----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.427 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 142 : : # electrons 273 : : 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 -154.0056738 -0.154006E+03 0.708E+00 1.07 0.0 T 2 -151.4925548 0.251312E+01 0.899E+00 0.05 1.0 T 3 -155.4834686 -0.399091E+01 0.332E+00 0.87 1.0 T 4 -155.6244449 -0.140976E+00 0.228E+00 0.44 1.0 T 5 -155.6219885 0.245646E-02 0.211E+00 0.53 1.0 T 6 -155.3992298 0.222759E+00 0.247E+00 0.77 1.0 T 7 -155.6372785 -0.238049E+00 0.197E+00 0.61 1.0 T 8 -155.6420963 -0.481780E-02 0.122E+00 0.44 1.0 T 9 -155.6573100 -0.152137E-01 0.479E-01 0.48 1.0 T 10 -155.6608757 -0.356571E-02 0.132E-01 0.48 1.0 T 11 -155.6611723 -0.296538E-03 0.966E-02 0.50 1.0 T 12 -155.6612673 -0.950539E-04 0.365E-02 0.50 1.0 T 13 -155.6612558 0.115272E-04 0.441E-02 0.49 1.0 T 14 -155.6612923 -0.364599E-04 0.206E-02 0.50 1.0 T 15 -155.6612977 -0.539197E-05 0.548E-03 0.50 1.9 T 16 -155.6612971 0.565613E-06 0.697E-03 0.50 1.5 T 17 -155.6612979 -0.800850E-06 0.302E-03 0.50 3.5 T 18 -155.6612981 -0.203382E-06 0.864E-04 0.50 12.3 T 19 -155.6612981 -0.181208E-07 0.328E-04 0.50 32.3 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8605913 -23.4179 ... ... ... ... 131 2.0000 -0.4209659 -11.4551 132 2.0000 -0.4205221 -11.4430 133 2.0000 -0.4161392 -11.3237 134 2.0000 -0.3977821 -10.8242 135 2.0000 -0.3856129 -10.4931 136 1.9987 -0.3682340 -10.0202 137 1.0012 -0.3555977 -9.6763 (HOMO) 138 0.0001 -0.3371921 -9.1755 (LUMO) 139 -0.3286200 -8.9422 140 -0.3247405 -8.8366 141 -0.3201622 -8.7121 142 -0.3138235 -8.5396 ... ... ... 250 1.3407289 36.4831 ------------------------------------------------------------- HL-Gap 0.0184056 Eh 0.5008 eV Fermi-level -0.3541554 Eh -9.6371 eV SCC (total) 0 d, 0 h, 0 min, 0.266 sec SCC setup ... 0 min, 0.003 sec ( 1.165%) Dispersion ... 0 min, 0.003 sec ( 0.998%) classical contributions ... 0 min, 0.000 sec ( 0.115%) integral evaluation ... 0 min, 0.012 sec ( 4.600%) iterations ... 0 min, 0.208 sec ( 78.134%) molecular gradient ... 0 min, 0.038 sec ( 14.448%) printout ... 0 min, 0.001 sec ( 0.518%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.909762256533 Eh :: :: total w/o Gsasa/hb -153.869376188107 Eh :: :: gradient norm 0.092168083580 Eh/a0 :: :: HOMO-LUMO gap 0.500841622988 eV :: ::.................................................:: :: SCC energy -155.661298120652 Eh :: :: -> isotropic ES 0.305673773491 Eh :: :: -> anisotropic ES -0.010781597131 Eh :: :: -> anisotropic XC 0.059954456633 Eh :: :: -> dispersion -0.124706341608 Eh :: :: -> Gsolv -0.099012043101 Eh :: :: -> Gelec -0.058625974675 Eh :: :: -> Gsasa -0.044909948298 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.747757622579 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000010 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 1.0023714306248587E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010077 0.010164 0.010248 0.010324 0.010523 0.010696 0.010764 0.010881 0.010991 0.011107 0.011320 Highest eigenvalues 2.077479 2.087871 2.094232 2.115856 2.116013 2.120808 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.6612981 -0.155661E+03 0.218E-04 0.50 0.0 T 2 -155.6612981 0.134162E-08 0.524E-04 0.50 20.2 T 3 -155.6612981 -0.189968E-08 0.656E-05 0.50 161.5 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.038 sec * total energy : -153.9097623 Eh change -0.2428067E-08 Eh gradient norm : 0.0921714 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3751505 α lambda -0.1822881E-01 maximum displ.: 0.1456078 α in ANC's #65, #28, #43, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.7382205 -0.155738E+03 0.263E-01 0.53 0.0 T 2 -155.7261520 0.120685E-01 0.883E-01 0.67 1.0 T 3 -155.7389839 -0.128319E-01 0.198E-01 0.60 1.0 T 4 -155.7400605 -0.107663E-02 0.139E-01 0.53 1.0 T 5 -155.7403564 -0.295917E-03 0.942E-02 0.55 1.0 T 6 -155.7405568 -0.200421E-03 0.287E-02 0.56 1.0 T 7 -155.7405848 -0.280046E-04 0.869E-03 0.55 1.2 T 8 -155.7405857 -0.829983E-06 0.752E-03 0.55 1.4 T 9 -155.7405867 -0.103069E-05 0.286E-03 0.55 3.7 T 10 -155.7405867 -0.185363E-07 0.127E-03 0.55 8.3 T 11 -155.7405868 -0.547706E-07 0.693E-04 0.55 15.3 T 12 -155.7405868 -0.116706E-07 0.658E-04 0.55 16.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.038 sec * total energy : -153.9229712 Eh change -0.1320891E-01 Eh gradient norm : 0.0406540 Eh/α predicted -0.1040455E-01 ( -21.23%) displ. norm : 0.4881212 α lambda -0.1004301E-01 maximum displ.: 0.1701922 α in ANC's #65, #29, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.7954605 -0.155795E+03 0.229E-01 0.53 0.0 T 2 -155.7878035 0.765699E-02 0.630E-01 0.65 1.0 T 3 -155.7960699 -0.826640E-02 0.177E-01 0.59 1.0 T 4 -155.7973061 -0.123618E-02 0.105E-01 0.55 1.0 T 5 -155.7975962 -0.290132E-03 0.486E-02 0.58 1.0 T 6 -155.7976661 -0.698019E-04 0.219E-02 0.57 1.0 T 7 -155.7976726 -0.653328E-05 0.868E-03 0.57 1.2 T 8 -155.7976719 0.656779E-06 0.757E-03 0.57 1.4 T 9 -155.7976732 -0.126198E-05 0.238E-03 0.57 4.5 T 10 -155.7976733 -0.952179E-07 0.123E-03 0.57 8.6 T 11 -155.7976733 -0.354959E-07 0.687E-04 0.57 15.4 T 12 -155.7976733 -0.151040E-07 0.301E-04 0.57 35.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -153.9282136 Eh change -0.5242415E-02 Eh gradient norm : 0.0231588 Eh/α predicted -0.6217944E-02 ( 18.61%) displ. norm : 0.4678036 α lambda -0.4696318E-02 maximum displ.: 0.1455568 α in ANC's #28, #11, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.8014940 -0.155801E+03 0.418E-01 0.64 0.0 T 2 -155.7907969 0.106972E-01 0.112E+00 0.73 1.0 T 3 -155.8039790 -0.131821E-01 0.123E-01 0.66 1.0 T 4 -155.8032039 0.775107E-03 0.202E-01 0.63 1.0 T 5 -155.8043176 -0.111376E-02 0.341E-02 0.65 1.0 T 6 -155.8043278 -0.102023E-04 0.187E-02 0.64 1.0 T 7 -155.8043300 -0.214698E-05 0.866E-03 0.64 1.2 T 8 -155.8043314 -0.139044E-05 0.239E-03 0.64 4.4 T 9 -155.8043316 -0.235686E-06 0.228E-03 0.64 4.6 T 10 -155.8043318 -0.180417E-06 0.120E-03 0.65 8.8 T 11 -155.8043318 -0.259465E-07 0.561E-04 0.64 18.9 T 12 -155.8043318 0.410978E-10 0.435E-04 0.65 24.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -153.9293958 Eh change -0.1182219E-02 Eh gradient norm : 0.0379288 Eh/α predicted -0.2862088E-02 ( 142.09%) displ. norm : 0.2983591 α lambda -0.3694273E-02 maximum displ.: 0.0905303 α in ANC's #20, #11, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.7973812 -0.155797E+03 0.254E-01 0.60 0.0 T 2 -155.7934825 0.389876E-02 0.633E-01 0.60 1.0 T 3 -155.7986631 -0.518059E-02 0.828E-02 0.62 1.0 T 4 -155.7986320 0.310207E-04 0.878E-02 0.60 1.0 T 5 -155.7989401 -0.308051E-03 0.537E-02 0.62 1.0 T 6 -155.7990080 -0.678856E-04 0.105E-02 0.61 1.0 T 7 -155.7990101 -0.216079E-05 0.714E-03 0.62 1.5 T 8 -155.7990106 -0.462432E-06 0.389E-03 0.62 2.7 T 9 -155.7990106 -0.321437E-07 0.167E-03 0.62 6.3 T 10 -155.7990107 -0.384232E-07 0.115E-03 0.62 9.2 T 11 -155.7990107 -0.388438E-07 0.430E-04 0.62 24.6 T 12 -155.7990107 -0.306548E-08 0.260E-04 0.62 40.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -153.9318311 Eh change -0.2435301E-02 Eh gradient norm : 0.0112708 Eh/α predicted -0.2011565E-02 ( -17.40%) displ. norm : 0.4783267 α lambda -0.1913909E-02 maximum displ.: 0.1633550 α in ANC's #9, #11, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.7978816 -0.155798E+03 0.137E-01 0.57 0.0 T 2 -155.7968805 0.100110E-02 0.175E-01 0.63 1.0 T 3 -155.7983045 -0.142398E-02 0.929E-02 0.58 1.0 T 4 -155.7983509 -0.464573E-04 0.694E-02 0.59 1.0 T 5 -155.7983724 -0.214419E-04 0.307E-02 0.59 1.0 T 6 -155.7983930 -0.206157E-04 0.104E-02 0.60 1.0 T 7 -155.7983966 -0.366655E-05 0.629E-03 0.59 1.7 T 8 -155.7983968 -0.121959E-06 0.259E-03 0.60 4.1 T 9 -155.7983969 -0.183803E-06 0.774E-04 0.60 13.7 T 10 -155.7983970 -0.109658E-07 0.599E-04 0.60 17.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -153.9333109 Eh change -0.1479824E-02 Eh gradient norm : 0.0088802 Eh/α predicted -0.1175913E-02 ( -20.54%) displ. norm : 0.5889175 α lambda -0.1615823E-02 maximum displ.: 0.2222010 α in ANC's #9, #11, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.8003784 -0.155800E+03 0.163E-01 0.53 0.0 T 2 -155.7984289 0.194954E-02 0.234E-01 0.60 1.0 T 3 -155.8013750 -0.294612E-02 0.729E-02 0.55 1.0 T 4 -155.8013858 -0.107996E-04 0.595E-02 0.56 1.0 T 5 -155.8013803 0.551206E-05 0.516E-02 0.56 1.0 T 6 -155.8014168 -0.365290E-04 0.116E-02 0.56 1.0 T 7 -155.8014195 -0.271657E-05 0.721E-03 0.56 1.5 T 8 -155.8014198 -0.279405E-06 0.190E-03 0.56 5.6 T 9 -155.8014198 -0.493678E-07 0.817E-04 0.56 13.0 T 10 -155.8014198 -0.158369E-07 0.781E-04 0.56 13.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.038 sec * total energy : -153.9345378 Eh change -0.1226832E-02 Eh gradient norm : 0.0083518 Eh/α predicted -0.1088122E-02 ( -11.31%) displ. norm : 0.5762389 α lambda -0.1205610E-02 maximum displ.: 0.2575303 α in ANC's #11, #9, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.8057941 -0.155806E+03 0.150E-01 0.53 0.0 T 2 -155.8043670 0.142702E-02 0.225E-01 0.60 1.0 T 3 -155.8062857 -0.191865E-02 0.980E-02 0.55 1.0 T 4 -155.8063303 -0.446161E-04 0.550E-02 0.55 1.0 T 5 -155.8063342 -0.384723E-05 0.379E-02 0.55 1.0 T 6 -155.8063474 -0.132157E-04 0.977E-03 0.55 1.1 T 7 -155.8063492 -0.181563E-05 0.440E-03 0.55 2.4 T 8 -155.8063492 -0.222950E-07 0.194E-03 0.55 5.5 T 9 -155.8063493 -0.504204E-07 0.862E-04 0.55 12.3 T 10 -155.8063493 -0.161690E-07 0.588E-04 0.55 18.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9353877 Eh change -0.8499338E-03 Eh gradient norm : 0.0081849 Eh/α predicted -0.8029784E-03 ( -5.52%) displ. norm : 0.5621318 α lambda -0.1104851E-02 maximum displ.: 0.2281702 α in ANC's #9, #11, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.8102784 -0.155810E+03 0.137E-01 0.50 0.0 T 2 -155.8094323 0.846100E-03 0.169E-01 0.53 1.0 T 3 -155.8106837 -0.125133E-02 0.660E-02 0.50 1.0 T 4 -155.8107425 -0.588306E-04 0.517E-02 0.51 1.0 T 5 -155.8107431 -0.570263E-06 0.485E-02 0.51 1.0 T 6 -155.8107734 -0.303129E-04 0.633E-03 0.51 1.7 T 7 -155.8107735 -0.827429E-07 0.627E-03 0.51 1.7 T 8 -155.8107738 -0.331828E-06 0.161E-03 0.51 6.6 T 9 -155.8107738 -0.187559E-07 0.798E-04 0.51 13.3 T 10 -155.8107738 -0.362052E-07 0.487E-04 0.51 21.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9360688 Eh change -0.6811274E-03 Eh gradient norm : 0.0094078 Eh/α predicted -0.7269906E-03 ( 6.73%) displ. norm : 0.4449333 α lambda -0.7256047E-03 maximum displ.: 0.1862803 α in ANC's #11, #9, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.8131752 -0.155813E+03 0.112E-01 0.50 0.0 T 2 -155.8129650 0.210226E-03 0.193E-01 0.49 1.0 T 3 -155.8132522 -0.287232E-03 0.589E-02 0.50 1.0 T 4 -155.8132592 -0.690317E-05 0.403E-02 0.49 1.0 T 5 -155.8132618 -0.267472E-05 0.219E-02 0.50 1.0 T 6 -155.8132662 -0.437722E-05 0.658E-03 0.49 1.6 T 7 -155.8132667 -0.495778E-06 0.358E-03 0.50 3.0 T 8 -155.8132669 -0.168696E-06 0.120E-03 0.50 8.8 T 9 -155.8132669 -0.108930E-07 0.631E-04 0.50 16.8 T 10 -155.8132669 -0.681149E-08 0.365E-04 0.50 29.