E-04 1.33 13.1 T 10 -130.9664056 -0.126792E-08 0.598E-04 1.33 19.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -129.2986828 Eh change -0.9366423E-04 Eh gradient norm : 0.0039993 Eh/α predicted -0.7818280E-04 ( -16.53%) displ. norm : 0.4076794 α lambda -0.9880411E-04 maximum displ.: 0.2453438 α in ANC's #4, #5, #3, ... * RMSD in coord.: 0.7268283 α energy gain -0.1883412E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0033231105637247E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010147 0.010225 0.010305 0.010539 0.010594 0.010831 0.010858 0.011042 0.011465 0.011627 0.011893 Highest eigenvalues 2.089244 2.181268 2.204255 2.282197 2.307043 2.345581 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -130.9653758 -0.130965E+03 0.738E-02 1.32 0.0 T 2 -130.9653734 0.233688E-05 0.710E-02 1.32 1.0 T 3 -130.9653836 -0.101655E-04 0.412E-02 1.32 1.0 T 4 -130.9653818 0.181991E-05 0.283E-02 1.32 1.0 T 5 -130.9653856 -0.384313E-05 0.536E-03 1.32 2.2 T 6 -130.9653859 -0.289290E-06 0.278E-03 1.32 4.2 T 7 -130.9653859 -0.407704E-08 0.155E-03 1.32 7.5 T 8 -130.9653859 -0.227494E-07 0.102E-03 1.32 11.3 T 9 -130.9653859 -0.759144E-08 0.837E-04 1.32 13.8 T 10 -130.9653859 -0.128162E-08 0.596E-04 1.32 19.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -129.2987611 Eh change -0.7826355E-04 Eh gradient norm : 0.0030176 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0342423 α lambda -0.2816350E-04 maximum displ.: 0.0160247 α in ANC's #4, #15, #24, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -130.9665110 -0.130967E+03 0.107E-02 1.32 0.0 T 2 -130.9665107 0.262914E-06 0.114E-02 1.32 1.0 T 3 -130.9665113 -0.558907E-06 0.596E-03 1.32 1.9 T 4 -130.9665113 0.157027E-07 0.338E-03 1.32 3.4 T 5 -130.9665114 -0.100125E-06 0.107E-03 1.32 10.8 T 6 -130.9665114 -0.106366E-07 0.570E-04 1.32 20.3 T 7 -130.9665114 -0.847820E-09 0.409E-04 1.32 28.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -129.2987858 Eh change -0.2473930E-04 Eh gradient norm : 0.0014877 Eh/α predicted -0.1532699E-04 ( -38.05%) displ. norm : 0.1341105 α lambda -0.4619154E-04 maximum displ.: 0.0693615 α in ANC's #4, #15, #9, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -130.9681435 -0.130968E+03 0.360E-02 1.32 0.0 T 2 -130.9681407 0.274422E-05 0.361E-02 1.32 1.0 T 3 -130.9681453 -0.457472E-05 0.213E-02 1.32 1.0 T 4 -130.9681458 -0.508773E-06 0.973E-03 1.32 1.2 T 5 -130.9681465 -0.716705E-06 0.297E-03 1.32 3.9 T 6 -130.9681466 -0.715561E-07 0.142E-03 1.32 8.1 T 7 -130.9681466 -0.348911E-08 0.120E-03 1.32 9.7 T 8 -130.9681466 -0.129891E-07 0.747E-04 1.32 15.5 T 9 -130.9681466 -0.391489E-08 0.638E-04 1.32 18.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2988164 Eh change -0.3063091E-04 Eh gradient norm : 0.0026970 Eh/α predicted -0.2328050E-04 ( -24.00%) displ. norm : 0.0272109 α lambda -0.1213549E-04 maximum displ.: 0.0162322 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -130.9675956 -0.130968E+03 0.575E-03 1.32 0.0 T 2 -130.9675956 -0.513508E-07 0.525E-03 1.32 2.2 T 3 -130.9675957 -0.825829E-07 0.359E-03 1.32 3.2 T 4 -130.9675957 0.218974E-07 0.158E-03 1.32 7.3 T 5 -130.9675957 -0.417573E-07 0.648E-04 1.32 17.8 T 6 -130.9675957 -0.208627E-08 0.299E-04 1.32 38.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -129.2988271 Eh change -0.1064359E-04 Eh gradient norm : 0.0018532 Eh/α predicted -0.6072519E-05 ( -42.95%) displ. norm : 0.1540953 α lambda -0.3375515E-04 maximum displ.: 0.0887471 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -130.9653424 -0.130965E+03 0.302E-02 1.32 0.0 T 2 -130.9653441 -0.165503E-05 0.226E-02 1.32 1.0 T 3 -130.9653453 -0.124892E-05 0.207E-02 1.32 1.0 T 4 -130.9653452 0.729162E-07 0.966E-03 1.32 1.2 T 5 -130.9653463 -0.105097E-05 0.283E-03 1.32 4.1 T 6 -130.9653463 -0.454012E-07 0.151E-03 1.32 7.7 T 7 -130.9653464 -0.149172E-07 0.127E-03 1.32 9.1 T 8 -130.9653464 -0.577904E-08 0.649E-04 1.32 17.8 T 9 -130.9653464 -0.286281E-08 0.496E-04 1.32 23.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2988515 Eh change -0.2437868E-04 Eh gradient norm : 0.0021780 Eh/α predicted -0.1709069E-04 ( -29.89%) displ. norm : 0.0438513 α lambda -0.9773772E-05 maximum displ.: 0.0264447 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -130.9656812 -0.130966E+03 0.845E-03 1.32 0.0 T 2 -130.9656812 0.312821E-07 0.634E-03 1.32 1.8 T 3 -130.9656812 -0.288762E-08 0.570E-03 1.32 2.0 T 4 -130.9656813 -0.890906E-07 0.268E-03 1.32 4.3 T 5 -130.9656813 -0.341740E-07 0.543E-04 1.32 21.3 T 6 -130.9656813 -0.873570E-09 0.508E-04 1.32 22.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -129.2988602 Eh change -0.8726699E-05 Eh gradient norm : 0.0016686 Eh/α predicted -0.4899455E-05 ( -43.86%) displ. norm : 0.1809309 α lambda -0.2687506E-04 maximum displ.: 0.1077136 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -130.9673812 -0.130967E+03 0.347E-02 1.32 0.0 T 2 -130.9673809 0.346426E-06 0.292E-02 1.32 1.0 T 3 -130.9673819 -0.102852E-05 0.209E-02 1.32 1.0 T 4 -130.9673821 -0.252324E-06 0.116E-02 1.32 1.0 T 5 -130.9673827 -0.575673E-06 0.210E-03 1.32 5.5 T 6 -130.9673827 -0.872288E-08 0.199E-03 1.32 5.8 T 7 -130.9673827 -0.155777E-07 0.951E-04 1.32 12.1 T 8 -130.9673827 -0.623396E-08 0.662E-04 1.32 17.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2988863 Eh change -0.2607159E-04 Eh gradient norm : 0.0014363 Eh/α predicted -0.1363325E-04 ( -47.71%) displ. norm : 0.1597264 α lambda -0.1432477E-04 maximum displ.: 0.0967812 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -130.9673833 -0.130967E+03 0.287E-02 1.32 0.0 T 2 -130.9673833 -0.295847E-07 0.223E-02 1.32 1.0 T 3 -130.9673839 -0.623762E-06 0.160E-02 1.32 1.0 T 4 -130.9673841 -0.192450E-06 0.671E-03 1.32 1.7 T 5 -130.9673843 -0.220020E-06 0.169E-03 1.32 6.8 T 6 -130.9673843 0.366290E-08 0.148E-03 1.32 7.8 T 7 -130.9673843 -0.178897E-07 0.842E-04 1.32 13.7 T 8 -130.9673844 -0.453528E-08 0.465E-04 1.32 24.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2989049 Eh change -0.1860500E-04 Eh gradient norm : 0.0016674 Eh/α predicted -0.7245948E-05 ( -61.05%) displ. norm : 0.2342799 α lambda -0.2394837E-04 maximum displ.: 0.1405170 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -130.9670021 -0.130967E+03 0.403E-02 1.31 0.0 T 2 -130.9670017 0.435841E-06 0.326E-02 1.31 1.0 T 3 -130.9670032 -0.150764E-05 0.228E-02 1.31 1.0 T 4 -130.9670037 -0.559053E-06 0.108E-02 1.31 1.1 T 5 -130.9670042 -0.458867E-06 0.270E-03 1.31 4.3 T 6 -130.9670042 -0.100548E-07 0.245E-03 1.31 4.7 T 7 -130.9670042 -0.174477E-07 0.959E-04 1.31 12.0 T 8 -130.9670042 -0.818866E-08 0.611E-04 1.31 18.