----------------------------------------------------------- | ===================== | | 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 09:47:59.468 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node305 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 310 : : 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 -167.3778076 -0.167378E+03 0.422E-05 2.34 0.0 T 2 -167.3778076 0.380282E-10 0.479E-05 2.34 187.3 T 3 -167.3778076 -0.828777E-10 0.206E-05 2.34 435.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7150970 -19.4588 ... ... ... ... 149 2.0000 -0.4027705 -10.9599 150 2.0000 -0.4006259 -10.9016 151 2.0000 -0.3970981 -10.8056 152 2.0000 -0.3966783 -10.7942 153 2.0000 -0.3948934 -10.7456 154 2.0000 -0.3923410 -10.6761 155 2.0000 -0.3778207 -10.2810 (HOMO) 156 -0.2918274 -7.9410 (LUMO) 157 -0.2890080 -7.8643 158 -0.2390849 -6.5058 159 -0.2382264 -6.4825 160 -0.2365102 -6.4358 ... ... ... 309 1.4375667 39.1182 ------------------------------------------------------------- HL-Gap 0.0859933 Eh 2.3400 eV Fermi-level -0.3348241 Eh -9.1110 eV SCC (total) 0 d, 0 h, 0 min, 0.196 sec SCC setup ... 0 min, 0.005 sec ( 2.399%) Dispersion ... 0 min, 0.005 sec ( 2.647%) classical contributions ... 0 min, 0.000 sec ( 0.240%) integral evaluation ... 0 min, 0.019 sec ( 9.432%) iterations ... 0 min, 0.062 sec ( 31.608%) molecular gradient ... 0 min, 0.103 sec ( 52.639%) printout ... 0 min, 0.002 sec ( 1.015%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -164.821132929817 Eh :: :: total w/o Gsasa/hb -164.764435212745 Eh :: :: gradient norm 0.078323521068 Eh/a0 :: :: HOMO-LUMO gap 2.339995907628 eV :: ::.................................................:: :: SCC energy -167.377807580068 Eh :: :: -> isotropic ES 0.122423960904 Eh :: :: -> anisotropic ES 0.015690273003 Eh :: :: -> anisotropic XC 0.111730318557 Eh :: :: -> dispersion -0.165883126884 Eh :: :: -> Gsolv -0.100333907767 Eh :: :: -> Gelec -0.043636190696 Eh :: :: -> Gsasa -0.061221596943 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.550528098518 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000693762 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 1.0017470369166918E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010026 0.010047 0.010109 0.010156 0.010207 0.010249 0.010283 0.010391 0.010409 0.010443 0.010524 Highest eigenvalues 1.931336 1.932331 1.932395 1.945846 1.947739 1.948300 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.3778076 -0.167378E+03 0.223E-05 2.34 0.0 T 2 -167.3778076 0.135003E-10 0.461E-05 2.34 194.9 T 3 -167.3778076 -0.201794E-10 0.567E-06 2.34 1584.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.103 sec * total energy : -164.8211329 Eh change -0.7474910E-11 Eh gradient norm : 0.0783235 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3599458 α lambda -0.1942221E-01 maximum displ.: 0.0865271 α in ANC's #218, #220, #211, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.5132938 -0.167513E+03 0.121E-01 2.44 0.0 T 2 -167.5130192 0.274547E-03 0.102E-01 2.39 1.0 T 3 -167.5131614 -0.142235E-03 0.790E-02 2.43 1.0 T 4 -167.5134800 -0.318555E-03 0.759E-02 2.42 1.0 T 5 -167.5135239 -0.438776E-04 0.919E-03 2.42 1.0 T 6 -167.5135270 -0.316083E-05 0.651E-03 2.41 1.4 T 7 -167.5135276 -0.577766E-06 0.355E-03 2.41 2.5 T 8 -167.5135277 -0.538027E-07 0.148E-03 2.41 6.1 T 9 -167.5135277 -0.310347E-07 0.600E-04 2.41 15.0 T 10 -167.5135277 -0.355510E-08 0.271E-04 2.41 33.1 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.103 sec * total energy : -164.8340611 Eh change -0.1292818E-01 Eh gradient norm : 0.0263271 Eh/α predicted -0.1097021E-01 ( -15.14%) displ. norm : 0.3415640 α lambda -0.4722883E-02 maximum displ.: 0.0866169 α in ANC's #54, #39, #87, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.5754264 -0.167575E+03 0.738E-02 2.47 0.0 T 2 -167.5753439 0.824326E-04 0.625E-02 2.43 1.0 T 3 -167.5754059 -0.619634E-04 0.449E-02 2.46 1.0 T 4 -167.5754910 -0.851545E-04 0.407E-02 2.45 1.0 T 5 -167.5755059 -0.149057E-04 0.671E-03 2.45 1.3 T 6 -167.5755068 -0.890761E-06 0.557E-03 2.45 1.6 T 7 -167.5755071 -0.298729E-06 0.337E-03 2.45 2.7 T 8 -167.5755072 -0.973178E-07 0.840E-04 2.45 10.7 T 9 -167.5755072 -0.123953E-07 0.412E-04 2.45 21.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.103 sec * total energy : -164.8369204 Eh change -0.2859284E-02 Eh gradient norm : 0.0069102 Eh/α predicted -0.2638807E-02 ( -7.71%) displ. norm : 0.2700223 α lambda -0.1000656E-02 maximum displ.: 0.0747640 α in ANC's #23, #18, #44, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.5835271 -0.167584E+03 0.453E-02 2.46 0.0 T 2 -167.5834849 0.422246E-04 0.503E-02 2.47 1.0 T 3 -167.5835547 -0.698352E-04 0.312E-02 2.47 1.0 T 4 -167.5835539 0.807884E-06 0.163E-02 2.47 1.0 T 5 -167.5835601 -0.618862E-05 0.976E-03 2.46 1.0 T 6 -167.5835623 -0.216218E-05 0.166E-03 2.47 5.4 T 7 -167.5835623 -0.401954E-08 0.104E-03 2.47 8.6 T 8 -167.5835623 -0.835121E-08 0.355E-04 2.47 25.3 T 9 -167.5835623 0.304965E-10 0.263E-04 2.47 34.1 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.103 sec * total energy : -164.8376327 Eh change -0.7122764E-03 Eh gradient norm : 0.0052260 Eh/α predicted -0.5368129E-03 ( -24.63%) displ. norm : 0.4062093 α lambda -0.9368621E-03 maximum displ.: 0.1255634 α in ANC's #23, #6, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.5834095 -0.167583E+03 0.572E-02 2.46 0.0 T 2 -167.5833866 0.228589E-04 0.431E-02 2.47 1.0 T 3 -167.5833733 0.132890E-04 0.577E-02 2.47 1.0 T 4 -167.5834319 -0.585274E-04 0.187E-02 2.47 1.0 T 5 -167.5834420 -0.101874E-04 0.110E-02 2.47 1.0 T 6 -167.5834451 -0.303832E-05 0.173E-03 2.47 5.2 T 7 -167.5834451 -0.118530E-07 0.118E-03 2.47 7.6 T 8 -167.5834451 -0.110795E-07 0.472E-04 2.47 19.0 T 9 -167.5834451 -0.168825E-08 0.300E-04 2.47 29.9 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.103 sec * total energy : -164.8380247 Eh change -0.3920548E-03 Eh gradient norm : 0.0078724 Eh/α predicted -0.5457470E-03 ( 39.20%) displ. norm : 0.3354692 α lambda -0.8233252E-03 maximum displ.: 0.1113212 α in ANC's #23, #18, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.5797352 -0.167580E+03 0.522E-02 2.46 0.0 T 2 -167.5797443 -0.913332E-05 0.386E-02 2.46 1.0 T 3 -167.5797497 -0.542867E-05 0.336E-02 2.46 1.0 T 4 -167.5797556 -0.584016E-05 0.163E-02 2.46 1.0 T 5 -167.5797569 -0.134701E-05 0.103E-02 2.46 1.0 T 6 -167.5797576 -0.724342E-06 0.105E-03 2.46 8.6 T 7 -167.5797576 -0.722991E-08 0.112E-03 2.46 8.0 T 8 -167.5797576 -0.477081E-08 0.388E-04 2.46 23.1 T 9 -167.5797576 -0.913275E-09 0.187E-04 2.46 48.1 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.103 sec * total energy : -164.8384651 Eh change -0.4403586E-03 Eh gradient norm : 0.0059140 Eh/α predicted -0.4579917E-03 ( 4.00%) displ. norm : 0.2186432 α lambda -0.3563290E-03 maximum displ.: 0.0821501 α in ANC's #6, #22, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.5796004 -0.167580E+03 0.244E-02 2.46 0.0 T 2 -167.5795999 0.510533E-06 0.224E-02 2.46 1.0 T 3 -167.5796016 -0.171411E-05 0.146E-02 2.46 1.0 T 4 -167.5796021 -0.459832E-06 0.720E-03 2.46 1.2 T 5 -167.5796024 -0.324704E-06 0.251E-03 2.46 3.6 T 6 -167.5796025 -0.474190E-07 0.115E-03 2.46 7.8 T 7 -167.5796025 -0.172439E-07 0.547E-04 2.46 16.4 T 8 -167.5796025 -0.337440E-08 0.214E-04 2.46 42.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.103 sec * total energy : -164.8387692 Eh change -0.3040966E-03 Eh gradient norm : 0.0039011 Eh/α predicted -0.1866822E-03 ( -38.61%) displ. norm : 0.4916508 α lambda -0.6209384E-03 maximum displ.: 0.1913547 α in ANC's #6, #22, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.5811357 -0.167581E+03 0.488E-02 2.44 0.0 T 2 -167.5811334 0.233282E-05 0.488E-02 2.44 1.0 T 3 -167.5811419 -0.856867E-05 0.258E-02 2.44 1.0 T 4 -167.5811427 -0.786044E-06 0.756E-03 2.44 1.2 T 5 -167.5811435 -0.830440E-06 0.368E-03 2.44 2.4 T 6 -167.5811437 -0.109974E-06 0.142E-03 2.44 6.3 T 7 -167.5811437 -0.975805E-08 0.875E-04 2.44 10.3 T 8 -167.5811437 -0.220240E-08 0.513E-04 2.44 17.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.103 sec * total energy : -164.8392137 Eh change -0.4445121E-03 Eh gradient norm : 0.0027977 Eh/α predicted -0.3855191E-03 ( -13.27%) displ. norm : 0.4665188 α lambda -0.3310316E-03 maximum displ.: 0.1890903 α in ANC's #6, #22, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.5820926 -0.167582E+03 0.366E-02 2.44 0.0 T 2 -167.5820876 0.496973E-05 0.378E-02 2.44 1.0 T 3 -167.5820963 -0.870603E-05 0.202E-02 2.44 1.0 T 4 -167.5820970 -0.653482E-06 0.161E-02 2.44 1.0 T 5 -167.5820980 -0.107101E-05 0.396E-03 2.44 2.3 T 6 -167.5820982 -0.150636E-06 0.148E-03 2.44 6.1 T 7 -167.5820982 -0.339713E-07 0.716E-04 2.44 12.5 T 8 -167.5820982 -0.404219E-08 0.263E-04 2.44 34.2 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.103 sec * total energy : -164.8394797 Eh change -0.2659920E-03 Eh gradient norm : 0.0035454 Eh/α predicted -0.2015407E-03 ( -24.23%) displ. norm : 0.5016157 α lambda -0.3391805E-03 maximum displ.: 0.2129945 α in ANC's #6, #22, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.5840368 -0.167584E+03 0.363E-02 2.43 0.0 T 2 -167.5840325 0.433670E-05 0.384E-02 2.43 1.0 T 3 -167.5840402 -0.774170E-05 0.190E-02 2.43 1.0 T 4 -167.5840402 -0.374498E-07 0.152E-02 2.43 1.0 T 5 -167.5840413 -0.109528E-05 0.341E-03 2.43 2.6 T 6 -167.5840415 -0.150129E-06 0.901E-04 2.43 10.0 T 7 -167.5840415 -0.125326E-07 0.670E-04 2.43 13.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8397617 Eh change -0.2820645E-03 Eh gradient norm : 0.0033413 Eh/α predicted -0.2122625E-03 ( -24.75%) displ. norm : 0.5447802 α lambda -0.3646996E-03 maximum displ.: 0.2406875 α in ANC's #6, #22, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.5855677 -0.167586E+03 0.398E-02 2.42 0.0 T 2 -167.5855630 0.469759E-05 0.414E-02 2.42 1.0 T 3 -167.5855713 -0.832684E-05 0.212E-02 2.42 1.0 T 4 -167.5855714 -0.146075E-06 0.165E-02 2.42 1.0 T 5 -167.5855726 -0.116335E-05 0.438E-03 2.42 2.1 T 6 -167.5855729 -0.262972E-06 0.709E-04 2.42 12.7 T 7 -167.5855729 -0.430131E-08 0.696E-04 2.42 12.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.103 sec * total energy : -164.8400531 Eh change -0.2913508E-03 Eh gradient norm : 0.0028074 Eh/α predicted -0.2364696E-03 ( -18.84%) displ. norm : 0.5056651 α lambda -0.2686563E-03 maximum displ.: 0.2323425 α in ANC's #6, #22, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.5858470 -0.167586E+03 0.375E-02 2.41 0.0 T 2 -167.5858444 0.260209E-05 0.377E-02 2.42 1.0 T 3 -167.5858497 -0.530498E-05 0.202E-02 2.42 1.0 T 4 -167.5858499 -0.195440E-06 0.105E-02 2.41 1.0 T 5 -167.5858506 -0.753593E-06 0.379E-03 2.42 2.4 T 6 -167.5858508 -0.178984E-06 0.514E-04 2.42 17.5 T 7 -167.5858508 -0.675072E-09 0.590E-04 2.42 15.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8402552 Eh change -0.2021426E-03 Eh gradient norm : 0.0024569 Eh/α predicted -0.1686802E-03 ( -16.55%) displ. norm : 0.3947188 α lambda -0.1545596E-03 maximum displ.: 0.1892222 α in ANC's #6, #1, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.5858321 -0.167586E+03 0.292E-02 2.41 0.0 T 2 -167.5858306 0.151193E-05 0.291E-02 2.41 1.0 T 3 -167.5858339 -0.329572E-05 0.158E-02 2.41 1.0 T 4 -167.5858340 -0.817921E-07 0.557E-03 2.41 1.6 T 5 -167.5858345 -0.516572E-06 0.234E-03 2.41 3.8 T 6 -167.5858346 -0.608385E-07 0.432E-04 2.41 20.8 T 7 -167.5858346 -0.925610E-09 0.388E-04 2.41 23.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.103 sec * total energy : -164.8403764 Eh change -0.1211733E-03 Eh gradient norm : 0.0020063 Eh/α predicted -0.8932097E-04 ( -26.29%) displ. norm : 0.3424362 α lambda -0.1286773E-03 maximum displ.: 0.1686831 α in ANC's #6, #1, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.5860500 -0.167586E+03 0.270E-02 2.40 0.0 T 2 -167.5860483 0.161530E-05 0.269E-02 2.40 1.0 T 3 -167.5860516 -0.325696E-05 0.152E-02 2.40 1.0 T 4 -167.5860515 0.911713E-07 0.841E-03 2.40 1.1 T 5 -167.5860522 -0.695670E-06 0.208E-03 2.40 4.3 T 6 -167.5860523 -0.575116E-07 0.459E-04 2.40 19.6 T 7 -167.5860523 0.116344E-08 0.315E-04 2.40 28.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8404795 Eh change -0.1031111E-03 Eh gradient norm : 0.0016230 Eh/α predicted -0.7188427E-04 ( -30.28%) displ. norm : 0.5032255 α lambda -0.1263174E-03 maximum displ.: 0.2479183 α in ANC's #6, #9, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.5858714 -0.167586E+03 0.441E-02 2.38 0.0 T 2 -167.5858665 0.495667E-05 0.458E-02 2.38 1.0 T 3 -167.5858756 -0.914899E-05 0.253E-02 2.38 1.0 T 4 -167.5858748 0.780011E-06 0.146E-02 2.38 1.0 T 5 -167.5858771 -0.223121E-05 0.368E-03 2.38 2.4 T 6 -167.5858773 -0.233979E-06 0.719E-04 2.38 12.5 T 7 -167.5858773 0.374271E-08 0.502E-04 2.38 17.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.103 sec * total energy : -164.8406078 Eh change -0.1282331E-03 Eh gradient norm : 0.0024955 Eh/α predicted -0.7027120E-04 ( -45.20%) displ. norm : 0.1948554 α lambda -0.7432928E-04 maximum displ.: 0.0936568 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.5859592 -0.167586E+03 0.188E-02 2.38 0.0 T 2 -167.5859583 0.936329E-06 0.215E-02 2.38 1.0 T 3 -167.5859597 -0.142462E-05 0.103E-02 2.38 1.0 T 4 -167.5859596 0.844821E-07 0.483E-03 2.38 1.9 T 5 -167.5859599 -0.275650E-06 0.973E-04 2.38 9.2 T 6 -167.5859599 -0.222670E-07 0.262E-04 2.38 34.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.103 sec * total energy : -164.8406742 Eh change -0.6645175E-04 Eh gradient norm : 0.0023078 Eh/α predicted -0.3857627E-04 ( -41.95%) displ. norm : 0.3965513 α lambda -0.1734896E-03 maximum displ.: 0.1711812 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.5859578 -0.167586E+03 0.417E-02 2.37 0.0 T 2 -167.5859532 0.466602E-05 0.471E-02 2.37 1.0 T 3 -167.5859593 -0.611946E-05 0.231E-02 2.37 1.0 T 4 -167.5859592 0.605231E-07 0.113E-02 2.37 1.0 T 5 -167.5859603 -0.106542E-05 0.126E-03 2.37 7.1 T 6 -167.5859603 -0.315461E-07 0.468E-04 2.37 19.2 T 7 -167.5859603 0.280806E-09 0.413E-04 2.37 21.