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9365921 Eh change -0.5232570E-03 Eh gradient norm : 0.0080836 Eh/α predicted -0.4346348E-03 ( -16.94%) displ. norm : 0.5476585 α lambda -0.7638423E-03 maximum displ.: 0.2230398 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.8094289 -0.155809E+03 0.114E-01 0.50 0.0 T 2 -155.8092018 0.227103E-03 0.135E-01 0.49 1.0 T 3 -155.8095162 -0.314368E-03 0.620E-02 0.50 1.0 T 4 -155.8095435 -0.273281E-04 0.555E-02 0.50 1.0 T 5 -155.8095498 -0.633483E-05 0.195E-02 0.50 1.0 T 6 -155.8095546 -0.476310E-05 0.755E-03 0.50 1.4 T 7 -155.8095552 -0.574878E-06 0.299E-03 0.50 3.5 T 8 -155.8095552 0.231483E-07 0.213E-03 0.50 5.0 T 9 -155.8095554 -0.199890E-06 0.111E-03 0.50 9.5 T 10 -155.8095554 -0.344561E-07 0.450E-04 0.50 23.5 T 11 -155.8095554 -0.231518E-08 0.251E-04 0.50 42.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.038 sec * total energy : -153.9370613 Eh change -0.4692550E-03 Eh gradient norm : 0.0172725 Eh/α predicted -0.4964720E-03 ( 5.80%) displ. norm : 0.4038902 α lambda -0.5526879E-03 maximum displ.: 0.1449899 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.8083152 -0.155808E+03 0.138E-01 0.49 0.0 T 2 -155.8071656 0.114953E-02 0.342E-01 0.49 1.0 T 3 -155.8085893 -0.142370E-02 0.496E-02 0.50 1.0 T 4 -155.8086020 -0.127176E-04 0.369E-02 0.49 1.0 T 5 -155.8086069 -0.483599E-05 0.240E-02 0.50 1.0 T 6 -155.8086175 -0.106379E-04 0.614E-03 0.50 1.7 T 7 -155.8086184 -0.876290E-06 0.255E-03 0.50 4.2 T 8 -155.8086187 -0.310473E-06 0.120E-03 0.50 8.9 T 9 -155.8086187 -0.360976E-07 0.743E-04 0.50 14.3 T 10 -155.8086188 -0.194873E-07 0.482E-04 0.50 22.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -153.9374395 Eh change -0.3782091E-03 Eh gradient norm : 0.0075280 Eh/α predicted -0.3214234E-03 ( -15.01%) displ. norm : 0.4422154 α lambda -0.4375608E-03 maximum displ.: 0.1671761 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.8080097 -0.155808E+03 0.744E-02 0.49 0.0 T 2 -155.8079533 0.563651E-04 0.895E-02 0.48 1.0 T 3 -155.8080270 -0.736257E-04 0.482E-02 0.49 1.0 T 4 -155.8080240 0.297047E-05 0.384E-02 0.49 1.0 T 5 -155.8080399 -0.158830E-04 0.116E-02 0.49 1.0 T 6 -155.8080411 -0.123645E-05 0.419E-03 0.49 2.5 T 7 -155.8080411 0.325900E-08 0.248E-03 0.49 4.3 T 8 -155.8080412 -0.952653E-07 0.103E-03 0.49 10.3 T 9 -155.8080412 -0.363031E-07 0.425E-04 0.49 24.9 T 10 -155.8080412 0.856915E-09 0.265E-04 0.49 40.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9377721 Eh change -0.3325662E-03 Eh gradient norm : 0.0084964 Eh/α predicted -0.2615642E-03 ( -21.35%) displ. norm : 0.4525636 α lambda -0.4829244E-03 maximum displ.: 0.1777594 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.8113548 -0.155811E+03 0.924E-02 0.49 0.0 T 2 -155.8109643 0.390476E-03 0.135E-01 0.51 1.0 T 3 -155.8114692 -0.504867E-03 0.411E-02 0.49 1.0 T 4 -155.8114704 -0.121793E-05 0.286E-02 0.50 1.0 T 5 -155.8114835 -0.131040E-04 0.938E-03 0.50 1.1 T 6 -155.8114843 -0.762170E-06 0.540E-03 0.50 2.0 T 7 -155.8114846 -0.311125E-06 0.264E-03 0.50 4.0 T 8 -155.8114848 -0.244521E-06 0.149E-03 0.50 7.1 T 9 -155.8114849 -0.276699E-07 0.424E-04 0.50 25.0 T 10 -155.8114849 0.896193E-09 0.263E-04 0.50 40.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9381395 Eh change -0.3673957E-03 Eh gradient norm : 0.0063474 Eh/α predicted -0.2909210E-03 ( -20.82%) displ. norm : 0.5375866 α lambda -0.4235575E-03 maximum displ.: 0.2133796 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.8105765 -0.155811E+03 0.919E-02 0.49 0.0 T 2 -155.8100787 0.497813E-03 0.103E-01 0.52 1.0 T 3 -155.8105958 -0.517140E-03 0.643E-02 0.49 1.0 T 4 -155.8107146 -0.118785E-03 0.559E-02 0.50 1.0 T 5 -155.8107274 -0.127685E-04 0.147E-02 0.50 1.0 T 6 -155.8107303 -0.297454E-05 0.351E-03 0.50 3.0 T 7 -155.8107302 0.135565E-06 0.333E-03 0.50 3.2 T 8 -155.8107305 -0.270582E-06 0.123E-03 0.50 8.6 T 9 -155.8107305 -0.318582E-08 0.608E-04 0.50 17.4 T 10 -155.8107305 -0.102422E-07 0.268E-04 0.50 39.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9384565 Eh change -0.3170109E-03 Eh gradient norm : 0.0083701 Eh/α predicted -0.2729877E-03 ( -13.89%) displ. norm : 0.4608629 α lambda -0.4241878E-03 maximum displ.: 0.1849935 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.8162399 -0.155816E+03 0.107E-01 0.50 0.0 T 2 -155.8145165 0.172341E-02 0.196E-01 0.55 1.0 T 3 -155.8167525 -0.223599E-02 0.373E-02 0.51 1.0 T 4 -155.8166582 0.943151E-04 0.356E-02 0.51 1.0 T 5 -155.8167505 -0.923360E-04 0.200E-02 0.52 1.0 T 6 -155.8167565 -0.599266E-05 0.491E-03 0.51 2.2 T 7 -155.8167567 -0.167918E-06 0.276E-03 0.51 3.8 T 8 -155.8167568 -0.101026E-06 0.114E-03 0.51 9.3 T 9 -155.8167568 -0.941483E-08 0.488E-04 0.51 21.7 T 10 -155.8167568 -0.439908E-08 0.274E-04 0.51 38.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -153.9387129 Eh change -0.2563370E-03 Eh gradient norm : 0.0070055 Eh/α predicted -0.2571459E-03 ( 0.32%) displ. norm : 0.5435732 α lambda -0.3147020E-03 maximum displ.: 0.2342598 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.8124745 -0.155812E+03 0.834E-02 0.51 0.0 T 2 -155.8123407 0.133823E-03 0.936E-02 0.52 1.0 T 3 -155.8124835 -0.142818E-03 0.673E-02 0.51 1.0 T 4 -155.8125182 -0.347514E-04 0.392E-02 0.51 1.0 T 5 -155.8125268 -0.858227E-05 0.148E-02 0.51 1.0 T 6 -155.8125279 -0.113816E-05 0.369E-03 0.51 2.9 T 7 -155.8125280 -0.806925E-07 0.184E-03 0.51 5.8 T 8 -155.8125280 -0.478460E-08 0.126E-03 0.51 8.4 T 9 -155.8125281 -0.346103E-07 0.520E-04 0.51 20.4 T 10 -155.8125281 -0.607369E-08 0.276E-04 0.51 38.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -153.9389075 Eh change -0.1946312E-03 Eh gradient norm : 0.0095794 Eh/α predicted -0.2038453E-03 ( 4.73%) displ. norm : 0.3045742 α lambda -0.2452394E-03 maximum displ.: 0.1410547 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.8121446 -0.155812E+03 0.869E-02 0.50 0.0 T 2 -155.8111266 0.101799E-02 0.195E-01 0.52 1.0 T 3 -155.8124202 -0.129363E-02 0.300E-02 0.51 1.0 T 4 -155.8124192 0.106378E-05 0.232E-02 0.50 1.0 T 5 -155.8124296 -0.104351E-04 0.153E-02 0.51 1.0 T 6 -155.8124322 -0.261395E-05 0.429E-03 0.51 2.5 T 7 -155.8124325 -0.293617E-06 0.192E-03 0.51 5.5 T 8 -155.8124327 -0.236394E-06 0.780E-04 0.51 13.6 T 9 -155.8124328 -0.180209E-07 0.305E-04 0.51 34.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -153.9390681 Eh change -0.1606321E-03 Eh gradient norm : 0.0060195 Eh/α predicted -0.1339971E-03 ( -16.58%) displ. norm : 0.3189958 α lambda -0.2035123E-03 maximum displ.: 0.1461248 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.8154479 -0.155815E+03 0.558E-02 0.50 0.0 T 2 -155.8153405 0.107364E-03 0.961E-02 0.50 1.0 T 3 -155.8154868 -0.146341E-03 0.270E-02 0.50 1.0 T 4 -155.8154708 0.160640E-04 0.236E-02 0.50 1.0 T 5 -155.8154869 -0.161796E-04 0.855E-03 0.50 1.2 T 6 -155.8154883 -0.135343E-05 0.320E-03 0.50 3.3 T 7 -155.8154884 -0.134914E-06 0.150E-03 0.50 7.1 T 8 -155.8154885 -0.990865E-07 0.813E-04 0.50 13.0 T 9 -155.8154886 -0.421032E-07 0.348E-04 0.50 30.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -153.9391947 Eh change -0.1266291E-03 Eh gradient norm : 0.0053941 Eh/α predicted -0.1121138E-03 ( -11.46%) displ. norm : 0.3624450 α lambda -0.1479972E-03 maximum displ.: 0.1741399 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.8139815 -0.155814E+03 0.624E-02 0.50 0.0 T 2 -155.8138209 0.160602E-03 0.932E-02 0.51 1.0 T 3 -155.8140243 -0.203396E-03 0.293E-02 0.50 1.0 T 4 -155.8140279 -0.356894E-05 0.240E-02 0.50 1.0 T 5 -155.8140305 -0.257406E-05 0.515E-03 0.50 2.1 T 6 -155.8140309 -0.455346E-06 0.156E-03 0.50 6.8 T 7 -155.8140309 -0.268671E-07 0.154E-03 0.50 6.9 T 8 -155.8140310 -0.866512E-07 0.715E-04 0.50 14.8 T 9 -155.8140310 -0.432044E-08 0.327E-04 0.50 32.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -153.9393101 Eh change -0.1153185E-03 Eh gradient norm : 0.0049266 Eh/α predicted -0.8372267E-04 ( -27.40%) displ. norm : 0.4246597 α lambda -0.2236409E-03 maximum displ.: 0.2001106 α in ANC's #5, #1, #4, ... * RMSD in coord.: 0.7534030 α energy gain -0.2954781E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013402115298187E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010068 0.010213 0.010327 0.010375 0.010558 0.010774 0.010886 0.011071 0.011149 0.011314 0.011593 Highest eigenvalues 2.163049 2.166759 2.181640 2.190839 2.196071 2.212580 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.8155176 -0.155816E+03 0.779E-02 0.49 0.0 T 2 -155.8152241 0.293510E-03 0.137E-01 0.49 1.0 T 3 -155.8156059 -0.381757E-03 0.340E-02 0.49 1.0 T 4 -155.8155895 0.163318E-04 0.302E-02 0.49 1.0 T 5 -155.8156077 -0.181449E-04 0.818E-03 0.49 1.3 T 6 -155.8156083 -0.663333E-06 0.255E-03 0.49 4.2 T 7 -155.8156083 0.271259E-07 0.143E-03 0.49 7.4 T 8 -155.8156084 -0.672389E-07 0.977E-04 0.49 10.9 T 9 -155.8156084 -0.617304E-07 0.258E-04 0.49 41.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -153.9394745 Eh change -0.1644390E-03 Eh gradient norm : 0.0046003 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0658096 α lambda -0.9920642E-04 maximum displ.: 0.0199089 α in ANC's #1, #19, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.8154296 -0.155815E+03 0.320E-02 0.49 0.0 T 2 -155.8154268 0.279044E-05 0.374E-02 0.49 1.0 T 3 -155.8154358 -0.899336E-05 0.146E-02 0.49 1.0 T 4 -155.8154353 0.476279E-06 0.154E-02 0.49 1.0 T 5 -155.8154374 -0.207798E-05 0.501E-03 0.49 2.1 T 6 -155.8154375 -0.925628E-07 0.156E-03 0.49 6.8 T 7 -155.8154375 -0.407661E-08 0.981E-04 0.49 10.8 T 8 -155.8154375 -0.683971E-08 0.760E-04 0.49 13.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9395330 Eh change -0.5849328E-04 Eh gradient norm : 0.0026027 Eh/α predicted -0.5080726E-04 ( -13.14%) displ. norm : 0.1053174 α lambda -0.9435831E-04 maximum displ.: 0.0395362 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.8154974 -0.155815E+03 0.258E-02 0.50 0.0 T 2 -155.8154800 0.173248E-04 0.285E-02 0.50 1.0 T 3 -155.8154993 -0.192207E-04 0.150E-02 0.50 1.0 T 4 -155.8155030 -0.377719E-05 0.126E-02 0.50 1.0 T 5 -155.8155050 -0.194923E-05 0.357E-03 0.50 3.0 T 6 -155.8155051 -0.894447E-07 0.163E-03 0.50 6.5 T 7 -155.8155051 -0.820225E-08 0.109E-03 0.50 9.7 T 8 -155.8155051 -0.466349E-08 0.441E-04 0.50 24.1 T 9 -155.8155051 -0.772823E-08 0.189E-04 0.50 56.