----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:29.221 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 309 : : # atomic orbitals 308 : : # shells 184 : : # electrons 310 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.1085797 -0.167109E+03 0.422E-05 1.45 0.0 T 2 -167.1085797 0.933369E-10 0.660E-05 1.45 136.7 T 3 -167.1085797 -0.113431E-09 0.206E-05 1.45 438.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6722364 -18.2925 ... ... ... ... 149 2.0000 -0.3810468 -10.3688 150 2.0000 -0.3529615 -9.6046 151 2.0000 -0.3517708 -9.5722 152 2.0000 -0.3332482 -9.0681 153 2.0000 -0.3270818 -8.9003 154 2.0000 -0.3254788 -8.8567 155 2.0000 -0.2799058 -7.6166 (HOMO) 156 -0.2264959 -6.1633 (LUMO) 157 -0.2249555 -6.1214 158 -0.2243531 -6.1050 159 -0.2237058 -6.0873 160 -0.2230269 -6.0689 ... ... ... 308 1.2272834 33.3961 ------------------------------------------------------------- HL-Gap 0.0534099 Eh 1.4534 eV Fermi-level -0.2533453 Eh -6.8939 eV SCC (total) 0 d, 0 h, 0 min, 0.188 sec SCC setup ... 0 min, 0.003 sec ( 1.653%) Dispersion ... 0 min, 0.003 sec ( 1.654%) classical contributions ... 0 min, 0.000 sec ( 0.250%) integral evaluation ... 0 min, 0.027 sec ( 14.552%) iterations ... 0 min, 0.061 sec ( 32.382%) molecular gradient ... 0 min, 0.091 sec ( 48.470%) printout ... 0 min, 0.002 sec ( 1.015%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -164.559863117170 Eh :: :: total w/o Gsasa/hb -164.502904605306 Eh :: :: gradient norm 0.106335889258 Eh/a0 :: :: HOMO-LUMO gap 1.453358275549 eV :: ::.................................................:: :: SCC energy -167.108579720547 Eh :: :: -> isotropic ES 0.107923343743 Eh :: :: -> anisotropic ES 0.032276277578 Eh :: :: -> anisotropic XC 0.118413493057 Eh :: :: -> dispersion -0.168178024760 Eh :: :: -> Gsolv -0.066482193340 Eh :: :: -> Gelec -0.009523681476 Eh :: :: -> Gsasa -0.061482391735 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.542785756843 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : 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 1.0021157103536724E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010032 0.010055 0.010122 0.010160 0.010244 0.010273 0.010409 0.010422 0.010477 0.010539 0.010641 Highest eigenvalues 1.931375 1.931982 1.933480 1.946359 1.947920 1.948013 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.1085797 -0.167109E+03 0.208E-05 1.45 0.0 T 2 -167.1085797 0.386535E-11 0.360E-05 1.45 250.4 T 3 -167.1085797 -0.520117E-11 0.493E-06 1.45 1829.9 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.100 sec * total energy : -164.5598631 Eh change -0.2955858E-11 Eh gradient norm : 0.1063359 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3436791 α lambda -0.2192113E-01 maximum displ.: 0.0788798 α in ANC's #210, #124, #216, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.2299117 -0.167230E+03 0.188E-01 1.45 0.0 T 2 -167.2278799 0.203181E-02 0.255E-01 1.51 1.0 T 3 -167.2301482 -0.226829E-02 0.141E-01 1.44 1.0 T 4 -167.2300139 0.134349E-03 0.776E-02 1.42 1.0 T 5 -167.2304280 -0.414088E-03 0.191E-02 1.44 1.0 T 6 -167.2304590 -0.309987E-04 0.755E-03 1.43 1.2 T 7 -167.2304594 -0.446796E-06 0.521E-03 1.43 1.7 T 8 -167.2304596 -0.157003E-06 0.257E-03 1.43 3.5 T 9 -167.2304596 -0.668111E-07 0.669E-04 1.43 13.5 T 10 -167.2304596 -0.975791E-08 0.295E-04 1.43 30.6 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.103 sec * total energy : -164.5736624 Eh change -0.1379933E-01 Eh gradient norm : 0.0244529 Eh/α predicted -0.1225591E-01 ( -11.18%) displ. norm : 0.3228527 α lambda -0.4251375E-02 maximum displ.: 0.1071815 α in ANC's #80, #34, #52, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.2883578 -0.167288E+03 0.773E-02 1.43 0.0 T 2 -167.2874344 0.923457E-03 0.152E-01 1.35 1.0 T 3 -167.2885879 -0.115357E-02 0.450E-02 1.38 1.0 T 4 -167.2886047 -0.167865E-04 0.291E-02 1.40 1.0 T 5 -167.2886259 -0.212140E-04 0.193E-02 1.39 1.0 T 6 -167.2886312 -0.520254E-05 0.559E-03 1.39 1.6 T 7 -167.2886312 -0.940326E-07 0.250E-03 1.39 3.6 T 8 -167.2886314 -0.151932E-06 0.132E-03 1.39 6.8 T 9 -167.2886314 -0.778667E-08 0.769E-04 1.39 11.7 T 10 -167.2886314 -0.955629E-08 0.137E-04 1.39 65.8 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.095 sec * total energy : -164.5762743 Eh change -0.2611833E-02 Eh gradient norm : 0.0078474 Eh/α predicted -0.2347320E-02 ( -10.13%) displ. norm : 0.2544205 α lambda -0.9781526E-03 maximum displ.: 0.0636498 α in ANC's #6, #22, #37, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.2988456 -0.167299E+03 0.465E-02 1.35 0.0 T 2 -167.2987230 0.122637E-03 0.770E-02 1.34 1.0 T 3 -167.2988800 -0.156939E-03 0.229E-02 1.35 1.0 T 4 -167.2988750 0.494623E-05 0.234E-02 1.35 1.0 T 5 -167.2988805 -0.549339E-05 0.419E-03 1.35 2.2 T 6 -167.2988808 -0.336121E-06 0.317E-03 1.35 2.8 T 7 -167.2988809 -0.364238E-07 0.148E-03 1.35 6.1 T 8 -167.2988809 -0.122554E-07 0.886E-04 1.35 10.2 T 9 -167.2988809 -0.808458E-08 0.386E-04 1.35 23.3 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.068 sec * total energy : -164.5769615 Eh change -0.6872629E-03 Eh gradient norm : 0.0056297 Eh/α predicted -0.5207451E-03 ( -24.23%) displ. norm : 0.3017770 α lambda -0.5989653E-03 maximum displ.: 0.1019126 α in ANC's #6, #22, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.2987527 -0.167299E+03 0.437E-02 1.33 0.0 T 2 -167.2984653 0.287452E-03 0.919E-02 1.29 1.0 T 3 -167.2988144 -0.349085E-03 0.208E-02 1.31 1.0 T 4 -167.2988057 0.869252E-05 0.183E-02 1.32 1.0 T 5 -167.2988186 -0.129166E-04 0.898E-03 1.31 1.0 T 6 -167.2988197 -0.107252E-05 0.250E-03 1.31 3.6 T 7 -167.2988197 -0.202082E-07 0.717E-04 1.31 12.6 T 8 -167.2988197 -0.412973E-08 0.307E-04 1.31 29.4 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.073 sec * total energy : -164.5773845 Eh change -0.4229136E-03 Eh gradient norm : 0.0036781 Eh/α predicted -0.3267571E-03 ( -22.74%) displ. norm : 0.3203981 α lambda -0.3934332E-03 maximum displ.: 0.1286348 α in ANC's #6, #22, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.2964018 -0.167296E+03 0.339E-02 1.30 0.0 T 2 -167.2963619 0.398978E-04 0.456E-02 1.29 1.0 T 3 -167.2964090 -0.471175E-04 0.196E-02 1.29 1.0 T 4 -167.2964110 -0.206781E-05 0.185E-02 1.29 1.0 T 5 -167.2964127 -0.162999E-05 0.237E-03 1.29 3.8 T 6 -167.2964129 -0.178362E-06 0.168E-03 1.29 5.4 T 7 -167.2964129 -0.187288E-07 0.508E-04 1.29 17.7 T 8 -167.2964129 -0.799133E-09 0.218E-04 1.29 41.4 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.072 sec * total energy : -164.5776849 Eh change -0.3004662E-03 Eh gradient norm : 0.0038227 Eh/α predicted -0.2169120E-03 ( -27.81%) displ. norm : 0.3862799 α lambda -0.3829155E-03 maximum displ.: 0.1712028 α in ANC's #6, #12, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.2945138 -0.167295E+03 0.356E-02 1.29 0.0 T 2 -167.2944940 0.197796E-04 0.350E-02 1.28 1.0 T 3 -167.2945066 -0.125872E-04 0.277E-02 1.29 1.0 T 4 -167.2945206 -0.140059E-04 0.194E-02 1.28 1.0 T 5 -167.2945219 -0.133254E-05 0.363E-03 1.28 2.5 T 6 -167.2945222 -0.292018E-06 0.136E-03 1.28 6.6 T 7 -167.2945222 -0.262728E-07 0.852E-04 1.28 10.6 T 8 -167.2945222 -0.188629E-08 0.270E-04 1.28 33.4 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.073 sec * total energy : -164.5779811 Eh change -0.2961629E-03 Eh gradient norm : 0.0040663 Eh/α predicted -0.2200272E-03 ( -25.71%) displ. norm : 0.4021480 α lambda -0.3359059E-03 maximum displ.: 0.1941356 α in ANC's #6, #18, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.2948530 -0.167295E+03 0.335E-02 1.29 0.0 T 2 -167.2948543 -0.127701E-05 0.285E-02 1.29 1.0 T 3 -167.2948557 -0.144122E-05 0.214E-02 1.28 1.0 T 4 -167.2948565 -0.784860E-06 0.548E-03 1.28 1.6 T 5 -167.2948568 -0.343730E-06 0.349E-03 1.28 2.6 T 6 -167.2948570 -0.197683E-06 0.115E-03 1.28 7.8 T 7 -167.2948571 -0.113811E-07 0.125E-03 1.28 7.2 T 8 -167.2948571 -0.168829E-07 0.361E-04 1.28 25.0 T 9 -167.2948571 -0.227732E-08 0.264E-04 1.28 34.2 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.069 sec * total energy : -164.5782437 Eh change -0.2625952E-03 Eh gradient norm : 0.0033911 Eh/α predicted -0.1951223E-03 ( -25.69%) displ. norm : 0.4021453 α lambda -0.2838349E-03 maximum displ.: 0.2066832 α in ANC's #6, #18, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.2969855 -0.167297E+03 0.325E-02 1.29 0.0 T 2 -167.2969858 -0.319125E-06 0.299E-02 1.29 1.0 T 3 -167.2969879 -0.206477E-05 0.191E-02 1.29 1.0 T 4 -167.2969883 -0.410803E-06 0.726E-03 1.29 1.2 T 5 -167.2969886 -0.334670E-06 0.370E-03 1.29 2.4 T 6 -167.2969887 -0.855021E-07 0.756E-04 1.29 11.9 T 7 -167.2969887 0.470828E-08 0.832E-04 1.29 10.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.081 sec * total energy : -164.5784684 Eh change -0.2247185E-03 Eh gradient norm : 0.0026677 Eh/α predicted -0.1648901E-03 ( -26.62%) displ. norm : 0.4011227 α lambda -0.2451483E-03 maximum displ.: 0.2142642 α in ANC's #6, #18, #21, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.2994548 -0.167299E+03 0.320E-02 1.30 0.0 T 2 -167.2994542 0.636855E-06 0.299E-02 1.29 1.0 T 3 -167.2994563 -0.217929E-05 0.187E-02 1.30 1.0 T 4 -167.2994564 -0.558814E-07 0.102E-02 1.29 1.0 T 5 -167.2994571 -0.702289E-06 0.337E-03 1.30 2.7 T 6 -167.2994573 -0.181156E-06 0.940E-04 1.29 9.6 T 7 -167.2994573 -0.570626E-08 0.632E-04 1.30 14.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.068 sec * total energy : -164.5786649 Eh change -0.1965214E-03 Eh gradient norm : 0.0025680 Eh/α predicted -0.1422965E-03 ( -27.59%) displ. norm : 0.4003997 α lambda -0.2156633E-03 maximum displ.: 0.2193153 α in ANC's #6, #18, #21, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.3010695 -0.167301E+03 0.324E-02 1.30 0.0 T 2 -167.3010650 0.456653E-05 0.301E-02 1.29 1.0 T 3 -167.3010680 -0.301316E-05 0.205E-02 1.30 1.0 T 4 -167.3010673 0.652787E-06 0.207E-02 1.29 1.0 T 5 -167.3010723 -0.499110E-05 0.250E-03 1.30 3.6 T 6 -167.3010725 -0.225647E-06 0.101E-03 1.30 9.0 T 7 -167.3010726 -0.119787E-07 0.362E-04 1.30 24.9 T 8 -167.3010726 -0.125624E-09 0.255E-04 1.30 35.4 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.068 sec * total energy : -164.5788377 Eh change -0.1727783E-03 Eh gradient norm : 0.0026273 Eh/α predicted -0.1251201E-03 ( -27.58%) displ. norm : 0.3869083 α lambda -0.1792111E-03 maximum displ.: 0.2167948 α in ANC's #6, #18, #21, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.3014436 -0.167301E+03 0.320E-02 1.30 0.0 T 2 -167.3014376 0.603924E-05 0.308E-02 1.29 1.0 T 3 -167.3014420 -0.446738E-05 0.200E-02 1.30 1.0 T 4 -167.3014411 0.918033E-06 0.213E-02 1.29 1.0 T 5 -167.3014467 -0.564171E-05 0.188E-03 1.29 4.8 T 6 -167.3014469 -0.134641E-06 0.851E-04 1.29 10.6 T 7 -167.3014469 -0.607440E-08 0.359E-04 1.29 25.