----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:59.479 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 310 : : # atomic orbitals 309 : : # shells 185 : : # electrons 311 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.6139284 -0.167614E+03 0.352E-05 0.30 0.0 T 2 -167.6139284 0.514433E-11 0.447E-05 0.30 200.7 T 3 -167.6139284 -0.719069E-11 0.201E-05 0.30 447.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6678575 -18.1733 ... ... ... ... 150 2.0000 -0.3788892 -10.3101 151 2.0000 -0.3495695 -9.5123 152 2.0000 -0.3387169 -9.2170 153 2.0000 -0.3354345 -9.1276 154 2.0000 -0.3301769 -8.9846 155 2.0000 -0.3195629 -8.6958 156 0.9964 -0.2353505 -6.4042 (HOMO) 157 0.0025 -0.2243211 -6.1041 (LUMO) 158 0.0004 -0.2225820 -6.0568 159 0.0002 -0.2220661 -6.0427 160 0.0002 -0.2219431 -6.0394 161 0.0001 -0.2212002 -6.0192 ... ... ... ... 309 1.5272382 41.5583 ------------------------------------------------------------- HL-Gap 0.0110294 Eh 0.3001 eV Fermi-level -0.2537303 Eh -6.9044 eV SCC (total) 0 d, 0 h, 0 min, 0.137 sec SCC setup ... 0 min, 0.003 sec ( 2.038%) Dispersion ... 0 min, 0.003 sec ( 2.001%) classical contributions ... 0 min, 0.000 sec ( 0.225%) integral evaluation ... 0 min, 0.013 sec ( 9.371%) iterations ... 0 min, 0.044 sec ( 31.957%) molecular gradient ... 0 min, 0.073 sec ( 53.086%) printout ... 0 min, 0.002 sec ( 1.299%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.078305860767 Eh :: :: total w/o Gsasa/hb -165.022431423650 Eh :: :: gradient norm 0.077030857418 Eh/a0 :: :: HOMO-LUMO gap 0.300124708099 eV :: ::.................................................:: :: SCC energy -167.613928415130 Eh :: :: -> isotropic ES 0.096774153141 Eh :: :: -> anisotropic ES 0.034663014338 Eh :: :: -> anisotropic XC 0.110078332235 Eh :: :: -> dispersion -0.170074887870 Eh :: :: -> Gsolv -0.063274568701 Eh :: :: -> Gelec -0.007400131584 Eh :: :: -> Gsasa -0.060398316989 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.529498010127 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000046 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 372 : : ANC micro-cycles 20 : : degrees of freedom 366 : :.................................................: : 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 1.0027426248997873E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010037 0.010059 0.010127 0.010177 0.010235 0.010284 0.010410 0.010440 0.010483 0.010551 0.010655 Highest eigenvalues 1.931365 1.932256 1.932963 1.946601 1.947969 1.947991 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.6139284 -0.167614E+03 0.301E-05 0.30 0.0 T 2 -167.6139284 0.249258E-10 0.845E-05 0.30 106.3 T 3 -167.6139284 -0.302407E-10 0.686E-06 0.30 1309.4 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.072 sec * total energy : -165.0783059 Eh change -0.8810730E-12 Eh gradient norm : 0.0770309 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3581812 α lambda -0.1890156E-01 maximum displ.: 0.0824166 α in ANC's #218, #212, #92, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.7501344 -0.167750E+03 0.195E-01 0.33 0.0 T 2 -167.7495096 0.624731E-03 0.436E-01 0.36 1.0 T 3 -167.7503403 -0.830720E-03 0.759E-02 0.35 1.0 T 4 -167.7503087 0.316013E-04 0.782E-02 0.34 1.0 T 5 -167.7503510 -0.422518E-04 0.119E-02 0.35 1.0 T 6 -167.7503515 -0.523944E-06 0.140E-02 0.35 1.0 T 7 -167.7503525 -0.960257E-06 0.283E-03 0.35 3.2 T 8 -167.7503524 0.516455E-07 0.224E-03 0.35 4.0 T 9 -167.7503525 -0.794947E-07 0.933E-04 0.35 9.6 T 10 -167.7503525 -0.283102E-07 0.321E-04 0.35 28.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.072 sec * total energy : -165.0909322 Eh change -0.1262630E-01 Eh gradient norm : 0.0290881 Eh/α predicted -0.1066413E-01 ( -15.54%) displ. norm : 0.3169064 α lambda -0.4706341E-02 maximum displ.: 0.0782730 α in ANC's #44, #79, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.8136244 -0.167814E+03 0.931E-02 0.31 0.0 T 2 -167.8135498 0.746029E-04 0.173E-01 0.35 1.0 T 3 -167.8137105 -0.160664E-03 0.448E-02 0.35 1.0 T 4 -167.8136712 0.392944E-04 0.372E-02 0.33 1.0 T 5 -167.8137132 -0.420255E-04 0.149E-02 0.34 1.0 T 6 -167.8137156 -0.241022E-05 0.138E-02 0.35 1.0 T 7 -167.8137169 -0.130420E-05 0.276E-03 0.34 3.2 T 8 -167.8137170 -0.746925E-07 0.124E-03 0.34 7.3 T 9 -167.8137170 0.815027E-08 0.113E-03 0.34 7.9 T 10 -167.8137170 -0.316961E-07 0.314E-04 0.34 28.6 T 11 -167.8137170 0.960938E-10 0.196E-04 0.34 45.9 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.072 sec * total energy : -165.0938698 Eh change -0.2937667E-02 Eh gradient norm : 0.0109391 Eh/α predicted -0.2591508E-02 ( -11.78%) displ. norm : 0.2649900 α lambda -0.1258423E-02 maximum displ.: 0.0704320 α in ANC's #44, #31, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.8239973 -0.167824E+03 0.727E-02 0.32 0.0 T 2 -167.8238990 0.983143E-04 0.170E-01 0.35 1.0 T 3 -167.8240398 -0.140792E-03 0.258E-02 0.34 1.0 T 4 -167.8240331 0.661297E-05 0.290E-02 0.33 1.0 T 5 -167.8240424 -0.926664E-05 0.582E-03 0.33 1.5 T 6 -167.8240429 -0.488725E-06 0.689E-03 0.34 1.3 T 7 -167.8240433 -0.358312E-06 0.163E-03 0.34 5.5 T 8 -167.8240433 -0.223463E-07 0.759E-04 0.34 11.8 T 9 -167.8240433 0.131736E-07 0.680E-04 0.34 13.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.073 sec * total energy : -165.0948285 Eh change -0.9586399E-03 Eh gradient norm : 0.0093909 Eh/α predicted -0.6734023E-03 ( -29.75%) displ. norm : 0.4000353 α lambda -0.1269831E-02 maximum displ.: 0.1090298 α in ANC's #21, #22, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.8236204 -0.167824E+03 0.956E-02 0.30 0.0 T 2 -167.8234467 0.173650E-03 0.228E-01 0.34 1.0 T 3 -167.8236921 -0.245317E-03 0.332E-02 0.33 1.0 T 4 -167.8236878 0.421243E-05 0.399E-02 0.32 1.0 T 5 -167.8236960 -0.815172E-05 0.943E-03 0.32 1.0 T 6 -167.8236990 -0.296203E-05 0.303E-03 0.33 3.0 T 7 -167.8236991 -0.157130E-06 0.254E-03 0.33 3.5 T 8 -167.8236991 -0.177557E-07 0.177E-03 0.33 5.1 T 9 -167.8236991 -0.510494E-08 0.638E-04 0.33 14.1 T 10 -167.8236991 -0.178178E-07 0.331E-04 0.33 27.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.073 sec * total energy : -165.0957493 Eh change -0.9208621E-03 Eh gradient norm : 0.0120629 Eh/α predicted -0.7365210E-03 ( -20.02%) displ. norm : 0.3930460 α lambda -0.8783848E-03 maximum displ.: 0.1249068 α in ANC's #6, #21, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.8180589 -0.167818E+03 0.105E-01 0.33 0.0 T 2 -167.8178148 0.244100E-03 0.257E-01 0.34 1.0 T 3 -167.8181138 -0.299037E-03 0.312E-02 0.34 1.0 T 4 -167.8181137 0.105579E-06 0.312E-02 0.33 1.0 T 5 -167.8181168 -0.306914E-05 0.634E-03 0.33 1.4 T 6 -167.8181178 -0.108094E-05 0.254E-03 0.33 3.5 T 7 -167.8181179 -0.136107E-07 0.186E-03 0.33 4.8 T 8 -167.8181179 -0.186213E-07 0.884E-04 0.33 10.2 T 9 -167.8181179 -0.362661E-08 0.956E-04 0.33 9.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.073 sec * total energy : -165.0964107 Eh change -0.6613991E-03 Eh gradient norm : 0.0138097 Eh/α predicted -0.5070531E-03 ( -23.34%) displ. norm : 0.4081196 α lambda -0.8511752E-03 maximum displ.: 0.1513775 α in ANC's #6, #21, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.8126764 -0.167813E+03 0.124E-01 0.36 0.0 T 2 -167.8123156 0.360808E-03 0.310E-01 0.34 1.0 T 3 -167.8127478 -0.432153E-03 0.287E-02 0.35 1.0 T 4 -167.8127469 0.829571E-06 0.266E-02 0.35 1.0 T 5 -167.8127501 -0.317623E-05 0.595E-03 0.35 1.5 T 6 -167.8127507 -0.568690E-06 0.220E-03 0.35 4.1 T 7 -167.8127507 -0.318356E-07 0.126E-03 0.35 7.1 T 8 -167.8127507 -0.877566E-08 0.543E-04 0.35 16.5 T 9 -167.8127507 -0.129648E-08 0.366E-04 0.35 24.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.073 sec * total energy : -165.0970599 Eh change -0.6491793E-03 Eh gradient norm : 0.0100754 Eh/α predicted -0.4964787E-03 ( -23.52%) displ. norm : 0.4409304 α lambda -0.7677583E-03 maximum displ.: 0.1787833 α in ANC's #6, #21, #26, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.8124374 -0.167812E+03 0.155E-01 0.38 0.0 T 2 -167.8118947 0.542757E-03 0.380E-01 0.36 1.0 T 3 -167.8125501 -0.655396E-03 0.281E-02 0.37 1.0 T 4 -167.8125469 0.316294E-05 0.292E-02 0.37 1.0 T 5 -167.8125521 -0.515145E-05 0.106E-02 0.37 1.0 T 6 -167.8125531 -0.104478E-05 0.292E-03 0.37 3.1 T 7 -167.8125531 -0.282458E-07 0.177E-03 0.37 5.1 T 8 -167.8125532 -0.270369E-07 0.763E-04 0.37 11.8 T 9 -167.8125532 -0.217184E-08 0.505E-04 0.37 17.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.073 sec * total energy : -165.0976636 Eh change -0.6036778E-03 Eh gradient norm : 0.0086125 Eh/α predicted -0.4585603E-03 ( -24.04%) displ. norm : 0.4850232 α lambda -0.7856563E-03 maximum displ.: 0.2079334 α in ANC's #6, #26, #21, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.8157457 -0.167816E+03 0.178E-01 0.40 0.0 T 2 -167.8151464 0.599351E-03 0.411E-01 0.37 1.0 T 3 -167.8158875 -0.741077E-03 0.310E-02 0.39 1.0 T 4 -167.8158867 0.771338E-06 0.266E-02 0.39 1.0 T 5 -167.8158894 -0.271441E-05 0.113E-02 0.39 1.0 T 6 -167.8158909 -0.151145E-05 0.272E-03 0.39 3.3 T 7 -167.8158909 -0.344191E-07 0.172E-03 0.39 5.2 T 8 -167.8158910 -0.154035E-07 0.639E-04 0.39 14.0 T 9 -167.8158910 -0.160892E-08 0.570E-04 0.39 15.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.073 sec * total energy : -165.0982511 Eh change -0.5875405E-03 Eh gradient norm : 0.0064903 Eh/α predicted -0.4852420E-03 ( -17.41%) displ. norm : 0.6110766 α lambda -0.7628741E-03 maximum displ.: 0.2539208 α in ANC's #6, #26, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.8186593 -0.167819E+03 0.168E-01 0.41 0.0 T 2 -167.8183048 0.354461E-03 0.328E-01 0.40 1.0 T 3 -167.8187793 -0.474459E-03 0.424E-02 0.41 1.0 T 4 -167.8187695 0.980841E-05 0.481E-02 0.41 1.0 T 5 -167.8187838 -0.143119E-04 0.117E-02 0.41 1.0 T 6 -167.8187858 -0.204263E-05 0.354E-03 0.41 2.5 T 7 -167.8187859 -0.977676E-07 0.236E-03 0.41 3.8 T 8 -167.8187860 -0.522725E-07 0.920E-04 0.41 9.8 T 9 -167.8187860 -0.873678E-08 0.601E-04 0.41 14.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.073 sec * total energy : -165.0985870 Eh change -0.3358805E-03 Eh gradient norm : 0.0169465 Eh/α predicted -0.5238886E-03 ( 55.97%) displ. norm : 0.3268641 α lambda -0.9400713E-03 maximum displ.: 0.1314818 α in ANC's #27, #6, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.8258284 -0.167826E+03 0.105E-01 0.41 0.0 T 2 -167.8256955 0.132907E-03 0.205E-01 0.39 1.0 T 3 -167.8258828 -0.187305E-03 0.276E-02 0.40 1.0 T 4 -167.8258763 0.649793E-05 0.297E-02 0.40 1.0 T 5 -167.8258848 -0.840981E-05 0.651E-03 0.40 1.4 T 6 -167.8258853 -0.589190E-06 0.249E-03 0.40 3.6 T 7 -167.8258854 -0.343329E-07 0.124E-03 0.40 7.2 T 8 -167.8258854 -0.624348E-08 0.587E-04 0.40 15.3 T 9 -167.8258854 -0.346344E-08 0.519E-04 0.40 17.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.074 sec * total energy : -165.0991797 Eh change -0.5927140E-03 Eh gradient norm : 0.0079166 Eh/α predicted -0.5202703E-03 ( -12.22%) displ. norm : 0.4047143 α lambda -0.4931501E-03 maximum displ.: 0.1855017 α in ANC's #6, #9, #27, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.8261323 -0.167826E+03 0.844E-02 0.40 0.0 T 2 -167.8260747 0.576242E-04 0.138E-01 0.40 1.0 T 3 -167.8261664 -0.917426E-04 0.293E-02 0.40 1.0 T 4 -167.8261599 0.651009E-05 0.300E-02 0.40 1.0 T 5 -167.8261685 -0.858144E-05 0.564E-03 0.40 1.6 T 6 -167.8261689 -0.475054E-06 0.210E-03 0.40 4.3 T 7 -167.8261690 -0.211790E-07 0.149E-03 0.40 6.0 T 8 -167.8261690 -0.243865E-07 0.497E-04 0.40 18.1 T 9 -167.8261690 -0.159145E-08 0.454E-04 0.40 19.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.072 sec * total energy : -165.0995892 Eh change -0.4095057E-03 Eh gradient norm : 0.0053290 Eh/α predicted -0.2869716E-03 ( -29.92%) displ. norm : 0.5355293 α lambda -0.6359193E-03 maximum displ.: 0.2390527 α in ANC's #6, #9, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.8230104 -0.167823E+03 0.909E-02 0.39 0.0 T 2 -167.8229833 0.271487E-04 0.114E-01 0.40 1.0 T 3 -167.8230562 -0.729099E-04 0.389E-02 0.40 1.0 T 4 -167.8230507 0.546234E-05 0.368E-02 0.39 1.0 T 5 -167.8230594 -0.862605E-05 0.806E-03 0.40 1.1 T 6 -167.8230605 -0.113791E-05 0.267E-03 0.40 3.4 T 7 -167.8230605 -0.367205E-07 0.205E-03 0.40 4.4 T 8 -167.8230606 -0.356466E-07 0.576E-04 0.40 15.6 T 9 -167.8230606 -0.610768E-08 0.508E-04 0.40 17.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.073 sec * total energy : -165.1000761 Eh change -0.4869081E-03 Eh gradient norm : 0.0046620 Eh/α predicted -0.4091485E-03 ( -15.97%) displ. norm : 0.5501743 α lambda -0.4944452E-03 maximum displ.: 0.2419637 α in ANC's #6, #9, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.8201966 -0.167820E+03 0.746E-02 0.40 0.0 T 2 -167.8201919 0.461996E-05 0.764E-02 0.41 1.0 T 3 -167.8202185 -0.265415E-04 0.384E-02 0.40 1.0 T 4 -167.8202197 -0.126462E-05 0.232E-02 0.41 1.0 T 5 -167.8202228 -0.302651E-05 0.899E-03 0.41 1.0 T 6 -167.8202235 -0.687863E-06 0.196E-03 0.41 4.6 T 7 -167.8202235 -0.513106E-08 0.171E-03 0.41 5.3 T 8 -167.8202235 -0.188631E-07 0.471E-04 0.41 19.1 T 9 -167.8202235 -0.518844E-08 0.334E-04 0.41 26.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.072 sec * total energy : -165.1004926 Eh change -0.4164838E-03 Eh gradient norm : 0.0059978 Eh/α predicted -0.3220570E-03 ( -22.67%) displ. norm : 0.5833709 α lambda -0.5635122E-03 maximum displ.: 0.2409608 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.8197668 -0.167820E+03 0.653E-02 0.41 0.0 T 2 -167.8197599 0.688957E-05 0.660E-02 0.41 1.0 T 3 -167.8197794 -0.194846E-04 0.351E-02 0.41 1.0 T 4 -167.8197813 -0.188857E-05 0.170E-02 0.41 1.0 T 5 -167.8197837 -0.240701E-05 0.633E-03 0.41 1.4 T 6 -167.8197841 -0.348551E-06 0.132E-03 0.41 6.8 T 7 -167.8197841 -0.565137E-09 0.129E-03 0.41 6.9 T 8 -167.8197841 -0.115990E-07 0.514E-04 0.41 17.5 T 9 -167.8197841 -0.337212E-08 0.209E-04 0.41 43.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.073 sec * total energy : -165.1009504 Eh change -0.4577408E-03 Eh gradient norm : 0.0070932 Eh/α predicted -0.3776482E-03 ( -17.50%) displ. norm : 0.6509617 α lambda -0.6044711E-03 maximum displ.: 0.2863080 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.8194161 -0.167819E+03 0.731E-02 0.46 0.0 T 2 -167.8194066 0.947972E-05 0.855E-02 0.45 1.0 T 3 -167.8194467 -0.400961E-04 0.344E-02 0.45 1.0 T 4 -167.8194423 0.441881E-05 0.330E-02 0.46 1.0 T 5 -167.8194493 -0.695729E-05 0.685E-03 0.45 1.3 T 6 -167.8194498 -0.580968E-06 0.182E-03 0.45 4.9 T 7 -167.8194498 -0.944419E-08 0.144E-03 0.45 6.2 T 8 -167.8194499 -0.131132E-07 0.673E-04 0.45 13.3 T 9 -167.8194499 -0.483081E-08 0.458E-04 0.45 19.