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2989352 Eh change -0.3036397E-04 Eh gradient norm : 0.0011408 Eh/α predicted -0.1226664E-04 ( -59.60%) displ. norm : 0.3563442 α lambda -0.3262141E-04 maximum displ.: 0.2129880 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -130.9662277 -0.130966E+03 0.583E-02 1.30 0.0 T 2 -130.9662259 0.180299E-05 0.484E-02 1.31 1.0 T 3 -130.9662294 -0.350128E-05 0.337E-02 1.30 1.0 T 4 -130.9662306 -0.126933E-05 0.194E-02 1.30 1.0 T 5 -130.9662319 -0.131759E-05 0.411E-03 1.30 2.8 T 6 -130.9662320 -0.408139E-07 0.319E-03 1.30 3.6 T 7 -130.9662320 -0.204092E-07 0.126E-03 1.30 9.2 T 8 -130.9662320 -0.126159E-07 0.919E-04 1.30 12.6 T 9 -130.9662320 -0.282159E-08 0.709E-04 1.30 16.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2989728 Eh change -0.3756995E-04 Eh gradient norm : 0.0011138 Eh/α predicted -0.1723198E-04 ( -54.13%) displ. norm : 0.3626324 α lambda -0.2661732E-04 maximum displ.: 0.2176368 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -130.9658186 -0.130966E+03 0.577E-02 1.29 0.0 T 2 -130.9658171 0.142488E-05 0.480E-02 1.29 1.0 T 3 -130.9658199 -0.277249E-05 0.348E-02 1.29 1.0 T 4 -130.9658211 -0.123401E-05 0.191E-02 1.29 1.0 T 5 -130.9658223 -0.115938E-05 0.405E-03 1.29 2.8 T 6 -130.9658223 -0.378404E-07 0.302E-03 1.29 3.8 T 7 -130.9658224 -0.186920E-07 0.123E-03 1.29 9.4 T 8 -130.9658224 -0.101824E-07 0.864E-04 1.29 13.4 T 9 -130.9658224 -0.249230E-08 0.659E-04 1.29 17.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.028 sec * total energy : -129.2990023 Eh change -0.2946702E-04 Eh gradient norm : 0.0013578 Eh/α predicted -0.1408755E-04 ( -52.19%) displ. norm : 0.2878598 α lambda -0.2026325E-04 maximum displ.: 0.1738060 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -130.9664279 -0.130966E+03 0.442E-02 1.29 0.0 T 2 -130.9664269 0.920344E-06 0.367E-02 1.29 1.0 T 3 -130.9664284 -0.141443E-05 0.274E-02 1.28 1.0 T 4 -130.9664293 -0.905450E-06 0.145E-02 1.28 1.0 T 5 -130.9664300 -0.701236E-06 0.294E-03 1.28 3.9 T 6 -130.9664300 -0.248323E-07 0.211E-03 1.28 5.5 T 7 -130.9664300 -0.857150E-08 0.882E-04 1.28 13.1 T 8 -130.9664300 -0.613025E-08 0.620E-04 1.28 18.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2990264 Eh change -0.2418474E-04 Eh gradient norm : 0.0012049 Eh/α predicted -0.1050865E-04 ( -56.55%) displ. norm : 0.3328626 α lambda -0.2308875E-04 maximum displ.: 0.1999923 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -130.9668058 -0.130967E+03 0.514E-02 1.28 0.0 T 2 -130.9668052 0.582130E-06 0.407E-02 1.28 1.0 T 3 -130.9668063 -0.106582E-05 0.325E-02 1.28 1.0 T 4 -130.9668074 -0.110541E-05 0.170E-02 1.28 1.0 T 5 -130.9668084 -0.101847E-05 0.304E-03 1.28 3.8 T 6 -130.9668084 -0.383992E-07 0.230E-03 1.28 5.0 T 7 -130.9668084 -0.101873E-07 0.102E-03 1.28 11.4 T 8 -130.9668084 -0.992645E-08 0.667E-04 1.28 17.3 T 9 -130.9668084 -0.144112E-08 0.526E-04 1.28 22.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2990535 Eh change -0.2703968E-04 Eh gradient norm : 0.0011558 Eh/α predicted -0.1211372E-04 ( -55.20%) displ. norm : 0.3454780 α lambda -0.2407519E-04 maximum displ.: 0.2061263 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -130.9671003 -0.130967E+03 0.545E-02 1.27 0.0 T 2 -130.9670998 0.492711E-06 0.404E-02 1.27 1.0 T 3 -130.9670997 0.181299E-06 0.355E-02 1.27 1.0 T 4 -130.9671018 -0.218155E-05 0.162E-02 1.27 1.0 T 5 -130.9671029 -0.101221E-05 0.297E-03 1.27 3.9 T 6 -130.9671029 -0.276152E-07 0.251E-03 1.27 4.6 T 7 -130.9671029 -0.140629E-07 0.103E-03 1.27 11.2 T 8 -130.9671029 -0.110535E-07 0.697E-04 1.27 16.6 T 9 -130.9671029 -0.155862E-08 0.565E-04 1.27 20.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2990817 Eh change -0.2816588E-04 Eh gradient norm : 0.0012760 Eh/α predicted -0.1267747E-04 ( -54.99%) displ. norm : 0.4158479 α lambda -0.2547273E-04 maximum displ.: 0.2463211 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -130.9669658 -0.130967E+03 0.662E-02 1.26 0.0 T 2 -130.9669649 0.938636E-06 0.502E-02 1.26 1.0 T 3 -130.9669656 -0.688247E-06 0.416E-02 1.26 1.0 T 4 -130.9669682 -0.264163E-05 0.197E-02 1.26 1.0 T 5 -130.9669700 -0.171159E-05 0.351E-03 1.26 3.3 T 6 -130.9669700 -0.510669E-07 0.298E-03 1.26 3.9 T 7 -130.9669700 -0.186232E-07 0.128E-03 1.26 9.0 T 8 -130.9669700 -0.184029E-07 0.835E-04 1.26 13.8 T 9 -130.9669700 -0.230773E-08 0.664E-04 1.26 17.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991108 Eh change -0.2913466E-04 Eh gradient norm : 0.0009814 Eh/α predicted -0.1371742E-04 ( -52.92%) displ. norm : 0.4152297 α lambda -0.2117392E-04 maximum displ.: 0.2451328 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -130.9668613 -0.130967E+03 0.666E-02 1.25 0.0 T 2 -130.9668599 0.144329E-05 0.522E-02 1.25 1.0 T 3 -130.9668619 -0.207948E-05 0.400E-02 1.25 1.0 T 4 -130.9668639 -0.197671E-05 0.219E-02 1.25 1.0 T 5 -130.9668660 -0.210181E-05 0.380E-03 1.25 3.0 T 6 -130.9668661 -0.554766E-07 0.319E-03 1.25 3.6 T 7 -130.9668661 -0.146815E-07 0.133E-03 1.25 8.7 T 8 -130.9668661 -0.204326E-07 0.902E-04 1.25 12.8 T 9 -130.9668661 -0.270589E-08 0.694E-04 1.25 16.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991291 Eh change -0.1834516E-04 Eh gradient norm : 0.0008395 Eh/α predicted -0.1140134E-04 ( -37.85%) displ. norm : 0.1049589 α lambda -0.9037961E-05 maximum displ.: 0.0586578 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -130.9677856 -0.130968E+03 0.171E-02 1.24 0.0 T 2 -130.9677854 0.275250E-06 0.150E-02 1.24 1.0 T 3 -130.9677857 -0.384925E-06 0.108E-02 1.24 1.1 T 4 -130.9677859 -0.190902E-06 0.641E-03 1.24 1.8 T 5 -130.9677861 -0.140125E-06 0.111E-03 1.24 10.4 T 6 -130.9677861 -0.107300E-07 0.777E-04 1.24 14.9 T 7 -130.9677861 -0.129086E-08 0.529E-04 1.24 21.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991387 Eh change -0.9557136E-05 Eh gradient norm : 0.0008333 Eh/α predicted -0.4544686E-05 ( -52.45%) displ. norm : 0.1365192 α lambda -0.1140341E-04 maximum displ.: 0.0737235 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -130.9680469 -0.130968E+03 0.231E-02 1.24 0.0 T 2 -130.9680465 0.456895E-06 0.198E-02 1.24 1.0 T 3 -130.9680473 -0.799333E-06 0.139E-02 1.24 1.0 T 4 -130.9680476 -0.310206E-06 0.912E-03 1.24 1.3 T 5 -130.9680479 -0.303047E-06 0.179E-03 1.24 6.4 T 6 -130.9680479 -0.132360E-07 0.127E-03 1.24 9.1 T 7 -130.9680479 -0.159434E-08 0.614E-04 1.24 18.8 T 8 -130.9680479 -0.368823E-08 0.415E-04 1.24 27.