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.068 sec * total energy : -164.5789789 Eh change -0.1412272E-03 Eh gradient norm : 0.0023639 Eh/α predicted -0.1030238E-03 ( -27.05%) displ. norm : 0.3314587 α lambda -0.1304318E-03 maximum displ.: 0.1906698 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.3011454 -0.167301E+03 0.279E-02 1.29 0.0 T 2 -167.3011416 0.380074E-05 0.279E-02 1.29 1.0 T 3 -167.3011455 -0.390272E-05 0.162E-02 1.29 1.0 T 4 -167.3011430 0.257530E-05 0.176E-02 1.29 1.0 T 5 -167.3011479 -0.495379E-05 0.135E-03 1.29 6.7 T 6 -167.3011480 -0.713638E-07 0.860E-04 1.29 10.5 T 7 -167.3011480 -0.470087E-08 0.359E-04 1.29 25.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.074 sec * total energy : -164.5790822 Eh change -0.1033182E-03 Eh gradient norm : 0.0018519 Eh/α predicted -0.7239046E-04 ( -29.93%) displ. norm : 0.4280673 α lambda -0.1028254E-03 maximum displ.: 0.2501212 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.3003696 -0.167300E+03 0.372E-02 1.29 0.0 T 2 -167.3003675 0.211658E-05 0.363E-02 1.29 1.0 T 3 -167.3003722 -0.474714E-05 0.199E-02 1.29 1.0 T 4 -167.3003714 0.828526E-06 0.102E-02 1.28 1.0 T 5 -167.3003733 -0.192547E-05 0.161E-03 1.28 5.6 T 6 -167.3003734 -0.764747E-07 0.156E-03 1.28 5.8 T 7 -167.3003734 -0.168706E-07 0.623E-04 1.29 14.5 T 8 -167.3003734 -0.678293E-08 0.233E-04 1.29 38.7 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.068 sec * total energy : -164.5791899 Eh change -0.1076221E-03 Eh gradient norm : 0.0017327 Eh/α predicted -0.5560072E-04 ( -48.34%) displ. norm : 0.2550883 α lambda -0.5765884E-04 maximum displ.: 0.1505821 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.3002059 -0.167300E+03 0.225E-02 1.29 0.0 T 2 -167.3002039 0.198380E-05 0.212E-02 1.29 1.0 T 3 -167.3002059 -0.200665E-05 0.138E-02 1.29 1.0 T 4 -167.3002056 0.301508E-06 0.127E-02 1.29 1.0 T 5 -167.3002075 -0.187040E-05 0.172E-03 1.29 5.2 T 6 -167.3002076 -0.608513E-07 0.134E-03 1.29 6.7 T 7 -167.3002076 -0.269149E-07 0.311E-04 1.29 29.0 T 8 -167.3002076 -0.121415E-08 0.127E-04 1.29 71.0 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.069 sec * total energy : -164.5792605 Eh change -0.7063860E-04 Eh gradient norm : 0.0015345 Eh/α predicted -0.2966551E-04 ( -58.00%) displ. norm : 0.3126748 α lambda -0.7476449E-04 maximum displ.: 0.1742733 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.3003436 -0.167300E+03 0.293E-02 1.29 0.0 T 2 -167.3003397 0.393472E-05 0.247E-02 1.29 1.0 T 3 -167.3003390 0.660100E-06 0.219E-02 1.29 1.0 T 4 -167.3003440 -0.496675E-05 0.157E-02 1.29 1.0 T 5 -167.3003461 -0.211491E-05 0.300E-03 1.29 3.0 T 6 -167.3003462 -0.105487E-06 0.121E-03 1.29 7.4 T 7 -167.3003462 -0.407009E-07 0.406E-04 1.29 22.2 T 8 -167.3003462 -0.268778E-08 0.187E-04 1.29 48.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.092 sec * total energy : -164.5793487 Eh change -0.8823617E-04 Eh gradient norm : 0.0014610 Eh/α predicted -0.3900736E-04 ( -55.79%) displ. norm : 0.3830423 α lambda -0.7617867E-04 maximum displ.: 0.2096428 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.2997788 -0.167300E+03 0.364E-02 1.30 0.0 T 2 -167.2997785 0.328992E-06 0.283E-02 1.29 1.0 T 3 -167.2997780 0.444576E-06 0.269E-02 1.29 1.0 T 4 -167.2997801 -0.206379E-05 0.913E-03 1.29 1.0 T 5 -167.2997806 -0.528669E-06 0.247E-03 1.29 3.7 T 6 -167.2997807 -0.623402E-07 0.769E-04 1.29 11.7 T 7 -167.2997807 0.753204E-09 0.579E-04 1.29 15.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.078 sec * total energy : -164.5794397 Eh change -0.9092280E-04 Eh gradient norm : 0.0016621 Eh/α predicted -0.4057582E-04 ( -55.37%) displ. norm : 0.4658463 α lambda -0.8452768E-04 maximum displ.: 0.2514152 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.2998396 -0.167300E+03 0.445E-02 1.30 0.0 T 2 -167.2998396 0.108797E-07 0.319E-02 1.30 1.0 T 3 -167.2998365 0.310358E-05 0.356E-02 1.30 1.0 T 4 -167.2998403 -0.378517E-05 0.634E-03 1.29 1.4 T 5 -167.2998412 -0.922724E-06 0.318E-03 1.30 2.8 T 6 -167.2998416 -0.448800E-06 0.136E-03 1.29 6.6 T 7 -167.2998417 -0.209575E-07 0.425E-04 1.29 21.2 T 8 -167.2998417 0.286178E-09 0.181E-04 1.29 49.9 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.103 sec * total energy : -164.5795429 Eh change -0.1032535E-03 Eh gradient norm : 0.0017626 Eh/α predicted -0.4634361E-04 ( -55.12%) displ. norm : 0.5801129 α lambda -0.9956429E-04 maximum displ.: 0.3139849 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.2991353 -0.167299E+03 0.562E-02 1.30 0.0 T 2 -167.2991175 0.177465E-04 0.460E-02 1.29 1.0 T 3 -167.2990964 0.210997E-04 0.509E-02 1.30 1.0 T 4 -167.2991391 -0.426839E-04 0.177E-02 1.29 1.0 T 5 -167.2991411 -0.199413E-05 0.270E-03 1.29 3.3 T 6 -167.2991413 -0.159541E-06 0.157E-03 1.29 5.7 T 7 -167.2991413 -0.137339E-07 0.561E-04 1.29 16.1 T 8 -167.2991413 -0.512273E-09 0.216E-04 1.29 41.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.087 sec * total energy : -164.5796585 Eh change -0.1155395E-03 Eh gradient norm : 0.0017257 Eh/α predicted -0.5723090E-04 ( -50.47%) displ. norm : 0.6005875 α lambda -0.9031955E-04 maximum displ.: 0.3293144 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.2994964 -0.167299E+03 0.580E-02 1.29 0.0 T 2 -167.2994868 0.960151E-05 0.442E-02 1.29 1.0 T 3 -167.2994610 0.258478E-04 0.512E-02 1.30 1.0 T 4 -167.2994950 -0.340282E-04 0.193E-02 1.29 1.0 T 5 -167.2995006 -0.558646E-05 0.159E-03 1.29 5.7 T 6 -167.2995007 -0.776038E-07 0.119E-03 1.29 7.5 T 7 -167.2995007 -0.444027E-08 0.544E-04 1.29 16.6 T 8 -167.2995007 -0.670099E-09 0.272E-04 1.29 33.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -164.5797533 Eh change -0.9482036E-04 Eh gradient norm : 0.0017332 Eh/α predicted -0.5240186E-04 ( -44.74%) displ. norm : 0.4856878 α lambda -0.5917542E-04 maximum displ.: 0.2716125 α in ANC's #6, #3, #1, ... * RMSD in coord.: 0.5343020 α energy gain -0.1989016E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020525250784803E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010041 0.010053 0.010138 0.010182 0.010260 0.010288 0.010445 0.010460 0.010516 0.010595 0.010693 Highest eigenvalues 2.018636 2.019443 2.021057 2.029269 2.031634 2.032190 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.3000417 -0.167300E+03 0.462E-02 1.29 0.0 T 2 -167.3000170 0.246457E-04 0.411E-02 1.28 1.0 T 3 -167.3000131 0.394524E-05 0.411E-02 1.29 1.0 T 4 -167.3000447 -0.316605E-04 0.190E-02 1.29 1.0 T 5 -167.3000482 -0.341723E-05 0.244E-03 1.29 3.7 T 6 -167.3000483 -0.147877E-06 0.916E-04 1.28 9.8 T 7 -167.3000483 -0.874167E-09 0.579E-04 1.28 15.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.073 sec * total energy : -164.5798156 Eh change -0.6229149E-04 Eh gradient norm : 0.0012714 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0490986 α lambda -0.1786399E-04 maximum displ.: 0.0189249 α in ANC's #11, #17, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.3009512 -0.167301E+03 0.766E-03 1.28 0.0 T 2 -167.3009502 0.102536E-05 0.847E-03 1.29 1.1 T 3 -167.3009512 -0.998463E-06 0.510E-03 1.28 1.8 T 4 -167.3009514 -0.241309E-06 0.443E-03 1.28 2.0 T 5 -167.3009516 -0.125703E-06 0.675E-04 1.28 13.4 T 6 -167.3009516 -0.116647E-07 0.275E-04 1.28 32.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.073 sec * total energy : -164.5798366 Eh change -0.2108165E-04 Eh gradient norm : 0.0006768 Eh/α predicted -0.8947430E-05 ( -57.56%) displ. norm : 0.1697608 α lambda -0.4163738E-04 maximum displ.: 0.0691089 α in ANC's #11, #17, #19, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.3016760 -0.167302E+03 0.195E-02 1.29 0.0 T 2 -167.3016746 0.136616E-05 0.169E-02 1.29 1.0 T 3 -167.3016748 -0.181789E-06 0.137E-02 1.28 1.0 T 4 -167.3016756 -0.722717E-06 0.106E-02 1.29 1.0 T 5 -167.3016771 -0.153879E-05 0.138E-03 1.29 6.5 T 6 -167.3016771 -0.567499E-07 0.330E-04 1.29 27.3 T 7 -167.3016771 0.184943E-08 0.343E-04 1.29 26.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.071 sec * total energy : -164.5798766 Eh change -0.3998677E-04 Eh gradient norm : 0.0014661 Eh/α predicted -0.2108766E-04 ( -47.26%) displ. norm : 0.1251376 α lambda -0.1737164E-04 maximum displ.: 0.0559549 α in ANC's #11, #17, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.3009177 -0.167301E+03 0.141E-02 1.28 0.0 T 2 -167.3009171 0.551559E-06 0.121E-02 1.29 1.0 T 3 -167.3009173 -0.162949E-06 0.966E-03 1.28 1.0 T 4 -167.3009174 -0.128177E-06 0.709E-03 1.29 1.3 T 5 -167.3009182 -0.789036E-06 0.142E-03 1.28 6.3 T 6 -167.3009182 -0.541949E-07 0.287E-04 1.28 31.5 T 7 -167.3009182 -0.610100E-09 0.202E-04 1.28 44.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -164.5798959 Eh change -0.1923011E-04 Eh gradient norm : 0.0010636 Eh/α predicted -0.8753254E-05 ( -54.48%) displ. norm : 0.1476681 α lambda -0.1766781E-04 maximum displ.: 0.0678418 α in ANC's #11, #17, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.3007513 -0.167301E+03 0.166E-02 1.28 0.0 T 2 -167.3007512 0.102711E-06 0.130E-02 1.28 1.0 T 3 -167.3007514 -0.191749E-06 0.105E-02 1.28 1.0 T 4 -167.3007516 -0.275384E-06 0.430E-03 1.28 2.1 T 5 -167.3007518 -0.195883E-06 0.190E-03 1.28 4.8 T 6 -167.3007519 -0.753066E-07 0.435E-04 1.28 20.7 T 7 -167.3007519 -0.250913E-08 0.194E-04 1.28 46.