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.071 sec * total energy : -165.1013818 Eh change -0.4314777E-03 Eh gradient norm : 0.0076695 Eh/α predicted -0.4303086E-03 ( -0.27%) displ. norm : 0.5530704 α lambda -0.6658027E-03 maximum displ.: 0.2253158 α in ANC's #8, #5, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.8260163 -0.167826E+03 0.622E-02 0.45 0.0 T 2 -167.8260034 0.128809E-04 0.727E-02 0.44 1.0 T 3 -167.8260320 -0.286292E-04 0.290E-02 0.45 1.0 T 4 -167.8260271 0.494443E-05 0.209E-02 0.45 1.0 T 5 -167.8260332 -0.607141E-05 0.591E-03 0.44 1.5 T 6 -167.8260347 -0.154052E-05 0.167E-03 0.44 5.4 T 7 -167.8260347 0.163852E-07 0.132E-03 0.45 6.8 T 8 -167.8260347 -0.233829E-07 0.658E-04 0.44 13.6 T 9 -167.8260347 -0.178629E-07 0.303E-04 0.44 29.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.073 sec * total energy : -165.1017636 Eh change -0.3817984E-03 Eh gradient norm : 0.0068527 Eh/α predicted -0.4347320E-03 ( 13.86%) displ. norm : 0.4971343 α lambda -0.3354947E-03 maximum displ.: 0.2173762 α in ANC's #6, #8, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.8255738 -0.167826E+03 0.512E-02 0.46 0.0 T 2 -167.8255665 0.738642E-05 0.614E-02 0.47 1.0 T 3 -167.8255837 -0.172157E-04 0.238E-02 0.46 1.0 T 4 -167.8255825 0.120410E-05 0.207E-02 0.47 1.0 T 5 -167.8255847 -0.222802E-05 0.451E-03 0.47 2.0 T 6 -167.8255850 -0.250665E-06 0.110E-03 0.47 8.2 T 7 -167.8255850 -0.426698E-08 0.814E-04 0.47 11.0 T 8 -167.8255850 -0.413502E-08 0.342E-04 0.47 26.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.071 sec * total energy : -165.1020434 Eh change -0.2797909E-03 Eh gradient norm : 0.0039469 Eh/α predicted -0.2092061E-03 ( -25.23%) displ. norm : 0.5157861 α lambda -0.3915381E-03 maximum displ.: 0.2236627 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.8267074 -0.167827E+03 0.529E-02 0.48 0.0 T 2 -167.8266962 0.111317E-04 0.601E-02 0.48 1.0 T 3 -167.8267183 -0.220664E-04 0.276E-02 0.48 1.0 T 4 -167.8267181 0.139306E-06 0.193E-02 0.48 1.0 T 5 -167.8267200 -0.181517E-05 0.677E-03 0.48 1.3 T 6 -167.8267205 -0.571862E-06 0.823E-04 0.48 10.9 T 7 -167.8267205 -0.548738E-09 0.101E-03 0.48 8.9 T 8 -167.8267205 -0.469061E-08 0.270E-04 0.48 33.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.072 sec * total energy : -165.1023447 Eh change -0.3012361E-03 Eh gradient norm : 0.0038935 Eh/α predicted -0.2478547E-03 ( -17.72%) displ. norm : 0.5572370 α lambda -0.3000813E-03 maximum displ.: 0.2468212 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.8257447 -0.167826E+03 0.511E-02 0.48 0.0 T 2 -167.8257331 0.116550E-04 0.525E-02 0.49 1.0 T 3 -167.8257495 -0.164733E-04 0.311E-02 0.48 1.0 T 4 -167.8257503 -0.793431E-06 0.172E-02 0.48 1.0 T 5 -167.8257533 -0.295508E-05 0.425E-03 0.48 2.1 T 6 -167.8257535 -0.255496E-06 0.908E-04 0.48 9.9 T 7 -167.8257535 -0.233661E-08 0.809E-04 0.48 11.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.074 sec * total energy : -165.1025825 Eh change -0.2378459E-03 Eh gradient norm : 0.0046176 Eh/α predicted -0.1966355E-03 ( -17.33%) displ. norm : 0.5458440 α lambda -0.2739947E-03 maximum displ.: 0.2413998 α in ANC's #8, #5, #6, ... * RMSD in coord.: 0.6326549 α energy gain -0.2427664E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0026473313932225E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010043 0.010055 0.010095 0.010167 0.010198 0.010253 0.010291 0.010442 0.010469 0.010519 0.010625 Highest eigenvalues 2.016600 2.019649 2.019752 2.027967 2.031087 2.032187 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.8253207 -0.167825E+03 0.509E-02 0.48 0.0 T 2 -167.8253058 0.148936E-04 0.564E-02 0.49 1.0 T 3 -167.8253307 -0.248897E-04 0.312E-02 0.48 1.0 T 4 -167.8253277 0.293322E-05 0.167E-02 0.48 1.0 T 5 -167.8253334 -0.565024E-05 0.642E-03 0.48 1.4 T 6 -167.8253340 -0.626031E-06 0.770E-04 0.48 11.7 T 7 -167.8253340 0.141396E-07 0.109E-03 0.48 8.3 T 8 -167.8253340 -0.247523E-07 0.265E-04 0.48 33.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.072 sec * total energy : -165.1028028 Eh change -0.2202538E-03 Eh gradient norm : 0.0050698 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0983919 α lambda -0.1575955E-03 maximum displ.: 0.0322081 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.8269335 -0.167827E+03 0.201E-02 0.49 0.0 T 2 -167.8269314 0.203467E-05 0.289E-02 0.49 1.0 T 3 -167.8269359 -0.451237E-05 0.901E-03 0.49 1.0 T 4 -167.8269355 0.445089E-06 0.713E-03 0.49 1.3 T 5 -167.8269361 -0.562363E-06 0.269E-03 0.49 3.3 T 6 -167.8269361 -0.842300E-07 0.544E-04 0.49 16.5 T 7 -167.8269361 -0.467992E-09 0.458E-04 0.49 19.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.072 sec * total energy : -165.1028792 Eh change -0.7642930E-04 Eh gradient norm : 0.0030943 Eh/α predicted -0.8012624E-04 ( 4.84%) displ. norm : 0.1241071 α lambda -0.1479305E-03 maximum displ.: 0.0410863 α in ANC's #9, #27, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.8289143 -0.167829E+03 0.253E-02 0.48 0.0 T 2 -167.8289122 0.211691E-05 0.321E-02 0.48 1.0 T 3 -167.8289180 -0.582213E-05 0.101E-02 0.48 1.0 T 4 -167.8289178 0.179457E-06 0.931E-03 0.48 1.0 T 5 -167.8289182 -0.351160E-06 0.315E-03 0.48 2.9 T 6 -167.8289183 -0.898635E-07 0.813E-04 0.48 11.0 T 7 -167.8289183 -0.307534E-08 0.398E-04 0.48 22.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.072 sec * total energy : -165.1029835 Eh change -0.1043103E-03 Eh gradient norm : 0.0029751 Eh/α predicted -0.7511471E-04 ( -27.99%) displ. norm : 0.1998056 α lambda -0.1317872E-03 maximum displ.: 0.0731456 α in ANC's #9, #13, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.8287503 -0.167829E+03 0.282E-02 0.47 0.0 T 2 -167.8287478 0.249028E-05 0.296E-02 0.47 1.0 T 3 -167.8287544 -0.659843E-05 0.134E-02 0.47 1.0 T 4 -167.8287547 -0.310943E-06 0.997E-03 0.47 1.0 T 5 -167.8287549 -0.245757E-06 0.388E-03 0.47 2.3 T 6 -167.8287551 -0.129362E-06 0.872E-04 0.47 10.3 T 7 -167.8287551 -0.800637E-08 0.510E-04 0.47 17.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.074 sec * total energy : -165.1030861 Eh change -0.1026449E-03 Eh gradient norm : 0.0039585 Eh/α predicted -0.6852777E-04 ( -33.24%) displ. norm : 0.3321699 α lambda -0.1713600E-03 maximum displ.: 0.1269050 α in ANC's #9, #13, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.8273392 -0.167827E+03 0.411E-02 0.46 0.0 T 2 -167.8273316 0.759684E-05 0.427E-02 0.46 1.0 T 3 -167.8273473 -0.157348E-04 0.217E-02 0.46 1.0 T 4 -167.8273483 -0.100189E-05 0.156E-02 0.46 1.0 T 5 -167.8273490 -0.678529E-06 0.559E-03 0.46 1.6 T 6 -167.8273494 -0.380338E-06 0.117E-03 0.46 7.6 T 7 -167.8273494 -0.126616E-07 0.581E-04 0.46 15.5 T 8 -167.8273494 -0.197284E-08 0.276E-04 0.46 32.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.073 sec * total energy : -165.1032180 Eh change -0.1318486E-03 Eh gradient norm : 0.0044087 Eh/α predicted -0.9513392E-04 ( -27.85%) displ. norm : 0.3675607 α lambda -0.1645942E-03 maximum displ.: 0.1451171 α in ANC's #9, #2, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.8262018 -0.167826E+03 0.423E-02 0.45 0.0 T 2 -167.8261917 0.100639E-04 0.457E-02 0.45 1.0 T 3 -167.8262095 -0.177760E-04 0.232E-02 0.45 1.0 T 4 -167.8262099 -0.472545E-06 0.159E-02 0.45 1.0 T 5 -167.8262111 -0.113785E-05 0.511E-03 0.45 1.8 T 6 -167.8262116 -0.476259E-06 0.114E-03 0.45 7.9 T 7 -167.8262116 -0.128608E-07 0.497E-04 0.45 18.1 T 8 -167.8262116 -0.216406E-08 0.274E-04 0.45 32.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.071 sec * total energy : -165.1033457 Eh change -0.1276628E-03 Eh gradient norm : 0.0040225 Eh/α predicted -0.9341570E-04 ( -26.83%) displ. norm : 0.3646965 α lambda -0.1609415E-03 maximum displ.: 0.1473370 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.8264144 -0.167826E+03 0.398E-02 0.44 0.0 T 2 -167.8264068 0.752625E-05 0.433E-02 0.45 1.0 T 3 -167.8264190 -0.121870E-04 0.219E-02 0.44 1.0 T 4 -167.8264189 0.863328E-07 0.137E-02 0.44 1.0 T 5 -167.8264203 -0.140656E-05 0.380E-03 0.44 2.4 T 6 -167.8264206 -0.292193E-06 0.800E-04 0.44 11.2 T 7 -167.8264206 -0.663962E-08 0.441E-04 0.44 20.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.071 sec * total energy : -165.1034698 Eh change -0.1241516E-03 Eh gradient norm : 0.0030411 Eh/α predicted -0.9117413E-04 ( -26.56%) displ. norm : 0.3623823 α lambda -0.1344701E-03 maximum displ.: 0.1479474 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.8275302 -0.167828E+03 0.362E-02 0.44 0.0 T 2 -167.8275268 0.333254E-05 0.372E-02 0.44 1.0 T 3 -167.8275316 -0.478306E-05 0.207E-02 0.44 1.0 T 4 -167.8275322 -0.611030E-06 0.881E-03 0.44 1.0 T 5 -167.8275328 -0.611137E-06 0.237E-03 0.44 3.8 T 6 -167.8275329 -0.750778E-07 0.592E-04 0.44 15.2 T 7 -167.8275329 0.219961E-08 0.413E-04 0.44 21.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.071 sec * total energy : -165.1035730 Eh change -0.1031492E-03 Eh gradient norm : 0.0028659 Eh/α predicted -0.7606773E-04 ( -26.25%) displ. norm : 0.3648437 α lambda -0.1103512E-03 maximum displ.: 0.1497587 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.8283494 -0.167828E+03 0.322E-02 0.44 0.0 T 2 -167.8283475 0.184227E-05 0.314E-02 0.44 1.0 T 3 -167.8283501 -0.263189E-05 0.192E-02 0.44 1.0 T 4 -167.8283507 -0.599561E-06 0.532E-03 0.44 1.7 T 5 -167.8283512 -0.478222E-06 0.177E-03 0.44 5.1 T 6 -167.8283513 -0.374646E-07 0.513E-04 0.44 17.5 T 7 -167.8283513 0.410299E-08 0.470E-04 0.44 19.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.072 sec * total energy : -165.1036629 Eh change -0.8998949E-04 Eh gradient norm : 0.0031693 Eh/α predicted -0.6253972E-04 ( -30.50%) displ. norm : 0.4124159 α lambda -0.1256973E-03 maximum displ.: 0.1684713 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.8289766 -0.167829E+03 0.324E-02 0.45 0.0 T 2 -167.8289748 0.186886E-05 0.317E-02 0.45 1.0 T 3 -167.8289787 -0.393531E-05 0.191E-02 0.45 1.0 T 4 -167.8289787 0.298519E-07 0.774E-03 0.45 1.2 T 5 -167.8289798 -0.111007E-05 0.246E-03 0.45 3.6 T 6 -167.8289799 -0.954498E-07 0.894E-04 0.45 10.1 T 7 -167.8289799 0.269921E-08 0.529E-04 0.45 17.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.073 sec * total energy : -165.1037670 Eh change -0.1040153E-03 Eh gradient norm : 0.0032819 Eh/α predicted -0.7353924E-04 ( -29.30%) displ. norm : 0.4620451 α lambda -0.1395197E-03 maximum displ.: 0.1875979 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.8288197 -0.167829E+03 0.344E-02 0.46 0.0 T 2 -167.8288172 0.259686E-05 0.376E-02 0.45 1.0 T 3 -167.8288237 -0.657176E-05 0.187E-02 0.45 1.0 T 4 -167.8288230 0.754954E-06 0.108E-02 0.45 1.0 T 5 -167.8288246 -0.159782E-05 0.304E-03 0.45 3.0 T 6 -167.8288247 -0.126821E-06 0.944E-04 0.45 9.5 T 7 -167.8288247 0.343942E-08 0.542E-04 0.45 16.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.073 sec * total energy : -165.1038805 Eh change -0.1135841E-03 Eh gradient norm : 0.0029681 Eh/α predicted -0.8465340E-04 ( -25.47%) displ. norm : 0.4541028 α lambda -0.1364233E-03 maximum displ.: 0.1875938 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.8288169 -0.167829E+03 0.342E-02 0.46 0.0 T 2 -167.8288133 0.366264E-05 0.421E-02 0.46 1.0 T 3 -167.8288212 -0.796154E-05 0.168E-02 0.46 1.0 T 4 -167.8288205 0.703095E-06 0.123E-02 0.46 1.0 T 5 -167.8288218 -0.132744E-05 0.303E-03 0.46 3.0 T 6 -167.8288220 -0.128463E-06 0.811E-04 0.46 11.1 T 7 -167.8288220 -0.999023E-10 0.540E-04 0.46 16.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.071 sec * total energy : -165.1039873 Eh change -0.1067165E-03 Eh gradient norm : 0.0028954 Eh/α predicted -0.8228564E-04 ( -22.89%) displ. norm : 0.4316214 α lambda -0.1101498E-03 maximum displ.: 0.1823780 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.8277923 -0.167828E+03 0.325E-02 0.46 0.0 T 2 -167.8277883 0.392856E-05 0.404E-02 0.47 1.0 T 3 -167.8277953 -0.695408E-05 0.164E-02 0.46 1.0 T 4 -167.8277954 -0.151683E-06 0.100E-02 0.47 1.0 T 5 -167.8277959 -0.515292E-06 0.324E-03 0.47 2.8 T 6 -167.8277960 -0.953858E-07 0.544E-04 0.47 16.5 T 7 -167.8277960 0.218591E-08 0.567E-04 0.47 15.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.1040709 Eh change -0.8368628E-04 Eh gradient norm : 0.0023939 Eh/α predicted -0.6533628E-04 ( -21.93%) displ. norm : 0.3559761 α lambda -0.9074423E-04 maximum displ.: 0.1524232 α in ANC's #2, #10, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.8290163 -0.167829E+03 0.282E-02 0.47 0.0 T 2 -167.8290116 0.472074E-05 0.345E-02 0.47 1.0 T 3 -167.8290193 -0.775725E-05 0.148E-02 0.47 1.0 T 4 -167.8290192 0.161962E-06 0.969E-03 0.47 1.0 T 5 -167.8290199 -0.730272E-06 0.320E-03 0.47 2.8 T 6 -167.8290200 -0.133679E-06 0.732E-04 0.47 12.3 T 7 -167.8290200 -0.213987E-08 0.452E-04 0.47 19.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.072 sec * total energy : -165.1041325 Eh change -0.6154614E-04 Eh gradient norm : 0.0028125 Eh/α predicted -0.5112535E-04 ( -16.93%) displ. norm : 0.3203952 α lambda -0.6735552E-04 maximum displ.: 0.1446342 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.8282686 -0.167828E+03 0.249E-02 0.47 0.0 T 2 -167.8282629 0.573717E-05 0.312E-02 0.47 1.0 T 3 -167.8282729 -0.994018E-05 0.132E-02 0.47 1.0 T 4 -167.8282721 0.708236E-06 0.800E-03 0.47 1.1 T 5 -167.8282730 -0.812890E-06 0.331E-03 0.47 2.7 T 6 -167.8282734 -0.420918E-06 0.627E-04 0.47 14.3 T 7 -167.8282734 0.104515E-08 0.446E-04 0.47 20.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.070 sec * total energy : -165.1041807 Eh change -0.4824729E-04 Eh gradient norm : 0.0022661 Eh/α predicted -0.3713617E-04 ( -23.03%) displ. norm : 0.2402171 α lambda -0.5729962E-04 maximum displ.: 0.1123473 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.8294387 -0.167829E+03 0.203E-02 0.47 0.0 T 2 -167.8294336 0.518669E-05 0.273E-02 0.47 1.0 T 3 -167.8294432 -0.961287E-05 0.989E-03 0.47 1.0 T 4 -167.8294428 0.373627E-06 0.718E-03 0.47 1.3 T 5 -167.8294432 -0.403853E-06 0.384E-03 0.47 2.3 T 6 -167.8294434 -0.221940E-06 0.553E-04 0.47 16.2 T 7 -167.8294434 -0.399237E-08 0.345E-04 0.47 26.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -165.1042253 Eh change -0.4459980E-04 Eh gradient norm : 0.0020684 Eh/α predicted -0.3030727E-04 ( -32.05%) displ. norm : 0.2634071 α lambda -0.5928147E-04 maximum displ.: 0.1269859 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.8301067 -0.167830E+03 0.245E-02 0.47 0.0 T 2 -167.8301004 0.626219E-05 0.340E-02 0.47 1.0 T 3 -167.8301119 -0.114784E-04 0.109E-02 0.47 1.0 T 4 -167.8301114 0.428121E-06 0.851E-03 0.47 1.1 T 5 -167.8301119 -0.467985E-06 0.427E-03 0.47 2.1 T 6 -167.8301121 -0.223283E-06 0.698E-04 0.47 12.9 T 7 -167.8301121 -0.881062E-08 0.430E-04 0.47 20.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.071 sec * total energy : -165.1042688 Eh change -0.4347965E-04 Eh gradient norm : 0.0019850 Eh/α predicted -0.3169871E-04 ( -27.10%) displ. norm : 0.3067945 α lambda -0.3769328E-04 maximum displ.: 0.1525733 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.8305158 -0.167831E+03 0.278E-02 0.47 0.0 T 2 -167.8305106 0.527181E-05 0.354E-02 0.47 1.0 T 3 -167.8305200 -0.944582E-05 0.134E-02 0.47 1.0 T 4 -167.8305193 0.702972E-06 0.101E-02 0.47 1.0 T 5 -167.8305202 -0.889338E-06 0.417E-03 0.47 2.2 T 6 -167.8305204 -0.186869E-06 0.799E-04 0.47 11.2 T 7 -167.8305204 -0.538981E-08 0.579E-04 0.47 15.