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8408117 Eh change -0.1374838E-03 Eh gradient norm : 0.0018905 Eh/α predicted -0.1003897E-03 ( -26.98%) displ. norm : 0.6570987 α lambda -0.1490087E-03 maximum displ.: 0.2884299 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.5841142 -0.167584E+03 0.681E-02 2.36 0.0 T 2 -167.5841008 0.133347E-04 0.748E-02 2.35 1.0 T 3 -167.5841170 -0.161640E-04 0.391E-02 2.36 1.0 T 4 -167.5841176 -0.612174E-06 0.196E-02 2.36 1.0 T 5 -167.5841204 -0.280050E-05 0.130E-03 2.36 6.9 T 6 -167.5841205 -0.403562E-07 0.930E-04 2.36 9.7 T 7 -167.5841205 -0.171812E-08 0.697E-04 2.36 12.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.103 sec * total energy : -164.8409589 Eh change -0.1471944E-03 Eh gradient norm : 0.0025705 Eh/α predicted -0.8880631E-04 ( -39.67%) displ. norm : 0.2689136 α lambda -0.8836241E-04 maximum displ.: 0.1275192 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.5849671 -0.167585E+03 0.266E-02 2.35 0.0 T 2 -167.5849653 0.188337E-05 0.251E-02 2.35 1.0 T 3 -167.5849670 -0.172322E-05 0.178E-02 2.35 1.0 T 4 -167.5849677 -0.718067E-06 0.876E-03 2.35 1.0 T 5 -167.5849682 -0.522024E-06 0.886E-04 2.35 10.1 T 6 -167.5849682 -0.155265E-07 0.372E-04 2.35 24.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.103 sec * total energy : -164.8410379 Eh change -0.7903158E-04 Eh gradient norm : 0.0022621 Eh/α predicted -0.4737856E-04 ( -40.05%) displ. norm : 0.5030072 α lambda -0.1860776E-03 maximum displ.: 0.2399920 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.5856527 -0.167586E+03 0.493E-02 2.34 0.0 T 2 -167.5856451 0.754880E-05 0.446E-02 2.34 1.0 T 3 -167.5856506 -0.545065E-05 0.351E-02 2.34 1.0 T 4 -167.5856550 -0.447800E-05 0.178E-02 2.34 1.0 T 5 -167.5856573 -0.224231E-05 0.294E-03 2.34 3.1 T 6 -167.5856574 -0.125025E-06 0.744E-04 2.34 12.1 T 7 -167.5856574 -0.273073E-08 0.643E-04 2.34 14.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8411856 Eh change -0.1476977E-03 Eh gradient norm : 0.0018140 Eh/α predicted -0.1165825E-03 ( -21.07%) displ. norm : 0.7892052 α lambda -0.1358033E-03 maximum displ.: 0.3807459 α in ANC's #6, #3, #9, ... * RMSD in coord.: 0.5800083 α energy gain -0.2005269E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013695033477061E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010035 0.010043 0.010119 0.010175 0.010212 0.010268 0.010366 0.010441 0.010448 0.010499 0.010610 Highest eigenvalues 2.014540 2.019567 2.020147 2.026450 2.030549 2.032008 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.5848222 -0.167585E+03 0.753E-02 2.33 0.0 T 2 -167.5848044 0.177526E-04 0.678E-02 2.33 1.0 T 3 -167.5848173 -0.128839E-04 0.530E-02 2.33 1.0 T 4 -167.5848278 -0.105143E-04 0.295E-02 2.33 1.0 T 5 -167.5848333 -0.543682E-05 0.386E-03 2.33 2.3 T 6 -167.5848335 -0.233263E-06 0.133E-03 2.33 6.7 T 7 -167.5848335 -0.615577E-08 0.101E-03 2.33 8.9 T 8 -167.5848335 -0.474466E-08 0.357E-04 2.33 25.2 T 9 -167.5848335 -0.144826E-08 0.303E-04 2.33 29.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.103 sec * total energy : -164.8413138 Eh change -0.1281700E-03 Eh gradient norm : 0.0024851 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0411197 α lambda -0.6316378E-05 maximum displ.: 0.0134572 α in ANC's #38, #3, #33, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.5861173 -0.167586E+03 0.627E-03 2.33 0.0 T 2 -167.5861174 -0.410329E-07 0.451E-03 2.33 2.0 T 3 -167.5861173 0.108131E-06 0.556E-03 2.33 1.6 T 4 -167.5861175 -0.204843E-06 0.187E-03 2.33 4.8 T 5 -167.5861175 -0.424294E-07 0.913E-04 2.33 9.8 T 6 -167.5861175 -0.830264E-08 0.117E-04 2.33 76.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.103 sec * total energy : -164.8413440 Eh change -0.3021698E-04 Eh gradient norm : 0.0011509 Eh/α predicted -0.1853438E-04 ( -38.66%) displ. norm : 0.1763159 α lambda -0.6539864E-04 maximum displ.: 0.0578487 α in ANC's #3, #38, #31, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.5880468 -0.167588E+03 0.232E-02 2.33 0.0 T 2 -167.5880466 0.272312E-06 0.172E-02 2.33 1.0 T 3 -167.5880463 0.305846E-06 0.171E-02 2.33 1.0 T 4 -167.5880486 -0.227897E-05 0.852E-03 2.33 1.1 T 5 -167.5880489 -0.383024E-06 0.265E-03 2.33 3.4 T 6 -167.5880490 -0.107230E-06 0.433E-04 2.33 20.7 T 7 -167.5880490 0.174478E-08 0.301E-04 2.33 29.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8413725 Eh change -0.2852978E-04 Eh gradient norm : 0.0030466 Eh/α predicted -0.3315199E-04 ( 16.20%) displ. norm : 0.0555181 α lambda -0.4306194E-04 maximum displ.: 0.0203435 α in ANC's #8, #3, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.5874059 -0.167587E+03 0.111E-02 2.32 0.0 T 2 -167.5874064 -0.473372E-06 0.796E-03 2.32 1.1 T 3 -167.5874065 -0.128317E-06 0.951E-03 2.32 1.0 T 4 -167.5874069 -0.405959E-06 0.313E-03 2.32 2.9 T 5 -167.5874071 -0.118745E-06 0.248E-03 2.32 3.6 T 6 -167.5874071 -0.291605E-07 0.281E-04 2.32 31.9 T 7 -167.5874071 -0.133042E-09 0.221E-04 2.32 40.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.103 sec * total energy : -164.8413853 Eh change -0.1278015E-04 Eh gradient norm : 0.0024651 Eh/α predicted -0.2159897E-04 ( 69.00%) displ. norm : 0.0299199 α lambda -0.2736684E-04 maximum displ.: 0.0113790 α in ANC's #38, #32, #33, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.5866431 -0.167587E+03 0.593E-03 2.32 0.0 T 2 -167.5866432 -0.103675E-06 0.438E-03 2.32 2.0 T 3 -167.5866431 0.181553E-07 0.537E-03 2.32 1.7 T 4 -167.5866433 -0.109699E-06 0.179E-03 2.32 5.0 T 5 -167.5866433 -0.411736E-07 0.106E-03 2.32 8.4 T 6 -167.5866433 -0.880553E-08 0.119E-04 2.32 75.2 T 7 -167.5866433 -0.277964E-10 0.874E-05 2.32 102.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8414043 Eh change -0.1899314E-04 Eh gradient norm : 0.0008725 Eh/α predicted -0.1370020E-04 ( -27.87%) displ. norm : 0.0839427 α lambda -0.1739700E-04 maximum displ.: 0.0416985 α in ANC's #3, #10, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.5858096 -0.167586E+03 0.966E-03 2.32 0.0 T 2 -167.5858097 -0.134212E-06 0.624E-03 2.33 1.4 T 3 -167.5858094 0.361655E-06 0.922E-03 2.32 1.0 T 4 -167.5858098 -0.399103E-06 0.195E-03 2.32 4.6 T 5 -167.5858098 -0.638611E-07 0.797E-04 2.33 11.3 T 6 -167.5858098 -0.569383E-08 0.136E-04 2.33 65.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.103 sec * total energy : -164.8414215 Eh change -0.1717557E-04 Eh gradient norm : 0.0011081 Eh/α predicted -0.8727179E-05 ( -49.19%) displ. norm : 0.1311957 α lambda -0.1592195E-04 maximum displ.: 0.0649810 α in ANC's #3, #10, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.5858046 -0.167586E+03 0.121E-02 2.32 0.0 T 2 -167.5858047 -0.267266E-07 0.741E-03 2.33 1.2 T 3 -167.5858040 0.645167E-06 0.973E-03 2.32 1.0 T 4 -167.5858047 -0.690394E-06 0.107E-03 2.32 8.4 T 5 -167.5858047 -0.287154E-07 0.720E-04 2.32 12.5 T 6 -167.5858048 -0.654873E-08 0.155E-04 2.32 58.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.103 sec * total energy : -164.8414422 Eh change -0.2068695E-04 Eh gradient norm : 0.0013550 Eh/α predicted -0.8022158E-05 ( -61.22%) displ. norm : 0.2698036 α lambda -0.3021828E-04 maximum displ.: 0.1341323 α in ANC's #3, #10, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.5861269 -0.167586E+03 0.233E-02 2.32 0.0 T 2 -167.5861270 -0.893645E-07 0.141E-02 2.32 1.0 T 3 -167.5861249 0.209048E-05 0.167E-02 2.32 1.0 T 4 -167.5861271 -0.221795E-05 0.137E-03 2.32 6.6 T 5 -167.5861272 -0.620286E-07 0.119E-03 2.32 7.6 T 6 -167.5861272 -0.126038E-07 0.289E-04 2.32 31.0 T 7 -167.5861272 0.279954E-10 0.246E-04 2.32 36.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.103 sec * total energy : -164.8414783 Eh change -0.3617180E-04 Eh gradient norm : 0.0010030 Eh/α predicted -0.1559972E-04 ( -56.87%) displ. norm : 0.3220918 α lambda -0.2864849E-04 maximum displ.: 0.1643590 α in ANC's #3, #10, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.5863056 -0.167586E+03 0.259E-02 2.32 0.0 T 2 -167.5863058 -0.105168E-06 0.155E-02 2.32 1.0 T 3 -167.5863019 0.389634E-05 0.185E-02 2.32 1.0 T 4 -167.5863059 -0.399687E-05 0.210E-03 2.32 4.3 T 5 -167.5863060 -0.119184E-06 0.832E-04 2.32 10.8 T 6 -167.5863060 -0.341808E-08 0.387E-04 2.32 23.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.103 sec * total energy : -164.8415134 Eh change -0.3503786E-04 Eh gradient norm : 0.0007326 Eh/α predicted -0.1498559E-04 ( -57.23%) displ. norm : 0.3640645 α lambda -0.3091979E-04 maximum displ.: 0.1888114 α in ANC's #3, #10, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.5866358 -0.167587E+03 0.275E-02 2.32 0.0 T 2 -167.5866358 0.345068E-07 0.166E-02 2.32 1.0 T 3 -167.5866270 0.874850E-05 0.236E-02 2.33 1.0 T 4 -167.5866358 -0.879316E-05 0.307E-03 2.32 2.9 T 5 -167.5866363 -0.436017E-06 0.960E-04 2.32 9.4 T 6 -167.5866363 -0.260560E-07 0.449E-04 2.32 20.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.103 sec * total energy : -164.8415533 Eh change -0.3996799E-04 Eh gradient norm : 0.0006942 Eh/α predicted -0.1637135E-04 ( -59.04%) displ. norm : 0.4903143 α lambda -0.4371541E-04 maximum displ.: 0.2563236 α in ANC's #3, #10, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.5866596 -0.167587E+03 0.356E-02 2.32 0.0 T 2 -167.5866590 0.592064E-06 0.227E-02 2.32 1.0 T 3 -167.5866450 0.139839E-04 0.352E-02 2.33 1.0 T 4 -167.5866597 -0.147097E-04 0.696E-03 2.32 1.3 T 5 -167.5866607 -0.992689E-06 0.189E-03 2.32 4.8 T 6 -167.5866608 -0.535754E-07 0.535E-04 2.32 16.8 T 7 -167.5866608 0.415127E-09 0.315E-04 2.32 28.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8416087 Eh change -0.5538627E-04 Eh gradient norm : 0.0008924 Eh/α predicted -0.2419505E-04 ( -56.32%) displ. norm : 0.5667270 α lambda -0.4994895E-04 maximum displ.: 0.2997227 α in ANC's #3, #10, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.5867148 -0.167587E+03 0.403E-02 2.32 0.0 T 2 -167.5867141 0.745714E-06 0.273E-02 2.32 1.0 T 3 -167.5867070 0.709997E-05 0.372E-02 2.32 1.0 T 4 -167.5867153 -0.837851E-05 0.825E-03 2.32 1.1 T 5 -167.5867161 -0.741531E-06 0.191E-03 2.32 4.7 T 6 -167.5867161 -0.411377E-07 0.497E-04 2.32 18.1 T 7 -167.5867161 0.166759E-08 0.362E-04 2.32 24.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.103 sec * total energy : -164.8416673 Eh change -0.5857601E-04 Eh gradient norm : 0.0011023 Eh/α predicted -0.2854571E-04 ( -51.27%) displ. norm : 0.5032253 α lambda -0.4166037E-04 maximum displ.: 0.2705393 α in ANC's #3, #10, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.5871107 -0.167587E+03 0.365E-02 2.32 0.0 T 2 -167.5871101 0.690081E-06 0.261E-02 2.32 1.0 T 3 -167.5871068 0.321903E-05 0.321E-02 2.32 1.0 T 4 -167.5871112 -0.437230E-05 0.768E-03 2.32 1.2 T 5 -167.5871117 -0.495798E-06 0.137E-03 2.32 6.6 T 6 -167.5871117 -0.221871E-07 0.413E-04 2.32 21.8 T 7 -167.5871117 0.433374E-09 0.395E-04 2.32 22.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8417164 Eh change -0.4905159E-04 Eh gradient norm : 0.0009962 Eh/α predicted -0.2317582E-04 ( -52.75%) displ. norm : 0.4910466 α lambda -0.3984114E-04 maximum displ.: 0.2667331 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.5872436 -0.167587E+03 0.365E-02 2.32 0.0 T 2 -167.5872432 0.423917E-06 0.264E-02 2.32 1.0 T 3 -167.5872413 0.189841E-05 0.309E-02 2.32 1.0 T 4 -167.5872440 -0.276802E-05 0.665E-03 2.32 1.3 T 5 -167.5872444 -0.335846E-06 0.692E-04 2.32 13.0 T 6 -167.5872444 -0.149963E-07 0.433E-04 2.32 20.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8417640 Eh change -0.4768357E-04 Eh gradient norm : 0.0008072 Eh/α predicted -0.2205791E-04 ( -53.74%) displ. norm : 0.4769059 α lambda -0.4117811E-04 maximum displ.: 0.2611314 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.5873694 -0.167587E+03 0.374E-02 2.31 0.0 T 2 -167.5873688 0.608869E-06 0.273E-02 2.31 1.0 T 3 -167.5873671 0.170450E-05 0.300E-02 2.31 1.0 T 4 -167.5873699 -0.276410E-05 0.838E-03 2.31 1.1 T 5 -167.5873705 -0.638917E-06 0.118E-03 2.31 7.6 T 6 -167.5873705 -0.308695E-07 0.432E-04 2.31 20.8 T 7 -167.5873705 0.115810E-08 0.472E-04 2.31 19.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.104 sec * total energy : -164.8418162 Eh change -0.5219130E-04 Eh gradient norm : 0.0007409 Eh/α predicted -0.2267137E-04 ( -56.56%) displ. norm : 0.6136027 α lambda -0.5536489E-04 maximum displ.: 0.3361092 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.5861598 -0.167586E+03 0.494E-02 2.30 0.0 T 2 -167.5861587 0.114935E-05 0.354E-02 2.30 1.0 T 3 -167.5861552 0.348358E-05 0.384E-02 2.30 1.0 T 4 -167.5861609 -0.575857E-05 0.120E-02 2.30 1.0 T 5 -167.5861622 -0.124610E-05 0.198E-03 2.30 4.5 T 6 -167.5861623 -0.841750E-07 0.617E-04 2.30 14.6 T 7 -167.5861623 0.959801E-09 0.613E-04 2.30 14.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8418831 Eh change -0.6685992E-04 Eh gradient norm : 0.0011219 Eh/α predicted -0.3231688E-04 ( -51.66%) displ. norm : 0.5597492 α lambda -0.5131611E-04 maximum displ.: 0.3077580 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.5868024 -0.167587E+03 0.474E-02 2.30 0.0 T 2 -167.5868012 0.119144E-05 0.337E-02 2.29 1.0 T 3 -167.5867980 0.314029E-05 0.350E-02 2.30 1.0 T 4 -167.5868040 -0.601240E-05 0.119E-02 2.30 1.0 T 5 -167.5868051 -0.108754E-05 0.268E-03 2.30 3.3 T 6 -167.5868052 -0.117102E-06 0.649E-04 2.30 13.8 T 7 -167.5868052 0.448722E-09 0.579E-04 2.30 15.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8419401 Eh change -0.5699529E-04 Eh gradient norm : 0.0011970 Eh/α predicted -0.2923120E-04 ( -48.71%) displ. norm : 0.5053151 α lambda -0.4200052E-04 maximum displ.: 0.2807554 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.5849450 -0.167585E+03 0.421E-02 2.29 0.0 T 2 -167.5849443 0.674548E-06 0.298E-02 2.29 1.0 T 3 -167.5849417 0.265744E-05 0.313E-02 2.29 1.0 T 4 -167.5849459 -0.421283E-05 0.884E-03 2.29 1.0 T 5 -167.5849467 -0.839881E-06 0.158E-03 2.29 5.7 T 6 -167.5849468 -0.775562E-07 0.565E-04 2.29 15.9 T 7 -167.5849468 0.801208E-10 0.513E-04 2.29 17.