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.068 sec * total energy : -164.5799161 Eh change -0.2020756E-04 Eh gradient norm : 0.0005694 Eh/α predicted -0.8925386E-05 ( -55.83%) displ. norm : 0.1727793 α lambda -0.1867228E-04 maximum displ.: 0.0794395 α in ANC's #11, #17, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.3004655 -0.167300E+03 0.191E-02 1.28 0.0 T 2 -167.3004652 0.355330E-06 0.161E-02 1.28 1.0 T 3 -167.3004657 -0.562712E-06 0.115E-02 1.28 1.0 T 4 -167.3004659 -0.204353E-06 0.423E-03 1.28 2.1 T 5 -167.3004662 -0.248029E-06 0.168E-03 1.28 5.4 T 6 -167.3004662 -0.649345E-07 0.575E-04 1.28 15.7 T 7 -167.3004662 -0.238848E-08 0.224E-04 1.28 40.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.069 sec * total energy : -164.5799378 Eh change -0.2173848E-04 Eh gradient norm : 0.0008513 Eh/α predicted -0.9461841E-05 ( -56.47%) displ. norm : 0.2344904 α lambda -0.2265643E-04 maximum displ.: 0.1054315 α in ANC's #11, #17, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.3003573 -0.167300E+03 0.247E-02 1.28 0.0 T 2 -167.3003556 0.163082E-05 0.213E-02 1.28 1.0 T 3 -167.3003567 -0.112070E-05 0.152E-02 1.28 1.0 T 4 -167.3003564 0.371235E-06 0.124E-02 1.28 1.0 T 5 -167.3003585 -0.210480E-05 0.166E-03 1.28 5.4 T 6 -167.3003586 -0.806938E-07 0.792E-04 1.28 11.4 T 7 -167.3003586 -0.646801E-08 0.282E-04 1.28 32.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.068 sec * total energy : -164.5799642 Eh change -0.2636633E-04 Eh gradient norm : 0.0012788 Eh/α predicted -0.1160584E-04 ( -55.98%) displ. norm : 0.3196457 α lambda -0.2817179E-04 maximum displ.: 0.1394969 α in ANC's #11, #3, #17, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.3004430 -0.167300E+03 0.324E-02 1.28 0.0 T 2 -167.3004417 0.130857E-05 0.271E-02 1.28 1.0 T 3 -167.3004429 -0.122174E-05 0.203E-02 1.28 1.0 T 4 -167.3004437 -0.803891E-06 0.674E-03 1.28 1.3 T 5 -167.3004445 -0.773315E-06 0.155E-03 1.28 5.8 T 6 -167.3004445 -0.521216E-07 0.951E-04 1.28 9.5 T 7 -167.3004445 -0.815825E-08 0.326E-04 1.28 27.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -164.5799966 Eh change -0.3237942E-04 Eh gradient norm : 0.0013025 Eh/α predicted -0.1472634E-04 ( -54.52%) displ. norm : 0.3820370 α lambda -0.3206162E-04 maximum displ.: 0.1587081 α in ANC's #11, #3, #17, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.3005716 -0.167301E+03 0.383E-02 1.28 0.0 T 2 -167.3005676 0.403035E-05 0.310E-02 1.28 1.0 T 3 -167.3005667 0.891214E-06 0.262E-02 1.28 1.0 T 4 -167.3005689 -0.218000E-05 0.199E-02 1.28 1.0 T 5 -167.3005742 -0.535288E-05 0.213E-03 1.28 4.2 T 6 -167.3005744 -0.142172E-06 0.131E-03 1.28 6.9 T 7 -167.3005744 -0.223595E-07 0.386E-04 1.28 23.4 T 8 -167.3005744 -0.580144E-09 0.227E-04 1.28 39.7 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.099 sec * total energy : -164.5800339 Eh change -0.3734434E-04 Eh gradient norm : 0.0011079 Eh/α predicted -0.1707386E-04 ( -54.28%) displ. norm : 0.4085410 α lambda -0.3455147E-04 maximum displ.: 0.1670724 α in ANC's #3, #17, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.3011961 -0.167301E+03 0.407E-02 1.28 0.0 T 2 -167.3011953 0.730704E-06 0.296E-02 1.28 1.0 T 3 -167.3011933 0.204010E-05 0.299E-02 1.28 1.0 T 4 -167.3011972 -0.393335E-05 0.538E-03 1.28 1.7 T 5 -167.3011977 -0.509632E-06 0.242E-03 1.28 3.7 T 6 -167.3011979 -0.119460E-06 0.992E-04 1.28 9.1 T 7 -167.3011979 -0.960537E-08 0.403E-04 1.28 22.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -164.5800733 Eh change -0.3944371E-04 Eh gradient norm : 0.0008070 Eh/α predicted -0.1855708E-04 ( -52.95%) displ. norm : 0.3756153 α lambda -0.3249737E-04 maximum displ.: 0.1562618 α in ANC's #3, #17, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.3018298 -0.167302E+03 0.384E-02 1.28 0.0 T 2 -167.3018282 0.160408E-05 0.265E-02 1.27 1.0 T 3 -167.3018162 0.119530E-04 0.327E-02 1.28 1.0 T 4 -167.3018290 -0.127428E-04 0.138E-02 1.28 1.0 T 5 -167.3018312 -0.223917E-05 0.213E-03 1.28 4.2 T 6 -167.3018314 -0.143068E-06 0.819E-04 1.28 11.0 T 7 -167.3018314 -0.756376E-08 0.355E-04 1.28 25.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.078 sec * total energy : -164.5801122 Eh change -0.3883332E-04 Eh gradient norm : 0.0009410 Eh/α predicted -0.1728144E-04 ( -55.50%) displ. norm : 0.4370260 α lambda -0.3897329E-04 maximum displ.: 0.1828208 α in ANC's #3, #17, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.3018099 -0.167302E+03 0.460E-02 1.28 0.0 T 2 -167.3018087 0.116171E-05 0.304E-02 1.28 1.0 T 3 -167.3017931 0.156629E-04 0.390E-02 1.27 1.0 T 4 -167.3018091 -0.160160E-04 0.121E-02 1.28 1.0 T 5 -167.3018112 -0.213693E-05 0.214E-03 1.28 4.2 T 6 -167.3018114 -0.124387E-06 0.796E-04 1.28 11.3 T 7 -167.3018114 -0.202553E-08 0.407E-04 1.28 22.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.101 sec * total energy : -164.5801594 Eh change -0.4725990E-04 Eh gradient norm : 0.0012603 Eh/α predicted -0.2114157E-04 ( -55.27%) displ. norm : 0.4979377 α lambda -0.4589886E-04 maximum displ.: 0.2086602 α in ANC's #3, #17, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.3013271 -0.167301E+03 0.535E-02 1.28 0.0 T 2 -167.3013267 0.424762E-06 0.349E-02 1.28 1.0 T 3 -167.3013164 0.103397E-04 0.443E-02 1.28 1.0 T 4 -167.3013283 -0.119530E-04 0.592E-03 1.28 1.5 T 5 -167.3013287 -0.371930E-06 0.177E-03 1.28 5.1 T 6 -167.3013288 -0.563741E-07 0.870E-04 1.28 10.4 T 7 -167.3013288 -0.826537E-08 0.534E-04 1.28 16.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -164.5802142 Eh change -0.5476489E-04 Eh gradient norm : 0.0013231 Eh/α predicted -0.2548174E-04 ( -53.47%) displ. norm : 0.5259183 α lambda -0.4596473E-04 maximum displ.: 0.2222220 α in ANC's #3, #17, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.3003921 -0.167300E+03 0.574E-02 1.28 0.0 T 2 -167.3003876 0.451874E-05 0.375E-02 1.28 1.0 T 3 -167.3003305 0.570200E-04 0.518E-02 1.27 1.0 T 4 -167.3003896 -0.590550E-04 0.215E-02 1.28 1.0 T 5 -167.3003946 -0.498849E-05 0.275E-03 1.28 3.3 T 6 -167.3003948 -0.177041E-06 0.110E-03 1.28 8.2 T 7 -167.3003948 -0.172787E-08 0.630E-04 1.28 14.3 T 8 -167.3003948 -0.539202E-08 0.263E-04 1.28 34.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.101 sec * total energy : -164.5802633 Eh change -0.4907002E-04 Eh gradient norm : 0.0013668 Eh/α predicted -0.2581030E-04 ( -47.40%) displ. norm : 0.3470930 α lambda -0.2831116E-04 maximum displ.: 0.1498646 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.3010924 -0.167301E+03 0.376E-02 1.28 0.0 T 2 -167.3010922 0.180720E-06 0.242E-02 1.28 1.0 T 3 -167.3010867 0.543515E-05 0.288E-02 1.28 1.0 T 4 -167.3010927 -0.595092E-05 0.505E-03 1.28 1.8 T 5 -167.3010932 -0.487532E-06 0.150E-03 1.28 6.0 T 6 -167.3010932 -0.472872E-07 0.628E-04 1.28 14.4 T 7 -167.3010932 -0.161862E-08 0.328E-04 1.28 27.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.107 sec * total energy : -164.5802921 Eh change -0.2882197E-04 Eh gradient norm : 0.0009400 Eh/α predicted -0.1491860E-04 ( -48.24%) displ. norm : 0.3288283 α lambda -0.2091464E-04 maximum displ.: 0.1457046 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.2999761 -0.167300E+03 0.348E-02 1.28 0.0 T 2 -167.2999761 -0.109046E-07 0.219E-02 1.28 1.0 T 3 -167.2999727 0.339382E-05 0.261E-02 1.28 1.0 T 4 -167.2999766 -0.386842E-05 0.236E-03 1.28 3.8 T 5 -167.2999766 -0.628966E-07 0.841E-04 1.28 10.7 T 6 -167.2999766 -0.597771E-08 0.414E-04 1.28 21.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.084 sec * total energy : -164.5803130 Eh change -0.2089697E-04 Eh gradient norm : 0.0013067 Eh/α predicted -0.1096154E-04 ( -47.54%) displ. norm : 0.2396304 α lambda -0.2226006E-04 maximum displ.: 0.1073290 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.3018460 -0.167302E+03 0.238E-02 1.28 0.0 T 2 -167.3018461 -0.188421E-06 0.148E-02 1.28 1.0 T 3 -167.3018444 0.178550E-05 0.191E-02 1.28 1.0 T 4 -167.3018463 -0.192833E-05 0.324E-03 1.28 2.8 T 5 -167.3018464 -0.833007E-07 0.161E-03 1.28 5.6 T 6 -167.3018464 -0.469416E-07 0.432E-04 1.28 20.9 T 7 -167.3018464 -0.120042E-08 0.307E-04 1.28 29.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.068 sec * total energy : -164.5803357 Eh change -0.2274384E-04 Eh gradient norm : 0.0009461 Eh/α predicted -0.1141429E-04 ( -49.81%) displ. norm : 0.3452134 α lambda -0.2333726E-04 maximum displ.: 0.1539266 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.3002168 -0.167300E+03 0.342E-02 1.28 0.0 T 2 -167.3002142 0.264075E-05 0.226E-02 1.27 1.0 T 3 -167.3001791 0.351315E-04 0.368E-02 1.28 1.0 T 4 -167.3002173 -0.382832E-04 0.118E-02 1.28 1.0 T 5 -167.3002180 -0.641352E-06 0.118E-03 1.28 7.6 T 6 -167.3002180 -0.316639E-07 0.728E-04 1.28 12.4 T 7 -167.3002180 -0.817337E-08 0.400E-04 1.28 22.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.069 sec * total energy : -164.5803596 Eh change -0.2389811E-04 Eh gradient norm : 0.0011985 Eh/α predicted -0.1229080E-04 ( -48.57%) displ. norm : 0.2691053 α lambda -0.2338062E-04 maximum displ.: 0.1200107 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.3022739 -0.167302E+03 0.247E-02 1.28 0.0 T 2 -167.3022666 0.720936E-05 0.200E-02 1.27 1.0 T 3 -167.3022555 0.111896E-04 0.260E-02 1.28 1.0 T 4 -167.3022733 -0.178104E-04 0.112E-02 1.27 1.0 T 5 -167.3022758 -0.256366E-05 0.137E-03 1.27 6.6 T 6 -167.3022759 -0.448604E-07 0.679E-04 1.27 13.3 T 7 -167.3022759 -0.121108E-07 0.457E-04 1.27 19.7 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.070 sec * total energy : -164.5803812 Eh change -0.2158999E-04 Eh gradient norm : 0.0013423 Eh/α predicted -0.1206747E-04 ( -44.11%) displ. norm : 0.3165700 α lambda -0.1998281E-04 maximum displ.: 0.1432463 α in ANC's #6, #3, #17, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.3010917 -0.167301E+03 0.306E-02 1.27 0.0 T 2 -167.3010903 0.137617E-05 0.194E-02 1.27 1.0 T 3 -167.3010558 0.345788E-04 0.336E-02 1.28 1.0 T 4 -167.3010922 -0.364597E-04 0.696E-03 1.27 1.3 T 5 -167.3010925 -0.276911E-06 0.909E-04 1.27 9.9 T 6 -167.3010925 -0.289898E-07 0.388E-04 1.27 23.