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991513 Eh change -0.1261732E-04 Eh gradient norm : 0.0008481 Eh/α predicted -0.5751277E-05 ( -54.42%) displ. norm : 0.1352950 α lambda -0.1068623E-04 maximum displ.: 0.0654802 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -130.9677896 -0.130968E+03 0.232E-02 1.24 0.0 T 2 -130.9677890 0.623991E-06 0.207E-02 1.24 1.0 T 3 -130.9677901 -0.105186E-05 0.142E-02 1.24 1.0 T 4 -130.9677903 -0.269656E-06 0.834E-03 1.24 1.4 T 5 -130.9677906 -0.305701E-06 0.187E-03 1.24 6.2 T 6 -130.9677907 -0.192898E-07 0.114E-03 1.24 10.1 T 7 -130.9677907 0.977707E-11 0.581E-04 1.24 19.9 T 8 -130.9677907 -0.363431E-08 0.351E-04 1.24 32.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991626 Eh change -0.1128891E-04 Eh gradient norm : 0.0008291 Eh/α predicted -0.5390419E-05 ( -52.25%) displ. norm : 0.1155003 α lambda -0.8216951E-05 maximum displ.: 0.0504938 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -130.9677501 -0.130968E+03 0.200E-02 1.24 0.0 T 2 -130.9677494 0.606642E-06 0.184E-02 1.25 1.0 T 3 -130.9677504 -0.980304E-06 0.125E-02 1.24 1.0 T 4 -130.9677507 -0.248650E-06 0.571E-03 1.24 2.0 T 5 -130.9677509 -0.229158E-06 0.175E-03 1.24 6.6 T 6 -130.9677509 -0.197688E-07 0.109E-03 1.24 10.6 T 7 -130.9677509 -0.916486E-09 0.516E-04 1.24 22.4 T 8 -130.9677509 -0.198835E-08 0.322E-04 1.24 35.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991710 Eh change -0.8395697E-05 Eh gradient norm : 0.0006634 Eh/α predicted -0.4135625E-05 ( -50.74%) displ. norm : 0.1001590 α lambda -0.6291177E-05 maximum displ.: 0.0444609 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -130.9674144 -0.130967E+03 0.173E-02 1.24 0.0 T 2 -130.9674138 0.654255E-06 0.189E-02 1.24 1.0 T 3 -130.9674150 -0.116445E-05 0.920E-03 1.24 1.3 T 4 -130.9674149 0.209565E-07 0.473E-03 1.24 2.4 T 5 -130.9674151 -0.179439E-06 0.166E-03 1.24 6.9 T 6 -130.9674151 -0.181684E-07 0.805E-04 1.24 14.3 T 7 -130.9674151 0.595463E-09 0.507E-04 1.24 22.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991772 Eh change -0.6206198E-05 Eh gradient norm : 0.0005715 Eh/α predicted -0.3163422E-05 ( -49.03%) displ. norm : 0.0800134 α lambda -0.4180441E-05 maximum displ.: 0.0373901 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -130.9675455 -0.130968E+03 0.135E-02 1.24 0.0 T 2 -130.9675449 0.512914E-06 0.165E-02 1.24 1.0 T 3 -130.9675458 -0.856447E-06 0.637E-03 1.24 1.8 T 4 -130.9675458 0.307011E-09 0.398E-03 1.24 2.9 T 5 -130.9675459 -0.661475E-07 0.118E-03 1.24 9.8 T 6 -130.9675459 -0.925081E-08 0.579E-04 1.24 20.0 T 7 -130.9675459 -0.124842E-08 0.426E-04 1.24 27.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.028 sec * total energy : -129.2991814 Eh change -0.4199373E-05 Eh gradient norm : 0.0004815 Eh/α predicted -0.2100441E-05 ( -49.98%) displ. norm : 0.0628352 α lambda -0.2877109E-05 maximum displ.: 0.0328949 α in ANC's #4, #2, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 64 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0287091 Eh -18.0152 kcal/mol total RMSD : 1.7022271 a0 0.9008 Å total power (kW/mol): -1.1777454 (step) -9.1004 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.283 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.266 sec ( 3.208%) ANC generation ... 0 min, 0.016 sec ( 0.198%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 7.926 sec ( 95.697%) optimization log ... 0 min, 0.026 sec ( 0.311%) hessian update ... 0 min, 0.003 sec ( 0.040%) rational function ... 0 min, 0.021 sec ( 0.255%) ================ final structure: ================ 75 xtb: 6.5.1 (b24c23e) N -1.78728769582706 1.20718200144586 5.77637744187430 Mo -3.20274480120632 2.46100776373200 5.22484424564962 N -4.51933025078234 2.34232425836402 6.71289809654313 C -4.25228832326923 2.82669978258635 8.05767263811957 C -2.73586817260353 2.84254516835797 8.20862215516147 N -2.14152356414413 3.39916905734901 6.96930795274959 C -0.71937216394506 3.00074055870460 6.87389903117208 C -0.62133598671010 1.49232889939330 6.56794265189233 C -2.27981968464655 4.87793181012450 6.98981098504639 C -2.59265774489704 5.39205448736198 5.58285700320370 N -3.39528782784186 4.37613695788238 4.92490221191736 H 0.29889462115247 1.28190131117561 6.00934329207344 H -0.60204460254164 0.87951823440728 7.47783414919858 H -0.26622336629012 3.57424481534591 6.05783346727410 H -0.19527346289557 3.23456963597148 7.80628591508727 H -3.13244969591922 6.34443918405608 5.61685507547454 H -1.67471705852155 5.53409108039697 4.99748436329441 H -3.10991718062647 5.14423912035082 7.64751563359913 H -1.37037896282551 5.34247092791854 7.37995791670700 H -4.70871405470705 2.15784798077421 8.79489689488783 H -4.71399135036574 3.81508282260975 8.18700059410230 H -2.38869092867450 1.81504466397876 8.35445618540682 H -2.43151811371182 3.43662063392537 9.07547901339169 C -2.31292437066968 0.06364774321529 5.38655611346666 N -3.45334847950184 0.43437100146428 4.79133599795210 C -4.30594213103152 -0.14785209596683 3.89992725091006 O -4.87138390335344 0.63708918627236 3.13951950499250 C -4.50151745270482 -1.60957491973696 3.88305831181273 C -4.87134871794610 -2.23505702309024 2.69164177349087 C -5.06431912998950 -3.60390831177403 2.65989923890704 C -4.90520367521919 -4.36153424664716 3.80991428532266 C -4.55802791895630 -3.72821335909178 4.99347730263728 Br -4.34869582680542 -4.75551531350425 6.59645318263337 C -4.35217913147386 -2.36164450725873 5.04773544836306 C -4.54433474539426 4.68471426583179 4.33718340382023 N -5.18729324624659 5.78087513340133 4.49899297492416 C -6.33642443420364 6.07788514660494 3.80615446812741 O -6.46120288034628 5.86749665651246 2.61163689809519 C -7.36485466547088 6.74913878271502 4.63790276298441 C -8.52156051330368 7.24830742160728 4.04426825371220 C -9.50099449683486 7.84217898841207 4.82021364845650 C -9.34676907618657 7.93333621452683 6.19465089018066 C -8.19799371722230 7.42155469049110 6.77381105624117 Br -7.96688838574017 7.51763765959935 8.65707761038474 C -7.20321923636783 6.83725988998353 6.01687842204900 C -5.74203005074553 2.49755639454257 6.23225758993658 N -6.68777280823949 3.14573451504491 6.83398136153751 C -7.78706058147912 3.52507080822910 6.10329991793136 O -7.80301189839975 3.55244191015019 4.87578459707796 C -8.91720782555481 4.01012935867685 6.92854715819914 C -8.89930670132404 3.94147298002864 8.31951882935622 C -9.97034120605231 4.42663052071014 9.04836332752384 C -11.06120571208066 4.98949370579562 8.40561550176162 C -11.06749239013058 5.05313981348181 7.02062373106822 Br -12.55835089608973 5.84844292519274 6.12048258953480 C -10.01452586315558 4.56570722200014 6.27437317991170 H -1.88188698418853 -0.93205272824315 5.47095121034082 H -4.99907519560662 -1.63527309044347 1.80364808419673 H -5.34405380381988 -4.08856915604791 1.73767910358679 H -5.05721576022086 -5.42949750100101 3.78909782348255 H -4.12027879866634 -1.88839970075252 5.98941527994732 H -4.96704588327116 3.84169341718726 3.73336679630524 H -8.63427047427816 7.16049095318066 2.97393404135194 H -10.39620357494994 8.23153669334640 4.36032629298440 H -10.11133478870742 8.39269446969208 6.80262259780702 H -6.31163420143811 6.44693825546861 6.48045149053849 H -5.91387778127098 2.02833659950186 5.24148650014336 H -8.04110143063875 3.51562118460879 8.81258588483360 H -9.95697495163023 4.38206138052757 10.12594730600167 H -11.89388616646885 5.38033706503108 8.96976903717809 H -10.01199870120995 4.61582305390474 5.19524675505862 N -2.11807360117462 2.51501563251701 3.11715575583815 H -1.28062853233705 1.94162207803038 2.97024411081211 H -1.88610689046442 3.44739133407543 2.76068787963895 H -2.83268003969365 2.14463274594435 2.47872055281342 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9697 N1-C8=1.4378 N1-C24=1.3175 Mo2-N1=1.9697 Mo2-N3=1.9904 Mo2-N6=2.2471 Mo2-N11=1.9480 Mo2-C24=2.5623 Mo2-N25=2.0876 Mo2-C35=2.7446 Mo2-C46=2.7321 Mo2-N72=2.3710 N3-Mo2=1.9904 N3-C4=1.4541 N3-C46=1.3229 C4-N3=1.4541 C4-C5=1.5240 C4-H20=1.0951 C4-H21=1.0985 C5-C4=1.5240 C5-N6=1.4829 C5-H22=1.0943 C5-H23=1.0941 N6-Mo2=2.2471 N6-C5=1.4829 N6-C7=1.4800 N6-C9=1.4854 C7-N6=1.4800 C7-C8=1.5422 C7-H14=1.0955 C7-H15=1.0949 C8-N1=1.4378 C8-C7=1.5422 C8-H12=1.0969 C8-H13=1.0972 C9-N6=1.4854 C9-C10=1.5303 C9-H18=1.0920 C9-H19=1.0932 C10-C9=1.5303 C10-N11=1.4523 C10-H16=1.0952 C10-H17=1.0979 N11-Mo2=1.9480 N11-C10=1.4523 N11-C35=1.3270 H12-C8=1.0969 H13-C8=1.0972 H14-C7=1.0955 H15-C7=1.0949 H16-C10=1.0952 H17-C10=1.0979 H18-C9=1.0920 H19-C9=1.0932 H20-C4=1.0951 H21-C4=1.0985 H22-C5=1.0943 H23-C5=1.0941 C24-N1=1.3175 C24-Mo2=2.5623 C24-N25=1.3388 C24-H57=1.0883 N25-Mo2=2.0876 N25-C24=1.3388 N25-C26=1.3640 C26-N25=1.3640 C26-O27=1.2305 C26-C28=1.4748 O27-C26=1.2305 C28-C26=1.4748 C28-C29=1.3955 C28-C34=1.3944 C29-C28=1.3955 C29-C30=1.3828 C29-H58=1.0792 C30-C29=1.3828 C30-C31=1.3863 C30-H59=1.0787 C31-C30=1.3863 C31-C32=1.3865 C31-H60=1.0789 C32-C31=1.3865 C32-Br33=1.9154 C32-C34=1.3831 Br33-C32=1.9154 C34-C28=1.3944 C34-C32=1.3831 C34-H61=1.0791 C35-Mo2=2.7446 C35-N11=1.3270 C35-N36=1.2811 C35-H62=1.1198 N36-C35=1.2811 N36-C37=1.3743 C37-N36=1.3743 C37-O38=1.2193 C37-C39=1.4833 O38-C37=1.2193 C39-C37=1.4833 C39-C40=1.3927 C39-C45=1.3912 C40-C39=1.3927 C40-C41=1.3835 C40-H63=1.0798 C41-C40=1.3835 C41-C42=1.3861 C41-H64=1.0791 C42-C41=1.3861 C42-C43=1.3846 C42-H65=1.0794 C43-C42=1.3846 C43-Br44=1.8998 C43-C45=1.3798 Br44-C43=1.8998 C45-C39=1.3912 C45-C43=1.3798 C45-H66=1.0780 C46-Mo2=2.7321 C46-N3=1.3229 C46-N47=1.2948 C46-H67=1.1097 N47-C46=1.2948 N47-C48=1.3734 C48-N47=1.3734 C48-O49=1.2279 C48-C50=1.4811 O49-C48=1.2279 C50-C48=1.4811 C50-C51=1.3928 C50-C56=1.3931 C51-C50=1.3928 C51-C52=1.3834 C51-H68=1.0775 C52-C51=1.3834 C52-C53=1.3856 C52-H69=1.0786 C53-C52=1.3856 C53-C54=1.3865 C53-H70=1.0791 C54-C53=1.3865 C54-Br55=1.9145 C54-C56=1.3796 Br55-C54=1.9145 C56-C50=1.3931 C56-C54=1.3796 C56-H71=1.0803 H57-C24=1.0883 H58-C29=1.0792 H59-C30=1.0787 H60-C31=1.0789 H61-C34=1.0791 H62-C35=1.1198 H63-C40=1.0798 H64-C41=1.0791 H65-C42=1.0794 H66-C45=1.0780 H67-C46=1.1097 H68-C51=1.0775 H69-C52=1.0786 H70-C53=1.0791 H71-C56=1.0803 N72-Mo2=2.3710 N72-H73=1.0255 N72-H74=1.0248 N72-H75=1.0273 H73-N72=1.0255 H74-N72=1.0248 H75-N72=1.0273 C H Rav=1.0893 sigma=0.0107 Rmin=1.0775 Rmax=1.1198 27 C C Rav=1.4168 sigma=0.0534 Rmin=1.3796 Rmax=1.5422 24 N H Rav=1.0259 sigma=0.0011 Rmin=1.0248 Rmax=1.0273 3 N C Rav=1.3858 sigma=0.0704 Rmin=1.2811 Rmax=1.4854 15 O C Rav=1.2259 sigma=0.0048 Rmin=1.2193 Rmax=1.2305 3 Br C Rav=1.9099 sigma=0.0071 Rmin=1.8998 Rmax=1.9154 3 Mo C Rav=2.6796 sigma=0.0831 Rmin=2.5623 Rmax=2.7446 3 Mo N Rav=2.1023 sigma=0.1567 Rmin=1.9480 Rmax=2.3710 6 selected bond angles (degree) -------------------- C8-N1-Mo2=127.64 C24-N1-Mo2=100.54 C24-N1-C8=131.19 N3-Mo2-N1=103.18 N6-Mo2-N1= 73.08 N6-Mo2-N3= 75.93 N11-Mo2-N1=137.73 N11-Mo2-N3= 96.22 N11-Mo2-N6= 75.86 C24-Mo2-N1= 30.37 C24-Mo2-N3= 97.28 C24-Mo2-N6=100.23 C24-Mo2-N11=164.55 N25-Mo2-N1= 61.73 N25-Mo2-N3= 91.03 N25-Mo2-N6=128.55 N25-Mo2-N11=155.59 N25-Mo2-C24= 31.40 C35-Mo2-N1=163.25 C35-Mo2-N3= 88.10 C35-Mo2-N6= 98.26 C35-Mo2-N11= 26.54 C35-Mo2-C24=161.48 C35-Mo2-N25=131.36 C46-Mo2-N1=124.97 C46-Mo2-N3= 27.17 C46-Mo2-N6= 98.46 C46-Mo2-N11= 87.23 C46-Mo2-C24=108.18 C46-Mo2-N25= 88.74 C46-Mo2-C35= 69.76 N72-Mo2-N1= 86.25 N72-Mo2-N3=165.59 N72-Mo2-N6=117.68 N72-Mo2-N11= 83.45 N72-Mo2-C24= 85.33 N72-Mo2-N25= 83.82 N72-Mo2-C35= 85.28 N72-Mo2-C46=138.82 C4-N3-Mo2=123.37 C46-N3-Mo2=109.43 C46-N3-C4=117.82 C5-C4-N3=106.13 H20-C4-N3=110.04 H20-C4-C5=110.76 H21-C4-N3=109.35 H21-C4-C5=113.40 H21-C4-H20=107.16 N6-C5-C4=108.66 H22-C5-C4=108.61 H22-C5-N6=109.67 H23-C5-C4=111.16 H23-C5-N6=110.30 H23-C5-H22=108.42 C5-N6-Mo2=107.63 C7-N6-Mo2=106.94 C7-N6-C5=109.75 C9-N6-Mo2=112.48 C9-N6-C5=108.96 C9-N6-C7=111.00 C8-C7-N6=109.70 H14-C7-N6=107.73 H14-C7-C8=109.75 H15-C7-N6=110.34 H15-C7-C8=110.33 H15-C7-H14=108.94 C7-C8-N1=104.57 H12-C8-N1=111.22 H12-C8-C7=110.00 H13-C8-N1=111.10 H13-C8-C7=112.51 H13-C8-H12=107.48 C10-C9-N6=109.93 H18-C9-N6=108.78 H18-C9-C10=108.45 H19-C9-N6=110.52 H19-C9-C10=110.82 H19-C9-H18=108.29 N11-C10-C9=107.13 H16-C10-C9=111.37 H16-C10-N11=110.48 H17-C10-C9=111.27 H17-C10-N11=108.12 H17-C10-H16=108.43 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=270.19 N3-Mo2-N1-C24= 81.82 N6-Mo2-N1-C8=340.79 N6-Mo2-N1-C24=152.42 N11-Mo2-N1-C8= 25.22 N11-Mo2-N1-C24=196.85 C24-Mo2-N1-C8=188.37 N25-Mo2-N1-C8=186.22 N25-Mo2-N1-C24=357.85 C35-Mo2-N1-C8= 41.48 C35-Mo2-N1-C24=213.11 C46-Mo2-N1-C8=252.23 C46-Mo2-N1-C24= 63.86 N72-Mo2-N1-C8=101.22 N72-Mo2-N1-C24=272.85 C4-N3-Mo2-N1= 68.02 C4-N3-Mo2-N6=359.54 C4-N3-Mo2-N11=285.84 C4-N3-Mo2-C24= 98.32 C4-N3-Mo2-N25=129.19 C4-N3-Mo2-C35=260.53 C4-N3-Mo2-C46=214.42 C4-N3-Mo2-N72=197.94 C46-N3-Mo2-N1=213.61 C46-N3-Mo2-N6=145.12 C46-N3-Mo2-N11= 71.42 C46-N3-Mo2-C24=243.90 C46-N3-Mo2-N25=274.77 C46-N3-Mo2-C35= 46.12 C46-N3-Mo2-N72=343.53 C5-C4-N3-Mo2=336.83 C5-C4-N3-C46=193.89 H20-C4-N3-Mo2=216.96 H20-C4-N3-C46= 74.01 H21-C4-N3-Mo2= 99.50 H21-C4-N3-C46=316.56 N6-C5-C4-N3= 43.23 N6-C5-C4-H20=162.64 N6-C5-C4-H21=283.16 H22-C5-C4-N3=283.98 H22-C5-C4-H20= 43.38 H22-C5-C4-H21=163.91 