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.103 sec * total energy : -164.8419865 Eh change -0.4637086E-04 Eh gradient norm : 0.0014606 Eh/α predicted -0.2338866E-04 ( -49.56%) displ. norm : 0.4124152 α lambda -0.5243813E-04 maximum displ.: 0.2183891 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.5890552 -0.167589E+03 0.395E-02 2.28 0.0 T 2 -167.5890547 0.487990E-06 0.282E-02 2.28 1.0 T 3 -167.5890524 0.227085E-05 0.291E-02 2.28 1.0 T 4 -167.5890562 -0.374004E-05 0.778E-03 2.28 1.2 T 5 -167.5890569 -0.763821E-06 0.117E-03 2.28 7.7 T 6 -167.5890570 -0.474134E-07 0.603E-04 2.28 14.9 T 7 -167.5890570 -0.371813E-09 0.523E-04 2.28 17.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8420342 Eh change -0.4776748E-04 Eh gradient norm : 0.0014314 Eh/α predicted -0.2820187E-04 ( -40.96%) displ. norm : 0.4198024 α lambda -0.4084203E-04 maximum displ.: 0.2321618 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.5849524 -0.167585E+03 0.362E-02 2.28 0.0 T 2 -167.5849519 0.567663E-06 0.250E-02 2.28 1.0 T 3 -167.5849474 0.448377E-05 0.288E-02 2.28 1.0 T 4 -167.5849532 -0.577359E-05 0.947E-03 2.28 1.0 T 5 -167.5849538 -0.656606E-06 0.952E-04 2.28 9.4 T 6 -167.5849538 -0.214540E-07 0.496E-04 2.28 18.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8420719 Eh change -0.3768085E-04 Eh gradient norm : 0.0015798 Eh/α predicted -0.2202080E-04 ( -41.56%) displ. norm : 0.2213536 α lambda -0.3293315E-04 maximum displ.: 0.1071807 α in ANC's #3, #7, #19, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.5863571 -0.167586E+03 0.241E-02 2.28 0.0 T 2 -167.5863557 0.144082E-05 0.180E-02 2.28 1.0 T 3 -167.5863540 0.166801E-05 0.187E-02 2.28 1.0 T 4 -167.5863579 -0.389934E-05 0.958E-03 2.28 1.0 T 5 -167.5863585 -0.580009E-06 0.199E-03 2.28 4.5 T 6 -167.5863586 -0.482958E-07 0.557E-04 2.28 16.1 T 7 -167.5863586 -0.318218E-08 0.437E-04 2.28 20.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421041 Eh change -0.3221660E-04 Eh gradient norm : 0.0012621 Eh/α predicted -0.1682839E-04 ( -47.76%) displ. norm : 0.1868373 α lambda -0.2097889E-04 maximum displ.: 0.0959483 α in ANC's #3, #7, #19, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.5873127 -0.167587E+03 0.207E-02 2.28 0.0 T 2 -167.5873117 0.908280E-06 0.151E-02 2.28 1.0 T 3 -167.5873101 0.163255E-05 0.166E-02 2.28 1.0 T 4 -167.5873131 -0.302457E-05 0.781E-03 2.28 1.1 T 5 -167.5873135 -0.397631E-06 0.180E-03 2.28 5.0 T 6 -167.5873136 -0.368345E-07 0.433E-04 2.28 20.7 T 7 -167.5873136 -0.145718E-08 0.332E-04 2.28 27.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421259 Eh change -0.2172570E-04 Eh gradient norm : 0.0008382 Eh/α predicted -0.1065544E-04 ( -50.95%) displ. norm : 0.2205198 α lambda -0.1825054E-04 maximum displ.: 0.1216554 α in ANC's #3, #7, #4, ... * RMSD in coord.: 0.5810475 α energy gain -0.9402357E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011751292040379E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010036 0.010042 0.010124 0.010166 0.010204 0.010270 0.010382 0.010409 0.010445 0.010537 0.010604 Highest eigenvalues 2.015542 2.019748 2.022015 2.026780 2.031869 2.032064 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.5876312 -0.167588E+03 0.238E-02 2.27 0.0 T 2 -167.5876309 0.316827E-06 0.171E-02 2.27 1.0 T 3 -167.5876298 0.109133E-05 0.196E-02 2.28 1.0 T 4 -167.5876314 -0.162752E-05 0.512E-03 2.27 1.8 T 5 -167.5876316 -0.180899E-06 0.525E-04 2.27 17.1 T 6 -167.5876316 -0.403116E-08 0.334E-04 2.27 26.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421466 Eh change -0.2078701E-04 Eh gradient norm : 0.0008093 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0364649 α lambda -0.7496211E-06 maximum displ.: 0.0151307 α in ANC's #6, #23, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.5879859 -0.167588E+03 0.489E-03 2.27 0.0 T 2 -167.5879858 0.912746E-07 0.426E-03 2.27 2.1 T 3 -167.5879859 -0.109203E-06 0.316E-03 2.27 2.8 T 4 -167.5879859 -0.577374E-07 0.202E-03 2.27 4.4 T 5 -167.5879860 -0.233754E-07 0.504E-04 2.27 17.8 T 6 -167.5879860 -0.273116E-08 0.126E-04 2.27 71.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421570 Eh change -0.1034292E-04 Eh gradient norm : 0.0004503 Eh/α predicted -0.4229183E-05 ( -59.11%) displ. norm : 0.1654524 α lambda -0.2939400E-04 maximum displ.: 0.0641389 α in ANC's #6, #23, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.5882123 -0.167588E+03 0.230E-02 2.28 0.0 T 2 -167.5882094 0.288411E-05 0.210E-02 2.28 1.0 T 3 -167.5882136 -0.418200E-05 0.137E-02 2.28 1.0 T 4 -167.5882147 -0.103812E-05 0.114E-02 2.28 1.0 T 5 -167.5882153 -0.593459E-06 0.261E-03 2.28 3.4 T 6 -167.5882154 -0.122812E-06 0.595E-04 2.28 15.1 T 7 -167.5882154 -0.516795E-08 0.372E-04 2.28 24.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421676 Eh change -0.1065090E-04 Eh gradient norm : 0.0024517 Eh/α predicted -0.1489366E-04 ( 39.83%) displ. norm : 0.0904531 α lambda -0.3520997E-04 maximum displ.: 0.0402164 α in ANC's #6, #17, #21, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.5876272 -0.167588E+03 0.124E-02 2.27 0.0 T 2 -167.5876270 0.163336E-06 0.950E-03 2.27 1.0 T 3 -167.5876269 0.929167E-07 0.106E-02 2.27 1.0 T 4 -167.5876275 -0.548929E-06 0.392E-03 2.27 2.3 T 5 -167.5876277 -0.267497E-06 0.189E-03 2.27 4.7 T 6 -167.5876278 -0.299866E-07 0.307E-04 2.27 29.3 T 7 -167.5876278 0.553086E-10 0.288E-04 2.27 31.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421857 Eh change -0.1808371E-04 Eh gradient norm : 0.0015857 Eh/α predicted -0.1775270E-04 ( -1.83%) displ. norm : 0.0321217 α lambda -0.9032091E-05 maximum displ.: 0.0122481 α in ANC's #6, #23, #17, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.5873827 -0.167587E+03 0.583E-03 2.27 0.0 T 2 -167.5873826 0.803581E-07 0.394E-03 2.27 2.3 T 3 -167.5873823 0.229105E-06 0.400E-03 2.27 2.2 T 4 -167.5873828 -0.436773E-06 0.290E-03 2.27 3.1 T 5 -167.5873828 -0.407091E-07 0.712E-04 2.27 12.6 T 6 -167.5873828 -0.103956E-07 0.143E-04 2.27 62.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8421955 Eh change -0.9805323E-05 Eh gradient norm : 0.0005681 Eh/α predicted -0.4518693E-05 ( -53.92%) displ. norm : 0.0921269 α lambda -0.1236593E-04 maximum displ.: 0.0432469 α in ANC's #6, #17, #13, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.5871778 -0.167587E+03 0.140E-02 2.27 0.0 T 2 -167.5871777 0.994112E-07 0.859E-03 2.27 1.0 T 3 -167.5871751 0.258840E-05 0.892E-03 2.28 1.0 T 4 -167.5871780 -0.283671E-05 0.330E-03 2.27 2.7 T 5 -167.5871781 -0.947999E-07 0.919E-04 2.27 9.8 T 6 -167.5871781 -0.703656E-08 0.227E-04 2.27 39.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422095 Eh change -0.1400531E-04 Eh gradient norm : 0.0010635 Eh/α predicted -0.6210638E-05 ( -55.66%) displ. norm : 0.1760465 α lambda -0.1443838E-04 maximum displ.: 0.0861895 α in ANC's #6, #17, #13, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.5868894 -0.167587E+03 0.258E-02 2.28 0.0 T 2 -167.5868893 0.388929E-07 0.159E-02 2.28 1.0 T 3 -167.5868864 0.289789E-05 0.182E-02 2.28 1.0 T 4 -167.5868896 -0.323360E-05 0.183E-03 2.28 4.9 T 5 -167.5868897 -0.388042E-07 0.936E-04 2.28 9.6 T 6 -167.5868897 -0.126030E-07 0.266E-04 2.28 33.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422261 Eh change -0.1659213E-04 Eh gradient norm : 0.0015405 Eh/α predicted -0.7320718E-05 ( -55.88%) displ. norm : 0.2159464 α lambda -0.1415402E-04 maximum displ.: 0.1073318 α in ANC's #6, #17, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.5870164 -0.167587E+03 0.312E-02 2.28 0.0 T 2 -167.5870163 0.291858E-07 0.194E-02 2.28 1.0 T 3 -167.5870132 0.315365E-05 0.232E-02 2.28 1.0 T 4 -167.5870166 -0.346623E-05 0.269E-03 2.28 3.3 T 5 -167.5870168 -0.112554E-06 0.101E-03 2.28 8.9 T 6 -167.5870168 -0.103342E-07 0.300E-04 2.28 29.9 T 7 -167.5870168 0.450797E-09 0.315E-04 2.28 28.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422423 Eh change -0.1616839E-04 Eh gradient norm : 0.0012476 Eh/α predicted -0.7225650E-05 ( -55.31%) displ. norm : 0.2343424 α lambda -0.1335808E-04 maximum displ.: 0.1173255 α in ANC's #6, #17, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.5872759 -0.167587E+03 0.333E-02 2.28 0.0 T 2 -167.5872759 -0.130177E-08 0.206E-02 2.28 1.0 T 3 -167.5872725 0.343720E-05 0.251E-02 2.28 1.0 T 4 -167.5872762 -0.371706E-05 0.335E-03 2.28 2.7 T 5 -167.5872764 -0.125558E-06 0.652E-04 2.28 13.8 T 6 -167.5872764 -0.660961E-08 0.319E-04 2.28 28.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422578 Eh change -0.1555065E-04 Eh gradient norm : 0.0006167 Eh/α predicted -0.6842212E-05 ( -56.00%) displ. norm : 0.2636622 α lambda -0.1291567E-04 maximum displ.: 0.1315115 α in ANC's #6, #3, #17, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.5874413 -0.167587E+03 0.372E-02 2.28 0.0 T 2 -167.5874413 -0.745333E-07 0.227E-02 2.28 1.0 T 3 -167.5874378 0.357563E-05 0.263E-02 2.28 1.0 T 4 -167.5874416 -0.383882E-05 0.342E-03 2.28 2.6 T 5 -167.5874417 -0.101364E-06 0.797E-04 2.28 11.3 T 6 -167.5874417 -0.682371E-08 0.315E-04 2.28 28.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422726 Eh change -0.1475780E-04 Eh gradient norm : 0.0005590 Eh/α predicted -0.6661646E-05 ( -54.86%) displ. norm : 0.2720727 α lambda -0.1230070E-04 maximum displ.: 0.1330268 α in ANC's #6, #3, #17, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.5876743 -0.167588E+03 0.378E-02 2.28 0.0 T 2 -167.5876745 -0.133761E-06 0.227E-02 2.28 1.0 T 3 -167.5876714 0.303666E-05 0.241E-02 2.28 1.0 T 4 -167.5876747 -0.322731E-05 0.326E-03 2.28 2.8 T 5 -167.5876747 -0.752911E-07 0.559E-04 2.28 16.1 T 6 -167.5876747 -0.274019E-08 0.264E-04 2.28 34.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422855 Eh change -0.1293240E-04 Eh gradient norm : 0.0007994 Eh/α predicted -0.6354005E-05 ( -50.87%) displ. norm : 0.1894519 α lambda -0.1027234E-04 maximum displ.: 0.0850350 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.5881356 -0.167588E+03 0.258E-02 2.28 0.0 T 2 -167.5881357 -0.977350E-07 0.152E-02 2.28 1.0 T 3 -167.5881350 0.771786E-06 0.122E-02 2.28 1.0 T 4 -167.5881358 -0.829436E-06 0.108E-03 2.28 8.3 T 5 -167.5881358 -0.173117E-07 0.544E-04 2.28 16.5 T 6 -167.5881358 -0.110163E-08 0.218E-04 2.28 41.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8422980 Eh change -0.1243866E-04 Eh gradient norm : 0.0008113 Eh/α predicted -0.5222279E-05 ( -58.02%) displ. norm : 0.2629578 α lambda -0.1605991E-04 maximum displ.: 0.1202423 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.5878382 -0.167588E+03 0.353E-02 2.28 0.0 T 2 -167.5878384 -0.155265E-06 0.211E-02 2.28 1.0 T 3 -167.5878350 0.336444E-05 0.215E-02 2.28 1.0 T 4 -167.5878386 -0.356983E-05 0.220E-03 2.28 4.1 T 5 -167.5878387 -0.561691E-07 0.103E-03 2.28 8.7 T 6 -167.5878387 -0.644033E-08 0.323E-04 2.28 27.8 T 7 -167.5878387 0.194404E-09 0.273E-04 2.28 32.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8423165 Eh change -0.1849610E-04 Eh gradient norm : 0.0005718 Eh/α predicted -0.8278613E-05 ( -55.24%) displ. norm : 0.2380510 α lambda -0.1476644E-04 maximum displ.: 0.1103222 α in ANC's #3, #6, #19, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.5877967 -0.167588E+03 0.308E-02 2.28 0.0 T 2 -167.5877966 0.198188E-07 0.194E-02 2.27 1.0 T 3 -167.5877936 0.306573E-05 0.231E-02 2.27 1.0 T 4 -167.5877971 -0.351849E-05 0.300E-03 2.27 3.0 T 5 -167.5877972 -0.103954E-06 0.110E-03 2.27 8.2 T 6 -167.5877972 -0.119906E-07 0.312E-04 2.27 28.8 T 7 -167.5877972 -0.246985E-10 0.294E-04 2.27 30.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8423328 Eh change -0.1634071E-04 Eh gradient norm : 0.0005455 Eh/α predicted -0.7572562E-05 ( -53.66%) displ. norm : 0.2174545 α lambda -0.1227452E-04 maximum displ.: 0.1028991 α in ANC's #3, #15, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.5872350 -0.167587E+03 0.277E-02 2.27 0.0 T 2 -167.5872349 0.862738E-07 0.181E-02 2.27 1.0 T 3 -167.5872331 0.175303E-05 0.208E-02 2.27 1.0 T 4 -167.5872353 -0.220642E-05 0.272E-03 2.27 3.3 T 5 -167.5872354 -0.783155E-07 0.923E-04 2.27 9.7 T 6 -167.5872354 -0.754616E-08 0.238E-04 2.27 37.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8423470 Eh change -0.1421311E-04 Eh gradient norm : 0.0006506 Eh/α predicted -0.6269424E-05 ( -55.89%) displ. norm : 0.2215777 α lambda -0.1535014E-04 maximum displ.: 0.1016359 α in ANC's #3, #15, #18, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.5874007 -0.167587E+03 0.272E-02 2.27 0.0 T 2 -167.5874005 0.279108E-06 0.195E-02 2.27 1.0 T 3 -167.5873998 0.664129E-06 0.193E-02 2.27 1.0 T 4 -167.5874012 -0.139405E-05 0.423E-03 2.27 2.1 T 5 -167.5874013 -0.116331E-06 0.111E-03 2.27 8.1 T 6 -167.5874013 -0.114319E-07 0.342E-04 2.27 26.2 T 7 -167.5874013 -0.253948E-09 0.279E-04 2.27 32.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8423650 Eh change -0.1796794E-04 Eh gradient norm : 0.0007499 Eh/α predicted -0.7843696E-05 ( -56.35%) displ. norm : 0.2982433 α lambda -0.1957936E-04 maximum displ.: 0.1420427 α in ANC's #3, #15, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.5863332 -0.167586E+03 0.372E-02 2.27 0.0 T 2 -167.5863329 0.315462E-06 0.252E-02 2.27 1.0 T 3 -167.5863306 0.226373E-05 0.280E-02 2.27 1.0 T 4 -167.5863338 -0.318622E-05 0.431E-03 2.27 2.1 T 5 -167.5863339 -0.117662E-06 0.985E-04 2.27 9.1 T 6 -167.5863339 -0.871103E-08 0.463E-04 2.27 19.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8423864 Eh change -0.2146214E-04 Eh gradient norm : 0.0010400 Eh/α predicted -0.1017718E-04 ( -52.58%) displ. norm : 0.2445253 α lambda -0.1797412E-04 maximum displ.: 0.1128242 α in ANC's #3, #15, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.5870301 -0.167587E+03 0.299E-02 2.27 0.0 T 2 -167.5870299 0.194461E-06 0.199E-02 2.27 1.0 T 3 -167.5870279 0.206421E-05 0.242E-02 2.27 1.0 T 4 -167.5870305 -0.259640E-05 0.348E-03 2.27 2.6 T 5 -167.5870306 -0.815155E-07 0.658E-04 2.27 13.6 T 6 -167.5870306 -0.507268E-08 0.369E-04 2.27 24.