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.070 sec * total energy : -164.5803977 Eh change -0.1649434E-04 Eh gradient norm : 0.0012223 Eh/α predicted -0.1044216E-04 ( -36.69%) displ. norm : 0.1315227 α lambda -0.1231178E-04 maximum displ.: 0.0607851 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.3020642 -0.167302E+03 0.124E-02 1.27 0.0 T 2 -167.3020641 0.113633E-06 0.877E-03 1.27 1.0 T 3 -167.3020633 0.800029E-06 0.100E-02 1.27 1.0 T 4 -167.3020640 -0.749810E-06 0.445E-03 1.27 2.0 T 5 -167.3020644 -0.343325E-06 0.415E-04 1.27 21.7 T 6 -167.3020644 -0.525608E-08 0.362E-04 1.27 24.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.071 sec * total energy : -164.5804116 Eh change -0.1388877E-04 Eh gradient norm : 0.0008417 Eh/α predicted -0.6205381E-05 ( -55.32%) displ. norm : 0.2477499 α lambda -0.1730502E-04 maximum displ.: 0.1157769 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.3025205 -0.167303E+03 0.231E-02 1.27 0.0 T 2 -167.3025197 0.742422E-06 0.173E-02 1.27 1.0 T 3 -167.3025180 0.170476E-05 0.171E-02 1.27 1.0 T 4 -167.3025194 -0.134338E-05 0.105E-02 1.27 1.0 T 5 -167.3025211 -0.173988E-05 0.637E-04 1.27 14.2 T 6 -167.3025211 -0.100211E-07 0.716E-04 1.27 12.6 T 7 -167.3025211 -0.268992E-08 0.231E-04 1.27 39.1 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.074 sec * total energy : -164.5804295 Eh change -0.1786291E-04 Eh gradient norm : 0.0009593 Eh/α predicted -0.8892536E-05 ( -50.22%) displ. norm : 0.2771616 α lambda -0.1398288E-04 maximum displ.: 0.1313349 α in ANC's #6, #3, #1, ... * RMSD in coord.: 0.5180770 α energy gain -0.6761949E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0017285916747195E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010040 0.010052 0.010137 0.010181 0.010247 0.010284 0.010410 0.010443 0.010516 0.010567 0.010647 Highest eigenvalues 2.019530 2.020356 2.021969 2.029540 2.032162 2.032571 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.3022917 -0.167302E+03 0.256E-02 1.27 0.0 T 2 -167.3022916 0.746170E-07 0.182E-02 1.27 1.0 T 3 -167.3022910 0.591974E-06 0.178E-02 1.27 1.0 T 4 -167.3022922 -0.115530E-05 0.374E-03 1.27 2.4 T 5 -167.3022924 -0.182939E-06 0.194E-03 1.27 4.7 T 6 -167.3022924 -0.764105E-07 0.456E-04 1.27 19.8 T 7 -167.3022924 -0.207021E-08 0.346E-04 1.27 26.1 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.083 sec * total energy : -164.5804446 Eh change -0.1509429E-04 Eh gradient norm : 0.0010644 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0252441 α lambda -0.6038659E-05 maximum displ.: 0.0073587 α in ANC's #30, #12, #16, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.3019942 -0.167302E+03 0.420E-03 1.27 0.0 T 2 -167.3019941 0.760200E-07 0.349E-03 1.27 2.6 T 3 -167.3019940 0.997317E-07 0.384E-03 1.27 2.3 T 4 -167.3019943 -0.219400E-06 0.108E-03 1.27 8.3 T 5 -167.3019943 -0.712649E-08 0.477E-04 1.27 18.9 T 6 -167.3019943 -0.415329E-08 0.115E-04 1.27 78.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -164.5804509 Eh change -0.6334015E-05 Eh gradient norm : 0.0004282 Eh/α predicted -0.3034278E-05 ( -52.10%) displ. norm : 0.0489092 α lambda -0.6016382E-05 maximum displ.: 0.0165615 α in ANC's #12, #9, #16, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.3017617 -0.167302E+03 0.662E-03 1.27 0.0 T 2 -167.3017616 0.987639E-07 0.575E-03 1.27 1.6 T 3 -167.3017616 0.344380E-08 0.480E-03 1.27 1.9 T 4 -167.3017616 -0.824382E-07 0.221E-03 1.27 4.1 T 5 -167.3017617 -0.102692E-06 0.619E-04 1.27 14.6 T 6 -167.3017618 -0.993245E-08 0.225E-04 1.27 40.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.070 sec * total energy : -164.5804564 Eh change -0.5547311E-05 Eh gradient norm : 0.0006367 Eh/α predicted -0.3011701E-05 ( -45.71%) displ. norm : 0.0507664 α lambda 0.1950471E-05 maximum displ.: 0.0173206 α in ANC's #12, #9, #16, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.3014953 -0.167301E+03 0.684E-03 1.27 0.0 T 2 -167.3014952 0.995871E-07 0.588E-03 1.27 1.5 T 3 -167.3014951 0.167878E-07 0.501E-03 1.27 1.8 T 4 -167.3014952 -0.950605E-07 0.223E-03 1.27 4.1 T 5 -167.3014953 -0.106507E-06 0.631E-04 1.27 14.3 T 6 -167.3014954 -0.105560E-07 0.228E-04 1.27 39.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.072 sec * total energy : -164.5804550 Eh change 0.1423686E-05 Eh gradient norm : 0.0013312 Eh/α predicted 0.9738326E-06 ( -31.60%) displ. norm : 0.0189721 α lambda -0.4584364E-05 maximum displ.: 0.0070564 α in ANC's #30, #37, #29, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.3017928 -0.167302E+03 0.379E-03 1.27 0.0 T 2 -167.3017927 0.474953E-07 0.372E-03 1.27 2.4 T 3 -167.3017928 -0.405016E-07 0.253E-03 1.27 3.6 T 4 -167.3017928 -0.104438E-07 0.116E-03 1.27 7.8 T 5 -167.3017928 -0.310479E-07 0.386E-04 1.27 23.4 T 6 -167.3017928 -0.328799E-08 0.138E-04 1.27 65.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.073 sec * total energy : -164.5804595 Eh change -0.4442748E-05 Eh gradient norm : 0.0004229 Eh/α predicted -0.2294287E-05 ( -48.36%) displ. norm : 0.0275639 α lambda -0.2612113E-05 maximum displ.: 0.0110577 α in ANC's #9, #12, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 47 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0205963 Eh -12.9244 kcal/mol total RMSD : 0.9187437 a0 0.4862 Å total power (kW/mol): -1.1505468 (step) -4.5953 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.768 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.273 sec ( 2.322%) ANC generation ... 0 min, 0.065 sec ( 0.555%) coordinate transformation ... 0 min, 0.005 sec ( 0.041%) single point calculation ... 0 min, 11.367 sec ( 96.593%) optimization log ... 0 min, 0.033 sec ( 0.284%) hessian update ... 0 min, 0.006 sec ( 0.051%) rational function ... 0 min, 0.012 sec ( 0.100%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.47786346173055 -3.46308442772853 2.13350121006001 C -3.01050821043305 -4.39384524303341 1.12414213954070 C -2.60343235153401 -5.72159763559859 1.77153293657254 N -3.51474129759618 -6.05802529604224 2.85091294892939 C -4.80208581347674 -6.53190230925119 2.37047662828629 C -5.88028715637317 -6.24235966831506 3.41699885541441 N -5.68598495083405 -4.91229028852568 3.95949050546868 Mo -3.94101205932476 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2.24260993297220 -5.36943547008053 0.31989052843819 H 3.77137036936327 -2.70138883313168 2.46667267266998 H 5.21325149745002 -3.19053969562517 4.40227161466903 H 5.72868310126413 -5.53289943823284 4.99963636582942 H 4.80788875729589 -7.36946012216238 3.64593082137574 H 3.35992036046168 -6.88182829762909 1.71633060589765 H 1.52602573562676 -2.25207233210810 -0.46347127399776 H -0.45309372498648 -0.95552422379391 0.17666758386940 H -7.16810958242424 -5.52379098596697 6.14436238377070 H -8.56859185439212 -4.52283157450540 5.74696820468294 H -8.22600830150862 -5.96455547693847 4.79219043081479 H -6.55811079452364 -3.39673284134558 4.97669448248208 H -7.00324058619785 -3.25377036552336 2.52967040774236 H -8.20679823544982 -4.56213070089726 2.67931060848570 H -10.44072662122011 -4.00727399350485 3.26718698771746 H -12.09942054548348 -2.36939553229803 4.02839637279764 H -11.19417055039439 1.05552439703947 5.26464572072109 H -12.39976029545852 0.32925205281153 4.19140135978191 H -14.35619342602821 -0.37576209587101 5.27135530366860 H -15.52742049062916 -1.29278326274088 7.22695853511138 H -14.26472072646399 -1.87494480527529 9.26716160500193 H -11.82037847068718 -1.52849943201636 9.33398237591290 H -10.65044365870512 -0.61304895565641 7.37255960899092 H -8.97016517937917 0.40388037302574 4.87696065435754 H -7.30886337589228 -1.23959464516119 4.11444560294899 H -4.19982747602678 -5.64523749269323 7.24471210355080 H -2.65436320827571 -6.46481570200619 7.53893768262044 H -3.13454979419833 -5.09336510963575 8.54355520275103 H -3.07518646358253 -3.57041722871255 6.63430652799191 H -0.71556965806842 -3.38868990321930 6.22603560786143 H -1.10359352276532 -3.67512569519781 7.92475640669992 H -0.70865467440504 -6.06463710504863 8.86039225429085 H 0.94780235558158 -7.86043274397588 8.92144842295626 H 2.82937212190209 -9.02137082374659 6.23765118674869 H 2.77205087064207 -9.01345742860761 8.00239890924253 H 5.14308578308250 -9.29102870526579 5.82295640808165 H 7.43716543027440 -8.41763844508476 5.93549497379632 H 7.94972423173320 -6.46142435926798 7.35231665958494 H 6.14562448079355 -5.38634404300409 8.65204179907389 H 3.85020773191191 -6.26055574667334 8.53443044953354 H 2.63306615727624 -6.43818790834881 5.26973009316929 H 0.96045024696982 -4.64627911144451 5.20446767828521 N -4.28951131151309 -2.58884859074307 4.73558908941826 Bond Distances (Angstroems) --------------------------- N1-C2=1.4504 N1-Mo8=1.9475 N1-C25=1.4561 C2-N1=1.4504 C2-C3=1.5322 C2-H20=1.0993 C2-H21=1.1069 C3-C2=1.5322 C3-N4=1.4521 C3-H22=1.0934 C3-H23=1.1038 N4-C3=1.4521 N4-C5=1.4535 N4-Mo8=2.3071 N4-C11=1.4543 C5-N4=1.4535 C5-C6=1.5302 C5-H18=1.0943 C5-H19=1.1032 C6-C5=1.5302 C6-N7=1.4495 C6-H16=1.0987 C6-H17=1.1062 N7-C6=1.4495 N7-Mo8=1.9411 N7-C41=1.4488 Mo8-N1=1.9475 Mo8-N4=2.3071 Mo8-N7=1.9411 Mo8-N9=1.9471 Mo8-N123=1.7165 N9-Mo8=1.9471 N9-C10=1.4513 N9-C57=1.4515 C10-N9=1.4513 C10-C11=1.5323 C10-H12=1.0970 C10-H13=1.1040 C11-N4=1.4543 C11-C10=1.5323 C11-H14=1.0942 C11-H15=1.1029 H12-C10=1.0970 H13-C10=1.1040 H14-C11=1.0942 H15-C11=1.1029 H16-C6=1.0987 H17-C6=1.1062 H18-C5=1.0943 H19-C5=1.1032 H20-C2=1.0993 H21-C2=1.1069 H22-C3=1.0934 H23-C3=1.1038 C24-C25=1.5334 C24-H72=1.0885 C24-H73=1.0872 C24-H74=1.0873 C25-N1=1.4561 C25-C24=1.5334 C25-C26=1.5595 C25-H75=1.0977 C26-C25=1.5595 C26-C27=1.4940 C26-H76=1.0911 C26-H77=1.0947 C27-C26=1.4940 C27-C28=1.3930 C27-C39=1.3906 C28-C27=1.3930 C28-C29=1.3827 C28-H78=1.0900 C29-C28=1.3827 C29-C30=1.3909 C29-H79=1.0819 C30-C29=1.3909 C30-C31=1.5077 C30-C38=1.3883 C31-C30=1.5077 C31-C32=1.5058 C31-H80=1.0935 C31-H81=1.0946 C32-C31=1.5058 C32-C33=1.3908 C32-C37=1.3885 C33-C32=1.3908 C33-C34=1.3830 C33-H82=1.0811 C34-C33=1.3830 C34-C35=1.3855 C34-H83=1.0806 C35-C34=1.3855 C35-C36=1.3840 C35-H84=1.0798 C36-C35=1.3840 C36-C37=1.3851 C36-H85=1.0806 C37-C32=1.3885 C37-C36=1.3851 C37-H86=1.0818 C38-C30=1.3883 C38-C39=1.3842 C38-H87=1.0814 C39-C27=1.3906 C39-C38=1.3842 