----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:34:32.299 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111111111111111111122 # atoms in fragment 1/2: 98 3 fragment masses (1/2) : 816.79 29.02 CMA distance (Bohr) : 6.814 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 274 : : # shells 158 : : # electrons 293 : : 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 -161.7499539 -0.161750E+03 0.608E+00 0.26 0.0 T 2 -157.4863331 0.426362E+01 0.699E+00 0.64 1.0 T 3 -162.7406355 -0.525430E+01 0.378E+00 0.50 1.0 T 4 -163.0006186 -0.259983E+00 0.246E+00 0.43 1.0 T 5 -163.2171985 -0.216580E+00 0.165E+00 0.13 1.0 T 6 -163.2228968 -0.569834E-02 0.973E-01 0.07 1.0 T 7 -163.2127748 0.101220E-01 0.668E-01 0.19 1.0 T 8 -163.2134185 -0.643727E-03 0.530E-01 0.06 1.0 T 9 -163.2233602 -0.994170E-02 0.502E-01 0.21 1.0 T 10 -163.2393130 -0.159527E-01 0.416E-01 0.08 1.0 T 11 -163.2525048 -0.131918E-01 0.189E-01 0.11 1.0 T 12 -163.2538289 -0.132419E-02 0.117E-01 0.10 1.0 T 13 -163.2545507 -0.721780E-03 0.766E-02 0.05 1.0 T 14 -163.2552795 -0.728796E-03 0.361E-02 0.07 1.0 T 15 -163.2553374 -0.579077E-04 0.231E-02 0.06 1.0 T 16 -163.2554032 -0.657315E-04 0.120E-02 0.07 1.0 T 17 -163.2554070 -0.389189E-05 0.838E-03 0.07 1.2 T 18 -163.2554059 0.115276E-05 0.810E-03 0.07 1.2 T 19 -163.2554114 -0.547300E-05 0.411E-03 0.07 2.4 T 20 -163.2554120 -0.678586E-06 0.165E-03 0.07 6.0 T 21 -163.2554123 -0.250357E-06 0.768E-04 0.07 13.0 T 22 -163.2554123 -0.570680E-09 0.475E-04 0.07 21.0 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7645329 -20.8040 ... ... ... ... 141 2.0000 -0.3948454 -10.7443 142 2.0000 -0.3942382 -10.7278 143 2.0000 -0.3936556 -10.7119 144 2.0000 -0.3883220 -10.5668 145 2.0000 -0.3701781 -10.0731 146 2.0000 -0.3457045 -9.4071 147 0.7511 -0.3228810 -8.7860 (HOMO) 148 0.1863 -0.3204315 -8.7194 (LUMO) 149 0.0442 -0.3189105 -8.6780 150 0.0184 -0.3180544 -8.6547 151 -0.2971543 -8.0860 152 -0.2909498 -7.9171 ... ... ... 274 1.8077450 49.1912 ------------------------------------------------------------- HL-Gap 0.0024495 Eh 0.0667 eV Fermi-level -0.3280844 Eh -8.9276 eV SCC (total) 0 d, 0 h, 0 min, 0.357 sec SCC setup ... 0 min, 0.003 sec ( 0.817%) Dispersion ... 0 min, 0.003 sec ( 0.930%) classical contributions ... 0 min, 0.000 sec ( 0.074%) integral evaluation ... 0 min, 0.014 sec ( 3.799%) iterations ... 0 min, 0.284 sec ( 79.598%) molecular gradient ... 0 min, 0.051 sec ( 14.335%) printout ... 0 min, 0.002 sec ( 0.432%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.308619467553 Eh :: :: total w/o Gsasa/hb -161.263746413555 Eh :: :: gradient norm 0.104115176227 Eh/a0 :: :: HOMO-LUMO gap 0.066655235953 eV :: ::.................................................:: :: SCC energy -163.255412297513 Eh :: :: -> isotropic ES 0.270944110658 Eh :: :: -> anisotropic ES -0.004181312210 Eh :: :: -> anisotropic XC 0.123393238968 Eh :: :: -> dispersion -0.156027327765 Eh :: :: -> Gsolv -0.122301280790 Eh :: :: -> Gelec -0.077428226792 Eh :: :: -> Gsasa -0.049396933870 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.936850746256 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000420 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : 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 9.9316561346365299E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010039 0.010124 0.010252 0.010403 0.010445 0.010517 0.010558 0.010691 0.010810 0.010939 0.011102 Highest eigenvalues 2.154167 2.159194 2.191444 2.198559 2.207465 2.314563 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -163.2554123 -0.163255E+03 0.170E-04 0.07 0.0 T 2 -163.2554123 0.144998E-07 0.386E-04 0.07 25.8 T 3 -163.2554123 0.524838E-08 0.365E-04 0.07 27.3 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.051 sec * total energy : -161.3086195 Eh change -0.4547474E-12 Eh gradient norm : 0.1041172 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4557675 α lambda -0.2888263E-01 maximum displ.: 0.1391890 α in ANC's #71, #40, #23, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -163.3619296 -0.163362E+03 0.332E-01 0.08 0.0 T 2 -163.3456405 0.162891E-01 0.675E-01 0.05 1.0 T 3 -163.3611773 -0.155368E-01 0.253E-01 0.08 1.0 T 4 -163.3562647 0.491257E-02 0.261E-01 0.06 1.0 T 5 -163.3647661 -0.850143E-02 0.126E-01 0.08 1.0 T 6 -163.3659529 -0.118680E-02 0.644E-02 0.07 1.0 T 7 -163.3660693 -0.116366E-03 0.632E-02 0.07 1.0 T 8 -163.3661291 -0.598361E-04 0.782E-03 0.07 1.3 T 9 -163.3661273 0.188210E-05 0.712E-03 0.07 1.4 T 10 -163.3661023 0.250005E-04 0.131E-02 0.08 1.0 T 11 -163.3661314 -0.290910E-04 0.355E-03 0.07 2.8 T 12 -163.3661318 -0.442917E-06 0.237E-03 0.07 4.2 T 13 -163.3661321 -0.264827E-06 0.417E-04 0.07 23.9 T 14 -163.3661321 -0.225592E-08 0.281E-04 0.07 35.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.051 sec * total energy : -161.3305330 Eh change -0.2191355E-01 Eh gradient norm : 0.0517273 Eh/α predicted -0.1744506E-01 ( -20.39%) displ. norm : 0.5885117 α lambda -0.1756819E-01 maximum displ.: 0.2023390 α in ANC's #71, #20, #23, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -163.4354605 -0.163435E+03 0.487E-01 0.09 0.0 T 2 -163.4211266 0.143340E-01 0.984E-01 0.05 1.0 T 3 -163.4399729 -0.188463E-01 0.250E-01 0.11 1.0 T 4 -163.4304710 0.950191E-02 0.289E-01 0.03 1.0 T 5 -163.4421610 -0.116901E-01 0.135E-01 0.11 1.0 T 6 -163.4434551 -0.129407E-02 0.771E-02 0.06 1.0 T 7 -163.4415834 0.187166E-02 0.134E-01 0.12 1.0 T 8 -163.4440064 -0.242299E-02 0.362E-02 0.08 1.0 T 9 -163.4440799 -0.735035E-04 0.156E-02 0.08 1.0 T 10 -163.4441057 -0.257756E-04 0.546E-03 0.08 1.8 T 11 -163.4441055 0.212419E-06 0.517E-03 0.08 1.9 T 12 -163.4441070 -0.146707E-05 0.218E-03 0.08 4.6 T 13 -163.4441071 -0.120861E-06 0.148E-03 0.08 6.7 T 14 -163.4441073 -0.234547E-06 0.712E-04 0.08 14.0 T 15 -163.4441073 -0.323365E-07 0.242E-04 0.08 41.1 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.051 sec * total energy : -161.3395969 Eh change -0.9063885E-02 Eh gradient norm : 0.0326845 Eh/α predicted -0.1182643E-01 ( 30.48%) displ. norm : 0.4652771 α lambda -0.6217699E-02 maximum displ.: 0.1882604 α in ANC's #23, #40, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -163.4422648 -0.163442E+03 0.200E-01 0.10 0.0 T 2 -163.4367083 0.555651E-02 0.308E-01 0.03 1.0 T 3 -163.4396000 -0.289172E-02 0.155E-01 0.14 1.0 T 4 -163.4404020 -0.802054E-03 0.147E-01 0.04 1.0 T 5 -163.4420760 -0.167400E-02 0.874E-02 0.12 1.0 T 6 -163.4426909 -0.614833E-03 0.340E-02 0.10 1.0 T 7 -163.4428057 -0.114820E-03 0.171E-02 0.09 1.0 T 8 -163.4427569 0.487546E-04 0.229E-02 0.09 1.0 T 9 -163.4428337 -0.768031E-04 0.750E-03 0.08 1.3 T 10 -163.4428405 -0.676273E-05 0.276E-03 0.08 3.6 T 11 -163.4428408 -0.255208E-06 0.129E-03 0.08 7.7 T 12 -163.4428406 0.193212E-06 0.123E-03 0.08 8.1 T 13 -163.4428408 -0.234468E-06 0.318E-04 0.08 31.3 T 14 -163.4428408 0.549281E-08 0.263E-04 0.08 37.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.051 sec * total energy : -161.3432746 Eh change -0.3677676E-02 Eh gradient norm : 0.0255881 Eh/α predicted -0.3781865E-02 ( 2.83%) displ. norm : 0.6485755 α lambda -0.6802281E-02 maximum displ.: 0.2292726 α in ANC's #23, #20, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -163.4314253 -0.163431E+03 0.287E-01 0.11 0.0 T 2 -163.4259257 0.549965E-02 0.538E-01 0.04 1.0 T 3 -163.4305520 -0.462636E-02 0.142E-01 0.16 1.0 T 4 -163.4126136 0.179384E-01 0.342E-01 0.02 1.0 T 5 -163.4266906 -0.140770E-01 0.196E-01 0.16 1.0 T 6 -163.4317366 -0.504595E-02 0.867E-02 0.11 1.0 T 7 -163.4323315 -0.594904E-03 0.526E-02 0.11 1.0 T 8 -163.4325252 -0.193741E-03 0.288E-02 0.10 1.0 T 9 -163.4326553 -0.130083E-03 0.866E-03 0.09 1.1 T 10 -163.4326630 -0.769396E-05 0.407E-03 0.09 2.4 T 11 -163.4326625 0.472657E-06 0.235E-03 0.09 4.2 T 12 -163.4326633 -0.796265E-06 0.115E-03 0.09 8.6 T 13 -163.4326634 -0.632517E-07 0.429E-04 0.09 23.2 T 14 -163.4326634 -0.618800E-08 0.227E-04 0.09 43.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.051 sec * total energy : -161.3469423 Eh change -0.3667700E-02 Eh gradient norm : 0.0282310 Eh/α predicted -0.4831834E-02 ( 31.74%) displ. norm : 0.6084705 α lambda -0.5197057E-02 maximum displ.: 0.2337697 α in ANC's #14, #20, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -163.4389386 -0.163439E+03 0.240E-01 0.12 0.0 T 2 -163.4355248 0.341376E-02 0.486E-01 0.07 1.0 T 3 -163.4394839 -0.395904E-02 0.104E-01 0.11 1.0 T 4 -163.4357506 0.373324E-02 0.186E-01 0.10 1.0 T 5 -163.4393549 -0.360429E-02 0.845E-02 0.08 1.0 T 6 -163.4394789 -0.123984E-03 0.705E-02 0.15 1.0 T 7 -163.4402742 -0.795280E-03 0.186E-02 0.09 1.0 T 8 -163.4403089 -0.347005E-04 0.848E-03 0.10 1.2 T 9 -163.4403161 -0.722572E-05 0.364E-03 0.10 2.7 T 10 -163.4403167 -0.613476E-06 0.248E-03 0.10 4.0 T 11 -163.4403168 -0.982148E-07 0.160E-03 0.10 6.2 T 12 -163.4403170 -0.224525E-06 0.536E-04 0.10 18.6 T 13 -163.4403170 0.686668E-10 0.300E-04 0.10 33.2 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.051 sec * total energy : -161.3506137 Eh change -0.3671443E-02 Eh gradient norm : 0.0257321 Eh/α predicted -0.3560599E-02 ( -3.02%) displ. norm : 0.6611712 α lambda -0.4494000E-02 maximum displ.: 0.3062498 α in ANC's #14, #6, #23, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -163.4511924 -0.163451E+03 0.250E-01 0.13 0.0 T 2 -163.4472199 0.397253E-02 0.530E-01 0.11 1.0 T 3 -163.4534691 -0.624923E-02 0.114E-01 0.10 1.0 T 4 -163.4531306 0.338585E-03 0.934E-02 0.13 1.0 T 5 -163.4529421 0.188481E-03 0.893E-02 0.10 1.0 T 6 -163.4540142 -0.107215E-02 0.271E-02 0.12 1.0 T 7 -163.4540537 -0.394621E-04 0.976E-03 0.11 1.0 T 8 -163.4540522 0.147780E-05 0.895E-03 0.12 1.1 T 9 -163.4540621 -0.994194E-05 0.461E-03 0.11 2.2 T 10 -163.4540636 -0.150060E-05 0.259E-03 0.11 3.8 T 11 -163.4540640 -0.366820E-06 0.156E-03 0.11 6.4 T 12 -163.4540640 -0.238076E-07 0.765E-04 0.11 13.0 T 13 -163.4540641 -0.147436E-07 0.292E-04 0.11 34.0 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.051 sec * total energy : -161.3536781 Eh change -0.3064370E-02 Eh gradient norm : 0.0173271 Eh/α predicted -0.3229272E-02 ( 5.38%) displ. norm : 0.6309563 α lambda -0.2977557E-02 maximum displ.: 0.3193120 α in ANC's #14, #6, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -163.4575055 -0.163458E+03 0.145E-01 0.13 0.0 T 2 -163.4565272 0.978312E-03 0.218E-01 0.15 1.0 T 3 -163.4580314 -0.150421E-02 0.983E-02 0.11 1.0 T 4 -163.4583175 -0.286105E-03 0.600E-02 0.14 1.0 T 5 -163.4583175 0.261691E-07 0.497E-02 0.11 1.0 T 6 -163.4585886 -0.271148E-03 0.184E-02 0.13 1.0 T 7 -163.4586124 -0.238124E-04 0.502E-03 0.13 2.0 T 8 -163.4586129 -0.494919E-06 0.391E-03 0.12 2.5 T 9 -163.4586139 -0.983968E-06 0.209E-03 0.13 4.8 T 10 -163.4586141 -0.220210E-06 0.154E-03 0.12 6.5 T 11 -163.4586144 -0.238356E-06 0.648E-04 0.12 15.4 T 12 -163.4586144 -0.104554E-07 0.258E-04 0.12 38.