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8424045 Eh change -0.1808752E-04 Eh gradient norm : 0.0007746 Eh/α predicted -0.9230137E-05 ( -48.97%) displ. norm : 0.2387018 α lambda -0.1613457E-04 maximum displ.: 0.1185603 α in ANC's #3, #1, #15, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.5861219 -0.167586E+03 0.305E-02 2.27 0.0 T 2 -167.5861219 0.528834E-07 0.192E-02 2.27 1.0 T 3 -167.5861175 0.438644E-05 0.267E-02 2.27 1.0 T 4 -167.5861222 -0.471927E-05 0.314E-03 2.27 2.9 T 5 -167.5861223 -0.110054E-06 0.727E-04 2.27 12.4 T 6 -167.5861223 -0.992117E-08 0.317E-04 2.27 28.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8424203 Eh change -0.1579069E-04 Eh gradient norm : 0.0011656 Eh/α predicted -0.8276460E-05 ( -47.59%) displ. norm : 0.1903425 α lambda -0.1669802E-04 maximum displ.: 0.0910342 α in ANC's #3, #1, #15, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.5872129 -0.167587E+03 0.243E-02 2.27 0.0 T 2 -167.5872128 0.969352E-07 0.163E-02 2.27 1.0 T 3 -167.5872113 0.151777E-05 0.190E-02 2.27 1.0 T 4 -167.5872132 -0.184234E-05 0.399E-03 2.27 2.3 T 5 -167.5872134 -0.213288E-06 0.110E-03 2.27 8.2 T 6 -167.5872134 -0.143069E-07 0.308E-04 2.27 29.1 T 7 -167.5872134 0.132729E-09 0.302E-04 2.27 29.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8424376 Eh change -0.1726933E-04 Eh gradient norm : 0.0006883 Eh/α predicted -0.8487460E-05 ( -50.85%) displ. norm : 0.2522793 α lambda -0.1708944E-04 maximum displ.: 0.1257232 α in ANC's #3, #19, #9, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.5869693 -0.167587E+03 0.332E-02 2.27 0.0 T 2 -167.5869693 0.658890E-07 0.214E-02 2.27 1.0 T 3 -167.5869664 0.289798E-05 0.256E-02 2.27 1.0 T 4 -167.5869697 -0.327649E-05 0.480E-03 2.27 1.9 T 5 -167.5869699 -0.256633E-06 0.955E-04 2.27 9.4 T 6 -167.5869699 -0.136828E-07 0.304E-04 2.27 29.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8424575 Eh change -0.1995439E-04 Eh gradient norm : 0.0009196 Eh/α predicted -0.8789281E-05 ( -55.95%) displ. norm : 0.3624246 α lambda -0.2752586E-04 maximum displ.: 0.1802805 α in ANC's #3, #19, #9, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.5872286 -0.167587E+03 0.477E-02 2.27 0.0 T 2 -167.5872285 0.933830E-07 0.303E-02 2.28 1.0 T 3 -167.5872225 0.605749E-05 0.371E-02 2.27 1.0 T 4 -167.5872292 -0.671792E-05 0.666E-03 2.28 1.3 T 5 -167.5872295 -0.373099E-06 0.102E-03 2.28 8.8 T 6 -167.5872296 -0.182097E-07 0.395E-04 2.28 22.7 T 7 -167.5872296 0.774179E-09 0.533E-04 2.28 16.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8424888 Eh change -0.3130180E-04 Eh gradient norm : 0.0009974 Eh/α predicted -0.1456719E-04 ( -53.46%) displ. norm : 0.4371872 α lambda -0.3078307E-04 maximum displ.: 0.2211518 α in ANC's #3, #19, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.5866514 -0.167587E+03 0.569E-02 2.28 0.0 T 2 -167.5866517 -0.297178E-06 0.342E-02 2.28 1.0 T 3 -167.5866442 0.748756E-05 0.361E-02 2.27 1.0 T 4 -167.5866522 -0.794546E-05 0.483E-03 2.28 1.9 T 5 -167.5866524 -0.187544E-06 0.101E-03 2.28 8.9 T 6 -167.5866524 -0.109106E-07 0.487E-04 2.28 18.4 T 7 -167.5866524 -0.246544E-08 0.488E-04 2.28 18.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8425222 Eh change -0.3331833E-04 Eh gradient norm : 0.0014931 Eh/α predicted -0.1670395E-04 ( -49.87%) displ. norm : 0.4140298 α lambda -0.3164223E-04 maximum displ.: 0.2093682 α in ANC's #3, #15, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.5873767 -0.167587E+03 0.519E-02 2.28 0.0 T 2 -167.5873771 -0.414479E-06 0.305E-02 2.28 1.0 T 3 -167.5873746 0.256494E-05 0.144E-02 2.27 1.0 T 4 -167.5873773 -0.279046E-05 0.205E-03 2.28 4.4 T 5 -167.5873774 -0.700257E-07 0.103E-03 2.28 8.7 T 6 -167.5873774 -0.568696E-08 0.441E-04 2.28 20.4 T 7 -167.5873774 -0.118311E-08 0.290E-04 2.28 31.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8425535 Eh change -0.3134875E-04 Eh gradient norm : 0.0012124 Eh/α predicted -0.1702926E-04 ( -45.68%) displ. norm : 0.4751134 α lambda -0.2659033E-04 maximum displ.: 0.2463157 α in ANC's #3, #15, #1, ... * RMSD in coord.: 0.4259902 α energy gain -0.4276660E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0019642175186666E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010043 0.010050 0.010131 0.010181 0.010221 0.010284 0.010377 0.010434 0.010451 0.010538 0.010602 Highest eigenvalues 2.015541 2.017306 2.020755 2.026529 2.030224 2.031098 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.5854329 -0.167585E+03 0.598E-02 2.28 0.0 T 2 -167.5854334 -0.475054E-06 0.357E-02 2.27 1.0 T 3 -167.5854276 0.581052E-05 0.330E-02 2.28 1.0 T 4 -167.5854338 -0.619992E-05 0.413E-03 2.28 2.2 T 5 -167.5854340 -0.173610E-06 0.132E-03 2.27 6.8 T 6 -167.5854340 -0.117927E-07 0.543E-04 2.27 16.5 T 7 -167.5854340 -0.118831E-08 0.460E-04 2.27 19.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8425810 Eh change -0.2751761E-04 Eh gradient norm : 0.0020746 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0226108 α lambda -0.1720538E-04 maximum displ.: 0.0067249 α in ANC's #17, #15, #5, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.5874081 -0.167587E+03 0.450E-03 2.28 0.0 T 2 -167.5874081 -0.157698E-07 0.316E-03 2.28 2.8 T 3 -167.5874081 0.372560E-07 0.358E-03 2.28 2.5 T 4 -167.5874081 -0.593409E-07 0.916E-04 2.28 9.8 T 5 -167.5874082 -0.119747E-07 0.390E-04 2.28 23.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.104 sec * total energy : -164.8425931 Eh change -0.1202897E-04 Eh gradient norm : 0.0005546 Eh/α predicted -0.8619746E-05 ( -28.34%) displ. norm : 0.0614815 α lambda -0.1199664E-04 maximum displ.: 0.0211838 α in ANC's #17, #15, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -167.5894918 -0.167589E+03 0.975E-03 2.27 0.0 T 2 -167.5894918 -0.136292E-07 0.805E-03 2.27 1.1 T 3 -167.5894920 -0.197187E-06 0.645E-03 2.27 1.4 T 4 -167.5894921 -0.971974E-07 0.365E-03 2.27 2.5 T 5 -167.5894922 -0.762531E-07 0.135E-03 2.27 6.6 T 6 -167.5894922 -0.212132E-07 0.184E-04 2.27 48.9 T 7 -167.5894922 -0.256705E-09 0.116E-04 2.27 77.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426002 Eh change -0.7098549E-05 Eh gradient norm : 0.0015876 Eh/α predicted -0.6008595E-05 ( -15.35%) displ. norm : 0.0851925 α lambda -0.1493661E-04 maximum displ.: 0.0277318 α in ANC's #17, #6, #15, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -167.5899930 -0.167590E+03 0.121E-02 2.28 0.0 T 2 -167.5899929 0.226625E-07 0.968E-03 2.28 1.0 T 3 -167.5899930 -0.972894E-07 0.863E-03 2.28 1.0 T 4 -167.5899932 -0.184231E-06 0.222E-03 2.28 4.0 T 5 -167.5899933 -0.688544E-07 0.165E-03 2.28 5.4 T 6 -167.5899933 -0.192018E-07 0.230E-04 2.28 39.1 T 7 -167.5899933 0.575682E-09 0.145E-04 2.28 61.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426043 Eh change -0.4105467E-05 Eh gradient norm : 0.0022692 Eh/α predicted -0.7494395E-05 ( 82.55%) displ. norm : 0.0223352 α lambda -0.1477215E-04 maximum displ.: 0.0085359 α in ANC's #5, #17, #15, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -167.5887552 -0.167589E+03 0.398E-03 2.28 0.0 T 2 -167.5887552 -0.108911E-07 0.341E-03 2.28 2.6 T 3 -167.5887553 -0.274583E-07 0.270E-03 2.28 3.3 T 4 -167.5887553 -0.987581E-08 0.143E-03 2.28 6.3 T 5 -167.5887553 -0.129459E-07 0.499E-04 2.28 18.0 T 6 -167.5887553 -0.278726E-08 0.619E-05 2.28 145.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426159 Eh change -0.1164651E-04 Eh gradient norm : 0.0011340 Eh/α predicted -0.7393208E-05 ( -36.52%) displ. norm : 0.1048613 α lambda -0.1648185E-04 maximum displ.: 0.0418613 α in ANC's #5, #17, #15, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -167.5863353 -0.167586E+03 0.146E-02 2.27 0.0 T 2 -167.5863352 0.141105E-06 0.129E-02 2.27 1.0 T 3 -167.5863355 -0.307735E-06 0.962E-03 2.27 1.0 T 4 -167.5863356 -0.886346E-07 0.542E-03 2.27 1.7 T 5 -167.5863358 -0.167641E-06 0.118E-03 2.27 7.6 T 6 -167.5863358 -0.207435E-07 0.193E-04 2.27 46.4 T 7 -167.5863358 -0.285411E-09 0.181E-04 2.27 49.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426270 Eh change -0.1111380E-04 Eh gradient norm : 0.0012098 Eh/α predicted -0.8283113E-05 ( -25.47%) displ. norm : 0.0501285 α lambda -0.5066159E-05 maximum displ.: 0.0212684 α in ANC's #5, #6, #17, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -167.5868222 -0.167587E+03 0.637E-03 2.27 0.0 T 2 -167.5868222 0.117833E-07 0.475E-03 2.27 1.9 T 3 -167.5868221 0.270217E-07 0.487E-03 2.27 1.8 T 4 -167.5868222 -0.550038E-07 0.137E-03 2.27 6.6 T 5 -167.5868222 -0.140193E-07 0.176E-04 2.27 50.9 T 6 -167.5868222 -0.108344E-08 0.874E-05 2.27 102.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426339 Eh change -0.6863523E-05 Eh gradient norm : 0.0007936 Eh/α predicted -0.2538145E-05 ( -63.02%) displ. norm : 0.1904233 α lambda -0.1717530E-04 maximum displ.: 0.0830334 α in ANC's #5, #6, #15, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -167.5880467 -0.167588E+03 0.247E-02 2.27 0.0 T 2 -167.5880467 0.652513E-07 0.173E-02 2.27 1.0 T 3 -167.5880459 0.798880E-06 0.199E-02 2.27 1.0 T 4 -167.5880470 -0.109324E-05 0.488E-03 2.27 1.8 T 5 -167.5880472 -0.236627E-06 0.969E-04 2.27 9.3 T 6 -167.5880472 -0.176254E-07 0.292E-04 2.27 30.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426535 Eh change -0.1961274E-04 Eh gradient norm : 0.0004154 Eh/α predicted -0.8727739E-05 ( -55.50%) displ. norm : 0.2714140 α lambda -0.1587673E-04 maximum displ.: 0.1205278 α in ANC's #5, #6, #15, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -167.5882548 -0.167588E+03 0.353E-02 2.27 0.0 T 2 -167.5882545 0.268887E-06 0.247E-02 2.27 1.0 T 3 -167.5882524 0.210129E-05 0.294E-02 2.27 1.0 T 4 -167.5882550 -0.265936E-05 0.685E-03 2.27 1.3 T 5 -167.5882555 -0.435185E-06 0.105E-03 2.27 8.6 T 6 -167.5882555 -0.245367E-07 0.362E-04 2.27 24.8 T 7 -167.5882555 0.876923E-09 0.364E-04 2.27 24.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426715 Eh change -0.1795331E-04 Eh gradient norm : 0.0007143 Eh/α predicted -0.8203195E-05 ( -54.31%) displ. norm : 0.2744511 α lambda -0.1387506E-04 maximum displ.: 0.1246298 α in ANC's #5, #6, #15, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -167.5882077 -0.167588E+03 0.361E-02 2.26 0.0 T 2 -167.5882075 0.162634E-06 0.238E-02 2.26 1.0 T 3 -167.5882041 0.344785E-05 0.310E-02 2.27 1.0 T 4 -167.5882080 -0.387907E-05 0.620E-03 2.26 1.4 T 5 -167.5882083 -0.340209E-06 0.845E-04 2.26 10.6 T 6 -167.5882083 -0.173750E-07 0.330E-04 2.26 27.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8426878 Eh change -0.1636861E-04 Eh gradient norm : 0.0006363 Eh/α predicted -0.7170713E-05 ( -56.19%) displ. norm : 0.3294069 α lambda -0.1760620E-04 maximum displ.: 0.1516640 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -167.5878527 -0.167588E+03 0.431E-02 2.26 0.0 T 2 -167.5878526 0.156495E-06 0.273E-02 2.26 1.0 T 3 -167.5878451 0.743413E-05 0.380E-02 2.26 1.0 T 4 -167.5878531 -0.797692E-05 0.615E-03 2.26 1.5 T 5 -167.5878534 -0.306190E-06 0.675E-04 2.26 13.3 T 6 -167.5878534 -0.120345E-07 0.404E-04 2.26 22.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8427097 Eh change -0.2190634E-04 Eh gradient norm : 0.0005941 Eh/α predicted -0.9230968E-05 ( -57.86%) displ. norm : 0.4529480 α lambda -0.2527902E-04 maximum displ.: 0.2102210 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -167.5871156 -0.167587E+03 0.588E-02 2.26 0.0 T 2 -167.5871153 0.233613E-06 0.363E-02 2.26 1.0 T 3 -167.5870963 0.190811E-04 0.506E-02 2.26 1.0 T 4 -167.5871164 -0.201662E-04 0.809E-03 2.26 1.1 T 5 -167.5871168 -0.389970E-06 0.117E-03 2.26 7.7 T 6 -167.5871168 -0.203673E-07 0.622E-04 2.26 14.4 T 7 -167.5871168 -0.124041E-08 0.463E-04 2.26 19.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8427370 Eh change -0.2723724E-04 Eh gradient norm : 0.0012026 Eh/α predicted -0.1379494E-04 ( -49.35%) displ. norm : 0.3025796 α lambda -0.1812931E-04 maximum displ.: 0.1416621 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -167.5873494 -0.167587E+03 0.378E-02 2.26 0.0 T 2 -167.5873493 0.159868E-06 0.236E-02 2.26 1.0 T 3 -167.5873419 0.737739E-05 0.315E-02 2.26 1.0 T 4 -167.5873499 -0.798495E-05 0.557E-03 2.26 1.6 T 5 -167.5873500 -0.174883E-06 0.132E-03 2.26 6.8 T 6 -167.5873501 -0.199497E-07 0.461E-04 2.26 19.5 T 7 -167.5873501 -0.108477E-08 0.344E-04 2.26 26.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8427567 Eh change -0.1968928E-04 Eh gradient norm : 0.0010742 Eh/α predicted -0.9436994E-05 ( -52.07%) displ. norm : 0.2672707 α lambda -0.1555152E-04 maximum displ.: 0.1254681 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -167.5875490 -0.167588E+03 0.326E-02 2.26 0.0 T 2 -167.5875487 0.299065E-06 0.208E-02 2.26 1.0 T 3 -167.5875426 0.604676E-05 0.271E-02 2.26 1.0 T 4 -167.5875494 -0.677380E-05 0.612E-03 2.26 1.5 T 5 -167.5875496 -0.227336E-06 0.156E-03 2.26 5.8 T 6 -167.5875497 -0.243217E-07 0.466E-04 2.26 19.3 T 7 -167.5875497 -0.126334E-08 0.309E-04 2.26 29.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8427747 Eh change -0.1802032E-04 Eh gradient norm : 0.0008972 Eh/α predicted -0.8023878E-05 ( -55.47%) displ. norm : 0.3188800 α lambda -0.2005393E-04 maximum displ.: 0.1481859 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -167.5880466 -0.167588E+03 0.376E-02 2.26 0.0 T 2 -167.5880460 0.586662E-06 0.251E-02 2.26 1.0 T 3 -167.5880410 0.498313E-05 0.306E-02 2.26 1.0 T 4 -167.5880472 -0.617132E-05 0.619E-03 2.26 1.5 T 5 -167.5880474 -0.268904E-06 0.142E-03 2.26 6.3 T 6 -167.5880474 -0.190851E-07 0.496E-04 2.26 18.1 T 7 -167.5880474 -0.588273E-09 0.310E-04 2.26 29.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.104 sec * total energy : -164.8427962 Eh change -0.2151669E-04 Eh gradient norm : 0.0007809 Eh/α predicted -0.1048224E-04 ( -51.28%) displ. norm : 0.3581419 α lambda -0.1816821E-04 maximum displ.: 0.1666362 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -167.5875660 -0.167588E+03 0.418E-02 2.26 0.0 T 2 -167.5875655 0.429997E-06 0.273E-02 2.26 1.0 T 3 -167.5875587 0.680823E-05 0.369E-02 2.26 1.0 T 4 -167.5875665 -0.774845E-05 0.681E-03 2.26 1.3 T 5 -167.5875668 -0.282435E-06 0.899E-04 2.26 10.0 T 6 -167.5875668 -0.140840E-07 0.493E-04 2.26 18.