C39-H88=1.0808 C40-C41=1.5332 C40-H89=1.0888 C40-H90=1.0870 C40-H91=1.0884 C41-N7=1.4488 C41-C40=1.5332 C41-C42=1.5515 C41-H92=1.0949 C42-C41=1.5515 C42-C43=1.4987 C42-H93=1.0974 C42-H94=1.0928 C43-C42=1.4987 C43-C44=1.3894 C43-C55=1.3903 C44-C43=1.3894 C44-C45=1.3828 C44-H95=1.0814 C45-C44=1.3828 C45-C46=1.3891 C45-H96=1.0811 C46-C45=1.3891 C46-C47=1.5071 C46-C54=1.3891 C47-C46=1.5071 C47-C48=1.5072 C47-H97=1.0928 C47-H98=1.0929 C48-C47=1.5072 C48-C49=1.3881 C48-C53=1.3906 C49-C48=1.3881 C49-C50=1.3849 C49-H99=1.0815 C50-C49=1.3849 C50-C51=1.3839 C50-H100=1.0809 C51-C50=1.3839 C51-C52=1.3856 C51-H101=1.0805 C52-C51=1.3856 C52-C53=1.3828 C52-H102=1.0809 C53-C48=1.3906 C53-C52=1.3828 C53-H103=1.0808 C54-C46=1.3891 C54-C55=1.3826 C54-H104=1.0814 C55-C43=1.3903 C55-C54=1.3826 C55-H105=1.0812 C56-C57=1.5366 C56-H106=1.0911 C56-H107=1.0878 C56-H108=1.0870 C57-N9=1.4515 C57-C56=1.5366 C57-C58=1.5573 C57-H109=1.0971 C58-C57=1.5573 C58-C59=1.5010 C58-H110=1.0941 C58-H111=1.0931 C59-C58=1.5010 C59-C60=1.3908 C59-C71=1.3918 C60-C59=1.3908 C60-C61=1.3843 C60-H112=1.0798 C61-C60=1.3843 C61-C62=1.3880 C61-H113=1.0817 C62-C61=1.3880 C62-C63=1.5045 C62-C70=1.3903 C63-C62=1.5045 C63-C64=1.5081 C63-H114=1.0937 C63-H115=1.0946 C64-C63=1.5081 C64-C65=1.3888 C64-C69=1.3899 C65-C64=1.3888 C65-C66=1.3844 C65-H116=1.0817 C66-C65=1.3844 C66-C67=1.3845 C66-H117=1.0809 C67-C66=1.3845 C67-C68=1.3854 C67-H118=1.0806 C68-C67=1.3854 C68-C69=1.3833 C68-H119=1.0808 C69-C64=1.3899 C69-C68=1.3833 C69-H120=1.0809 C70-C62=1.3903 C70-C71=1.3812 C70-H121=1.0811 C71-C59=1.3918 C71-C70=1.3812 C71-H122=1.0809 H72-C24=1.0885 H73-C24=1.0872 H74-C24=1.0873 H75-C25=1.0977 H76-C26=1.0911 H77-C26=1.0947 H78-C28=1.0900 H79-C29=1.0819 H80-C31=1.0935 H81-C31=1.0946 H82-C33=1.0811 H83-C34=1.0806 H84-C35=1.0798 H85-C36=1.0806 H86-C37=1.0818 H87-C38=1.0814 H88-C39=1.0808 H89-C40=1.0888 H90-C40=1.0870 H91-C40=1.0884 H92-C41=1.0949 H93-C42=1.0974 H94-C42=1.0928 H95-C44=1.0814 H96-C45=1.0811 H97-C47=1.0928 H98-C47=1.0929 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0809 H103-C53=1.0808 H104-C54=1.0814 H105-C55=1.0812 H106-C56=1.0911 H107-C56=1.0878 H108-C56=1.0870 H109-C57=1.0971 H110-C58=1.0941 H111-C58=1.0931 H112-C60=1.0798 H113-C61=1.0817 H114-C63=1.0937 H115-C63=1.0946 H116-C65=1.0817 H117-C66=1.0809 H118-C67=1.0806 H119-C68=1.0808 H120-C69=1.0809 H121-C70=1.0811 H122-C71=1.0809 N123-Mo8=1.7165 C H Rav=1.0890 sigma=0.0079 Rmin=1.0798 Rmax=1.1069 63 C C Rav=1.4320 sigma=0.0649 Rmin=1.3812 Rmax=1.5595 54 N C Rav=1.4519 sigma=0.0022 Rmin=1.4488 Rmax=1.4561 9 Mo N Rav=1.9718 sigma=0.1896 Rmin=1.7165 Rmax=2.3071 5 selected bond angles (degree) -------------------- Mo8-N1-C2=121.35 C25-N1-C2=115.14 C25-N1-Mo8=123.12 C3-C2-N1=110.34 H20-C2-N1=111.63 H20-C2-C3=107.59 H21-C2-N1=110.61 H21-C2-C3=109.79 H21-C2-H20=106.76 N4-C3-C2=110.37 H22-C3-C2=108.16 H22-C3-N4=108.23 H23-C3-C2=110.27 H23-C3-N4=111.64 H23-C3-H22=108.07 C5-N4-C3=112.69 Mo8-N4-C3=105.22 Mo8-N4-C5=105.82 C11-N4-C3=112.85 C11-N4-C5=113.03 C11-N4-Mo8=106.45 C6-C5-N4=109.65 H18-C5-N4=108.15 H18-C5-C6=108.01 H19-C5-N4=111.74 H19-C5-C6=110.85 H19-C5-H18=108.32 N7-C6-C5=109.58 H16-C6-C5=108.07 H16-C6-N7=111.44 H17-C6-C5=110.06 H17-C6-N7=110.87 H17-C6-H16=106.76 Mo8-N7-C6=121.07 C41-N7-C6=114.34 C41-N7-Mo8=124.41 N4-Mo8-N1= 78.02 N7-Mo8-N1=111.33 N7-Mo8-N4= 78.18 N9-Mo8-N1=125.03 N9-Mo8-N4= 78.70 N9-Mo8-N7=111.48 N123-Mo8-N1=102.57 N123-Mo8-N4=178.87 N123-Mo8-N7=100.70 N123-Mo8-N9=101.66 C10-N9-Mo8=119.38 C57-N9-Mo8=124.95 C57-N9-C10=115.37 C11-C10-N9=109.37 H12-C10-N9=111.82 H12-C10-C11=108.58 H13-C10-N9=111.12 H13-C10-C11=109.64 H13-C10-H12=106.23 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=345.05 C3-C2-N1-C25=158.05 H20-C2-N1-Mo8=225.46 H20-C2-N1-C25= 38.46 H21-C2-N1-Mo8=106.74 H21-C2-N1-C25=279.74 N4-C3-C2-N1= 38.08 N4-C3-C2-H20=160.09 N4-C3-C2-H21=275.91 H22-C3-C2-N1=279.86 H22-C3-C2-H20= 41.87 H22-C3-C2-H21=157.69 H23-C3-C2-N1=161.89 H23-C3-C2-H20=283.90 H23-C3-C2-H21= 39.72 C5-N4-C3-C2= 74.81 C5-N4-C3-H22=192.98 C5-N4-C3-H23=311.80 Mo8-N4-C3-C2=319.98 Mo8-N4-C3-H22= 78.16 Mo8-N4-C3-H23=196.97 C11-N4-C3-C2=204.32 C11-N4-C3-H22=322.50 C11-N4-C3-H23= 81.31 C6-C5-N4-C3=206.59 C6-C5-N4-Mo8=321.05 C6-C5-N4-C11= 77.17 H18-C5-N4-C3=324.14 H18-C5-N4-Mo8= 78.60 H18-C5-N4-C11=194.72 H19-C5-N4-C3= 83.28 H19-C5-N4-Mo8=197.74 H19-C5-N4-C11=313.86 N7-C6-C5-N4= 42.49 N7-C6-C5-H18=284.85 N7-C6-C5-H19=166.33 H16-C6-C5-N4=164.10 H16-C6-C5-H18= 46.46 H16-C6-C5-H19=287.94 H17-C6-C5-N4=280.33 H17-C6-C5-H18=162.69 H17-C6-C5-H19= 44.17 Mo8-N7-C6-C5=335.56 Mo8-N7-C6-H16=216.00 Mo8-N7-C6-H17= 97.24 C41-N7-C6-C5=150.88 C41-N7-C6-H16= 31.32 C41-N7-C6-H17=272.55 N4-Mo8-N1-C2=354.35 N4-Mo8-N1-C25=181.92 N7-Mo8-N1-C2=282.26 N7-Mo8-N1-C25=109.84 N9-Mo8-N1-C2= 61.18 N9-Mo8-N1-C25=248.75 N123-Mo8-N1-C2=175.34 N123-Mo8-N1-C25= 2.91 N1-Mo8-N4-C3= 25.66 N1-Mo8-N4-C5=266.16 N1-Mo8-N4-C11=145.65 N7-Mo8-N4-C3=140.76 N7-Mo8-N4-C5= 21.26 N7-Mo8-N4-C11=260.75 N9-Mo8-N4-C3=255.80 N9-Mo8-N4-C5=136.30 N9-Mo8-N4-C11= 15.79 N123-Mo8-N4-C3=147.14 N123-Mo8-N4-C5= 27.63 N123-Mo8-N4-C11=267.13 N1-Mo8-N7-C6= 74.14 N1-Mo8-N7-C41=259.31 N4-Mo8-N7-C6= 2.16 N4-Mo8-N7-C41=187.34 N9-Mo8-N7-C6=289.47 N9-Mo8-N7-C41=114.64 N123-Mo8-N7-C6=182.29 N123-Mo8-N7-C41= 7.47 C10-N9-Mo8-N1=303.26 C10-N9-Mo8-N4= 9.76 C10-N9-Mo8-N7= 82.12 C10-N9-Mo8-N123=188.67 C57-N9-Mo8-N1=129.77 C57-N9-Mo8-N4=196.27 C57-N9-Mo8-N7=268.63 C57-N9-Mo8-N123= 15.18 C11-C10-N9-Mo8=327.27 C11-C10-N9-C57=141.37 H12-C10-N9-Mo8=206.97 H12-C10-N9-C57= 21.06 H13-C10-N9-Mo8= 88.45 H13-C10-N9-C57=262.55 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 309 : : # atomic orbitals 308 : : # shells 184 : : # electrons 310 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.3017928 -0.167302E+03 0.572E-05 1.27 0.0 T 2 -167.3017928 0.852083E-10 0.828E-05 1.27 108.9 T 3 -167.3017928 -0.126789E-09 0.285E-05 1.27 316.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6783374 -18.4585 ... ... ... ... 149 2.0000 -0.3791170 -10.3163 150 2.0000 -0.3539506 -9.6315 151 2.0000 -0.3453554 -9.3976 152 2.0000 -0.3300804 -8.9819 153 2.0000 -0.3204720 -8.7205 154 2.0000 -0.3161424 -8.6027 155 2.0000 -0.2706896 -7.3658 (HOMO) 156 -0.2239123 -6.0930 (LUMO) 157 -0.2230388 -6.0692 158 -0.2223498 -6.0504 159 -0.2217780 -6.0349 160 -0.2209546 -6.0125 ... ... ... 308 1.4612399 39.7624 ------------------------------------------------------------- HL-Gap 0.0467773 Eh 1.2729 eV Fermi-level -0.2475612 Eh -6.7365 eV SCC (total) 0 d, 0 h, 0 min, 0.153 sec SCC setup ... 0 min, 0.003 sec ( 1.823%) Dispersion ... 0 min, 0.003 sec ( 1.649%) classical contributions ... 0 min, 0.000 sec ( 0.211%) integral evaluation ... 0 min, 0.018 sec ( 11.961%) iterations ... 0 min, 0.058 sec ( 37.579%) molecular gradient ... 0 min, 0.070 sec ( 45.847%) printout ... 0 min, 0.001 sec ( 0.891%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -164.580459463335 Eh :: :: total w/o Gsasa/hb -164.524761239374 Eh :: :: gradient norm 0.000422980688 Eh/a0 :: :: HOMO-LUMO gap 1.272875328361 eV :: ::.................................................:: :: SCC energy -167.301792801127 Eh :: :: -> isotropic ES 0.109713326371 Eh :: :: -> anisotropic ES 0.028791090591 Eh :: :: -> anisotropic XC 0.115831718029 Eh :: :: -> dispersion -0.171143951181 Eh :: :: -> Gsolv -0.064290266854 Eh :: :: -> Gelec -0.008592042894 Eh :: :: -> Gsasa -0.060222103832 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.715187518084 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000031 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00042 estimated CPU time 28.78 min estimated wall time 4.11 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -10.59 6.99 9.34 12.17 16.13 19.93 eigval : 21.28 21.88 23.94 27.27 28.11 35.78 eigval : 36.34 41.29 43.81 45.62 53.04 53.82 eigval : 55.41 63.78 65.47 78.32 92.77 101.44 eigval : 104.82 116.18 125.67 136.05 145.14 152.60 eigval : 156.41 158.92 170.52 175.91 180.17 196.09 eigval : 197.87 204.19 210.16 229.33 230.43 238.47 eigval : 244.42 247.68 251.48 256.37 261.22 272.01 eigval : 274.32 280.22 294.06 296.63 301.90 314.28 eigval : 318.06 319.91 330.89 336.68 345.66 358.54 eigval : 363.47 368.30 370.40 371.35 371.54 372.40 eigval : 373.45 376.22 379.75 384.60 389.85 404.55 eigval : 416.60 423.09 426.11 429.64 439.64 447.97 eigval : 450.53 451.60 491.82 492.35 496.32 516.79 eigval : 522.87 530.03 541.52 570.49 571.82 573.24 eigval : 577.35 582.88 590.39 590.64 591.33 611.30 eigval : 611.39 611.84 641.13 643.52 648.22 658.01 eigval : 662.88 666.14 680.74 700.85 702.41 736.56 eigval : 739.12 742.67 755.56 763.77 788.69 794.79 eigval : 803.03 815.54 819.18 830.14 831.26 836.31 eigval : 839.88 844.56 858.48 862.81 874.21 875.11 eigval : 875.90 876.80 877.45 877.99 881.15 881.91 eigval : 887.30 890.48 897.88 899.63 900.47 905.30 eigval : 908.44 912.82 916.38 917.63 922.58 925.68 eigval : 927.91 928.79 929.25 929.87 930.41 931.38 eigval : 931.94 933.09 934.13 935.09 936.20 937.55 eigval : 963.63 969.72 983.74 986.90 986.97 987.67 eigval : 989.25 992.72 1018.48 1021.64 1022.54 1035.81 eigval : 1041.22 1045.23 1050.46 1058.84 1063.64 1069.92 eigval : 1075.90 1081.07 1084.78 1085.16 1085.40 1085.51 eigval : 1090.94 1094.10 1096.31 1101.21 1116.67 1119.30 eigval : 1121.43 1130.00 1136.86 1137.93 1139.38 1140.35 eigval : 1147.37 1150.72 1150.79 1154.39 1163.03 1171.19 eigval : 1180.36 1180.61 1181.21 1186.67 1196.56 1197.42 eigval : 1199.41 1200.03 1200.66 1202.87 1203.29 1206.00 eigval : 1210.07 1211.24 1211.83 1216.66 1222.22 1223.07 eigval : 1223.46 1225.98 1226.38 1244.58 1248.50 1251.85 eigval : 1252.74 1256.40 1258.14 1265.06 1271.92 1272.21 eigval : 1274.18 1275.81 1277.95 1287.87 1291.33 1293.53 eigval : 1295.90 1299.64 1299.75 1303.29 1304.24 1305.92 eigval : 1314.15 1323.94 1324.03 1325.48 1325.86 1326.74 eigval : 1327.45 1328.11 1328.86 1332.14 1335.20 1337.03 eigval : 1340.60 1352.53 1354.07 1383.63 1393.74 1398.48 eigval : 1416.56 1417.50 1419.25 1438.74 1439.29 1439.53 eigval : 1456.77 1457.93 1459.12 1459.98 1461.08 1463.03 eigval : 1467.19 1468.64 1471.04 1479.44 1479.77 1480.19 eigval : 1488.43 1489.31 1490.85 1492.76 1494.56 1495.90 eigval : 1499.06 1500.37 1500.67 1507.89 1510.96 1512.22 eigval : 1575.84 1579.37 1582.74 1589.84 1590.65 1591.09 eigval : 1602.56 1602.79 1603.12 1605.80 1609.15 1609.59 eigval : 2765.82 2774.16 2806.65 2829.65 2835.78 2842.70 eigval : 2883.37 2888.74 2890.73 2904.96 2908.97 2916.52 eigval : 2932.51 2940.70 2941.09 2943.74 2952.73 2952.93 eigval : 2954.60 2957.44 2959.37 2959.80 2960.36 2961.05 eigval : 2963.52 2966.87 2969.47 2979.23 2989.91 3017.40 eigval : 3019.60 3020.28 3023.59 3032.34 3035.03 3039.14 eigval : 3040.36 3057.32 3057.72 3058.49 3059.13 3059.18 eigval : 3060.81 3061.83 3063.13 3063.97 3064.48 3066.84 eigval : 3068.17 3069.39 3069.46 3072.51 3074.48 3075.79 eigval : 3076.09 3076.68 3076.94 3077.53 3079.93 3085.31 eigval : 3085.56 3087.51 3094.29 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6783372 -18.4585 ... ... ... ... 