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.052 sec * total energy : -161.3559895 Eh change -0.2311434E-02 Eh gradient norm : 0.0150424 Eh/α predicted -0.2081476E-02 ( -9.95%) displ. norm : 0.6492335 α lambda -0.2629412E-02 maximum displ.: 0.3229466 α in ANC's #14, #6, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -163.4616641 -0.163462E+03 0.143E-01 0.14 0.0 T 2 -163.4603411 0.132301E-02 0.206E-01 0.17 1.0 T 3 -163.4620487 -0.170756E-02 0.881E-02 0.12 1.0 T 4 -163.4624150 -0.366293E-03 0.551E-02 0.14 1.0 T 5 -163.4624617 -0.466776E-04 0.378E-02 0.13 1.0 T 6 -163.4625735 -0.111835E-03 0.193E-02 0.14 1.0 T 7 -163.4625948 -0.212604E-04 0.470E-03 0.14 2.1 T 8 -163.4625960 -0.128248E-05 0.248E-03 0.14 4.0 T 9 -163.4625962 -0.134768E-06 0.178E-03 0.14 5.6 T 10 -163.4625962 -0.277319E-07 0.667E-04 0.14 14.9 T 11 -163.4625962 -0.575028E-08 0.417E-04 0.14 23.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.051 sec * total energy : -161.3581664 Eh change -0.2176836E-02 Eh gradient norm : 0.0109310 Eh/α predicted -0.1868863E-02 ( -14.15%) displ. norm : 0.7303169 α lambda -0.2624841E-02 maximum displ.: 0.3087305 α in ANC's #14, #6, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -163.4616949 -0.163462E+03 0.143E-01 0.15 0.0 T 2 -163.4594789 0.221596E-02 0.184E-01 0.19 1.0 T 3 -163.4620335 -0.255459E-02 0.103E-01 0.14 1.0 T 4 -163.4627257 -0.692209E-03 0.549E-02 0.15 1.0 T 5 -163.4627526 -0.268542E-04 0.296E-02 0.16 1.0 T 6 -163.4627718 -0.192381E-04 0.194E-02 0.15 1.0 T 7 -163.4627867 -0.148912E-04 0.446E-03 0.15 2.2 T 8 -163.4627882 -0.146901E-05 0.193E-03 0.15 5.1 T 9 -163.4627883 -0.157134E-06 0.163E-03 0.15 6.1 T 10 -163.4627884 -0.572409E-07 0.636E-04 0.15 15.6 T 11 -163.4627884 -0.750376E-08 0.297E-04 0.15 33.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.051 sec * total energy : -161.3604830 Eh change -0.2316629E-02 Eh gradient norm : 0.0130080 Eh/α predicted -0.2012419E-02 ( -13.13%) displ. norm : 0.7666966 α lambda -0.2639237E-02 maximum displ.: 0.3280303 α in ANC's #6, #10, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -163.4570808 -0.163457E+03 0.155E-01 0.17 0.0 T 2 -163.4551012 0.197960E-02 0.210E-01 0.21 1.0 T 3 -163.4579733 -0.287209E-02 0.113E-01 0.17 1.0 T 4 -163.4580726 -0.992932E-04 0.593E-02 0.16 1.0 T 5 -163.4582689 -0.196311E-03 0.284E-02 0.18 1.0 T 6 -163.4582879 -0.190156E-04 0.158E-02 0.17 1.0 T 7 -163.4583024 -0.145568E-04 0.519E-03 0.17 1.9 T 8 -163.4583050 -0.260353E-05 0.177E-03 0.17 5.6 T 9 -163.4583051 -0.104051E-06 0.151E-03 0.17 6.6 T 10 -163.4583052 -0.512022E-07 0.966E-04 0.17 10.3 T 11 -163.4583052 -0.407721E-07 0.370E-04 0.17 26.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.051 sec * total energy : -161.3626237 Eh change -0.2140668E-02 Eh gradient norm : 0.0124908 Eh/α predicted -0.2095324E-02 ( -2.12%) displ. norm : 0.6556737 α lambda -0.1943137E-02 maximum displ.: 0.2815771 α in ANC's #6, #10, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -163.4583260 -0.163458E+03 0.128E-01 0.18 0.0 T 2 -163.4578272 0.498798E-03 0.152E-01 0.21 1.0 T 3 -163.4587406 -0.913403E-03 0.105E-01 0.18 1.0 T 4 -163.4586665 0.741036E-04 0.502E-02 0.17 1.0 T 5 -163.4588277 -0.161217E-03 0.281E-02 0.19 1.0 T 6 -163.4588753 -0.475802E-04 0.791E-03 0.18 1.3 T 7 -163.4588765 -0.122506E-05 0.438E-03 0.18 2.3 T 8 -163.4588778 -0.125432E-05 0.155E-03 0.18 6.4 T 9 -163.4588778 -0.328521E-07 0.128E-03 0.18 7.8 T 10 -163.4588779 -0.921445E-07 0.644E-04 0.18 15.4 T 11 -163.4588779 -0.243915E-07 0.251E-04 0.18 39.7 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.051 sec * total energy : -161.3641286 Eh change -0.1504914E-02 Eh gradient norm : 0.0105571 Eh/α predicted -0.1389260E-02 ( -7.69%) displ. norm : 0.5853807 α lambda -0.1433715E-02 maximum displ.: 0.2506222 α in ANC's #6, #5, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -163.4598831 -0.163460E+03 0.126E-01 0.17 0.0 T 2 -163.4594282 0.454891E-03 0.211E-01 0.25 1.0 T 3 -163.4606335 -0.120528E-02 0.767E-02 0.22 1.0 T 4 -163.4606202 0.132377E-04 0.461E-02 0.19 1.0 T 5 -163.4606893 -0.690866E-04 0.233E-02 0.19 1.0 T 6 -163.4607077 -0.183490E-04 0.710E-03 0.20 1.4 T 7 -163.4607098 -0.213149E-05 0.471E-03 0.20 2.1 T 8 -163.4607103 -0.508113E-06 0.174E-03 0.20 5.7 T 9 -163.4607104 -0.655828E-07 0.128E-03 0.20 7.8 T 10 -163.4607104 -0.817079E-08 0.589E-04 0.20 16.9 T 11 -163.4607104 -0.924766E-08 0.288E-04 0.20 34.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.051 sec * total energy : -161.3651840 Eh change -0.1055448E-02 Eh gradient norm : 0.0089366 Eh/α predicted -0.9625042E-03 ( -8.81%) displ. norm : 0.5615978 α lambda -0.1135741E-02 maximum displ.: 0.2474721 α in ANC's #5, #6, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -163.4656152 -0.163466E+03 0.962E-02 0.19 0.0 T 2 -163.4655706 0.445428E-04 0.108E-01 0.20 1.0 T 3 -163.4657435 -0.172829E-03 0.695E-02 0.20 1.0 T 4 -163.4657200 0.234372E-04 0.317E-02 0.19 1.0 T 5 -163.4657672 -0.471798E-04 0.152E-02 0.20 1.0 T 6 -163.4657757 -0.853356E-05 0.385E-03 0.20 2.6 T 7 -163.4657758 -0.829216E-07 0.296E-03 0.19 3.4 T 8 -163.4657760 -0.184748E-06 0.132E-03 0.19 7.6 T 9 -163.4657760 -0.151101E-07 0.850E-04 0.20 11.7 T 10 -163.4657761 -0.554499E-07 0.344E-04 0.19 29.0 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -161.3659762 Eh change -0.7921437E-03 Eh gradient norm : 0.0088351 Eh/α predicted -0.7469753E-03 ( -5.70%) displ. norm : 0.5072048 α lambda -0.7909595E-03 maximum displ.: 0.2474846 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -163.4665251 -0.163467E+03 0.985E-02 0.18 0.0 T 2 -163.4662377 0.287401E-03 0.141E-01 0.24 1.0 T 3 -163.4669030 -0.665284E-03 0.680E-02 0.21 1.0 T 4 -163.4668736 0.294103E-04 0.380E-02 0.19 1.0 T 5 -163.4669376 -0.640184E-04 0.161E-02 0.20 1.0 T 6 -163.4669464 -0.877025E-05 0.607E-03 0.20 1.6 T 7 -163.4669472 -0.880464E-06 0.433E-03 0.20 2.3 T 8 -163.4669484 -0.114020E-05 0.145E-03 0.20 6.9 T 9 -163.4669485 -0.798265E-07 0.102E-03 0.20 9.7 T 10 -163.4669485 -0.382558E-07 0.573E-04 0.20 17.4 T 11 -163.4669485 -0.155633E-07 0.214E-04 0.20 46.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.051 sec * total energy : -161.3665335 Eh change -0.5572943E-03 Eh gradient norm : 0.0072166 Eh/α predicted -0.4972264E-03 ( -10.78%) displ. norm : 0.3927204 α lambda -0.5868467E-03 maximum displ.: 0.1886835 α in ANC's #5, #13, #14, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -163.4715337 -0.163472E+03 0.657E-02 0.19 0.0 T 2 -163.4715387 -0.492111E-05 0.516E-02 0.19 1.0 T 3 -163.4715189 0.197598E-04 0.589E-02 0.19 1.0 T 4 -163.4715671 -0.481856E-04 0.176E-02 0.19 1.0 T 5 -163.4715718 -0.476547E-05 0.933E-03 0.19 1.1 T 6 -163.4715748 -0.298946E-05 0.530E-03 0.19 1.9 T 7 -163.4715764 -0.153992E-05 0.259E-03 0.19 3.8 T 8 -163.4715767 -0.347262E-06 0.128E-03 0.19 7.8 T 9 -163.4715768 -0.712461E-07 0.613E-04 0.19 16.2 T 10 -163.4715768 -0.154837E-07 0.297E-04 0.19 33.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.051 sec * total energy : -161.3669225 Eh change -0.3890042E-03 Eh gradient norm : 0.0078151 Eh/α predicted -0.3386802E-03 ( -12.94%) displ. norm : 0.3795612 α lambda -0.4372568E-03 maximum displ.: 0.2144424 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -163.4695791 -0.163470E+03 0.676E-02 0.19 0.0 T 2 -163.4691837 0.395410E-03 0.105E-01 0.20 1.0 T 3 -163.4696773 -0.493619E-03 0.392E-02 0.19 1.0 T 4 -163.4696730 0.432629E-05 0.301E-02 0.19 1.0 T 5 -163.4696886 -0.156129E-04 0.131E-02 0.19 1.0 T 6 -163.4696976 -0.906325E-05 0.708E-03 0.20 1.4 T 7 -163.4697032 -0.554496E-05 0.173E-03 0.19 5.8 T 8 -163.4697033 -0.867079E-07 0.120E-03 0.19 8.3 T 9 -163.4697033 -0.794941E-08 0.828E-04 0.19 12.0 T 10 -163.4697033 -0.218571E-07 0.261E-04 0.19 38.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -161.3672244 Eh change -0.3019779E-03 Eh gradient norm : 0.0058903 Eh/α predicted -0.2501303E-03 ( -17.17%) displ. norm : 0.3159131 α lambda -0.3083611E-03 maximum displ.: 0.1818999 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -163.4702246 -0.163470E+03 0.521E-02 0.20 0.0 T 2 -163.4701962 0.283609E-04 0.840E-02 0.19 1.0 T 3 -163.4702639 -0.677074E-04 0.256E-02 0.19 1.0 T 4 -163.4702575 0.638812E-05 0.204E-02 0.20 1.0 T 5 -163.4702642 -0.667090E-05 0.895E-03 0.19 1.1 T 6 -163.4702652 -0.994492E-06 0.490E-03 0.19 2.0 T 7 -163.4702668 -0.159396E-05 0.207E-03 0.19 4.8 T 8 -163.4702671 -0.305358E-06 0.104E-03 0.19 9.6 T 9 -163.4702671 -0.561869E-07 0.583E-04 0.19 17.1 T 10 -163.4702672 -0.140100E-07 0.318E-04 0.19 31.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.052 sec * total energy : -161.3674376 Eh change -0.2131722E-03 Eh gradient norm : 0.0082723 Eh/α predicted -0.1695695E-03 ( -20.45%) displ. norm : 0.3522459 α lambda -0.3195190E-03 maximum displ.: 0.2016558 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -163.4673637 -0.163467E+03 0.979E-02 0.19 0.0 T 2 -163.4669752 0.388569E-03 0.221E-01 0.19 1.0 T 3 -163.4675271 -0.551983E-03 0.382E-02 0.19 1.0 T 4 -163.4675264 0.753152E-06 0.354E-02 0.19 1.0 T 5 -163.4675422 -0.157855E-04 0.162E-02 0.19 1.0 T 6 -163.4675453 -0.308673E-05 0.719E-03 0.19 1.4 T 7 -163.4675481 -0.286304E-05 0.263E-03 0.19 3.8 T 8 -163.4675480 0.167054E-06 0.238E-03 0.19 4.2 T 9 -163.4675485 -0.557508E-06 0.673E-04 0.19 14.8 T 10 -163.4675485 -0.218024E-07 0.471E-04 0.19 21.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -161.3676084 Eh change -0.1707452E-03 Eh gradient norm : 0.0116892 Eh/α predicted -0.1795839E-03 ( 5.18%) displ. norm : 0.2540680 α lambda -0.2335271E-03 maximum displ.: 0.1547628 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -163.4695133 -0.163470E+03 0.508E-02 0.20 0.0 T 2 -163.4694658 0.474565E-04 0.105E-01 0.19 1.0 T 3 -163.4695600 -0.941685E-04 0.194E-02 0.19 1.0 T 4 -163.4695587 0.129092E-05 0.163E-02 0.20 1.0 T 5 -163.4695618 -0.308740E-05 0.910E-03 0.19 1.1 T 6 -163.4695633 -0.150097E-05 0.373E-03 0.19 2.7 T 7 -163.4695640 -0.714954E-06 0.222E-03 0.19 4.5 T 8 -163.4695644 -0.395821E-06 0.869E-04 0.19 11.5 T 9 -163.4695644 -0.157346E-07 0.610E-04 0.19 16.