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -153.9395975 Eh change -0.6448459E-04 Eh gradient norm : 0.0025253 Eh/α predicted -0.4774128E-04 ( -25.96%) displ. norm : 0.1445114 α lambda -0.7422633E-04 maximum displ.: 0.0591038 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.8157842 -0.155816E+03 0.252E-02 0.50 0.0 T 2 -155.8157809 0.335861E-05 0.244E-02 0.49 1.0 T 3 -155.8157837 -0.280305E-05 0.186E-02 0.50 1.0 T 4 -155.8157851 -0.144885E-05 0.115E-02 0.50 1.0 T 5 -155.8157863 -0.116163E-05 0.210E-03 0.50 5.0 T 6 -155.8157863 -0.489547E-07 0.116E-03 0.50 9.2 T 7 -155.8157864 -0.185580E-07 0.412E-04 0.50 25.7 T 8 -155.8157864 0.153418E-08 0.356E-04 0.50 29.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9396525 Eh change -0.5501325E-04 Eh gradient norm : 0.0032828 Eh/α predicted -0.3789368E-04 ( -31.12%) displ. norm : 0.2165344 α lambda -0.8871535E-04 maximum displ.: 0.0926770 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.8161427 -0.155816E+03 0.423E-02 0.50 0.0 T 2 -155.8161362 0.654891E-05 0.473E-02 0.50 1.0 T 3 -155.8161465 -0.102838E-04 0.255E-02 0.50 1.0 T 4 -155.8161468 -0.370314E-06 0.205E-02 0.50 1.0 T 5 -155.8161496 -0.273271E-05 0.447E-03 0.50 2.4 T 6 -155.8161497 -0.163964E-06 0.196E-03 0.50 5.4 T 7 -155.8161497 0.638704E-08 0.151E-03 0.50 7.0 T 8 -155.8161497 -0.289394E-07 0.811E-04 0.50 13.1 T 9 -155.8161497 -0.409878E-08 0.250E-04 0.50 42.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -153.9397166 Eh change -0.6406682E-04 Eh gradient norm : 0.0032374 Eh/α predicted -0.4643768E-04 ( -27.52%) displ. norm : 0.2414431 α lambda -0.8657821E-04 maximum displ.: 0.1095152 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.8165817 -0.155817E+03 0.411E-02 0.49 0.0 T 2 -155.8165731 0.863103E-05 0.410E-02 0.49 1.0 T 3 -155.8165831 -0.100338E-04 0.276E-02 0.49 1.0 T 4 -155.8165858 -0.263658E-05 0.187E-02 0.49 1.0 T 5 -155.8165875 -0.174149E-05 0.286E-03 0.49 3.7 T 6 -155.8165876 -0.120702E-06 0.133E-03 0.49 8.0 T 7 -155.8165877 -0.146651E-07 0.639E-04 0.49 16.6 T 8 -155.8165876 0.116912E-07 0.602E-04 0.49 17.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -153.9397803 Eh change -0.6378347E-04 Eh gradient norm : 0.0024926 Eh/α predicted -0.4581610E-04 ( -28.17%) displ. norm : 0.2493085 α lambda -0.7931847E-04 maximum displ.: 0.1198235 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.8170033 -0.155817E+03 0.444E-02 0.48 0.0 T 2 -155.8169916 0.117281E-04 0.481E-02 0.48 1.0 T 3 -155.8170067 -0.150812E-04 0.260E-02 0.48 1.0 T 4 -155.8170083 -0.166659E-05 0.218E-02 0.48 1.0 T 5 -155.8170104 -0.208476E-05 0.496E-03 0.48 2.1 T 6 -155.8170106 -0.200945E-06 0.145E-03 0.48 7.3 T 7 -155.8170106 -0.536579E-08 0.785E-04 0.48 13.5 T 8 -155.8170106 0.127607E-07 0.684E-04 0.48 15.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9398405 Eh change -0.6014120E-04 Eh gradient norm : 0.0021930 Eh/α predicted -0.4212983E-04 ( -29.95%) displ. norm : 0.2338424 α lambda -0.6655155E-04 maximum displ.: 0.1189049 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.8173240 -0.155817E+03 0.414E-02 0.47 0.0 T 2 -155.8173089 0.150733E-04 0.432E-02 0.48 1.0 T 3 -155.8173252 -0.162526E-04 0.239E-02 0.47 1.0 T 4 -155.8173270 -0.180096E-05 0.203E-02 0.48 1.0 T 5 -155.8173308 -0.386543E-05 0.304E-03 0.47 3.5 T 6 -155.8173310 -0.182091E-06 0.105E-03 0.47 10.1 T 7 -155.8173311 -0.383086E-07 0.104E-03 0.47 10.2 T 8 -155.8173311 -0.590939E-07 0.408E-04 0.47 26.0 T 9 -155.8173311 -0.112087E-08 0.179E-04 0.47 59.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -153.9398915 Eh change -0.5098014E-04 Eh gradient norm : 0.0022255 Eh/α predicted -0.3509571E-04 ( -31.16%) displ. norm : 0.2116291 α lambda -0.5476102E-04 maximum displ.: 0.1130373 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.8174400 -0.155817E+03 0.354E-02 0.47 0.0 T 2 -155.8174331 0.694587E-05 0.345E-02 0.47 1.0 T 3 -155.8174397 -0.664807E-05 0.218E-02 0.47 1.0 T 4 -155.8174413 -0.159998E-05 0.179E-02 0.47 1.0 T 5 -155.8174435 -0.216577E-05 0.256E-03 0.47 4.1 T 6 -155.8174435 -0.649452E-07 0.658E-04 0.47 16.1 T 7 -155.8174435 0.906823E-09 0.432E-04 0.47 24.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9399351 Eh change -0.4365329E-04 Eh gradient norm : 0.0021008 Eh/α predicted -0.2863304E-04 ( -34.41%) displ. norm : 0.2189979 α lambda -0.5645999E-04 maximum displ.: 0.1199639 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.8174041 -0.155817E+03 0.339E-02 0.47 0.0 T 2 -155.8173996 0.448613E-05 0.320E-02 0.47 1.0 T 3 -155.8174031 -0.354045E-05 0.232E-02 0.47 1.0 T 4 -155.8174052 -0.203217E-05 0.159E-02 0.47 1.0 T 5 -155.8174062 -0.104515E-05 0.268E-03 0.47 4.0 T 6 -155.8174062 -0.416805E-07 0.646E-04 0.47 16.4 T 7 -155.8174062 0.669900E-10 0.457E-04 0.47 23.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9399819 Eh change -0.4678291E-04 Eh gradient norm : 0.0018572 Eh/α predicted -0.2959438E-04 ( -36.74%) displ. norm : 0.4053865 α lambda -0.6913513E-04 maximum displ.: 0.2236939 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.8167759 -0.155817E+03 0.577E-02 0.47 0.0 T 2 -155.8167687 0.719234E-05 0.492E-02 0.46 1.0 T 3 -155.8167668 0.187823E-05 0.447E-02 0.47 1.0 T 4 -155.8167741 -0.732965E-05 0.235E-02 0.46 1.0 T 5 -155.8167791 -0.493860E-05 0.407E-03 0.47 2.6 T 6 -155.8167792 -0.977662E-07 0.989E-04 0.47 10.7 T 7 -155.8167792 -0.375508E-09 0.744E-04 0.47 14.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.9400592 Eh change -0.7725981E-04 Eh gradient norm : 0.0022776 Eh/α predicted -0.3709315E-04 ( -51.99%) displ. norm : 0.2387957 α lambda -0.5831514E-04 maximum displ.: 0.1341970 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.8167247 -0.155817E+03 0.328E-02 0.47 0.0 T 2 -155.8167156 0.908370E-05 0.293E-02 0.47 1.0 T 3 -155.8167164 -0.811005E-06 0.245E-02 0.47 1.0 T 4 -155.8167224 -0.597333E-05 0.145E-02 0.47 1.0 T 5 -155.8167269 -0.448098E-05 0.248E-03 0.47 4.3 T 6 -155.8167274 -0.467835E-06 0.943E-04 0.47 11.2 T 7 -155.8167274 -0.456352E-07 0.517E-04 0.47 20.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9401104 Eh change -0.5122704E-04 Eh gradient norm : 0.0023408 Eh/α predicted -0.3082283E-04 ( -39.83%) displ. norm : 0.3790310 α lambda -0.9686706E-04 maximum displ.: 0.2134452 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.8170452 -0.155817E+03 0.513E-02 0.47 0.0 T 2 -155.8170108 0.344127E-04 0.460E-02 0.47 1.0 T 3 -155.8170195 -0.873688E-05 0.361E-02 0.48 1.0 T 4 -155.8170331 -0.135630E-04 0.231E-02 0.47 1.0 T 5 -155.8170552 -0.221168E-04 0.849E-03 0.47 1.2 T 6 -155.8170561 -0.928327E-06 0.120E-03 0.47 8.8 T 7 -155.8170561 -0.151278E-07 0.984E-04 0.47 10.8 T 8 -155.8170562 -0.371337E-07 0.547E-04 0.47 19.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9401877 Eh change -0.7732569E-04 Eh gradient norm : 0.0022324 Eh/α predicted -0.5539687E-04 ( -28.36%) displ. norm : 0.4152959 α lambda -0.8169710E-04 maximum displ.: 0.2373447 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.8162197 -0.155816E+03 0.568E-02 0.48 0.0 T 2 -155.8161685 0.511619E-04 0.502E-02 0.47 1.0 T 3 -155.8161803 -0.117595E-04 0.390E-02 0.48 1.0 T 4 -155.8162004 -0.200951E-04 0.251E-02 0.47 1.0 T 5 -155.8162353 -0.348796E-04 0.121E-02 0.48 1.0 T 6 -155.8162362 -0.935779E-06 0.147E-03 0.48 7.2 T 7 -155.8162362 0.277564E-08 0.116E-03 0.48 9.1 T 8 -155.8162362 -0.505767E-07 0.625E-04 0.48 17.0 T 9 -155.8162362 -0.795998E-08 0.279E-04 0.48 38.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -153.9402509 Eh change -0.6314605E-04 Eh gradient norm : 0.0028473 Eh/α predicted -0.4789689E-04 ( -24.15%) displ. norm : 0.3592274 α lambda -0.6824632E-04 maximum displ.: 0.2105316 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.8172770 -0.155817E+03 0.481E-02 0.48 0.0 T 2 -155.8172550 0.220413E-04 0.435E-02 0.48 1.0 T 3 -155.8172671 -0.121280E-04 0.280E-02 0.48 1.0 T 4 -155.8172510 0.161258E-04 0.224E-02 0.48 1.0 T 5 -155.8172851 -0.341015E-04 0.828E-03 0.48 1.3 T 6 -155.8172861 -0.951746E-06 0.154E-03 0.48 6.9 T 7 -155.8172860 0.156623E-07 0.961E-04 0.48 11.0 T 8 -155.8172861 -0.337054E-07 0.514E-04 0.48 20.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -153.9403028 Eh change -0.5193015E-04 Eh gradient norm : 0.0021026 Eh/α predicted -0.3853062E-04 ( -25.80%) displ. norm : 0.3545167 α lambda -0.6095668E-04 maximum displ.: 0.2101583 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.8169058 -0.155817E+03 0.505E-02 0.48 0.0 T 2 -155.8168966 0.920576E-05 0.464E-02 0.48 1.0 T 3 -155.8169054 -0.879625E-05 0.254E-02 0.49 1.0 T 4 -155.8168862 0.191685E-04 0.211E-02 0.48 1.0 T 5 -155.8169106 -0.243936E-04 0.487E-03 0.48 2.2 T 6 -155.8169118 -0.118131E-05 0.208E-03 0.48 5.1 T 7 -155.8169118 -0.448544E-07 0.926E-04 0.48 11.4 T 8 -155.8169118 -0.826049E-08 0.574E-04 0.48 18.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9403512 Eh change -0.4840632E-04 Eh gradient norm : 0.0023484 Eh/α predicted -0.3431273E-04 ( -29.12%) displ. norm : 0.3212889 α lambda -0.6320663E-04 maximum displ.: 0.1963726 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.8182785 -0.155818E+03 0.478E-02 0.48 0.0 T 2 -155.8182749 0.359683E-05 0.491E-02 0.48 1.0 T 3 -155.8182823 -0.739847E-05 0.199E-02 0.48 1.0 T 4 -155.8182780 0.431702E-05 0.228E-02 0.48 1.0 T 5 -155.8182831 -0.508491E-05 0.371E-03 0.48 2.9 T 6 -155.8182833 -0.219429E-06 0.148E-03 0.48 7.2 T 7 -155.8182833 -0.420529E-07 0.705E-04 0.48 15.0 T 8 -155.8182833 0.409472E-09 0.371E-04 0.48 28.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9403970 Eh change -0.4581142E-04 Eh gradient norm : 0.0019673 Eh/α predicted -0.3486836E-04 ( -23.89%) displ. norm : 0.4504695 α lambda -0.3823517E-04 maximum displ.: 0.2744879 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.8164750 -0.155816E+03 0.682E-02 0.48 0.0 T 2 -155.8164523 0.227152E-04 0.700E-02 0.48 1.0 T 3 -155.8164764 -0.241397E-04 0.306E-02 0.48 1.0 T 4 -155.8164211 0.553301E-04 0.351E-02 0.48 1.0 T 5 -155.8164858 -0.647299E-04 0.569E-03 0.48 1.9 T 6 -155.8164869 -0.107850E-05 0.267E-03 0.48 4.0 T 7 -155.8164870 -0.567414E-07 0.871E-04 0.48 12.2 T 8 -155.8164869 0.124858E-07 0.686E-04 0.48 15.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9404294 Eh change -0.3242144E-04 Eh gradient norm : 0.0026734 Eh/α predicted -0.2084384E-04 ( -35.71%) displ. norm : 0.0816947 α lambda -0.1918683E-04 maximum displ.: 0.0555417 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.8180242 -0.155818E+03 0.122E-02 0.48 0.0 T 2 -155.8180145 0.969979E-05 0.166E-02 0.48 1.0 T 3 -155.8180257 -0.111733E-04 0.597E-03 0.48 1.8 T 4 -155.8180258 -0.144051E-06 0.645E-03 0.48 1.6 T 5 -155.8180268 -0.982336E-06 0.259E-03 0.48 4.1 T 6 -155.8180269 -0.105752E-06 0.467E-04 0.48 22.7 T 7 -155.8180269 -0.593968E-08 0.219E-04 0.48 48.