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.1043037 Eh change -0.3486577E-04 Eh gradient norm : 0.0020004 Eh/α predicted -0.1963618E-04 ( -43.68%) displ. norm : 0.0914377 α lambda -0.1853080E-04 maximum displ.: 0.0485274 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.8303575 -0.167830E+03 0.794E-03 0.47 0.0 T 2 -167.8303575 -0.954458E-09 0.687E-03 0.47 1.3 T 3 -167.8303575 -0.558601E-07 0.562E-03 0.47 1.6 T 4 -167.8303576 -0.895393E-07 0.176E-03 0.47 5.1 T 5 -167.8303577 -0.383228E-07 0.681E-04 0.47 13.2 T 6 -167.8303577 -0.397682E-08 0.170E-04 0.47 52.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -165.1043200 Eh change -0.1631040E-04 Eh gradient norm : 0.0014352 Eh/α predicted -0.9343159E-05 ( -42.72%) displ. norm : 0.2817253 α lambda -0.4374221E-04 maximum displ.: 0.1429717 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.8303484 -0.167830E+03 0.269E-02 0.47 0.0 T 2 -167.8303486 -0.239225E-06 0.218E-02 0.47 1.0 T 3 -167.8303489 -0.289470E-06 0.187E-02 0.47 1.0 T 4 -167.8303497 -0.798453E-06 0.529E-03 0.47 1.7 T 5 -167.8303503 -0.575820E-06 0.189E-03 0.47 4.7 T 6 -167.8303504 -0.789292E-07 0.634E-04 0.47 14.2 T 7 -167.8303504 0.127920E-08 0.718E-04 0.47 12.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -165.1043571 Eh change -0.3712554E-04 Eh gradient norm : 0.0020799 Eh/α predicted -0.2264714E-04 ( -39.00%) displ. norm : 0.0962535 α lambda -0.1459351E-04 maximum displ.: 0.0515694 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.8300049 -0.167830E+03 0.843E-03 0.47 0.0 T 2 -167.8300046 0.235891E-06 0.746E-03 0.47 1.2 T 3 -167.8300048 -0.181095E-06 0.623E-03 0.47 1.4 T 4 -167.8300049 -0.830384E-07 0.251E-03 0.47 3.6 T 5 -167.8300050 -0.140174E-06 0.541E-04 0.47 16.6 T 6 -167.8300050 -0.414909E-08 0.135E-04 0.47 66.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.069 sec * total energy : -165.1043701 Eh change -0.1302016E-04 Eh gradient norm : 0.0017980 Eh/α predicted -0.7366688E-05 ( -43.42%) displ. norm : 0.3423786 α lambda -0.4128665E-04 maximum displ.: 0.1773417 α in ANC's #2, #3, #12, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.8300015 -0.167830E+03 0.303E-02 0.47 0.0 T 2 -167.8299995 0.198620E-05 0.249E-02 0.47 1.0 T 3 -167.8299996 -0.506740E-07 0.242E-02 0.47 1.0 T 4 -167.8300020 -0.241010E-05 0.731E-03 0.47 1.2 T 5 -167.8300033 -0.127446E-05 0.144E-03 0.47 6.2 T 6 -167.8300033 -0.452043E-07 0.475E-04 0.47 18.9 T 7 -167.8300033 0.597009E-08 0.545E-04 0.47 16.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.068 sec * total energy : -165.1044107 Eh change -0.4056330E-04 Eh gradient norm : 0.0016073 Eh/α predicted -0.2172070E-04 ( -46.45%) displ. norm : 0.2313772 α lambda -0.1774778E-04 maximum displ.: 0.1230618 α in ANC's #2, #3, #8, ... * RMSD in coord.: 0.4977007 α energy gain -0.1828200E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0021049182686150E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010045 0.010050 0.010127 0.010188 0.010218 0.010258 0.010304 0.010444 0.010458 0.010497 0.010637 Highest eigenvalues 2.016686 2.019710 2.022063 2.028325 2.032609 2.032778 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.8301535 -0.167830E+03 0.194E-02 0.47 0.0 T 2 -167.8301534 0.105315E-06 0.139E-02 0.47 1.0 T 3 -167.8301527 0.670833E-06 0.159E-02 0.47 1.0 T 4 -167.8301537 -0.980911E-06 0.292E-03 0.47 3.1 T 5 -167.8301538 -0.819926E-07 0.823E-04 0.47 10.9 T 6 -167.8301538 -0.632883E-08 0.250E-04 0.47 35.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.069 sec * total energy : -165.1044330 Eh change -0.2226317E-04 Eh gradient norm : 0.0015716 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0372507 α lambda -0.2403437E-05 maximum displ.: 0.0108414 α in ANC's #3, #23, #11, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.8310785 -0.167831E+03 0.484E-03 0.47 0.0 T 2 -167.8310783 0.229471E-06 0.510E-03 0.47 1.8 T 3 -167.8310788 -0.448848E-06 0.330E-03 0.47 2.7 T 4 -167.8310786 0.106906E-06 0.186E-03 0.47 4.8 T 5 -167.8310788 -0.151996E-06 0.740E-04 0.47 12.1 T 6 -167.8310788 -0.118052E-07 0.138E-04 0.47 65.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.068 sec * total energy : -165.1044463 Eh change -0.1333448E-04 Eh gradient norm : 0.0005920 Eh/α predicted -0.5992095E-05 ( -55.06%) displ. norm : 0.1072435 α lambda -0.2101426E-04 maximum displ.: 0.0397020 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.8314902 -0.167831E+03 0.129E-02 0.47 0.0 T 2 -167.8314897 0.520689E-06 0.127E-02 0.47 1.0 T 3 -167.8314914 -0.164566E-05 0.836E-03 0.47 1.1 T 4 -167.8314914 -0.306949E-07 0.447E-03 0.47 2.0 T 5 -167.8314917 -0.333875E-06 0.199E-03 0.47 4.5 T 6 -167.8314918 -0.702181E-07 0.387E-04 0.47 23.2 T 7 -167.8314918 -0.235502E-09 0.304E-04 0.47 29.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -165.1044569 Eh change -0.1057655E-04 Eh gradient norm : 0.0020373 Eh/α predicted -0.1056160E-04 ( -0.14%) displ. norm : 0.0650265 α lambda -0.2125689E-04 maximum displ.: 0.0220249 α in ANC's #3, #11, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.8308458 -0.167831E+03 0.852E-03 0.47 0.0 T 2 -167.8308456 0.205502E-06 0.102E-02 0.47 1.0 T 3 -167.8308461 -0.490403E-06 0.476E-03 0.47 1.9 T 4 -167.8308460 0.390949E-07 0.235E-03 0.47 3.8 T 5 -167.8308461 -0.826436E-07 0.958E-04 0.47 9.4 T 6 -167.8308461 -0.115982E-07 0.242E-04 0.47 37.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.068 sec * total energy : -165.1044693 Eh change -0.1245029E-04 Eh gradient norm : 0.0017240 Eh/α predicted -0.1067360E-04 ( -14.27%) displ. norm : 0.0621195 α lambda -0.9812088E-05 maximum displ.: 0.0264072 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.8303697 -0.167830E+03 0.673E-03 0.47 0.0 T 2 -167.8303697 0.118069E-07 0.538E-03 0.47 1.7 T 3 -167.8303698 -0.905883E-07 0.429E-03 0.47 2.1 T 4 -167.8303699 -0.753302E-07 0.136E-03 0.47 6.6 T 5 -167.8303699 -0.299516E-07 0.646E-04 0.47 13.9 T 6 -167.8303699 -0.143928E-07 0.213E-04 0.47 42.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.066 sec * total energy : -165.1044802 Eh change -0.1090536E-04 Eh gradient norm : 0.0009119 Eh/α predicted -0.4956371E-05 ( -54.55%) displ. norm : 0.1145519 α lambda -0.1371740E-04 maximum displ.: 0.0513633 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.8301640 -0.167830E+03 0.112E-02 0.47 0.0 T 2 -167.8301638 0.200013E-06 0.958E-03 0.47 1.0 T 3 -167.8301640 -0.175476E-06 0.784E-03 0.47 1.1 T 4 -167.8301642 -0.201875E-06 0.239E-03 0.47 3.8 T 5 -167.8301643 -0.991099E-07 0.796E-04 0.47 11.3 T 6 -167.8301643 -0.530540E-08 0.430E-04 0.47 20.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.068 sec * total energy : -165.1044953 Eh change -0.1501646E-04 Eh gradient norm : 0.0009469 Eh/α predicted -0.6905412E-05 ( -54.01%) displ. norm : 0.1419118 α lambda -0.1120667E-04 maximum displ.: 0.0628713 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.8298265 -0.167830E+03 0.127E-02 0.47 0.0 T 2 -167.8298262 0.239246E-06 0.102E-02 0.46 1.0 T 3 -167.8298261 0.149799E-06 0.105E-02 0.47 1.0 T 4 -167.8298266 -0.545494E-06 0.311E-03 0.47 2.9 T 5 -167.8298268 -0.122035E-06 0.114E-03 0.47 7.9 T 6 -167.8298268 -0.115548E-07 0.232E-04 0.47 38.7 T 7 -167.8298268 0.207905E-09 0.212E-04 0.47 42.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -165.1045089 Eh change -0.1364472E-04 Eh gradient norm : 0.0012382 Eh/α predicted -0.5653804E-05 ( -58.56%) displ. norm : 0.1975004 α lambda -0.1455880E-04 maximum displ.: 0.0891028 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.8297948 -0.167830E+03 0.176E-02 0.46 0.0 T 2 -167.8297940 0.828574E-06 0.142E-02 0.46 1.0 T 3 -167.8297939 0.137725E-06 0.149E-02 0.47 1.0 T 4 -167.8297951 -0.118072E-05 0.512E-03 0.46 1.8 T 5 -167.8297957 -0.626461E-06 0.193E-03 0.46 4.6 T 6 -167.8297957 -0.407998E-07 0.302E-04 0.46 29.7 T 7 -167.8297957 0.104964E-08 0.280E-04 0.46 32.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.1045270 Eh change -0.1811185E-04 Eh gradient norm : 0.0011406 Eh/α predicted -0.7419617E-05 ( -59.03%) displ. norm : 0.2827571 α lambda -0.1920810E-04 maximum displ.: 0.1308682 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.8297561 -0.167830E+03 0.244E-02 0.47 0.0 T 2 -167.8297544 0.169735E-05 0.198E-02 0.46 1.0 T 3 -167.8297543 0.152015E-06 0.200E-02 0.47 1.0 T 4 -167.8297565 -0.225024E-05 0.704E-03 0.46 1.3 T 5 -167.8297576 -0.102475E-05 0.215E-03 0.46 4.2 T 6 -167.8297576 -0.679165E-07 0.381E-04 0.46 23.6 T 7 -167.8297576 0.179250E-08 0.329E-04 0.46 27.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.068 sec * total energy : -165.1045499 Eh change -0.2293151E-04 Eh gradient norm : 0.0008619 Eh/α predicted -0.9946512E-05 ( -56.63%) displ. norm : 0.3077834 α lambda -0.1845933E-04 maximum displ.: 0.1461891 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.8297424 -0.167830E+03 0.262E-02 0.47 0.0 T 2 -167.8297406 0.178992E-05 0.220E-02 0.46 1.0 T 3 -167.8297411 -0.539639E-06 0.199E-02 0.47 1.0 T 4 -167.8297430 -0.189557E-05 0.795E-03 0.46 1.1 T 5 -167.8297436 -0.623104E-06 0.200E-03 0.46 4.5 T 6 -167.8297437 -0.402420E-07 0.383E-04 0.46 23.4 T 7 -167.8297437 0.169473E-08 0.328E-04 0.46 27.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.067 sec * total energy : -165.1045722 Eh change -0.2224218E-04 Eh gradient norm : 0.0007457 Eh/α predicted -0.9619419E-05 ( -56.75%) displ. norm : 0.3204261 α lambda -0.1893686E-04 maximum displ.: 0.1561967 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.8299557 -0.167830E+03 0.267E-02 0.47 0.0 T 2 -167.8299541 0.159733E-05 0.241E-02 0.46 1.0 T 3 -167.8299554 -0.129624E-05 0.177E-02 0.47 1.0 T 4 -167.8299563 -0.921734E-06 0.894E-03 0.46 1.0 T 5 -167.8299567 -0.390081E-06 0.134E-03 0.46 6.7 T 6 -167.8299567 -0.157982E-07 0.393E-04 0.46 22.9 T 7 -167.8299567 -0.431157E-10 0.288E-04 0.47 31.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -165.1045958 Eh change -0.2357545E-04 Eh gradient norm : 0.0007804 Eh/α predicted -0.9901147E-05 ( -58.00%) displ. norm : 0.3666344 α lambda -0.2240834E-04 maximum displ.: 0.1817815 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.8298833 -0.167830E+03 0.306E-02 0.47 0.0 T 2 -167.8298815 0.187506E-05 0.300E-02 0.46 1.0 T 3 -167.8298838 -0.228734E-05 0.180E-02 0.47 1.0 T 4 -167.8298842 -0.425277E-06 0.946E-03 0.47 1.0 T 5 -167.8298846 -0.458689E-06 0.104E-03 0.47 8.7 T 6 -167.8298847 -0.211363E-07 0.445E-04 0.47 20.2 T 7 -167.8298847 -0.232774E-09 0.335E-04 0.47 26.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -165.1046233 Eh change -0.2758413E-04 Eh gradient norm : 0.0008798 Eh/α predicted -0.1187435E-04 ( -56.95%) displ. norm : 0.3874724 α lambda -0.2345439E-04 maximum displ.: 0.1949323 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.8299318 -0.167830E+03 0.318E-02 0.47 0.0 T 2 -167.8299295 0.229129E-05 0.327E-02 0.47 1.0 T 3 -167.8299328 -0.330252E-05 0.172E-02 0.47 1.0 T 4 -167.8299329 -0.155966E-06 0.869E-03 0.47 1.0 T 5 -167.8299335 -0.522667E-06 0.120E-03 0.47 7.5 T 6 -167.8299335 -0.262391E-07 0.517E-04 0.47 17.4 T 7 -167.8299335 -0.529184E-09 0.370E-04 0.47 24.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -165.1046507 Eh change -0.2732912E-04 Eh gradient norm : 0.0008924 Eh/α predicted -0.1251272E-04 ( -54.21%) displ. norm : 0.3356323 α lambda -0.1833880E-04 maximum displ.: 0.1716891 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.8299748 -0.167830E+03 0.281E-02 0.47 0.0 T 2 -167.8299726 0.223531E-05 0.305E-02 0.47 1.0 T 3 -167.8299764 -0.379963E-05 0.144E-02 0.47 1.0 T 4 -167.8299763 0.827208E-07 0.713E-03 0.47 1.3 T 5 -167.8299768 -0.457956E-06 0.235E-03 0.47 3.8 T 6 -167.8299768 -0.423170E-07 0.517E-04 0.47 17.4 T 7 -167.8299768 0.279016E-09 0.416E-04 0.47 21.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -165.1046712 Eh change -0.2053822E-04 Eh gradient norm : 0.0007480 Eh/α predicted -0.9630649E-05 ( -53.11%) displ. norm : 0.2384678 α lambda -0.1242005E-04 maximum displ.: 0.1244610 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.8300763 -0.167830E+03 0.192E-02 0.46 0.0 T 2 -167.8300753 0.936039E-06 0.200E-02 0.47 1.0 T 3 -167.8300768 -0.142686E-05 0.985E-03 0.46 1.0 T 4 -167.8300768 -0.720656E-07 0.324E-03 0.46 2.8 T 5 -167.8300770 -0.129849E-06 0.815E-04 0.47 11.0 T 6 -167.8300770 -0.689113E-08 0.343E-04 0.46 26.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.068 sec * total energy : -165.1046856 Eh change -0.1434400E-04 Eh gradient norm : 0.0005618 Eh/α predicted -0.6370578E-05 ( -55.59%) displ. norm : 0.1944611 α lambda -0.1181049E-04 maximum displ.: 0.1026410 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.8302972 -0.167830E+03 0.160E-02 0.46 0.0 T 2 -167.8302966 0.586483E-06 0.159E-02 0.47 1.0 T 3 -167.8302976 -0.960516E-06 0.858E-03 0.46 1.0 T 4 -167.8302977 -0.622526E-07 0.373E-03 0.46 2.4 T 5 -167.8302978 -0.117251E-06 0.897E-04 0.46 10.0 T 6 -167.8302978 -0.944593E-08 0.307E-04 0.46 29.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.1047000 Eh change -0.1446650E-04 Eh gradient norm : 0.0005220 Eh/α predicted -0.6009123E-05 ( -58.46%) displ. norm : 0.2212317 α lambda -0.1501824E-04 maximum displ.: 0.1163169 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.8300794 -0.167830E+03 0.179E-02 0.46 0.0 T 2 -167.8300791 0.291272E-06 0.157E-02 0.46 1.0 T 3 -167.8300796 -0.461315E-06 0.106E-02 0.46 1.0 T 4 -167.8300797 -0.117157E-06 0.548E-03 0.46 1.6 T 5 -167.8300799 -0.179331E-06 0.638E-04 0.46 14.1 T 6 -167.8300799 -0.822948E-08 0.365E-04 0.46 24.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.068 sec * total energy : -165.1047186 Eh change -0.1854965E-04 Eh gradient norm : 0.0006668 Eh/α predicted -0.7676066E-05 ( -58.62%) displ. norm : 0.2917553 α lambda -0.1943504E-04 maximum displ.: 0.1518342 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.8300622 -0.167830E+03 0.242E-02 0.47 0.0 T 2 -167.8300618 0.341145E-06 0.197E-02 0.47 1.0 T 3 -167.8300623 -0.450411E-06 0.150E-02 0.47 1.0 T 4 -167.8300626 -0.325200E-06 0.719E-03 0.47 1.2 T 5 -167.8300629 -0.319881E-06 0.765E-04 0.47 11.7 T 6 -167.8300629 -0.123385E-07 0.346E-04 0.47 25.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.067 sec * total energy : -165.1047418 Eh change -0.2326432E-04 Eh gradient norm : 0.0008911 Eh/α predicted -0.1009026E-04 ( -56.63%) displ. norm : 0.3533495 α lambda -0.2094330E-04 maximum displ.: 0.1840851 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.8297779 -0.167830E+03 0.294E-02 0.47 0.0 T 2 -167.8297776 0.320381E-06 0.225E-02 0.47 1.0 T 3 -167.8297776 -0.388849E-07 0.196E-02 0.47 1.0 T 4 -167.8297784 -0.834216E-06 0.719E-03 0.47 1.2 T 5 -167.8297788 -0.383529E-06 0.956E-04 0.47 9.4 T 6 -167.8297788 -0.160350E-07 0.363E-04 0.47 24.