H23-C5-C4-N3=164.78 H23-C5-C4-H20=284.19 H23-C5-C4-H21= 44.71 C5-N6-Mo2-N1=276.10 C5-N6-Mo2-N3= 24.88 C5-N6-Mo2-N11=125.15 C5-N6-Mo2-C24=289.85 C5-N6-Mo2-N25=305.02 C5-N6-Mo2-C35=110.81 C5-N6-Mo2-C46= 40.18 C5-N6-Mo2-N72=199.79 C7-N6-Mo2-N1= 33.97 C7-N6-Mo2-N3=142.75 C7-N6-Mo2-N11=243.02 C7-N6-Mo2-C24= 47.72 C7-N6-Mo2-N25= 62.89 C7-N6-Mo2-C35=228.68 C7-N6-Mo2-C46=158.05 C7-N6-Mo2-N72=317.65 C9-N6-Mo2-N1=156.07 C9-N6-Mo2-N3=264.85 C9-N6-Mo2-N11= 5.12 C9-N6-Mo2-C24=169.83 C9-N6-Mo2-N25=184.99 C9-N6-Mo2-C35=350.78 C9-N6-Mo2-C46=280.16 C9-N6-Mo2-N72= 79.76 Mo2-N6-C5-C4=315.86 Mo2-N6-C5-H22= 74.44 Mo2-N6-C5-H23=193.79 C7-N6-C5-C4=199.83 C7-N6-C5-H22=318.41 C7-N6-C5-H23= 77.75 C9-N6-C5-C4= 78.09 C9-N6-C5-H22=196.68 C9-N6-C5-H23=316.02 C8-C7-N6-Mo2=314.44 C8-C7-N6-C5= 70.91 C8-C7-N6-C9=191.41 H14-C7-N6-Mo2= 73.87 H14-C7-N6-C5=190.34 H14-C7-N6-C9=310.84 H15-C7-N6-Mo2=192.68 H15-C7-N6-C5=309.15 H15-C7-N6-C9= 69.65 C7-C8-N1-Mo2=359.37 C7-C8-N1-C24=190.34 H12-C8-N1-Mo2=240.69 H12-C8-N1-C24= 71.65 H13-C8-N1-Mo2=121.00 H13-C8-N1-C24=311.97 N1-C8-C7-N6= 31.70 N1-C8-C7-H14=273.52 N1-C8-C7-H15=153.47 H12-C8-C7-N6=151.21 H12-C8-C7-H14= 33.03 H12-C8-C7-H15=272.98 H13-C8-C7-N6=271.01 H13-C8-C7-H14=152.82 H13-C8-C7-H15= 32.77 C10-C9-N6-Mo2=337.13 C10-C9-N6-C5=217.87 C10-C9-N6-C7= 96.90 H18-C9-N6-Mo2= 95.73 H18-C9-N6-C5=336.48 H18-C9-N6-C7=215.50 H19-C9-N6-Mo2=214.49 H19-C9-N6-C5= 95.23 H19-C9-N6-C7=334.26 N11-C10-C9-N6= 33.22 N11-C10-C9-H18=274.42 N11-C10-C9-H19=155.69 H16-C10-C9-N6=154.14 H16-C10-C9-H18= 35.34 H16-C10-C9-H19=276.60 H17-C10-C9-N6=275.24 H17-C10-C9-H18=156.44 H17-C10-C9-H19= 37.70 CMA Distance (Angstroems) --------------------------- R(CMA): 4.6112 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 234 : : # atomic orbitals 230 : : # shells 124 : : # electrons 234 : : 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 -130.9675459 -0.130968E+03 0.269E-04 1.24 0.0 T 2 -130.9675459 -0.106041E-09 0.313E-04 1.24 36.8 T 3 -130.9675459 -0.385995E-09 0.188E-04 1.24 61.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8635080 -23.4972 ... ... ... ... 112 2.0000 -0.4273761 -11.6295 113 2.0000 -0.4246149 -11.5544 114 2.0000 -0.4222579 -11.4902 115 2.0000 -0.4216870 -11.4747 116 2.0000 -0.4187181 -11.3939 117 1.0000 -0.3962724 -10.7831 118 1.0000 -0.3806120 -10.3570 (HOMO) 119 -0.3349308 -9.1139 (LUMO) 120 -0.3213756 -8.7451 121 -0.3141666 -8.5489 122 -0.3076686 -8.3721 123 -0.2884404 -7.8489 ... ... ... 230 1.4401259 39.1878 ------------------------------------------------------------- HL-Gap 0.0456813 Eh 1.2431 eV Fermi-level -0.3826172 Eh -10.4115 eV transition dipole moment (au) for excitation: 117 118 X Y Z 0.3691 -0.7204 -0.1132 total (au/Debye): 0.817 2.077 dE (eV) : 0.426 oscillator strength : 0.98630E-02 SCC (total) 0 d, 0 h, 0 min, 0.120 sec SCC setup ... 0 min, 0.002 sec ( 1.452%) Dispersion ... 0 min, 0.001 sec ( 0.915%) classical contributions ... 0 min, 0.000 sec ( 0.110%) integral evaluation ... 0 min, 0.007 sec ( 6.257%) iterations ... 0 min, 0.029 sec ( 24.040%) molecular gradient ... 0 min, 0.028 sec ( 23.111%) printout ... 0 min, 0.053 sec ( 44.068%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.299181398885 Eh :: :: total w/o Gsasa/hb -129.256691755380 Eh :: :: gradient norm 0.000481401991 Eh/a0 :: :: HOMO-LUMO gap 1.243050116900 eV :: ::.................................................:: :: SCC energy -130.967545882936 Eh :: :: -> isotropic ES 0.302664947136 Eh :: :: -> anisotropic ES -0.032714464903 Eh :: :: -> anisotropic XC 0.055881991402 Eh :: :: -> dispersion -0.118607496538 Eh :: :: -> Gsolv -0.131340342714 Eh :: :: -> Gelec -0.088850699209 Eh :: :: -> Gsasa -0.047013523377 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.664332884740 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000199 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00048 estimated CPU time 30.10 min estimated wall time 2.51 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 6.27 8.41 9.26 13.31 20.08 21.47 eigval : 29.28 35.40 39.00 39.76 47.18 56.17 eigval : 59.48 63.61 72.34 79.79 89.28 108.46 eigval : 113.42 120.56 121.76 132.95 144.76 149.78 eigval : 152.47 156.83 164.87 166.06 172.05 174.18 eigval : 180.23 196.74 210.21 213.51 228.94 246.03 eigval : 251.16 254.27 265.85 267.77 271.84 278.50 eigval : 282.62 283.75 290.28 295.43 302.78 313.83 eigval : 327.15 352.56 360.93 376.03 382.77 387.66 eigval : 389.73 391.18 399.97 409.47 417.42 440.91 eigval : 449.11 458.52 460.01 472.51 481.06 492.22 eigval : 504.96 541.17 548.86 565.49 584.94 597.37 eigval : 614.10 616.30 617.59 633.74 634.18 635.80 eigval : 642.06 646.71 654.87 673.50 700.49 702.16 eigval : 707.24 723.10 729.87 735.93 783.99 796.77 eigval : 797.22 798.76 812.55 837.22 845.57 859.43 eigval : 866.32 870.84 888.72 890.71 894.82 902.67 eigval : 903.30 906.23 906.45 924.35 931.42 931.86 eigval : 934.11 954.14 968.78 976.80 980.73 983.57 eigval : 1013.18 1022.56 1043.69 1054.57 1058.72 1070.71 eigval : 1082.15 1093.42 1093.76 1094.28 1100.48 1107.60 eigval : 1111.49 1112.87 1115.09 1121.86 1132.42 1140.12 eigval : 1140.69 1147.48 1167.45 1171.40 1173.04 1175.57 eigval : 1181.94 1198.40 1209.21 1210.86 1221.18 1226.33 eigval : 1235.36 1240.90 1247.22 1248.61 1254.45 1273.63 eigval : 1280.16 1288.36 1289.96 1294.54 1318.35 1321.30 eigval : 1323.39 1323.81 1325.61 1333.44 1379.55 1385.10 eigval : 1401.96 1407.16 1410.86 1421.91 1424.73 1434.43 eigval : 1436.89 1437.90 1440.17 1443.55 1446.06 1453.49 eigval : 1465.24 1468.46 1508.92 1519.09 1552.88 1556.05 eigval : 1560.61 1564.35 1569.82 1578.05 1580.21 1591.19 eigval : 1612.53 1627.06 1669.02 2610.41 2727.70 2900.53 eigval : 2902.73 2910.45 2929.44 2947.94 2949.60 2953.42 eigval : 2954.01 2959.06 2959.49 2967.03 2969.72 2989.00 eigval : 3091.10 3092.23 3096.73 3097.01 3097.75 3098.17 eigval : 3103.33 3104.80 3107.08 3110.85 3112.36 3122.66 eigval : 3273.99 3302.43 3315.33 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8635083 -23.4973 ... ... ... ... 106 2.0000 -0.4455010 -12.1227 107 2.0000 -0.4408682 -11.9966 108 2.0000 -0.4381169 -11.9218 109 2.0000 -0.4352704 -11.8443 110 2.0000 -0.4337335 -11.8025 111 2.0000 -0.4303051 -11.7092 112 2.0000 -0.4273768 -11.6295 113 2.0000 -0.4246157 -11.5544 114 2.0000 -0.4222587 -11.4902 115 2.0000 -0.4216878 -11.4747 116 2.0000 -0.4187189 -11.3939 117 1.0000 -0.3962730 -10.7831 118 1.0000 -0.3806127 -10.3570 (HOMO) 119 -0.3349313 -9.1139 (LUMO) 120 -0.3213762 -8.7451 121 -0.3141673 -8.5489 122 -0.3076693 -8.3721 123 -0.2884410 -7.8489 124 -0.2822071 -7.6792 125 -0.2708141 -7.3692 126 -0.2676399 -7.2829 127 -0.2670166 -7.2659 128 -0.2642186 -7.1898 129 -0.2502789 -6.8104 ... ... ... 