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.9404429 Eh change -0.1347083E-04 Eh gradient norm : 0.0016405 Eh/α predicted -0.9658776E-05 ( -28.30%) displ. norm : 0.1486593 α lambda -0.1810963E-04 maximum displ.: 0.1008629 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.8188422 -0.155819E+03 0.200E-02 0.48 0.0 T 2 -155.8188262 0.160575E-04 0.207E-02 0.48 1.0 T 3 -155.8188396 -0.133745E-04 0.133E-02 0.48 1.0 T 4 -155.8188455 -0.598048E-05 0.105E-02 0.48 1.0 T 5 -155.8188462 -0.632213E-06 0.418E-03 0.48 2.5 T 6 -155.8188470 -0.834625E-06 0.623E-04 0.48 17.0 T 7 -155.8188470 -0.379325E-08 0.380E-04 0.48 27.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.9404606 Eh change -0.1769813E-04 Eh gradient norm : 0.0018311 Eh/α predicted -0.9145653E-05 ( -48.32%) displ. norm : 0.1217168 α lambda -0.1152802E-04 maximum displ.: 0.0827383 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.8185129 -0.155819E+03 0.166E-02 0.48 0.0 T 2 -155.8185063 0.657543E-05 0.157E-02 0.48 1.0 T 3 -155.8185098 -0.350453E-05 0.128E-02 0.47 1.0 T 4 -155.8185141 -0.429941E-05 0.669E-03 0.48 1.6 T 5 -155.8185146 -0.531944E-06 0.296E-03 0.48 3.6 T 6 -155.8185151 -0.492820E-06 0.780E-04 0.48 13.6 T 7 -155.8185151 -0.159599E-07 0.276E-04 0.48 38.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9404722 Eh change -0.1157058E-04 Eh gradient norm : 0.0014910 Eh/α predicted -0.5806271E-05 ( -49.82%) displ. norm : 0.1051091 α lambda -0.1003981E-04 maximum displ.: 0.0724230 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.8183388 -0.155818E+03 0.137E-02 0.48 0.0 T 2 -155.8183370 0.181955E-05 0.104E-02 0.48 1.0 T 3 -155.8183316 0.539103E-05 0.135E-02 0.47 1.0 T 4 -155.8183391 -0.751662E-05 0.411E-03 0.48 2.6 T 5 -155.8183395 -0.360089E-06 0.187E-03 0.47 5.7 T 6 -155.8183396 -0.148377E-06 0.777E-04 0.48 13.6 T 7 -155.8183397 -0.200861E-07 0.242E-04 0.48 43.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.038 sec * total energy : -153.9404834 Eh change -0.1121501E-04 Eh gradient norm : 0.0011900 Eh/α predicted -0.5046729E-05 ( -55.00%) displ. norm : 0.1238561 α lambda -0.1114670E-04 maximum displ.: 0.0866437 α in ANC's #1, #5, #4, ... * RMSD in coord.: 0.4989899 α energy gain -0.1173320E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001112807445766E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010057 0.010212 0.010313 0.010357 0.010497 0.010708 0.010857 0.010902 0.011074 0.011336 0.011564 Highest eigenvalues 2.165023 2.169873 2.181276 2.192072 2.199392 2.223907 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.8187925 -0.155819E+03 0.150E-02 0.47 0.0 T 2 -155.8187906 0.187330E-05 0.132E-02 0.47 1.0 T 3 -155.8187911 -0.416806E-06 0.109E-02 0.47 1.0 T 4 -155.8187930 -0.195815E-05 0.558E-03 0.47 1.9 T 5 -155.8187933 -0.259564E-06 0.177E-03 0.47 6.0 T 6 -155.8187934 -0.147622E-06 0.914E-04 0.47 11.6 T 7 -155.8187935 -0.370961E-07 0.299E-04 0.47 35.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.9404969 Eh change -0.1349379E-04 Eh gradient norm : 0.0008544 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0245762 α lambda -0.4307860E-05 maximum displ.: 0.0146326 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.8185844 -0.155819E+03 0.573E-03 0.47 0.0 T 2 -155.8185843 0.156887E-06 0.539E-03 0.47 2.0 T 3 -155.8185844 -0.142794E-06 0.292E-03 0.47 3.6 T 4 -155.8185840 0.365309E-06 0.339E-03 0.47 3.1 T 5 -155.8185845 -0.509576E-06 0.429E-04 0.47 24.7 T 6 -155.8185845 -0.246132E-10 0.451E-04 0.47 23.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405020 Eh change -0.5142957E-05 Eh gradient norm : 0.0004250 Eh/α predicted -0.2160034E-05 ( -58.00%) displ. norm : 0.0753141 α lambda -0.9358177E-05 maximum displ.: 0.0430619 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -155.8181473 -0.155818E+03 0.177E-02 0.48 0.0 T 2 -155.8181450 0.231590E-05 0.214E-02 0.47 1.0 T 3 -155.8181483 -0.337689E-05 0.806E-03 0.48 1.3 T 4 -155.8181469 0.140846E-05 0.991E-03 0.47 1.1 T 5 -155.8181488 -0.191610E-05 0.244E-03 0.48 4.4 T 6 -155.8181489 -0.328172E-07 0.939E-04 0.48 11.3 T 7 -155.8181489 -0.233396E-08 0.520E-04 0.48 20.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405101 Eh change -0.8084164E-05 Eh gradient norm : 0.0011052 Eh/α predicted -0.4691629E-05 ( -41.97%) displ. norm : 0.0703868 α lambda -0.6974803E-05 maximum displ.: 0.0424006 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -155.8180983 -0.155818E+03 0.168E-02 0.47 0.0 T 2 -155.8180941 0.423955E-05 0.154E-02 0.47 1.0 T 3 -155.8180962 -0.206171E-05 0.117E-02 0.47 1.0 T 4 -155.8180989 -0.269462E-05 0.910E-03 0.47 1.2 T 5 -155.8181007 -0.188490E-05 0.153E-03 0.47 6.9 T 6 -155.8181008 -0.749774E-07 0.105E-03 0.47 10.1 T 7 -155.8181008 -0.364862E-07 0.707E-04 0.47 15.0 T 8 -155.8181009 -0.912735E-09 0.440E-04 0.47 24.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405159 Eh change -0.5779713E-05 Eh gradient norm : 0.0011306 Eh/α predicted -0.3497535E-05 ( -39.49%) displ. norm : 0.0644474 α lambda -0.6842886E-05 maximum displ.: 0.0405527 α in ANC's #1, #6, #13, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -155.8183187 -0.155818E+03 0.101E-02 0.47 0.0 T 2 -155.8183184 0.269411E-06 0.101E-02 0.47 1.0 T 3 -155.8183188 -0.421872E-06 0.671E-03 0.47 1.6 T 4 -155.8183189 -0.503036E-07 0.424E-03 0.47 2.5 T 5 -155.8183190 -0.119148E-06 0.614E-04 0.47 17.3 T 6 -155.8183190 -0.195115E-08 0.419E-04 0.47 25.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405238 Eh change -0.7915430E-05 Eh gradient norm : 0.0010210 Eh/α predicted -0.3429498E-05 ( -56.67%) displ. norm : 0.1096054 α lambda -0.1155984E-04 maximum displ.: 0.0690628 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -155.8186262 -0.155819E+03 0.161E-02 0.47 0.0 T 2 -155.8186221 0.411815E-05 0.187E-02 0.48 1.0 T 3 -155.8186266 -0.450829E-05 0.919E-03 0.47 1.2 T 4 -155.8186269 -0.341108E-06 0.579E-03 0.48 1.8 T 5 -155.8186273 -0.370779E-06 0.189E-03 0.47 5.6 T 6 -155.8186275 -0.222817E-06 0.661E-04 0.47 16.0 T 7 -155.8186275 -0.438015E-08 0.366E-04 0.47 29.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405384 Eh change -0.1455563E-04 Eh gradient norm : 0.0007681 Eh/α predicted -0.5811281E-05 ( -60.08%) displ. norm : 0.1928248 α lambda -0.1604098E-04 maximum displ.: 0.1214957 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -155.8187004 -0.155819E+03 0.269E-02 0.47 0.0 T 2 -155.8186771 0.232976E-04 0.310E-02 0.48 1.0 T 3 -155.8187010 -0.239074E-04 0.157E-02 0.47 1.0 T 4 -155.8187032 -0.220917E-05 0.107E-02 0.48 1.0 T 5 -155.8187049 -0.168430E-05 0.632E-03 0.47 1.7 T 6 -155.8187067 -0.180618E-05 0.875E-04 0.47 12.1 T 7 -155.8187067 -0.394900E-08 0.605E-04 0.47 17.5 T 8 -155.8187067 -0.309913E-08 0.306E-04 0.47 34.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405572 Eh change -0.1881132E-04 Eh gradient norm : 0.0011729 Eh/α predicted -0.8155978E-05 ( -56.64%) displ. norm : 0.2451255 α lambda -0.1743872E-04 maximum displ.: 0.1541775 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -155.8185456 -0.155819E+03 0.357E-02 0.47 0.0 T 2 -155.8184908 0.548588E-04 0.430E-02 0.48 1.0 T 3 -155.8185474 -0.566141E-04 0.198E-02 0.47 1.0 T 4 -155.8185439 0.348973E-05 0.142E-02 0.48 1.0 T 5 -155.8185586 -0.147299E-04 0.728E-03 0.48 1.5 T 6 -155.8185592 -0.546671E-06 0.877E-04 0.48 12.1 T 7 -155.8185592 -0.757097E-09 0.720E-04 0.48 14.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405759 Eh change -0.1869929E-04 Eh gradient norm : 0.0014906 Eh/α predicted -0.8954628E-05 ( -52.11%) displ. norm : 0.2216841 α lambda -0.1521624E-04 maximum displ.: 0.1406065 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -155.8186472 -0.155819E+03 0.290E-02 0.47 0.0 T 2 -155.8186044 0.428168E-04 0.314E-02 0.48 1.0 T 3 -155.8186419 -0.375750E-04 0.193E-02 0.47 1.0 T 4 -155.8186538 -0.119102E-04 0.125E-02 0.47 1.0 T 5 -155.8186574 -0.360754E-05 0.530E-03 0.47 2.0 T 6 -155.8186581 -0.652328E-06 0.104E-03 0.47 10.2 T 7 -155.8186581 0.224028E-08 0.795E-04 0.47 13.3 T 8 -155.8186581 -0.938280E-08 0.337E-04 0.47 31.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9405955 Eh change -0.1959140E-04 Eh gradient norm : 0.0011716 Eh/α predicted -0.7779007E-05 ( -60.29%) displ. norm : 0.2377691 α lambda -0.1640990E-04 maximum displ.: 0.1528579 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -155.8187298 -0.155819E+03 0.295E-02 0.47 0.0 T 2 -155.8186922 0.375980E-04 0.307E-02 0.47 1.0 T 3 -155.8187214 -0.292594E-04 0.202E-02 0.47 1.0 T 4 -155.8187354 -0.139561E-04 0.133E-02 0.47 1.0 T 5 -155.8187386 -0.320428E-05 0.526E-03 0.47 2.0 T 6 -155.8187394 -0.821609E-06 0.114E-03 0.47 9.3 T 7 -155.8187394 -0.106607E-08 0.777E-04 0.47 13.6 T 8 -155.8187394 -0.941168E-08 0.337E-04 0.47 31.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406154 Eh change -0.1996619E-04 Eh gradient norm : 0.0007586 Eh/α predicted -0.8412378E-05 ( -57.87%) displ. norm : 0.2250322 α lambda -0.1350734E-04 maximum displ.: 0.1472720 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -155.8186660 -0.155819E+03 0.271E-02 0.47 0.0 T 2 -155.8186389 0.271506E-04 0.275E-02 0.47 1.0 T 3 -155.8186572 -0.183587E-04 0.184E-02 0.47 1.0 T 4 -155.8186669 -0.971117E-05 0.133E-02 0.47 1.0 T 5 -155.8186727 -0.573360E-05 0.342E-03 0.47 3.1 T 6 -155.8186728 -0.110083E-06 0.102E-03 0.47 10.4 T 7 -155.8186728 -0.171610E-08 0.673E-04 0.47 15.8 T 8 -155.8186728 -0.502291E-08 0.286E-04 0.47 37.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406311 Eh change -0.1571973E-04 Eh gradient norm : 0.0008188 Eh/α predicted -0.6909936E-05 ( -56.04%) displ. norm : 0.1593216 α lambda -0.8762437E-05 maximum displ.: 0.1070953 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -155.8186873 -0.155819E+03 0.180E-02 0.47 0.0 T 2 -155.8186842 0.306973E-05 0.147E-02 0.47 1.0 T 3 -155.8186817 0.253470E-05 0.143E-02 0.47 1.0 T 4 -155.8186869 -0.518568E-05 0.463E-03 0.47 2.3 T 5 -155.8186882 -0.127425E-05 0.242E-03 0.47 4.4 T 6 -155.8186883 -0.176274E-06 0.609E-04 0.47 17.4 T 7 -155.8186884 -0.263003E-08 0.351E-04 0.47 30.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406425 Eh change -0.1133225E-04 Eh gradient norm : 0.0007076 Eh/α predicted -0.4432757E-05 ( -60.88%) displ. norm : 0.1264067 α lambda -0.7760623E-05 maximum displ.: 0.0870893 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -155.8188744 -0.155819E+03 0.143E-02 0.47 0.0 T 2 -155.8188738 0.531259E-06 0.117E-02 0.47 1.0 T 3 -155.8188734 0.476073E-06 0.126E-02 0.47 1.0 T 4 -155.8188746 -0.123123E-05 0.543E-03 0.47 2.0 T 5 -155.8188748 -0.174725E-06 0.702E-04 0.47 15.1 T 6 -155.8188748 0.470837E-08 0.492E-04 0.47 21.