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.1047663 Eh change -0.2443012E-04 Eh gradient norm : 0.0009999 Eh/α predicted -0.1105425E-04 ( -54.75%) displ. norm : 0.4039323 α lambda -0.2188334E-04 maximum displ.: 0.2110077 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.8297827 -0.167830E+03 0.344E-02 0.47 0.0 T 2 -167.8297823 0.436659E-06 0.255E-02 0.48 1.0 T 3 -167.8297818 0.494140E-06 0.240E-02 0.47 1.0 T 4 -167.8297833 -0.153451E-05 0.724E-03 0.48 1.2 T 5 -167.8297837 -0.433931E-06 0.937E-04 0.47 9.6 T 6 -167.8297837 -0.131308E-07 0.443E-04 0.47 20.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -165.1047921 Eh change -0.2586836E-04 Eh gradient norm : 0.0009215 Eh/α predicted -0.1173869E-04 ( -54.62%) displ. norm : 0.5136641 α lambda -0.2683125E-04 maximum displ.: 0.2703231 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.8297655 -0.167830E+03 0.445E-02 0.48 0.0 T 2 -167.8297648 0.742541E-06 0.331E-02 0.48 1.0 T 3 -167.8297633 0.148520E-05 0.333E-02 0.48 1.0 T 4 -167.8297665 -0.315075E-05 0.822E-03 0.48 1.1 T 5 -167.8297670 -0.525023E-06 0.142E-03 0.48 6.3 T 6 -167.8297670 -0.239434E-07 0.755E-04 0.48 11.9 T 7 -167.8297670 -0.260857E-08 0.496E-04 0.48 18.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.068 sec * total energy : -165.1048234 Eh change -0.3125772E-04 Eh gradient norm : 0.0009212 Eh/α predicted -0.1499082E-04 ( -52.04%) displ. norm : 0.5136067 α lambda -0.2762940E-04 maximum displ.: 0.2725799 α in ANC's #2, #3, #18, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.8298025 -0.167830E+03 0.454E-02 0.49 0.0 T 2 -167.8298017 0.803937E-06 0.338E-02 0.49 1.0 T 3 -167.8298000 0.166670E-05 0.347E-02 0.49 1.0 T 4 -167.8298036 -0.353282E-05 0.674E-03 0.49 1.3 T 5 -167.8298039 -0.331420E-06 0.154E-03 0.49 5.8 T 6 -167.8298039 -0.232652E-07 0.775E-04 0.49 11.6 T 7 -167.8298039 -0.517545E-08 0.469E-04 0.49 19.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.1048560 Eh change -0.3261780E-04 Eh gradient norm : 0.0011224 Eh/α predicted -0.1543799E-04 ( -52.67%) displ. norm : 0.4892575 α lambda -0.3183261E-04 maximum displ.: 0.2601681 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.8308535 -0.167831E+03 0.452E-02 0.49 0.0 T 2 -167.8308520 0.143547E-05 0.350E-02 0.49 1.0 T 3 -167.8308514 0.645139E-06 0.334E-02 0.49 1.0 T 4 -167.8308549 -0.350877E-05 0.749E-03 0.49 1.2 T 5 -167.8308555 -0.555745E-06 0.247E-03 0.49 3.6 T 6 -167.8308555 -0.614109E-07 0.637E-04 0.49 14.1 T 7 -167.8308555 0.448375E-08 0.534E-04 0.49 16.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.067 sec * total energy : -165.1048932 Eh change -0.3721726E-04 Eh gradient norm : 0.0012086 Eh/α predicted -0.1761458E-04 ( -52.67%) displ. norm : 0.5979241 α lambda -0.3499832E-04 maximum displ.: 0.3195037 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.8288539 -0.167829E+03 0.554E-02 0.49 0.0 T 2 -167.8288516 0.235098E-05 0.439E-02 0.49 1.0 T 3 -167.8288519 -0.323595E-06 0.391E-02 0.49 1.0 T 4 -167.8288563 -0.439436E-05 0.793E-03 0.49 1.1 T 5 -167.8288570 -0.730691E-06 0.304E-03 0.49 3.0 T 6 -167.8288571 -0.912760E-07 0.752E-04 0.49 11.9 T 7 -167.8288571 0.151452E-07 0.584E-04 0.49 15.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.068 sec * total energy : -165.1049314 Eh change -0.3819340E-04 Eh gradient norm : 0.0017292 Eh/α predicted -0.2028190E-04 ( -46.90%) displ. norm : 0.4361571 α lambda -0.3764618E-04 maximum displ.: 0.2192974 α in ANC's #3, #2, #15, ... * RMSD in coord.: 0.5640346 α energy gain -0.5207126E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020739415173426E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010044 0.010053 0.010132 0.010183 0.010210 0.010273 0.010382 0.010411 0.010442 0.010507 0.010629 Highest eigenvalues 2.018142 2.022451 2.023406 2.029639 2.033413 2.035151 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.8328249 -0.167833E+03 0.457E-02 0.49 0.0 T 2 -167.8328223 0.256292E-05 0.381E-02 0.49 1.0 T 3 -167.8328250 -0.275231E-05 0.298E-02 0.49 1.0 T 4 -167.8328275 -0.243531E-05 0.989E-03 0.49 1.0 T 5 -167.8328284 -0.872030E-06 0.319E-03 0.49 2.8 T 6 -167.8328285 -0.126088E-06 0.850E-04 0.49 10.6 T 7 -167.8328285 0.112775E-08 0.586E-04 0.49 15.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.068 sec * total energy : -165.1049580 Eh change -0.2661366E-04 Eh gradient norm : 0.0017131 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0334159 α lambda -0.1366805E-04 maximum displ.: 0.0152512 α in ANC's #20, #25, #24, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.8303839 -0.167830E+03 0.713E-03 0.49 0.0 T 2 -167.8303839 -0.397031E-07 0.516E-03 0.49 1.7 T 3 -167.8303839 0.352125E-07 0.488E-03 0.49 1.8 T 4 -167.8303840 -0.968809E-07 0.149E-03 0.49 6.0 T 5 -167.8303840 -0.405511E-07 0.528E-04 0.49 17.0 T 6 -167.8303841 -0.690915E-08 0.162E-04 0.49 55.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.1049710 Eh change -0.1298692E-04 Eh gradient norm : 0.0007620 Eh/α predicted -0.6844003E-05 ( -47.30%) displ. norm : 0.0628417 α lambda -0.1255449E-04 maximum displ.: 0.0311329 α in ANC's #20, #25, #17, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -167.8291828 -0.167829E+03 0.141E-02 0.49 0.0 T 2 -167.8291821 0.687603E-06 0.150E-02 0.49 1.0 T 3 -167.8291833 -0.118792E-05 0.842E-03 0.49 1.1 T 4 -167.8291832 0.360857E-07 0.440E-03 0.49 2.0 T 5 -167.8291835 -0.230859E-06 0.164E-03 0.49 5.5 T 6 -167.8291835 -0.239021E-07 0.458E-04 0.49 19.6 T 7 -167.8291835 -0.728818E-09 0.229E-04 0.49 39.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.068 sec * total energy : -165.1049798 Eh change -0.8798365E-05 Eh gradient norm : 0.0015046 Eh/α predicted -0.6290098E-05 ( -28.51%) displ. norm : 0.1070584 α lambda -0.1875384E-04 maximum displ.: 0.0566950 α in ANC's #20, #25, #17, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -167.8293076 -0.167829E+03 0.198E-02 0.48 0.0 T 2 -167.8293080 -0.410894E-06 0.125E-02 0.48 1.0 T 3 -167.8293063 0.161623E-05 0.119E-02 0.49 1.0 T 4 -167.8293085 -0.213024E-05 0.726E-03 0.48 1.2 T 5 -167.8293089 -0.473493E-06 0.163E-03 0.48 5.5 T 6 -167.8293090 -0.851326E-07 0.379E-04 0.48 23.7 T 7 -167.8293090 -0.159483E-08 0.301E-04 0.48 29.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.067 sec * total energy : -165.1049919 Eh change -0.1207738E-04 Eh gradient norm : 0.0013468 Eh/α predicted -0.9426990E-05 ( -21.95%) displ. norm : 0.0297746 α lambda -0.7049059E-05 maximum displ.: 0.0167393 α in ANC's #20, #15, #18, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -167.8305525 -0.167831E+03 0.632E-03 0.48 0.0 T 2 -167.8305525 -0.158172E-07 0.470E-03 0.48 1.9 T 3 -167.8305525 0.275644E-07 0.501E-03 0.48 1.8 T 4 -167.8305525 -0.613315E-07 0.962E-04 0.48 9.3 T 5 -167.8305526 -0.159174E-07 0.581E-04 0.48 15.5 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.069 sec * total energy : -165.1049993 Eh change -0.7391634E-05 Eh gradient norm : 0.0005683 Eh/α predicted -0.3526315E-05 ( -52.29%) displ. norm : 0.0620953 α lambda -0.7261637E-05 maximum displ.: 0.0346368 α in ANC's #20, #15, #18, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -167.8315692 -0.167832E+03 0.111E-02 0.48 0.0 T 2 -167.8315692 -0.272366E-07 0.768E-03 0.49 1.2 T 3 -167.8315690 0.283868E-06 0.989E-03 0.49 1.0 T 4 -167.8315693 -0.359456E-06 0.153E-03 0.49 5.9 T 5 -167.8315694 -0.290329E-07 0.787E-04 0.49 11.4 T 6 -167.8315694 -0.561619E-08 0.112E-04 0.49 79.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.069 sec * total energy : -165.1050070 Eh change -0.7737852E-05 Eh gradient norm : 0.0007028 Eh/α predicted -0.3638608E-05 ( -52.98%) displ. norm : 0.0970146 α lambda -0.7051516E-05 maximum displ.: 0.0533996 α in ANC's #20, #15, #18, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -167.8317935 -0.167832E+03 0.170E-02 0.48 0.0 T 2 -167.8317935 -0.124261E-07 0.108E-02 0.48 1.0 T 3 -167.8317926 0.953407E-06 0.150E-02 0.48 1.0 T 4 -167.8317936 -0.104978E-05 0.163E-03 0.48 5.5 T 5 -167.8317936 -0.264543E-07 0.665E-04 0.48 13.5 T 6 -167.8317937 -0.443049E-08 0.155E-04 0.48 58.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.067 sec * total energy : -165.1050159 Eh change -0.8828519E-05 Eh gradient norm : 0.0009915 Eh/α predicted -0.3541901E-05 ( -59.88%) displ. norm : 0.1811794 α lambda -0.1233651E-04 maximum displ.: 0.0954038 α in ANC's #20, #15, #18, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -167.8313379 -0.167831E+03 0.316E-02 0.48 0.0 T 2 -167.8313380 -0.969222E-07 0.191E-02 0.48 1.0 T 3 -167.8313354 0.261052E-05 0.228E-02 0.48 1.0 T 4 -167.8313382 -0.278586E-05 0.179E-03 0.48 5.0 T 5 -167.8313382 -0.397553E-07 0.801E-04 0.48 11.2 T 6 -167.8313382 -0.499568E-08 0.267E-04 0.48 33.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.068 sec * total energy : -165.1050310 Eh change -0.1519061E-04 Eh gradient norm : 0.0010106 Eh/α predicted -0.6259372E-05 ( -58.79%) displ. norm : 0.3336037 α lambda -0.1963432E-04 maximum displ.: 0.1715064 α in ANC's #20, #15, #18, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -167.8298524 -0.167830E+03 0.582E-02 0.48 0.0 T 2 -167.8298527 -0.342395E-06 0.348E-02 0.48 1.0 T 3 -167.8298450 0.771708E-05 0.355E-02 0.48 1.0 T 4 -167.8298532 -0.817509E-05 0.311E-03 0.48 2.9 T 5 -167.8298533 -0.118043E-06 0.119E-03 0.48 7.6 T 6 -167.8298533 -0.120322E-07 0.486E-04 0.48 18.5 T 7 -167.8298533 0.971170E-10 0.491E-04 0.48 18.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.067 sec * total energy : -165.1050522 Eh change -0.2116251E-04 Eh gradient norm : 0.0014770 Eh/α predicted -0.1030577E-04 ( -51.30%) displ. norm : 0.3241263 α lambda -0.1887378E-04 maximum displ.: 0.1584525 α in ANC's #20, #15, #18, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -167.8287007 -0.167829E+03 0.560E-02 0.48 0.0 T 2 -167.8287011 -0.331470E-06 0.333E-02 0.48 1.0 T 3 -167.8286955 0.553365E-05 0.300E-02 0.48 1.0 T 4 -167.8287014 -0.589925E-05 0.235E-03 0.48 3.8 T 5 -167.8287015 -0.752816E-07 0.794E-04 0.48 11.3 T 6 -167.8287015 -0.424234E-08 0.425E-04 0.48 21.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.067 sec * total energy : -165.1050722 Eh change -0.2003366E-04 Eh gradient norm : 0.0020226 Eh/α predicted -0.9883814E-05 ( -50.66%) displ. norm : 0.1834950 α lambda -0.2849251E-04 maximum displ.: 0.0787630 α in ANC's #15, #20, #18, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -167.8290555 -0.167829E+03 0.308E-02 0.48 0.0 T 2 -167.8290555 0.147383E-07 0.191E-02 0.48 1.0 T 3 -167.8290523 0.318838E-05 0.255E-02 0.48 1.0 T 4 -167.8290558 -0.346209E-05 0.263E-03 0.48 3.4 T 5 -167.8290558 -0.505486E-07 0.642E-04 0.48 14.0 T 6 -167.8290558 -0.287815E-08 0.382E-04 0.48 23.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -165.1050960 Eh change -0.2378193E-04 Eh gradient norm : 0.0016765 Eh/α predicted -0.1472670E-04 ( -38.08%) displ. norm : 0.5494965 α lambda -0.5188222E-04 maximum displ.: 0.2418768 α in ANC's #15, #20, #18, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -167.8288020 -0.167829E+03 0.917E-02 0.48 0.0 T 2 -167.8288019 0.108270E-06 0.575E-02 0.48 1.0 T 3 -167.8287771 0.247478E-04 0.759E-02 0.48 1.0 T 4 -167.8288045 -0.273306E-04 0.697E-03 0.48 1.3 T 5 -167.8288049 -0.413932E-06 0.195E-03 0.48 4.6 T 6 -167.8288049 -0.316217E-07 0.911E-04 0.48 9.9 T 7 -167.8288049 -0.174452E-08 0.685E-04 0.48 13.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.068 sec * total energy : -165.1051424 Eh change -0.4636525E-04 Eh gradient norm : 0.0022492 Eh/α predicted -0.2942384E-04 ( -36.54%) displ. norm : 0.0728940 α lambda -0.2820181E-04 maximum displ.: 0.0238276 α in ANC's #14, #20, #19, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -167.8316150 -0.167832E+03 0.123E-02 0.48 0.0 T 2 -167.8316149 0.108746E-06 0.109E-02 0.48 1.0 T 3 -167.8316151 -0.252279E-06 0.805E-03 0.48 1.1 T 4 -167.8316152 -0.107042E-06 0.291E-03 0.48 3.1 T 5 -167.8316153 -0.848171E-07 0.111E-03 0.48 8.1 T 6 -167.8316153 -0.131597E-07 0.226E-04 0.48 39.8 T 7 -167.8316153 0.190340E-09 0.180E-04 0.48 50.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.068 sec * total energy : -165.1051538 Eh change -0.1145048E-04 Eh gradient norm : 0.0018225 Eh/α predicted -0.1417780E-04 ( 23.82%) displ. norm : 0.2717273 α lambda -0.2078802E-04 maximum displ.: 0.1279571 α in ANC's #15, #20, #18, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -167.8307846 -0.167831E+03 0.453E-02 0.48 0.0 T 2 -167.8307847 -0.426579E-07 0.281E-02 0.48 1.0 T 3 -167.8307786 0.610014E-05 0.374E-02 0.48 1.0 T 4 -167.8307851 -0.658314E-05 0.350E-03 0.48 2.6 T 5 -167.8307853 -0.118084E-06 0.927E-04 0.48 9.7 T 6 -167.8307853 -0.969828E-08 0.423E-04 0.48 21.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.068 sec * total energy : -165.1051764 Eh change -0.2259972E-04 Eh gradient norm : 0.0011779 Eh/α predicted -0.1073700E-04 ( -52.49%) displ. norm : 0.3326211 α lambda -0.2186779E-04 maximum displ.: 0.1579804 α in ANC's #15, #18, #9, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -167.8301028 -0.167830E+03 0.533E-02 0.48 0.0 T 2 -167.8301027 0.110203E-06 0.336E-02 0.48 1.0 T 3 -167.8300932 0.949985E-05 0.474E-02 0.47 1.0 T 4 -167.8301035 -0.103526E-04 0.363E-03 0.48 2.5 T 5 -167.8301037 -0.156427E-06 0.111E-03 0.48 8.1 T 6 -167.8301037 -0.132731E-07 0.429E-04 0.48 20.9 T 7 -167.8301037 0.266510E-09 0.393E-04 0.48 22.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.1051972 Eh change -0.2078778E-04 Eh gradient norm : 0.0025666 Eh/α predicted -0.1147837E-04 ( -44.78%) displ. norm : 0.1096343 α lambda -0.2702142E-04 maximum displ.: 0.0443389 α in ANC's #15, #9, #18, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -167.8309561 -0.167831E+03 0.149E-02 0.48 0.0 T 2 -167.8309561 0.415966E-07 0.101E-02 0.48 1.0 T 3 -167.8309554 0.736483E-06 0.133E-02 0.48 1.0 T 4 -167.8309562 -0.869579E-06 0.191E-03 0.48 4.7 T 5 -167.8309563 -0.535650E-07 0.410E-04 0.48 21.9 T 6 -167.8309563 -0.283799E-08 0.162E-04 0.48 55.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -165.1052193 Eh change -0.2204539E-04 Eh gradient norm : 0.0021633 Eh/α predicted -0.1367576E-04 ( -37.97%) displ. norm : 0.2782169 α lambda -0.4698539E-04 maximum displ.: 0.1208627 α in ANC's #15, #9, #18, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -167.8310866 -0.167831E+03 0.393E-02 0.48 0.0 T 2 -167.8310866 0.506672E-07 0.251E-02 0.48 1.0 T 3 -167.8310813 0.531427E-05 0.343E-02 0.48 1.0 T 4 -167.8310871 -0.581125E-05 0.484E-03 0.48 1.9 T 5 -167.8310873 -0.254479E-06 0.103E-03 0.48 8.7 T 6 -167.8310873 -0.160200E-07 0.393E-04 0.48 22.9 T 7 -167.8310873 0.331482E-09 0.374E-04 0.48 24.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.068 sec * total energy : -165.1052529 Eh change -0.3367672E-04 Eh gradient norm : 0.0020136 Eh/α predicted -0.2531169E-04 ( -24.84%) displ. norm : 0.3095665 α lambda -0.3296964E-04 maximum displ.: 0.1411560 α in ANC's #15, #18, #9, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -167.8301687 -0.167830E+03 0.454E-02 0.48 0.0 T 2 -167.8301687 0.107624E-07 0.284E-02 0.48 1.0 T 3 -167.8301616 0.709861E-05 0.392E-02 0.47 1.0 T 4 -167.8301693 -0.765949E-05 0.450E-03 0.48 2.0 T 5 -167.8301695 -0.216274E-06 0.124E-03 0.48 7.3 T 6 -167.8301695 -0.215151E-07 0.425E-04 0.48 21.1 T 7 -167.8301695 0.489251E-09 0.397E-04 0.48 22.