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428139 Eh change -0.1766717E-04 Eh gradient norm : 0.0011922 Eh/α predicted -0.9602918E-05 ( -45.65%) displ. norm : 0.2046071 α lambda -0.1821992E-04 maximum displ.: 0.0821819 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -167.5891499 -0.167589E+03 0.225E-02 2.26 0.0 T 2 -167.5891495 0.356931E-06 0.168E-02 2.26 1.0 T 3 -167.5891488 0.727716E-06 0.183E-02 2.26 1.0 T 4 -167.5891501 -0.126711E-05 0.551E-03 2.26 1.6 T 5 -167.5891502 -0.171269E-06 0.516E-04 2.26 17.4 T 6 -167.5891502 -0.671045E-08 0.292E-04 2.26 30.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428302 Eh change -0.1629888E-04 Eh gradient norm : 0.0012369 Eh/α predicted -0.9279904E-05 ( -43.06%) displ. norm : 0.4041764 α lambda -0.2315989E-04 maximum displ.: 0.1841205 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -167.5875605 -0.167588E+03 0.481E-02 2.26 0.0 T 2 -167.5875600 0.538569E-06 0.325E-02 2.26 1.0 T 3 -167.5875530 0.698657E-05 0.456E-02 2.26 1.0 T 4 -167.5875611 -0.816868E-05 0.437E-03 2.26 2.1 T 5 -167.5875615 -0.360633E-06 0.123E-03 2.26 7.3 T 6 -167.5875616 -0.471172E-07 0.517E-04 2.26 17.4 T 7 -167.5875616 0.334694E-09 0.444E-04 2.26 20.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428458 Eh change -0.1560179E-04 Eh gradient norm : 0.0023566 Eh/α predicted -0.1242116E-04 ( -20.39%) displ. norm : 0.0790134 α lambda -0.1916241E-04 maximum displ.: 0.0327140 α in ANC's #9, #3, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -167.5880099 -0.167588E+03 0.961E-03 2.26 0.0 T 2 -167.5880098 0.134185E-06 0.782E-03 2.26 1.1 T 3 -167.5880098 -0.845847E-07 0.727E-03 2.26 1.2 T 4 -167.5880100 -0.150877E-06 0.274E-03 2.26 3.3 T 5 -167.5880101 -0.947873E-07 0.874E-04 2.26 10.3 T 6 -167.5880101 -0.122212E-07 0.176E-04 2.26 51.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428604 Eh change -0.1460997E-04 Eh gradient norm : 0.0010359 Eh/α predicted -0.9644318E-05 ( -33.99%) displ. norm : 0.2196479 α lambda -0.2186168E-04 maximum displ.: 0.0924084 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -167.5886437 -0.167589E+03 0.255E-02 2.26 0.0 T 2 -167.5886432 0.465835E-06 0.191E-02 2.26 1.0 T 3 -167.5886427 0.445642E-06 0.192E-02 2.26 1.0 T 4 -167.5886440 -0.130028E-05 0.553E-03 2.26 1.6 T 5 -167.5886443 -0.268833E-06 0.156E-03 2.26 5.8 T 6 -167.5886443 -0.244106E-07 0.384E-04 2.26 23.4 T 7 -167.5886443 0.843244E-09 0.315E-04 2.26 28.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428768 Eh change -0.1646289E-04 Eh gradient norm : 0.0015174 Eh/α predicted -0.1116918E-04 ( -32.16%) displ. norm : 0.1531328 α lambda -0.8137926E-05 maximum displ.: 0.0667559 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -167.5883589 -0.167588E+03 0.182E-02 2.26 0.0 T 2 -167.5883588 0.369721E-07 0.116E-02 2.26 1.0 T 3 -167.5883576 0.125473E-05 0.143E-02 2.26 1.0 T 4 -167.5883590 -0.139097E-05 0.319E-03 2.26 2.8 T 5 -167.5883590 -0.650218E-07 0.772E-04 2.26 11.6 T 6 -167.5883591 -0.586405E-08 0.186E-04 2.26 48.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428869 Eh change -0.1005688E-04 Eh gradient norm : 0.0008216 Eh/α predicted -0.4116372E-05 ( -59.07%) displ. norm : 0.2475669 α lambda -0.1435817E-04 maximum displ.: 0.1096022 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -167.5881063 -0.167588E+03 0.297E-02 2.26 0.0 T 2 -167.5881061 0.254697E-06 0.194E-02 2.26 1.0 T 3 -167.5881026 0.345698E-05 0.226E-02 2.26 1.0 T 4 -167.5881068 -0.417587E-05 0.591E-03 2.26 1.5 T 5 -167.5881070 -0.232413E-06 0.142E-03 2.26 6.3 T 6 -167.5881071 -0.240266E-07 0.370E-04 2.26 24.3 T 7 -167.5881071 -0.761702E-11 0.272E-04 2.26 33.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.104 sec * total energy : -164.8428996 Eh change -0.1271502E-04 Eh gradient norm : 0.0013490 Eh/α predicted -0.7374992E-05 ( -42.00%) displ. norm : 0.1864653 α lambda -0.8902350E-05 maximum displ.: 0.0853227 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -167.5881650 -0.167588E+03 0.218E-02 2.26 0.0 T 2 -167.5881650 0.753362E-07 0.137E-02 2.26 1.0 T 3 -167.5881624 0.260767E-05 0.168E-02 2.26 1.0 T 4 -167.5881653 -0.294284E-05 0.359E-03 2.26 2.5 T 5 -167.5881654 -0.995234E-07 0.917E-04 2.26 9.8 T 6 -167.5881654 -0.108015E-07 0.274E-04 2.26 32.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8429075 Eh change -0.7877674E-05 Eh gradient norm : 0.0012932 Eh/α predicted -0.4522415E-05 ( -42.59%) displ. norm : 0.1528625 α lambda -0.6578790E-05 maximum displ.: 0.0712137 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -167.5882959 -0.167588E+03 0.170E-02 2.26 0.0 T 2 -167.5882959 0.524439E-07 0.108E-02 2.26 1.0 T 3 -167.5882943 0.153056E-05 0.143E-02 2.26 1.0 T 4 -167.5882960 -0.169470E-05 0.260E-03 2.26 3.5 T 5 -167.5882961 -0.582072E-07 0.775E-04 2.26 11.6 T 6 -167.5882961 -0.552876E-08 0.170E-04 2.26 52.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8429151 Eh change -0.7662004E-05 Eh gradient norm : 0.0007463 Eh/α predicted -0.3328044E-05 ( -56.56%) displ. norm : 0.2406198 α lambda -0.9466894E-05 maximum displ.: 0.1129118 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -167.5886067 -0.167589E+03 0.274E-02 2.26 0.0 T 2 -167.5886065 0.126696E-06 0.180E-02 2.26 1.0 T 3 -167.5886044 0.212029E-05 0.228E-02 2.26 1.0 T 4 -167.5886069 -0.247325E-05 0.354E-03 2.26 2.5 T 5 -167.5886070 -0.921700E-07 0.805E-04 2.26 11.2 T 6 -167.5886070 -0.704810E-08 0.226E-04 2.26 39.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.104 sec * total energy : -164.8429235 Eh change -0.8308152E-05 Eh gradient norm : 0.0007120 Eh/α predicted -0.4858838E-05 ( -41.52%) displ. norm : 0.1481340 α lambda -0.4072201E-05 maximum displ.: 0.0718176 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -167.5886668 -0.167589E+03 0.163E-02 2.26 0.0 T 2 -167.5886668 0.414549E-07 0.106E-02 2.26 1.0 T 3 -167.5886659 0.881879E-06 0.138E-02 2.26 1.0 T 4 -167.5886669 -0.100109E-05 0.245E-03 2.26 3.7 T 5 -167.5886669 -0.354211E-07 0.486E-04 2.26 18.5 T 6 -167.5886669 -0.255102E-08 0.157E-04 2.26 57.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.104 sec * total energy : -164.8429275 Eh change -0.4020905E-05 Eh gradient norm : 0.0005414 Eh/α predicted -0.2060050E-05 ( -48.77%) displ. norm : 0.1242035 α lambda -0.3254044E-05 maximum displ.: 0.0623596 α in ANC's #3, #9, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 92 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0217945 Eh -13.6763 kcal/mol total RMSD : 1.5471489 a0 0.8187 Å total power (kW/mol): -0.6219736 (step) -2.3766 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 24.077 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.834 sec ( 3.463%) ANC generation ... 0 min, 0.066 sec ( 0.276%) coordinate transformation ... 0 min, 0.009 sec ( 0.036%) single point calculation ... 0 min, 22.984 sec ( 95.459%) optimization log ... 0 min, 0.070 sec ( 0.293%) hessian update ... 0 min, 0.011 sec ( 0.047%) rational function ... 0 min, 0.046 sec ( 0.189%) ================ final structure: ================ 124 xtb: 6.5.1 (b24c23e) N -3.56732225804085 -3.60649536851019 2.07207467335868 C -3.14012046721879 -4.43920196217153 0.96018658056806 C -2.67985684394895 -5.78005646074557 1.52384110954443 N -3.51447460545648 -6.11024439930908 2.68289787189210 C -4.84395394087066 -6.56583327064020 2.25752895481715 C -5.82053165908991 -6.32609936977899 3.40511743958216 N -5.56059403140500 -5.00882967509248 3.96102816321815 Mo -3.82661143303635 -4.21534496146029 3.85941471177201 N -2.74389586373503 -5.27927789167723 5.00532053735200 C -1.94384944080200 -6.37754038247866 4.48575546175314 C -2.84676810928025 -7.12780599547061 3.50858202775698 H -1.59612977909029 -7.04833856681143 5.27328498237141 H -1.04862267889589 -5.99841653871588 3.97247128196410 H -3.60005008107231 -7.67531724704715 4.08168300129401 H -2.28742163808683 -7.84202978023757 2.89235129091561 H -6.84119127055511 -6.40104027974787 3.01842259180501 H -5.70539850724369 -7.09647607010033 4.18424968651466 H -5.16519391954824 -5.96574338570103 1.40077817325414 H -4.82653344147303 -7.62178934884415 1.95763557765821 H -2.30757031053433 -3.98227568426896 0.41339834391287 H -3.96554567730117 -4.57876327710165 0.24483927942066 H -1.64275355156554 -5.68314059737528 1.86142739785109 H -2.72759352281127 -6.56899973975116 0.76075091201002 C -3.96176272921237 -1.85582002050563 0.29033666107389 C -3.64746632161673 -2.17817226809529 1.75437774723306 C -2.35262378667889 -1.44796745264316 2.21881929578589 C -1.10763590910772 -2.18135394777104 1.82311336604373 C -0.62671446095954 -3.21179795278132 2.62771741061697 C 0.49030348760215 -3.93863709637998 2.25484056110346 C 1.17130735850604 -3.64175871833836 1.07870767763699 C 2.37949833162126 -4.44306893657650 0.67644133383539 C 3.36199497449111 -4.65365183505354 1.79987533849662 C 3.72285527458969 -3.59843206757096 2.63050091130284 C 4.64984447940221 -3.78196162805468 3.64144654186073 C 5.23871075233883 -5.02186629879154 3.83109262583369 C 4.88888760061963 -6.07748189804054 3.00559416874023 C 3.95269597101599 -5.89482629048641 2.00160935800062 C 0.70428768122390 -2.59991507481575 0.28753742141842 C -0.42127177608076 -1.88159063839546 0.65168603536777 C -7.61956274638922 -5.20010312478414 5.37244329635960 C -6.74910842987451 -4.33349347319298 4.45917187246857 C -7.56385862139542 -3.75124630663833 3.27748361980528 C -8.52388276078831 -2.69677939205991 3.74562487950505 C -9.88462697479596 -2.95409376398861 3.85538436890057 C -10.75262628812712 -1.98107636406568 4.31439822238903 C -10.28359358121193 -0.72507672381164 4.68042883509443 C -11.24359784183473 0.31922182665610 5.18724104056714 C -12.04284898130723 -0.19966430421296 6.35455728542193 C -13.42768329539058 -0.27904111632104 6.30347893829566 C -14.14705990858837 -0.76886647545632 7.38096530520897 C -13.48788474728567 -1.18857164029910 8.52326623487642 C -12.10552563602589 -1.11506447187895 8.58302221227354 C -11.38976228406021 -0.62435458228375 7.50655122495604 C -8.92337313387227 -0.46720685174803 4.57085445154647 C -8.05626914326553 -1.43920959506058 4.10633027436899 C -3.24056217144118 -6.42131824592500 7.15170560437136 C -2.76459195453098 -5.13949217841106 6.45700780017100 C -1.44010865326223 -4.58408443224168 7.04743933739529 C -0.20760815012306 -5.41169001204733 6.82071465954709 C 0.08037431435372 -6.52239712269773 7.60788144792488 C 1.21745801690257 -7.27544149987597 7.37977281810539 C 2.10579863192122 -6.93613421718504 6.36624836039372 C 3.35869709052020 -7.73875978213960 6.14947205976299 C 4.37379713514682 -7.44633808115253 7.22699869452307 C 4.95380714908347 -8.46947640858838 7.96416941290016 C 5.88956427217687 -8.18942078140353 8.94593924070940 C 6.25329365147740 -6.87944407736549 9.20584531840941 C 5.67748010377852 -5.85151228767375 8.47704941890555 C 4.74518717677792 -6.13383424684606 7.49579244582921 C 1.83695286668806 -5.81006937588697 5.59988040003672 C 0.69922546807743 -5.05771018740883 5.82883943329624 H -4.84688414593709 -2.39380704050062 -0.04123550137477 H -3.13228495217050 -2.09231291369406 -0.36938077959208 H -4.16928737821168 -0.79200258989217 0.20541854605955 H -4.47506088681032 -1.77244150521101 2.35361035339903 H -2.35249570607977 -0.44125480767713 1.80019423816353 H -2.38987245806915 -1.37578622460038 3.31078269644011 H -1.13697971713199 -3.42188263714046 3.57254945466874 H 0.86278931366495 -4.73274160791421 2.88619394711725 H 2.89238814999505 -3.93271289450576 -0.14446522617929 H 2.05482104157159 -5.41762907218318 0.29873232805690 H 3.27457950729796 -2.62601082179228 2.48292735419308 H 4.91903697368184 -2.95382180332686 4.28150267422652 H 5.96524372719620 -5.16570844365495 4.61760734149277 H 5.35095052389722 -7.04543036822148 3.14134236600099 H 3.68670400756691 -6.72571792104520 1.36275703192079 H 1.22723738425935 -2.34368527181241 -0.62290732941771 H -0.76322501557676 -1.07260619707840 0.02264614882089 H -7.01406057514079 -5.62639180509715 6.16947122895713 H -8.38970973583862 -4.57753506936259 5.82037475883369 H -8.11024095454997 -6.00379058484929 4.83025834431387 H -6.38737897546078 -3.48600831612710 5.05564240526531 H -6.84388638528824 -3.30868565135151 2.57812377720954 H -8.11253216570907 -4.54561251171448 2.76985628339152 H -10.27334791157736 -3.92342087786279 3.57774680377997 H -11.80858565379702 -2.19610404022119 4.39571614753680 H -10.68758278698903 1.20918606773285 5.49346027812079 H -11.92357135546577 0.60905465622501 4.38154081298724 H -13.95177203428133 0.04650470205841 5.41514522560245 H -15.22519956046479 -0.82329184927112 7.32761235330617 H -14.04882523152442 -1.57140760749397 9.36364598050299 H -11.58588253307868 -1.44031695682522 9.47310702547439 H -10.31132809669330 -0.56997779019746 7.55474266416929 H -8.54023066768410 0.50528092147221 4.84768043829301 H -7.00014015464101 -1.22116316532090 4.01997336582582 H -4.16527283592070 -6.76045400479066 6.68610724654999 H -2.50535376611901 -7.21918888560538 7.10535111284234 H -3.44228090551559 -6.20886217648823 8.19839727480087 H -3.52579202001135 -4.37364708003533 6.66679623058176 H -1.28711148580362 -3.59218031300267 6.61067987790206 H -1.59798710208624 -4.45940932854931 8.12072409539150 H -0.57883533452115 -6.79214060157399 8.41992253812787 H 1.42732713285435 -8.13243586041141 8.00417321481033 H 3.78871808846719 -7.48082796102934 5.17838136588737 H 3.12651088003384 -8.80594955579391 6.15287974665175 H 4.67736583525829 -9.49673288016085 7.76909242330825 H 6.33559399330349 -8.99642873173759 9.50970539212763 H 6.98168747844160 -6.66008612111550 9.97324965714901 H 5.95743754171559 -4.82648672559684 8.67563421107310 H 4.29782445902629 -5.32922275456221 6.92958263067091 H 2.53106979057501 -5.51422668573769 4.82555296756188 