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406529 Eh change -0.1042489E-04 Eh gradient norm : 0.0005624 Eh/α predicted -0.3908240E-05 ( -62.51%) displ. norm : 0.1377010 α lambda -0.8906764E-05 maximum displ.: 0.0954390 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -155.8188243 -0.155819E+03 0.167E-02 0.47 0.0 T 2 -155.8188236 0.649279E-06 0.130E-02 0.47 1.0 T 3 -155.8188227 0.953566E-06 0.143E-02 0.47 1.0 T 4 -155.8188245 -0.186298E-05 0.738E-03 0.47 1.4 T 5 -155.8188249 -0.403701E-06 0.123E-03 0.47 8.6 T 6 -155.8188250 -0.105909E-07 0.688E-04 0.47 15.4 T 7 -155.8188250 -0.102128E-08 0.361E-04 0.47 29.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406645 Eh change -0.1161459E-04 Eh gradient norm : 0.0003500 Eh/α predicted -0.4491822E-05 ( -61.33%) displ. norm : 0.1385336 α lambda -0.8345111E-05 maximum displ.: 0.0971954 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -155.8187876 -0.155819E+03 0.180E-02 0.47 0.0 T 2 -155.8187826 0.500109E-05 0.144E-02 0.47 1.0 T 3 -155.8187784 0.418586E-05 0.154E-02 0.47 1.0 T 4 -155.8187884 -0.100177E-04 0.921E-03 0.47 1.2 T 5 -155.8187891 -0.724978E-06 0.188E-03 0.47 5.6 T 6 -155.8187892 -0.871143E-07 0.682E-04 0.47 15.5 T 7 -155.8187892 0.710415E-08 0.484E-04 0.47 21.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406752 Eh change -0.1070180E-04 Eh gradient norm : 0.0004353 Eh/α predicted -0.4209407E-05 ( -60.67%) displ. norm : 0.1232284 α lambda -0.6968207E-05 maximum displ.: 0.0872039 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -155.8188253 -0.155819E+03 0.165E-02 0.47 0.0 T 2 -155.8188248 0.504999E-06 0.132E-02 0.47 1.0 T 3 -155.8188246 0.173829E-06 0.122E-02 0.47 1.0 T 4 -155.8188254 -0.728815E-06 0.822E-03 0.47 1.3 T 5 -155.8188260 -0.666857E-06 0.165E-03 0.47 6.4 T 6 -155.8188260 -0.213420E-07 0.666E-04 0.47 15.9 T 7 -155.8188260 -0.178900E-08 0.396E-04 0.47 26.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406843 Eh change -0.9071242E-05 Eh gradient norm : 0.0004704 Eh/α predicted -0.3510089E-05 ( -61.31%) displ. norm : 0.1098159 α lambda -0.6111975E-05 maximum displ.: 0.0779697 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -155.8186805 -0.155819E+03 0.151E-02 0.47 0.0 T 2 -155.8186792 0.126414E-05 0.115E-02 0.47 1.0 T 3 -155.8186773 0.195632E-05 0.115E-02 0.47 1.0 T 4 -155.8186798 -0.248615E-05 0.831E-03 0.47 1.3 T 5 -155.8186812 -0.146146E-05 0.176E-03 0.47 6.0 T 6 -155.8186813 -0.183504E-07 0.621E-04 0.47 17.1 T 7 -155.8186813 0.449148E-09 0.358E-04 0.47 29.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406924 Eh change -0.8151786E-05 Eh gradient norm : 0.0004439 Eh/α predicted -0.3077234E-05 ( -62.25%) displ. norm : 0.0993291 α lambda -0.5603674E-05 maximum displ.: 0.0708530 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -155.8186730 -0.155819E+03 0.138E-02 0.47 0.0 T 2 -155.8186725 0.546994E-06 0.102E-02 0.47 1.0 T 3 -155.8186715 0.984223E-06 0.988E-03 0.47 1.1 T 4 -155.8186723 -0.764350E-06 0.672E-03 0.47 1.6 T 5 -155.8186735 -0.125366E-05 0.174E-03 0.47 6.1 T 6 -155.8186735 -0.317900E-07 0.537E-04 0.47 19.7 T 7 -155.8186735 -0.438149E-09 0.315E-04 0.47 33.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -153.9406999 Eh change -0.7495184E-05 Eh gradient norm : 0.0003277 Eh/α predicted -0.2817366E-05 ( -62.41%) displ. norm : 0.0965409 α lambda -0.5336424E-05 maximum displ.: 0.0690788 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -155.8186160 -0.155819E+03 0.134E-02 0.47 0.0 T 2 -155.8186155 0.458263E-06 0.980E-03 0.47 1.1 T 3 -155.8186143 0.119384E-05 0.109E-02 0.47 1.0 T 4 -155.8186158 -0.148486E-05 0.561E-03 0.47 1.9 T 5 -155.8186164 -0.628155E-06 0.181E-03 0.47 5.9 T 6 -155.8186164 -0.268391E-07 0.464E-04 0.47 22.8 T 7 -155.8186164 -0.102230E-08 0.282E-04 0.47 37.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9407069 Eh change -0.6960633E-05 Eh gradient norm : 0.0002803 Eh/α predicted -0.2681393E-05 ( -61.48%) displ. norm : 0.0895514 α lambda -0.4593143E-05 maximum displ.: 0.0643010 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -155.8184924 -0.155818E+03 0.127E-02 0.47 0.0 T 2 -155.8184913 0.108189E-05 0.931E-03 0.47 1.1 T 3 -155.8184884 0.292375E-05 0.106E-02 0.47 1.0 T 4 -155.8184918 -0.338192E-05 0.615E-03 0.47 1.7 T 5 -155.8184929 -0.110052E-05 0.147E-03 0.47 7.2 T 6 -155.8184929 -0.142877E-07 0.414E-04 0.47 25.6 T 7 -155.8184929 -0.126261E-08 0.239E-04 0.47 44.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9407127 Eh change -0.5834725E-05 Eh gradient norm : 0.0003290 Eh/α predicted -0.2309604E-05 ( -60.42%) displ. norm : 0.0734085 α lambda -0.3514445E-05 maximum displ.: 0.0536527 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -155.8185249 -0.155819E+03 0.107E-02 0.47 0.0 T 2 -155.8185240 0.879473E-06 0.793E-03 0.47 1.3 T 3 -155.8185215 0.249480E-05 0.991E-03 0.47 1.1 T 4 -155.8185248 -0.328553E-05 0.399E-03 0.47 2.7 T 5 -155.8185252 -0.435640E-06 0.124E-03 0.47 8.5 T 6 -155.8185252 -0.142769E-07 0.245E-04 0.47 43.2 T 7 -155.8185252 -0.433232E-09 0.219E-04 0.47 48.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -153.9407174 Eh change -0.4626381E-05 Eh gradient norm : 0.0002546 Eh/α predicted -0.1763358E-05 ( -61.88%) displ. norm : 0.0612517 α lambda -0.2977335E-05 maximum displ.: 0.0451723 α in ANC's #1, #11, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 63 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0309551 Eh -19.4246 kcal/mol total RMSD : 1.1324655 a0 0.5993 Å total power (kW/mol): -1.2900413 (step) -8.4957 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.566 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.356 sec ( 3.717%) ANC generation ... 0 min, 0.024 sec ( 0.251%) coordinate transformation ... 0 min, 0.004 sec ( 0.044%) single point calculation ... 0 min, 9.102 sec ( 95.146%) optimization log ... 0 min, 0.030 sec ( 0.312%) hessian update ... 0 min, 0.004 sec ( 0.045%) rational function ... 0 min, 0.025 sec ( 0.266%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -1.64208250378269 0.95871233256345 5.78397605744772 Mo -2.85512774705623 2.46124189704426 5.72024225813751 N -4.19490715347373 1.92353489904512 6.96807569510301 C -3.90945571927991 2.11550635533146 8.37499694036857 C -2.40936741876184 1.89748320385938 8.56064855959329 N -1.67795970842175 2.72772899654930 7.57455546539092 C -0.32822696191028 2.18022269758801 7.34555026522066 C -0.45850108069503 0.85057262973345 6.59345746658444 C -1.59162489739621 4.12491704230271 8.07478139624504 C -2.08712789964273 5.06077269580924 6.97086727122683 N -3.09047505480110 4.30323688703162 6.26864498295428 H 0.43660831991442 0.67902301351985 5.97603568987516 H -0.53830052532282 0.00060263489935 7.29095989934807 H 0.21426956716590 2.89986057854184 6.72377481128060 H 0.20308103054009 2.04339558412400 8.29490528796077 H -2.50193420629502 5.98308822682202 7.39632383458022 H -1.26687966654446 5.34294501586449 6.29264518645734 H -2.24316871585475 4.23118462781680 8.94519473779051 H -0.56997757815069 4.36519995431079 8.37864593004909 H -4.45040431195240 1.39238056596995 8.99672692115731 H -4.20943974436065 3.12891638508871 8.69066274303816 H -2.21287524255725 0.84190984988011 8.35849889744453 H -2.07965002268166 2.13191191977180 9.57876770722554 C -3.98003473795335 -5.31204014389977 1.24947376060287 C -3.16870686240123 -4.17548135420974 1.79139799800059 O -1.96970179980175 -4.25011132152316 1.96816222065007 C -3.90868128446168 -2.92502707141082 2.14002323280089 C -5.18635292380110 -2.63089058552769 1.65980659508217 C -5.80623838877667 -1.44774324094377 2.02737015468984 C -5.15413576614557 -0.56864505944261 2.86374962219220 F -5.80013808043846 0.55917001552992 3.24286670510037 C -3.86586234896642 -0.82059418475969 3.37198564446180 C -3.22069122302212 0.11046429062855 4.26490048407832 O -3.63993758216566 1.28927101206600 4.43215994712928 C -1.99250396087479 -0.23472577639825 5.05819845258210 C -3.26985298826692 -2.02823013354973 2.98338642401604 C -5.26996632108754 10.68276204297532 0.72956752104787 C -4.35885578678262 9.76053327787049 1.48656507276958 O -3.15018123734151 9.83006566721235 1.40188573964598 C -5.00207192641140 8.73582565219039 2.36486157540617 C -6.38388889403034 8.61521479900792 2.51975413927777 C -6.90419670476098 7.63833774508642 3.34809973823712 C -6.05418240611335 6.78314060582207 4.02679369501391 F -6.62125376244738 5.84471515787657 4.81353317941671 C -4.66545149510581 6.87096692687727 3.90543696924967 C -3.66723585396349 5.99907170125707 4.57913013672185 O -2.49015027317891 6.07288920058947 4.31137610425074 C -4.15799064565320 5.02383053570816 5.65272375252585 C -4.17124587146455 7.86273317354153 3.05717390839179 C -7.74254138074464 -5.43110865357623 4.18841469787993 C -6.66657508342438 -4.41091602541650 4.41586573916224 O -5.50014467731610 -4.62509598923869 4.15395282326829 C -7.08996544444786 -3.09683343170579 4.97953752930037 C -8.41189724610384 -2.65178811847609 4.95532712621868 C -8.73450757535536 -1.41581834055853 5.48255996874569 C -7.74315894855419 -0.62200676978525 6.03145321285113 F -8.11710296243061 0.56330043606934 6.55327033642422 C -6.40873951872108 -1.03007403513375 6.07738286573141 C -5.28349638438685 -0.22961603795532 6.62846996757169 O -4.23886963534897 -0.75495008803799 6.95196338797242 C -5.45575434050829 1.28106164430279 6.70688509553927 C -6.11313115445583 -2.28235509831025 5.54065986590155 H -3.34862505684835 -6.18895155738540 1.13178324049678 H -4.78720412845470 -5.52679265922019 1.94575097489161 H -4.40576826749885 -5.04701780076399 0.28462425332154 H -5.69908950384367 -3.30914126629923 0.99928260899858 H -6.79432289334640 -1.20045600297495 1.67164874971242 H -1.17283333462415 -0.56345477528003 4.39631339479132 H -2.21334925751529 -1.06298167077437 5.75317610725521 H -2.28285615590884 -2.28594127961702 3.33257701754384 H -5.88121439837263 11.25587456218644 1.42322949003099 H -5.92575632956766 10.11058899273199 0.07721274161322 H -4.67315616819949 11.36561386421897 0.12987672033509 H -7.06027537340649 9.27375911689885 2.00094298764772 H -7.96926271669959 7.52549410728611 3.47788229856689 H -4.74520577679164 5.58980588509844 6.39592839324771 H -4.82795893763803 4.28864852050298 5.16788818853272 H -3.10067843248509 7.95297396944619 2.93844251763310 H -8.37518022203604 -5.52524751931267 5.06697144823445 H -7.29098851397488 -6.39220864648339 3.95512161370116 H -8.36211129465277 -5.12383462914045 3.34774271698816 H -9.19140104400828 -3.25446470911425 4.51975358628379 H -9.75012543654890 -1.05209867936345 5.47730306077180 H -6.19638348817480 1.50950351830244 7.48587348969765 H -5.87221847760665 1.62461787311865 5.74986230038531 H -5.09012847072234 -2.62942380758774 5.56056040367772 N -1.96348742910845 3.18133661100031 4.27749839482433 N -1.76712128094189 3.57143233015780 3.15794094436999 H -0.79785389049933 