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.052 sec * total energy : -161.3677824 Eh change -0.1740699E-03 Eh gradient norm : 0.0055159 Eh/α predicted -0.1243024E-03 ( -28.59%) displ. norm : 0.3414664 α lambda -0.2705085E-03 maximum displ.: 0.2076130 α in ANC's #5, #7, #1, ... * RMSD in coord.: 0.7408825 α energy gain -0.5916296E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9307760154604772E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010139 0.010254 0.010503 0.010692 0.010790 0.010878 0.011000 0.011073 0.011333 0.011487 0.011709 Highest eigenvalues 2.263687 2.271559 2.290287 2.291381 2.311883 2.428066 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -163.4698747 -0.163470E+03 0.611E-02 0.20 0.0 T 2 -163.4698690 0.575588E-05 0.874E-02 0.20 1.0 T 3 -163.4699191 -0.500816E-04 0.297E-02 0.20 1.0 T 4 -163.4699183 0.759993E-06 0.180E-02 0.20 1.0 T 5 -163.4699216 -0.331364E-05 0.753E-03 0.20 1.3 T 6 -163.4699224 -0.838500E-06 0.455E-03 0.20 2.2 T 7 -163.4699239 -0.147654E-05 0.229E-03 0.20 4.3 T 8 -163.4699243 -0.330586E-06 0.129E-03 0.20 7.7 T 9 -163.4699243 -0.494280E-07 0.681E-04 0.20 14.6 T 10 -163.4699243 -0.168157E-07 0.254E-04 0.20 39.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -161.3679964 Eh change -0.2139960E-03 Eh gradient norm : 0.0064663 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0693266 α lambda -0.7400502E-04 maximum displ.: 0.0272228 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -163.4709166 -0.163471E+03 0.180E-02 0.20 0.0 T 2 -163.4709148 0.173671E-05 0.234E-02 0.20 1.0 T 3 -163.4709206 -0.581185E-05 0.108E-02 0.20 1.0 T 4 -163.4709203 0.377614E-06 0.730E-03 0.20 1.4 T 5 -163.4709210 -0.712121E-06 0.300E-03 0.20 3.3 T 6 -163.4709211 -0.114106E-06 0.108E-03 0.20 9.2 T 7 -163.4709211 -0.730211E-08 0.788E-04 0.20 12.6 T 8 -163.4709211 -0.132696E-07 0.402E-04 0.20 24.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.051 sec * total energy : -161.3680942 Eh change -0.9779921E-04 Eh gradient norm : 0.0026637 Eh/α predicted -0.6119154E-04 ( -37.43%) displ. norm : 0.2316926 α lambda -0.2551897E-03 maximum displ.: 0.0999545 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -163.4724534 -0.163472E+03 0.443E-02 0.21 0.0 T 2 -163.4724663 -0.129090E-04 0.327E-02 0.20 1.0 T 3 -163.4724680 -0.170910E-05 0.416E-02 0.21 1.0 T 4 -163.4724760 -0.800816E-05 0.124E-02 0.21 1.0 T 5 -163.4724797 -0.368919E-05 0.716E-03 0.20 1.4 T 6 -163.4724804 -0.676390E-06 0.347E-03 0.20 2.9 T 7 -163.4724807 -0.272412E-06 0.154E-03 0.20 6.5 T 8 -163.4724806 0.630774E-07 0.136E-03 0.20 7.3 T 9 -163.4724808 -0.211792E-06 0.440E-04 0.20 22.6 T 10 -163.4724808 -0.613736E-08 0.289E-04 0.20 34.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -161.3682104 Eh change -0.1161928E-03 Eh gradient norm : 0.0071483 Eh/α predicted -0.1344610E-03 ( 15.72%) displ. norm : 0.2530079 α lambda -0.2654858E-03 maximum displ.: 0.1169233 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -163.4720226 -0.163472E+03 0.778E-02 0.21 0.0 T 2 -163.4720179 0.464790E-05 0.897E-02 0.21 1.0 T 3 -163.4720525 -0.345938E-04 0.409E-02 0.21 1.0 T 4 -163.4720500 0.254669E-05 0.295E-02 0.21 1.0 T 5 -163.4720589 -0.891520E-05 0.945E-03 0.21 1.1 T 6 -163.4720600 -0.110706E-05 0.294E-03 0.21 3.4 T 7 -163.4720598 0.224402E-06 0.260E-03 0.21 3.8 T 8 -163.4720600 -0.176663E-06 0.123E-03 0.21 8.1 T 9 -163.4720601 -0.104899E-06 0.801E-04 0.21 12.4 T 10 -163.4720601 -0.560285E-07 0.287E-04 0.21 34.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.051 sec * total energy : -161.3682827 Eh change -0.7230447E-04 Eh gradient norm : 0.0095790 Eh/α predicted -0.1412403E-03 ( 95.34%) displ. norm : 0.0557607 α lambda -0.1486249E-03 maximum displ.: 0.0288797 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -163.4719634 -0.163472E+03 0.227E-02 0.21 0.0 T 2 -163.4719564 0.699874E-05 0.348E-02 0.21 1.0 T 3 -163.4719691 -0.127254E-04 0.110E-02 0.21 1.0 T 4 -163.4719678 0.133386E-05 0.884E-03 0.21 1.1 T 5 -163.4719694 -0.156531E-05 0.321E-03 0.21 3.1 T 6 -163.4719696 -0.268035E-06 0.144E-03 0.21 6.9 T 7 -163.4719697 -0.931267E-07 0.968E-04 0.21 10.3 T 8 -163.4719698 -0.577553E-07 0.377E-04 0.21 26.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.051 sec * total energy : -161.3683977 Eh change -0.1149451E-03 Eh gradient norm : 0.0046498 Eh/α predicted -0.7454395E-04 ( -35.15%) displ. norm : 0.2249726 α lambda -0.1934772E-03 maximum displ.: 0.1237143 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -163.4709426 -0.163471E+03 0.449E-02 0.22 0.0 T 2 -163.4709340 0.860799E-05 0.583E-02 0.22 1.0 T 3 -163.4709618 -0.278308E-04 0.239E-02 0.22 1.0 T 4 -163.4709595 0.227528E-05 0.130E-02 0.22 1.0 T 5 -163.4709625 -0.297488E-05 0.848E-03 0.22 1.2 T 6 -163.4709656 -0.313961E-05 0.252E-03 0.22 3.9 T 7 -163.4709658 -0.121081E-06 0.186E-03 0.22 5.4 T 8 -163.4709659 -0.143726E-06 0.977E-04 0.22 10.2 T 9 -163.4709660 -0.794889E-07 0.521E-04 0.22 19.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.051 sec * total energy : -161.3685347 Eh change -0.1370298E-03 Eh gradient norm : 0.0027195 Eh/α predicted -0.1016371E-03 ( -25.83%) displ. norm : 0.2627795 α lambda -0.1188094E-03 maximum displ.: 0.1470469 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -163.4703452 -0.163470E+03 0.518E-02 0.23 0.0 T 2 -163.4703403 0.491431E-05 0.658E-02 0.23 1.0 T 3 -163.4703710 -0.306404E-04 0.266E-02 0.23 1.0 T 4 -163.4703681 0.281973E-05 0.177E-02 0.22 1.0 T 5 -163.4703730 -0.489995E-05 0.909E-03 0.23 1.1 T 6 -163.4703749 -0.182746E-05 0.264E-03 0.23 3.8 T 7 -163.4703749 0.253837E-08 0.192E-03 0.23 5.2 T 8 -163.4703749 -0.776893E-07 0.116E-03 0.23 8.6 T 9 -163.4703751 -0.125993E-06 0.627E-04 0.23 15.9 T 10 -163.4703751 -0.216780E-07 0.289E-04 0.23 34.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.052 sec * total energy : -161.3686264 Eh change -0.9167193E-04 Eh gradient norm : 0.0046525 Eh/α predicted -0.6350870E-04 ( -30.72%) displ. norm : 0.2603654 α lambda -0.1128995E-03 maximum displ.: 0.1517390 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -163.4706416 -0.163471E+03 0.535E-02 0.23 0.0 T 2 -163.4706410 0.646040E-06 0.635E-02 0.23 1.0 T 3 -163.4706702 -0.291917E-04 0.272E-02 0.23 1.0 T 4 -163.4706685 0.165309E-05 0.213E-02 0.23 1.0 T 5 -163.4706724 -0.390581E-05 0.878E-03 0.23 1.1 T 6 -163.4706734 -0.101601E-05 0.258E-03 0.23 3.9 T 7 -163.4706734 -0.604248E-08 0.183E-03 0.23 5.4 T 8 -163.4706735 -0.208659E-07 0.853E-04 0.23 11.7 T 9 -163.4706735 0.253544E-08 0.602E-04 0.23 16.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.051 sec * total energy : -161.3687167 Eh change -0.9029060E-04 Eh gradient norm : 0.0043517 Eh/α predicted -0.6027696E-04 ( -33.24%) displ. norm : 0.2616711 α lambda -0.1159262E-03 maximum displ.: 0.1610214 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -163.4716464 -0.163472E+03 0.526E-02 0.23 0.0 T 2 -163.4716468 -0.385918E-06 0.588E-02 0.24 1.0 T 3 -163.4716741 -0.272802E-04 0.287E-02 0.23 1.0 T 4 -163.4716731 0.100485E-05 0.223E-02 0.23 1.0 T 5 -163.4716765 -0.336571E-05 0.833E-03 0.23 1.2 T 6 -163.4716774 -0.920989E-06 0.244E-03 0.23 4.1 T 7 -163.4716774 -0.139631E-07 0.178E-03 0.23 5.6 T 8 -163.4716774 -0.187994E-07 0.716E-04 0.23 13.9 T 9 -163.4716774 -0.793159E-08 0.294E-04 0.23 33.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.052 sec * total energy : -161.3688062 Eh change -0.8954919E-04 Eh gradient norm : 0.0025343 Eh/α predicted -0.6193403E-04 ( -30.84%) displ. norm : 0.2422355 α lambda -0.8750518E-04 maximum displ.: 0.1560713 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -163.4724867 -0.163472E+03 0.444E-02 0.23 0.0 T 2 -163.4724872 -0.530767E-06 0.455E-02 0.24 1.0 T 3 -163.4725053 -0.180507E-04 0.270E-02 0.23 1.0 T 4 -163.4725044 0.912769E-06 0.192E-02 0.23 1.0 T 5 -163.4725079 -0.356521E-05 0.684E-03 0.23 1.5 T 6 -163.4725091 -0.115612E-05 0.221E-03 0.23 4.5 T 7 -163.4725091 -0.413848E-07 0.167E-03 0.23 5.9 T 8 -163.4725093 -0.139252E-06 0.828E-04 0.23 12.0 T 9 -163.4725093 -0.476957E-07 0.468E-04 0.23 21.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.051 sec * total energy : -161.3688751 Eh change -0.6885343E-04 Eh gradient norm : 0.0020457 Eh/α predicted -0.4632252E-04 ( -32.72%) displ. norm : 0.2179612 α lambda -0.6797678E-04 maximum displ.: 0.1436803 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -163.4729147 -0.163473E+03 0.371E-02 0.23 0.0 T 2 -163.4729137 0.982992E-06 0.352E-02 0.24 1.0 T 3 -163.4729251 -0.113966E-04 0.249E-02 0.23 1.0 T 4 -163.4729246 0.421807E-06 0.157E-02 0.23 1.0 T 5 -163.4729292 -0.451801E-05 0.556E-03 0.23 1.8 T 6 -163.4729306 -0.145879E-05 0.204E-03 0.23 4.9 T 7 -163.4729308 -0.221849E-06 0.139E-03 0.23 7.1 T 8 -163.4729310 -0.147826E-06 0.609E-04 0.23 16.3 T 9 -163.4729310 -0.137228E-07 0.353E-04 0.23 28.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.052 sec * total energy : -161.3689310 Eh change -0.5598363E-04 Eh gradient norm : 0.0022782 Eh/α predicted -0.3560826E-04 ( -36.40%) displ. norm : 0.2054043 α lambda -0.6171544E-04 maximum displ.: 0.1356141 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -163.4730127 -0.163473E+03 0.326E-02 0.23 0.0 T 2 -163.4730118 0.823842E-06 0.279E-02 0.24 1.0 T 3 -163.4730163 -0.448459E-05 0.250E-02 0.23 1.0 T 4 -163.4730183 -0.198761E-05 0.126E-02 0.23 1.0 T 5 -163.4730232 -0.491277E-05 0.433E-03 0.23 2.3 T 6 -163.4730243 -0.103759E-05 0.192E-03 0.23 5.2 T 7 -163.4730246 -0.327473E-06 0.106E-03 0.23 9.4 T 8 -163.4730247 -0.779178E-07 0.438E-04 0.23 22.7 T 9 -163.4730247 -0.342956E-08 0.281E-04 0.23 35.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.051 sec * total energy : -161.3689825 Eh change -0.5146534E-04 Eh gradient norm : 0.0020605 Eh/α predicted -0.3216101E-04 ( -37.51%) displ. norm : 0.2036364 α lambda -0.5685413E-04 maximum displ.: 0.1344719 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -163.4727603 -0.163473E+03 0.313E-02 0.23 0.0 T 2 -163.4727594 0.887670E-06 0.246E-02 0.24 1.0 T 3 -163.4727583 0.105124E-05 0.247E-02 0.23 1.0 T 4 -163.4727621 -0.382254E-05 0.124E-02 0.23 1.0 T 5 -163.4727688 -0.670535E-05 0.408E-03 0.23 2.4 T 6 -163.4727699 -0.109756E-05 0.179E-03 0.23 5.6 T 7 -163.4727702 -0.273028E-06 0.938E-04 0.23 10.6 T 8 -163.4727703 -0.515786E-07 0.381E-04 0.23 26.