143 2.0000 -0.3940410 -10.7224 144 2.0000 -0.3933405 -10.7033 145 2.0000 -0.3922027 -10.6724 146 2.0000 -0.3903053 -10.6207 147 2.0000 -0.3868803 -10.5275 148 2.0000 -0.3824512 -10.4070 149 2.0000 -0.3791170 -10.3163 150 2.0000 -0.3539505 -9.6315 151 2.0000 -0.3453553 -9.3976 152 2.0000 -0.3300803 -8.9819 153 2.0000 -0.3204720 -8.7205 154 2.0000 -0.3161424 -8.6027 155 2.0000 -0.2706898 -7.3658 (HOMO) 156 -0.2239123 -6.0930 (LUMO) 157 -0.2230388 -6.0692 158 -0.2223498 -6.0504 159 -0.2217780 -6.0349 160 -0.2209546 -6.0125 161 -0.2193077 -5.9677 162 -0.2185144 -5.9461 163 -0.2175800 -5.9207 164 -0.2164615 -5.8902 165 -0.2160825 -5.8799 166 -0.2127244 -5.7885 ... ... ... 308 1.4612402 39.7624 ------------------------------------------------------------- HL-Gap 0.0467775 Eh 1.2729 eV Fermi-level -0.2475613 Eh -6.7365 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.286 27.364 7.769 2 6 C 3.831 0.034 19.975 6.359 3 6 C 3.817 0.009 20.413 6.430 4 7 N 3.489 -0.123 23.658 7.224 5 6 C 3.812 0.009 20.415 6.431 6 6 C 3.842 0.031 20.027 6.366 7 7 N 2.675 -0.273 27.068 7.727 8 42 Mo 4.860 0.571 359.586 39.002 9 7 N 2.674 -0.287 27.413 7.776 10 6 C 3.852 0.035 19.948 6.352 11 6 C 3.806 0.009 20.423 6.433 12 1 H 0.924 0.031 2.574 2.509 13 1 H 0.923 0.021 2.722 2.580 14 1 H 0.924 0.053 2.289 2.366 15 1 H 0.923 0.024 2.678 2.559 16 1 H 0.923 0.033 2.547 2.496 17 1 H 0.922 0.022 2.710 2.575 18 1 H 0.924 0.054 2.270 2.356 19 1 H 0.923 0.026 2.651 2.546 20 1 H 0.923 0.031 2.577 2.511 21 1 H 0.922 0.018 2.770 2.603 22 1 H 0.924 0.053 2.279 2.361 23 1 H 0.923 0.023 2.683 2.562 24 6 C 3.751 -0.111 22.677 6.791 25 6 C 3.862 0.058 19.571 6.291 26 6 C 3.807 -0.078 21.990 6.676 27 6 C 2.968 0.017 27.637 8.623 28 6 C 2.922 -0.036 28.907 8.817 29 6 C 2.923 -0.040 28.995 8.830 30 6 C 2.969 0.009 27.804 8.649 31 6 C 3.813 -0.067 21.767 6.641 32 6 C 2.970 0.016 27.661 8.627 33 6 C 2.925 -0.036 28.905 8.817 34 6 C 2.919 -0.030 28.756 8.794 35 6 C 2.920 -0.033 28.817 8.803 36 6 C 2.919 -0.031 28.771 8.796 37 6 C 2.924 -0.040 28.996 8.831 38 6 C 2.922 -0.043 29.070 8.842 39 6 C 2.922 -0.042 29.045 8.838 40 6 C 3.752 -0.109 22.646 6.786 41 6 C 3.864 0.049 19.715 6.314 42 6 C 3.808 -0.068 21.803 6.647 43 6 C 2.969 0.007 27.853 8.657 44 6 C 2.923 -0.042 29.034 8.836 45 6 C 2.924 -0.041 29.029 8.836 46 6 C 2.972 0.012 27.750 8.641 47 6 C 3.813 -0.068 21.799 6.646 48 6 C 2.972 0.017 27.619 8.620 49 6 C 2.924 -0.040 28.987 8.829 50 6 C 2.919 -0.033 28.817 8.803 51 6 C 2.920 -0.036 28.886 8.814 52 6 C 2.919 -0.032 28.801 8.801 53 6 C 2.925 -0.038 28.940 8.822 54 6 C 2.923 -0.040 28.987 8.829 55 6 C 2.924 -0.041 29.024 8.835 56 6 C 3.751 -0.107 22.609 6.781 57 6 C 3.850 0.052 19.673 6.309 58 6 C 3.804 -0.071 21.855 6.655 59 6 C 2.965 0.011 27.773 8.644 60 6 C 2.924 -0.044 29.101 8.847 61 6 C 2.923 -0.043 29.073 8.842 62 6 C 2.970 0.010 27.789 8.647 63 6 C 3.813 -0.067 21.764 6.640 64 6 C 2.970 0.017 27.622 8.621 65 6 C 2.925 -0.039 28.961 8.825 66 6 C 2.919 -0.031 28.782 8.798 67 6 C 2.920 -0.035 28.866 8.811 68 6 C 2.919 -0.031 28.776 8.797 69 6 C 2.924 -0.036 28.894 8.815 70 6 C 2.923 -0.040 29.002 8.831 71 6 C 2.925 -0.041 29.017 8.834 72 1 H 0.925 0.039 2.466 2.456 73 1 H 0.925 0.043 2.407 2.426 74 1 H 0.925 0.046 2.376 2.410 75 1 H 0.924 0.062 2.181 2.310 76 1 H 0.924 0.049 2.335 2.389 77 1 H 0.924 0.064 2.156 2.296 78 1 H 0.925 0.050 2.324 2.384 79 1 H 0.925 0.023 2.692 2.566 80 1 H 0.924 0.050 2.325 2.385 81 1 H 0.924 0.047 2.359 2.402 82 1 H 0.926 0.030 2.592 2.518 83 1 H 0.926 0.028 2.612 2.527 84 1 H 0.926 0.027 2.630 2.536 85 1 H 0.926 0.028 2.613 2.528 86 1 H 0.925 0.028 2.619 2.531 87 1 H 0.925 0.032 2.556 2.500 88 1 H 0.926 0.036 2.501 2.473 89 1 H 0.925 0.039 2.465 2.455 90 1 H 0.925 0.043 2.406 2.426 91 1 H 0.925 0.039 2.458 2.452 92 1 H 0.924 0.081 1.965 2.192 93 1 H 0.924 0.049 2.327 2.386 94 1 H 0.924 0.036 2.506 2.476 95 1 H 0.925 0.029 2.606 2.524 96 1 H 0.926 0.030 2.585 2.514 97 1 H 0.924 0.048 2.345 2.395 98 1 H 0.924 0.047 2.356 2.400 99 1 H 0.925 0.030 2.593 2.518 100 1 H 0.926 0.029 2.606 2.524 101 1 H 0.926 0.028 2.621 2.532 102 1 H 0.926 0.028 2.610 2.526 103 1 H 0.926 0.031 2.578 2.511 104 1 H 0.925 0.031 2.576 2.510 105 1 H 0.926 0.036 2.498 2.472 106 1 H 0.924 0.042 2.418 2.432 107 1 H 0.925 0.041 2.431 2.438 108 1 H 0.925 0.044 2.399 2.422 109 1 H 0.924 0.076 2.020 2.223 110 1 H 0.924 0.040 2.454 2.450 111 1 H 0.924 0.045 2.384 2.415 112 1 H 0.926 0.035 2.515 2.480 113 1 H 0.925 0.029 2.603 2.523 114 1 H 0.924 0.047 2.362 2.403 115 1 H 0.924 0.049 2.338 2.391 116 1 H 0.925 0.028 2.620 2.531 117 1 H 0.926 0.029 2.605 2.524 118 1 H 0.926 0.027 2.627 2.534 119 1 H 0.926 0.028 2.618 2.530 120 1 H 0.926 0.028 2.611 2.527 121 1 H 0.926 0.027 2.633 2.538 122 1 H 0.926 0.024 2.670 2.555 123 7 N 0.857 -0.601 37.024 8.836 Mol. C6AA /au·bohr⁶ : 175825.191628 Mol. C8AA /au·bohr⁸ : 4614922.556162 Mol. α(0) /au : 667.171714 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 3.293 -- 8 Mo 1.042 2 C 1.006 25 C 0.995 2 6 C 3.994 -- 1 N 1.006 3 C 0.986 20 H 0.956 21 H 0.950 3 6 C 3.981 -- 4 N 0.989 2 C 0.986 23 H 0.966 22 H 0.953 4 7 N 3.368 -- 3 C 0.989 5 C 0.987 11 C 0.987 8 Mo 0.249 5 6 C 3.981 -- 4 N 0.987 6 C 0.987 19 H 0.967 18 H 0.956 6 6 C 3.993 -- 7 N 1.004 5 C 0.987 16 H 0.959 17 H 0.948 7 7 N 3.314 -- 8 Mo 1.072 6 C 1.004 41 C 0.998 8 42 Mo 7.129 -- 123 N 2.758 7 N 1.072 9 N 1.043 1 N 1.042 4 N 0.249 9 7 N 3.295 -- 8 Mo 1.043 10 C 1.004 57 C 0.999 10 6 C 3.994 -- 9 N 1.004 11 C 0.984 12 H 0.957 13 H 0.943 11 6 C 3.981 -- 4 N 0.987 10 C 0.984 15 H 0.967 14 H 0.957 12 1 H 0.998 -- 10 C 0.957 13 1 H 0.999 -- 10 C 0.943 14 1 H 0.997 -- 11 C 0.957 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.997 -- 5 C 0.956 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.999 -- 2 C 0.950 22 1 H 0.997 -- 3 C 0.953 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.995 -- 25 C 0.999 74 H 0.985 72 H 0.982 73 H 0.981 25 6 C 3.983 -- 24 C 0.999 1 N 0.995 26 C 0.939 75 H 0.932 26 6 C 3.994 -- 27 C 1.024 76 H 0.971 77 H 0.944 25 C 0.939 27 6 C 3.988 -- 39 C 1.405 28 C 1.386 26 C 1.024 30 C 0.104 28 6 C 3.989 -- 29 C 1.457 27 C 1.386 78 H 0.917 38 C 0.106 29 6 C 3.991 -- 28 C 1.457 30 C 1.400 79 H 0.964 39 C 0.107 30 6 C 3.984 -- 38 C 1.413 29 C 1.400 31 C 1.000 27 C 0.104 31 6 C 3.996 -- 32 C 1.004 30 C 1.000 80 H 0.960 81 H 0.959 32 6 C 3.988 -- 37 C 1.417 33 C 1.406 31 C 1.004 35 C 0.110 33 6 C 3.992 -- 34 C 1.452 32 C 1.406 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.452 35 C 1.433 83 H 0.971 37 C 0.109 35 6 C 3.992 -- 36 C 1.441 34 C 1.433 84 H 0.970 32 C 0.110 36 6 C 3.992 -- 35 C 1.441 37 C 1.439 85 H 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.439 32 C 1.417 86 H 0.969 34 C 0.109 38 6 C 3.990 -- 39 C 1.446 30 C 1.413 87 H 0.969 28 C 0.106 39 6 C 3.986 -- 38 C 1.446 27 C 1.405 88 H 0.968 29 C 0.107 40 6 C 3.995 -- 41 C 0.995 90 H 0.984 91 H 0.983 89 H 0.981 41 6 C 3.980 -- 7 N 0.998 40 C 0.995 42 C 0.951 92 H 0.921 42 6 C 3.993 -- 43 C 1.016 94 H 0.971 41 C 0.951 93 H 0.946 43 6 C 3.987 -- 44 C 1.409 55 C 1.403 42 C 1.016 46 C 0.105 44 6 C 3.989 -- 45 C 1.449 43 C 1.409 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.449 46 C 1.409 96 H 0.970 55 C 0.111 46 6 C 3.986 -- 45 C 1.409 54 C 1.408 47 C 0.998 43 C 0.105 47 6 C 3.996 -- 48 C 0.999 46 C 0.998 98 H 0.964 97 H 0.963 48 6 C 3.988 -- 49 C 1.418 53 C 1.406 47 C 0.999 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.109 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.109 53 6 C 3.992 -- 52 C 1.452 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.452 46 C 1.408 104 H 0.968 44 C 0.105 55 6 C 3.990 -- 54 C 1.452 43 C 1.403 105 H 0.966 45 C 0.111 56 6 C 3.994 -- 57 C 0.988 108 H 0.985 107 H 0.978 106 H 0.971 57 6 C 3.981 -- 9 N 0.999 56 C 0.988 58 C 0.952 109 H 0.922 58 6 C 3.992 -- 59 C 1.019 110 H 0.966 111 H 0.965 57 C 0.952 59 6 C 3.987 -- 60 C 1.407 71 C 1.398 58 C 1.019 62 C 0.105 60 6 C 3.989 -- 61 C 1.445 59 C 1.407 112 H 0.968 70 C 0.108 61 6 C 3.990 -- 60 C 1.445 62 C 1.414 113 H 0.969 71 C 0.106 62 6 C 3.986 -- 61 C 1.414 70 C 1.401 63 C 1.005 59 C 0.105 63 6 C 3.997 -- 62 C 1.005 64 C 0.999 114 H 0.961 115 H 0.958 64 6 C 3.988 -- 65 C 1.415 69 C 1.409 63 C 0.999 67 C 0.110 65 6 C 3.991 -- 66 C 1.442 64 C 1.415 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 65 C 1.442 67 C 1.439 117 H 0.971 69 C 0.112 67 6 C 3.992 -- 66 C 1.439 68 C 1.435 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.449 67 C 1.435 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.449 64 C 1.409 120 H 0.969 66 C 0.112 70 6 C 3.991 -- 71 C 1.458 62 C 1.401 121 H 0.966 60 C 0.108 71 6 C 3.990 -- 70 C 1.458 59 C 1.398 122 H 0.963 61 C 0.106 72 1 H 0.998 -- 24 C 0.982 73 1 H 0.998 -- 24 C 0.981 74 1 H 0.998 -- 24 C 0.985 75 1 H 0.994 -- 25 C 0.932 76 1 H 0.997 -- 26 C 0.971 77 1 H 0.995 -- 26 C 0.944 78 1 H 0.996 -- 28 C 0.917 79 1 H 0.999 -- 29 C 0.964 80 1 H 0.997 -- 31 C 0.960 81 1 H 0.997 -- 31 C 0.959 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.970 