H 0.52238777676474 -4.16852147326906 5.24065667260021 N -4.08246680008315 -2.76551093089659 4.76033563422775 H -4.24441678738914 -1.92328025774770 5.30687315106362 Bond Distances (Angstroems) --------------------------- N1-C2=1.4533 N1-Mo8=1.9059 N1-C25=1.4654 C2-N1=1.4533 C2-C3=1.5256 C2-H20=1.0959 C2-H21=1.1011 C3-C2=1.5256 C3-N4=1.4660 C3-H22=1.0950 C3-H23=1.0986 N4-C3=1.4660 N4-C5=1.4683 N4-Mo8=2.2522 N4-C11=1.4707 C5-N4=1.4683 C5-C6=1.5258 C5-H18=1.0942 C5-H19=1.0979 C6-C5=1.5258 C6-N7=1.4532 C6-H16=1.0940 C6-H17=1.1017 N7-C6=1.4532 N7-Mo8=1.9096 N7-C41=1.4549 Mo8-N1=1.9059 Mo8-N4=2.2522 Mo8-N7=1.9096 Mo8-N9=1.9019 Mo8-N123=1.7260 N9-Mo8=1.9019 N9-C10=1.4547 N9-C57=1.4585 C10-N9=1.4547 C10-C11=1.5274 C10-H12=1.0914 C10-H13=1.0994 C11-N4=1.4707 C11-C10=1.5274 C11-H14=1.0935 C11-H15=1.0967 H12-C10=1.0914 H13-C10=1.0994 H14-C11=1.0935 H15-C11=1.0967 H16-C6=1.0940 H17-C6=1.1017 H18-C5=1.0942 H19-C5=1.0979 H20-C2=1.0959 H21-C2=1.1011 H22-C3=1.0950 H23-C3=1.0986 C24-C25=1.5317 C24-H72=1.0876 C24-H73=1.0859 C24-H74=1.0872 C25-N1=1.4654 C25-C24=1.5317 C25-C26=1.5574 C25-H75=1.0994 C26-C25=1.5574 C26-C27=1.4981 C26-H76=1.0903 C26-H77=1.0950 C27-C26=1.4981 C27-C28=1.3930 C27-C39=1.3904 C28-C27=1.3930 C28-C29=1.3839 C28-H78=1.0942 C29-C28=1.3839 C29-C30=1.3911 C29-H79=1.0807 C30-C29=1.3911 C30-C31=1.5045 C30-C38=1.3891 C31-C30=1.5045 C31-C32=1.5072 C31-H80=1.0943 C31-H81=1.0945 C32-C31=1.5072 C32-C33=1.3906 C32-C37=1.3893 C33-C32=1.3906 C33-C34=1.3838 C33-H82=1.0809 C34-C33=1.3838 C34-C35=1.3857 C34-H83=1.0807 C35-C34=1.3857 C35-C36=1.3850 C35-H84=1.0803 C36-C35=1.3850 C36-C37=1.3848 C36-H85=1.0811 C37-C32=1.3893 C37-C36=1.3848 C37-H86=1.0813 C38-C30=1.3891 C38-C39=1.3840 C38-H87=1.0808 C39-C27=1.3904 C39-C38=1.3840 C39-H88=1.0803 C40-C41=1.5306 C40-H89=1.0879 C40-H90=1.0869 C40-H91=1.0866 C41-N7=1.4549 C41-C40=1.5306 C41-C42=1.5489 C41-H92=1.0977 C42-C41=1.5489 C42-C43=1.5009 C42-H93=1.0970 C42-H94=1.0908 C43-C42=1.5009 C43-C44=1.3892 C43-C55=1.3893 C44-C43=1.3892 C44-C45=1.3823 C44-H95=1.0806 C45-C44=1.3823 C45-C46=1.3898 C45-H96=1.0807 C46-C45=1.3898 C46-C47=1.5063 C46-C54=1.3888 C47-C46=1.5063 C47-C48=1.5069 C47-H97=1.0931 C47-H98=1.0934 C48-C47=1.5069 C48-C49=1.3880 C48-C53=1.3907 C49-C48=1.3880 C49-C50=1.3851 C49-H99=1.0816 C50-C49=1.3851 C50-C51=1.3840 C50-H100=1.0808 C51-C50=1.3840 C51-C52=1.3856 C51-H101=1.0805 C52-C51=1.3856 C52-C53=1.3827 C52-H102=1.0808 C53-C48=1.3907 C53-C52=1.3827 C53-H103=1.0809 C54-C46=1.3888 C54-C55=1.3829 C54-H104=1.0813 C55-C43=1.3893 C55-C54=1.3829 C55-H105=1.0819 C56-C57=1.5337 C56-H106=1.0894 C56-H107=1.0859 C56-H108=1.0869 C57-N9=1.4585 C57-C56=1.5337 C57-C58=1.5529 C57-H109=1.1000 C58-C57=1.5529 C58-C59=1.5018 C58-H110=1.0946 C58-H111=1.0920 C59-C58=1.5018 C59-C60=1.3915 C59-C71=1.3898 C60-C59=1.3915 C60-C61=1.3828 C60-H112=1.0802 C61-C60=1.3828 C61-C62=1.3898 C61-H113=1.0809 C62-C61=1.3898 C62-C63=1.5036 C62-C70=1.3884 C63-C62=1.5036 C63-C64=1.5090 C63-H114=1.0929 C63-H115=1.0922 C64-C63=1.5090 C64-C65=1.3880 C64-C69=1.3903 C65-C64=1.3880 C65-C66=1.3849 C65-H116=1.0815 C66-C65=1.3849 C66-C67=1.3842 C66-H117=1.0808 C67-C66=1.3842 C67-C68=1.3854 C67-H118=1.0805 C68-C67=1.3854 C68-C69=1.3827 C68-H119=1.0810 C69-C64=1.3903 C69-C68=1.3827 C69-H120=1.0808 C70-C62=1.3884 C70-C71=1.3831 C70-H121=1.0812 C71-C59=1.3898 C71-C70=1.3831 C71-H122=1.0807 H72-C24=1.0876 H73-C24=1.0859 H74-C24=1.0872 H75-C25=1.0994 H76-C26=1.0903 H77-C26=1.0950 H78-C28=1.0942 H79-C29=1.0807 H80-C31=1.0943 H81-C31=1.0945 H82-C33=1.0809 H83-C34=1.0807 H84-C35=1.0803 H85-C36=1.0811 H86-C37=1.0813 H87-C38=1.0808 H88-C39=1.0803 H89-C40=1.0879 H90-C40=1.0869 H91-C40=1.0866 H92-C41=1.0977 H93-C42=1.0970 H94-C42=1.0908 H95-C44=1.0806 H96-C45=1.0807 H97-C47=1.0931 H98-C47=1.0934 H99-C49=1.0816 H100-C50=1.0808 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0809 H104-C54=1.0813 H105-C55=1.0819 H106-C56=1.0894 H107-C56=1.0859 H108-C56=1.0869 H109-C57=1.1000 H110-C58=1.0946 H111-C58=1.0920 H112-C60=1.0802 H113-C61=1.0809 H114-C63=1.0929 H115-C63=1.0922 H116-C65=1.0815 H117-C66=1.0808 H118-C67=1.0805 H119-C68=1.0810 H120-C69=1.0808 H121-C70=1.0812 H122-C71=1.0807 N123-Mo8=1.7260 N123-H124=1.0170 H124-N123=1.0170 C H Rav=1.0882 sigma=0.0070 Rmin=1.0802 Rmax=1.1017 63 C C Rav=1.4315 sigma=0.0640 Rmin=1.3823 Rmax=1.5574 54 N H Rav=1.0170 sigma=0.0000 Rmin=1.0170 Rmax=1.0170 1 N C Rav=1.4606 sigma=0.0066 Rmin=1.4532 Rmax=1.4707 9 Mo N Rav=1.9391 sigma=0.1713 Rmin=1.7260 Rmax=2.2522 5 selected bond angles (degree) -------------------- Mo8-N1-C2=125.06 C25-N1-C2=114.12 C25-N1-Mo8=120.48 C3-C2-N1=108.04 H20-C2-N1=111.48 H20-C2-C3=108.76 H21-C2-N1=110.44 H21-C2-C3=110.78 H21-C2-H20=107.35 N4-C3-C2=108.56 H22-C3-C2=108.78 H22-C3-N4=108.39 H23-C3-C2=111.19 H23-C3-N4=111.27 H23-C3-H22=108.59 C5-N4-C3=110.88 Mo8-N4-C3=107.60 Mo8-N4-C5=106.67 C11-N4-C3=109.95 C11-N4-C5=111.04 C11-N4-Mo8=110.60 C6-C5-N4=108.23 H18-C5-N4=108.81 H18-C5-C6=108.35 H19-C5-N4=111.30 H19-C5-C6=111.51 H19-C5-H18=108.56 N7-C6-C5=108.40 H16-C6-C5=108.69 H16-C6-N7=111.36 H17-C6-C5=110.80 H17-C6-N7=110.16 H17-C6-H16=107.43 Mo8-N7-C6=121.25 C41-N7-C6=113.93 C41-N7-Mo8=124.55 N4-Mo8-N1= 76.12 N7-Mo8-N1=107.83 N7-Mo8-N4= 78.70 N9-Mo8-N1=131.78 N9-Mo8-N4= 76.42 N9-Mo8-N7=104.62 N123-Mo8-N1=103.96 N123-Mo8-N4=179.44 N123-Mo8-N7=100.76 N123-Mo8-N9=103.87 C10-N9-Mo8=121.35 C57-N9-Mo8=122.55 C57-N9-C10=115.83 C11-C10-N9=105.92 H12-C10-N9=112.43 H12-C10-C11=110.37 H13-C10-N9=110.75 H13-C10-C11=110.61 H13-C10-H12=106.82 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=349.00 C3-C2-N1-C25=162.29 H20-C2-N1-Mo8=229.55 H20-C2-N1-C25= 42.85 H21-C2-N1-Mo8=110.30 H21-C2-N1-C25=283.60 N4-C3-C2-N1= 34.63 N4-C3-C2-H20=155.78 N4-C3-C2-H21=273.53 H22-C3-C2-N1=276.88 H22-C3-C2-H20= 38.03 H22-C3-C2-H21=155.78 H23-C3-C2-N1=157.34 H23-C3-C2-H20=278.49 H23-C3-C2-H21= 36.25 C5-N4-C3-C2= 75.56 C5-N4-C3-H22=193.55 C5-N4-C3-H23=312.89 Mo8-N4-C3-C2=319.25 Mo8-N4-C3-H22= 77.25 Mo8-N4-C3-H23=196.58 C11-N4-C3-C2=198.74 C11-N4-C3-H22=316.73 C11-N4-C3-H23= 76.07 C6-C5-N4-C3=203.77 C6-C5-N4-Mo8=320.65 C6-C5-N4-C11= 81.22 H18-C5-N4-C3=321.31 H18-C5-N4-Mo8= 78.19 H18-C5-N4-C11=198.76 H19-C5-N4-C3= 80.89 H19-C5-N4-Mo8=197.77 H19-C5-N4-C11=318.34 N7-C6-C5-N4= 43.59 N7-C6-C5-H18=285.75 N7-C6-C5-H19=166.33 H16-C6-C5-N4=164.77 H16-C6-C5-H18= 46.93 H16-C6-C5-H19=287.51 H17-C6-C5-N4=282.60 H17-C6-C5-H18=164.76 H17-C6-C5-H19= 45.34 Mo8-N7-C6-C5=332.51 Mo8-N7-C6-H16=212.99 Mo8-N7-C6-H17= 93.90 C41-N7-C6-C5=146.74 C41-N7-C6-H16= 27.22 C41-N7-C6-H17=268.13 N4-Mo8-N1-C2=350.89 N4-Mo8-N1-C25=177.99 N7-Mo8-N1-C2=277.84 N7-Mo8-N1-C25=104.94 N9-Mo8-N1-C2= 47.85 N9-Mo8-N1-C25=234.95 N123-Mo8-N1-C2=171.46 N123-Mo8-N1-C25=358.56 N1-Mo8-N4-C3= 27.83 N1-Mo8-N4-C5=268.80 N1-Mo8-N4-C11=147.94 N7-Mo8-N4-C3=139.61 N7-Mo8-N4-C5= 20.58 N7-Mo8-N4-C11=259.72 N9-Mo8-N4-C3=247.85 N9-Mo8-N4-C5=128.82 N9-Mo8-N4-C11= 7.97 N123-Mo8-N4-C3=126.11 N123-Mo8-N4-C5= 7.08 N123-Mo8-N4-C11=246.22 N1-Mo8-N7-C6= 75.51 N1-Mo8-N7-C41=261.91 N4-Mo8-N7-C6= 4.25 N4-Mo8-N7-C41=190.66 N9-Mo8-N7-C6=291.69 N9-Mo8-N7-C41=118.09 N123-Mo8-N7-C6=184.12 N123-Mo8-N7-C41= 10.52 C10-N9-Mo8-N1=323.99 C10-N9-Mo8-N4= 20.84 C10-N9-Mo8-N7= 95.09 C10-N9-Mo8-N123=200.35 C57-N9-Mo8-N1=150.34 C57-N9-Mo8-N4=207.19 C57-N9-Mo8-N7=281.44 C57-N9-Mo8-N123= 26.70 C11-C10-N9-Mo8=315.91 C11-C10-N9-C57=129.96 H12-C10-N9-Mo8=195.29 H12-C10-N9-C57= 9.35 H13-C10-N9-Mo8= 75.87 H13-C10-N9-C57=249.93 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 310 : : # atomic orbitals 309 : : # shells 185 : : # electrons 310 : : 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 -167.5886669 -0.167589E+03 0.141E-04 2.26 0.0 T 2 -167.5886669 0.332051E-09 0.258E-04 2.26 34.8 T 3 -167.5886669 -0.490587E-09 0.413E-05 2.26 217.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7182055 -19.5434 ... ... ... ... 149 2.0000 -0.4033862 -10.9767 150 2.0000 -0.4025134 -10.9529 151 2.0000 -0.3991185 -10.8606 152 2.0000 -0.3961223 -10.7790 153 2.0000 -0.3924786 -10.6799 154 2.0000 -0.3875576 -10.5460 155 2.0000 -0.3729729 -10.1491 (HOMO) 156 -0.2897909 -7.8856 (LUMO) 157 -0.2652711 -7.2184 158 -0.2418830 -6.5820 159 -0.2405099 -6.5446 160 -0.2342952 -6.3755 ... ... ... 309 1.6548670 45.0312 ------------------------------------------------------------- HL-Gap 0.0831821 Eh 2.2635 eV Fermi-level -0.3313819 Eh -9.0174 eV SCC (total) 0 d, 0 h, 0 min, 0.188 sec SCC setup ... 0 min, 0.004 sec ( 1.922%) Dispersion ... 0 min, 0.005 sec ( 2.430%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.018 sec ( 9.371%) iterations ... 0 min, 0.055 sec ( 29.447%) molecular gradient ... 0 min, 0.104 sec ( 55.578%) printout ... 0 min, 0.002 sec ( 0.995%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -164.842927477205 Eh :: :: total w/o Gsasa/hb -164.788067586156 Eh :: :: gradient norm 0.000541078848 Eh/a0 :: :: HOMO-LUMO gap 2.263499034827 eV :: ::.................................................:: :: SCC energy -167.588666925264 Eh :: :: -> isotropic ES 0.125412913878 Eh :: :: -> anisotropic ES 0.012685083806 Eh :: :: -> anisotropic XC 0.106676205562 Eh :: :: -> dispersion -0.171016869260 Eh :: :: -> Gsolv -0.099604943163 Eh :: :: -> Gelec -0.044745052114 Eh :: :: -> Gsasa -0.059383770921 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.739380843607 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00054 estimated CPU time 69.71 min estimated wall time 8.72 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.52 4.80 6.74 11.94 14.47 17.04 eigval : 19.45 21.83 23.40 27.86 31.49 34.31 eigval : 36.47 40.55 43.34 48.86 53.67 54.56 eigval : 59.79 65.54 68.11 75.60 93.22 100.21 eigval : 111.21 117.68 136.85 143.33 151.76 152.84 eigval : 164.82 168.66 180.01 185.42 192.74 198.56 eigval : 205.74 211.44 213.66 216.27 224.94 229.81 eigval : 231.71 245.33 250.69 261.62 273.06 277.46 eigval : 282.18 289.07 294.73 299.39 307.33 315.01 eigval : 317.32 334.70 338.61 350.36 357.93 366.83 eigval : 371.41 372.21 372.67 374.29 376.48 379.33 eigval : 382.73 386.28 390.89 392.30 401.03 415.16 eigval : 423.35 426.93 431.29 432.42 446.62 450.03 eigval : 456.46 468.21 492.28 494.98 495.48 523.28 eigval : 533.67 540.02 555.96 573.51 574.96 578.07 eigval : 585.35 590.65 591.04 591.42 596.56 611.28 eigval : 611.50 612.02 643.85 645.93 653.00 656.90 eigval : 659.97 661.68 667.50 681.25 705.18 706.93 eigval : 717.47 740.83 743.08 744.13 762.07 764.80 eigval : 790.12 795.40 803.40 814.78 819.63 829.05 eigval : 836.87 838.84 845.18 850.62 861.65 866.69 eigval : 873.07 873.27 877.44 878.55 880.00 881.49 eigval : 883.20 884.34 889.84 892.71 899.48 900.82 eigval : 902.67 909.10 911.92 912.27 916.43 920.29 eigval : 926.73 928.43 929.49 931.43 932.46 933.03 eigval : 933.10 933.22 934.08 935.36 936.43 936.90 eigval : 938.02 940.69 974.27 978.61 983.71 986.95 eigval : 987.32 987.63 989.87 991.77 996.02 1018.18 eigval : 1020.72 1021.01 1036.55 1041.06 1042.85 1053.24 eigval : 1061.91 1070.69 1074.63 1083.93 1084.18 1084.45 eigval : 1085.18 1086.64 1091.92 1092.82 1100.76 1101.94 eigval : 1118.01 1118.71 1121.27 1125.37 1129.28 1135.80 eigval : 1138.55 1141.57 1145.49 1149.92 1151.56 1154.17 eigval : 1157.16 1160.28 1181.69 1182.73 1184.35 1188.66 eigval : 1191.36 1195.92 1197.94 1199.10 1199.42 1201.23 eigval : 1202.29 1203.81 1205.11 1209.53 1210.06 1211.49 eigval : 1214.16 1214.90 1223.50 1224.83 1226.36 1230.98 eigval : 1234.93 1237.82 1245.16 1252.41 1253.16 1260.81 eigval : 1268.18 1268.79 1275.11 1275.21 1275.67 1286.96 eigval : 1288.73 1292.77 1297.73 1298.65 1303.15 1303.90 eigval : 1305.34 1307.18 1309.17 1318.83 1321.47 1322.53 eigval : 1323.44 1323.99 1324.46 1325.51 1327.26 1328.61 eigval : 1330.44 1330.72 1335.05 1339.41 1345.10 1393.35 eigval : 1401.87 1405.62 1414.14 1418.36 1418.84 1438.63 eigval : 1439.47 1440.61 1449.49 1453.47 1454.40 1455.81 eigval : 1459.23 1460.97 1461.78 1462.92 1464.14 1474.59 eigval : 1477.17 1478.99 1479.43 1480.14 1480.36 1483.37 eigval : 1485.76 1493.56 1495.03 1498.46 1498.90 1499.79 eigval : 1505.81 1506.69 1574.20 1581.86 1583.57 1588.27 eigval : 1590.99 1591.34 1600.87 1602.75 1602.90 1603.65 eigval : 1609.20 1609.96 2842.01 2850.81 2868.85 2872.37 eigval : 2878.85 2896.60 2900.10 2902.69 2909.31 2912.84 eigval : 2921.98 2930.24 2937.83 2940.37 2947.94 2949.72 eigval : 2953.06 2954.39 2957.46 2961.80 2963.88 2966.89 eigval : 2968.18 2975.17 2977.92 2987.27 2989.62 2995.82 eigval : 3010.71 3030.26 3032.60 3042.05 3042.42 3043.51 eigval : 3049.69 3052.11 3052.56 3054.61 3059.91 3060.41 eigval : 3060.41 3064.05 3065.73 3066.61 3067.54 3068.35 eigval : 3068.50 3070.34 3070.48 3070.82 3071.15 3071.51 eigval : 3076.18 3076.49 3077.74 3078.70 3081.11 3081.50 eigval : 3084.38 3084.75 3086.16 3086.53 3088.22 3359.93 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7182054 -19.5434 ... ... ... ... 143 2.0000 -0.4124673 -11.2238 144 2.0000 -0.4116902 -11.2027 145 2.0000 -0.4104050 -11.1677 146 2.0000 -0.4082589 -11.1093 147 2.0000 -0.4073796 -11.0854 148 2.0000 -0.4059471 -11.0464 149 2.0000 -0.4033862 -10.9767 150 2.0000 -0.4025134 -10.9529 151 2.0000 -0.3991185 -10.8606 152 2.0000 -0.3961223 -10.7790 153 2.0000 -0.3924786 -10.6799 154 2.0000 -0.3875577 -10.5460 155 2.0000 -0.3729729 -10.1491 (HOMO) 156 -0.2897908 -7.8856 (LUMO) 157 -0.2652711 -7.2184 158 -0.2418830 -6.5820 159 -0.2405100 -6.5446 160 -0.2342953 -6.3755 161 -0.2317416 -6.3060 162 -0.2311795 -6.2907 163 -0.2307532 -6.2791 164 -0.2300164 -6.2591 165 -0.2289922 -6.2312 166 -0.2265892 -6.1658 ... ... ... 