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.052 sec * total energy : -161.3690291 Eh change -0.4657564E-04 Eh gradient norm : 0.0016717 Eh/α predicted -0.2960732E-04 ( -36.43%) displ. norm : 0.2777961 α lambda -0.4663309E-04 maximum displ.: 0.1840693 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -163.4724517 -0.163472E+03 0.412E-02 0.23 0.0 T 2 -163.4724502 0.147927E-05 0.326E-02 0.24 1.0 T 3 -163.4724467 0.354046E-05 0.310E-02 0.23 1.0 T 4 -163.4724482 -0.147439E-05 0.162E-02 0.23 1.0 T 5 -163.4724629 -0.146808E-04 0.584E-03 0.23 1.7 T 6 -163.4724654 -0.256350E-05 0.201E-03 0.23 5.0 T 7 -163.4724657 -0.292150E-06 0.128E-03 0.23 7.8 T 8 -163.4724658 -0.921110E-07 0.519E-04 0.23 19.2 T 9 -163.4724658 -0.578095E-08 0.280E-04 0.23 35.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.051 sec * total energy : -161.3690805 Eh change -0.5141939E-04 Eh gradient norm : 0.0015583 Eh/α predicted -0.2411735E-04 ( -53.10%) displ. norm : 0.1877257 α lambda -0.3125760E-04 maximum displ.: 0.1269275 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -163.4721967 -0.163472E+03 0.285E-02 0.23 0.0 T 2 -163.4721944 0.225676E-05 0.272E-02 0.23 1.0 T 3 -163.4721975 -0.308439E-05 0.193E-02 0.23 1.0 T 4 -163.4721976 -0.113243E-06 0.124E-02 0.23 1.0 T 5 -163.4722001 -0.247400E-05 0.374E-03 0.23 2.7 T 6 -163.4722010 -0.923268E-06 0.164E-03 0.23 6.1 T 7 -163.4722013 -0.239751E-06 0.890E-04 0.23 11.2 T 8 -163.4722013 -0.546169E-07 0.316E-04 0.23 31.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.052 sec * total energy : -161.3691196 Eh change -0.3904855E-04 Eh gradient norm : 0.0016358 Eh/α predicted -0.1587439E-04 ( -59.35%) displ. norm : 0.2547234 α lambda -0.4666047E-04 maximum displ.: 0.1670351 α in ANC's #6, #2, #12, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -163.4729176 -0.163473E+03 0.388E-02 0.23 0.0 T 2 -163.4729113 0.631965E-05 0.368E-02 0.23 1.0 T 3 -163.4729197 -0.838567E-05 0.259E-02 0.23 1.0 T 4 -163.4729211 -0.143753E-05 0.187E-02 0.23 1.0 T 5 -163.4729259 -0.476231E-05 0.634E-03 0.23 1.6 T 6 -163.4729285 -0.256746E-05 0.256E-03 0.23 3.9 T 7 -163.4729290 -0.534446E-06 0.124E-03 0.23 8.0 T 8 -163.4729291 -0.976127E-07 0.579E-04 0.23 17.2 T 9 -163.4729291 -0.988422E-08 0.351E-04 0.23 28.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.051 sec * total energy : -161.3691703 Eh change -0.5078673E-04 Eh gradient norm : 0.0019596 Eh/α predicted -0.2400604E-04 ( -52.73%) displ. norm : 0.2773590 α lambda -0.4268651E-04 maximum displ.: 0.1863480 α in ANC's #6, #2, #12, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -163.4716008 -0.163472E+03 0.457E-02 0.23 0.0 T 2 -163.4715921 0.867015E-05 0.508E-02 0.23 1.0 T 3 -163.4716086 -0.164709E-04 0.272E-02 0.23 1.0 T 4 -163.4716053 0.325355E-05 0.194E-02 0.23 1.0 T 5 -163.4716111 -0.579766E-05 0.643E-03 0.23 1.5 T 6 -163.4716138 -0.263294E-05 0.250E-03 0.23 4.0 T 7 -163.4716143 -0.493857E-06 0.140E-03 0.23 7.1 T 8 -163.4716144 -0.158276E-06 0.544E-04 0.23 18.3 T 9 -163.4716144 -0.861945E-08 0.379E-04 0.23 26.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.052 sec * total energy : -161.3692120 Eh change -0.4161744E-04 Eh gradient norm : 0.0020436 Eh/α predicted -0.2207509E-04 ( -46.96%) displ. norm : 0.0663239 α lambda -0.1720762E-04 maximum displ.: 0.0460557 α in ANC's #6, #2, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -163.4724069 -0.163472E+03 0.119E-02 0.23 0.0 T 2 -163.4724061 0.764139E-06 0.168E-02 0.23 1.0 T 3 -163.4724081 -0.195012E-05 0.610E-03 0.23 1.6 T 4 -163.4724080 0.124265E-06 0.427E-03 0.23 2.3 T 5 -163.4724081 -0.186054E-06 0.178E-03 0.23 5.6 T 6 -163.4724082 -0.622863E-07 0.541E-04 0.23 18.4 T 7 -163.4724082 -0.280170E-08 0.387E-04 0.23 25.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.052 sec * total energy : -161.3692263 Eh change -0.1438167E-04 Eh gradient norm : 0.0014027 Eh/α predicted -0.8644551E-05 ( -39.89%) displ. norm : 0.1956377 α lambda -0.3827236E-04 maximum displ.: 0.1272728 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -163.4739869 -0.163474E+03 0.359E-02 0.23 0.0 T 2 -163.4739820 0.490816E-05 0.467E-02 0.23 1.0 T 3 -163.4739967 -0.146441E-04 0.198E-02 0.23 1.0 T 4 -163.4739957 0.925928E-06 0.121E-02 0.23 1.0 T 5 -163.4739977 -0.196562E-05 0.539E-03 0.23 1.8 T 6 -163.4739980 -0.343118E-06 0.150E-03 0.23 6.6 T 7 -163.4739981 -0.605093E-08 0.102E-03 0.23 9.8 T 8 -163.4739981 -0.612599E-08 0.503E-04 0.23 19.8 T 9 -163.4739981 -0.388931E-08 0.300E-04 0.23 33.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.052 sec * total energy : -161.3692595 Eh change -0.3314357E-04 Eh gradient norm : 0.0020769 Eh/α predicted -0.1946618E-04 ( -41.27%) displ. norm : 0.0670861 α lambda -0.1491326E-04 maximum displ.: 0.0438459 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -163.4735142 -0.163474E+03 0.132E-02 0.23 0.0 T 2 -163.4735136 0.601270E-06 0.159E-02 0.23 1.0 T 3 -163.4735157 -0.206151E-05 0.682E-03 0.23 1.5 T 4 -163.4735155 0.141572E-06 0.592E-03 0.23 1.7 T 5 -163.4735158 -0.237943E-06 0.181E-03 0.23 5.5 T 6 -163.4735159 -0.761407E-07 0.651E-04 0.23 15.3 T 7 -163.4735159 -0.430913E-08 0.315E-04 0.23 31.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.051 sec * total energy : -161.3692717 Eh change -0.1217729E-04 Eh gradient norm : 0.0014377 Eh/α predicted -0.7494649E-05 ( -38.45%) displ. norm : 0.1776740 α lambda -0.2498803E-04 maximum displ.: 0.1015426 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -163.4721543 -0.163472E+03 0.330E-02 0.24 0.0 T 2 -163.4721488 0.552043E-05 0.401E-02 0.24 1.0 T 3 -163.4721603 -0.115471E-04 0.173E-02 0.24 1.0 T 4 -163.4721560 0.430091E-05 0.124E-02 0.23 1.0 T 5 -163.4721607 -0.465962E-05 0.614E-03 0.24 1.6 T 6 -163.4721623 -0.159601E-05 0.138E-03 0.24 7.2 T 7 -163.4721623 -0.355400E-07 0.976E-04 0.24 10.2 T 8 -163.4721623 -0.237902E-07 0.693E-04 0.24 14.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.051 sec * total energy : -161.3692944 Eh change -0.2270641E-04 Eh gradient norm : 0.0014597 Eh/α predicted -0.1267123E-04 ( -44.20%) displ. norm : 0.0999333 α lambda -0.1026806E-04 maximum displ.: 0.0561974 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -163.4723978 -0.163472E+03 0.145E-02 0.24 0.0 T 2 -163.4723981 -0.274999E-06 0.117E-02 0.24 1.0 T 3 -163.4723985 -0.435520E-06 0.999E-03 0.24 1.0 T 4 -163.4723983 0.193945E-06 0.544E-03 0.24 1.8 T 5 -163.4723990 -0.707231E-06 0.147E-03 0.24 6.8 T 6 -163.4723991 -0.550621E-07 0.629E-04 0.24 15.8 T 7 -163.4723991 -0.207931E-07 0.432E-04 0.24 23.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.052 sec * total energy : -161.3693067 Eh change -0.1238219E-04 Eh gradient norm : 0.0012981 Eh/α predicted -0.5160206E-05 ( -58.33%) displ. norm : 0.1759653 α lambda -0.1647099E-04 maximum displ.: 0.0991222 α in ANC's #6, #2, #3, ... * RMSD in coord.: 0.3429451 α energy gain -0.1524320E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9904457261928720E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010158 0.010314 0.010541 0.010573 0.010746 0.010857 0.010939 0.011075 0.011378 0.011422 0.011776 Highest eigenvalues 2.267592 2.272897 2.292249 2.295379 2.311481 2.414674 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -163.4726983 -0.163473E+03 0.255E-02 0.24 0.0 T 2 -163.4726952 0.305600E-05 0.244E-02 0.24 1.0 T 3 -163.4727005 -0.530091E-05 0.222E-02 0.24 1.0 T 4 -163.4726979 0.262379E-05 0.116E-02 0.24 1.0 T 5 -163.4727033 -0.544471E-05 0.273E-03 0.24 3.6 T 6 -163.4727035 -0.151712E-06 0.122E-03 0.24 8.2 T 7 -163.4727035 -0.570150E-07 0.844E-04 0.24 11.8 T 8 -163.4727036 -0.514818E-07 0.333E-04 0.24 29.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.052 sec * total energy : -161.3693231 Eh change -0.1636734E-04 Eh gradient norm : 0.0007293 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0198951 α lambda -0.3397084E-05 maximum displ.: 0.0067112 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -163.4727578 -0.163473E+03 0.699E-03 0.24 0.0 T 2 -163.4727570 0.797812E-06 0.889E-03 0.24 1.1 T 3 -163.4727579 -0.921337E-06 0.326E-03 0.24 3.0 T 4 -163.4727573 0.648807E-06 0.334E-03 0.24 3.0 T 5 -163.4727582 -0.869182E-06 0.559E-04 0.24 17.8 T 6 -163.4727582 -0.234760E-08 0.439E-04 0.24 22.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.051 sec * total energy : -161.3693261 Eh change -0.2982295E-05 Eh gradient norm : 0.0005835 Eh/α predicted -0.1733111E-05 ( -41.89%) displ. norm : 0.0717289 α lambda -0.9969051E-05 maximum displ.: 0.0255709 α in ANC's #3, #2, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0607066 Eh -38.0940 kcal/mol total RMSD : 0.9312518 a0 0.4928 Å total power (kW/mol): -3.6223916 (step) -16.7899 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.493 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.635 sec ( 6.689%) ANC generation ... 0 min, 0.031 sec ( 0.329%) coordinate transformation ... 0 min, 0.003 sec ( 0.036%) single point calculation ... 0 min, 8.754 sec ( 92.213%) optimization log ... 0 min, 0.023 sec ( 0.246%) hessian update ... 0 min, 0.004 sec ( 0.040%) rational function ... 