3.63507823347865 2.81669496178102 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9321 N1-C8=1.4380 N1-C35=1.4401 Mo2-N1=1.9321 Mo2-N3=1.9082 Mo2-N6=2.2125 Mo2-N11=1.9363 Mo2-C33=2.7889 Mo2-O34=1.9101 Mo2-N87=1.8426 N3-Mo2=1.9082 N3-C4=1.4484 N3-C61=1.4390 C4-N3=1.4484 C4-C5=1.5272 C4-H20=1.0964 C4-H21=1.1030 C5-C4=1.5272 C5-N6=1.4821 C5-H22=1.0926 C5-H23=1.0956 N6-Mo2=2.2125 N6-C5=1.4821 N6-C7=1.4744 N6-C9=1.4865 C7-N6=1.4744 C7-C8=1.5332 C7-H14=1.0949 C7-H15=1.0965 C8-N1=1.4380 C8-C7=1.5332 C8-H12=1.1008 C8-H13=1.1024 C9-N6=1.4865 C9-C10=1.5297 C9-H18=1.0924 C9-H19=1.0926 C10-C9=1.5297 C10-N11=1.4400 C10-H16=1.0972 C10-H17=1.1011 N11-Mo2=1.9363 N11-C10=1.4400 N11-C48=1.4277 H12-C8=1.1008 H13-C8=1.1024 H14-C7=1.0949 H15-C7=1.0965 H16-C10=1.0972 H17-C10=1.1011 H18-C9=1.0924 H19-C9=1.0926 H20-C4=1.0964 H21-C4=1.1030 H22-C5=1.0926 H23-C5=1.0956 C24-C25=1.4979 C24-H63=1.0870 C24-H64=1.0874 C24-H65=1.0874 C25-C24=1.4979 C25-O26=1.2143 C25-C27=1.4942 O26-C25=1.2143 C27-C25=1.4942 C27-C28=1.3963 C27-C36=1.3869 C28-C27=1.3963 C28-C29=1.3854 C28-H66=1.0767 C29-C28=1.3854 C29-C30=1.3775 C29-H67=1.0789 C30-C29=1.3775 C30-F31=1.3539 C30-C32=1.4076 F31-C30=1.3539 C32-C30=1.4076 C32-C33=1.4424 C32-C36=1.4016 C33-Mo2=2.7889 C33-C32=1.4424 C33-O34=1.2623 C33-C35=1.5023 O34-Mo2=1.9101 O34-C33=1.2623 C35-N1=1.4401 C35-C33=1.5023 C35-H68=1.1036 C35-H69=1.1035 C36-C27=1.3869 C36-C32=1.4016 C36-H70=1.0782 C37-C38=1.5012 C37-H71=1.0878 C37-H72=1.0877 C37-H73=1.0872 C38-C37=1.5012 C38-O39=1.2136 C38-C40=1.4950 O39-C38=1.2136 C40-C38=1.4950 C40-C41=1.3957 C40-C49=1.3899 C41-C40=1.3957 C41-C42=1.3824 C41-H74=1.0772 C42-C41=1.3824 C42-C43=1.3837 C42-H75=1.0789 C43-C42=1.3837 C43-F44=1.3495 C43-C45=1.3968 F44-C43=1.3495 C45-C43=1.3968 C45-C46=1.4868 C45-C49=1.3955 C46-C45=1.4868 C46-O47=1.2094 C46-C48=1.5312 O47-C46=1.2094 C48-N11=1.4277 C48-C46=1.5312 C48-H76=1.1034 C48-H77=1.1065 C49-C40=1.3899 C49-C45=1.3955 C49-H78=1.0809 C50-C51=1.5001 C50-H79=1.0867 C50-H80=1.0872 C50-H81=1.0886 C51-C50=1.5001 C51-O52=1.2145 C51-C53=1.4912 O52-C51=1.2145 C53-C51=1.4912 C53-C54=1.3950 C53-C62=1.3901 C54-C53=1.3950 C54-C55=1.3819 C54-H82=1.0773 C55-C54=1.3819 C55-C56=1.3835 C55-H83=1.0788 C56-C55=1.3835 C56-F57=1.3480 C56-C58=1.3962 F57-C56=1.3480 C58-C56=1.3962 C58-C59=1.4868 C58-C62=1.3942 C59-C58=1.4868 C59-O60=1.2132 C59-C61=1.5225 O60-C59=1.2132 C61-N3=1.4390 C61-C59=1.5225 C61-H84=1.0989 C61-H85=1.0988 C62-C53=1.3901 C62-C58=1.3942 C62-H86=1.0805 H63-C24=1.0870 H64-C24=1.0874 H65-C24=1.0874 H66-C28=1.0767 H67-C29=1.0789 H68-C35=1.1036 H69-C35=1.1035 H70-C36=1.0782 H71-C37=1.0878 H72-C37=1.0877 H73-C37=1.0872 H74-C41=1.0772 H75-C42=1.0789 H76-C48=1.1034 H77-C48=1.1065 H78-C49=1.0809 H79-C50=1.0867 H80-C50=1.0872 H81-C50=1.0886 H82-C54=1.0773 H83-C55=1.0788 H84-C61=1.0989 H85-C61=1.0988 H86-C62=1.0805 N87-Mo2=1.8426 N87-N88=1.2017 N88-N87=1.2017 N88-H89=1.0296 H89-N88=1.0296 C H Rav=1.0910 sigma=0.0091 Rmin=1.0767 Rmax=1.1065 36 C C Rav=1.4419 sigma=0.0580 Rmin=1.3775 Rmax=1.5332 33 N H Rav=1.0296 sigma=0.0000 Rmin=1.0296 Rmax=1.0296 1 N C Rav=1.4529 sigma=0.0207 Rmin=1.4277 Rmax=1.4865 9 N N Rav=1.2017 sigma=0.0000 Rmin=1.2017 Rmax=1.2017 1 O C Rav=1.2212 sigma=0.0184 Rmin=1.2094 Rmax=1.2623 6 F C Rav=1.3505 sigma=0.0025 Rmin=1.3480 Rmax=1.3539 3 Mo C Rav=2.7889 sigma=0.0000 Rmin=2.7889 Rmax=2.7889 1 Mo N Rav=1.9663 sigma=0.1276 Rmin=1.8426 Rmax=2.2125 5 Mo O Rav=1.9101 sigma=0.0000 Rmin=1.9101 Rmax=1.9101 1 selected bond angles (degree) -------------------- C8-N1-Mo2=126.43 C35-N1-Mo2=118.36 C35-N1-C8=114.94 N3-Mo2-N1=101.54 N6-Mo2-N1= 74.45 N6-Mo2-N3= 81.92 N11-Mo2-N1=143.78 N11-Mo2-N3= 89.86 N11-Mo2-N6= 73.30 C33-Mo2-N1= 56.22 C33-Mo2-N3= 90.67 C33-Mo2-N6=127.49 C33-Mo2-N11=159.03 O34-Mo2-N1= 78.64 O34-Mo2-N3= 88.83 O34-Mo2-N6=149.06 O34-Mo2-N11=136.45 O34-Mo2-C33= 22.64 N87-Mo2-N1= 91.49 N87-Mo2-N3=164.14 N87-Mo2-N6=110.59 N87-Mo2-N11= 84.77 N87-Mo2-C33= 89.10 N87-Mo2-O34= 84.87 C4-N3-Mo2=117.35 C61-N3-Mo2=128.48 C61-N3-C4=114.09 C5-C4-N3=107.02 H20-C4-N3=111.48 H20-C4-C5=108.76 H21-C4-N3=110.25 H21-C4-C5=111.32 H21-C4-H20=108.03 N6-C5-C4=108.90 H22-C5-C4=106.98 H22-C5-N6=109.23 H23-C5-C4=112.21 H23-C5-N6=110.48 H23-C5-H22=108.94 C5-N6-Mo2=103.15 C7-N6-Mo2=108.19 C7-N6-C5=110.31 C9-N6-Mo2=115.22 C9-N6-C5=109.35 C9-N6-C7=110.37 C8-C7-N6=108.69 H14-C7-N6=107.32 H14-C7-C8=109.48 H15-C7-N6=110.82 H15-C7-C8=110.96 H15-C7-H14=109.49 C7-C8-N1=106.31 H12-C8-N1=111.42 H12-C8-C7=109.95 H13-C8-N1=110.77 H13-C8-C7=111.37 H13-C8-H12=107.07 C10-C9-N6=108.26 H18-C9-N6=108.96 H18-C9-C10=108.80 H19-C9-N6=110.77 H19-C9-C10=111.66 H19-C9-H18=108.34 N11-C10-C9=104.82 H16-C10-C9=110.91 H16-C10-N11=111.59 H17-C10-C9=111.10 H17-C10-N11=110.70 H17-C10-H16=107.76 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=264.92 N3-Mo2-N1-C35= 78.64 N6-Mo2-N1-C8=343.05 N6-Mo2-N1-C35=156.76 N11-Mo2-N1-C8= 10.86 N11-Mo2-N1-C35=184.57 C33-Mo2-N1-C8=181.94 C33-Mo2-N1-C35=355.66 O34-Mo2-N1-C8=178.49 O34-Mo2-N1-C35=352.21 N87-Mo2-N1-C8= 94.03 N87-Mo2-N1-C35=267.74 C4-N3-Mo2-N1= 80.43 C4-N3-Mo2-N6= 8.21 C4-N3-Mo2-N11=295.05 C4-N3-Mo2-C33=136.02 C4-N3-Mo2-O34=158.59 C4-N3-Mo2-N87=225.08 C61-N3-Mo2-N1=263.68 C61-N3-Mo2-N6=191.46 C61-N3-Mo2-N11=118.31 C61-N3-Mo2-C33=319.27 C61-N3-Mo2-O34=341.84 C61-N3-Mo2-N87= 48.33 C5-C4-N3-Mo2=326.05 C5-C4-N3-C61=143.26 H20-C4-N3-Mo2=207.24 H20-C4-N3-C61= 24.45 H21-C4-N3-Mo2= 87.26 H21-C4-N3-C61=264.47 N6-C5-C4-N3= 50.98 N6-C5-C4-H20=171.53 N6-C5-C4-H21=290.44 H22-C5-C4-N3=293.04 H22-C5-C4-H20= 53.59 H22-C5-C4-H21=172.50 H23-C5-C4-N3=173.61 H23-C5-C4-H20=294.17 H23-C5-C4-H21= 53.08 C5-N6-Mo2-N1=275.31 C5-N6-Mo2-N3= 19.74 C5-N6-Mo2-N11=112.03 C5-N6-Mo2-C33=295.14 C5-N6-Mo2-O34=305.81 C5-N6-Mo2-N87=189.65 C7-N6-Mo2-N1= 32.18 C7-N6-Mo2-N3=136.61 C7-N6-Mo2-N11=228.90 C7-N6-Mo2-C33= 52.01 C7-N6-Mo2-O34= 62.68 C7-N6-Mo2-N87=306.52 C9-N6-Mo2-N1=156.22 C9-N6-Mo2-N3=260.65 C9-N6-Mo2-N11=352.94 C9-N6-Mo2-C33=176.05 C9-N6-Mo2-O34=186.73 C9-N6-Mo2-N87= 70.56 Mo2-N6-C5-C4=317.66 Mo2-N6-C5-H22= 74.18 Mo2-N6-C5-H23=193.99 C7-N6-C5-C4=202.30 C7-N6-C5-H22=318.82 C7-N6-C5-H23= 78.63 C9-N6-C5-C4= 80.75 C9-N6-C5-H22=197.26 C9-N6-C5-H23=317.08 C8-C7-N6-Mo2=317.25 C8-C7-N6-C5= 69.40 C8-C7-N6-C9=190.34 H14-C7-N6-Mo2= 75.56 H14-C7-N6-C5=187.71 H14-C7-N6-C9=308.66 H15-C7-N6-Mo2=195.07 H15-C7-N6-C5=307.22 H15-C7-N6-C9= 68.16 C7-C8-N1-Mo2=357.84 C7-C8-N1-C35=183.94 H12-C8-N1-Mo2=238.06 H12-C8-N1-C35= 64.16 H13-C8-N1-Mo2=118.98 H13-C8-N1-C35=305.07 N1-C8-C7-N6= 30.42 N1-C8-C7-H14=273.48 N1-C8-C7-H15=152.52 H12-C8-C7-N6=151.16 H12-C8-C7-H14= 34.22 H12-C8-C7-H15=273.26 H13-C8-C7-N6=269.68 H13-C8-C7-H14=152.74 H13-C8-C7-H15= 31.77 C10-C9-N6-Mo2=346.98 C10-C9-N6-C5=231.38 C10-C9-N6-C7=109.87 H18-C9-N6-Mo2=105.16 H18-C9-N6-C5=349.56 H18-C9-N6-C7=228.04 H19-C9-N6-Mo2=224.25 H19-C9-N6-C5=108.65 H19-C9-N6-C7=347.13 N11-C10-C9-N6= 31.93 N11-C10-C9-H18=273.65 N11-C10-C9-H19=154.12 H16-C10-C9-N6=152.49 H16-C10-C9-H18= 34.21 H16-C10-C9-H19=274.69 H17-C10-C9-N6=272.33 H17-C10-C9-H18=154.05 H17-C10-C9-H19= 34.52 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 142 : : # electrons 273 : : 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 -155.8185252 -0.155819E+03 0.102E-04 0.47 0.0 T 2 -155.8185252 0.146088E-09 0.160E-04 0.47 66.2 T 3 -155.8185252 -0.343704E-09 0.496E-05 0.47 213.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8603181 -23.4104 ... ... ... ... 131 2.0000 -0.4212754 -11.4635 132 2.0000 -0.4179565 -11.3732 133 2.0000 -0.4142773 -11.2731 134 2.0000 -0.3931725 -10.6988 135 2.0000 -0.3732565 -10.1568 136 2.0000 -0.3713151 -10.1040 137 0.9999 -0.3433677 -9.3435 (HOMO) 138 0.0001 -0.3259615 -8.8699 (LUMO) 139 0.0000 -0.3228090 -8.7841 140 0.0000 -0.3217128 -8.7543 141 -0.3076685 -8.3721 142 -0.3065604 -8.3419 ... ... ... 250 1.5077994 41.0293 ------------------------------------------------------------- HL-Gap 0.0174062 Eh 0.4736 eV Fermi-level -0.3459852 Eh -9.4147 eV SCC (total) 0 d, 0 h, 0 min, 0.089 sec SCC setup ... 0 min, 0.002 sec ( 2.420%) Dispersion ... 0 min, 0.002 sec ( 2.241%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.010 sec ( 11.670%) iterations ... 0 min, 0.035 sec ( 39.107%) molecular gradient ... 0 min, 0.038 sec ( 42.729%) printout ... 0 min, 0.001 sec ( 1.576%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.940717356622 Eh :: :: total w/o Gsasa/hb -153.900426528412 Eh :: :: gradient norm 0.000256030660 Eh/a0 :: :: HOMO-LUMO gap 0.473646571175 eV :: ::.................................................:: :: SCC energy -155.818525241848 Eh :: :: -> isotropic ES 0.301015620889 Eh :: :: -> anisotropic ES -0.010865834805 Eh :: :: -> anisotropic XC 0.054885340938 Eh :: :: -> dispersion -0.128075890827 Eh :: :: -> Gsolv -0.097688355721 Eh :: :: -> Gelec -0.057397527510 Eh :: :: -> Gsasa -0.044814708083 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.874117347118 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999161 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00026 estimated CPU time 45.27 min estimated wall time 3.78 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -6.60 10.21 12.80 17.87 19.96 24.44 eigval : 26.82 29.29 37.15 39.08 45.63 49.87 eigval : 54.20 66.67 70.41 74.54 78.62 88.77 eigval : 92.46 97.41 102.15 104.32 105.47 114.69 eigval : 118.89 128.59 133.77 142.95 156.50 166.08 eigval : 171.75 176.53 185.83 193.85 200.57 204.94 eigval : 209.28 211.13 222.16 230.25 241.18 249.30 eigval : 252.67 270.49 275.93 281.36 285.47 291.32 eigval : 298.21 305.71 313.94 321.47 326.19 326.97 eigval : 327.20 333.40 342.89 359.83 380.70 383.97 eigval : 385.99 397.19 399.88 420.81 430.33 433.82 eigval : 443.10 450.65 455.10 457.51 465.13 468.85 eigval : 475.19 476.03 492.42 510.51 513.64 524.03 eigval : 525.23 527.50 534.90 538.33 544.86 554.14 eigval : 557.91 563.23 565.49 572.57 578.58 611.67 eigval : 614.16 616.02 626.24 639.98 647.55 649.12 eigval : 672.69 678.72 683.17 705.20 706.73 710.04 eigval : 785.74 790.70 794.69 801.78 821.30 833.86 eigval : 834.46 850.14 865.38 868.69 871.21 872.27 eigval : 887.02 893.72 895.92 905.45 906.99 909.29 eigval : 914.95 920.57 922.13 948.29 975.87 976.99 eigval : 979.86 983.69 986.54 990.12 991.49 995.98 eigval : 1005.72 1009.94 1011.01 1032.73 1045.17 1046.50 eigval : 1063.27 1069.91 1076.10 1092.73 1095.76 1097.80 eigval : 1100.85 1104.05 1108.96 1113.58 1116.89 1117.78 eigval : 1129.83 1140.18 1152.35 1167.82 1171.24 1174.67 eigval : 1179.25 1184.01 1191.32 1198.31 1200.36 1201.72 eigval : 1204.27 1208.05 1212.12 1222.10 1222.99 1224.59 eigval : 1227.19 1231.61 1234.74 1243.23 1246.03 1256.87 eigval : 1262.35 1263.20 1277.97 1303.87 1305.67 1317.43 eigval : 1320.48 1326.68 1327.98 1330.17 1333.10 1333.79 eigval : 1335.19 1352.27 1358.57 1360.10 1381.39 1385.60 eigval : 1387.85 1390.28 1412.40 1422.57 1431.49 1437.61 eigval : 1439.18 1441.54 1443.74 1446.71 1448.59 1449.42 eigval : 1451.90 1455.26 1456.68 1457.75 1459.19 1464.63 eigval : 1470.37 1486.91 1540.29 1560.52 1561.27 1561.56 eigval : 1569.03 1570.06 1693.02 1699.30 1700.34 1703.30 eigval : 1704.20 1743.69 2791.49 2805.60 2823.42 2826.24 eigval : 2826.38 2839.04 2849.86 2869.03 2878.46 2893.66 eigval : 2912.71 2919.46 2926.26 2931.32 2947.95 2967.15 eigval : 2971.65 2980.88 3018.52 3028.12 3028.84 3033.15 eigval : 3039.14 3043.17 3054.40 3055.28 3056.60 3063.25 eigval : 3090.80 3094.33 3105.51 3107.12 3108.21 3113.14 eigval : 3122.27 3125.31 3127.72 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8603181 -23.4104 ... ... ... ... 