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.1052787 Eh change -0.2570552E-04 Eh gradient norm : 0.0019772 Eh/α predicted -0.1806488E-04 ( -29.72%) displ. norm : 0.5238469 α lambda -0.3972111E-04 maximum displ.: 0.2352148 α in ANC's #15, #18, #9, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -167.8286201 -0.167829E+03 0.764E-02 0.48 0.0 T 2 -167.8286200 0.612968E-07 0.482E-02 0.48 1.0 T 3 -167.8286011 0.188813E-04 0.644E-02 0.47 1.0 T 4 -167.8286218 -0.206459E-04 0.849E-03 0.48 1.1 T 5 -167.8286225 -0.672489E-06 0.235E-03 0.48 3.8 T 6 -167.8286225 -0.732580E-07 0.719E-04 0.48 12.5 T 7 -167.8286225 -0.407681E-09 0.656E-04 0.48 13.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.069 sec * total energy : -165.1053144 Eh change -0.3571200E-04 Eh gradient norm : 0.0020477 Eh/α predicted -0.2228306E-04 ( -37.60%) displ. norm : 0.1007526 α lambda -0.2321921E-04 maximum displ.: 0.0374225 α in ANC's #15, #18, #9, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -167.8300101 -0.167830E+03 0.144E-02 0.48 0.0 T 2 -167.8300101 -0.318235E-07 0.966E-03 0.48 1.0 T 3 -167.8300097 0.410860E-06 0.111E-02 0.48 1.0 T 4 -167.8300102 -0.533310E-06 0.225E-03 0.48 4.0 T 5 -167.8300103 -0.489970E-07 0.844E-04 0.48 10.6 T 6 -167.8300103 -0.598394E-08 0.181E-04 0.48 49.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.066 sec * total energy : -165.1053308 Eh change -0.1644262E-04 Eh gradient norm : 0.0014356 Eh/α predicted -0.1173194E-04 ( -28.65%) displ. norm : 0.5575044 α lambda -0.3938900E-04 maximum displ.: 0.2511430 α in ANC's #15, #18, #9, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -167.8286385 -0.167829E+03 0.839E-02 0.48 0.0 T 2 -167.8286387 -0.214835E-06 0.526E-02 0.48 1.0 T 3 -167.8286172 0.215042E-04 0.691E-02 0.47 1.0 T 4 -167.8286408 -0.235813E-04 0.788E-03 0.48 1.1 T 5 -167.8286414 -0.626707E-06 0.248E-03 0.48 3.6 T 6 -167.8286414 -0.652668E-07 0.808E-04 0.48 11.1 T 7 -167.8286414 -0.860922E-09 0.788E-04 0.48 11.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.068 sec * total energy : -165.1053454 Eh change -0.1459288E-04 Eh gradient norm : 0.0039758 Eh/α predicted -0.2241827E-04 ( 53.62%) displ. norm : 0.0897226 α lambda -0.4260480E-04 maximum displ.: 0.0409406 α in ANC's #15, #19, #12, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -167.8314963 -0.167831E+03 0.164E-02 0.48 0.0 T 2 -167.8314963 -0.669901E-07 0.106E-02 0.48 1.0 T 3 -167.8314954 0.943623E-06 0.144E-02 0.48 1.0 T 4 -167.8314965 -0.106323E-05 0.211E-03 0.48 4.3 T 5 -167.8314965 -0.651733E-07 0.821E-04 0.48 10.9 T 6 -167.8314965 -0.658517E-08 0.222E-04 0.48 40.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.067 sec * total energy : -165.1053660 Eh change -0.2060734E-04 Eh gradient norm : 0.0024442 Eh/α predicted -0.2147336E-04 ( 4.20%) displ. norm : 0.0515678 α lambda -0.2742763E-04 maximum displ.: 0.0207634 α in ANC's #9, #27, #24, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -167.8315813 -0.167832E+03 0.970E-03 0.48 0.0 T 2 -167.8315813 -0.328420E-07 0.652E-03 0.48 1.4 T 3 -167.8315811 0.248889E-06 0.775E-03 0.48 1.2 T 4 -167.8315814 -0.330597E-06 0.201E-03 0.48 4.5 T 5 -167.8315814 -0.332217E-07 0.689E-04 0.48 13.0 T 6 -167.8315814 -0.382266E-08 0.212E-04 0.48 42.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.069 sec * total energy : -165.1053833 Eh change -0.1730311E-04 Eh gradient norm : 0.0014737 Eh/α predicted -0.1375291E-04 ( -20.52%) displ. norm : 0.2599562 α lambda -0.2676607E-04 maximum displ.: 0.1198325 α in ANC's #9, #18, #15, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -167.8306015 -0.167831E+03 0.358E-02 0.48 0.0 T 2 -167.8306016 -0.101486E-06 0.225E-02 0.48 1.0 T 3 -167.8305983 0.332265E-05 0.274E-02 0.48 1.0 T 4 -167.8306019 -0.363826E-05 0.522E-03 0.48 1.7 T 5 -167.8306021 -0.204264E-06 0.863E-04 0.48 10.4 T 6 -167.8306021 -0.105310E-07 0.324E-04 0.48 27.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.067 sec * total energy : -165.1054093 Eh change -0.2601982E-04 Eh gradient norm : 0.0015758 Eh/α predicted -0.1378754E-04 ( -47.01%) displ. norm : 0.4649787 α lambda -0.2829156E-04 maximum displ.: 0.1982176 α in ANC's #9, #18, #15, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -167.8293528 -0.167829E+03 0.651E-02 0.47 0.0 T 2 -167.8293528 -0.150821E-07 0.404E-02 0.48 1.0 T 3 -167.8293416 0.112450E-04 0.513E-02 0.47 1.0 T 4 -167.8293538 -0.121952E-04 0.666E-03 0.48 1.3 T 5 -167.8293541 -0.352492E-06 0.110E-03 0.48 8.2 T 6 -167.8293541 -0.187190E-07 0.602E-04 0.48 14.9 T 7 -167.8293541 -0.987455E-09 0.491E-04 0.48 18.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -165.1054310 Eh change -0.2168577E-04 Eh gradient norm : 0.0032055 Eh/α predicted -0.1551033E-04 ( -28.48%) displ. norm : 0.1695282 α lambda -0.2721186E-04 maximum displ.: 0.0731481 α in ANC's #9, #18, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -167.8302880 -0.167830E+03 0.219E-02 0.48 0.0 T 2 -167.8302880 -0.160193E-08 0.140E-02 0.48 1.0 T 3 -167.8302863 0.168172E-05 0.185E-02 0.47 1.0 T 4 -167.8302882 -0.187186E-05 0.263E-03 0.48 3.4 T 5 -167.8302882 -0.706513E-07 0.836E-04 0.48 10.7 T 6 -167.8302882 -0.707081E-08 0.263E-04 0.48 34.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.068 sec * total energy : -165.1054488 Eh change -0.1774400E-04 Eh gradient norm : 0.0022740 Eh/α predicted -0.1399901E-04 ( -21.11%) displ. norm : 0.1694065 α lambda -0.2683299E-04 maximum displ.: 0.0792687 α in ANC's #9, #18, #1, ... * RMSD in coord.: 0.4429818 α energy gain -0.5173415E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0014628602743591E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010038 0.010046 0.010124 0.010152 0.010196 0.010264 0.010326 0.010385 0.010431 0.010499 0.010587 Highest eigenvalues 2.016746 2.020917 2.021751 2.027728 2.032664 2.032671 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -167.8316083 -0.167832E+03 0.204E-02 0.48 0.0 T 2 -167.8316082 0.798231E-07 0.137E-02 0.48 1.0 T 3 -167.8316068 0.138284E-05 0.176E-02 0.47 1.0 T 4 -167.8316085 -0.165257E-05 0.308E-03 0.48 2.9 T 5 -167.8316086 -0.100029E-06 0.108E-03 0.48 8.3 T 6 -167.8316086 -0.101884E-07 0.223E-04 0.48 40.2 T 7 -167.8316086 0.447500E-09 0.224E-04 0.48 40.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.067 sec * total energy : -165.1054673 Eh change -0.1858242E-04 Eh gradient norm : 0.0013477 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0305068 α lambda -0.1778413E-05 maximum displ.: 0.0114101 α in ANC's #14, #27, #21, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -167.8318500 -0.167832E+03 0.533E-03 0.48 0.0 T 2 -167.8318500 0.142080E-09 0.395E-03 0.48 2.3 T 3 -167.8318499 0.496757E-07 0.441E-03 0.48 2.0 T 4 -167.8318500 -0.841806E-07 0.846E-04 0.48 10.6 T 5 -167.8318500 -0.128054E-07 0.362E-04 0.48 24.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.068 sec * total energy : -165.1054774 Eh change -0.1001586E-04 Eh gradient norm : 0.0005536 Eh/α predicted -0.4591612E-05 ( -54.16%) displ. norm : 0.0838514 α lambda -0.1518693E-04 maximum displ.: 0.0349745 α in ANC's #14, #27, #45, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -167.8319795 -0.167832E+03 0.121E-02 0.48 0.0 T 2 -167.8319795 -0.455429E-08 0.899E-03 0.48 1.0 T 3 -167.8319794 0.124708E-06 0.908E-03 0.48 1.0 T 4 -167.8319797 -0.323971E-06 0.332E-03 0.48 2.7 T 5 -167.8319798 -0.649072E-07 0.103E-03 0.48 8.7 T 6 -167.8319798 -0.976451E-08 0.301E-04 0.48 29.9 T 7 -167.8319798 -0.326168E-09 0.168E-04 0.48 53.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.1054901 Eh change -0.1278201E-04 Eh gradient norm : 0.0015650 Eh/α predicted -0.7618983E-05 ( -40.39%) displ. norm : 0.1093535 α lambda -0.1568350E-04 maximum displ.: 0.0453577 α in ANC's #14, #21, #27, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -167.8316733 -0.167832E+03 0.167E-02 0.48 0.0 T 2 -167.8316728 0.459176E-06 0.173E-02 0.48 1.0 T 3 -167.8316738 -0.998955E-06 0.105E-02 0.48 1.0 T 4 -167.8316739 -0.574509E-07 0.238E-03 0.48 3.8 T 5 -167.8316741 -0.209270E-06 0.184E-03 0.48 4.9 T 6 -167.8316741 -0.425913E-07 0.311E-04 0.48 28.9 T 7 -167.8316741 -0.188976E-09 0.270E-04 0.48 33.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -165.1054921 Eh change -0.2001798E-05 Eh gradient norm : 0.0017683 Eh/α predicted -0.7888016E-05 ( 294.05%) displ. norm : 0.0226588 α lambda -0.1198825E-04 maximum displ.: 0.0096690 α in ANC's #8, #11, #42, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -167.8317379 -0.167832E+03 0.687E-03 0.48 0.0 T 2 -167.8317378 0.156775E-06 0.962E-03 0.48 1.0 T 3 -167.8317382 -0.417007E-06 0.306E-03 0.48 2.9 T 4 -167.8317382 0.191337E-07 0.162E-03 0.48 5.5 T 5 -167.8317382 -0.381190E-07 0.107E-03 0.48 8.4 T 6 -167.8317382 -0.634441E-08 0.157E-04 0.48 57.1 T 7 -167.8317382 -0.928821E-10 0.139E-04 0.48 64.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.066 sec * total energy : -165.1055027 Eh change -0.1054057E-04 Eh gradient norm : 0.0005034 Eh/α predicted -0.5996912E-05 ( -43.11%) displ. norm : 0.0290338 α lambda -0.3668847E-05 maximum displ.: 0.0133445 α in ANC's #14, #15, #2, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -167.8317363 -0.167832E+03 0.477E-03 0.48 0.0 T 2 -167.8317362 0.354371E-07 0.426E-03 0.48 2.1 T 3 -167.8317363 -0.402840E-07 0.334E-03 0.48 2.7 T 4 -167.8317363 -0.202884E-07 0.116E-03 0.48 7.7 T 5 -167.8317363 -0.194552E-07 0.391E-04 0.48 23.0 T 6 -167.8317363 -0.155097E-08 0.800E-05 0.48 112.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.068 sec * total energy : -165.1055069 Eh change -0.4228796E-05 Eh gradient norm : 0.0003073 Eh/α predicted -0.1835203E-05 ( -56.60%) displ. norm : 0.0872616 α lambda -0.6385104E-05 maximum displ.: 0.0414644 α in ANC's #14, #15, #21, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 98 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0272010 Eh -17.0689 kcal/mol total RMSD : 1.5470471 a0 0.8187 Å total power (kW/mol): -0.7287382 (step) -3.8509 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 18.545 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.613 sec ( 3.306%) ANC generation ... 0 min, 0.060 sec ( 0.322%) coordinate transformation ... 0 min, 0.011 sec ( 0.059%) single point calculation ... 0 min, 17.725 sec ( 95.578%) optimization log ... 0 min, 0.069 sec ( 0.371%) hessian update ... 0 min, 0.008 sec ( 0.046%) rational function ... 0 min, 0.035 sec ( 0.191%) ================ final structure: ================ 124 xtb: 6.5.1 (b24c23e) N -3.51965478695445 -3.57186647325879 1.94495585063986 C -3.10338307149753 -4.41005513338300 0.84264688781322 C -2.70438897487653 -5.78824202294069 1.37124638948949 N -3.55692007159786 -6.17199616444735 2.48658499522363 C -4.90439255686245 -6.52660584487857 2.05960606052348 C -5.85580229393271 -6.29354715929887 3.23198961609576 N -5.55175174477248 -5.00314106309292 3.80576976828761 Mo -3.74125634822923 -4.21737138102456 3.78362509136935 N -2.90282076552455 -5.55814767777662 4.97355198938213 C -2.08830545607397 -6.57729271187708 4.37016050576411 C -2.93497772207739 -7.23782347711916 3.27066344202388 H -1.74429848489977 -7.33432974795405 5.08125775507858 H -1.18924454355179 -6.13520837142740 3.90954277110370 H -3.71727283821434 -7.82860583225339 3.75193749123368 H -2.33412084092749 -7.90599412183929 2.63685349777097 H -6.88782260977144 -6.34656730991063 2.86130151999078 H -5.73780961519765 -7.09721037278197 3.98229369070080 H -5.19893023099146 -5.85531947937045 1.24894561544093 H -4.95617134397227 -7.56491309974417 1.69407635815358 H -2.23897441261612 -3.98842640567514 0.30693724483203 H -3.91802435882342 -4.51469152500626 0.10179353306981 H -1.67744528280468 -5.72778633121028 1.74199259860438 H -2.74047217731595 -6.53573668831162 0.56012674928526 C -3.89186378670173 -1.78660556980901 0.21108994791478 C -3.52004820752952 -2.14984017038111 1.65633493573516 C -2.17006736214424 -1.46301234994881 2.05360781200243 C -0.95243490703119 -2.24837480897607 1.68330796753071 C -0.54526911871146 -3.29672017405271 2.50609262163135 C 0.56736427200410 -4.05248405420435 2.19075325522727 C 1.32214530057077 -3.77002595711606 1.05520169639766 C 2.53923144626500 -4.59537550558626 0.73052494024422 C 3.45453602289775 -4.78790287528826 1.91239272702489 C 3.74250700662865 -3.72683362296475 2.76380203373226 C 4.59765008654300 -3.89593000818190 3.83828443362532 C 5.18810635076831 -5.12684189154435 4.07326737085311 C 4.91256089611636 -6.18787399383220 3.22719319259748 C 4.04827651828692 -6.01951612567041 2.15829319256035 C 0.92613788356979 -2.71623502425811 0.24390273041189 C -0.19749404838432 -1.96517073298191 0.55087756968083 C -7.58262873412476 -5.09109711319335 5.25865213644243 C -6.69109417134006 -4.27753926385927 4.30994827088598 C -7.52798958059879 -3.66196434812776 3.15172474337882 C -8.48912152592670 -2.63106091165530 3.65461989917886 C -9.84913233802623 -2.89851338560476 3.76353682605788 C -10.72084165593435 -1.95071614608337 4.26546831276945 C -10.25847803167027 -0.70582019565263 4.67462286934303 C -11.21881287154252 0.30426996218549 5.24628204141541 C -11.81352523495080 -0.19602764926856 6.53825116002273 C -13.18642694323067 -0.32277132467941 6.69937423623781 C -13.71785365914285 -0.78833882093042 7.89064979876824 C -12.88027834460478 -1.13678115609749 8.93575927950750 C -11.50821231055140 -1.01717025442302 8.78324562335637 C -10.98017556929424 -0.55017244004626 7.59365863324092 C -8.90054120854978 -0.43589280173451 4.56522532720723 C -8.02899252173176 -1.38342490462237 4.06056279098326 C -3.52911673494326 -7.02002864372263 6.90981172614123 C -3.15964849204783 -5.62217284761255 6.38807180227480 C -2.00766318578236 -4.99350978999512 7.24017474066772 C -0.66763994124162 -5.62104141909408 7.02304639874689 C -0.23706843888285 -6.71077874290169 7.77334111439523 C 0.99188104955815 -7.29784812627844 7.53139064860871 C 1.82925679817509 -6.81195056669711 6.53529348705671 C 3.16938031698692 -7.44492733981671 6.28198369798413 C 4.20941710201243 -7.00734629633857 7.28399982642969 C 5.12269767159134 -7.91892031586420 7.79816840812758 C 6.09762758956540 -7.51582935672302 8.69461741102430 C 6.17085141866101 -6.19178483253842 9.09193346142428 C 5.26354419081098 -5.27553534605070 8.58607527230563 C 4.29219656420936 -5.68015390098081 7.68810261234715 C 1.41342549213342 -5.70654432178843 5.80264189037246 C 0.18662374742743 -5.11914640984150 6.04654845183330 H -4.80721651634793 -2.29504303705860 -0.08574876410388 H -3.09893730787757 -2.05002645057177 -0.48419562113503 H -4.06433578423373 -0.71473572659544 