0 min, 0.019 sec ( 0.197%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -4.61560261547936 3.65065250219926 5.13571220027092 Mo -3.94122898933834 1.86438744302224 4.69846014716685 N -4.47981081621541 0.97785019209572 6.35329301248526 C -3.59994947727087 1.09520223579843 7.50118954903172 C -3.00379973836430 2.50779772541202 7.51613719126093 N -2.46533161610563 2.83193363595004 6.18378012346555 C -2.46031878144751 4.28337853567806 5.95773860611879 C -3.90098477321949 4.76184849183871 5.70671305134042 C -1.11640397117194 2.27195762740068 6.00159337433714 C -1.07324936916890 1.63167582461005 4.60175332153465 N -2.27828834132285 0.84205032590045 4.48390276355213 H -3.89327560801480 5.62162327437175 5.01807421753743 H -4.37337074232893 5.09777207035891 6.64302762821628 H -1.86467988177071 4.47892489594606 5.06162843103230 H -2.01068991654247 4.81225162636931 6.80739081681057 H -0.16310433570962 1.03598649447027 4.48294630991496 H -1.07515413052834 2.41799843893722 3.83675593942938 H -0.94707621301117 1.48710172774926 6.74278683389519 H -0.34298950331845 3.03615115707189 6.11845973453091 H -4.14154976988749 0.93087288141783 8.44090119658431 H -2.79928114151760 0.34229106447571 7.44377010319642 H -3.81295896932568 3.20682368786916 7.74006467127955 H -2.22914162127701 2.60331815913486 8.28527214808731 C -5.69847915650796 3.92252673734250 4.25393799887567 C -7.00803654134461 4.32801689086660 4.95265421314367 C -7.58720641596667 3.10657161281368 5.67227081663734 O -7.63542509295829 2.01290232212676 4.75337395773791 C -8.71365511760580 2.00005249629214 3.92179863524082 N -9.88916962014366 2.31146992733964 4.45411934208857 C -10.93283809175672 2.35082519861983 3.64184285704987 N -10.93244006805138 2.17654416399058 2.35015285698192 C -9.74050814156062 1.91210988902995 1.77186613687741 C -9.65909557770348 1.80443307416813 0.37981112002145 C -8.41274609186904 1.57162370124580 -0.17975155349449 C -7.30450557097681 1.49062800427031 0.64693551500218 N -7.33475800924064 1.61177215733154 1.97464593466064 C -8.55358585341741 1.79675491173707 2.53705191234299 C -2.04669854750064 -0.57212253428334 4.66356033155012 C -1.51004734959703 -1.23661904602869 3.36602987766896 C -2.53986844544182 -2.13037847457114 2.66107997332001 O -2.41394020224387 -2.10431575967829 1.23626049272268 C -2.91086516055671 -1.05796794533772 0.59773168385461 N -3.36724470431292 -0.01886917953012 1.25989748553025 C -3.97118131645013 0.95636642765951 0.56571387859968 N -4.14566046049206 1.01338166805009 -0.71752808504999 C -3.62799930943155 -0.00947810394567 -1.45245070204892 C -3.74199257421838 -0.02780058127891 -2.85646745183447 C -3.20612661848820 -1.08877955449356 -3.54121922870925 C -2.56738380788672 -2.11394754895869 -2.82164796945080 N -2.44957953557024 -2.12424667558946 -1.51805213327047 C -2.96500376804065 -1.09478398658175 -0.83399422206867 C -5.72038208234661 0.31444657606236 6.64688596067929 C -5.63981752135226 -1.23110829587727 6.74844581350597 C -6.77841062752229 -1.88341629678707 5.96652446981111 O -6.54117963623213 -1.70548744993731 4.56258067984002 C -7.51739414943714 -1.21152694194646 3.76136289143940 N -8.66179881556223 -0.80189631284410 4.27012017284525 C -9.63144678228637 -0.52727630707222 3.40687016499518 N -9.64564999637268 -0.76229943052192 2.12430522530470 C -8.46188304268619 -1.11971982553198 1.57325456879646 C -8.36326782172408 -1.37580036945894 0.19876419514762 C -7.14576741212253 -1.82068975627881 -0.29803992117533 C -6.06985061730701 -1.93373446744125 0.56411563752021 N -6.11178017282514 -1.65446514512671 1.86524471432425 C -7.30478532219687 -1.28509093165988 2.36234356016446 H -5.42944147988234 4.69905618104710 3.50507459379427 H -5.86869584284959 2.96305390303962 3.73818742351647 H -6.84220806573343 5.13280393256972 5.66932574518068 H -7.72260270501141 4.67432730456019 4.20008480812842 H -8.58638832709311 3.30254228340747 6.06927242639056 H -6.91623993722806 2.78884133029432 6.47380871988484 H -11.88280743693791 2.58301177493883 4.10649879347481 H -10.55277523165397 1.88568768731305 -0.21705855193452 H -8.28607281226890 1.47082847872313 -1.24618806076423 H -6.32478650495731 1.32125339009359 0.22616448814252 H -1.31830067181120 -0.74676920804413 5.46857220247353 H -2.99307301143794 -1.04772955068284 4.94704599183449 H -0.61830747493066 -1.82411879457578 3.57852818248148 H -1.22970933888303 -0.43773604207818 2.67568080162547 H -3.56473906111376 -1.83184271904166 2.91425921975211 H -2.39444974901309 -3.18153874564515 2.91733330350222 H -4.34061027418614 1.77723905199306 1.15247179377409 H -4.23863175886572 0.79352373374927 -3.34981551349252 H -3.26567669270728 -1.14278977795080 -4.61634497344365 H -2.13182714762841 -2.96189121307598 -3.33145861496871 H -6.41841380315357 0.55187401646916 5.84124309806850 H -6.15076577724503 0.69682125212562 7.58640838224654 H -4.69350096418305 -1.57636005929277 6.32481095552754 H -5.69469130472054 -1.56510148299349 7.78299605920249 H -7.74630942891676 -1.44641638498786 6.22397031478481 H -6.80615992442097 -2.96377996402910 6.14605212934894 H -10.55761941768586 -0.18744979192572 3.84403397535973 H -9.23283852935474 -1.26746452063930 -0.42989449824549 H -7.03116692061238 -2.07062798116784 -1.34094578498328 H -5.11116661217946 -2.28503815682087 0.20329022146084 N -5.15567331142442 0.53370873276576 3.38724374762011 H -4.47766072729492 0.21657457493991 2.69289020087379 H -5.92130132690740 0.94136351218507 2.84243648673184 H -5.55628467447725 -0.29361538361963 3.79789125240155 N -3.49490374380140 2.77395415463342 3.13878963189748 N -3.46849853778760 3.44395462545642 2.22117087009627 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9588 N1-C8=1.4393 N1-C24=1.4227 Mo2-N1=1.9588 Mo2-N3=1.9531 Mo2-N6=2.3066 Mo2-N11=1.9638 Mo2-C24=2.7425 Mo2-N96=2.2282 Mo2-N100=1.8599 N3-Mo2=1.9531 N3-C4=1.4511 N3-C52=1.4371 C4-N3=1.4511 C4-C5=1.5333 C4-H20=1.0970 C4-H21=1.1006 C5-C4=1.5333 C5-N6=1.4732 C5-H22=1.0925 C5-H23=1.0958 N6-Mo2=2.3066 N6-C5=1.4732 N6-C7=1.4689 N6-C9=1.4719 C7-N6=1.4689 C7-C8=1.5387 C7-H14=1.0936 C7-H15=1.0972 C8-N1=1.4393 C8-C7=1.5387 C8-H12=1.1016 C8-H13=1.1012 C9-N6=1.4719 C9-C10=1.5399 C9-H18=1.0927 C9-H19=1.0935 C10-C9=1.5399 C10-N11=1.4455 C10-H16=1.0942 C10-H17=1.0971 N11-Mo2=1.9638 N11-C10=1.4455 N11-C38=1.4442 H12-C8=1.1016 H13-C8=1.1012 H14-C7=1.0936 H15-C7=1.0972 H16-C10=1.0942 H17-C10=1.0971 H18-C9=1.0927 H19-C9=1.0935 H20-C4=1.0970 H21-C4=1.1006 H22-C5=1.0925 H23-C5=1.0958 C24-N1=1.4227 C24-Mo2=2.7425 C24-C25=1.5387 C24-H66=1.1118 C24-H67=1.1025 C25-C24=1.5387 C25-C26=1.5314 C25-H68=1.0903 C25-H69=1.0940 C26-C25=1.5314 C26-O27=1.4293 C26-H70=1.0929 C26-H71=1.0925 O27-C26=1.4293 O27-C28=1.3617 C28-O27=1.3617 C28-N29=1.3275 C28-C37=1.4087 N29-C28=1.3275 N29-C30=1.3231 C30-N29=1.3231 C30-N31=1.3034 C30-H72=1.0827 N31-C30=1.3034 N31-C32=1.3509 C32-N31=1.3509 C32-C33=1.3986 C32-C37=1.4169 C33-C32=1.3986 C33-C34=1.3859 C33-H73=1.0777 C34-C33=1.3859 C34-C35=1.3850 C34-H74=1.0787 C35-C34=1.3850 C35-N36=1.3336 C35-H75=1.0796 N36-C35=1.3336 N36-C37=1.3550 C37-C28=1.4087 C37-C32=1.4169 C37-N36=1.3550 C38-N11=1.4442 C38-C39=1.5534 C38-H76=1.0996 C38-H77=1.0964 C39-C38=1.5534 C39-C40=1.5350 C39-H78=1.0888 C39-H79=1.0924 C40-C39=1.5350 C40-O41=1.4306 C40-H80=1.0971 C40-H81=1.0917 O41-C40=1.4306 O41-C42=1.3227 C42-O41=1.3227 C42-N43=1.3140 C42-C51=1.4332 N43-C42=1.3140 N43-C44=1.3408 C44-N43=1.3408 C44-N45=1.2963 C44-H82=1.0745 N45-C44=1.2963 N45-C46=1.3617 C46-N45=1.3617 C46-C47=1.4088 C46-C51=1.4142 C47-C46=1.4088 C47-C48=1.3718 C47-H83=1.0792 C48-C47=1.3718 C48-C49=1.4060 C48-H84=1.0781 C49-C48=1.4060 C49-N50=1.3089 C49-H85=1.0810 N50-C49=1.3089 N50-C51=1.3392 C51-C42=1.4332 C51-C46=1.4142 C51-N50=1.3392 C52-N3=1.4371 C52-C53=1.5510 C52-H86=1.0921 C52-H87=1.1019 C53-C52=1.5510 C53-C54=1.5275 C53-H88=1.0928 C53-H89=1.0885 C54-C53=1.5275 C54-O55=1.4349 C54-H90=1.0927 C54-H91=1.0955 O55-C54=1.4349 O55-C56=1.3561 C56-O55=1.3561 C56-N57=1.3177 C56-C65=1.4170 N57-C56=1.3177 N57-C58=1.3270 C58-N57=1.3270 C58-N59=1.3040 C58-H92=1.0791 N59-C58=1.3040 N59-C60=1.3538 C60-N59=1.3538 C60-C61=1.4016 C60-C65=1.4103 C61-C60=1.4016 C61-C62=1.3882 C61-H93=1.0785 C62-C61=1.3882 C62-C63=1.3834 C62-H94=1.0785 C63-C62=1.3834 C63-N64=1.3314 C63-H95=1.0829 N64-C63=1.3314 N64-C65=1.3442 C65-C56=1.4170 C65-C60=1.4103 C65-N64=1.3442 H66-C24=1.1118 H67-C24=1.1025 H68-C25=1.0903 H69-C25=1.0940 H70-C26=1.0929 H71-C26=1.0925 H72-C30=1.0827 H73-C33=1.0777 H74-C34=1.0787 H75-C35=1.0796 H76-C38=1.0996 H77-C38=1.0964 H78-C39=1.0888 H79-C39=1.0924 H80-C40=1.0971 H81-C40=1.0917 H82-C44=1.0745 H83-C47=1.0792 H84-C48=1.0781 H85-C49=1.0810 H86-C52=1.0921 H87-C52=1.1019 H88-C53=1.0928 H89-C53=1.0885 H90-C54=1.0927 H91-C54=1.0955 H92-C58=1.0791 H93-C61=1.0785 H94-C62=1.0785 H95-C63=1.0829 N96-Mo2=2.2282 N96-H97=1.0210 N96-H98=1.0243 N96-H99=1.0068 H97-N96=1.0210 H98-N96=1.0243 H99-N96=1.0068 N100-Mo2=1.8599 N100-N101=1.1365 N101-N100=1.1365 C H Rav=1.0910 sigma=0.0086 Rmin=1.0745 Rmax=1.1118 42 C C Rav=1.4533 sigma=0.0676 Rmin=1.3718 Rmax=1.5534 24 N H Rav=1.0173 sigma=0.0076 Rmin=1.0068 Rmax=1.0243 3 N C Rav=1.3699 sigma=0.0598 Rmin=1.2963 Rmax=1.4732 27 N N Rav=1.1365 sigma=0.0000 Rmin=1.1365 Rmax=1.1365 1 O C Rav=1.3892 sigma=0.0441 Rmin=1.3227 Rmax=1.4349 6 Mo C Rav=2.7425 sigma=0.0000 Rmin=2.7425 Rmax=2.7425 1 Mo N Rav=2.0451 sigma=0.1627 Rmin=1.8599 Rmax=2.3066 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.44 C24-N1-Mo2=107.34 C24-N1-C8=118.44 N3-Mo2-N1= 97.46 N6-Mo2-N1= 72.18 N6-Mo2-N3= 79.70 N11-Mo2-N1=142.25 N11-Mo2-N3= 95.15 N11-Mo2-N6= 75.34 C24-Mo2-N1= 29.68 C24-Mo2-N3=107.53 C24-Mo2-N6=101.51 C24-Mo2-N11=156.28 N96-Mo2-N1=119.23 N96-Mo2-N3= 94.43 N96-Mo2-N6=168.01 N96-Mo2-N11= 94.95 N96-Mo2-C24= 90.20 N100-Mo2-N1= 79.85 N100-Mo2-N3=177.08 N100-Mo2-N6=100.45 N100-Mo2-N11= 87.69 N100-Mo2-C24= 69.56 N100-Mo2-N96= 85.95 C4-N3-Mo2=117.80 C52-N3-Mo2=128.37 C52-N3-C4=113.52 C5-C4-N3=108.54 H20-C4-N3=111.48 H20-C4-C5=108.76 H21-C4-N3=110.15 H21-C4-C5=110.36 H21-C4-H20=107.54 N6-C5-C4=109.63 H22-C5-C4=107.67 H22-C5-N6=108.38 H23-C5-C4=111.22 H23-C5-N6=110.93 H23-C5-H22=108.90 C5-N6-Mo2=104.85 C7-N6-Mo2=108.52 C7-N6-C5=110.97 C9-N6-Mo2=110.31 C9-N6-C5=111.30 C9-N6-C7=110.72 C8-C7-N6=109.22 H14-C7-N6=107.74 H14-C7-C8=108.70 H15-C7-N6=111.01 H15-C7-C8=111.11 H15-C7-H14=108.97 C7-C8-N1=106.83 H12-C8-N1=110.98 H12-C8-C7=109.76 H13-C8-N1=111.09 H13-C8-C7=110.96 H13-C8-H12=107.24 C10-C9-N6=107.24 H18-C9-N6=109.35 H18-C9-C10=108.28 H19-C9-N6=111.66 H19-C9-C10=111.59 H19-C9-H18=108.65 N11-C10-C9=106.13 H16-C10-C9=110.39 H16-C10-N11=112.78 H17-C10-C9=109.62 H17-C10-N11=109.47 H17-C10-H16=108.42 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 95.21 N3-Mo2-N1-C24=247.43 N6-Mo2-N1-C8= 18.59 N6-Mo2-N1-C24=170.81 N11-Mo2-N1-C8=346.72 N11-Mo2-N1-C24=138.94 C24-Mo2-N1-C8=207.78 N96-Mo2-N1-C8=194.56 N96-Mo2-N1-C24=346.78 N100-Mo2-N1-C8=274.05 N100-Mo2-N1-C24= 66.28 C4-N3-Mo2-N1=276.69 C4-N3-Mo2-N6=346.97 C4-N3-Mo2-N11= 61.02 C4-N3-Mo2-C24=248.03 C4-N3-Mo2-N96=156.41 C4-N3-Mo2-N100=253.77 C52-N3-Mo2-N1= 89.82 C52-N3-Mo2-N6=160.10 C52-N3-Mo2-N11=234.16 C52-N3-Mo2-C24= 61.16 C52-N3-Mo2-N96=329.55 C52-N3-Mo2-N100= 66.91 C5-C4-N3-Mo2= 37.49 C5-C4-N3-C52=223.36 H20-C4-N3-Mo2=157.26 H20-C4-N3-C52=343.13 H21-C4-N3-Mo2=276.57 H21-C4-N3-C52=102.44 N6-C5-C4-N3=310.75 N6-C5-C4-H20=189.29 N6-C5-C4-H21= 71.55 H22-C5-C4-N3= 68.46 H22-C5-C4-H20=307.00 H22-C5-C4-H21=189.26 H23-C5-C4-N3=187.69 H23-C5-C4-H20= 66.24 H23-C5-C4-H21=308.50 C5-N6-Mo2-N1= 86.97 C5-N6-Mo2-N3=345.60 C5-N6-Mo2-N11=247.45 C5-N6-Mo2-C24= 91.60 C5-N6-Mo2-N96=284.13 C5-N6-Mo2-N100=162.64 C7-N6-Mo2-N1=328.34 C7-N6-Mo2-N3=226.97 C7-N6-Mo2-N11=128.82 C7-N6-Mo2-C24=332.97 C7-N6-Mo2-N96=165.50 