125 2.0000 -0.4492143 -12.2237 126 2.0000 -0.4464459 -12.1484 127 2.0000 -0.4435614 -12.0699 128 2.0000 -0.4378143 -11.9135 129 2.0000 -0.4350905 -11.8394 130 2.0000 -0.4242867 -11.5454 131 2.0000 -0.4212755 -11.4635 132 2.0000 -0.4179565 -11.3732 133 2.0000 -0.4142773 -11.2731 134 2.0000 -0.3931725 -10.6988 135 2.0000 -0.3732566 -10.1568 136 2.0000 -0.3713150 -10.1040 137 0.9999 -0.3433678 -9.3435 (HOMO) 138 0.0001 -0.3259615 -8.8699 (LUMO) 139 0.0000 -0.3228089 -8.7841 140 0.0000 -0.3217128 -8.7543 141 -0.3076685 -8.3721 142 -0.3065604 -8.3419 143 -0.3012295 -8.1969 144 -0.2993767 -8.1465 145 -0.2697917 -7.3414 146 -0.2557121 -6.9583 147 -0.2516648 -6.8481 148 -0.2471700 -6.7258 ... ... ... 250 1.5077994 41.0293 ------------------------------------------------------------- HL-Gap 0.0174062 Eh 0.4736 eV Fermi-level -0.3459851 Eh -9.4147 eV # Z covCN q C6AA α(0) 1 7 N 2.692 -0.240 26.268 7.612 2 42 Mo 6.264 0.630 355.981 38.806 3 7 N 2.681 -0.294 27.572 7.799 4 6 C 3.915 0.012 20.319 6.407 5 6 C 3.883 -0.029 21.045 6.522 6 7 N 3.534 -0.086 22.912 7.109 7 6 C 3.826 -0.026 21.018 6.524 8 6 C 3.811 0.001 20.563 6.455 9 6 C 3.786 -0.029 21.100 6.543 10 6 C 3.825 0.003 20.504 6.443 11 7 N 2.685 -0.258 26.685 7.672 12 1 H 0.923 0.078 2.005 2.214 13 1 H 0.923 0.072 2.068 2.249 14 1 H 0.924 0.104 1.745 2.066 15 1 H 0.924 0.100 1.785 2.090 16 1 H 0.924 0.072 2.060 2.244 17 1 H 0.923 0.082 1.957 2.188 18 1 H 0.924 0.101 1.779 2.086 19 1 H 0.924 0.098 1.801 2.099 20 1 H 0.924 0.060 2.202 2.320 21 1 H 0.923 0.059 2.208 2.324 22 1 H 0.924 0.106 1.732 2.058 23 1 H 0.924 0.089 1.889 2.149 24 6 C 3.754 -0.147 23.393 6.897 25 6 C 2.819 0.246 22.878 7.837 26 8 O 0.858 -0.395 21.585 6.229 27 6 C 2.966 -0.002 28.066 8.690 28 6 C 2.923 -0.023 28.580 8.767 29 6 C 2.913 -0.047 29.155 8.854 30 6 C 2.788 0.172 24.299 8.074 31 9 F 0.786 -0.224 11.485 4.003 32 6 C 2.961 -0.020 28.495 8.756 33 6 C 3.106 0.186 23.908 8.012 34 8 O 1.657 -0.292 18.866 5.863 35 6 C 3.888 -0.004 20.597 6.452 36 6 C 2.933 -0.023 28.589 8.769 37 6 C 3.754 -0.147 23.405 6.899 38 6 C 2.818 0.242 22.948 7.849 39 8 O 0.858 -0.390 21.488 6.215 40 6 C 2.965 -0.009 28.237 8.716 41 6 C 2.923 -0.016 28.408 8.741 42 6 C 2.915 -0.041 29.009 8.832 43 6 C 2.785 0.177 24.202 8.058 44 9 F 0.787 -0.223 11.472 4.001 45 6 C 2.961 -0.029 28.733 8.792 46 6 C 2.819 0.231 23.156 7.885 47 8 O 0.858 -0.346 20.636 6.091 48 6 C 3.910 0.002 20.479 6.432 49 6 C 2.939 -0.006 28.160 8.703 50 6 C 3.754 -0.149 23.431 6.902 51 6 C 2.818 0.243 22.944 7.848 52 8 O 0.858 -0.397 21.616 6.234 53 6 C 2.967 -0.012 28.317 8.728 54 6 C 2.923 -0.018 28.453 8.748 55 6 C 2.915 -0.041 29.008 8.832 56 6 C 2.786 0.178 24.178 8.054 57 9 F 0.787 -0.223 11.473 4.001 58 6 C 2.962 -0.031 28.770 8.798 59 6 C 2.820 0.230 23.172 7.887 60 8 O 0.857 -0.365 20.994 6.143 61 6 C 3.809 0.009 20.415 6.432 62 6 C 2.937 -0.010 28.268 8.720 63 1 H 0.925 0.072 2.066 2.248 64 1 H 0.925 0.095 1.833 2.117 65 1 H 0.925 0.086 1.919 2.166 66 1 H 0.926 0.081 1.964 2.191 67 1 H 0.926 0.079 1.987 2.204 68 1 H 0.923 0.083 1.951 2.184 69 1 H 0.923 0.102 1.767 2.079 70 1 H 0.926 0.082 1.960 2.189 71 1 H 0.925 0.088 1.896 2.153 72 1 H 0.925 0.088 1.902 2.157 73 1 H 0.925 0.074 2.046 2.237 74 1 H 0.926 0.091 1.868 2.137 75 1 H 0.926 0.088 1.899 2.155 76 1 H 0.923 0.090 1.881 2.145 77 1 H 0.923 0.105 1.739 2.063 78 1 H 0.926 0.095 1.829 2.115 79 1 H 0.925 0.085 1.930 2.172 80 1 H 0.925 0.077 2.009 2.217 81 1 H 0.925 0.096 1.826 2.113 82 1 H 0.926 0.091 1.866 2.136 83 1 H 0.926 0.087 1.907 2.160 84 1 H 0.923 0.074 2.044 2.236 85 1 H 0.923 0.076 2.022 2.224 86 1 H 0.926 0.081 1.965 2.192 87 7 N 1.837 -0.125 24.481 7.332 88 7 N 1.885 -0.111 24.188 7.291 89 1 H 0.859 0.177 1.233 1.740 Mol. C6AA /au·bohr⁶ : 99618.024328 Mol. C8AA /au·bohr⁸ : 2699301.823700 Mol. α(0) /au : 494.075293 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 3.291 -- 2 Mo 1.026 35 C 1.009 8 C 1.006 2 42 Mo 6.891 -- 87 N 1.193 1 N 1.026 3 N 0.964 11 N 0.938 34 O 0.736 6 N 0.559 88 N 0.262 33 C 0.143 3 7 N 3.287 -- 61 C 1.022 4 C 1.005 2 Mo 0.964 4 6 C 3.982 -- 3 N 1.005 5 C 0.991 20 H 0.961 21 H 0.938 5 6 C 3.953 -- 4 C 0.991 23 H 0.960 6 N 0.951 22 H 0.941 6 7 N 3.563 -- 7 C 0.963 9 C 0.952 5 C 0.951 2 Mo 0.559 7 6 C 3.956 -- 8 C 0.983 6 N 0.963 15 H 0.959 14 H 0.945 8 6 C 3.977 -- 1 N 1.006 7 C 0.983 12 H 0.948 13 H 0.946 9 6 C 3.948 -- 10 C 0.985 19 H 0.961 18 H 0.955 6 N 0.952 10 6 C 3.976 -- 11 N 1.001 9 C 0.985 16 H 0.958 17 H 0.933 11 7 N 3.238 -- 48 C 1.027 10 C 1.001 2 Mo 0.938 12 1 H 0.989 -- 8 C 0.948 13 1 H 0.990 -- 8 C 0.946 14 1 H 0.988 -- 7 C 0.945 15 1 H 0.989 -- 7 C 0.959 16 1 H 0.992 -- 10 C 0.958 17 1 H 0.984 -- 10 C 0.933 18 1 H 0.989 -- 9 C 0.955 19 1 H 0.989 -- 9 C 0.961 20 1 H 0.994 -- 4 C 0.961 21 1 H 0.995 -- 4 C 0.938 22 1 H 0.989 -- 5 C 0.941 23 1 H 0.991 -- 5 C 0.960 24 6 C 3.990 -- 25 C 1.020 63 H 0.981 64 H 0.951 65 H 0.949 25 6 C 3.913 -- 26 O 1.810 24 C 1.020 27 C 1.007 26 8 O 2.040 -- 25 C 1.810 27 6 C 3.986 -- 36 C 1.427 28 C 1.362 25 C 1.007 28 6 C 3.912 -- 29 C 1.429 27 C 1.362 66 H 0.962 29 6 C 3.984 -- 28 C 1.429 30 C 1.425 67 H 0.963 30 6 C 3.842 -- 29 C 1.425 32 C 1.283 31 F 0.953 31 9 F 1.095 -- 30 C 0.953 32 6 C 3.974 -- 36 C 1.334 30 C 1.283 33 C 1.130 33 6 C 3.835 -- 34 O 1.402 32 C 1.130 35 C 0.986 2 Mo 0.143 34 8 O 2.411 -- 33 C 1.402 2 Mo 0.736 35 6 C 3.977 -- 1 N 1.009 33 C 0.986 68 H 0.924 69 H 0.912 36 6 C 3.938 -- 27 C 1.427 32 C 1.334 70 H 0.959 37 6 C 3.991 -- 38 C 1.018 73 H 0.982 72 H 0.953 71 H 0.952 38 6 C 3.915 -- 39 O 1.813 37 C 1.018 40 C 1.009 39 8 O 2.047 -- 38 C 1.813 40 6 C 3.987 -- 49 C 1.408 41 C 1.376 38 C 1.009 41 6 C 3.981 -- 42 C 1.449 40 C 1.376 74 H 0.960 42 6 C 3.986 -- 41 C 1.449 43 C 1.402 75 H 0.962 43 6 C 3.883 -- 42 C 1.402 45 C 1.337 44 F 0.961 44 9 F 1.098 -- 43 C 0.961 45 6 C 3.982 -- 49 C 1.383 43 C 1.337 46 C 1.026 46 6 C 3.914 -- 47 O 1.817 45 C 1.026 48 C 0.950 47 8 O 2.094 -- 46 C 1.817 48 6 C 3.982 -- 11 N 1.027 46 C 0.950 76 H 0.922 77 H 0.873 49 6 C 3.976 -- 40 C 1.408 45 C 1.383 78 H 0.956 50 6 C 3.990 -- 51 C 1.020 80 H 0.980 79 H 0.961 81 H 0.943 51 6 C 3.914 -- 52 O 1.804 50 C 1.020 53 C 1.012 52 8 O 2.041 -- 51 C 1.804 53 6 C 3.987 -- 62 C 1.403 54 C 1.376 51 C 1.012 54 6 C 3.980 -- 55 C 1.450 53 C 1.376 82 H 0.960 55 6 C 3.985 -- 54 C 1.450 56 C 1.400 83 H 0.962 56 6 C 3.882 -- 55 C 1.400 58 C 1.338 57 F 0.962 57 9 F 1.098 -- 56 C 0.962 58 6 C 3.984 -- 62 C 1.388 56 C 1.338 59 C 1.021 59 6 C 3.916 -- 60 O 1.798 58 C 1.021 61 C 0.965 60 8 O 2.074 -- 59 C 1.798 61 6 C 3.990 -- 3 N 1.022 59 C 0.965 84 H 0.929 85 H 0.918 62 6 C 3.980 -- 53 C 1.403 58 C 1.388 86 H 0.960 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.991 -- 24 C 0.951 65 1 H 0.992 -- 24 C 0.949 66 1 H 0.993 -- 28 C 0.962 67 1 H 0.993 -- 29 C 0.963 68 1 H 0.978 -- 35 C 0.924 69 1 H 0.971 -- 35 C 0.912 70 1 H 0.993 -- 36 C 0.959 71 1 H 0.992 -- 37 C 0.952 72 1 H 0.992 -- 37 C 0.953 73 1 H 0.994 -- 37 C 0.982 74 1 H 0.991 -- 41 C 0.960 75 1 H 0.991 -- 42 C 0.962 76 1 H 0.987 -- 48 C 0.922 77 1 H 0.987 -- 48 C 0.873 78 1 H 0.991 -- 49 C 0.956 79 1 H 0.993 -- 50 C 0.961 80 1 H 0.994 -- 50 C 0.980 81 1 H 0.991 -- 50 C 0.943 82 1 H 0.991 -- 54 C 0.960 83 1 H 0.991 -- 55 C 0.962 84 1 H 0.993 -- 61 C 0.929 85 1 H 0.993 -- 61 C 0.918 86 1 H 0.993 -- 62 C 0.960 87 7 N 3.244 -- 88 N 1.826 2 Mo 1.193 88 7 N 3.101 -- 87 N 1.826 89 H 0.884 2 Mo 0.262 89 1 H 0.941 -- 88 N 0.884 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.880 3.981 11.503 full: -9.831 3.959 11.424 39.608 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 7.461 -31.394 -70.179 -88.285 82.723 62.718 q+dip: 29.274 -37.176 -82.453 -102.198 81.163 53.179 full: 23.496 -35.783 -82.097 -103.669 81.275 58.600 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 802.6719469 center of mass at/Å : -4.2437382 1.7857885 4.7066593 moments of inertia/u·Å² : 0.6369009E+04 0.1595954E+05 0.1722587E+05 rotational constants/cm⁻¹ : 0.2646822E-02 0.1056273E-02 0.9786229E-03 * 80 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9321326 2 42 Mo 3 7 N 1.9081998 3 7 N 4 6 C 1.4483657 4 6 C 5 6 C 1.5271758 5 6 C 6 7 N 1.4821084 6 7 N 7 6 C 1.4744441 1 7 N 8 6 C 1.4379916 7 6 C 8 6 C 1.5331617 6 7 N 9 6 C 1.4865445 9 6 C 10 6 C 1.5296980 2 42 Mo 11 7 N 1.9362542 (max) 10 6 C 11 7 N 1.4400287 8 6 C 12 1 H 1.1008451 8 6 C 13 1 H 1.1024186 7 6 C 14 1 H 1.0948909 7 6 C 15 1 H 1.0964876 10 6 C 16 1 H 1.0971526 10 6 C 17 1 H 1.1010966 9 6 C 18 1 H 1.0924384 9 6 C 19 1 H 1.0926267 4 6 C 20 1 H 1.0963962 4 6 C 21 1 H 1.1030120 5 6 C 22 1 H 1.0925699 5 6 C 23 1 H 1.0955534 25 6 C 26 8 O 1.2142605 27 6 C 28 6 C 1.3962698 28 6 C 29 6 C 1.3853516 29 6 C 30 6 C 1.3775276 30 6 C 32 6 C 1.4076331 32 6 C 33 6 C 1.4423637 2 42 Mo 34 8 O 1.9101306 33 6 C 34 8 O 1.2622713 1 7 N 35 6 C 1.4400845 33 6 C 35 6 C 1.5023056 27 6 C 36 6 C 1.3869420 32 6 C 36 6 C 1.4016496 38 6 C 39 8 O 1.2136308 40 6 C 41 6 C 1.3956924 41 6 C 42 6 C 1.3824492 42 6 C 43 6 C 1.3836590 43 6 C 45 6 C 1.3967873 46 6 C 47 8 O 1.2094098 11 7 N 48 6 C 1.4276569 40 6 C 49 6 C 1.3899134 45 6 C 49 6 C 1.3954892 51 6 C 52 8 O 1.2145088 53 6 C 54 6 C 1.3950468 54 6 C 55 6 C 1.3819094 55 6 C 56 6 C 1.3835437 56 6 C 58 6 C 1.3961748 59 6 C 60 8 O 1.2132062 3 7 N 61 6 C 1.4390026 53 6 C 62 6 C 1.3901219 58 6 C 62 6 C 1.3941535 24 6 C 63 1 H 1.0869697 24 6 C 64 1 H 1.0874021 24 6 C 65 1 H 1.0873917 28 6 C 66 1 H 1.0766684 (min) 29 6 C 67 1 H 1.0788883 35 6 C 68 1 H 1.1036371 35 6 C 69 1 H 1.1035283 36 6 C 70 1 H 1.0781985 37 6 C 71 1 H 1.0877726 37 6 C 72 1 H 1.0876624 37 6 C 73 1 H 1.0872434 41 6 C 74 1 H 1.0771929 42 6 C 75 1 H 1.0788619 48 6 C 76 1 H 1.1034052 48 6 C 77 1 H 1.1065333 49 6 C 78 1 H 1.0809049 50 6 C 79 1 H 1.0867181 50 6 C 80 1 H 1.0872162 50 6 C 81 1 H 1.0885834 54 6 C 82 1 H 1.0772974 55 6 C 83 1 H 1.0787954 61 6 C 84 1 H 1.0988814 