0.14498125726110 H -4.28651117242871 -1.70544976996882 2.31024138404905 H -2.14031570246849 -0.47005643826348 1.60127260090973 H -2.19087754538035 -1.35964464321509 3.14189592928749 H -1.13733499945690 -3.51488254400029 3.39646206079761 H 0.87289322816008 -4.86082956194955 2.84108524307831 H 3.10015081953867 -4.10884721559803 -0.07370127936362 H 2.22260190328868 -5.57559198361244 0.36012863414860 H 3.28531579173954 -2.76380659500493 2.58496328791786 H 4.80583233604095 -3.06395032004479 4.49581672180415 H 5.85301647167277 -5.26049164831827 4.91416835222485 H 5.37274970213037 -7.15071826614537 3.40080385867958 H 3.83531376818399 -6.85576955466539 1.50637891735349 H 1.50409976580525 -2.47227049465827 -0.63726474903465 H -0.48350452044594 -1.14493550544556 -0.09318609718054 H -6.96933207478222 -5.54221293603941 6.03640525136716 H -8.31392720192401 -4.43565504748270 5.72571671429984 H -8.11640600910030 -5.87888845067843 4.73164939755869 H -6.27400615207514 -3.43755846537071 4.88263024150829 H -6.81061591030810 -3.20267793966398 2.46168311404254 H -8.06930642722852 -4.45067357518995 2.62531704884652 H -10.23060357776518 -3.86119077396776 3.45253053390232 H -11.77467051210772 -2.17815400475159 4.34610820613124 H -10.69193184484189 1.24412933691021 5.43068818095987 H -12.01963066520651 0.49891930999256 4.52868857820456 H -13.84837054028355 -0.05329316609039 5.88766606869049 H -14.78909504161171 -0.88038562324632 8.00180855219563 H -13.29355390993664 -1.50110586927405 9.86527108005741 H -10.84815058389619 -1.28870560358123 9.59489467538309 H -9.90936946377568 -0.46148865123274 7.47552856186825 H -8.51941130646048 0.52765825028208 4.87553098081776 H -6.97367386577746 -1.15855943253417 3.98163380328834 H -4.29261193190988 -7.46023013925649 6.27109103435972 H -2.66736559423604 -7.68184595275649 6.93901382534971 H -3.92929297785239 -6.93748284275528 7.91792457521880 H -4.03377511401590 -4.97166296768557 6.55132011707011 H -1.96227925744523 -3.93981524711689 6.95201851578574 H -2.29186782058398 -5.06022020345343 8.29249590024267 H -0.86638742040039 -7.09925879223904 8.56207764458921 H 1.30879315763764 -8.14375304886830 8.12629542157267 H 3.51428484717403 -7.16096592513760 5.28315822639223 H 3.07853482548386 -8.53328751749193 6.31429092509603 H 5.07372388226026 -8.95538708556196 7.49302763611607 H 6.80137108469836 -8.23766277753647 9.08457988749136 H 6.93002594823813 -5.87520316813484 9.79268075764871 H 5.31345481837742 -4.24003341430024 8.89214325614092 H 3.58613223593682 -4.96166818064663 7.29758903765532 H 2.06341802441135 -5.30143231533208 5.03800208963848 H -0.12438359757462 -4.25589207713711 5.47385435496871 N -3.42805464413878 -2.79845038309943 4.79268062868050 H -3.32514388555944 -2.01263129513233 5.42749869241765 Bond Distances (Angstroems) --------------------------- N1-C2=1.4460 N1-Mo8=1.9612 N1-C25=1.4510 C2-N1=1.4460 C2-C3=1.5291 C2-H20=1.1009 C2-H21=1.1061 C3-C2=1.5291 C3-N4=1.4554 C3-H22=1.0935 C3-H23=1.1036 N4-C3=1.4554 N4-C5=1.4573 N4-Mo8=2.3531 N4-C11=1.4620 C5-N4=1.4573 C5-C6=1.5277 C5-H18=1.0930 C5-H19=1.1020 C6-C5=1.5277 C6-N7=1.4446 C6-H16=1.0979 C6-H17=1.1058 N7-C6=1.4446 N7-Mo8=1.9738 N7-C41=1.4418 Mo8-N1=1.9612 Mo8-N4=2.3531 Mo8-N7=1.9738 Mo8-N9=1.9790 Mo8-N123=1.7691 N9-Mo8=1.9790 N9-C10=1.4374 N9-C57=1.4391 C10-N9=1.4374 C10-C11=1.5369 C10-H12=1.0941 C10-H13=1.1027 C11-N4=1.4620 C11-C10=1.5369 C11-H14=1.0921 C11-H15=1.0996 H12-C10=1.0941 H13-C10=1.1027 H14-C11=1.0921 H15-C11=1.0996 H16-C6=1.0979 H17-C6=1.1058 H18-C5=1.0930 H19-C5=1.1020 H20-C2=1.1009 H21-C2=1.1061 H22-C3=1.0935 H23-C3=1.1036 C24-C25=1.5359 C24-H72=1.0883 C24-H73=1.0870 C24-H74=1.0877 C25-N1=1.4510 C25-C24=1.5359 C25-C26=1.5659 C25-H75=1.1012 C26-C25=1.5659 C26-C27=1.4955 C26-H76=1.0915 C26-H77=1.0934 C27-C26=1.4955 C27-C28=1.3935 C27-C39=1.3902 C28-C27=1.3935 C28-C29=1.3815 C28-H78=1.0913 C29-C28=1.3815 C29-C30=1.3925 C29-H79=1.0815 C30-C29=1.3925 C30-C31=1.5060 C30-C38=1.3876 C31-C30=1.5060 C31-C32=1.5072 C31-H80=1.0946 C31-H81=1.0947 C32-C31=1.5072 C32-C33=1.3906 C32-C37=1.3892 C33-C32=1.3906 C33-C34=1.3836 C33-H82=1.0809 C34-C33=1.3836 C34-C35=1.3853 C34-H83=1.0807 C35-C34=1.3853 C35-C36=1.3848 C35-H84=1.0803 C36-C35=1.3848 C36-C37=1.3849 C36-H85=1.0812 C37-C32=1.3892 C37-C36=1.3849 C37-H86=1.0815 C38-C30=1.3876 C38-C39=1.3860 C38-H87=1.0817 C39-C27=1.3902 C39-C38=1.3860 C39-H88=1.0814 C40-C41=1.5352 C40-H89=1.0884 C40-H90=1.0875 C40-H91=1.0878 C41-N7=1.4418 C41-C40=1.5352 C41-C42=1.5559 C41-H92=1.0989 C42-C41=1.5559 C42-C43=1.4965 C42-H93=1.0962 C42-H94=1.0919 C43-C42=1.4965 C43-C44=1.3903 C43-C55=1.3904 C44-C43=1.3903 C44-C45=1.3821 C44-H95=1.0812 C45-C44=1.3821 C45-C46=1.3896 C45-H96=1.0811 C46-C45=1.3896 C46-C47=1.5064 C46-C54=1.3888 C47-C46=1.5064 C47-C48=1.5077 C47-H97=1.0931 C47-H98=1.0928 C48-C47=1.5077 C48-C49=1.3881 C48-C53=1.3906 C49-C48=1.3881 C49-C50=1.3850 C49-H99=1.0815 C50-C49=1.3850 C50-C51=1.3839 C50-H100=1.0809 C51-C50=1.3839 C51-C52=1.3857 C51-H101=1.0805 C52-C51=1.3857 C52-C53=1.3828 C52-H102=1.0808 C53-C48=1.3906 C53-C52=1.3828 C53-H103=1.0809 C54-C46=1.3888 C54-C55=1.3828 C54-H104=1.0817 C55-C43=1.3904 C55-C54=1.3828 C55-H105=1.0819 C56-C57=1.5371 C56-H106=1.0884 C56-H107=1.0870 C56-H108=1.0878 C57-N9=1.4391 C57-C56=1.5371 C57-C58=1.5647 C57-H109=1.1018 C58-C57=1.5647 C58-C59=1.4955 C58-H110=1.0933 C58-H111=1.0921 C59-C58=1.4955 C59-C60=1.3914 C59-C71=1.3911 C60-C59=1.3914 C60-C61=1.3833 C60-H112=1.0812 C61-C60=1.3833 C61-C62=1.3891 C61-H113=1.0816 C62-C61=1.3891 C62-C63=1.5036 C62-C70=1.3898 C63-C62=1.5036 C63-C64=1.5090 C63-H114=1.0942 C63-H115=1.0926 C64-C63=1.5090 C64-C65=1.3890 C64-C69=1.3898 C65-C64=1.3890 C65-C66=1.3844 C65-H116=1.0816 C66-C65=1.3844 C66-C67=1.3843 C66-H117=1.0809 C67-C66=1.3843 C67-C68=1.3851 C67-H118=1.0806 C68-C67=1.3851 C68-C69=1.3833 C68-H119=1.0809 C69-C64=1.3898 C69-C68=1.3833 C69-H120=1.0804 C70-C62=1.3898 C70-C71=1.3819 C70-H121=1.0823 C71-C59=1.3911 C71-C70=1.3819 C71-H122=1.0816 H72-C24=1.0883 H73-C24=1.0870 H74-C24=1.0877 H75-C25=1.1012 H76-C26=1.0915 H77-C26=1.0934 H78-C28=1.0913 H79-C29=1.0815 H80-C31=1.0946 H81-C31=1.0947 H82-C33=1.0809 H83-C34=1.0807 H84-C35=1.0803 H85-C36=1.0812 H86-C37=1.0815 H87-C38=1.0817 H88-C39=1.0814 H89-C40=1.0884 H90-C40=1.0875 H91-C40=1.0878 H92-C41=1.0989 H93-C42=1.0962 H94-C42=1.0919 H95-C44=1.0812 H96-C45=1.0811 H97-C47=1.0931 H98-C47=1.0928 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0809 H104-C54=1.0817 H105-C55=1.0819 H106-C56=1.0884 H107-C56=1.0870 H108-C56=1.0878 H109-C57=1.1018 H110-C58=1.0933 H111-C58=1.0921 H112-C60=1.0812 H113-C61=1.0816 H114-C63=1.0942 H115-C63=1.0926 H116-C65=1.0816 H117-C66=1.0809 H118-C67=1.0806 H119-C68=1.0809 H120-C69=1.0804 H121-C70=1.0823 H122-C71=1.0816 N123-Mo8=1.7691 N123-H124=1.0154 H124-N123=1.0154 C H Rav=1.0890 sigma=0.0078 Rmin=1.0803 Rmax=1.1061 63 C C Rav=1.4324 sigma=0.0655 Rmin=1.3815 Rmax=1.5659 54 N H Rav=1.0154 sigma=0.0000 Rmin=1.0154 Rmax=1.0154 1 N C Rav=1.4483 sigma=0.0081 Rmin=1.4374 Rmax=1.4620 9 Mo N Rav=2.0072 sigma=0.1899 Rmin=1.7691 Rmax=2.3531 5 selected bond angles (degree) -------------------- Mo8-N1-C2=123.81 C25-N1-C2=114.62 C25-N1-Mo8=120.60 C3-C2-N1=109.51 H20-C2-N1=112.02 H20-C2-C3=107.97 H21-C2-N1=110.70 H21-C2-C3=109.78 H21-C2-H20=106.77 N4-C3-C2=110.47 H22-C3-C2=108.21 H22-C3-N4=107.75 H23-C3-C2=110.36 H23-C3-N4=111.44 H23-C3-H22=108.50 C5-N4-C3=112.41 Mo8-N4-C3=104.44 Mo8-N4-C5=106.93 C11-N4-C3=110.73 C11-N4-C5=111.91 C11-N4-Mo8=110.08 C6-C5-N4=108.29 H18-C5-N4=108.48 H18-C5-C6=107.92 H19-C5-N4=111.71 H19-C5-C6=111.66 H19-C5-H18=108.66 N7-C6-C5=108.06 H16-C6-C5=108.60 H16-C6-N7=112.03 H17-C6-C5=110.08 H17-C6-N7=110.93 H17-C6-H16=107.12 Mo8-N7-C6=122.97 C41-N7-C6=114.97 C41-N7-Mo8=121.90 N4-Mo8-N1= 75.39 N7-Mo8-N1=104.19 N7-Mo8-N4= 75.37 N9-Mo8-N1=137.63 N9-Mo8-N4= 74.66 N9-Mo8-N7= 96.44 N123-Mo8-N1=104.52 N123-Mo8-N4=165.19 N123-Mo8-N7=118.38 N123-Mo8-N9= 97.21 C10-N9-Mo8=117.91 C57-N9-Mo8=123.06 C57-N9-C10=118.83 C11-C10-N9=107.03 H12-C10-N9=113.32 H12-C10-C11=109.93 H13-C10-N9=110.68 H13-C10-C11=108.82 H13-C10-H12=107.01 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=352.88 C3-C2-N1-C25=161.58 H20-C2-N1-Mo8=233.12 H20-C2-N1-C25= 41.82 H21-C2-N1-Mo8=114.06 H21-C2-N1-C25=282.77 N4-C3-C2-N1= 35.73 N4-C3-C2-H20=157.95 N4-C3-C2-H21=274.00 H22-C3-C2-N1=277.99 H22-C3-C2-H20= 40.22 H22-C3-C2-H21=156.26 H23-C3-C2-N1=159.42 H23-C3-C2-H20=281.64 H23-C3-C2-H21= 37.68 C5-N4-C3-C2= 72.77 C5-N4-C3-H22=190.78 C5-N4-C3-H23=309.71 Mo8-N4-C3-C2=317.21 Mo8-N4-C3-H22= 75.22 Mo8-N4-C3-H23=194.15 C11-N4-C3-C2=198.75 C11-N4-C3-H22=316.77 C11-N4-C3-H23= 75.69 C6-C5-N4-C3=205.38 C6-C5-N4-Mo8=319.42 C6-C5-N4-C11= 80.03 H18-C5-N4-C3=322.26 H18-C5-N4-Mo8= 76.31 H18-C5-N4-C11=196.91 H19-C5-N4-C3= 82.02 H19-C5-N4-Mo8=196.06 H19-C5-N4-C11=316.67 N7-C6-C5-N4= 46.12 N7-C6-C5-H18=288.88 N7-C6-C5-H19=169.52 H16-C6-C5-N4=167.86 H16-C6-C5-H18= 50.61 H16-C6-C5-H19=291.26 H17-C6-C5-N4=284.84 H17-C6-C5-H18=167.59 H17-C6-C5-H19= 48.24 Mo8-N7-C6-C5=329.58 Mo8-N7-C6-H16=209.99 Mo8-N7-C6-H17= 90.34 C41-N7-C6-C5=145.04 C41-N7-C6-H16= 25.45 C41-N7-C6-H17=265.80 N4-Mo8-N1-C2=347.16 N4-Mo8-N1-C25=179.10 N7-Mo8-N1-C2=276.74 N7-Mo8-N1-C25=108.68 N9-Mo8-N1-C2= 33.42 N9-Mo8-N1-C25=225.36 N123-Mo8-N1-C2=151.86 N123-Mo8-N1-C25=343.80 N1-Mo8-N4-C3= 30.36 N1-Mo8-N4-C5=271.03 N1-Mo8-N4-C11=149.27 N7-Mo8-N4-C3=139.63 N7-Mo8-N4-C5= 20.30 N7-Mo8-N4-C11=258.53 N9-Mo8-N4-C3=240.69 N9-Mo8-N4-C5=121.36 N9-Mo8-N4-C11=359.59 N123-Mo8-N4-C3=298.76 N123-Mo8-N4-C5=179.43 N123-Mo8-N4-C11= 57.67 N1-Mo8-N7-C6= 76.63 N1-Mo8-N7-C41=261.48 N4-Mo8-N7-C6= 6.20 N4-Mo8-N7-C41=191.05 N9-Mo8-N7-C6=293.94 N9-Mo8-N7-C41=118.78 N123-Mo8-N7-C6=192.14 N123-Mo8-N7-C41= 16.99 C10-N9-Mo8-N1=343.15 C10-N9-Mo8-N4= 29.61 C10-N9-Mo8-N7=102.48 C10-N9-Mo8-N123=222.24 C57-N9-Mo8-N1=168.40 C57-N9-Mo8-N4=214.87 C57-N9-Mo8-N7=287.73 C57-N9-Mo8-N123= 47.49 C11-C10-N9-Mo8=307.08 C11-C10-N9-C57=122.05 H12-C10-N9-Mo8=185.73 H12-C10-N9-C57= 0.71 H13-C10-N9-Mo8= 65.52 H13-C10-N9-C57=240.49 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 310 : : # atomic orbitals 309 : : # shells 185 : : # electrons 311 : : 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 -167.8317363 -0.167832E+03 0.658E-05 0.48 0.0 T 2 -167.8317363 0.887042E-10 0.114E-04 0.48 78.9 T 3 -167.8317363 -0.151488E-09 0.190E-05 0.48 473.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6672172 -18.1559 ... ... ... ... 150 2.0000 -0.3736970 -10.1688 151 2.0000 -0.3538202 -9.6279 152 2.0000 -0.3344532 -9.1009 153 2.0000 -0.3323279 -9.0431 154 2.0000 -0.3249066 -8.8412 155 2.0000 -0.3124496 -8.5022 156 0.9999 -0.2384076 -6.4874 (HOMO) 157 0.0001 -0.2208374 -6.0093 (LUMO) 158 0.0000 -0.2205448 -6.0013 159 0.0000 -0.2199913 -5.9863 160 0.0000 -0.2185897 -5.9481 161 0.0000 -0.2176249 -5.9219 ... ... ... ... 309 1.6175594 44.0160 ------------------------------------------------------------- HL-Gap 0.0175703 Eh 0.4781 eV Fermi-level -0.2527229 Eh -6.8769 eV SCC (total) 0 d, 0 h, 0 min, 0.126 sec SCC setup ... 0 min, 0.003 sec ( 2.010%) Dispersion ... 0 min, 0.003 sec ( 2.212%) classical contributions ... 0 min, 0.000 sec ( 0.220%) integral evaluation ... 0 min, 0.012 sec ( 9.667%) iterations ... 0 min, 0.040 sec ( 31.340%) molecular gradient ... 0 min, 0.067 sec ( 53.266%) printout ... 0 min, 0.002 sec ( 1.259%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.105506909366 Eh :: :: total w/o Gsasa/hb -165.050419030133 Eh :: :: gradient norm 0.000307189422 Eh/a0 :: :: HOMO-LUMO gap 0.478111312546 eV :: ::.................................................:: :: SCC energy -167.831736308255 Eh :: :: -> isotropic ES 0.096033185055 Eh :: :: -> anisotropic ES 0.031080196310 Eh :: :: -> anisotropic XC 0.105921955773 Eh :: :: -> dispersion -0.173762471671 Eh :: :: -> Gsolv -0.061079343588 Eh :: :: -> Gelec -0.005991464355 Eh :: :: -> Gsasa -0.059611759105 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.719801034244 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 51.38 min estimated wall time 6.42 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -22.43 -3.32 5.54 7.37 8.04 14.28 eigval : 16.81 19.64 21.70 26.01 27.50 28.29 eigval : 30.82 37.58 42.70 48.64 52.21 54.89 eigval : 59.18 63.56 65.95 76.39 85.97 91.61 eigval : 101.16 110.47 126.54 133.24 136.97 145.64 eigval : 150.63 157.07 166.34 173.35 179.61 186.37 eigval : 196.64 201.15 208.05 210.86 211.56 217.89 eigval : 225.83 241.73 247.88 255.82 267.99 271.25 eigval : 277.63 282.64 286.66 294.64 302.77 312.41 eigval : 318.50 322.80 325.49 343.64 349.16 351.77 eigval : 357.87 367.76 368.81 372.58 373.59 377.21 eigval : 380.13 381.42 382.82 385.11 393.43 402.45 eigval : 408.30 416.14 426.74 428.08 432.31 443.53 eigval : 444.34 448.88 453.83 490.86 492.83 493.13 eigval : 518.08 522.33 528.31 543.35 561.44 572.51 eigval : 573.82 576.01 585.34 590.45 591.12 591.47 eigval : 596.73 609.99 611.39 611.86 636.28 644.54 eigval : 648.57 658.66 659.15 662.54 682.63 699.07 eigval : 706.98 738.44 739.78 740.21 758.34 759.54 eigval : 786.46 794.80 803.02 814.22 819.55 826.71 eigval : 830.32 835.82 837.75 841.82 852.62 855.46 eigval : 860.68 868.64 874.64 876.76 878.29 878.58 eigval : 879.72 881.11 881.90 885.29 886.30 896.19 eigval : 898.54 898.91 899.69 901.03 907.20 912.76 eigval : 918.33 919.81 921.83 924.15 926.80 929.34 eigval : 930.30 930.77 931.94 932.65 933.69 934.31 eigval : 935.53 936.73 938.21 959.83 966.25 979.14 eigval : 983.47 985.90 986.73 986.85 987.34 1017.33 eigval : 1019.89 1020.87 1029.70 1033.21 1039.61 1051.73 eigval : 1055.49 1062.22 1068.38 1073.50 1076.24 1084.16 eigval : 1084.41 1085.14 1086.24 1088.49 1093.64 1100.54 eigval : 1116.70 1121.00 1122.19 1128.78 1132.74 1136.13 eigval : 1136.20 1139.41 1150.45 1150.83 1153.53 1156.11 eigval : 1162.97 1174.61 1181.79 1182.22 1182.40 1185.14 eigval : 1192.38 1193.63 1197.91 1198.42 1198.63 1201.90 eigval : 1202.12 1203.04 1207.31 1212.02 1213.18 1214.15 eigval : 1221.13 1222.31 1222.51 1224.27 1225.69 1238.67 eigval : 1244.05 1249.01 1250.01 1254.80 1257.78 1263.41 eigval : 1267.69 1269.77 1273.50 1275.74 1275.87 1288.01 eigval : 1289.90 1292.19 1298.39 1299.90 1300.77 1302.91 eigval : 1304.92 1305.12 1306.01 1309.42 1321.44 1322.24 eigval : 1323.85 1324.47 1325.96 1326.73 1328.92 1330.85 eigval : 1331.11 1331.71 1338.31 1341.87 1355.09 1386.04 eigval : 1393.84 1397.02 1413.99 1419.03 1419.24 1438.46 eigval : 1439.69 1440.12 1451.82 1452.98 1456.78 1458.80 eigval : 1461.56 1462.34 1462.55 1463.37 1467.87 1472.20 eigval : 1478.69 1479.73 1479.82 1485.84 1491.50 1491.91 eigval : 1493.16 1494.91 1499.26 1500.16 1501.24 1501.35 eigval : 1509.70 1513.49 1564.98 1577.63 1580.34 1587.77 eigval : 1589.85 1590.32 1590.75 1601.80 1601.90 1602.35 eigval : 1606.25 1608.43 2769.34 2769.83 2809.90 2829.06 eigval : 2832.70 2838.55 2844.47 2860.55 2868.49 2875.58 eigval : 2890.13 2917.10 2917.80 2935.51 2940.77 2950.56 eigval : 2952.79 2953.30 2957.85 2958.12 2958.60 2965.61 eigval : 2966.30 2969.50 2969.55 2970.58 2971.74 2973.30 eigval : 3018.44 3020.28 3021.36 3024.57 3025.22 3029.21 eigval : 3034.26 3036.06 3039.19 3052.77 3053.23 3054.82 eigval : 3058.50 3058.93 3059.09 3059.26 3060.56 3064.41 eigval : 3064.54 3065.03 3065.07 3066.14 3067.00 3069.57 eigval : 3069.84 3069.87 3070.13 3072.60 3074.99 3075.67 eigval : 3076.53 3079.09 3085.98 3086.81 3087.88 3344.51 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6672172 -18.1559 ... ... ... ... 