C7-N6-Mo2-N100= 44.01 C9-N6-Mo2-N1=206.89 C9-N6-Mo2-N3=105.52 C9-N6-Mo2-N11= 7.37 C9-N6-Mo2-C24=211.52 C9-N6-Mo2-N96= 44.05 C9-N6-Mo2-N100=282.56 Mo2-N6-C5-C4= 36.95 Mo2-N6-C5-H22=279.69 Mo2-N6-C5-H23=160.18 C7-N6-C5-C4=153.91 C7-N6-C5-H22= 36.65 C7-N6-C5-H23=277.14 C9-N6-C5-C4=277.69 C9-N6-C5-H22=160.43 C9-N6-C5-H23= 40.92 C8-C7-N6-Mo2= 40.76 C8-C7-N6-C5=286.07 C8-C7-N6-C9=161.96 H14-C7-N6-Mo2=282.85 H14-C7-N6-C5=168.16 H14-C7-N6-C9= 44.05 H15-C7-N6-Mo2=163.61 H15-C7-N6-C5= 48.92 H15-C7-N6-C9=284.81 C7-C8-N1-Mo2=358.72 C7-C8-N1-C24=209.11 H12-C8-N1-Mo2=118.34 H12-C8-N1-C24=328.74 H13-C8-N1-Mo2=237.56 H13-C8-N1-C24= 87.96 N1-C8-C7-N6=332.11 N1-C8-C7-H14= 89.40 N1-C8-C7-H15=209.31 H12-C8-C7-N6=211.70 H12-C8-C7-H14=328.99 H12-C8-C7-H15= 88.91 H13-C8-C7-N6= 93.34 H13-C8-C7-H14=210.63 H13-C8-C7-H15=330.55 C10-C9-N6-Mo2= 19.42 C10-C9-N6-C5=135.37 C10-C9-N6-C7=259.29 H18-C9-N6-Mo2=262.23 H18-C9-N6-C5= 18.18 H18-C9-N6-C7=142.10 H19-C9-N6-Mo2=141.95 H19-C9-N6-C5=257.90 H19-C9-N6-C7= 21.82 N11-C10-C9-N6=313.24 N11-C10-C9-H18= 71.13 N11-C10-C9-H19=190.66 H16-C10-C9-N6=190.72 H16-C10-C9-H18=308.62 H16-C10-C9-H19= 68.15 H17-C10-C9-N6= 71.36 H17-C10-C9-H18=189.26 H17-C10-C9-H19=308.79 CMA Distance (Angstroems) --------------------------- R(CMA): 3.1246 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 274 : : # shells 158 : : # electrons 293 : : 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 -163.4727582 -0.163473E+03 0.160E-04 0.24 0.0 T 2 -163.4727582 0.213612E-08 0.245E-04 0.24 40.7 T 3 -163.4727582 -0.254002E-08 0.776E-05 0.24 128.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8239351 -22.4204 ... ... ... ... 141 2.0000 -0.4483234 -12.1995 142 2.0000 -0.4440679 -12.0837 143 2.0000 -0.4420269 -12.0282 144 2.0000 -0.4334597 -11.7950 145 2.0000 -0.4143433 -11.2749 146 1.9982 -0.3915710 -10.6552 147 0.9923 -0.3795847 -10.3290 (HOMO) 148 0.0095 -0.3707564 -10.0888 (LUMO) 149 0.0000 -0.3648602 -9.9284 150 -0.3559487 -9.6859 151 -0.3370075 -9.1704 152 -0.3312259 -9.0131 ... ... ... 274 2.1218933 57.7397 ------------------------------------------------------------- HL-Gap 0.0088283 Eh 0.2402 eV Fermi-level -0.3803747 Eh -10.3505 eV SCC (total) 0 d, 0 h, 0 min, 0.113 sec SCC setup ... 0 min, 0.003 sec ( 2.289%) Dispersion ... 0 min, 0.003 sec ( 2.779%) classical contributions ... 0 min, 0.000 sec ( 0.193%) integral evaluation ... 0 min, 0.012 sec ( 10.782%) iterations ... 0 min, 0.042 sec ( 36.967%) molecular gradient ... 0 min, 0.051 sec ( 45.640%) printout ... 0 min, 0.001 sec ( 1.305%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.369326110114 Eh :: :: total w/o Gsasa/hb -161.328960171165 Eh :: :: gradient norm 0.000582571111 Eh/a0 :: :: HOMO-LUMO gap 0.240229024762 eV :: ::.................................................:: :: SCC energy -163.472758183236 Eh :: :: -> isotropic ES 0.349550019820 Eh :: :: -> anisotropic ES -0.016040621228 Eh :: :: -> anisotropic XC 0.113290511988 Eh :: :: -> dispersion -0.174056816893 Eh :: :: -> Gsolv -0.209778259493 Eh :: :: -> Gelec -0.169412320544 Eh :: :: -> Gsasa -0.044889818820 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.091727738750 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00058 estimated CPU time 65.96 min estimated wall time 5.50 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 20.70 24.33 32.25 35.29 46.15 46.56 eigval : 49.57 51.95 62.50 65.84 71.04 72.89 eigval : 83.04 85.85 87.49 103.73 104.89 115.79 eigval : 118.95 125.15 132.06 142.46 144.43 151.24 eigval : 154.46 161.76 162.91 166.48 178.19 185.59 eigval : 192.63 197.93 200.16 207.17 211.93 222.23 eigval : 224.89 226.29 232.52 241.14 246.46 257.45 eigval : 265.38 274.58 280.51 282.61 294.85 300.07 eigval : 303.97 311.95 323.00 330.95 365.35 370.56 eigval : 373.63 381.09 384.44 393.53 396.83 405.91 eigval : 410.23 418.77 423.73 438.57 441.95 449.59 eigval : 453.42 459.63 466.82 468.13 475.49 487.22 eigval : 491.59 501.01 501.72 506.75 509.73 518.84 eigval : 521.48 523.54 535.87 541.89 551.63 555.79 eigval : 558.52 566.83 574.28 582.12 588.85 589.90 eigval : 596.11 609.01 618.40 619.74 629.99 633.01 eigval : 648.56 662.89 727.23 730.71 739.00 746.25 eigval : 755.78 761.83 771.78 774.89 786.64 797.96 eigval : 802.80 808.33 816.82 828.91 829.51 830.80 eigval : 857.35 859.58 864.98 866.81 873.73 881.70 eigval : 885.02 888.22 890.51 893.44 898.18 902.52 eigval : 903.62 904.79 907.62 911.81 924.43 925.32 eigval : 937.17 950.50 963.81 972.68 986.16 1001.89 eigval : 1007.82 1013.16 1020.41 1024.34 1027.55 1046.18 eigval : 1048.10 1052.64 1058.26 1060.68 1063.17 1066.15 eigval : 1072.09 1072.92 1082.12 1086.41 1090.11 1091.29 eigval : 1098.26 1102.92 1109.56 1116.12 1120.52 1126.27 eigval : 1130.88 1132.05 1140.85 1154.31 1160.68 1172.13 eigval : 1183.90 1190.22 1197.12 1199.26 1201.97 1204.02 eigval : 1209.80 1210.80 1213.88 1215.21 1218.74 1223.60 eigval : 1225.78 1228.00 1232.28 1234.67 1238.19 1243.17 eigval : 1245.99 1255.01 1260.42 1272.42 1277.09 1287.46 eigval : 1292.61 1294.46 1295.13 1297.87 1299.91 1301.62 eigval : 1305.71 1310.74 1312.32 1315.64 1316.64 1317.29 eigval : 1320.67 1323.44 1331.21 1333.04 1334.46 1337.67 eigval : 1338.93 1339.70 1348.91 1352.50 1353.77 1362.39 eigval : 1374.03 1375.25 1377.15 1393.56 1412.44 1417.90 eigval : 1419.35 1430.19 1433.20 1441.66 1444.87 1445.21 eigval : 1449.71 1450.16 1452.04 1453.79 1457.66 1458.35 eigval : 1459.64 1464.41 1465.57 1469.65 1469.93 1470.38 eigval : 1478.02 1482.68 1484.50 1485.47 1520.63 1527.48 eigval : 1540.77 1559.90 1562.75 1573.70 1588.96 2106.86 eigval : 2721.63 2835.63 2836.95 2848.23 2857.79 2868.26 eigval : 2868.98 2895.91 2907.09 2911.64 2914.52 2914.85 eigval : 2927.82 2928.32 2947.03 2953.62 2957.48 2960.85 eigval : 2964.45 2966.96 2971.22 2974.42 2975.03 2976.24 eigval : 2978.69 2981.64 2989.40 3001.97 3015.83 3016.11 eigval : 3046.77 3050.82 3075.91 3078.71 3094.14 3094.57 eigval : 3097.68 3105.84 3109.46 3110.80 3114.17 3148.60 eigval : 3233.50 3324.10 3559.27 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8239350 -22.4204 ... ... ... ... 135 2.0000 -0.4791535 -13.0384 136 2.0000 -0.4768929 -12.9769 137 2.0000 -0.4762355 -12.9590 138 2.0000 -0.4717501 -12.8370 139 2.0000 -0.4690869 -12.7645 140 2.0000 -0.4555914 -12.3973 141 2.0000 -0.4483238 -12.1995 142 2.0000 -0.4440676 -12.0837 143 2.0000 -0.4420260 -12.0281 144 2.0000 -0.4334597 -11.7950 145 2.0000 -0.4143431 -11.2748 146 1.9982 -0.3915708 -10.6552 147 0.9923 -0.3795845 -10.3290 (HOMO) 148 0.0095 -0.3707563 -10.0888 (LUMO) 149 0.0000 -0.3648600 -9.9283 150 -0.3559485 -9.6859 151 -0.3370074 -9.1704 152 -0.3312260 -9.0131 153 -0.3245389 -8.8312 154 -0.3216056 -8.7513 155 -0.3031321 -8.2486 156 -0.3011290 -8.1941 157 -0.2927277 -7.9655 158 -0.2854386 -7.7672 ... ... ... 274 2.1218935 57.7397 ------------------------------------------------------------- HL-Gap 0.0088282 Eh 0.2402 eV Fermi-level -0.3803745 Eh -10.3505 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.259 26.709 7.676 2 42 Mo 5.949 0.531 362.057 39.135 3 7 N 2.674 -0.322 28.280 7.898 4 6 C 3.872 -0.002 20.578 6.450 5 6 C 3.813 -0.034 21.171 6.549 6 7 N 3.486 -0.095 23.088 7.137 7 6 C 3.793 -0.030 21.124 6.545 8 6 C 3.783 -0.003 20.652 6.474 9 6 C 3.784 -0.039 21.282 6.571 10 6 C 3.917 -0.019 20.846 6.489 11 7 N 2.677 -0.250 26.502 7.646 12 1 H 0.923 0.055 2.263 2.353 13 1 H 0.923 0.069 2.101 2.267 14 1 H 0.924 0.081 1.971 2.196 15 1 H 0.924 0.100 1.781 2.087 16 1 H 0.924 0.081 1.966 2.193 17 1 H 0.924 0.056 2.252 2.347 18 1 H 0.924 0.098 1.807 2.102 19 1 H 0.924 0.102 1.767 2.079 20 1 H 0.924 0.061 2.187 2.313 21 1 H 0.923 0.054 2.268 2.355 22 1 H 0.924 0.084 1.938 2.177 23 1 H 0.924 0.097 1.810 2.104 24 6 C 4.071 -0.022 20.885 6.491 25 6 C 3.799 -0.087 22.162 6.703 26 6 C 3.703 0.055 19.801 6.362 27 8 O 1.703 -0.311 19.195 5.915 28 6 C 2.876 0.285 22.191 7.722 29 7 N 1.833 -0.402 31.413 8.306 30 6 C 2.907 0.162 24.504 8.117 31 7 N 1.839 -0.363 30.310 8.159 32 6 C 2.996 0.141 24.928 8.190 33 6 C 2.926 -0.073 29.817 8.955 34 6 C 2.912 -0.075 29.877 8.963 35 6 C 2.898 0.046 26.961 8.513 36 7 N 1.834 -0.444 32.638 8.466 37 6 C 2.958 0.188 23.981 8.032 38 6 C 3.781 -0.004 20.680 6.478 39 6 C 3.797 -0.090 22.217 6.712 40 6 C 3.700 0.052 19.859 6.373 41 8 O 1.705 -0.249 18.127 5.748 42 6 C 2.863 0.282 22.246 7.731 43 7 N 1.833 -0.370 30.500 8.184 44 6 C 2.896 0.161 24.516 8.118 45 7 N 1.834 -0.383 30.868 8.233 46 6 C 2.987 0.101 25.748 8.324 47 6 C 2.923 -0.042 29.047 8.838 48 6 C 2.912 -0.037 28.920 8.818 49 6 C 2.909 0.061 26.626 8.461 50 7 N 1.836 -0.249 27.350 7.750 51 6 C 2.972 0.058 26.692 8.475 52 6 C 3.791 -0.000 20.592 6.462 53 6 C 3.797 -0.087 22.162 6.703 54 6 C 3.685 0.058 19.803 6.371 55 8 O 1.703 -0.323 19.406 5.948 56 6 C 2.873 0.290 22.105 7.707 57 7 N 1.832 -0.435 32.383 8.433 58 6 C 2.924 0.230 23.187 7.897 59 7 N 1.837 -0.428 32.169 8.405 60 6 C 3.000 0.154 24.644 8.143 61 6 C 2.927 -0.086 30.156 9.006 62 6 C 2.911 -0.077 29.922 8.970 63 6 C 2.906 0.054 26.787 8.486 64 7 N 1.836 -0.409 31.612 8.332 65 6 C 2.968 0.172 24.303 8.086 66 1 H 0.921 0.014 2.821 2.627 67 1 H 0.964 0.181 1.200 1.712 68 1 H 0.924 0.087 1.908 2.160 69 1 H 0.924 0.021 2.720 2.579 70 1 H 0.924 0.066 2.129 2.282 71 1 H 0.924 0.080 1.974 2.197 72 1 H 0.925 0.046 2.368 2.407 73 1 H 0.926 0.062 2.175 2.306 74 1 H 0.926 0.045 2.389 2.417 75 1 H 0.926 0.027 2.632 2.537 76 1 H 0.923 0.076 2.025 2.225 77 1 H 0.924 0.048 2.343 2.394 78 1 H 0.925 0.094 1.836 2.119 79 1 H 0.924 0.061 2.192 2.315 80 1 H 0.924 0.048 2.347 2.396 81 1 H 0.924 0.092 1.864 2.135 82 1 H 0.926 0.177 1.225 1.731 83 1 H 0.926 0.074 2.044 2.235 84 1 H 0.926 0.104 1.748 2.067 85 1 H 0.926 0.091 1.864 2.135 86 1 H 0.924 0.050 2.317 2.381 87 1 H 0.923 0.033 2.548 2.496 88 1 H 0.924 0.059 2.214 2.327 89 1 H 0.925 0.085 1.930 2.173 90 1 H 0.924 0.053 2.287 2.365 91 1 H 0.924 0.069 2.098 2.265 92 1 H 0.926 0.035 2.513 2.479 93 1 H 0.926 0.043 2.405 2.425 94 1 H 0.926 0.049 2.333 2.389 95 1 H 0.925 0.005 2.967 2.694 96 7 N 3.381 -0.568 35.462 8.845 97 1 H 0.862 0.346 0.591 1.204 98 1 H 0.860 0.323 0.649 1.262 99 1 H 0.860 0.291 0.739 1.347 100 7 N 1.838 0.016 21.664 6.898 101 7 N 1.035 -0.300 26.992 7.446 Mol. C6AA /au·bohr⁶ : 127205.434802 Mol. C8AA /au·bohr⁸ : 3339345.814759 Mol. α(0) /au : 557.199204 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 3.329 -- 24 C 