61 6 C 85 1 H 1.0988021 62 6 C 86 1 H 1.0804570 2 42 Mo 87 7 N 1.8425714 87 7 N 88 7 N 1.2017252 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0909583 1.1065333 1.0766684 6 C 6 C 23 1.4163052 1.5331617 1.3775276 6 C 7 N 9 1.4529141 1.4865445 1.4276569 7 N 7 N 1 1.2017252 1.2017252 1.2017252 6 C 8 O 6 1.2212146 1.2622713 1.2094098 7 N 42 Mo 4 1.9047895 1.9362542 1.8425714 8 O 42 Mo 1 1.9101306 1.9101306 1.9101306 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -6.60 10.21 12.80 17.87 19.96 24.44 eigval : 26.82 29.29 37.15 39.08 45.63 49.87 eigval : 54.20 66.67 70.41 74.54 78.62 88.77 eigval : 92.46 97.41 102.15 104.32 105.47 114.69 eigval : 118.89 128.59 133.77 142.95 156.50 166.08 eigval : 171.75 176.53 185.83 193.85 200.57 204.94 eigval : 209.28 211.13 222.16 230.25 241.18 249.30 eigval : 252.67 270.49 275.93 281.36 285.47 291.32 eigval : 298.21 305.71 313.94 321.47 326.19 326.97 eigval : 327.20 333.40 342.89 359.83 380.70 383.97 eigval : 385.99 397.19 399.88 420.81 430.33 433.82 eigval : 443.10 450.65 455.10 457.51 465.13 468.85 eigval : 475.19 476.03 492.42 510.51 513.64 524.03 eigval : 525.23 527.50 534.90 538.33 544.86 554.14 eigval : 557.91 563.23 565.49 572.57 578.58 611.67 eigval : 614.16 616.02 626.24 639.98 647.55 649.12 eigval : 672.69 678.72 683.17 705.20 706.73 710.04 eigval : 785.74 790.70 794.69 801.78 821.30 833.86 eigval : 834.46 850.14 865.38 868.69 871.21 872.27 eigval : 887.02 893.72 895.92 905.45 906.99 909.29 eigval : 914.95 920.57 922.13 948.29 975.87 976.99 eigval : 979.86 983.69 986.54 990.12 991.49 995.98 eigval : 1005.72 1009.94 1011.01 1032.73 1045.17 1046.50 eigval : 1063.27 1069.91 1076.10 1092.73 1095.76 1097.80 eigval : 1100.85 1104.05 1108.96 1113.58 1116.89 1117.78 eigval : 1129.83 1140.18 1152.35 1167.82 1171.24 1174.67 eigval : 1179.25 1184.01 1191.32 1198.31 1200.36 1201.72 eigval : 1204.27 1208.05 1212.12 1222.10 1222.99 1224.59 eigval : 1227.19 1231.61 1234.74 1243.23 1246.03 1256.87 eigval : 1262.35 1263.20 1277.97 1303.87 1305.67 1317.43 eigval : 1320.48 1326.68 1327.98 1330.17 1333.10 1333.79 eigval : 1335.19 1352.27 1358.57 1360.10 1381.39 1385.60 eigval : 1387.85 1390.28 1412.40 1422.57 1431.49 1437.61 eigval : 1439.18 1441.54 1443.74 1446.71 1448.59 1449.42 eigval : 1451.90 1455.26 1456.68 1457.75 1459.19 1464.63 eigval : 1470.37 1486.91 1540.29 1560.52 1561.27 1561.56 eigval : 1569.03 1570.06 1693.02 1699.30 1700.34 1703.30 eigval : 1704.20 1743.69 2791.49 2805.60 2823.42 2826.24 eigval : 2826.38 2839.04 2849.86 2869.03 2878.46 2893.66 eigval : 2912.71 2919.46 2926.26 2931.32 2947.95 2967.15 eigval : 2971.65 2980.88 3018.52 3028.12 3028.84 3033.15 eigval : 3039.14 3043.17 3054.40 3055.28 3056.60 3063.25 eigval : 3090.80 3094.33 3105.51 3107.12 3108.21 3113.14 eigval : 3122.27 3125.31 3127.72 reduced masses (amu) 1: 13.01 2: 15.66 3: 19.78 4: 20.42 5: 17.81 6: 23.58 7: 15.52 8: 15.37 9: 14.62 10: 13.53 11: 13.51 12: 13.26 13: 13.90 14: 12.08 15: 13.23 16: 15.78 17: 14.25 18: 13.33 19: 16.64 20: 14.45 21: 13.26 22: 20.43 23: 12.47 24: 12.51 25: 13.68 26: 13.29 27: 14.36 28: 14.96 29: 10.85 30: 15.22 31: 18.60 32: 14.36 33: 13.14 34: 16.91 35: 13.74 36: 17.31 37: 8.69 38: 5.36 39: 21.43 40: 5.68 41: 20.34 42: 1.78 43: 9.18 44: 11.11 45: 17.35 46: 18.07 47: 13.69 48: 10.54 49: 14.59 50: 20.49 51: 16.07 52: 13.48 53: 13.92 54: 12.14 55: 23.24 56: 11.73 57: 16.23 58: 15.49 59: 13.96 60: 14.63 61: 16.37 62: 15.44 63: 15.29 64: 15.61 65: 12.21 66: 11.03 67: 12.19 68: 12.48 69: 13.34 70: 16.49 71: 14.17 72: 11.81 73: 17.88 74: 12.24 75: 11.64 76: 12.82 77: 17.86 78: 10.09 79: 10.22 80: 14.70 81: 16.32 82: 11.89 83: 14.02 84: 12.74 85: 10.63 86: 14.80 87: 10.67 88: 9.55 89: 15.48 90: 16.17 91: 12.03 92: 12.35 93: 12.59 94: 12.17 95: 11.74 96: 10.08 97: 9.38 98: 9.79 99: 10.40 100: 11.26 101: 11.87 102: 11.53 103: 11.06 104: 10.90 105: 10.99 106: 12.36 107: 12.25 108: 12.05 109: 10.80 110: 11.81 111: 12.37 112: 8.07 113: 4.24 114: 4.18 115: 4.21 116: 5.90 117: 11.73 118: 11.40 119: 4.77 120: 5.01 121: 10.80 122: 3.85 123: 5.41 124: 3.74 125: 5.72 126: 6.76 127: 6.45 128: 4.44 129: 4.31 130: 8.25 131: 8.45 132: 8.12 133: 8.46 134: 6.27 135: 6.08 136: 7.66 137: 8.55 138: 7.17 139: 8.10 140: 8.74 141: 9.14 142: 7.25 143: 6.41 144: 7.14 145: 8.48 146: 9.47 147: 8.75 148: 4.71 149: 6.27 150: 6.37 151: 5.81 152: 7.43 153: 6.82 154: 8.71 155: 7.84 156: 7.51 157: 5.26 158: 6.63 159: 6.42 160: 6.91 161: 7.22 162: 7.18 163: 8.34 164: 5.61 165: 7.05 166: 6.58 167: 6.19 168: 6.51 169: 6.63 170: 6.65 171: 7.62 172: 5.20 173: 4.99 174: 4.63 175: 6.82 176: 4.62 177: 4.42 178: 5.13 179: 6.43 180: 9.08 181: 8.25 182: 8.35 183: 5.73 184: 5.95 185: 6.30 186: 4.31 187: 5.14 188: 11.98 189: 11.84 190: 4.10 191: 4.35 192: 11.37 193: 4.68 194: 3.32 195: 3.32 196: 3.28 197: 2.66 198: 10.18 199: 10.69 200: 10.77 201: 3.26 202: 6.40 203: 7.00 204: 2.11 205: 1.94 206: 2.48 207: 2.97 208: 1.83 209: 1.89 210: 1.91 211: 1.62 212: 9.00 213: 2.45 214: 8.89 215: 9.28 216: 1.90 217: 2.07 218: 1.85 219: 11.48 220: 11.67 221: 11.71 222: 11.70 223: 11.74 224: 11.72 225: 13.39 226: 13.41 227: 13.34 228: 13.33 229: 13.40 230: 13.83 231: 1.79 232: 1.96 233: 1.71 234: 1.85 235: 1.77 236: 1.44 237: 1.81 238: 1.48 239: 1.97 240: 1.47 241: 1.62 242: 1.66 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174: 34.95 175: 10.16 176: 19.55 177: 39.51 178:126.27 179: 66.87 180:293.42 181:156.52 182:211.13 183: 11.74 184: 34.86 185: 87.80 186: 13.04 187: 32.99 188: 1.31 189: 1.99 190: 9.56 191: 1.37 192: 50.02 193: 25.72 194: 71.52 195: 72.60 196:147.05 197: 50.93 198: 25.41 199: 69.51 200: 8.92 201: 54.96 202:236.68 203:204.59 204: 55.33 205: 9.87 206: 27.00 207: 35.68 208: 31.76 209: 16.31 210: 3.50 211: 14.02 212:140.18 213: 14.63 214: 20.38 215: 21.77 216: 16.72 217: 1.04 218: 3.89 219: 64.07 220: 79.11 221: 83.45 222: 16.35 223:184.24 224:129.01 225: 91.78 226: 64.24 227:986.81 228: 61.84 229:496.44 230:****** 231: 15.32 232: 18.39 233: 11.04 234: 28.97 235: 18.13 236: 69.64 237: 79.93 238: 95.26 239: 7.97 240: 17.40 241: 23.00 242: 41.28 243: 35.35 244: 60.92 245: 13.69 246: 17.70 247: 6.66 248: 3.18 249: 13.17 250: 6.26 251: 65.32 252: 7.72 253: 31.01 254: 17.55 255: 32.98 256: 45.77 257: 81.94 258: 39.46 259: 1.62 260: 1.08 261: 6.72 262: 13.05 263: 5.51 264: 10.34 265: 1.89 266: 2.29 267: 15.98 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: 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 6.6031680282090326 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.60 -2.63436 ( 0.03%) -1.65623 ( 99.97%) -1.65653 2 10.21 -2.37589 ( 0.17%) -1.52700 ( 99.83%) -1.52847 3 12.80 -2.24239 ( 0.43%) -1.46024 ( 99.57%) -1.46358 4 17.87 -2.04462 ( 1.61%) -1.36131 ( 98.39%) -1.37229 5 19.96 -1.97908 ( 2.48%) -1.32853 ( 97.52%) -1.34465 6 24.44 -1.85924 ( 5.40%) -1.26855 ( 94.60%) -1.30046 7 26.82 -1.80433 ( 7.65%) -1.24106 ( 92.35%) -1.28413 8 29.29 -1.75229 ( 10.53%) -1.21500 ( 89.47%) -1.27158 9 37.15 -1.61167 ( 23.36%) -1.14455 ( 76.64%) -1.25365 10 39.08 -1.58167 ( 27.19%) -1.12950 ( 72.81%) -1.25243 11 45.63 -1.49020 ( 40.96%) -1.08361 ( 59.04%) -1.25016 12 49.87 -1.43778 ( 49.75%) -1.05729 ( 50.25%) -1.24658 13 54.20 -1.38876 ( 58.00%) -1.03265 ( 42.00%) -1.23918 14 66.67 -1.26690 ( 75.97%) -0.97129 ( 24.03%) -1.19587 15 70.41 -1.23493 ( 79.72%) -0.95515 ( 20.28%) -1.17819 16 74.54 -1.20145 ( 83.16%) -0.93825 ( 16.84%) -1.15714 17 78.62 -1.17027 ( 85.94%) -0.92248 ( 14.06%) -1.13543 18 88.77 -1.09926 ( 90.86%) -0.88649 ( 9.14%) -1.07980 19 92.46 -1.07555 ( 92.12%) -0.87444 ( 7.88%) -1.05970 20 97.41 -1.04516 ( 93.51%) -0.85898 ( 6.49%) -1.03307 21 102.15 -1.01752 ( 94.57%) -0.84489 ( 5.43%) -1.00815 22 104.32 -1.00534 ( 94.99%) -0.83867 ( 5.01%) -0.99698 23 105.47 -0.99897 ( 95.19%) -0.83542 ( 4.81%) -0.99110 24 114.69 -0.95049 ( 96.51%) -0.81061 ( 3.49%) -0.94562 25 118.89 -0.92975 ( 96.97%) -0.79996 ( 3.03%) -0.92581 26 128.59 -0.88464 ( 97.76%) -0.77673 ( 2.24%) -0.88223 27 133.77 -0.86201 ( 98.09%) -0.76503 ( 1.91%) -0.86015 28 142.95 -0.82407 ( 98.53%) -0.74534 ( 1.47%) -0.82291 29 156.50 -0.77272 ( 98.97%) -0.71853 ( 1.03%) -0.77216 30 166.08 -0.73923 ( 99.19%) -0.70093 ( 0.81%) -0.73892 31 171.75 -0.72039 ( 99.29%) -0.69097 ( 0.71%) -0.72018 32 176.53 -0.70505 ( 99.36%) -0.68284 ( 0.64%) -0.70491 33 185.83 -0.67652 ( 99.48%) -0.66765 ( 0.52%) -0.67648 34 193.85 -0.65316 ( 99.56%) -0.65512 ( 0.44%) -0.65316 35 200.57 -0.63443 ( 99.62%) -0.64503 ( 0.38%) -0.63447 36 204.94 -0.62263 ( 99.65%) -0.63864 ( 0.35%) -0.62268 37 209.28 -0.61118 ( 99.68%) -0.63243 ( 0.32%) -0.61125 38 211.13 -0.60641 ( 99.69%) -0.62983 ( 0.31%) -0.60648 39 222.16 -0.57884 ( 99.74%) -0.61475 ( 0.26%) -0.57893 40 230.25 -0.55962 ( 99.78%) -0.60414 ( 0.22%) -0.55971 41 241.18 -0.53492 ( 99.82%) -0.59040 ( 0.18%) -0.53502 42 249.30 -0.51745 ( 99.84%) -0.58060 ( 0.16%) -0.51755 43 252.67 -0.51040 ( 99.85%) -0.57662 ( 0.15%) -0.51050 44 270.49 -0.47498 ( 99.88%) -0.55643 ( 0.12%) -0.47507 45 275.93 -0.46475 ( 99.89%) -0.55053 ( 0.11%) -0.46484 46 281.36 -0.45479 ( 99.90%) -0.54476 ( 0.10%) -0.45488 47 285.47 -0.44743 ( 99.91%) -0.54046 ( 0.09%) -0.44751 48 291.32 -0.43717 ( 99.91%) -0.53445 ( 0.09%) -0.43726 49 298.21 -0.42544 ( 99.92%) -0.52753 ( 0.08%) -0.42552 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.353E+26 30713.920 177.489 196.336 ROT 0.101E+09 888.752 2.981 39.609 INT 0.357E+34 31602.672 180.470 235.945 TR 0.220E+29 1481.254 4.968 45.905 TOT 33083.9261 185.4379 281.8500 1179.2605 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.527226E-01 0.715750E+00 0.133916E+00 0.581834E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.358883094292 Eh :: ::.................................................:: :: total energy -153.940717359435 Eh :: :: zero point energy 0.663027709243 Eh :: :: G(RRHO) w/o ZPVE -0.081193444100 Eh :: :: G(RRHO) contrib. 0.581834265143 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.940717359435 Eh | | TOTAL ENTHALPY -153.224967057956 Eh | | TOTAL FREE ENERGY -153.358883094292 Eh | | GRADIENT NORM 0.000256142410 Eh/α | | HOMO-LUMO GAP 0.473647509408 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:29.842 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.415 sec * cpu-time: 0 d, 0 h, 5 min, 40.553 sec * ratio c/w: 11.577 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.268 sec * cpu-time: 0 d, 0 h, 0 min, 3.168 sec * ratio c/w: 11.831 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.686 sec * cpu-time: 0 d, 0 h, 1 min, 56.117 sec * ratio c/w: 11.988 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.911 sec * cpu-time: 0 d, 0 h, 3 min, 38.609 sec * ratio c/w: 11.560 speedup