144 2.0000 -0.3890103 -10.5855 145 2.0000 -0.3863937 -10.5143 146 2.0000 -0.3822370 -10.4012 147 2.0000 -0.3814663 -10.3802 148 2.0000 -0.3812457 -10.3742 149 2.0000 -0.3787509 -10.3063 150 2.0000 -0.3736970 -10.1688 151 2.0000 -0.3538203 -9.6279 152 2.0000 -0.3344533 -9.1009 153 2.0000 -0.3323279 -9.0431 154 2.0000 -0.3249067 -8.8412 155 2.0000 -0.3124496 -8.5022 156 0.9999 -0.2384077 -6.4874 (HOMO) 157 0.0001 -0.2208374 -6.0093 (LUMO) 158 0.0000 -0.2205448 -6.0013 159 0.0000 -0.2199913 -5.9863 160 0.0000 -0.2185897 -5.9481 161 0.0000 -0.2176249 -5.9219 162 0.0000 -0.2167345 -5.8976 163 0.0000 -0.2157463 -5.8708 164 0.0000 -0.2154576 -5.8629 165 -0.2138312 -5.8186 166 -0.2123304 -5.7778 167 -0.2109899 -5.7413 ... ... ... 309 1.6175591 44.0160 ------------------------------------------------------------- HL-Gap 0.0175703 Eh 0.4781 eV Fermi-level -0.2527230 Eh -6.8769 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.288 27.438 7.780 2 6 C 3.809 0.032 20.026 6.370 3 6 C 3.810 0.003 20.529 6.450 4 7 N 3.455 -0.109 23.379 7.181 5 6 C 3.792 0.005 20.507 6.449 6 6 C 3.812 0.032 20.024 6.369 7 7 N 2.676 -0.291 27.494 7.788 8 42 Mo 4.728 0.506 363.619 39.220 9 7 N 2.677 -0.281 27.248 7.753 10 6 C 3.855 0.025 20.117 6.379 11 6 C 3.783 -0.003 20.647 6.473 12 1 H 0.924 0.035 2.510 2.478 13 1 H 0.923 0.031 2.577 2.510 14 1 H 0.924 0.056 2.244 2.343 15 1 H 0.923 0.032 2.556 2.500 16 1 H 0.924 0.027 2.634 2.538 17 1 H 0.922 0.021 2.722 2.580 18 1 H 0.924 0.058 2.223 2.332 19 1 H 0.923 0.028 2.616 2.530 20 1 H 0.923 0.029 2.606 2.524 21 1 H 0.922 0.020 2.737 2.587 22 1 H 0.924 0.060 2.203 2.321 23 1 H 0.923 0.030 2.583 2.513 24 6 C 3.751 -0.108 22.624 6.783 25 6 C 3.878 0.064 19.461 6.272 26 6 C 3.806 -0.077 21.963 6.671 27 6 C 2.967 0.016 27.655 8.626 28 6 C 2.923 -0.040 29.003 8.832 29 6 C 2.923 -0.041 29.021 8.834 30 6 C 2.969 0.008 27.829 8.653 31 6 C 3.813 -0.067 21.773 6.642 32 6 C 2.969 0.016 27.646 8.625 33 6 C 2.924 -0.036 28.889 8.814 34 6 C 2.919 -0.030 28.754 8.793 35 6 C 2.919 -0.033 28.813 8.802 36 6 C 2.919 -0.032 28.799 8.800 37 6 C 2.924 -0.041 29.012 8.833 38 6 C 2.922 -0.045 29.113 8.848 39 6 C 2.921 -0.045 29.124 8.850 40 6 C 3.752 -0.107 22.604 6.780 41 6 C 3.869 0.058 19.572 6.291 42 6 C 3.807 -0.067 21.785 6.644 43 6 C 2.969 0.007 27.856 8.657 44 6 C 2.923 -0.041 29.018 8.834 45 6 C 2.923 -0.041 29.014 8.833 46 6 C 2.972 0.011 27.774 8.644 47 6 C 3.813 -0.068 21.783 6.643 48 6 C 2.972 0.017 27.629 8.622 49 6 C 2.924 -0.040 28.985 8.829 50 6 C 2.919 -0.032 28.810 8.802 51 6 C 2.920 -0.035 28.880 8.813 52 6 C 2.919 -0.032 28.801 8.800 53 6 C 2.925 -0.038 28.938 8.822 54 6 C 2.922 -0.041 29.014 8.833 55 6 C 2.924 -0.041 29.023 8.835 56 6 C 3.751 -0.106 22.592 6.778 57 6 C 3.850 0.063 19.499 6.281 58 6 C 3.805 -0.073 21.892 6.661 59 6 C 2.967 0.014 27.701 8.633 60 6 C 2.923 -0.044 29.089 8.845 61 6 C 2.923 -0.042 29.053 8.839 62 6 C 2.970 0.008 27.832 8.654 63 6 C 3.813 -0.068 21.796 6.645 64 6 C 2.970 0.017 27.620 8.621 65 6 C 2.925 -0.040 29.002 8.832 66 6 C 2.919 -0.033 28.819 8.803 67 6 C 2.920 -0.036 28.897 8.815 68 6 C 2.919 -0.032 28.798 8.800 69 6 C 2.924 -0.037 28.919 8.819 70 6 C 2.922 -0.041 29.010 8.833 71 6 C 2.925 -0.038 28.939 8.822 72 1 H 0.925 0.038 2.482 2.464 73 1 H 0.925 0.043 2.414 2.430 74 1 H 0.925 0.040 2.443 2.444 75 1 H 0.923 0.043 2.411 2.428 76 1 H 0.924 0.041 2.437 2.441 77 1 H 0.924 0.056 2.248 2.344 78 1 H 0.925 0.063 2.164 2.300 79 1 H 0.925 0.025 2.655 2.548 80 1 H 0.924 0.049 2.330 2.387 81 1 H 0.924 0.048 2.346 2.395 82 1 H 0.926 0.028 2.609 2.526 83 1 H 0.926 0.027 2.625 2.534 84 1 H 0.926 0.027 2.632 2.537 85 1 H 0.926 0.028 2.613 2.528 86 1 H 0.925 0.029 2.600 2.522 87 1 H 0.925 0.028 2.619 2.531 88 1 H 0.925 0.029 2.606 2.524 89 1 H 0.925 0.040 2.450 2.448 90 1 H 0.925 0.037 2.489 2.467 91 1 H 0.925 0.037 2.484 2.465 92 1 H 0.923 0.052 2.301 2.372 93 1 H 0.924 0.045 2.381 2.413 94 1 H 0.924 0.035 2.518 2.481 95 1 H 0.926 0.029 2.604 2.524 96 1 H 0.926 0.029 2.602 2.523 97 1 H 0.924 0.047 2.359 2.402 98 1 H 0.924 0.046 2.367 2.406 99 1 H 0.925 0.030 2.593 2.518 100 1 H 0.926 0.029 2.600 2.521 101 1 H 0.926 0.028 2.616 2.529 102 1 H 0.926 0.028 2.611 2.527 103 1 H 0.926 0.029 2.596 2.519 104 1 H 0.925 0.028 2.619 2.531 105 1 H 0.925 0.027 2.631 2.536 106 1 H 0.925 0.038 2.479 2.462 107 1 H 0.925 0.041 2.432 2.439 108 1 H 0.925 0.038 2.481 2.463 109 1 H 0.923 0.051 2.310 2.377 110 1 H 0.924 0.046 2.376 2.410 111 1 H 0.924 0.037 2.486 2.466 112 1 H 0.925 0.029 2.600 2.522 113 1 H 0.925 0.026 2.639 2.540 114 1 H 0.924 0.051 2.311 2.377 115 1 H 0.924 0.044 2.395 2.420 116 1 H 0.925 0.028 2.608 2.526 117 1 H 0.926 0.028 2.614 2.529 118 1 H 0.926 0.027 2.635 2.538 119 1 H 0.926 0.027 2.633 2.537 120 1 H 0.926 0.030 2.587 2.515 121 1 H 0.925 0.024 2.676 2.558 122 1 H 0.925 0.031 2.571 2.507 123 7 N 1.717 -0.548 35.810 8.851 124 1 H 0.860 0.126 1.573 1.965 Mol. C6AA /au·bohr⁶ : 177258.480188 Mol. C8AA /au·bohr⁸ : 4643595.840218 Mol. α(0) /au : 670.076800 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 3.255 -- 2 C 1.012 8 Mo 1.007 25 C 1.005 2 6 C 3.992 -- 1 N 1.012 3 C 0.986 20 H 0.953 21 H 0.950 3 6 C 3.980 -- 4 N 0.987 2 C 0.986 23 H 0.965 22 H 0.953 4 7 N 3.390 -- 3 C 0.987 5 C 0.982 11 C 0.982 8 Mo 0.292 5 6 C 3.979 -- 6 C 0.988 4 N 0.982 19 H 0.966 18 H 0.955 6 6 C 3.987 -- 7 N 1.008 5 C 0.988 16 H 0.960 17 H 0.945 7 7 N 3.250 -- 41 C 1.012 6 C 1.008 8 Mo 0.992 8 42 Mo 6.247 -- 123 N 1.946 1 N 1.007 7 N 0.992 9 N 0.958 4 N 0.292 9 7 N 3.220 -- 10 C 1.018 57 C 1.013 8 Mo 0.958 10 6 C 3.993 -- 9 N 1.018 11 C 0.974 12 H 0.959 13 H 0.937 11 6 C 3.974 -- 4 N 0.982 10 C 0.974 15 H 0.967 14 H 0.960 12 1 H 0.998 -- 10 C 0.959 13 1 H 0.996 -- 10 C 0.937 14 1 H 0.996 -- 11 C 0.960 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.998 -- 6 C 0.960 17 1 H 0.998 -- 6 C 0.945 18 1 H 0.996 -- 5 C 0.955 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.997 -- 2 C 0.953 21 1 H 0.999 -- 2 C 0.950 22 1 H 0.996 -- 3 C 0.953 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.996 -- 25 C 0.996 74 H 0.986 73 H 0.983 72 H 0.982 25 6 C 3.984 -- 1 N 1.005 24 C 0.996 26 C 0.935 75 H 0.931 26 6 C 3.992 -- 27 C 1.022 76 H 0.973 77 H 0.948 25 C 0.935 27 6 C 3.987 -- 39 C 1.407 28 C 1.383 26 C 1.022 30 C 0.104 28 6 C 3.977 -- 29 C 1.456 27 C 1.383 78 H 0.900 38 C 0.105 29 6 C 3.984 -- 28 C 1.456 30 C 1.392 79 H 0.966 39 C 0.103 30 6 C 3.982 -- 38 C 1.419 29 C 1.392 31 C 1.004 27 C 0.104 31 6 C 3.996 -- 30 C 1.004 32 C 1.003 81 H 0.958 80 H 0.957 32 6 C 3.988 -- 37 C 1.415 33 C 1.408 31 C 1.003 35 C 0.110 33 6 C 3.992 -- 34 C 1.449 32 C 1.408 82 H 0.969 36 C 0.111 34 6 C 3.993 -- 33 C 1.449 35 C 1.435 83 H 0.971 37 C 0.110 35 6 C 3.992 -- 36 C 1.439 34 C 1.435 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.441 35 C 1.439 85 H 0.971 33 C 0.111 37 6 C 3.991 -- 36 C 1.441 32 C 1.415 86 H 0.969 34 C 0.110 38 6 C 3.987 -- 39 C 1.436 30 C 1.419 87 H 0.969 28 C 0.105 39 6 C 3.976 -- 38 C 1.436 27 C 1.407 88 H 0.969 29 C 0.103 40 6 C 3.995 -- 41 C 0.992 90 H 0.985 91 H 0.984 89 H 0.982 41 6 C 3.985 -- 7 N 1.012 40 C 0.992 42 C 0.944 92 H 0.924 42 6 C 3.993 -- 43 C 1.020 94 H 0.971 93 H 0.951 41 C 0.944 43 6 C 3.986 -- 44 C 1.403 55 C 1.403 42 C 1.020 46 C 0.104 44 6 C 3.989 -- 45 C 1.453 43 C 1.403 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.453 46 C 1.406 96 H 0.970 55 C 0.109 46 6 C 3.983 -- 54 C 1.409 45 C 1.406 47 C 0.999 43 C 0.104 47 6 C 3.997 -- 46 C 0.999 48 C 0.998 98 H 0.965 97 H 0.962 48 6 C 3.987 -- 49 C 1.418 53 C 1.406 47 C 0.998 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.452 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.451 46 C 1.409 104 H 0.969 44 C 0.105 55 6 C 3.990 -- 54 C 1.451 43 C 1.403 105 H 0.966 45 C 0.109 56 6 C 3.993 -- 57 C 0.989 108 H 0.986 106 H 0.980 107 H 0.979 57 6 C 3.982 -- 9 N 1.013 56 C 0.989 58 C 0.935 109 H 0.924 58 6 C 3.992 -- 59 C 1.024 111 H 0.971 110 H 0.959 57 C 0.935 59 6 C 3.986 -- 60 C 1.401 71 C 1.397 58 C 1.024 62 C 0.104 60 6 C 3.988 -- 61 C 1.451 59 C 1.401 112 H 0.968 70 C 0.105 61 6 C 3.991 -- 60 C 1.451 62 C 1.409 113 H 0.970 71 C 0.108 62 6 C 3.984 -- 61 C 1.409 70 C 1.403 63 C 1.005 59 C 0.104 63 6 C 3.997 -- 62 C 1.005 64 C 0.995 115 H 0.967 114 H 0.951 64 6 C 3.987 -- 65 C 1.414 69 C 1.409 63 C 0.995 67 C 0.110 65 6 C 3.991 -- 66 C 1.443 64 C 1.414 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 65 C 1.443 67 C 1.440 117 H 0.971 69 C 0.111 67 6 C 3.992 -- 66 C 1.440 68 C 1.435 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.449 67 C 1.435 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.449 64 C 1.409 120 H 0.968 66 C 0.111 70 6 C 3.990 -- 71 C 1.454 62 C 1.403 121 H 0.967 60 C 0.105 71 6 C 3.990 -- 70 C 1.454 59 C 1.397 122 H 0.959 61 C 0.108 72 1 H 0.998 -- 24 C 0.982 73 1 H 0.998 -- 24 C 0.983 74 1 H 0.998 -- 24 C 0.986 75 1 H 0.996 -- 25 C 0.931 76 1 H 0.998 -- 26 C 0.973 77 1 H 0.996 -- 26 C 0.948 78 1 H 0.995 -- 28 C 0.900 79 1 H 0.999 -- 29 C 0.966 80 1 H 0.997 -- 31 C 0.957 81 1 H 0.997 -- 31 C 0.958 82 1 H 0.999 -- 33 C 0.969 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.971 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.969 89 1 H 0.998 -- 40 C 0.982 90 1 H 0.998 -- 40 C 0.985 91 1 H 0.998 -- 40 C 0.984 92 1 H 0.997 -- 41 C 0.924 93 1 H 0.997 -- 42 C 0.951 94 1 H 0.998 -- 42 C 0.971 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.998 -- 47 C 0.962 98 1 H 0.997 -- 47 C 0.965 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.966 106 1 H 0.998 -- 56 C 0.980 107 1 H 0.998 -- 56 C 0.979 108 1 H 0.998 -- 56 C 0.986 109 1 H 0.995 -- 57 C 0.924 110 1 H 0.997 -- 58 C 0.959 111 1 H 0.998 -- 58 C 0.971 112 1 H 0.999 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.970 114 1 H 0.997 -- 63 C 0.951 115 1 H 0.997 -- 63 C 0.967 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.967 122 1 H 0.998 -- 71 C 0.959 123 7 N 3.117 -- 8 Mo 1.946 124 H 0.928 124 1 H 0.982 -- 123 N 0.928 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.290 -1.361 -1.543 full: -0.393 -1.827 -1.938 6.843 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -6.171 13.589 40.837 5.789 4.207 -34.666 q+dip: -6.623 18.965 53.441 11.182 3.999 -46.818 full: -8.493 21.334 52.850 10.091 5.883 -44.356 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 879.0812512 center of mass at/Å : -2.7799779 -4.1994092 4.4658304 moments of inertia/u·Å² : 0.7272658E+04 0.2829618E+05 0.3181988E+05 rotational constants/cm⁻¹ : 0.2317947E-02 0.5957564E-03 0.5297830E-03 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4460041 2 6 C 3 6 C 1.5290563 3 6 C 4 7 N 1.4553546 4 7 N 5 6 C 1.4573063 5 6 C 6 6 C 1.5277370 6 6 C 7 7 N 1.4445825 1 7 N 8 42 Mo 1.9612468 7 7 N 8 42 Mo 1.9737828 8 42 Mo 9 7 N 1.9790356 (max) 9 7 N 10 6 C 1.4374190 4 7 N 11 6 C 1.4620464 10 6 C 11 6 C 1.5368959 10 6 C 12 1 H 1.0941231 10 6 C 13 1 H 1.1026867 11 6 C 14 1 H 1.0920780 11 6 C 15 1 H 1.0996346 6 6 C 16 1 H 1.0978556 6 6 C 17 1 H 1.1057817 5 6 C 18 1 H 1.0929540 5 6 C 19 1 H 1.1019869 2 6 C 20 1 H 1.1008897 2 6 C 21 1 H 1.1060982 3 6 C 22 1 H 1.0934904 3 6 C 23 1 H 1.1036148 1 7 N 25 6 C 1.4510208 24 6 C 25 6 C 1.5358775 27 6 C 28 6 C 1.3934802 28 6 C 29 6 C 1.3815105 29 6 C 30 6 C 1.3924635 32 6 C 33 6 C 1.3905731 33 6 C 34 6 C 1.3836098 34 6 C 35 6 C 1.3852798 35 6 C 36 6 C 1.3847586 32 6 C 37 6 C 1.3891963 36 6 C 37 6 C 1.3848752 30 6 C 38 6 C 1.3876252 27 6 C 39 6 C 1.3901580 38 6 C 39 6 C 1.3859582 7 7 N 41 6 C 1.4418029 40 6 C 41 6 C 1.5351709 43 6 C 44 6 C 1.3903322 44 6 C 45 6 C 1.3820754 45 6 C 46 6 C 1.3895877 48 6 C 49 6 C 1.3881225 49 6 C 50 6 C 1.3850290 50 6 C 51 6 C 1.3839070 51 6 C 52 6 C 1.3856885 48 6 C 53 6 C 1.3906026 52 6 C 53 6 C 1.3827608 46 6 C 54 6 C 1.3888201 43 6 C 55 6 C 1.3903612 54 6 C 55 6 C 1.3827866 9 7 N 57 6 C 1.4390714 56 6 C 57 6 C 1.5371144 59 6 C 60 6 C 1.3913525 60 6 C 61 6 C 1.3832960 61 6 C 62 6 C 1.3890661 64 6 C 65 6 C 1.3890350 65 6 C 66 6 C 1.3844103 66 6 C 67 6 C 1.3843107 67 6 C 68 6 C 1.3851398 64 6 C 69 6 C 1.3898171 68 6 C 69 6 C 1.3833248 62 6 C 70 6 C 1.3898264 59 6 C 71 6 C 1.3911196 70 6 C 71 6 C 1.3818718 24 6 C 72 1 H 1.0883440 24 6 C 73 1 H 1.0869891 24 6 C 74 1 H 1.0876682 25 6 C 75 1 H 1.1011549 26 6 C 76 1 H 1.0915374 26 6 C 77 1 H 1.0933843 28 6 C 78 1 H 1.0912813 29 6 C 79 1 H 1.0815278 31 6 C 80 1 H 1.0945868 31 6 C 81 1 H 1.0946562 33 6 C 82 1 H 1.0809387 34 6 C 83 1 H 1.0806845 35 6 C 84 1 H 1.0803159 (min) 36 6 C 85 1 H 1.0811955 37 6 C 86 1 H 1.0815107 38 6 C 87 1 H 1.0816723 39 6 C 88 1 H 1.0813908 40 6 C 89 1 H 1.0883650 40 6 C 90 1 H 1.0874517 40 6 C 91 1 H 1.0877801 41 6 C 92 1 H 1.0988608 42 6 C 93 1 H 1.0962329 42 6 C 94 1 H 1.0918752 44 6 C 95 1 H 1.0811999 45 6 C 96 1 H 1.0811042 47 6 C 97 1 H 1.0931354 47 6 C 98 1 H 1.0927663 49 6 C 99 1 H 1.0815074 50 6 C 100 1 H 1.0809196 51 6 C 101 1 H 1.0805191 52 6 C 102 1 H 1.0808272 53 6 C 103 1 H 1.0809466 54 6 C 104 1 H 1.0816563 55 6 C 105 1 H 1.0818928 56 6 C 106 1 H 1.0884239 56 6 C 107 1 H 1.0869545 56 6 C 108 1 H 1.0877714 57 6 C 109 1 H 1.1017762 58 6 C 110 1 H 1.0933280 58 6 C 111 1 H 1.0920635 60 6 C 112 1 H 1.0812329 61 6 C 113 1 H 1.0816193 63 6 C 114 1 H 1.0941873 63 6 C 115 1 H 1.0926229 65 6 C 116 1 H 1.0815604 66 6 C 117 1 H 1.0809113 67 6 C 118 1 H 1.0805632 68 6 C 119 1 H 1.0809409 69 6 C 120 1 H 1.0803933 70 6 C 121 1 H 1.0822570 71 6 C 122 1 H 1.0816249 8 42 Mo 123 7 N 1.7690748 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0889731 1.1060982 1.0803159 6 C 6 C 42 1.4079520 1.5371144 1.3815105 6 C 7 N 9 1.4482898 1.4620464 1.4374190 7 N 42 Mo 4 1.9207850 1.9790356 1.7690748 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -22.43 -3.32 5.54 7.37 8.04 14.28 eigval : 16.81 19.64 21.70 26.01 27.50 28.29 eigval : 30.82 37.58 42.70 48.64 52.21 54.89 eigval : 59.18 63.56 65.95 76.39 85.97 91.61 eigval : 101.16 110.47 126.54 133.24 136.97 145.64 eigval : 150.63 157.07 166.34 173.35 179.61 186.37 eigval : 196.64 201.15 208.05 210.86 211.56 217.89 eigval : 225.83 241.73 247.88 255.82 267.99 271.25 eigval : 277.63 282.64 286.66 294.64 302.77 312.41 eigval : 318.50 322.80 325.49 343.64 349.16 351.77 eigval : 357.87 367.76 368.81 372.58 373.59 377.21 eigval : 380.13 381.42 382.82 385.11 