309 1.6548672 45.0312 ------------------------------------------------------------- HL-Gap 0.0831821 Eh 2.2635 eV Fermi-level -0.3313818 Eh -9.0174 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.260 26.736 7.679 2 6 C 3.825 0.010 20.394 6.426 3 6 C 3.821 -0.011 20.760 6.484 4 7 N 3.523 -0.130 23.803 7.246 5 6 C 3.825 -0.013 20.796 6.489 6 6 C 3.860 0.006 20.444 6.430 7 7 N 2.677 -0.244 26.370 7.627 8 42 Mo 5.006 0.649 354.773 38.740 9 7 N 2.680 -0.256 26.648 7.667 10 6 C 3.862 0.008 20.411 6.425 11 6 C 3.801 -0.012 20.792 6.492 12 1 H 0.924 0.070 2.082 2.257 13 1 H 0.923 0.059 2.207 2.323 14 1 H 0.924 0.082 1.963 2.191 15 1 H 0.924 0.068 2.110 2.272 16 1 H 0.924 0.071 2.070 2.250 17 1 H 0.923 0.061 2.193 2.316 18 1 H 0.924 0.082 1.957 2.187 19 1 H 0.924 0.070 2.091 2.261 20 1 H 0.924 0.066 2.134 2.285 21 1 H 0.923 0.058 2.222 2.331 22 1 H 0.924 0.079 1.985 2.204 23 1 H 0.923 0.068 2.113 2.273 24 6 C 3.752 -0.119 22.842 6.816 25 6 C 3.907 0.054 19.621 6.296 26 6 C 3.807 -0.079 22.000 6.677 27 6 C 2.968 0.015 27.669 8.628 28 6 C 2.921 -0.037 28.929 8.820 29 6 C 2.922 -0.040 29.004 8.832 30 6 C 2.968 0.016 27.643 8.624 31 6 C 3.813 -0.070 21.828 6.650 32 6 C 2.969 0.016 27.652 8.625 33 6 C 2.924 -0.037 28.917 8.818 34 6 C 2.919 -0.030 28.757 8.794 35 6 C 2.919 -0.032 28.807 8.802 36 6 C 2.919 -0.031 28.776 8.797 37 6 C 2.924 -0.041 29.011 8.833 38 6 C 2.922 -0.040 28.984 8.829 39 6 C 2.922 -0.039 28.976 8.827 40 6 C 3.752 -0.119 22.843 6.816 41 6 C 3.876 0.050 19.695 6.310 42 6 C 3.808 -0.075 21.918 6.664 43 6 C 2.970 0.008 27.848 8.656 44 6 C 2.923 -0.041 29.011 8.833 45 6 C 2.924 -0.039 28.958 8.825 46 6 C 2.971 0.014 27.688 8.631 47 6 C 3.813 -0.069 21.801 6.646 48 6 C 2.971 0.017 27.637 8.623 49 6 C 2.924 -0.039 28.981 8.828 50 6 C 2.919 -0.032 28.799 8.800 51 6 C 2.920 -0.035 28.867 8.811 52 6 C 2.919 -0.032 28.804 8.801 53 6 C 2.925 -0.038 28.955 8.824 54 6 C 2.922 -0.041 29.016 8.834 55 6 C 2.924 -0.043 29.075 8.843 56 6 C 3.752 -0.116 22.790 6.808 57 6 C 3.889 0.054 19.630 6.299 58 6 C 3.805 -0.073 21.889 6.660 59 6 C 2.966 0.009 27.804 8.649 60 6 C 2.923 -0.044 29.082 8.844 61 6 C 2.923 -0.040 28.995 8.830 62 6 C 2.972 0.014 27.698 8.633 63 6 C 3.814 -0.069 21.817 6.648 64 6 C 2.972 0.016 27.639 8.624 65 6 C 2.924 -0.040 28.993 8.830 66 6 C 2.919 -0.032 28.804 8.801 67 6 C 2.920 -0.035 28.873 8.812 68 6 C 2.919 -0.032 28.801 8.800 69 6 C 2.925 -0.038 28.957 8.825 70 6 C 2.922 -0.041 29.027 8.835 71 6 C 2.925 -0.044 29.092 8.845 72 1 H 0.925 0.052 2.290 2.366 73 1 H 0.925 0.057 2.233 2.337 74 1 H 0.925 0.055 2.257 2.349 75 1 H 0.923 0.062 2.179 2.308 76 1 H 0.924 0.063 2.160 2.298 77 1 H 0.924 0.062 2.180 2.309 78 1 H 0.924 0.062 2.174 2.306 79 1 H 0.926 0.041 2.435 2.440 80 1 H 0.924 0.052 2.297 2.370 81 1 H 0.924 0.056 2.249 2.345 82 1 H 0.926 0.031 2.575 2.509 83 1 H 0.926 0.027 2.628 2.535 84 1 H 0.926 0.027 2.634 2.538 85 1 H 0.926 0.026 2.638 2.540 86 1 H 0.925 0.031 2.566 2.505 87 1 H 0.926 0.036 2.504 2.475 88 1 H 0.926 0.042 2.419 2.432 89 1 H 0.925 0.054 2.273 2.357 90 1 H 0.925 0.054 2.266 2.354 91 1 H 0.925 0.055 2.262 2.352 92 1 H 0.924 0.070 2.085 2.258 93 1 H 0.924 0.061 2.186 2.312 94 1 H 0.924 0.055 2.255 2.348 95 1 H 0.926 0.037 2.492 2.469 96 1 H 0.926 0.030 2.585 2.514 97 1 H 0.924 0.048 2.347 2.396 98 1 H 0.924 0.048 2.350 2.397 99 1 H 0.925 0.029 2.604 2.523 100 1 H 0.926 0.027 2.630 2.536 101 1 H 0.926 0.026 2.637 2.539 102 1 H 0.926 0.029 2.596 2.519 103 1 H 0.926 0.032 2.556 2.500 104 1 H 0.925 0.031 2.569 2.506 105 1 H 0.925 0.034 2.531 2.488 106 1 H 0.925 0.055 2.256 2.349 107 1 H 0.925 0.057 2.229 2.335 108 1 H 0.925 0.054 2.268 2.355 109 1 H 0.923 0.067 2.120 2.277 110 1 H 0.924 0.050 2.320 2.382 111 1 H 0.924 0.056 2.250 2.346 112 1 H 0.926 0.038 2.474 2.460 113 1 H 0.926 0.030 2.588 2.516 114 1 H 0.924 0.052 2.299 2.371 115 1 H 0.924 0.046 2.365 2.405 116 1 H 0.925 0.029 2.596 2.519 117 1 H 0.926 0.026 2.637 2.539 118 1 H 0.926 0.025 2.660 2.550 119 1 H 0.926 0.027 2.629 2.536 120 1 H 0.926 0.034 2.532 2.488 121 1 H 0.926 0.031 2.571 2.507 122 1 H 0.926 0.037 2.494 2.469 123 7 N 1.717 -0.456 32.884 8.481 124 1 H 0.860 0.179 1.219 1.729 Mol. C6AA /au·bohr⁶ : 174068.386279 Mol. C8AA /au·bohr⁸ : 4579612.016115 Mol. α(0) /au : 663.959777 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 3.378 -- 8 Mo 1.135 2 C 0.997 25 C 0.978 2 6 C 3.984 -- 1 N 0.997 3 C 0.988 20 H 0.951 21 H 0.946 3 6 C 3.970 -- 2 C 0.988 4 N 0.972 23 H 0.964 22 H 0.945 4 7 N 3.435 -- 3 C 0.972 5 C 0.969 11 C 0.969 8 Mo 0.361 5 6 C 3.969 -- 6 C 0.989 4 N 0.969 19 H 0.964 18 H 0.948 6 6 C 3.982 -- 7 N 0.993 5 C 0.989 16 H 0.956 17 H 0.942 7 7 N 3.386 -- 8 Mo 1.140 6 C 0.993 41 C 0.983 8 42 Mo 7.210 -- 123 N 2.195 7 N 1.140 9 N 1.138 1 N 1.135 4 N 0.361 9 7 N 3.387 -- 8 Mo 1.138 10 C 0.995 57 C 0.983 10 6 C 3.983 -- 9 N 0.995 11 C 0.984 12 H 0.954 13 H 0.936 11 6 C 3.967 -- 10 C 0.984 4 N 0.969 15 H 0.964 14 H 0.953 12 1 H 0.994 -- 10 C 0.954 13 1 H 0.996 -- 10 C 0.936 14 1 H 0.993 -- 11 C 0.953 15 1 H 0.994 -- 11 C 0.964 16 1 H 0.994 -- 6 C 0.956 17 1 H 0.996 -- 6 C 0.942 18 1 H 0.993 -- 5 C 0.948 19 1 H 0.994 -- 5 C 0.964 20 1 H 0.995 -- 2 C 0.951 21 1 H 0.996 -- 2 C 0.946 22 1 H 0.993 -- 3 C 0.945 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.991 -- 25 C 1.001 74 H 0.982 72 H 0.980 73 H 0.980 25 6 C 3.978 -- 24 C 1.001 1 N 0.978 26 C 0.944 75 H 0.927 26 6 C 3.992 -- 27 C 1.017 76 H 0.969 25 C 0.944 77 H 0.942 27 6 C 3.988 -- 39 C 1.406 28 C 1.389 26 C 1.017 30 C 0.105 28 6 C 3.985 -- 29 C 1.450 27 C 1.389 78 H 0.891 38 C 0.105 29 6 C 3.990 -- 28 C 1.450 30 C 1.401 79 H 0.963 39 C 0.108 30 6 C 3.984 -- 38 C 1.411 29 C 1.401 31 C 1.007 27 C 0.105 31 6 C 3.996 -- 30 C 1.007 32 C 1.002 80 H 0.956 81 H 0.955 32 6 C 3.988 -- 37 C 1.415 33 C 1.409 31 C 1.002 35 C 0.110 33 6 C 3.992 -- 34 C 1.448 32 C 1.409 82 H 0.969 36 C 0.112 34 6 C 3.993 -- 33 C 1.448 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 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.441 32 C 1.415 86 H 0.969 34 C 0.110 38 6 C 3.990 -- 39 C 1.447 30 C 1.411 87 H 0.968 28 C 0.105 39 6 C 3.989 -- 38 C 1.447 27 C 1.406 88 H 0.968 29 C 0.108 40 6 C 3.991 -- 41 C 0.997 90 H 0.982 91 H 0.981 89 H 0.979 41 6 C 3.976 -- 40 C 0.997 7 N 0.983 42 C 0.953 92 H 0.916 42 6 C 3.989 -- 43 C 1.013 94 H 0.969 41 C 0.953 93 H 0.944 43 6 C 3.987 -- 44 C 1.408 55 C 1.407 42 C 1.013 46 C 0.105 44 6 C 3.989 -- 45 C 1.452 43 C 1.408 95 H 0.968 54 C 0.106 45 6 C 3.992 -- 44 C 1.452 46 C 1.407 96 H 0.969 55 C 0.110 46 6 C 3.986 -- 54 C 1.410 45 C 1.407 47 C 1.000 43 C 0.105 47 6 C 3.996 -- 48 C 1.000 46 C 1.000 97 H 0.962 98 H 0.961 48 6 C 3.988 -- 49 C 1.418 53 C 1.406 47 C 1.000 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 3.991 -- 55 C 1.449 46 C 1.410 104 H 0.969 44 C 0.106 55 6 C 3.990 -- 54 C 1.449 43 C 1.407 105 H 0.964 45 C 0.110 56 6 C 3.990 -- 57 C 0.990 108 H 0.982 107 H 0.975 106 H 0.973 57 6 C 3.976 -- 56 C 0.990 9 N 0.983 58 C 0.954 109 H 0.918 58 6 C 3.992 -- 59 C 1.016 111 H 0.965 110 H 0.962 57 C 0.954 59 6 C 3.988 -- 71 C 1.407 60 C 1.402 58 C 1.016 62 C 0.105 60 6 C 3.989 -- 61 C 1.454 59 C 1.402 112 H 0.967 70 C 0.107 61 6 C 3.991 -- 60 C 1.454 62 C 1.406 113 H 0.970 71 C 0.108 62 6 C 3.986 -- 70 C 1.410 61 C 1.406 63 C 1.002 59 C 0.105 63 6 C 3.996 -- 62 C 1.002 64 C 0.994 115 H 0.967 114 H 0.957 64 6 C 3.987 -- 65 C 1.417 69 C 1.407 63 C 0.994 67 C 0.110 65 6 C 3.991 -- 66 C 1.439 64 C 1.417 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 67 C 1.443 65 C 1.439 117 H 0.971 69 C 0.112 67 6 C 3.992 -- 66 C 1.443 68 C 1.433 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.452 67 C 1.433 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.452 64 C 1.407 120 H 0.968 66 C 0.112 70 6 C 3.990 -- 71 C 1.446 62 C 1.410 121 H 0.966 60 C 0.107 71 6 C 3.990 -- 70 C 1.446 59 C 1.407 122 H 0.962 61 C 0.108 72 1 H 0.997 -- 24 C 0.980 73 1 H 0.996 -- 24 C 0.980 74 1 H 0.997 -- 24 C 0.982 75 1 H 0.994 -- 25 C 0.927 76 1 H 0.995 -- 26 C 0.969 77 1 H 0.995 -- 26 C 0.942 78 1 H 0.994 -- 28 C 0.891 79 1 H 0.998 -- 29 C 0.963 80 1 H 0.997 -- 31 C 0.956 81 1 H 0.996 -- 31 C 0.955 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 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.998 -- 38 C 0.968 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.997 -- 40 C 0.979 90 1 H 0.997 -- 40 C 0.982 91 1 H 0.997 -- 40 C 0.981 92 1 H 0.993 -- 41 C 0.916 93 1 H 0.995 -- 42 C 0.944 94 1 H 0.996 -- 42 C 0.969 95 1 H 0.998 -- 44 C 0.968 96 1 H 0.999 -- 45 C 0.969 97 1 H 0.997 -- 47 C 0.962 98 1 H 0.997 -- 47 C 0.961 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 0.998 -- 55 C 0.964 106 1 H 0.996 -- 56 C 0.973 107 1 H 0.997 -- 56 C 0.975 108 1 H 0.997 -- 56 C 0.982 109 1 H 0.994 -- 57 C 0.918 110 1 H 0.997 -- 58 C 0.962 111 1 H 0.996 -- 58 C 0.965 112 1 H 0.998 -- 60 C 0.967 113 1 H 0.999 -- 61 C 0.970 114 1 H 0.997 -- 63 C 0.957 115 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 0.966 122 1 H 0.998 -- 71 C 0.962 123 7 N 3.377 -- 8 Mo 2.195 124 H 0.916 124 1 H 0.966 -- 123 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.912 -9.878 5.359 full: -6.594 -10.149 5.282 33.565 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -19.520 99.402 65.013 -64.063 -87.373 -45.493 q+dip: -20.153 94.287 71.770 -56.880 -91.237 -51.617 full: -20.996 95.986 70.611 -58.121 -88.583 -49.615 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 879.0812512 center of mass at/Å : -2.7931826 -4.2067006 4.4634716 moments of inertia/u·Å² : 0.6930779E+04 0.2929149E+05 0.3283554E+05 rotational constants/cm⁻¹ : 0.2432285E-02 0.5755130E-03 0.5133960E-03 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4533400 2 6 C 3 6 C 1.5255950 3 6 C 4 7 N 1.4659549 4 7 N 5 6 C 1.4683377 5 6 C 6 6 C 1.5258231 6 6 C 7 7 N 1.4532048 1 7 N 8 42 Mo 1.9059155 7 7 N 8 42 Mo 1.9096177 (max) 8 42 Mo 9 7 N 1.9019272 9 7 N 10 6 C 1.4547175 4 7 N 11 6 C 1.4707203 10 6 C 11 6 C 1.5274256 10 6 C 12 1 H 1.0913671 10 6 C 13 1 H 1.0993756 11 6 C 14 1 H 1.0934566 11 6 C 15 1 H 1.0966880 6 6 C 16 1 H 1.0940271 6 6 C 17 1 H 1.1017183 5 6 C 18 1 H 1.0942235 5 6 C 19 1 H 1.0978538 2 6 C 20 1 H 1.0958554 2 6 C 21 1 H 1.1011476 3 6 C 22 1 H 1.0949615 3 6 C 23 1 H 1.0986433 1 7 N 25 6 C 1.4654220 24 6 C 25 6 C 1.5317016 27 6 C 28 6 C 1.3930141 28 6 C 29 6 C 1.3838576 29 6 C 30 6 C 1.3911118 32 6 C 33 6 C 1.3905568 33 6 C 34 6 C 1.3838365 34 6 C 35 6 C 1.3856742 35 6 C 36 6 C 1.3849724 32 6 C 37 6 C 1.3892943 36 6 C 37 6 C 1.3848479 30 6 C 38 6 C 1.3890631 27 6 C 39 6 C 1.3903942 38 6 C 39 6 C 1.3840082 7 7 N 41 6 C 1.4549203 40 6 C 41 6 C 1.5306104 43 6 C 44 6 C 1.3892023 44 6 C 45 6 C 1.3823457 45 6 C 46 6 C 1.3897862 48 6 C 49 6 C 1.3880476 49 6 C 50 6 C 1.3850664 50 6 C 51 6 C 1.3840217 51 6 C 52 6 C 1.3856014 48 6 C 53 6 C 1.3906741 52 6 C 53 6 C 1.3827160 46 6 C 54 6 C 1.3887777 43 6 C 55 6 C 1.3893355 54 6 C 55 6 C 1.3829106 9 7 N 57 6 C 1.4585488 56 6 C 57 6 C 1.5336985 59 6 C 60 6 C 1.3914870 60 6 C 61 6 C 1.3827759 61 6 C 62 6 C 1.3897880 64 6 C 65 6 C 1.3880363 65 6 C 66 6 C 1.3848989 66 6 C 67 6 C 1.3841566 67 6 C 68 6 C 1.3854057 64 6 C 69 6 C 1.3902688 68 6 C 69 6 C 1.3826574 62 6 C 70 6 C 1.3883877 59 6 C 71 6 C 1.3897718 70 6 C 71 6 C 1.3830729 24 6 C 72 1 H 1.0875708 24 6 C 73 1 H 1.0859050 24 6 C 74 1 H 1.0871915 25 6 C 75 1 H 1.0993681 26 6 C 76 1 H 1.0902832 26 6 C 77 1 H 1.0949803 28 6 C 78 1 H 1.0941728 29 6 C 79 1 H 1.0807197 31 6 C 80 1 H 1.0942610 31 6 C 81 1 H 1.0944620 33 6 C 82 1 H 1.0808943 34 6 C 83 1 H 1.0807184 35 6 C 84 1 H 1.0803455 36 6 C 85 1 H 1.0811356 37 6 C 86 1 H 1.0813256 38 6 C 87 1 H 1.0807590 39 6 C 88 1 H 1.0803144 40 6 C 89 1 H 1.0879378 40 6 C 90 1 H 1.0869039 40 6 C 91 1 H 1.0865741 41 6 C 92 1 H 1.0976596 42 6 C 93 1 H 1.0969614 42 6 C 94 1 H 1.0907548 44 6 C 95 1 H 1.0806396 45 6 C 96 1 H 1.0806942 47 6 C 97 1 H 1.0931420 47 6 C 98 1 H 1.0933984 49 6 C 99 1 H 1.0815665 50 6 C 100 1 H 1.0808302 51 6 C 101 1 H 1.0804887 52 6 C 102 1 H 1.0807726 53 6 C 103 1 H 1.0808792 54 6 C 104 1 H 1.0812786 55 6 C 105 1 H 1.0818551 56 6 C 106 1 H 1.0894425 56 6 C 107 1 H 1.0859456 56 6 C 108 1 H 1.0869184 57 6 C 109 1 H 1.0999798 58 6 C 110 1 H 1.0945506 58 6 C 111 1 H 1.0919752 60 6 C 112 1 H 1.0801527 (min) 61 6 C 113 1 H 1.0809072 63 6 C 114 1 H 1.0929155 63 6 C 115 1 H 1.0921613 65 6 C 116 1 H 1.0815410 66 6 C 117 1 H 1.0807575 67 6 C 118 1 H 1.0805485 68 6 C 119 1 H 1.0809670 69 6 C 120 1 H 1.0807992 70 6 C 121 1 H 1.0811588 71 6 C 122 1 H 1.0806884 8 42 Mo 123 7 N 1.7260185 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0882138 1.1017183 1.0801527 6 C 6 C 42 1.4072542 1.5336985 1.3823457 6 C 7 N 9 1.4605740 1.4707203 1.4532048 7 N 42 Mo 4 1.8608697 1.9096177 1.7260185 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.52 4.80 6.74 11.94 14.47 17.04 eigval : 19.45 21.83 23.40 27.86 31.49 34.31 eigval : 36.47 40.55 43.34 48.86 53.67 54.56 eigval : 59.79 65.54 68.11 75.60 93.22 100.21 eigval : 111.21 117.68 136.85 143.33 151.76 152.84 eigval : 164.82 168.66 180.01 185.42 192.74 198.56 eigval : 205.74 211.44 213.66 216.27 224.94 229.81 eigval : 231.71 245.33 250.69 261.62 273.06 277.46 eigval : 282.18 289.07 294.73 299.39 307.33 315.01 eigval : 317.32 334.70 338.61 350.36 357.93 366.83 eigval : 371.41 372.21 372.67 374.29 376.48 379.33 eigval : 382.73 386.28 390.89 392.30 401.03 415.16 eigval : 423.35 426.93 431.29 432.42 446.62 450.03 eigval : 456.46 468.21 492.28 494.98 495.48 523.28 eigval : 533.67 540.02 555.96 573.51 574.96 578.07 eigval : 585.35 590.65 591.04 591.42 596.56 611.28 eigval : 611.50 612.02 643.85 645.93 653.00 656.90 eigval : 659.97 661.68 667.50 681.25 705.18 706.93 eigval : 717.47 740.83 743.08 744.13 762.07 764.80 eigval : 790.12 795.40 803.40 814.78 819.63 829.05 eigval : 836.87 838.84 845.18 850.62 861.65 866.69 eigval : 873.07 873.27 877.44 878.55 880.00 881.49 eigval : 883.20 884.34 889.84 892.71 899.48 900.82 eigval : 902.67 909.10 911.92 912.27 916.43 920.29 eigval : 926.73 928.43 929.49 931.43 932.46 933.03 eigval : 933.10 933.22 934.08 935.36 936.43 936.90 eigval : 938.02 940.69 974.27 978.61 983.71 986.95 eigval : 987.32 987.63 989.87 991.77 996.02 1018.18 eigval : 1020.72 1021.01 1036.55 1041.06 1042.85 1053.24 eigval : 1061.91 1070.69 1074.63 1083.93 