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.998 -- 40 C 0.981 90 1 H 0.998 -- 40 C 0.984 91 1 H 0.998 -- 40 C 0.983 92 1 H 0.992 -- 41 C 0.921 93 1 H 0.996 -- 42 C 0.946 94 1 H 0.998 -- 42 C 0.971 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.963 98 1 H 0.997 -- 47 C 0.964 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.968 105 1 H 0.998 -- 55 C 0.966 106 1 H 0.997 -- 56 C 0.971 107 1 H 0.998 -- 56 C 0.978 108 1 H 0.998 -- 56 C 0.985 109 1 H 0.993 -- 57 C 0.922 110 1 H 0.998 -- 58 C 0.966 111 1 H 0.997 -- 58 C 0.965 112 1 H 0.998 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.961 115 1 H 0.997 -- 63 C 0.958 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.969 121 1 H 0.999 -- 70 C 0.966 122 1 H 0.999 -- 71 C 0.963 123 7 N 2.974 -- 8 Mo 2.758 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.294 -1.673 -1.369 full: 0.731 -3.184 -2.093 9.863 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -15.796 13.080 43.349 15.921 -8.147 -27.553 q+dip: -28.009 25.523 76.034 28.669 -15.617 -48.025 full: -29.631 26.629 75.946 29.778 -15.508 -46.315 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 878.0733104 center of mass at/Å : -2.8087979 -4.2120145 4.4691566 moments of inertia/u·Å² : 0.6363071E+04 0.3058503E+05 0.3394204E+05 rotational constants/cm⁻¹ : 0.2649292E-02 0.5511727E-03 0.4966594E-03 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4503595 2 6 C 3 6 C 1.5322377 3 6 C 4 7 N 1.4521464 4 7 N 5 6 C 1.4534905 5 6 C 6 6 C 1.5302164 6 6 C 7 7 N 1.4495294 1 7 N 8 42 Mo 1.9474522 (max) 7 7 N 8 42 Mo 1.9411248 8 42 Mo 9 7 N 1.9471029 9 7 N 10 6 C 1.4512692 4 7 N 11 6 C 1.4543410 10 6 C 11 6 C 1.5322680 10 6 C 12 1 H 1.0970378 10 6 C 13 1 H 1.1040462 11 6 C 14 1 H 1.0942414 11 6 C 15 1 H 1.1029204 6 6 C 16 1 H 1.0987374 6 6 C 17 1 H 1.1062340 5 6 C 18 1 H 1.0942809 5 6 C 19 1 H 1.1032053 2 6 C 20 1 H 1.0992814 2 6 C 21 1 H 1.1069298 3 6 C 22 1 H 1.0933739 3 6 C 23 1 H 1.1038476 1 7 N 25 6 C 1.4561360 24 6 C 25 6 C 1.5334412 27 6 C 28 6 C 1.3930453 28 6 C 29 6 C 1.3826664 29 6 C 30 6 C 1.3908866 32 6 C 33 6 C 1.3907914 33 6 C 34 6 C 1.3829871 34 6 C 35 6 C 1.3854999 35 6 C 36 6 C 1.3840166 32 6 C 37 6 C 1.3884717 36 6 C 37 6 C 1.3851230 30 6 C 38 6 C 1.3883216 27 6 C 39 6 C 1.3905890 38 6 C 39 6 C 1.3841809 7 7 N 41 6 C 1.4487537 40 6 C 41 6 C 1.5331799 43 6 C 44 6 C 1.3893833 44 6 C 45 6 C 1.3828207 45 6 C 46 6 C 1.3891317 48 6 C 49 6 C 1.3881243 49 6 C 50 6 C 1.3849307 50 6 C 51 6 C 1.3838987 51 6 C 52 6 C 1.3856316 48 6 C 53 6 C 1.3906102 52 6 C 53 6 C 1.3828098 46 6 C 54 6 C 1.3891411 43 6 C 55 6 C 1.3903056 54 6 C 55 6 C 1.3826419 9 7 N 57 6 C 1.4514653 56 6 C 57 6 C 1.5366345 59 6 C 60 6 C 1.3907766 60 6 C 61 6 C 1.3842698 61 6 C 62 6 C 1.3879554 64 6 C 65 6 C 1.3888369 65 6 C 66 6 C 1.3844466 66 6 C 67 6 C 1.3845259 67 6 C 68 6 C 1.3854138 64 6 C 69 6 C 1.3899465 68 6 C 69 6 C 1.3832807 62 6 C 70 6 C 1.3903413 59 6 C 71 6 C 1.3917533 70 6 C 71 6 C 1.3811663 24 6 C 72 1 H 1.0884960 24 6 C 73 1 H 1.0871685 24 6 C 74 1 H 1.0872889 25 6 C 75 1 H 1.0977000 26 6 C 76 1 H 1.0910967 26 6 C 77 1 H 1.0947227 28 6 C 78 1 H 1.0899527 29 6 C 79 1 H 1.0818656 31 6 C 80 1 H 1.0934649 31 6 C 81 1 H 1.0945944 33 6 C 82 1 H 1.0810855 34 6 C 83 1 H 1.0805520 35 6 C 84 1 H 1.0797764 (min) 36 6 C 85 1 H 1.0805538 37 6 C 86 1 H 1.0818136 38 6 C 87 1 H 1.0813845 39 6 C 88 1 H 1.0807922 40 6 C 89 1 H 1.0887827 40 6 C 90 1 H 1.0870303 40 6 C 91 1 H 1.0883562 41 6 C 92 1 H 1.0948945 42 6 C 93 1 H 1.0974400 42 6 C 94 1 H 1.0927728 44 6 C 95 1 H 1.0813947 45 6 C 96 1 H 1.0810911 47 6 C 97 1 H 1.0928118 47 6 C 98 1 H 1.0929064 49 6 C 99 1 H 1.0815196 50 6 C 100 1 H 1.0809292 51 6 C 101 1 H 1.0805221 52 6 C 102 1 H 1.0808742 53 6 C 103 1 H 1.0808439 54 6 C 104 1 H 1.0813650 55 6 C 105 1 H 1.0811948 56 6 C 106 1 H 1.0910552 56 6 C 107 1 H 1.0878016 56 6 C 108 1 H 1.0869508 57 6 C 109 1 H 1.0971325 58 6 C 110 1 H 1.0940684 58 6 C 111 1 H 1.0931179 60 6 C 112 1 H 1.0798289 61 6 C 113 1 H 1.0817327 63 6 C 114 1 H 1.0937372 63 6 C 115 1 H 1.0945744 65 6 C 116 1 H 1.0816919 66 6 C 117 1 H 1.0809354 67 6 C 118 1 H 1.0806247 68 6 C 119 1 H 1.0808432 69 6 C 120 1 H 1.0808762 70 6 C 121 1 H 1.0811337 71 6 C 122 1 H 1.0808842 8 42 Mo 123 7 N 1.7164564 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0890185 1.1069298 1.0797764 6 C 6 C 42 1.4077786 1.5366345 1.3811663 6 C 7 N 9 1.4519435 1.4561360 1.4487537 7 N 42 Mo 4 1.8880341 1.9474522 1.7164564 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -10.59 6.99 9.34 12.17 16.13 19.93 eigval : 21.28 21.88 23.94 27.27 28.11 35.78 eigval : 36.34 41.29 43.81 45.62 53.04 53.82 eigval : 55.41 63.78 65.47 78.32 92.77 101.44 eigval : 104.82 116.18 125.67 136.05 145.14 152.60 eigval : 156.41 158.92 170.52 175.91 180.17 196.09 eigval : 197.87 204.19 210.16 229.33 230.43 238.47 eigval : 244.42 247.68 251.48 256.37 261.22 272.01 eigval : 274.32 280.22 294.06 296.63 301.90 314.28 eigval : 318.06 319.91 330.89 336.68 345.66 358.54 eigval : 363.47 368.30 370.40 371.35 371.54 372.40 eigval : 373.45 376.22 379.75 384.60 389.85 404.55 eigval : 416.60 423.09 426.11 429.64 439.64 447.97 eigval : 450.53 451.60 491.82 492.35 496.32 516.79 eigval : 522.87 530.03 541.52 570.49 571.82 573.24 eigval : 577.35 582.88 590.39 590.64 591.33 611.30 eigval : 611.39 611.84 641.13 643.52 648.22 658.01 eigval : 662.88 666.14 680.74 700.85 702.41 736.56 eigval : 739.12 742.67 755.56 763.77 788.69 794.79 eigval : 803.03 815.54 819.18 830.14 831.26 836.31 eigval : 839.88 844.56 858.48 862.81 874.21 875.11 eigval : 875.90 876.80 877.45 877.99 881.15 881.91 eigval : 887.30 890.48 897.88 899.63 900.47 905.30 eigval : 908.44 912.82 916.38 917.63 922.58 925.68 eigval : 927.91 928.79 929.25 929.87 930.41 931.38 eigval : 931.94 933.09 934.13 935.09 936.20 937.55 eigval : 963.63 969.72 983.74 986.90 986.97 987.67 eigval : 989.25 992.72 1018.48 1021.64 1022.54 1035.81 eigval : 1041.22 1045.23 1050.46 1058.84 1063.64 1069.92 eigval : 1075.90 1081.07 1084.78 1085.16 1085.40 1085.51 eigval : 1090.94 1094.10 1096.31 1101.21 1116.67 1119.30 eigval : 1121.43 1130.00 1136.86 1137.93 1139.38 1140.35 eigval : 1147.37 1150.72 1150.79 1154.39 1163.03 1171.19 eigval : 1180.36 1180.61 1181.21 1186.67 1196.56 1197.42 eigval : 1199.41 1200.03 1200.66 1202.87 1203.29 1206.00 eigval : 1210.07 1211.24 1211.83 1216.66 1222.22 1223.07 eigval : 1223.46 1225.98 1226.38 1244.58 1248.50 1251.85 eigval : 1252.74 1256.40 1258.14 1265.06 1271.92 1272.21 eigval : 1274.18 1275.81 1277.95 1287.87 1291.33 1293.53 eigval : 1295.90 1299.64 1299.75 1303.29 1304.24 1305.92 eigval : 1314.15 1323.94 1324.03 1325.48 1325.86 1326.74 eigval : 1327.45 1328.11 1328.86 1332.14 1335.20 1337.03 eigval : 1340.60 1352.53 1354.07 1383.63 1393.74 1398.48 eigval : 1416.56 1417.50 1419.25 1438.74 1439.29 1439.53 eigval : 1456.77 1457.93 1459.12 1459.98 1461.08 1463.03 eigval : 1467.19 1468.64 1471.04 1479.44 1479.77 1480.19 eigval : 1488.43 1489.31 1490.85 1492.76 1494.56 1495.90 eigval : 1499.06 1500.37 1500.67 1507.89 1510.96 1512.22 eigval : 1575.84 1579.37 1582.74 1589.84 1590.65 1591.09 eigval : 1602.56 1602.79 1603.12 1605.80 1609.15 1609.59 eigval : 2765.82 2774.16 2806.65 2829.65 2835.78 2842.70 eigval : 2883.37 2888.74 2890.73 2904.96 2908.97 2916.52 eigval : 2932.51 2940.70 2941.09 2943.74 2952.73 2952.93 eigval : 2954.60 2957.44 2959.37 2959.80 2960.36 2961.05 eigval : 2963.52 2966.87 2969.47 2979.23 2989.91 3017.40 eigval : 3019.60 3020.28 3023.59 3032.34 3035.03 3039.14 eigval : 3040.36 3057.32 3057.72 3058.49 3059.13 3059.18 eigval : 3060.81 3061.83 3063.13 3063.97 3064.48 3066.84 eigval : 3068.17 3069.39 3069.46 3072.51 3074.48 3075.79 eigval : 3076.09 3076.68 3076.94 3077.53 3079.93 3085.31 eigval : 3085.56 3087.51 3094.29 reduced masses (amu) 1: 18.84 2: 15.16 3: 19.81 4: 13.79 5: 15.00 6: 13.28 7: 11.04 8: 16.89 9: 18.25 10: 10.88 11: 11.14 12: 10.73 13: 11.99 14: 10.95 15: 10.46 16: 12.52 17: 15.29 18: 13.01 19: 12.39 20: 9.94 21: 12.87 22: 10.96 23: 14.00 24: 10.75 25: 12.07 26: 10.61 27: 10.70 28: 10.86 29: 18.60 30: 11.80 31: 10.90 32: 12.63 33: 18.09 34: 10.33 35: 10.78 36: 17.25 37: 14.79 38: 11.41 39: 12.42 40: 13.98 41: 15.44 42: 14.20 43: 16.52 44: 18.04 45: 15.18 46: 13.16 47: 9.24 48: 15.63 49: 20.86 50: 12.27 51: 6.22 52: 11.40 53: 7.16 54: 16.71 55: 17.92 56: 11.73 57: 16.43 58: 11.20 59: 10.78 60: 9.68 61: 9.85 62: 8.65 63: 14.12 64: 8.94 65: 13.42 66: 13.64 67: 12.90 68: 8.26 69: 8.89 70: 11.15 71: 9.71 72: 8.99 73: 9.91 74: 10.31 75: 8.56 76: 9.10 77: 9.10 78: 11.42 79: 8.48 80: 10.41 81: 12.00 82: 11.21 83: 11.04 84: 9.96 85: 10.56 86: 10.68 87: 10.22 88: 10.03 89: 10.30 90: 10.45 91: 10.81 92: 12.29 93: 10.20 94: 10.41 95: 10.41 96: 10.14 97: 9.79 98: 10.13 99: 11.15 100: 11.12 101: 11.13 102: 11.18 103: 11.16 104: 11.15 105: 9.72 106: 10.08 107: 9.70 108: 10.28 109: 10.03 110: 9.72 111: 10.67 112: 9.90 113: 9.61 114: 5.50 115: 6.11 116: 4.60 117: 6.99 118: 6.48 119: 6.63 120: 6.66 121: 9.03 122: 8.58 123: 7.43 124: 8.71 125: 8.42 126: 9.28 127: 8.06 128: 8.54 129: 7.83 130: 8.18 131: 5.23 132: 4.95 133: 5.11 134: 3.33 135: 3.41 136: 3.36 137: 4.37 138: 8.74 139: 8.51 140: 8.39 141: 3.84 142: 3.89 143: 3.77 144: 5.43 145: 6.36 146: 4.50 147: 4.67 148: 3.14 149: 7.54 150: 3.11 151: 4.08 152: 4.05 153: 4.04 154: 3.92 155: 3.86 156: 3.48 157: 4.99 158: 3.87 159: 5.56 160: 5.61 161: 4.14 162: 3.95 163: 7.56 164: 7.66 165: 7.52 166: 10.80 167: 10.76 168: 10.57 169: 8.36 170: 7.85 171: 8.59 172: 8.72 173: 8.74 174: 7.37 175: 7.20 176: 7.16 177: 24.26 178: 6.95 179: 6.98 180: 7.86 181: 7.60 182: 7.60 183: 6.80 184: 6.78 185: 6.83 186: 7.89 187: 7.84 188: 7.86 189: 8.05 190: 7.31 191: 4.18 192: 4.26 193: 4.29 194: 7.73 195: 2.85 196: 7.22 197: 3.66 198: 3.22 199: 6.85 200: 2.30 201: 2.97 202: 2.28 203: 7.17 204: 8.83 205: 1.27 206: 1.29 207: 1.32 208: 4.74 209: 4.32 210: 2.50 211: 2.24 212: 1.92 213: 1.93 214: 2.17 215: 2.79 216: 3.27 217: 4.96 218: 5.47 219: 5.52 220: 4.93 221: 