393.43 402.45 eigval : 408.30 416.14 426.74 428.08 432.31 443.53 eigval : 444.34 448.88 453.83 490.86 492.83 493.13 eigval : 518.08 522.33 528.31 543.35 561.44 572.51 eigval : 573.82 576.01 585.34 590.45 591.12 591.47 eigval : 596.73 609.99 611.39 611.86 636.28 644.54 eigval : 648.57 658.66 659.15 662.54 682.63 699.07 eigval : 706.98 738.44 739.78 740.21 758.34 759.54 eigval : 786.46 794.80 803.02 814.22 819.55 826.71 eigval : 830.32 835.82 837.75 841.82 852.62 855.46 eigval : 860.68 868.64 874.64 876.76 878.29 878.58 eigval : 879.72 881.11 881.90 885.29 886.30 896.19 eigval : 898.54 898.91 899.69 901.03 907.20 912.76 eigval : 918.33 919.81 921.83 924.15 926.80 929.34 eigval : 930.30 930.77 931.94 932.65 933.69 934.31 eigval : 935.53 936.73 938.21 959.83 966.25 979.14 eigval : 983.47 985.90 986.73 986.85 987.34 1017.33 eigval : 1019.89 1020.87 1029.70 1033.21 1039.61 1051.73 eigval : 1055.49 1062.22 1068.38 1073.50 1076.24 1084.16 eigval : 1084.41 1085.14 1086.24 1088.49 1093.64 1100.54 eigval : 1116.70 1121.00 1122.19 1128.78 1132.74 1136.13 eigval : 1136.20 1139.41 1150.45 1150.83 1153.53 1156.11 eigval : 1162.97 1174.61 1181.79 1182.22 1182.40 1185.14 eigval : 1192.38 1193.63 1197.91 1198.42 1198.63 1201.90 eigval : 1202.12 1203.04 1207.31 1212.02 1213.18 1214.15 eigval : 1221.13 1222.31 1222.51 1224.27 1225.69 1238.67 eigval : 1244.05 1249.01 1250.01 1254.80 1257.78 1263.41 eigval : 1267.69 1269.77 1273.50 1275.74 1275.87 1288.01 eigval : 1289.90 1292.19 1298.39 1299.90 1300.77 1302.91 eigval : 1304.92 1305.12 1306.01 1309.42 1321.44 1322.24 eigval : 1323.85 1324.47 1325.96 1326.73 1328.92 1330.85 eigval : 1331.11 1331.71 1338.31 1341.87 1355.09 1386.04 eigval : 1393.84 1397.02 1413.99 1419.03 1419.24 1438.46 eigval : 1439.69 1440.12 1451.82 1452.98 1456.78 1458.80 eigval : 1461.56 1462.34 1462.55 1463.37 1467.87 1472.20 eigval : 1478.69 1479.73 1479.82 1485.84 1491.50 1491.91 eigval : 1493.16 1494.91 1499.26 1500.16 1501.24 1501.35 eigval : 1509.70 1513.49 1564.98 1577.63 1580.34 1587.77 eigval : 1589.85 1590.32 1590.75 1601.80 1601.90 1602.35 eigval : 1606.25 1608.43 2769.34 2769.83 2809.90 2829.06 eigval : 2832.70 2838.55 2844.47 2860.55 2868.49 2875.58 eigval : 2890.13 2917.10 2917.80 2935.51 2940.77 2950.56 eigval : 2952.79 2953.30 2957.85 2958.12 2958.60 2965.61 eigval : 2966.30 2969.50 2969.55 2970.58 2971.74 2973.30 eigval : 3018.44 3020.28 3021.36 3024.57 3025.22 3029.21 eigval : 3034.26 3036.06 3039.19 3052.77 3053.23 3054.82 eigval : 3058.50 3058.93 3059.09 3059.26 3060.56 3064.41 eigval : 3064.54 3065.03 3065.07 3066.14 3067.00 3069.57 eigval : 3069.84 3069.87 3070.13 3072.60 3074.99 3075.67 eigval : 3076.53 3079.09 3085.98 3086.81 3087.88 3344.51 reduced masses (amu) 1: 15.37 2: 17.37 3: 13.53 4: 13.17 5: 20.55 6: 15.91 7: 10.00 8: 17.42 9: 13.71 10: 12.85 11: 12.18 12: 11.97 13: 11.33 14: 12.11 15: 11.83 16: 10.64 17: 13.34 18: 17.38 19: 11.06 20: 11.64 21: 10.86 22: 14.68 23: 12.59 24: 13.70 25: 12.47 26: 10.68 27: 11.48 28: 10.58 29: 11.81 30: 10.93 31: 10.46 32: 12.58 33: 14.20 34: 15.89 35: 13.33 36: 18.35 37: 18.72 38: 14.37 39: 10.91 40: 20.47 41: 15.83 42: 16.31 43: 10.62 44: 10.60 45: 8.25 46: 12.21 47: 10.10 48: 24.46 49: 23.31 50: 14.94 51: 12.15 52: 9.75 53: 5.25 54: 21.20 55: 10.55 56: 11.93 57: 12.08 58: 9.17 59: 11.77 60: 10.66 61: 8.56 62: 11.06 63: 12.92 64: 12.95 65: 12.10 66: 9.58 67: 14.26 68: 8.89 69: 9.03 70: 8.90 71: 8.89 72: 8.47 73: 9.30 74: 8.44 75: 9.02 76: 9.06 77: 9.53 78: 7.74 79: 12.23 80: 9.54 81: 9.50 82: 9.65 83: 10.33 84: 9.72 85: 8.23 86: 9.68 87: 8.23 88: 9.69 89: 10.56 90: 10.30 91: 10.42 92: 10.51 93: 10.48 94: 10.05 95: 10.01 96: 10.30 97: 9.99 98: 9.82 99: 9.90 100: 11.16 101: 11.08 102: 10.83 103: 5.11 104: 11.15 105: 11.17 106: 11.13 107: 9.52 108: 9.92 109: 9.81 110: 10.30 111: 10.19 112: 9.70 113: 10.79 114: 9.80 115: 10.08 116: 5.59 117: 5.23 118: 4.41 119: 6.44 120: 6.91 121: 6.67 122: 7.27 123: 8.73 124: 9.06 125: 8.44 126: 8.57 127: 8.53 128: 9.11 129: 8.03 130: 10.17 131: 17.88 132: 11.12 133: 7.92 134: 4.21 135: 7.15 136: 3.67 137: 3.75 138: 3.94 139: 3.43 140: 3.68 141: 9.28 142: 8.77 143: 9.06 144: 3.96 145: 3.93 146: 3.90 147: 5.30 148: 5.78 149: 6.00 150: 3.19 151: 3.90 152: 5.90 153: 4.25 154: 4.06 155: 3.80 156: 4.35 157: 3.57 158: 4.00 159: 3.98 160: 4.34 161: 3.91 162: 5.76 163: 4.91 164: 4.13 165: 4.76 166: 7.91 167: 7.65 168: 8.63 169: 7.51 170: 7.44 171: 10.73 172: 10.80 173: 10.69 174: 8.29 175: 8.68 176: 8.71 177: 7.37 178: 7.77 179: 7.07 180: 7.31 181: 7.01 182: 7.27 183: 6.47 184: 7.47 185: 6.71 186: 6.78 187: 7.46 188: 6.83 189: 6.84 190: 7.69 191: 7.38 192: 7.23 193: 4.16 194: 4.22 195: 4.37 196: 6.59 197: 6.70 198: 3.42 199: 3.05 200: 3.84 201: 2.81 202: 5.71 203: 2.50 204: 2.59 205: 7.72 206: 8.43 207: 1.30 208: 1.31 209: 1.33 210: 4.58 211: 3.98 212: 4.31 213: 2.53 214: 1.89 215: 1.98 216: 2.08 217: 2.22 218: 2.81 219: 4.28 220: 5.64 221: 5.60 222: 5.44 223: 5.61 224: 6.26 225: 7.42 226: 7.13 227: 7.70 228: 4.07 229: 6.48 230: 6.12 231: 6.55 232: 6.21 233: 6.91 234: 5.33 235: 4.40 236: 5.50 237: 6.22 238: 7.51 239: 6.15 240: 3.47 241: 3.28 242: 3.20 243: 4.18 244: 4.78 245: 4.07 246: 3.75 247: 6.03 248: 6.22 249: 4.23 250: 4.23 251: 5.16 252: 5.15 253: 10.19 254: 9.96 255: 10.12 256: 5.18 257: 5.52 258: 10.64 259: 10.18 260: 8.57 261: 4.34 262: 4.38 263: 4.06 264: 3.10 265: 3.07 266: 3.08 267: 9.25 268: 9.39 269: 9.31 270: 8.58 271: 8.65 272: 8.67 273: 2.23 274: 1.95 275: 2.25 276: 2.27 277: 2.01 278: 2.22 279: 2.12 280: 2.00 281: 2.08 282: 1.87 283: 8.96 284: 8.91 285: 8.76 286: 1.78 287: 2.80 288: 2.06 289: 1.66 290: 7.89 291: 8.93 292: 9.57 293: 2.25 294: 1.65 295: 1.63 296: 1.76 297: 11.49 298: 11.52 299: 11.54 300: 11.48 301: 11.47 302: 11.47 303: 11.46 304: 11.48 305: 11.48 306: 11.48 307: 11.50 308: 11.51 309: 1.80 310: 1.77 311: 1.73 312: 1.72 313: 1.75 314: 1.75 315: 1.72 316: 1.57 317: 1.72 318: 1.74 319: 1.62 320: 1.76 321: 1.83 322: 1.97 323: 1.66 324: 1.85 325: 1.49 326: 1.76 327: 1.73 328: 1.97 329: 1.85 330: 1.71 331: 1.61 332: 1.51 333: 1.61 334: 1.69 335: 1.72 336: 1.71 337: 1.86 338: 1.88 339: 1.86 340: 1.80 341: 1.82 342: 1.77 343: 1.45 344: 1.50 345: 1.50 346: 1.78 347: 1.78 348: 1.78 349: 1.77 350: 1.77 351: 1.78 352: 1.77 353: 1.78 354: 1.77 355: 1.82 356: 1.81 357: 1.82 358: 1.86 359: 1.77 360: 1.86 361: 1.83 362: 1.84 363: 1.85 364: 1.88 365: 1.88 366: 1.87 367: 1.86 368: 1.86 369: 1.92 370: 1.91 371: 1.92 372: 1.94 IR intensities (km·mol⁻¹) 1: 0.15 2: 0.01 3: 0.10 4: 0.02 5: 0.03 6: 0.05 7: 0.03 8: 0.26 9: 0.01 10: 0.04 11: 0.12 12: 0.06 13: 0.09 14: 0.47 15: 0.02 16: 0.04 17: 0.12 18: 0.49 19: 0.26 20: 0.28 21: 0.18 22: 0.30 23: 0.24 24: 0.14 25: 0.19 26: 0.19 27: 0.03 28: 0.23 29: 0.31 30: 0.71 31: 0.28 32: 0.08 33: 3.70 34: 5.45 35: 0.16 36: 2.86 37: 4.98 38: 0.48 39: 10.09 40: 3.94 41: 1.51 42: 7.78 43: 3.25 44: 0.39 45: 1.92 46: 0.10 47: 0.07 48: 10.71 49: 8.08 50: 4.92 51: 2.97 52: 3.26 53: 6.22 54: 21.51 55: 6.33 56: 7.13 57: 10.56 58: 1.10 59: 7.21 60: 2.40 61: 0.44 62: 4.42 63: 12.52 64: 15.70 65: 17.16 66: 3.73 67: 20.82 68: 0.28 69: 4.70 70: 0.16 71: 0.33 72: 1.65 73: 7.84 74: 0.66 75: 1.54 76: 0.86 77: 8.19 78: 7.19 79: 21.52 80: 11.44 81: 5.78 82: 9.08 83: 11.64 84: 11.67 85: 16.49 86: 0.96 87: 44.16 88: 10.95 89: 0.42 90: 1.29 91: 21.48 92: 6.60 93: 11.14 94: 12.67 95: 6.09 96: 6.94 97: 1.11 98: 4.49 99: 19.33 100: 0.29 101: 0.70 102: 3.66 103: 66.52 104: 0.98 105: 0.06 106: 0.02 107: 10.67 108: 7.21 109: 2.74 110: 1.72 111: 1.03 112: 2.58 113: 0.46 114: 10.20 115: 2.00 116: 25.85 117: 6.04 118: 20.83 119: 23.32 120: 2.03 121: 10.13 122: 14.29 123: 1.41 124: 13.47 125: 9.46 126: 4.32 127: 12.31 128: 2.26 129: 20.57 130: 11.47 131: 99.62 132: 76.43 133: 31.73 134: 2.45 135: 11.68 136: 1.22 137: 1.24 138: 2.01 139: 0.01 140: 0.10 141: 4.41 142: 6.60 143: 1.31 144: 3.07 145: 1.25 146: 2.35 147: 6.88 148: 18.01 149: 12.67 150: 4.15 151: 1.91 152: 4.40 153: 0.61 154: 4.23 155: 0.94 156: 4.21 157: 2.01 158: 0.51 159: 2.20 160: 1.47 161: 0.44 162: 5.18 163: 0.77 164: 1.55 165: 6.42 166: 13.91 167: 39.97 168: 80.02 169: 49.06 170: 14.94 171: 4.33 172: 1.65 173: 0.62 174: 9.51 175: 2.81 176: 4.56 177: 11.23 178: 3.04 179: 33.64 180: 14.00 181: 28.60 182: 20.05 183: 6.52 184: 61.29 185: 33.26 186: 0.29 187: 15.28 188: 1.43 189: 1.11 190: 35.75 191: 62.21 192: 18.99 193: 0.78 194: 0.78 195: 0.56 196: 40.55 197: 20.37 198: 8.10 199: 0.21 200: 3.32 201: 16.71 202: 65.89 203: 19.80 204: 14.84 205: 6.95 206: 83.82 207: 0.11 208: 0.06 209: 0.13 210: 60.89 211: 30.68 212: 39.54 213: 14.47 214: 0.68 215: 6.32 216: 6.03 217: 14.00 218: 37.28 219: 11.65 220: 69.40 221: 13.98 222: 7.88 223: 32.77 224: 7.96 225: 63.51 226: 15.10 227: 18.65 228: 18.44 229: 45.23 230: 32.95 231: 25.78 232: 6.93 233: 20.85 234: 3.16 235: 8.51 236: 38.18 237: 5.00 238: 3.95 239: 4.24 240: 3.39 241: 1.30 242: 0.65 243: 47.54 244: 11.75 245: 35.75 246: 26.80 247: 10.93 248: 19.68 249: 17.33 250: 13.77 251: 3.28 252: 17.70 253: 3.94 254: 1.48 255: 4.01 256: 11.32 257: 4.78 258: 10.33 259: 7.53 260: 6.12 261: 19.49 262: 11.89 263: 10.29 264: 1.82 265: 3.15 266: 3.57 267: 2.51 268: 3.98 269: 1.41 270: 3.81 271: 1.77 272: 1.69 273: 1.56 274: 1.80 275: 1.84 276: 1.94 277: 1.41 278: 0.64 279: 3.01 280: 3.22 281: 1.56 282: 2.15 283: 1.42 284: 8.93 285: 12.06 286: 6.79 287: 3.79 288: 1.46 289: 1.08 290: 25.67 291: 48.74 292: 36.14 293: 7.95 294: 1.11 295: 0.53 296: 3.53 297: 42.80 298: 0.55 299: 1.35 300: 2.03 301: 0.13 302: 0.47 303: 23.35 304: 14.48 305: 5.84 306: 13.19 307: 56.30 308: 33.37 309:128.36 310: 99.02 311: 45.84 312: 91.66 313: 87.76 314: 48.34 315:175.14 316:141.20 317:142.76 318: 43.81 319:161.45 320: 68.95 321: 7.39 322: 29.83 323: 81.63 324: 13.23 325: 90.12 326: 14.44 327: 20.93 328: 42.07 329: 37.94 330: 44.50 331: 86.16 332: 59.80 333: 75.62 334: 73.52 335: 53.82 336: 70.60 337: 54.94 338: 44.39 339: 55.09 340: 56.43 341: 60.12 342: 55.28 343: 51.11 344: 43.73 345: 39.15 346: 29.93 347: 28.35 348: 44.20 349: 51.49 350: 19.17 351: 25.39 352: 29.24 353: 50.98 354: 2.30 355:100.24 356: 40.72 357: 54.77 358:249.92 359: 12.01 360: 37.97 361: 81.91 362:182.35 363: 41.58 364: 36.81 365: 78.10 366:132.80 367:156.52 368:125.74 369: 58.66 370: 36.68 371: 70.99 372: 43.89 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 2 3.3249229032626348 ................................................... : SETUP : :.................................................: : # frequencies 365 : : # imaginary freq. 1 : : 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 3.32 -3.04085 ( 0.00%) -1.85947 (100.00%) -1.85949 2 5.54 -2.73829 ( 0.02%) -1.70821 ( 99.98%) -1.70837 3 7.37 -2.56931 ( 0.05%) -1.62373 ( 99.95%) -1.62417 4 8.04 -2.51783 ( 0.07%) -1.59799 ( 99.93%) -1.59860 5 14.28 -2.17756 ( 0.66%) -1.42782 ( 99.34%) -1.43277 6 16.81 -2.08093 ( 1.26%) -1.37949 ( 98.74%) -1.38833 7 19.64 -1.98887 ( 2.32%) -1.33343 ( 97.68%) -1.34866 8 21.70 -1.92965 ( 3.43%) -1.30380 ( 96.57%) -1.32524 9 26.01 -1.82251 ( 6.82%) -1.25017 ( 93.18%) -1.28921 10 27.50 -1.78960 ( 8.38%) -1.23369 ( 91.62%) -1.28027 11 28.29 -1.77277 ( 9.29%) -1.22526 ( 90.71%) -1.27615 12 30.82 -1.72207 ( 12.62%) -1.19987 ( 87.38%) -1.26576 13 37.58 -1.60492 ( 24.18%) -1.14117 ( 75.82%) -1.25332 14 42.70 -1.52948 ( 34.71%) -1.10333 ( 65.29%) -1.25126 15 48.64 -1.45253 ( 47.25%) -1.06470 ( 52.75%) -1.24795 16 52.21 -1.41077 ( 54.32%) -1.04372 ( 45.68%) -1.24310 17 54.89 -1.38127 ( 59.23%) -1.02888 ( 40.77%) -1.23761 18 59.18 -1.33698 ( 66.25%) -1.00660 ( 33.75%) -1.22548 19 63.56 -1.29502 ( 72.31%) -0.98546 ( 27.69%) -1.20930 20 65.95 -1.27336 ( 75.16%) -0.97455 ( 24.84%) -1.19914 21 76.39 -1.18710 ( 84.49%) -0.93099 ( 15.51%) -1.14738 22 85.97 -1.11802 ( 89.73%) -0.89601 ( 10.27%) -1.09522 23 91.61 -1.08089 ( 91.85%) -0.87716 ( 8.15%) -1.06429 24 101.16 -1.02320 ( 94.37%) -0.84779 ( 5.63%) -1.01332 25 110.47 -0.97214 ( 95.97%) -0.82170 ( 4.03%) -0.96608 26 126.54 -0.89384 ( 97.62%) -0.78148 ( 2.38%) -0.89117 27 133.24 -0.86426 ( 98.06%) -0.76620 ( 1.94%) -0.86236 28 136.97 -0.84848 ( 98.26%) -0.75802 ( 1.74%) -0.84690 29 145.64 -0.81346 ( 98.63%) -0.73983 ( 1.37%) -0.81246 30 150.63 -0.79435 ( 98.80%) -0.72985 ( 1.20%) -0.79358 31 157.07 -0.77064 ( 98.98%) -0.71744 ( 1.02%) -0.77010 32 166.34 -0.73836 ( 99.19%) -0.70047 ( 0.81%) -0.73805 33 173.35 -0.71522 ( 99.31%) -0.68824 ( 0.69%) -0.71504 34 179.61 -0.69543 ( 99.40%) -0.67773 ( 0.60%) -0.69533 35 186.37 -0.67489 ( 99.48%) -0.66677 ( 0.52%) -0.67485 36 196.64 -0.64529 ( 99.58%) -0.65089 ( 0.42%) -0.64532 37 201.15 -0.63285 ( 99.62%) -0.64418 ( 0.38%) -0.63289 38 208.05 -0.61439 ( 99.67%) -0.63418 ( 0.33%) -0.61446 39 210.86 -0.60709 ( 99.68%) -0.63020 ( 0.32%) -0.60716 40 211.56 -0.60530 ( 99.69%) -0.62923 ( 0.31%) -0.60538 41 217.89 -0.58932 ( 99.72%) -0.62050 ( 0.28%) -0.58941 42 225.83 -0.57001 ( 99.76%) -0.60989 ( 0.24%) -0.57011 43 241.73 -0.53372 ( 99.82%) -0.58973 ( 0.18%) -0.53382 44 247.88 -0.52045 ( 99.83%) -0.58229 ( 0.17%) -0.52055 45 255.82 -0.50392 ( 99.85%) -0.57295 ( 0.15%) -0.50402 46 267.99 -0.47976 ( 99.88%) -0.55918 ( 0.12%) -0.47985 47 271.25 -0.47352 ( 99.88%) -0.55559 ( 0.12%) -0.47362 48 277.63 -0.46161 ( 99.89%) -0.54871 ( 0.11%) -0.46170 49 282.64 -0.45248 ( 99.90%) -0.54341 ( 0.10%) -0.45257 50 286.66 -0.44532 ( 99.91%) -0.53923 ( 0.09%) -0.44540 51 294.64 -0.43147 ( 99.92%) -0.53109 ( 0.08%) -0.43155 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.348E+31 34502.974 207.113 221.025 ROT 0.195E+09 888.752 2.981 40.920 INT 0.680E+39 35391.727 210.094 261.945 TR 0.252E+29 1481.254 4.968 46.176 TOT 36872.9807 215.0623 308.1212 1289.1790 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.587608E-01 0.109073E+01 0.146398E+00 0.944329E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.161178379243 Eh :: ::.................................................:: :: total energy -165.105506909091 Eh :: :: zero point energy 1.031966012267 Eh :: :: G(RRHO) w/o ZPVE -0.087637482418 Eh :: :: G(RRHO) contrib. 0.944328529848 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.105506909091 Eh | | TOTAL ENTHALPY -164.014780061744 Eh | | TOTAL FREE ENERGY -164.161178379243 Eh | | GRADIENT NORM 0.000307150059 Eh/α | | HOMO-LUMO GAP 0.478113355168 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:07.772 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 8.294 sec * cpu-time: 0 d, 0 h, 8 min, 47.174 sec * ratio c/w: 7.719 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.138 sec * cpu-time: 0 d, 0 h, 0 min, 1.104 sec * ratio c/w: 7.979 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 18.689 sec * cpu-time: 0 d, 0 h, 2 min, 29.392 sec * ratio c/w: 7.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 49.141 sec * cpu-time: 0 d, 0 h, 6 min, 15.028 sec * ratio c/w: 7.632 speedup