1084.18 1084.45 eigval : 1085.18 1086.64 1091.92 1092.82 1100.76 1101.94 eigval : 1118.01 1118.71 1121.27 1125.37 1129.28 1135.80 eigval : 1138.55 1141.57 1145.49 1149.92 1151.56 1154.17 eigval : 1157.16 1160.28 1181.69 1182.73 1184.35 1188.66 eigval : 1191.36 1195.92 1197.94 1199.10 1199.42 1201.23 eigval : 1202.29 1203.81 1205.11 1209.53 1210.06 1211.49 eigval : 1214.16 1214.90 1223.50 1224.83 1226.36 1230.98 eigval : 1234.93 1237.82 1245.16 1252.41 1253.16 1260.81 eigval : 1268.18 1268.79 1275.11 1275.21 1275.67 1286.96 eigval : 1288.73 1292.77 1297.73 1298.65 1303.15 1303.90 eigval : 1305.34 1307.18 1309.17 1318.83 1321.47 1322.53 eigval : 1323.44 1323.99 1324.46 1325.51 1327.26 1328.61 eigval : 1330.44 1330.72 1335.05 1339.41 1345.10 1393.35 eigval : 1401.87 1405.62 1414.14 1418.36 1418.84 1438.63 eigval : 1439.47 1440.61 1449.49 1453.47 1454.40 1455.81 eigval : 1459.23 1460.97 1461.78 1462.92 1464.14 1474.59 eigval : 1477.17 1478.99 1479.43 1480.14 1480.36 1483.37 eigval : 1485.76 1493.56 1495.03 1498.46 1498.90 1499.79 eigval : 1505.81 1506.69 1574.20 1581.86 1583.57 1588.27 eigval : 1590.99 1591.34 1600.87 1602.75 1602.90 1603.65 eigval : 1609.20 1609.96 2842.01 2850.81 2868.85 2872.37 eigval : 2878.85 2896.60 2900.10 2902.69 2909.31 2912.84 eigval : 2921.98 2930.24 2937.83 2940.37 2947.94 2949.72 eigval : 2953.06 2954.39 2957.46 2961.80 2963.88 2966.89 eigval : 2968.18 2975.17 2977.92 2987.27 2989.62 2995.82 eigval : 3010.71 3030.26 3032.60 3042.05 3042.42 3043.51 eigval : 3049.69 3052.11 3052.56 3054.61 3059.91 3060.41 eigval : 3060.41 3064.05 3065.73 3066.61 3067.54 3068.35 eigval : 3068.50 3070.34 3070.48 3070.82 3071.15 3071.51 eigval : 3076.18 3076.49 3077.74 3078.70 3081.11 3081.50 eigval : 3084.38 3084.75 3086.16 3086.53 3088.22 3359.93 reduced masses (amu) 1: 17.78 2: 15.40 3: 13.43 4: 17.67 5: 17.09 6: 14.46 7: 17.25 8: 12.91 9: 14.69 10: 10.98 11: 12.84 12: 13.07 13: 13.68 14: 11.28 15: 14.47 16: 11.39 17: 12.09 18: 13.64 19: 10.48 20: 10.75 21: 11.56 22: 11.77 23: 14.17 24: 11.12 25: 11.61 26: 11.99 27: 10.94 28: 10.39 29: 13.86 30: 10.49 31: 10.57 32: 12.90 33: 10.95 34: 18.90 35: 12.37 36: 11.70 37: 13.06 38: 13.77 39: 14.46 40: 18.39 41: 14.11 42: 15.27 43: 11.73 44: 14.27 45: 10.29 46: 14.78 47: 16.06 48: 21.36 49: 12.62 50: 11.35 51: 14.09 52: 10.96 53: 6.07 54: 8.43 55: 18.60 56: 13.33 57: 9.42 58: 11.08 59: 12.49 60: 8.61 61: 10.17 62: 9.91 63: 13.51 64: 13.37 65: 9.17 66: 11.17 67: 8.89 68: 8.89 69: 8.88 70: 8.20 71: 8.84 72: 10.46 73: 14.67 74: 9.23 75: 9.87 76: 9.18 77: 10.51 78: 10.35 79: 9.73 80: 10.98 81: 10.93 82: 10.26 83: 10.62 84: 10.17 85: 11.92 86: 11.07 87: 10.51 88: 9.64 89: 10.31 90: 10.75 91: 10.50 92: 12.57 93: 10.53 94: 10.00 95: 10.27 96: 10.13 97: 10.80 98: 11.21 99: 11.16 100: 11.15 101: 11.07 102: 11.15 103: 11.18 104: 11.14 105: 9.52 106: 9.50 107: 7.97 108: 8.54 109: 10.18 110: 10.26 111: 9.66 112: 10.74 113: 9.77 114: 9.55 115: 4.94 116: 6.05 117: 5.41 118: 4.51 119: 6.87 120: 6.94 121: 6.53 122: 6.34 123: 8.84 124: 8.94 125: 7.60 126: 9.22 127: 9.38 128: 8.08 129: 7.97 130: 8.52 131: 7.71 132: 7.46 133: 3.48 134: 3.42 135: 3.37 136: 9.11 137: 3.39 138: 3.34 139: 8.38 140: 3.59 141: 8.49 142: 8.41 143: 3.81 144: 3.94 145: 3.71 146: 5.57 147: 5.62 148: 6.00 149: 3.21 150: 3.13 151: 3.04 152: 4.08 153: 4.08 154: 4.41 155: 4.95 156: 5.31 157: 3.97 158: 3.71 159: 3.94 160: 4.26 161: 4.78 162: 5.25 163: 7.61 164: 3.84 165: 7.71 166: 7.42 167: 9.79 168: 10.81 169: 10.90 170: 10.79 171: 18.06 172: 10.43 173: 10.42 174: 8.58 175: 8.70 176: 8.70 177: 7.13 178: 6.94 179: 7.00 180: 6.95 181: 6.24 182: 6.10 183: 8.19 184: 6.71 185: 7.16 186: 7.45 187: 6.79 188: 6.86 189: 7.24 190: 7.92 191: 7.31 192: 8.07 193: 4.17 194: 4.10 195: 4.25 196: 6.88 197: 6.96 198: 3.26 199: 2.95 200: 3.33 201: 8.38 202: 2.12 203: 2.46 204: 2.45 205: 9.17 206: 9.96 207: 1.28 208: 1.32 209: 1.30 210: 3.76 211: 4.63 212: 3.94 213: 2.64 214: 2.08 215: 2.10 216: 2.49 217: 2.46 218: 2.48 219: 4.12 220: 5.31 221: 5.07 222: 5.58 223: 5.10 224: 5.28 225: 7.37 226: 7.79 227: 7.68 228: 5.38 229: 5.36 230: 4.00 231: 7.21 232: 6.75 233: 8.26 234: 4.26 235: 4.72 236: 4.18 237: 6.50 238: 7.17 239: 6.45 240: 3.76 241: 3.34 242: 3.39 243: 3.87 244: 4.97 245: 5.18 246: 4.04 247: 6.95 248: 4.13 249: 4.72 250: 3.89 251: 6.09 252: 4.92 253: 8.93 254: 10.85 255: 10.41 256: 8.28 257: 5.67 258: 9.70 259: 10.29 260: 4.73 261: 5.60 262: 4.10 263: 4.05 264: 3.12 265: 3.07 266: 3.23 267: 9.11 268: 9.26 269: 9.39 270: 8.57 271: 8.64 272: 8.65 273: 1.92 274: 2.16 275: 2.21 276: 2.05 277: 2.25 278: 2.19 279: 1.92 280: 1.94 281: 2.09 282: 1.78 283: 1.81 284: 8.95 285: 9.01 286: 1.88 287: 8.84 288: 1.66 289: 1.61 290: 7.65 291: 3.40 292: 2.89 293: 8.33 294: 9.50 295: 1.67 296: 1.70 297: 11.54 298: 11.53 299: 11.56 300: 11.48 301: 11.47 302: 11.48 303: 11.49 304: 11.48 305: 11.49 306: 11.51 307: 11.52 308: 11.53 309: 1.76 310: 1.79 311: 1.75 312: 1.75 313: 1.76 314: 1.82 315: 1.75 316: 1.75 317: 1.75 318: 1.74 319: 1.75 320: 1.63 321: 1.75 322: 1.97 323: 1.67 324: 1.80 325: 1.71 326: 1.97 327: 1.49 328: 1.72 329: 1.89 330: 1.49 331: 1.72 332: 1.58 333: 1.67 334: 1.73 335: 1.67 336: 1.73 337: 1.75 338: 1.76 339: 1.87 340: 1.93 341: 1.88 342: 1.73 343: 1.46 344: 1.53 345: 1.79 346: 1.56 347: 1.78 348: 1.78 349: 1.77 350: 1.76 351: 1.75 352: 1.76 353: 1.84 354: 1.81 355: 1.78 356: 1.78 357: 1.83 358: 1.83 359: 1.85 360: 1.79 361: 1.86 362: 1.87 363: 1.86 364: 1.85 365: 1.85 366: 1.88 367: 1.88 368: 1.88 369: 1.92 370: 1.92 371: 1.92 372: 1.97 IR intensities (km·mol⁻¹) 1: 0.55 2: 0.64 3: 0.78 4: 0.88 5: 1.44 6: 0.26 7: 0.32 8: 0.09 9: 0.60 10: 0.07 11: 0.23 12: 0.07 13: 0.52 14: 0.00 15: 0.39 16: 0.20 17: 0.36 18: 0.66 19: 0.27 20: 0.45 21: 0.26 22: 0.09 23: 0.78 24: 0.05 25: 0.26 26: 0.35 27: 0.16 28: 0.31 29: 0.47 30: 0.06 31: 0.44 32: 4.71 33: 4.03 34: 7.02 35: 0.42 36: 0.07 37: 0.15 38: 0.24 39: 0.10 40: 0.89 41: 1.04 42: 1.24 43: 1.18 44: 0.65 45: 0.27 46: 2.25 47: 0.98 48: 3.13 49: 0.32 50: 0.43 51: 2.26 52: 0.56 53: 0.91 54: 1.35 55: 8.49 56: 10.56 57: 1.51 58: 3.47 59: 9.84 60: 0.61 61: 6.24 62: 3.22 63: 2.91 64: 6.03 65: 6.54 66: 19.28 67: 0.56 68: 0.07 69: 0.01 70: 0.11 71: 0.42 72: 5.63 73: 16.36 74: 0.64 75: 13.36 76: 4.11 77: 7.24 78: 2.93 79: 8.72 80: 5.82 81: 16.82 82: 0.60 83: 28.12 84: 5.13 85: 13.39 86: 20.39 87: 0.53 88: 7.81 89: 0.85 90: 7.56 91: 3.41 92: 25.99 93: 6.28 94: 3.27 95: 1.93 96: 6.80 97: 2.27 98: 1.11 99: 0.02 100: 0.87 101: 12.93 102: 0.38 103: 0.31 104: 0.03 105: 8.53 106: 16.59 107: 16.97 108: 61.95 109: 2.99 110: 1.78 111: 3.18 112: 0.87 113: 4.69 114: 0.87 115:104.42 116: 28.33 117: 1.91 118: 23.20 119: 25.66 120: 10.16 121: 5.60 122: 24.28 123: 3.80 124: 2.99 125: 9.35 126: 4.24 127: 7.54 128: 19.98 129: 10.19 130: 21.37 131: 15.69 132: 7.39 133: 1.55 134: 0.23 135: 0.10 136: 2.31 137: 0.01 138: 0.13 139: 2.20 140: 0.90 141: 1.61 142: 1.38 143: 0.08 144: 2.24 145: 1.76 146: 3.27 147: 0.19 148: 9.52 149: 0.74 150: 3.00 151: 1.64 152: 1.79 153: 0.03 154: 6.27 155: 8.21 156: 3.47 157: 0.78 158: 0.18 159: 0.49 160: 2.26 161: 1.62 162: 2.07 163: 1.13 164: 3.37 165: 22.89 166: 11.47 167: 23.50 168: 3.34 169: 2.36 170: 1.91 171: 53.95 172: 53.08 173: 42.87 174: 4.66 175: 1.73 176: 4.92 177: 3.00 178: 6.35 179: 13.43 180: 24.15 181: 9.51 182: 3.96 183: 23.17 184: 44.66 185: 6.00 186: 14.25 187: 0.70 188: 0.81 189: 21.46 190: 76.51 191: 16.83 192: 8.39 193: 0.85 194: 2.46 195: 0.36 196: 16.76 197: 6.26 198: 0.68 199: 2.56 200: 4.63 201: 57.26 202: 3.97 203: 3.87 204: 1.72 205: 34.06 206: 28.82 207: 0.10 208: 0.04 209: 0.04 210: 10.00 211: 19.99 212: 14.04 213: 4.92 214: 1.27 215: 4.40 216: 7.68 217: 16.48 218: 11.84 219: 4.94 220: 22.00 221: 50.59 222: 6.76 223: 15.80 224: 8.25 225: 12.37 226: 29.44 227: 16.35 228: 23.07 229: 22.08 230: 31.78 231: 1.82 232: 1.73 233: 12.44 234: 5.28 235: 5.92 236: 10.50 237: 0.69 238: 5.83 239: 21.30 240: 3.08 241: 0.67 242: 0.95 243: 7.54 244: 8.67 245: 13.75 246: 25.17 247: 4.15 248: 29.72 249: 1.23 250: 15.77 251: 0.21 252: 11.10 253: 4.17 254: 1.83 255: 4.11 256: 2.86 257: 9.38 258: 6.07 259: 2.38 260: 7.27 261: 1.38 262: 1.33 263: 2.55 264: 4.92 265: 7.67 266: 7.68 267: 0.43 268: 1.42 269: 3.12 270: 3.68 271: 1.93 272: 2.73 273: 8.19 274: 0.73 275: 3.77 276: 0.10 277: 0.50 278: 0.39 279: 3.68 280: 0.31 281: 1.81 282: 0.23 283: 3.48 284: 1.87 285: 6.42 286: 2.13 287: 11.89 288: 4.80 289: 2.35 290: 33.88 291: 3.42 292: 3.17 293: 36.61 294: 17.75 295: 6.81 296: 4.08 297: 0.35 298: 0.60 299: 0.21 300: 0.13 301: 0.10 302: 0.14 303: 14.90 304: 18.86 305: 15.39 306: 2.65 307: 1.13 308: 0.47 309: 29.58 310: 37.90 311: 64.11 312: 14.22 313: 34.29 314:156.58 315: 16.29 316: 34.80 317: 51.35 318: 54.45 319: 47.86 320: 26.19 321: 68.13 322: 27.18 323: 19.54 324: 50.24 325: 11.33 326: 36.37 327: 56.66 328: 15.43 329: 19.57 330: 59.00 331: 14.27 332: 72.15 333: 36.08 334: 39.44 335: 18.71 336: 39.95 337: 40.50 338: 28.43 339: 30.72 340: 17.32 341: 44.56 342: 34.74 343: 27.20 344: 26.84 345: 54.06 346: 24.95 347: 27.09 348: 27.08 349: 17.26 350: 2.00 351: 2.09 352: 9.95 353:103.25 354: 39.47 355: 5.56 356: 50.83 357: 94.00 358: 69.83 359: 90.41 360: 28.10 361:175.76 362:160.38 363:123.19 364: 17.01 365:129.08 366: 46.33 367: 15.89 368: 36.79 369: 64.59 370: 51.70 371: 52.68 372: 9.17 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 ................................................... : SETUP : :.................................................: : # frequencies 366 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.52 -3.00721 ( 0.00%) -1.84266 (100.00%) -1.84269 2 4.80 -2.82287 ( 0.01%) -1.75050 ( 99.99%) -1.75059 3 6.74 -2.62206 ( 0.03%) -1.65010 ( 99.97%) -1.65042 4 11.94 -2.28366 ( 0.32%) -1.48089 ( 99.68%) -1.48349 5 14.47 -2.16979 ( 0.70%) -1.42394 ( 99.30%) -1.42913 6 17.04 -2.07297 ( 1.33%) -1.37551 ( 98.67%) -1.38478 7 19.45 -1.99442 ( 2.24%) -1.33621 ( 97.76%) -1.35095 8 21.83 -1.92613 ( 3.51%) -1.30204 ( 96.49%) -1.32392 9 23.40 -1.88505 ( 4.58%) -1.28148 ( 95.42%) -1.30910 10 27.86 -1.78183 ( 8.79%) -1.22980 ( 91.21%) -1.27833 11 31.49 -1.70934 ( 13.60%) -1.19349 ( 86.40%) -1.26363 12 34.31 -1.65871 ( 18.14%) -1.16813 ( 81.86%) -1.25714 13 36.47 -1.62264 ( 22.05%) -1.15005 ( 77.95%) -1.25427 14 40.55 -1.55987 ( 30.21%) -1.11857 ( 69.79%) -1.25187 15 43.34 -1.52060 ( 36.09%) -1.09887 ( 63.91%) -1.25107 16 48.86 -1.44992 ( 47.69%) -1.06339 ( 52.31%) -1.24773 17 53.67 -1.39456 ( 57.04%) -1.03557 ( 42.96%) -1.24032 18 54.56 -1.38490 ( 58.63%) -1.03071 ( 41.37%) -1.23839 19 59.79 -1.33102 ( 67.15%) -1.00360 ( 32.85%) -1.22346 20 65.54 -1.27702 ( 74.69%) -0.97639 ( 25.31%) -1.20094 21 68.11 -1.25435 ( 77.50%) -0.96496 ( 22.50%) -1.18923 22 75.60 -1.19316 ( 83.94%) -0.93406 ( 16.06%) -1.15155 23 93.22 -1.07074 ( 92.36%) -0.87200 ( 7.64%) -1.05555 24 100.21 -1.02869 ( 94.16%) -0.85059 ( 5.84%) -1.01829 25 111.21 -0.96831 ( 96.07%) -0.81974 ( 3.93%) -0.96247 26 117.68 -0.93561 ( 96.84%) -0.80297 ( 3.16%) -0.93142 27 136.85 -0.84896 ( 98.25%) -0.75827 ( 1.75%) -0.84737 28 143.33 -0.82259 ( 98.54%) -0.74458 ( 1.46%) -0.82145 29 151.76 -0.79010 ( 98.84%) -0.72763 ( 1.16%) -0.78937 30 152.84 -0.78610 ( 98.87%) -0.72554 ( 1.13%) -0.78542 31 164.82 -0.74350 ( 99.16%) -0.70318 ( 0.84%) -0.74316 32 168.66 -0.73058 ( 99.23%) -0.69636 ( 0.77%) -0.73032 33 180.01 -0.69417 ( 99.41%) -0.67706 ( 0.59%) -0.69407 34 185.42 -0.67774 ( 99.47%) -0.66830 ( 0.53%) -0.67769 35 192.74 -0.65633 ( 99.55%) -0.65683 ( 0.45%) -0.65634 36 198.56 -0.63995 ( 99.60%) -0.64801 ( 0.40%) -0.63999 37 205.74 -0.62049 ( 99.65%) -0.63749 ( 0.35%) -0.62055 38 211.44 -0.60561 ( 99.69%) -0.62939 ( 0.31%) -0.60568 39 213.66 -0.59993 ( 99.70%) -0.62630 ( 0.30%) -0.60001 40 216.27 -0.59334 ( 99.72%) -0.62270 ( 0.28%) -0.59342 41 224.94 -0.57213 ( 99.76%) -0.61105 ( 0.24%) -0.57222 42 229.81 -0.56066 ( 99.78%) -0.60472 ( 0.22%) -0.56076 43 231.71 -0.55625 ( 99.78%) -0.60228 ( 0.22%) -0.55635 44 245.33 -0.52590 ( 99.83%) -0.58535 ( 0.17%) -0.52600 45 250.69 -0.51451 ( 99.84%) -0.57894 ( 0.16%) -0.51462 46 261.62 -0.49222 ( 99.87%) -0.56630 ( 0.13%) -0.49232 47 273.06 -0.47011 ( 99.89%) -0.55363 ( 0.11%) -0.47020 48 277.46 -0.46192 ( 99.89%) -0.54889 ( 0.11%) -0.46201 49 282.18 -0.45330 ( 99.90%) -0.54389 ( 0.10%) -0.45339 50 289.07 -0.44109 ( 99.91%) -0.53675 ( 0.09%) -0.44118 51 294.73 -0.43131 ( 99.92%) -0.53100 ( 0.08%) -0.43140 52 299.39 -0.42347 ( 99.92%) -0.52636 ( 0.08%) -0.42355 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.336E+31 34414.923 206.431 220.275 ROT 0.197E+09 888.752 2.981 40.937 INT 0.663E+39 35303.675 209.412 261.213 TR 0.252E+29 1481.254 4.968 46.176 TOT 36784.9290 214.3801 307.3890 1286.1158 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.586205E-01 0.109570E+01 0.146050E+00 0.949653E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -163.893274651419 Eh :: ::.................................................:: :: total energy -164.842927469339 Eh :: :: zero point energy 1.037082758458 Eh :: :: G(RRHO) w/o ZPVE -0.087429940538 Eh :: :: G(RRHO) contrib. 0.949652817920 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -164.842927469339 Eh | | TOTAL ENTHALPY -163.747224195160 Eh | | TOTAL FREE ENERGY -163.893274651419 Eh | | GRADIENT NORM 0.000541079095 Eh/α | | HOMO-LUMO GAP 2.263500664580 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:28.764 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 29.296 sec * cpu-time: 0 d, 0 h, 11 min, 36.421 sec * ratio c/w: 7.799 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.198 sec * cpu-time: 0 d, 0 h, 0 min, 1.583 sec * ratio c/w: 7.989 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 24.290 sec * cpu-time: 0 d, 0 h, 3 min, 13.998 sec * ratio c/w: 7.987 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 4.248 sec * cpu-time: 0 d, 0 h, 8 min, 18.966 sec * ratio c/w: 7.766 speedup