1.036 8 C 1.008 2 Mo 0.960 2 42 Mo 6.720 -- 11 N 1.106 100 N 1.029 1 N 0.960 3 N 0.950 96 N 0.607 101 N 0.478 6 N 0.447 3 7 N 3.262 -- 52 C 1.034 4 C 1.009 2 Mo 0.950 4 6 C 3.985 -- 3 N 1.009 5 C 0.984 20 H 0.961 21 H 0.941 5 6 C 3.959 -- 4 C 0.984 6 N 0.962 23 H 0.960 22 H 0.951 6 7 N 3.503 -- 7 C 0.974 9 C 0.970 5 C 0.962 2 Mo 0.447 7 6 C 3.964 -- 8 C 0.982 6 N 0.974 15 H 0.960 14 H 0.956 8 6 C 3.984 -- 1 N 1.008 7 C 0.982 12 H 0.954 13 H 0.947 9 6 C 3.958 -- 6 N 0.970 10 C 0.970 19 H 0.959 18 H 0.954 10 6 C 3.984 -- 11 N 1.013 9 C 0.970 16 H 0.960 17 H 0.941 11 7 N 3.346 -- 2 Mo 1.106 38 C 1.016 10 C 1.013 12 1 H 0.996 -- 8 C 0.954 13 1 H 0.994 -- 8 C 0.947 14 1 H 0.993 -- 7 C 0.956 15 1 H 0.989 -- 7 C 0.960 16 1 H 0.993 -- 10 C 0.960 17 1 H 0.996 -- 10 C 0.941 18 1 H 0.990 -- 9 C 0.954 19 1 H 0.989 -- 9 C 0.959 20 1 H 0.995 -- 4 C 0.961 21 1 H 0.996 -- 4 C 0.941 22 1 H 0.992 -- 5 C 0.951 23 1 H 0.990 -- 5 C 0.960 24 6 C 3.980 -- 1 N 1.036 25 C 0.976 66 H 0.938 67 H 0.853 25 6 C 3.989 -- 26 C 0.997 69 H 0.977 24 C 0.976 68 H 0.965 26 6 C 3.918 -- 25 C 0.997 70 H 0.967 71 H 0.955 27 O 0.935 27 8 O 2.190 -- 28 C 1.044 26 C 0.935 28 6 C 3.834 -- 29 N 1.349 37 C 1.232 27 O 1.044 29 7 N 2.961 -- 30 C 1.364 28 C 1.349 30 6 C 3.946 -- 31 N 1.488 29 N 1.364 72 H 0.954 31 7 N 2.959 -- 30 C 1.488 32 C 1.245 32 6 C 3.971 -- 33 C 1.310 31 N 1.245 37 C 1.223 33 6 C 3.877 -- 34 C 1.426 32 C 1.310 73 H 0.966 34 6 C 3.956 -- 33 C 1.426 35 C 1.408 74 H 0.969 35 6 C 3.942 -- 34 C 1.408 36 N 1.399 75 H 0.955 36 7 N 2.940 -- 35 C 1.399 37 C 1.248 37 6 C 3.954 -- 36 N 1.248 28 C 1.232 32 C 1.223 38 6 C 3.984 -- 11 N 1.016 39 C 0.974 76 H 0.954 77 H 0.934 39 6 C 3.979 -- 40 C 0.993 38 C 0.974 78 H 0.974 79 H 0.967 40 6 C 3.910 -- 39 C 0.993 81 H 0.968 80 H 0.959 41 O 0.932 41 8 O 2.324 -- 42 C 1.165 40 C 0.932 42 6 C 3.927 -- 43 N 1.415 41 O 1.165 51 C 1.148 43 7 N 3.057 -- 42 C 1.415 44 C 1.286 44 6 C 3.916 -- 45 N 1.547 43 N 1.286 82 H 0.905 45 7 N 3.015 -- 44 C 1.547 46 C 1.226 46 6 C 3.975 -- 47 C 1.283 51 C 1.263 45 N 1.226 47 6 C 3.980 -- 48 C 1.544 46 C 1.283 83 H 0.964 50 N 0.104 48 6 C 3.976 -- 47 C 1.544 49 C 1.318 84 H 0.960 49 6 C 3.965 -- 50 N 1.525 48 C 1.318 85 H 0.957 50 7 N 3.055 -- 49 C 1.525 51 C 1.314 47 C 0.104 51 6 C 3.983 -- 50 N 1.314 46 C 1.263 42 C 1.148 52 6 C 3.987 -- 3 N 1.034 53 C 0.971 87 H 0.957 86 H 0.939 53 6 C 3.981 -- 54 C 1.002 89 H 0.972 52 C 0.971 88 H 0.964 54 6 C 3.910 -- 53 C 1.002 90 H 0.968 91 H 0.964 55 O 0.925 55 8 O 2.211 -- 56 C 1.068 54 C 0.925 56 6 C 3.837 -- 57 N 1.381 65 C 1.186 55 O 1.068 57 7 N 2.994 -- 56 C 1.381 58 C 1.332 58 6 C 3.930 -- 59 N 1.470 57 N 1.332 92 H 0.954 59 7 N 2.945 -- 58 C 1.470 60 C 1.232 60 6 C 3.970 -- 61 C 1.302 65 C 1.240 59 N 1.232 61 6 C 3.884 -- 62 C 1.421 60 C 1.302 93 H 0.968 62 6 C 3.942 -- 61 C 1.421 63 C 1.419 94 H 0.968 63 6 C 3.926 -- 62 C 1.419 64 N 1.400 95 H 0.960 64 7 N 2.896 -- 63 C 1.400 65 C 1.286 65 6 C 3.970 -- 64 N 1.286 60 C 1.240 56 C 1.186 66 1 H 0.999 -- 24 C 0.938 67 1 H 0.967 -- 24 C 0.853 68 1 H 0.991 -- 25 C 0.965 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.995 -- 26 C 0.967 71 1 H 0.993 -- 26 C 0.955 72 1 H 0.997 -- 30 C 0.954 73 1 H 0.995 -- 33 C 0.966 74 1 H 0.997 -- 34 C 0.969 75 1 H 0.999 -- 35 C 0.955 76 1 H 0.990 -- 38 C 0.954 77 1 H 0.997 -- 38 C 0.934 78 1 H 0.991 -- 39 C 0.974 79 1 H 0.996 -- 39 C 0.967 80 1 H 0.997 -- 40 C 0.959 81 1 H 0.991 -- 40 C 0.968 82 1 H 0.968 -- 44 C 0.905 83 1 H 0.994 -- 47 C 0.964 84 1 H 0.989 -- 48 C 0.960 85 1 H 0.991 -- 49 C 0.957 86 1 H 0.997 -- 52 C 0.939 87 1 H 0.998 -- 52 C 0.957 88 1 H 0.996 -- 53 C 0.964 89 1 H 0.992 -- 53 C 0.972 90 1 H 0.997 -- 54 C 0.968 91 1 H 0.991 -- 54 C 0.964 92 1 H 0.998 -- 58 C 0.954 93 1 H 0.997 -- 61 C 0.968 94 1 H 0.997 -- 62 C 0.968 95 1 H 0.999 -- 63 C 0.960 96 7 N 3.300 -- 99 H 0.863 98 H 0.816 97 H 0.810 2 Mo 0.607 97 1 H 0.879 -- 96 N 0.810 98 1 H 0.895 -- 96 N 0.816 99 1 H 0.914 -- 96 N 0.863 100 7 N 3.515 -- 101 N 2.324 2 Mo 1.029 101 7 N 2.937 -- 100 N 2.324 2 Mo 0.478 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.377 1.632 5.555 full: 7.350 1.304 4.552 22.223 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -245.726 -2.288 46.820 17.241 53.648 198.906 q+dip: -224.332 0.745 38.690 21.600 49.745 185.641 full: -224.635 5.665 44.627 20.564 49.685 180.008 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 845.8090808 center of mass at/Å : -5.3326820 0.7978333 3.0821732 moments of inertia/u·Å² : 0.8061603E+04 0.9046774E+04 0.1290552E+05 rotational constants/cm⁻¹ : 0.2091102E-02 0.1863386E-02 0.1306234E-02 * 105 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9587528 2 42 Mo 3 7 N 1.9530722 3 7 N 4 6 C 1.4510666 4 6 C 5 6 C 1.5333116 5 6 C 6 7 N 1.4731557 6 7 N 7 6 C 1.4689495 1 7 N 8 6 C 1.4392628 7 6 C 8 6 C 1.5386573 6 7 N 9 6 C 1.4718598 9 6 C 10 6 C 1.5399272 2 42 Mo 11 7 N 1.9638178 (max) 10 6 C 11 7 N 1.4455160 8 6 C 12 1 H 1.1015878 8 6 C 13 1 H 1.1012168 7 6 C 14 1 H 1.0936351 7 6 C 15 1 H 1.0971700 10 6 C 16 1 H 1.0942235 10 6 C 17 1 H 1.0970543 9 6 C 18 1 H 1.0927208 9 6 C 19 1 H 1.0935354 4 6 C 20 1 H 1.0969928 4 6 C 21 1 H 1.1005645 5 6 C 22 1 H 1.0924833 5 6 C 23 1 H 1.0958048 1 7 N 24 6 C 1.4226958 24 6 C 25 6 C 1.5386902 25 6 C 26 6 C 1.5314094 26 6 C 27 8 O 1.4292688 27 8 O 28 6 C 1.3617132 28 6 C 29 7 N 1.3274716 29 7 N 30 6 C 1.3230972 30 6 C 31 7 N 1.3033946 31 7 N 32 6 C 1.3509416 32 6 C 33 6 C 1.3985849 33 6 C 34 6 C 1.3858925 34 6 C 35 6 C 1.3849799 35 6 C 36 7 N 1.3335690 28 6 C 37 6 C 1.4087143 32 6 C 37 6 C 1.4168983 36 7 N 37 6 C 1.3550132 11 7 N 38 6 C 1.4442285 39 6 C 40 6 C 1.5350219 40 6 C 41 8 O 1.4306111 41 8 O 42 6 C 1.3226857 42 6 C 43 7 N 1.3139530 43 7 N 44 6 C 1.3407890 44 6 C 45 7 N 1.2963040 45 7 N 46 6 C 1.3617367 46 6 C 47 6 C 1.4087560 47 6 C 48 6 C 1.3717558 48 6 C 49 6 C 1.4059676 49 6 C 50 7 N 1.3089486 42 6 C 51 6 C 1.4332222 46 6 C 51 6 C 1.4141926 50 7 N 51 6 C 1.3391755 3 7 N 52 6 C 1.4371216 53 6 C 54 6 C 1.5275148 54 6 C 55 8 O 1.4349201 55 8 O 56 6 C 1.3560760 56 6 C 57 7 N 1.3176849 57 7 N 58 6 C 1.3269643 58 6 C 59 7 N 1.3039980 59 7 N 60 6 C 1.3537765 60 6 C 61 6 C 1.4016156 61 6 C 62 6 C 1.3881817 62 6 C 63 6 C 1.3833613 63 6 C 64 7 N 1.3314228 56 6 C 65 6 C 1.4169932 60 6 C 65 6 C 1.4102782 64 7 N 65 6 C 1.3441749 24 6 C 66 1 H 1.1118345 24 6 C 67 1 H 1.1025247 25 6 C 68 1 H 1.0903209 25 6 C 69 1 H 1.0940277 26 6 C 70 1 H 1.0928767 26 6 C 71 1 H 1.0925254 30 6 C 72 1 H 1.0827085 33 6 C 73 1 H 1.0777380 34 6 C 74 1 H 1.0786533 35 6 C 75 1 H 1.0796229 38 6 C 76 1 H 1.0995950 38 6 C 77 1 H 1.0964447 39 6 C 78 1 H 1.0888121 39 6 C 79 1 H 1.0924219 40 6 C 80 1 H 1.0970795 40 6 C 81 1 H 1.0916733 44 6 C 82 1 H 1.0745207 47 6 C 83 1 H 1.0791741 48 6 C 84 1 H 1.0781275 49 6 C 85 1 H 1.0810297 52 6 C 86 1 H 1.0920992 52 6 C 87 1 H 1.1018816 53 6 C 88 1 H 1.0927857 53 6 C 89 1 H 1.0885114 54 6 C 90 1 H 1.0927377 54 6 C 91 1 H 1.0955300 58 6 C 92 1 H 1.0790691 61 6 C 93 1 H 1.0784720 62 6 C 94 1 H 1.0785431 63 6 C 95 1 H 1.0829056 96 7 N 97 1 H 1.0209810 96 7 N 98 1 H 1.0242967 96 7 N 99 1 H 1.0067702 (min) 2 42 Mo 100 7 N 1.8598631 100 7 N 101 7 N 1.1364956 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0909818 1.1118345 1.0745207 6 C 6 C 22 1.4442694 1.5399272 1.3717558 1 H 7 N 3 1.0173493 1.0242967 1.0067702 6 C 7 N 27 1.3698619 1.4731557 1.2963040 7 N 7 N 1 1.1364956 1.1364956 1.1364956 6 C 8 O 6 1.3892125 1.4349201 1.3226857 7 N 42 Mo 4 1.9338765 1.9638178 1.8598631 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 20.70 24.33 32.25 35.29 46.15 46.56 eigval : 49.57 51.95 62.50 65.84 71.04 72.89 eigval : 83.04 85.85 87.49 103.73 104.89 115.79 eigval : 118.95 125.15 132.06 142.46 144.43 151.24 eigval : 154.46 161.76 162.91 166.48 178.19 185.59 eigval : 192.63 197.93 200.16 207.17 211.93 222.23 eigval : 224.89 226.29 232.52 241.14 246.46 257.45 eigval : 265.38 274.58 280.51 282.61 294.85 300.07 eigval : 303.97 311.95 323.00 330.95 365.35 370.56 eigval : 373.63 381.09 384.44 393.53 396.83 405.91 eigval : 410.23 418.77 423.73 438.57 441.95 449.59 eigval : 453.42 459.63 466.82 468.13 475.49 487.22 eigval : 491.59 501.01 501.72 506.75 509.73 518.84 eigval : 521.48 523.54 535.87 541.89 551.63 555.79 eigval : 558.52 566.83 574.28 582.12 588.85 589.90 eigval : 596.11 609.01 618.40 619.74 629.99 633.01 eigval : 648.56 662.89 727.23 730.71 739.00 746.25 eigval : 755.78 761.83 771.78 774.89 786.64 797.96 eigval : 802.80 808.33 816.82 828.91 829.51 830.80 eigval : 857.35 859.58 864.98 866.81 873.73 881.70 eigval : 885.02 888.22 890.51 893.44 898.18 902.52 eigval : 903.62 904.79 907.62 911.81 924.43 925.32 eigval : 937.17 950.50 963.81 972.68 986.16 1001.89 eigval : 1007.82 1013.16 1020.41 1024.34 1027.55 1046.18 eigval : 1048.10 1052.64 1058.26 1060.68 1063.17 1066.15 eigval : 1072.09 1072.92 1082.12 1086.41 1090.11 1091.29 eigval : 1098.26 1102.92 1109.56 1116.12 1120.52 1126.27 eigval : 1130.88 1132.05 1140.85 1154.31 1160.68 1172.13 eigval : 1183.90 1190.22 1197.12 1199.26 1201.97 1204.02 eigval : 1209.80 1210.80 1213.88 1215.21 1218.74 1223.60 eigval : 1225.78 1228.00 1232.28 1234.67 1238.19 1243.17 eigval : 1245.99 1255.01 1260.42 1272.42 1277.09 1287.46 eigval : 1292.61 1294.46 1295.13 1297.87 1299.91 1301.62 eigval : 1305.71 1310.74 1312.32 1315.64 1316.64 1317.29 eigval : 1320.67 1323.44 1331.21 1333.04 1334.46 1337.67 eigval : 1338.93 1339.70 1348.91 1352.50 1353.77 1362.39 eigval : 1374.03 1375.25 1377.15 1393.56 1412.44 1417.90 eigval : 1419.35 1430.19 1433.20 1441.66 1444.87 1445.21 eigval : 1449.71 1450.16 1452.04 1453.79 1457.66 1458.35 eigval : 1459.64 1464.41 1465.57 1469.65 1469.93 1470.38 eigval : 1478.02 1482.68 1484.50 1485.47 1520.63 1527.48 eigval : 1540.77 1559.90 1562.75 1573.70 1588.96 2106.86 eigval : 2721.63 2835.63 2836.95 2848.23 2857.79 2868.26 eigval : 2868.98 2895.91 2907.09 2911.64 2914.52 2914.85 eigval : 2927.82 2928.32 2947.03 2953.62 2957.48 2960.85 eigval : 2964.45 2966.96 2971.22 2974.42 2975.03 2976.24 eigval : 2978.69 2981.64 2989.40 3001.97 3015.83 3016.11 eigval : 3046.77 3050.82 3075.91 3078.71 3094.14 3094.57 eigval : 3097.68 3105.84 3109.46 3110.80 3114.17 3148.60 eigval : 3233.50 3324.10 3559.27 reduced masses (amu) 1: 23.44 2: 20.02 3: 16.47 4: 20.39 5: 14.29 6: 14.63 7: 11.93 8: 13.55 9: 11.74 10: 13.04 11: 12.26 12: 14.07 13: 13.96 14: 14.46 15: 13.10 