230 1.4401250 39.1878 ------------------------------------------------------------- HL-Gap 0.0456814 Eh 1.2431 eV Fermi-level -0.3826179 Eh -10.4116 eV # Z covCN q C6AA α(0) 1 7 N 2.822 -0.149 24.211 7.308 2 42 Mo 6.511 0.391 371.052 39.619 3 7 N 2.686 -0.204 25.440 7.491 4 6 C 3.810 -0.010 20.740 6.483 5 6 C 3.817 -0.041 21.293 6.567 6 7 N 3.516 -0.088 22.946 7.115 7 6 C 3.821 -0.046 21.376 6.580 8 6 C 3.779 -0.021 20.969 6.524 9 6 C 3.783 -0.039 21.288 6.572 10 6 C 3.812 -0.014 20.813 6.494 11 7 N 2.686 -0.219 25.781 7.541 12 1 H 0.924 0.132 1.521 1.929 13 1 H 0.924 0.124 1.581 1.966 14 1 H 0.924 0.128 1.553 1.949 15 1 H 0.924 0.139 1.470 1.896 16 1 H 0.924 0.103 1.761 2.075 17 1 H 0.923 0.105 1.741 2.063 18 1 H 0.924 0.114 1.667 2.019 19 1 H 0.924 0.130 1.533 1.936 20 1 H 0.924 0.111 1.692 2.034 21 1 H 0.923 0.093 1.846 2.125 22 1 H 0.924 0.115 1.652 2.010 23 1 H 0.924 0.132 1.517 1.926 24 6 C 3.346 0.101 23.296 7.616 25 7 N 2.811 -0.211 25.594 7.514 26 6 C 2.785 0.287 22.133 7.706 27 8 O 0.865 -0.427 22.218 6.320 28 6 C 2.975 -0.015 28.390 8.740 29 6 C 2.921 -0.017 28.431 8.744 30 6 C 2.920 -0.017 28.441 8.745 31 6 C 2.981 -0.020 28.509 8.758 32 6 C 2.914 0.095 25.891 8.344 33 35 Br 1.058 -0.166 189.626 22.203 34 6 C 2.993 -0.034 28.843 8.810 35 6 C 3.122 0.175 24.078 8.036 36 7 N 1.838 -0.280 28.099 7.856 37 6 C 2.791 0.301 21.892 7.664 38 8 O 0.858 -0.449 22.694 6.387 39 6 C 2.981 -0.013 28.321 8.730 40 6 C 2.922 -0.018 28.466 8.749 41 6 C 2.922 -0.021 28.537 8.760 42 6 C 2.990 -0.026 28.650 8.780 43 6 C 2.917 0.080 26.218 8.397 44 35 Br 1.079 -0.156 189.361 22.188 45 6 C 3.007 -0.033 28.798 8.803 46 6 C 3.171 0.173 23.959 7.996 47 7 N 1.837 -0.311 28.908 7.968 48 6 C 2.812 0.293 22.032 7.690 49 8 O 0.858 -0.491 23.578 6.510 50 6 C 2.980 -0.018 28.452 8.750 51 6 C 2.920 -0.024 28.592 8.769 52 6 C 2.921 -0.019 28.481 8.752 53 6 C 2.984 -0.024 28.584 8.770 54 6 C 2.915 0.085 26.115 8.380 55 35 Br 1.059 -0.182 190.080 22.230 56 6 C 2.996 -0.027 28.659 8.782 57 1 H 0.925 0.108 1.717 2.049 58 1 H 0.926 0.070 2.086 2.258 59 1 H 0.926 0.074 2.041 2.234 60 1 H 0.926 0.077 2.010 2.217 61 1 H 0.926 0.077 2.007 2.215 62 1 H 0.921 0.055 2.254 2.348 63 1 H 0.926 0.059 2.213 2.326 64 1 H 0.926 0.066 2.135 2.285 65 1 H 0.926 0.068 2.106 2.270 66 1 H 0.926 0.065 2.137 2.286 67 1 H 0.922 0.051 2.312 2.378 68 1 H 0.926 0.079 1.986 2.204 69 1 H 0.926 0.078 2.005 2.214 70 1 H 0.926 0.074 2.041 2.234 71 1 H 0.926 0.050 2.316 2.380 72 7 N 3.285 -0.286 27.373 7.771 73 1 H 0.859 0.222 0.999 1.566 74 1 H 0.859 0.219 1.014 1.578 75 1 H 0.859 0.215 1.032 1.591 Mol. C6AA /au·bohr⁶ : 94013.771016 Mol. C8AA /au·bohr⁸ : 3029995.440274 Mol. α(0) /au : 491.069238 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 3.516 -- 24 C 1.393 8 C 0.981 2 Mo 0.903 25 N 0.113 2 42 Mo 5.643 -- 1 N 0.903 11 N 0.844 3 N 0.811 25 N 0.626 6 N 0.590 72 N 0.479 35 C 0.112 24 C 0.107 46 C 0.103 3 7 N 3.432 -- 46 C 1.351 4 C 0.972 2 Mo 0.811 47 N 0.106 4 6 C 3.957 -- 5 C 0.997 3 N 0.972 20 H 0.946 21 H 0.936 5 6 C 3.944 -- 4 C 0.997 6 N 0.952 23 H 0.951 22 H 0.939 6 7 N 3.579 -- 7 C 0.958 5 C 0.952 9 C 0.952 2 Mo 0.590 7 6 C 3.937 -- 8 C 0.985 6 N 0.958 15 H 0.949 14 H 0.939 8 6 C 3.945 -- 7 C 0.985 1 N 0.981 13 H 0.935 12 H 0.933 9 6 C 3.937 -- 10 C 0.987 19 H 0.953 6 N 0.952 18 H 0.950 10 6 C 3.958 -- 9 C 0.987 11 N 0.970 16 H 0.952 17 H 0.937 11 7 N 3.412 -- 35 C 1.317 10 C 0.970 2 Mo 0.844 36 N 0.124 12 1 H 0.979 -- 8 C 0.933 13 1 H 0.981 -- 8 C 0.935 14 1 H 0.983 -- 7 C 0.939 15 1 H 0.979 -- 7 C 0.949 16 1 H 0.987 -- 10 C 0.952 17 1 H 0.984 -- 10 C 0.937 18 1 H 0.986 -- 9 C 0.950 19 1 H 0.982 -- 9 C 0.953 20 1 H 0.985 -- 4 C 0.946 21 1 H 0.987 -- 4 C 0.936 22 1 H 0.986 -- 5 C 0.939 23 1 H 0.981 -- 5 C 0.951 24 6 C 3.795 -- 1 N 1.393 25 N 1.274 57 H 0.916 2 Mo 0.107 25 7 N 3.415 -- 24 C 1.274 26 C 1.145 2 Mo 0.626 27 O 0.113 1 N 0.113 26 6 C 3.913 -- 27 O 1.619 25 N 1.145 28 C 1.016 27 8 O 2.006 -- 26 C 1.619 25 N 0.113 28 6 C 3.984 -- 34 C 1.377 29 C 1.374 26 C 1.016 29 6 C 3.978 -- 30 C 1.449 28 C 1.374 58 H 0.965 30 6 C 3.987 -- 29 C 1.449 31 C 1.431 59 H 0.964 34 C 0.105 31 6 C 3.980 -- 30 C 1.431 32 C 1.401 60 H 0.965 32 6 C 3.940 -- 34 C 1.422 31 C 1.401 33 Br 0.988 33 35 Br 1.124 -- 32 C 0.988 34 6 C 3.982 -- 32 C 1.422 28 C 1.377 61 H 0.960 30 C 0.105 35 6 C 3.956 -- 36 N 1.572 11 N 1.317 62 H 0.833 2 Mo 0.112 36 7 N 3.107 -- 35 C 1.572 37 C 1.142 11 N 0.124 38 O 0.117 37 6 C 3.929 -- 38 O 1.693 36 N 1.142 39 C 1.005 38 8 O 1.984 -- 37 C 1.693 36 N 0.117 39 6 C 3.986 -- 40 C 1.386 45 C 1.384 37 C 1.005 42 C 0.101 40 6 C 3.986 -- 41 C 1.448 39 C 1.386 63 H 0.966 41 6 C 3.988 -- 40 C 1.448 42 C 1.431 64 H 0.966 45 C 0.106 42 6 C 3.986 -- 41 C 1.431 43 C 1.406 65 H 0.967 39 C 0.101 43 6 C 3.943 -- 45 C 1.429 42 C 1.406 44 Br 0.976 44 35 Br 1.103 -- 43 C 0.976 45 6 C 3.987 -- 43 C 1.429 39 C 1.384 66 H 0.961 41 C 0.106 46 6 C 3.948 -- 47 N 1.514 3 N 1.351 67 H 0.860 2 Mo 0.103 47 7 N 3.030 -- 46 C 1.514 48 C 1.157 49 O 0.108 3 N 0.106 48 6 C 3.922 -- 49 O 1.652 47 N 1.157 50 C 1.016 49 8 O 1.951 -- 48 C 1.652 47 N 0.108 50 6 C 3.983 -- 51 C 1.383 56 C 1.378 48 C 1.016 51 6 C 3.983 -- 52 C 1.448 50 C 1.383 68 H 0.962 52 6 C 3.987 -- 51 C 1.448 53 C 1.432 69 H 0.964 56 C 0.105 53 6 C 3.981 -- 52 C 1.432 54 C 1.400 70 H 0.966 54 6 C 3.935 -- 56 C 1.431 53 C 1.400 55 Br 0.973 55 35 Br 1.105 -- 54 C 0.973 56 6 C 3.986 -- 54 C 1.431 50 C 1.378 71 H 0.965 52 C 0.105 57 1 H 0.985 -- 24 C 0.916 58 1 H 0.994 -- 29 C 0.965 59 1 H 0.994 -- 30 C 0.964 60 1 H 0.994 -- 31 C 0.965 61 1 H 0.994 -- 34 C 0.960 62 1 H 0.995 -- 35 C 0.833 63 1 H 0.996 -- 40 C 0.966 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.967 66 1 H 0.996 -- 45 C 0.961 67 1 H 0.998 -- 46 C 0.860 68 1 H 0.993 -- 51 C 0.962 69 1 H 0.993 -- 52 C 0.964 70 1 H 0.994 -- 53 C 0.966 71 1 H 0.997 -- 56 C 0.965 72 7 N 3.371 -- 74 H 0.929 73 H 0.928 75 H 0.920 2 Mo 0.479 73 1 H 0.949 -- 72 N 0.928 74 1 H 0.951 -- 72 N 0.929 75 1 H 0.953 -- 72 N 0.920 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.581 3.292 13.961 full: 0.787 2.398 12.032 31.248 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -179.849 45.403 -44.338 -34.661 114.316 224.188 q+dip: -144.704 54.767 -35.270 -23.004 82.525 179.974 full: -143.964 58.137 -33.343 -23.546 80.517 177.307 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 