4.16 222: 7.12 223: 5.09 224: 7.62 225: 7.75 226: 3.15 227: 7.43 228: 6.12 229: 8.25 230: 6.25 231: 6.53 232: 4.14 233: 5.42 234: 4.86 235: 6.59 236: 7.18 237: 5.63 238: 3.56 239: 3.34 240: 3.36 241: 4.21 242: 4.55 243: 4.34 244: 4.74 245: 5.43 246: 5.02 247: 4.53 248: 10.82 249: 10.76 250: 9.96 251: 8.95 252: 4.15 253: 7.77 254: 6.51 255: 10.77 256: 6.89 257: 4.51 258: 4.16 259: 4.30 260: 4.22 261: 4.12 262: 3.16 263: 3.11 264: 3.13 265: 9.24 266: 9.24 267: 9.35 268: 8.62 269: 8.68 270: 8.59 271: 2.29 272: 2.27 273: 2.27 274: 1.99 275: 2.06 276: 2.23 277: 1.91 278: 1.89 279: 2.11 280: 8.94 281: 8.85 282: 9.02 283: 1.64 284: 1.96 285: 2.13 286: 1.71 287: 1.67 288: 8.73 289: 9.47 290: 9.17 291: 2.06 292: 1.72 293: 1.73 294: 1.73 295: 11.55 296: 11.52 297: 11.55 298: 11.48 299: 11.48 300: 11.47 301: 11.48 302: 11.48 303: 11.48 304: 11.49 305: 11.52 306: 11.52 307: 1.77 308: 1.77 309: 1.77 310: 1.72 311: 1.72 312: 1.71 313: 1.62 314: 1.62 315: 1.74 316: 1.76 317: 1.75 318: 1.62 319: 1.73 320: 1.91 321: 1.95 322: 1.75 323: 1.85 324: 1.81 325: 1.72 326: 1.51 327: 1.73 328: 1.98 329: 1.69 330: 1.66 331: 1.52 332: 1.71 333: 1.48 334: 1.75 335: 1.75 336: 1.94 337: 1.61 338: 1.83 339: 1.79 340: 1.95 341: 1.60 342: 1.37 343: 1.59 344: 1.79 345: 1.78 346: 1.80 347: 1.77 348: 1.78 349: 1.82 350: 1.79 351: 1.79 352: 1.76 353: 1.75 354: 1.77 355: 1.77 356: 1.83 357: 1.83 358: 1.86 359: 1.87 360: 1.86 361: 1.82 362: 1.87 363: 1.88 364: 1.86 365: 1.87 366: 1.92 367: 1.92 368: 1.85 369: 1.90 IR intensities (km·mol⁻¹) 1: 0.11 2: 0.14 3: 0.09 4: 0.31 5: 0.13 6: 0.25 7: 0.01 8: 0.34 9: 0.05 10: 0.20 11: 0.43 12: 0.09 13: 0.20 14: 0.37 15: 0.11 16: 0.36 17: 0.09 18: 0.37 19: 0.33 20: 0.06 21: 0.09 22: 0.71 23: 0.25 24: 0.13 25: 0.42 26: 0.34 27: 0.28 28: 0.35 29: 0.40 30: 0.49 31: 0.11 32: 0.65 33: 2.75 34: 1.04 35: 4.73 36: 4.28 37: 1.34 38: 3.70 39: 1.94 40: 2.10 41: 1.49 42: 1.95 43: 0.18 44: 0.03 45: 0.09 46: 5.91 47: 1.44 48: 6.09 49: 17.05 50: 3.98 51: 2.66 52: 1.08 53: 0.81 54: 12.98 55: 12.38 56: 4.62 57: 13.21 58: 15.44 59: 5.97 60: 6.20 61: 2.17 62: 0.62 63: 13.91 64: 1.93 65: 10.55 66: 33.80 67: 20.44 68: 0.42 69: 0.08 70: 8.16 71: 3.47 72: 0.40 73: 5.41 74: 2.80 75: 1.43 76: 0.63 77: 0.79 78: 12.76 79: 10.81 80: 1.39 81: 12.51 82: 13.72 83: 41.75 84: 3.87 85: 16.59 86: 10.19 87: 2.63 88: 11.26 89: 0.14 90: 12.50 91: 5.65 92: 22.60 93: 5.67 94: 4.48 95: 9.23 96: 7.03 97: 1.74 98: 7.91 99: 0.29 100: 0.06 101: 0.19 102: 0.31 103: 0.31 104: 0.06 105: 9.13 106: 7.53 107: 5.55 108: 0.91 109: 1.78 110: 3.17 111: 0.90 112: 2.98 113: 5.68 114: 12.28 115: 8.87 116: 22.45 117: 25.71 118: 19.73 119: 6.96 120: 20.95 121: 4.07 122: 2.36 123: 9.58 124: 4.51 125: 15.61 126: 3.52 127: 34.42 128: 9.89 129: 31.74 130: 9.03 131: 3.75 132: 6.27 133: 1.70 134: 0.13 135: 0.17 136: 0.25 137: 0.23 138: 2.91 139: 3.06 140: 2.69 141: 1.79 142: 2.18 143: 0.68 144: 14.60 145: 2.78 146: 4.12 147: 6.30 148: 2.28 149: 3.29 150: 2.77 151: 1.15 152: 0.87 153: 0.32 154: 0.26 155: 1.22 156: 2.76 157: 4.73 158: 0.88 159: 7.43 160: 6.28 161: 2.55 162: 0.09 163: 17.11 164: 13.32 165: 19.78 166: 2.45 167: 3.79 168: 3.43 169: 49.79 170: 61.22 171: 4.44 172: 6.56 173: 1.97 174: 4.75 175: 16.91 176: 13.88 177: 43.88 178: 8.68 179: 32.37 180: 21.59 181: 31.55 182:104.40 183: 3.57 184: 1.73 185: 1.01 186: 49.51 187: 23.57 188: 46.19 189: 41.37 190: 13.90 191: 1.17 192: 0.72 193: 1.31 194: 24.20 195: 1.08 196: 34.84 197: 9.14 198: 6.76 199: 56.03 200: 5.05 201: 23.71 202: 7.17 203: 2.58 204: 60.95 205: 0.02 206: 0.31 207: 0.72 208: 57.07 209: 31.78 210: 5.88 211: 3.39 212: 1.11 213: 1.32 214: 3.54 215: 16.65 216: 25.82 217: 23.99 218: 50.14 219: 39.21 220: 22.19 221: 3.36 222: 16.37 223: 14.90 224: 16.29 225: 17.07 226: 22.43 227: 24.72 228: 1.13 229: 17.47 230: 18.83 231: 17.19 232: 6.62 233: 18.99 234: 3.10 235: 8.95 236: 5.08 237: 14.72 238: 0.86 239: 0.78 240: 1.52 241: 25.57 242: 15.82 243: 16.36 244: 5.58 245: 11.97 246: 6.93 247: 9.16 248: 0.64 249: 1.72 250: 1.75 251: 4.39 252: 11.46 253: 9.14 254: 3.35 255: 6.03 256: 7.69 257: 1.86 258: 17.24 259: 5.57 260: 9.86 261: 7.38 262: 2.79 263: 2.69 264: 4.93 265: 1.18 266: 2.27 267: 3.53 268: 5.97 269: 1.96 270: 0.63 271: 1.93 272: 1.20 273: 1.24 274: 2.45 275: 0.36 276: 0.29 277: 0.69 278: 1.83 279: 5.43 280: 7.57 281: 5.13 282: 3.21 283: 0.94 284: 4.48 285: 0.84 286: 2.36 287: 5.81 288: 38.90 289: 41.76 290: 16.73 291: 2.58 292: 3.18 293: 0.46 294: 6.54 295: 0.44 296: 1.58 297: 0.33 298: 0.06 299: 0.27 300: 0.10 301: 9.85 302: 14.45 303: 15.06 304: 5.84 305: 4.25 306: 3.94 307:103.68 308: 91.64 309: 71.19 310: 42.02 311: 44.76 312:168.08 313: 86.39 314:108.78 315: 51.87 316: 52.10 317: 5.63 318: 89.31 319: 19.28 320: 47.19 321: 36.29 322: 18.93 323: 44.66 324: 16.05 325: 80.81 326: 84.68 327: 47.77 328: 54.78 329:106.31 330: 21.19 331: 61.79 332: 19.63 333: 54.70 334: 91.79 335: 61.83 336: 54.36 337: 29.84 338: 43.20 339: 34.21 340: 32.98 341: 63.15 342: 47.79 343: 39.68 344: 6.95 345: 68.50 346: 51.43 347: 22.49 348: 22.57 349: 60.61 350: 42.13 351: 43.90 352: 3.66 353: 1.30 354: 26.53 355: 62.51 356: 71.35 357: 82.68 358:181.50 359:116.20 360:156.62 361: 29.61 362: 82.32 363: 4.10 364: 69.45 365: 74.79 366: 52.95 367: 64.54 368: 32.41 369: 53.08 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 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361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 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 10.587161179315233 ................................................... : SETUP : :.................................................: : # frequencies 363 : : # 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 10.59 -2.35469 ( 0.20%) -1.51641 ( 99.80%) -1.51809 2 6.99 -2.60062 ( 0.04%) -1.63938 ( 99.96%) -1.63975 3 9.34 -2.42899 ( 0.12%) -1.55357 ( 99.88%) -1.55463 4 12.17 -2.27220 ( 0.35%) -1.47516 ( 99.65%) -1.47794 5 16.13 -2.10549 ( 1.07%) -1.39177 ( 98.93%) -1.39941 6 19.93 -1.98002 ( 2.46%) -1.32900 ( 97.54%) -1.34503 7 21.28 -1.94132 ( 3.18%) -1.30964 ( 96.82%) -1.32970 8 21.88 -1.92467 ( 3.54%) -1.30130 ( 96.46%) -1.32337 9 23.94 -1.87150 ( 4.99%) -1.27469 ( 95.01%) -1.30450 10 27.27 -1.79448 ( 8.13%) -1.23614 ( 91.87%) -1.28152 11 28.11 -1.77645 ( 9.09%) -1.22711 ( 90.91%) -1.27703 12 35.78 -1.63382 ( 20.78%) -1.15565 ( 79.22%) -1.25502 13 36.34 -1.62476 ( 21.81%) -1.15111 ( 78.19%) -1.25441 14 41.29 -1.54932 ( 31.73%) -1.11328 ( 68.27%) -1.25165 15 43.81 -1.51432 ( 37.08%) -1.09572 ( 62.92%) -1.25092 16 45.62 -1.49041 ( 40.93%) -1.08372 ( 59.07%) -1.25017 17 53.04 -1.40151 ( 55.87%) -1.03906 ( 44.13%) -1.24158 18 53.82 -1.39292 ( 57.31%) -1.03474 ( 42.69%) -1.24001 19 55.41 -1.37574 ( 60.13%) -1.02610 ( 39.87%) -1.23635 20 63.78 -1.29299 ( 72.58%) -0.98444 ( 27.42%) -1.20840 21 65.47 -1.27761 ( 74.62%) -0.97669 ( 25.38%) -1.20123 22 78.32 -1.17249 ( 85.76%) -0.92360 ( 14.24%) -1.13703 23 92.77 -1.07355 ( 92.22%) -0.87343 ( 7.78%) -1.05798 24 101.44 -1.02162 ( 94.43%) -0.84698 ( 5.57%) -1.01188 25 104.82 -1.00260 ( 95.08%) -0.83728 ( 4.92%) -0.99446 26 116.18 -0.94306 ( 96.68%) -0.80679 ( 3.32%) -0.93854 27 125.67 -0.89780 ( 97.56%) -0.78352 ( 2.44%) -0.89501 28 136.05 -0.85231 ( 98.21%) -0.76001 ( 1.79%) -0.85066 29 145.14 -0.81544 ( 98.61%) -0.74086 ( 1.39%) -0.81441 30 152.60 -0.78697 ( 98.86%) -0.72599 ( 1.14%) -0.78627 31 156.41 -0.77305 ( 98.97%) -0.71871 ( 1.03%) -0.77248 32 158.92 -0.76404 ( 99.03%) -0.71398 ( 0.97%) -0.76355 33 170.52 -0.72442 ( 99.27%) -0.69311 ( 0.73%) -0.72419 34 175.91 -0.70701 ( 99.35%) -0.68389 ( 0.65%) -0.70686 35 180.17 -0.69370 ( 99.41%) -0.67681 ( 0.59%) -0.69360 36 196.09 -0.64683 ( 99.58%) -0.65172 ( 0.42%) -0.64685 37 197.87 -0.64187 ( 99.59%) -0.64905 ( 0.41%) -0.64190 38 204.19 -0.62462 ( 99.64%) -0.63972 ( 0.36%) -0.62467 39 210.16 -0.60892 ( 99.68%) -0.63120 ( 0.32%) -0.60899 40 229.33 -0.56177 ( 99.77%) -0.60533 ( 0.23%) -0.56186 41 230.43 -0.55920 ( 99.78%) -0.60391 ( 0.22%) -0.55930 42 238.47 -0.54093 ( 99.81%) -0.59376 ( 0.19%) -0.54103 43 244.42 -0.52787 ( 99.83%) -0.58646 ( 0.17%) -0.52797 44 247.68 -0.52088 ( 99.83%) -0.58253 ( 0.17%) -0.52098 45 251.48 -0.51288 ( 99.84%) -0.57802 ( 0.16%) -0.51298 46 256.37 -0.50280 ( 99.86%) -0.57232 ( 0.14%) -0.50290 47 261.22 -0.49303 ( 99.87%) -0.56676 ( 0.13%) -0.49313 48 272.01 -0.47210 ( 99.89%) -0.55477 ( 0.11%) -0.47219 49 274.32 -0.46775 ( 99.89%) -0.55226 ( 0.11%) -0.46784 50 280.22 -0.45686 ( 99.90%) -0.54596 ( 0.10%) -0.45695 51 294.06 -0.43246 ( 99.92%) -0.53168 ( 0.08%) -0.43254 52 296.63 -0.42810 ( 99.92%) -0.52910 ( 0.08%) -0.42818 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.851E+30 34529.463 205.275 219.759 ROT 0.196E+09 888.752 2.981 40.928 INT 0.167E+39 35418.216 208.256 260.687 TR 0.252E+29 1481.254 4.968 46.173 TOT 36899.4696 213.2242 306.8602 1283.9032 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.588030E-01 0.108302E+01 0.145799E+00 0.937226E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -163.643233871707 Eh :: ::.................................................:: :: total energy -164.580459462892 Eh :: :: zero point energy 1.024221742213 Eh :: :: G(RRHO) w/o ZPVE -0.086996151027 Eh :: :: G(RRHO) contrib. 0.937225591186 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 -164.580459462892 Eh | | TOTAL ENTHALPY -163.497434672959 Eh | | TOTAL FREE ENERGY -163.643233871707 Eh | | GRADIENT NORM 0.000423011845 Eh/α | | HOMO-LUMO GAP 1.272880170457 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:37.410 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 8.189 sec * cpu-time: 0 d, 0 h, 7 min, 25.063 sec * ratio c/w: 6.527 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.189 sec * cpu-time: 0 d, 0 h, 0 min, 1.074 sec * ratio c/w: 5.696 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.930 sec * cpu-time: 0 d, 0 h, 1 min, 23.418 sec * ratio c/w: 6.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 55.801 sec * cpu-time: 0 d, 0 h, 5 min, 58.857 sec * ratio c/w: 6.431 speedup