16: 15.82 17: 16.77 18: 14.78 19: 15.67 20: 19.32 21: 12.26 22: 17.72 23: 16.38 24: 14.45 25: 13.75 26: 12.04 27: 15.87 28: 14.76 29: 11.60 30: 11.98 31: 11.26 32: 11.81 33: 11.69 34: 12.23 35: 13.27 36: 11.80 37: 12.13 38: 18.47 39: 12.39 40: 12.54 41: 13.92 42: 12.81 43: 15.16 44: 11.70 45: 13.46 46: 13.99 47: 11.81 48: 14.23 49: 14.78 50: 15.54 51: 14.29 52: 13.34 53: 11.31 54: 17.91 55: 19.40 56: 12.81 57: 9.86 58: 11.68 59: 15.75 60: 13.11 61: 11.96 62: 13.69 63: 11.24 64: 14.03 65: 10.67 66: 12.33 67: 10.32 68: 11.57 69: 10.36 70: 10.73 71: 10.35 72: 10.45 73: 6.58 74: 11.25 75: 11.56 76: 12.24 77: 11.10 78: 11.02 79: 14.10 80: 13.16 81: 12.43 82: 12.30 83: 17.08 84: 14.77 85: 13.43 86: 14.85 87: 13.29 88: 19.00 89: 14.50 90: 12.19 91: 14.42 92: 12.52 93: 7.84 94: 11.23 95: 11.82 96: 12.06 97: 9.53 98: 10.87 99: 11.92 100: 11.67 101: 10.80 102: 11.49 103: 5.00 104: 10.62 105: 11.88 106: 11.48 107: 11.48 108: 10.17 109: 11.25 110: 12.13 111: 4.58 112: 4.11 113: 6.63 114: 4.13 115: 7.23 116: 6.45 117: 6.27 118: 11.66 119: 11.66 120: 11.70 121: 5.35 122: 6.54 123: 3.71 124: 3.88 125: 4.88 126: 7.39 127: 4.72 128: 4.23 129: 3.79 130: 4.43 131: 10.85 132: 8.19 133: 11.37 134: 9.67 135: 8.50 136: 4.42 137: 8.55 138: 3.67 139: 9.21 140: 8.86 141: 9.14 142: 9.14 143: 10.86 144: 9.50 145: 9.11 146: 8.18 147: 6.84 148: 8.62 149: 8.05 150: 8.18 151: 7.89 152: 7.25 153: 8.44 154: 8.89 155: 8.84 156: 8.68 157: 8.55 158: 9.10 159: 8.79 160: 7.42 161: 6.96 162: 7.29 163: 8.12 164: 9.31 165: 9.01 166: 6.93 167: 8.48 168: 4.75 169: 4.92 170: 5.16 171: 6.84 172: 5.94 173: 8.89 174: 3.88 175: 4.52 176: 4.38 177: 5.91 178: 6.65 179: 6.33 180: 5.62 181: 5.27 182: 5.68 183: 6.12 184: 4.69 185: 5.85 186: 7.05 187: 6.16 188: 7.40 189: 6.30 190: 5.28 191: 4.67 192: 6.14 193: 5.46 194: 6.06 195: 4.47 196: 4.20 197: 2.62 198: 3.78 199: 10.68 200: 4.05 201: 4.11 202: 4.44 203: 4.33 204: 4.74 205: 5.74 206: 7.79 207: 4.35 208: 7.78 209: 4.11 210: 3.87 211: 4.02 212: 8.15 213: 6.02 214: 8.72 215: 4.26 216: 11.80 217: 5.98 218: 4.67 219: 9.07 220: 7.85 221: 3.71 222: 8.88 223: 5.39 224: 8.77 225: 11.63 226: 11.39 227: 10.75 228: 3.58 229: 10.24 230: 2.69 231: 9.69 232: 1.93 233: 2.35 234: 3.08 235: 4.28 236: 1.97 237: 6.50 238: 2.72 239: 9.75 240: 2.25 241: 3.84 242: 4.93 243: 2.14 244: 6.53 245: 3.18 246: 8.99 247: 4.14 248: 9.25 249: 5.64 250: 1.85 251: 11.79 252: 11.21 253: 11.66 254: 11.89 255: 12.08 256: 11.99 257: 12.21 258: 13.99 259: 1.68 260: 1.94 261: 1.74 262: 1.78 263: 1.72 264: 1.46 265: 1.75 266: 1.75 267: 1.70 268: 1.64 269: 1.71 270: 1.74 271: 1.74 272: 1.77 273: 1.68 274: 1.77 275: 1.76 276: 1.73 277: 1.68 278: 1.61 279: 1.75 280: 1.80 281: 1.80 282: 1.74 283: 1.77 284: 1.73 285: 1.76 286: 1.72 287: 1.73 288: 1.74 289: 1.77 290: 1.78 291: 1.79 292: 1.81 293: 1.78 294: 1.80 295: 1.81 296: 1.88 297: 1.80 298: 1.90 299: 1.88 300: 1.84 301: 1.98 302: 1.73 303: 1.72 IR intensities (km·mol⁻¹) 1: 4.99 2: 0.76 3: 1.38 4: 0.43 5: 7.76 6: 12.14 7: 2.43 8: 3.07 9: 11.64 10: 14.68 11: 1.91 12: 1.38 13: 1.65 14: 1.54 15: 0.14 16: 2.18 17: 6.79 18: 3.01 19: 5.88 20: 17.05 21: 8.67 22: 10.02 23: 7.14 24: 1.43 25: 8.16 26: 1.06 27: 3.10 28: 12.25 29: 0.40 30: 8.45 31: 13.28 32: 23.61 33: 0.68 34: 0.35 35: 6.30 36: 3.36 37: 17.07 38: 20.98 39: 0.64 40:104.90 41: 22.16 42: 17.94 43: 4.81 44: 4.24 45: 10.93 46: 43.76 47: 3.54 48: 33.96 49: 7.51 50: 25.92 51: 9.54 52: 8.13 53: 43.99 54: 8.36 55: 14.41 56: 22.53 57: 11.94 58: 9.39 59: 5.65 60: 13.37 61: 12.77 62: 36.14 63: 6.02 64: 4.54 65: 2.12 66: 4.98 67: 11.82 68: 33.78 69: 19.85 70: 7.09 71: 13.96 72: 37.90 73:204.43 74: 13.38 75: 11.14 76: 16.81 77: 10.06 78: 60.12 79: 5.93 80: 3.24 81: 19.16 82: 22.01 83: 6.62 84: 13.76 85: 0.82 86: 2.63 87: 37.22 88: 11.82 89: 14.78 90: 9.04 91:116.94 92: 10.16 93:141.46 94: 0.33 95: 23.75 96: 19.53 97: 27.59 98: 32.22 99: 21.14 100: 18.58 101: 74.13 102: 21.87 103:185.62 104:106.97 105: 27.33 106: 92.30 107: 33.95 108: 47.87 109:133.03 110: 10.77 111: 17.07 112: 35.81 113: 16.57 114: 39.53 115: 14.01 116: 28.42 117: 16.22 118: 7.79 119: 0.70 120: 29.06 121: 3.72 122: 11.40 123: 6.77 124: 16.00 125: 6.12 126: 34.33 127:131.02 128: 10.99 129: 2.10 130: 65.95 131: 16.78 132: 43.82 133: 52.84 134: 10.00 135: 8.08 136: 2.31 137: 68.96 138: 2.91 139: 7.71 140: 4.78 141: 6.49 142: 37.46 143: 13.24 144: 38.72 145: 1.74 146: 1.27 147: 3.36 148: 42.21 149: 60.43 150: 6.56 151: 3.27 152: 15.00 153: 14.97 154: 61.11 155: 14.39 156: 54.55 157:139.13 158:233.98 159:140.49 160: 41.36 161: 64.24 162:193.38 163:105.54 164:290.95 165:269.21 166: 25.14 167: 9.36 168: 15.58 169: 42.67 170: 29.70 171:103.35 172: 18.40 173: 7.33 174: 1.99 175: 21.63 176: 82.05 177: 76.88 178: 29.25 179: 92.89 180: 6.79 181: 80.45 182: 6.25 183:151.55 184: 13.17 185: 26.15 186:127.24 187: 1.58 188: 21.96 189: 6.92 190: 36.60 191:390.41 192: 26.75 193: 24.61 194:274.72 195: 45.89 196: 98.14 197: 19.15 198: 79.81 199: 59.87 200: 30.79 201: 12.05 202: 8.96 203: 52.55 204:108.07 205: 64.70 206:172.19 207: 6.97 208: 92.44 209: 14.77 210: 15.96 211: 19.08 212: 32.72 213: 59.00 214: 21.78 215: 7.62 216: 19.82 217:112.23 218: 15.22 219:184.74 220:285.64 221:160.52 222:306.04 223: 35.08 224: 72.34 225:290.35 226:210.17 227:101.19 228: 15.59 229:154.53 230: 50.01 231:243.87 232: 18.38 233: 40.40 234: 49.83 235: 25.93 236: 9.31 237: 46.17 238: 23.94 239:172.35 240: 22.36 241:181.52 242: 55.08 243: 12.21 244:172.67 245: 11.34 246:134.37 247: 89.86 248:761.61 249: 88.57 250: 4.88 251:336.36 252:231.96 253: 59.76 254:109.42 255: 94.90 256:291.90 257:227.08 258:973.79 259:127.60 260: 2.15 261:130.90 262: 28.12 263: 22.52 264: 76.50 265: 45.47 266: 25.50 267: 44.88 268: 59.35 269: 89.69 270: 9.38 271: 26.61 272: 77.67 273: 14.63 274: 26.41 275: 70.01 276: 10.26 277: 10.34 278: 45.91 279: 2.51 280: 32.33 281: 3.29 282: 37.80 283: 1.80 284: 55.73 285: 40.80 286: 31.32 287: 7.93 288: 38.05 289: 77.01 290: 53.41 291: 39.02 292: 54.56 293: 21.34 294: 30.75 295: 19.05 296: 44.49 297: 17.87 298: 46.29 299: 35.67 300:100.39 301:321.83 302:341.56 303:488.90 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: 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0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 297 : : # 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 20.70 -1.95748 ( 2.86%) -1.31771 ( 97.14%) -1.33598 2 24.33 -1.86203 ( 5.31%) -1.26994 ( 94.69%) -1.30136 3 32.25 -1.69518 ( 14.76%) -1.18639 ( 85.24%) -1.26150 4 35.29 -1.64203 ( 19.88%) -1.15976 ( 80.12%) -1.25564 5 46.15 -1.48361 ( 42.05%) -1.08030 ( 57.95%) -1.24988 6 46.56 -1.47829 ( 42.93%) -1.07763 ( 57.07%) -1.24963 7 49.57 -1.44136 ( 49.14%) -1.05908 ( 50.86%) -1.24694 8 51.95 -1.41374 ( 53.82%) -1.04521 ( 46.18%) -1.24355 9 62.50 -1.30489 ( 70.94%) -0.99043 ( 29.06%) -1.21352 10 65.84 -1.27430 ( 75.04%) -0.97502 ( 24.96%) -1.19960 11 71.04 -1.22969 ( 80.29%) -0.95251 ( 19.71%) -1.17507 12 72.89 -1.21459 ( 81.87%) -0.94488 ( 18.13%) -1.16570 13 83.04 -1.13828 ( 88.38%) -0.90628 ( 11.62%) -1.11132 14 85.85 -1.11878 ( 89.68%) -0.89639 ( 10.32%) -1.09584 15 87.49 -1.10773 ( 90.36%) -0.89079 ( 9.64%) -1.08682 16 103.73 -1.00866 ( 94.88%) -0.84037 ( 5.12%) -1.00004 17 104.89 -1.00217 ( 95.09%) -0.83706 ( 4.91%) -0.99407 18 115.79 -0.94496 ( 96.64%) -0.80777 ( 3.36%) -0.94035 19 118.95 -0.92942 ( 96.97%) -0.79979 ( 3.03%) -0.92550 20 125.15 -0.90017 ( 97.52%) -0.78474 ( 2.48%) -0.89730 21 132.06 -0.86934 ( 97.99%) -0.76882 ( 2.01%) -0.86731 22 142.46 -0.82603 ( 98.51%) -0.74636 ( 1.49%) -0.82484 23 144.43 -0.81821 ( 98.58%) -0.74230 ( 1.42%) -0.81714 24 151.24 -0.79207 ( 98.82%) -0.72866 ( 1.18%) -0.79132 25 154.46 -0.78013 ( 98.91%) -0.72241 ( 1.09%) -0.77950 26 161.76 -0.75405 ( 99.10%) -0.70873 ( 0.90%) -0.75364 27 162.91 -0.75005 ( 99.12%) -0.70663 ( 0.88%) -0.74967 28 166.48 -0.73786 ( 99.19%) -0.70021 ( 0.81%) -0.73756 29 178.19 -0.69986 ( 99.38%) -0.68008 ( 0.62%) -0.69974 30 185.59 -0.67724 ( 99.48%) -0.66803 ( 0.52%) -0.67719 31 192.63 -0.65663 ( 99.55%) -0.65699 ( 0.45%) -0.65664 32 197.93 -0.64170 ( 99.59%) -0.64896 ( 0.41%) -0.64173 33 200.16 -0.63554 ( 99.61%) -0.64563 ( 0.39%) -0.63558 34 207.17 -0.61671 ( 99.66%) -0.63543 ( 0.34%) -0.61677 35 211.93 -0.60434 ( 99.69%) -0.62870 ( 0.31%) -0.60441 36 222.23 -0.57867 ( 99.74%) -0.61465 ( 0.26%) -0.57876 37 224.89 -0.57226 ( 99.76%) -0.61112 ( 0.24%) -0.57235 38 226.29 -0.56892 ( 99.76%) -0.60928 ( 0.24%) -0.56902 39 232.52 -0.55438 ( 99.79%) -0.60124 ( 0.21%) -0.55448 40 241.14 -0.53502 ( 99.82%) -0.59046 ( 0.18%) -0.53512 41 246.46 -0.52348 ( 99.83%) -0.58399 ( 0.17%) -0.52358 42 257.45 -0.50060 ( 99.86%) -0.57107 ( 0.14%) -0.50070 43 265.38 -0.48481 ( 99.87%) -0.56207 ( 0.13%) -0.48491 44 274.58 -0.46726 ( 99.89%) -0.55198 ( 0.11%) -0.46735 45 280.51 -0.45633 ( 99.90%) -0.54565 ( 0.10%) -0.45642 46 282.61 -0.45254 ( 99.90%) -0.54345 ( 0.10%) -0.45263 47 294.85 -0.43112 ( 99.92%) -0.53089 ( 0.08%) -0.43120 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.276E+21 29813.878 188.992 182.793 ROT 0.741E+08 888.752 2.981 38.992 INT 0.205E+29 30702.630 191.973 221.785 TR 0.238E+29 1481.254 4.968 46.061 TOT 32183.8839 196.9411 267.8464 1120.6692 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.512883E-01 0.845094E+00 0.127262E+00 0.717832E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -160.651494331710 Eh :: ::.................................................:: :: total energy -161.369326111556 Eh :: :: zero point energy 0.793805947509 Eh :: :: G(RRHO) w/o ZPVE -0.075974167664 Eh :: :: G(RRHO) contrib. 0.717831779846 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -161.369326111556 Eh | | TOTAL ENTHALPY -160.524231880357 Eh | | TOTAL FREE ENERGY -160.651494331710 Eh | | GRADIENT NORM 0.000582311349 Eh/α | | HOMO-LUMO GAP 0.240226973618 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:10.362 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 38.063 sec * cpu-time: 0 d, 0 h, 7 min, 28.139 sec * ratio c/w: 11.774 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.359 sec * cpu-time: 0 d, 0 h, 0 min, 4.238 sec * ratio c/w: 11.812 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.629 sec * cpu-time: 0 d, 0 h, 1 min, 54.899 sec * ratio c/w: 11.932 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 27.781 sec * cpu-time: 0 d, 0 h, 5 min, 26.266 sec * ratio c/w: 11.744 speedup