886.2825118 center of mass at/Å : -6.0283259 2.9165687 5.9282300 moments of inertia/u·Å² : 0.7280599E+04 0.1921783E+05 0.2222411E+05 rotational constants/cm⁻¹ : 0.2315418E-02 0.8771870E-03 0.7585290E-03 * 76 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9697176 2 42 Mo 3 7 N 1.9904241 3 7 N 4 6 C 1.4540805 4 6 C 5 6 C 1.5239972 5 6 C 6 7 N 1.4828944 6 7 N 7 6 C 1.4799875 1 7 N 8 6 C 1.4378206 7 6 C 8 6 C 1.5422472 6 7 N 9 6 C 1.4853572 9 6 C 10 6 C 1.5302646 2 42 Mo 11 7 N 1.9480140 10 6 C 11 7 N 1.4523114 8 6 C 12 1 H 1.0968763 8 6 C 13 1 H 1.0971836 7 6 C 14 1 H 1.0955429 7 6 C 15 1 H 1.0948520 10 6 C 16 1 H 1.0952479 10 6 C 17 1 H 1.0979303 9 6 C 18 1 H 1.0920426 9 6 C 19 1 H 1.0932035 4 6 C 20 1 H 1.0950740 4 6 C 21 1 H 1.0985430 5 6 C 22 1 H 1.0943295 5 6 C 23 1 H 1.0940730 1 7 N 24 6 C 1.3175453 2 42 Mo 25 7 N 2.0875797 (max) 24 6 C 25 7 N 1.3387644 25 7 N 26 6 C 1.3640050 26 6 C 27 8 O 1.2304785 28 6 C 29 6 C 1.3955202 29 6 C 30 6 C 1.3827507 30 6 C 31 6 C 1.3863080 31 6 C 32 6 C 1.3865238 32 6 C 33 35 Br 1.9153855 28 6 C 34 6 C 1.3944116 32 6 C 34 6 C 1.3830504 11 7 N 35 6 C 1.3270051 35 6 C 36 7 N 1.2810726 36 7 N 37 6 C 1.3743155 37 6 C 38 8 O 1.2193053 39 6 C 40 6 C 1.3926737 40 6 C 41 6 C 1.3834977 41 6 C 42 6 C 1.3860639 42 6 C 43 6 C 1.3845692 43 6 C 44 35 Br 1.8998250 39 6 C 45 6 C 1.3912101 43 6 C 45 6 C 1.3798275 3 7 N 46 6 C 1.3229163 46 6 C 47 7 N 1.2948498 47 7 N 48 6 C 1.3733992 48 6 C 49 8 O 1.2279242 50 6 C 51 6 C 1.3927802 51 6 C 52 6 C 1.3833681 52 6 C 53 6 C 1.3856137 53 6 C 54 6 C 1.3864678 54 6 C 55 35 Br 1.9145289 50 6 C 56 6 C 1.3930964 54 6 C 56 6 C 1.3795721 24 6 C 57 1 H 1.0882718 29 6 C 58 1 H 1.0791607 30 6 C 59 1 H 1.0787205 31 6 C 60 1 H 1.0789285 34 6 C 61 1 H 1.0791198 35 6 C 62 1 H 1.1198052 40 6 C 63 1 H 1.0798291 41 6 C 64 1 H 1.0791178 42 6 C 65 1 H 1.0794446 45 6 C 66 1 H 1.0780422 46 6 C 67 1 H 1.1096515 51 6 C 68 1 H 1.0774885 52 6 C 69 1 H 1.0785882 53 6 C 70 1 H 1.0790666 56 6 C 71 1 H 1.0802926 72 7 N 73 1 H 1.0255134 72 7 N 74 1 H 1.0247939 (min) 72 7 N 75 1 H 1.0273488 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0892750 1.1198052 1.0774885 6 C 6 C 21 1.4078007 1.5422472 1.3795721 1 H 7 N 3 1.0258854 1.0273488 1.0247939 6 C 7 N 15 1.3857550 1.4853572 1.2810726 6 C 8 O 3 1.2259027 1.2304785 1.2193053 6 C 35 Br 3 1.9099131 1.9153855 1.8998250 7 N 42 Mo 4 1.9989338 2.0875797 1.9480140 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 6.27 8.41 9.26 13.31 20.08 21.47 eigval : 29.28 35.40 39.00 39.76 47.18 56.17 eigval : 59.48 63.61 72.34 79.79 89.28 108.46 eigval : 113.42 120.56 121.76 132.95 144.76 149.78 eigval : 152.47 156.83 164.87 166.06 172.05 174.18 eigval : 180.23 196.74 210.21 213.51 228.94 246.03 eigval : 251.16 254.27 265.85 267.77 271.84 278.50 eigval : 282.62 283.75 290.28 295.43 302.78 313.83 eigval : 327.15 352.56 360.93 376.03 382.77 387.66 eigval : 389.73 391.18 399.97 409.47 417.42 440.91 eigval : 449.11 458.52 460.01 472.51 481.06 492.22 eigval : 504.96 541.17 548.86 565.49 584.94 597.37 eigval : 614.10 616.30 617.59 633.74 634.18 635.80 eigval : 642.06 646.71 654.87 673.50 700.49 702.16 eigval : 707.24 723.10 729.87 735.93 783.99 796.77 eigval : 797.22 798.76 812.55 837.22 845.57 859.43 eigval : 866.32 870.84 888.72 890.71 894.82 902.67 eigval : 903.30 906.23 906.45 924.35 931.42 931.86 eigval : 934.11 954.14 968.78 976.80 980.73 983.57 eigval : 1013.18 1022.56 1043.69 1054.57 1058.72 1070.71 eigval : 1082.15 1093.42 1093.76 1094.28 1100.48 1107.60 eigval : 1111.49 1112.87 1115.09 1121.86 1132.42 1140.12 eigval : 1140.69 1147.48 1167.45 1171.40 1173.04 1175.57 eigval : 1181.94 1198.40 1209.21 1210.86 1221.18 1226.33 eigval : 1235.36 1240.90 1247.22 1248.61 1254.45 1273.63 eigval : 1280.16 1288.36 1289.96 1294.54 1318.35 1321.30 eigval : 1323.39 1323.81 1325.61 1333.44 1379.55 1385.10 eigval : 1401.96 1407.16 1410.86 1421.91 1424.73 1434.43 eigval : 1436.89 1437.90 1440.17 1443.55 1446.06 1453.49 eigval : 1465.24 1468.46 1508.92 1519.09 1552.88 1556.05 eigval : 1560.61 1564.35 1569.82 1578.05 1580.21 1591.19 eigval : 1612.53 1627.06 1669.02 2610.41 2727.70 2900.53 eigval : 2902.73 2910.45 2929.44 2947.94 2949.60 2953.42 eigval : 2954.01 2959.06 2959.49 2967.03 2969.72 2989.00 eigval : 3091.10 3092.23 3096.73 3097.01 3097.75 3098.17 eigval : 3103.33 3104.80 3107.08 3110.85 3112.36 3122.66 eigval : 3273.99 3302.43 3315.33 reduced masses (amu) 1: 36.01 2: 45.91 3: 41.22 4: 39.63 5: 47.04 6: 45.48 7: 57.56 8: 48.07 9: 51.95 10: 50.71 11: 33.00 12: 32.00 13: 25.81 14: 32.25 15: 19.22 16: 38.17 17: 19.01 18: 21.07 19: 28.25 20: 14.34 21: 16.54 22: 23.50 23: 30.26 24: 16.52 25: 17.42 26: 17.60 27: 21.22 28: 7.89 29: 13.15 30: 22.77 31: 23.34 32: 15.35 33: 16.22 34: 16.02 35: 15.09 36: 13.25 37: 13.27 38: 14.14 39: 21.72 40: 29.12 41: 14.43 42: 14.80 43: 15.73 44: 22.23 45: 20.98 46: 20.83 47: 18.46 48: 28.23 49: 32.63 50: 35.78 51: 25.97 52: 26.43 53: 20.17 54: 23.27 55: 13.35 56: 20.56 57: 13.28 58: 13.53 59: 14.90 60: 11.25 61: 10.01 62: 13.41 63: 17.08 64: 11.83 65: 14.03 66: 11.49 67: 12.62 68: 11.44 69: 11.48 70: 12.85 71: 13.24 72: 13.78 73: 18.30 74: 5.14 75: 10.86 76: 5.05 77: 11.84 78: 11.07 79: 12.22 80: 12.03 81: 12.04 82: 10.70 83: 10.58 84: 10.70 85: 12.89 86: 12.44 87: 12.92 88: 12.48 89: 9.66 90: 10.25 91: 10.24 92: 11.89 93: 11.45 94: 6.21 95: 6.06 96: 5.07 97: 5.19 98: 4.95 99: 12.07 100: 7.66 101: 6.64 102: 5.10 103: 8.71 104: 3.63 105: 3.35 106: 3.41 107: 9.60 108: 4.04 109: 7.23 110: 4.00 111: 3.91 112: 3.71 113: 8.43 114: 3.98 115: 3.57 116: 8.69 117: 10.22 118: 9.80 119: 10.78 120: 11.01 121: 7.89 122: 7.94 123: 8.26 124: 8.97 125: 8.78 126: 8.89 127: 9.19 128: 6.19 129: 6.65 130: 6.44 131: 7.54 132: 6.93 133: 7.98 134: 4.05 135: 6.14 136: 3.84 137: 8.77 138: 9.96 139: 7.20 140: 3.36 141: 4.61 142: 2.12 143: 2.33 144: 1.63 145: 4.92 146: 5.00 147: 6.86 148: 5.89 149: 3.44 150: 9.43 151: 7.11 152: 5.54 153: 4.14 154: 4.91 155: 6.42 156: 4.57 157: 4.39 158: 4.27 159: 3.91 160: 2.99 161: 11.98 162: 3.89 163: 7.29 164: 8.67 165: 11.97 166: 3.20 167: 11.93 168: 11.84 169: 9.47 170: 9.65 171: 9.50 172: 11.30 173: 2.97 174: 9.07 175: 9.17 176: 2.64 177: 9.15 178: 2.05 179: 2.29 180: 1.97 181: 1.88 182: 12.34 183: 1.77 184: 1.80 185: 11.62 186: 12.46 187: 11.79 188: 11.67 189: 11.67 190: 11.68 191: 11.65 192: 13.25 193: 12.80 194: 13.24 195: 13.30 196: 1.66 197: 1.69 198: 1.83 199: 1.78 200: 1.98 201: 1.50 202: 1.75 203: 1.65 204: 1.73 205: 1.69 206: 1.81 207: 1.92 208: 1.61 209: 1.78 210: 1.73 211: 1.78 212: 1.83 213: 1.84 214: 1.78 215: 1.80 216: 1.84 217: 1.84 218: 1.91 219: 1.87 220: 1.91 221: 1.83 222: 1.86 223: 1.86 224: 1.96 225: 1.49 IR intensities (km·mol⁻¹) 1: 5.51 2: 0.47 3: 1.09 4: 1.00 5: 1.75 6: 1.45 7: 0.04 8: 0.58 9: 0.79 10: 0.22 11: 3.09 12: 0.72 13: 0.54 14: 3.42 15: 1.07 16: 4.21 17: 1.78 18: 1.43 19: 15.96 20: 7.25 21: 9.30 22: 23.70 23: 1.65 24: 4.11 25: 0.86 26: 3.19 27: 2.51 28: 1.69 29: 4.52 30: 4.32 31: 3.98 32: 1.65 33: 5.60 34: 2.60 35: 1.09 36: 1.25 37: 0.25 38: 2.01 39: 3.03 40: 15.36 41: 7.70 42: 3.09 43: 12.81 44: 2.89 45: 2.57 46: 2.51 47: 1.89 48: 5.28 49: 0.68 50: 1.42 51: 0.42 52: 7.85 53: 0.72 54: 0.47 55: 6.28 56: 15.63 57: 3.47 58: 4.21 59: 21.60 60: 22.18 61: 2.80 62: 32.75 63: 38.24 64: 4.14 65: 33.66 66: 3.53 67: 23.93 68: 28.50 69: 2.13 70: 3.47 71: 2.94 72: 6.25 73: 6.41 74: 36.12 75: 30.18 76: 18.10 77: 9.32 78: 13.36 79: 25.18 80: 18.33 81: 4.88 82: 4.87 83: 0.69 84: 5.50 85: 22.02 86: 44.95 87: 36.27 88: 40.51 89: 8.78 90: 60.75 91: 40.82 92: 65.55 93: 70.63 94: 21.24 95: 36.77 96: 29.10 97: 2.59 98: 20.09 99: 13.99 100: 5.64 101: 15.41 102: 4.47 103: 16.88 104: 0.22 105: 8.11 106: 1.14 107:173.78 108: 1.35 109: 47.65 110: 2.22 111: 1.14 112: 0.04 113: 38.53 114: 1.04 115: 0.43 116: 22.74 117: 15.79 118: 4.33 119: 20.20 120: 3.57 121: 39.67 122: 13.53 123: 42.60 124: 47.62 125: 6.76 126: 41.59 127: 66.25 128: 5.14 129: 15.23 130: 10.54 131: 15.34 132: 15.81 133: 4.76 134: 9.87 135: 12.18 136: 13.04 137: 49.19 138: 53.42 139: 5.73 140: 33.49 141: 23.19 142: 70.60 143: 47.93 144: 14.97 145: 4.35 146: 4.60 147: 69.46 148:320.19 149: 66.67 150:996.59 151:317.39 152: 43.40 153: 7.17 154:205.45 155:198.46 156: 63.58 157: 22.00 158: 7.62 159: 33.56 160:464.95 161: 0.32 162: 1.07 163: 10.31 164: 2.50 165: 5.42 166: 2.45 167:195.14 168:190.42 169: 28.51 170: 65.06 171: 11.51 172:924.68 173: 43.71 174: 15.89 175: 60.52 176: 56.44 177: 76.84 178: 10.74 179: 26.77 180: 60.09 181: 28.58 182:119.34 183: 67.55 184: 84.67 185: 61.71 186:633.52 187:119.06 188: 46.55 189: 17.73 190: 7.53 191: 75.11 192: 99.58 193:****** 194:331.11 195:466.69 196:120.46 197: 66.37 198: 1.41 199: 2.56 200: 1.43 201: 2.49 202: 18.00 203: 6.25 204: 1.17 205: 1.99 206: 48.46 207: 0.47 208: 5.59 209: 0.89 210: 2.20 211: 0.33 212: 15.78 213: 9.63 214: 0.46 215: 3.31 216: 6.23 217: 8.13 218: 19.48 219: 3.31 220: 6.47 221: 8.62 222: 1.59 223: 43.47 224: 64.81 225:136.34 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 219 : : # 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 6.27 -2.66516 ( 0.02%) -1.67164 ( 99.98%) -1.67188 2 8.41 -2.49084 ( 0.08%) -1.58448 ( 99.92%) -1.58520 3 9.26 -2.43426 ( 0.12%) -1.55619 ( 99.88%) -1.55722 4 13.31 -2.21903 ( 0.50%) -1.44856 ( 99.50%) -1.45241 5 20.08 -1.97562 ( 2.54%) -1.32680 ( 97.46%) -1.34325 6 21.47 -1.93608 ( 3.29%) -1.30701 ( 96.71%) -1.32768 7 29.28 -1.75245 ( 10.52%) -1.21509 ( 89.48%) -1.27162 8 35.40 -1.64015 ( 20.08%) -1.15883 ( 79.92%) -1.25549 9 39.00 -1.58297 ( 27.01%) -1.13016 ( 72.99%) -1.25247 10 39.76 -1.57150 ( 28.57%) -1.12441 ( 71.43%) -1.25214 11 47.18 -1.47049 ( 44.23%) -1.07372 ( 55.77%) -1.24921 12 56.17 -1.36769 ( 61.44%) -1.02205 ( 38.56%) -1.23440 13 59.48 -1.33404 ( 66.69%) -1.00512 ( 33.31%) -1.22449 14 63.61 -1.29458 ( 72.37%) -0.98524 ( 27.63%) -1.20910 15 72.34 -1.21899 ( 81.42%) -0.94711 ( 18.58%) -1.16848 16 79.79 -1.16158 ( 86.64%) -0.91808 ( 13.36%) -1.12905 17 89.28 -1.09590 ( 91.05%) -0.88478 ( 8.95%) -1.07700 18 108.46 -0.98279 ( 95.68%) -0.82715 ( 4.32%) -0.97606 19 113.42 -0.95691 ( 96.36%) -0.81390 ( 3.64%) -0.95171 20 120.56 -0.92167 ( 97.13%) -0.79581 ( 2.87%) -0.91805 21 121.76 -0.91599 ( 97.24%) -0.79288 ( 2.76%) -0.91258 22 132.95 -0.86549 ( 98.04%) -0.76683 ( 1.96%) -0.86355 23 144.76 -0.81692 ( 98.60%) -0.74162 ( 1.40%) -0.81586 24 149.78 -0.79756 ( 98.77%) -0.73153 ( 1.23%) -0.79675 25 152.47 -0.78748 ( 98.86%) -0.72626 ( 1.14%) -0.78678 26 156.83 -0.77151 ( 98.98%) -0.71790 ( 1.02%) -0.77096 27 164.87 -0.74333 ( 99.16%) -0.70309 ( 0.84%) -0.74299 28 166.06 -0.73928 ( 99.18%) -0.70096 ( 0.82%) -0.73897 29 172.05 -0.71941 ( 99.29%) -0.69046 ( 0.71%) -0.71921 30 174.18 -0.71255 ( 99.33%) -0.68682 ( 0.67%) -0.71237 31 180.23 -0.69352 ( 99.41%) -0.67671 ( 0.59%) -0.69342 32 196.74 -0.64501 ( 99.58%) -0.65074 ( 0.42%) -0.64503 33 210.21 -0.60878 ( 99.68%) -0.63112 ( 0.32%) -0.60885 34 213.51 -0.60031 ( 99.70%) -0.62650 ( 0.30%) -0.60039 35 228.94 -0.56269 ( 99.77%) -0.60584 ( 0.23%) -0.56278 36 246.03 -0.52439 ( 99.83%) -0.58450 ( 0.17%) -0.52449 37 251.16 -0.51353 ( 99.84%) -0.57839 ( 0.16%) -0.51363 38 254.27 -0.50710 ( 99.85%) -0.57475 ( 0.15%) -0.50720 39 265.85 -0.48391 ( 99.88%) -0.56156 ( 0.12%) -0.48400 40 267.77 -0.48018 ( 99.88%) -0.55942 ( 0.12%) -0.48027 41 271.84 -0.47242 ( 99.89%) -0.55496 ( 0.11%) -0.47251 42 278.50 -0.46001 ( 99.90%) -0.54779 ( 0.10%) -0.46010 43 282.62 -0.45252 ( 99.90%) -0.54344 ( 0.10%) -0.45261 44 283.75 -0.45049 ( 99.90%) -0.54225 ( 0.10%) -0.45058 45 290.28 -0.43898 ( 99.91%) -0.53551 ( 0.09%) -0.43906 46 295.43 -0.43013 ( 99.92%) -0.53030 ( 0.08%) -0.43021 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.206E+24 26812.889 151.808 173.222 ROT 0.135E+09 888.752 2.981 40.180 INT 0.277E+32 27701.641 154.788 213.401 TR 0.255E+29 1481.254 4.968 46.201 TOT 29182.8950 159.7566 259.6022 1086.1755 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.465059E-01 0.593959E+00 0.123345E+00 0.470614E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -128.828567839880 Eh :: ::.................................................:: :: total energy -129.299181400239 Eh :: :: zero point energy 0.547453032757 Eh :: :: G(RRHO) w/o ZPVE -0.076839472399 Eh :: :: G(RRHO) contrib. 0.470613560358 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -129.299181400239 Eh | | TOTAL ENTHALPY -128.705222464144 Eh | | TOTAL FREE ENERGY -128.828567839880 Eh | | GRADIENT NORM 0.000481003848 Eh/α | | HOMO-LUMO GAP 1.243053149940 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:20.902 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 21.610 sec * cpu-time: 0 d, 0 h, 4 min, 13.973 sec * ratio c/w: 11.753 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.289 sec * cpu-time: 0 d, 0 h, 0 min, 3.455 sec * ratio c/w: 11.968 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.425 sec * cpu-time: 0 d, 0 h, 1 min, 41.033 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.598 sec * cpu-time: 0 d, 0 h, 2 min, 26.831 sec * ratio c/w: 11.655 speedup