----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:42:59.123 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111111112111111111111111111111111111111111111111111111111111 1111111111122 # atoms in fragment 1/2: 82 3 fragment masses (1/2) : 526.67 16.02 CMA distance (Bohr) : 3.180 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 190 : : # atomic orbitals 189 : : # shells 119 : : # electrons 190 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -102.1575158 -0.102158E+03 0.797E-05 2.38 0.0 T 2 -102.1575158 0.140872E-09 0.110E-04 2.38 98.9 T 3 -102.1575158 -0.201396E-09 0.374E-05 2.38 290.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7122677 -19.3818 ... ... ... ... 89 2.0000 -0.4164154 -11.3312 90 2.0000 -0.4065415 -11.0626 91 2.0000 -0.4019908 -10.9387 92 2.0000 -0.3990314 -10.8582 93 2.0000 -0.3900603 -10.6141 94 2.0000 -0.3875897 -10.5469 95 2.0000 -0.3756723 -10.2226 (HOMO) 96 -0.2883852 -7.8474 (LUMO) 97 -0.2779438 -7.5632 98 -0.2266024 -6.1662 99 -0.2159093 -5.8752 100 -0.2145412 -5.8380 ... ... ... 189 1.7472091 47.5440 ------------------------------------------------------------- HL-Gap 0.0872871 Eh 2.3752 eV Fermi-level -0.3320287 Eh -9.0350 eV SCC (total) 0 d, 0 h, 0 min, 0.056 sec SCC setup ... 0 min, 0.002 sec ( 3.990%) Dispersion ... 0 min, 0.001 sec ( 2.271%) classical contributions ... 0 min, 0.000 sec ( 0.375%) integral evaluation ... 0 min, 0.009 sec ( 15.109%) iterations ... 0 min, 0.016 sec ( 28.802%) molecular gradient ... 0 min, 0.027 sec ( 48.193%) printout ... 0 min, 0.001 sec ( 1.225%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -100.812732625337 Eh :: :: total w/o Gsasa/hb -100.784894593855 Eh :: :: gradient norm 0.075013267201 Eh/a0 :: :: HOMO-LUMO gap 2.375202317344 eV :: ::.................................................:: :: SCC energy -102.157515782966 Eh :: :: -> isotropic ES 0.123237894659 Eh :: :: -> anisotropic ES 0.020974776422 Eh :: :: -> anisotropic XC 0.069866125533 Eh :: :: -> dispersion -0.108289366764 Eh :: :: -> Gsolv -0.070202943642 Eh :: :: -> Gelec -0.042364912160 Eh :: :: -> Gsasa -0.032361911354 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.338657175292 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000563667 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 255 : : ANC micro-cycles 20 : : degrees of freedom 249 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0092689141171850E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010137 0.010154 0.010210 0.010350 0.010495 0.010558 0.010797 0.010934 0.011173 0.011285 0.011366 Highest eigenvalues 1.468573 1.474138 1.605147 1.832793 1.835746 1.836697 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -102.1575158 -0.102158E+03 0.414E-05 2.38 0.0 T 2 -102.1575158 0.200799E-10 0.800E-05 2.38 135.6 T 3 -102.1575158 -0.294165E-10 0.950E-06 2.38 1142.1 T SCC iter. ... 0 min, 0.015 sec gradient ... 0 min, 0.027 sec * total energy : -100.8127326 Eh change -0.8839152E-11 Eh gradient norm : 0.0750130 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3402475 α lambda -0.1354454E-01 maximum displ.: 0.0811741 α in ANC's #60, #158, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -102.2305103 -0.102231E+03 0.138E-01 2.41 0.0 T 2 -102.2302717 0.238621E-03 0.145E-01 2.41 1.0 T 3 -102.2306728 -0.401123E-03 0.102E-01 2.42 1.0 T 4 -102.2307111 -0.383059E-04 0.572E-02 2.41 1.0 T 5 -102.2307569 -0.457572E-04 0.235E-02 2.41 1.0 T 6 -102.2307655 -0.862896E-05 0.948E-03 2.41 1.1 T 7 -102.2307664 -0.857189E-06 0.453E-03 2.41 2.4 T 8 -102.2307665 -0.139802E-06 0.231E-03 2.41 4.7 T 9 -102.2307666 -0.115153E-06 0.121E-03 2.41 8.9 T 10 -102.2307666 -0.259728E-07 0.561E-04 2.41 19.3 T 11 -102.2307666 -0.446704E-09 0.248E-04 2.41 43.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -100.8215419 Eh change -0.8809271E-02 Eh gradient norm : 0.0260873 Eh/α predicted -0.7557415E-02 ( -14.21%) displ. norm : 0.3413670 α lambda -0.3607091E-02 maximum displ.: 0.1154632 α in ANC's #16, #33, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -102.2647836 -0.102265E+03 0.814E-02 2.42 0.0 T 2 -102.2647841 -0.557466E-06 0.895E-02 2.42 1.0 T 3 -102.2648240 -0.398453E-04 0.454E-02 2.42 1.0 T 4 -102.2648254 -0.137725E-05 0.310E-02 2.42 1.0 T 5 -102.2648301 -0.473712E-05 0.125E-02 2.42 1.0 T 6 -102.2648314 -0.134144E-05 0.408E-03 2.42 2.7 T 7 -102.2648316 -0.114717E-06 0.220E-03 2.42 4.9 T 8 -102.2648316 -0.286276E-07 0.112E-03 2.42 9.7 T 9 -102.2648316 -0.115232E-07 0.465E-04 2.42 23.3 T 10 -102.2648316 -0.436734E-08 0.329E-04 2.42 33.0 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.027 sec * total energy : -100.8236547 Eh change -0.2112781E-02 Eh gradient norm : 0.0088373 Eh/α predicted -0.2013715E-02 ( -4.69%) displ. norm : 0.3525861 α lambda -0.1510706E-02 maximum displ.: 0.1484196 α in ANC's #15, #6, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -102.2710531 -0.102271E+03 0.856E-02 2.40 0.0 T 2 -102.2709836 0.694625E-04 0.138E-01 2.41 1.0 T 3 -102.2711185 -0.134858E-03 0.364E-02 2.41 1.0 T 4 -102.2711150 0.348367E-05 0.268E-02 2.41 1.0 T 5 -102.2711207 -0.572575E-05 0.179E-02 2.40 1.0 T 6 -102.2711230 -0.230277E-05 0.244E-03 2.41 4.4 T 7 -102.2711231 -0.177173E-07 0.165E-03 2.41 6.6 T 8 -102.2711230 0.518145E-08 0.121E-03 2.41 9.0 T 9 -102.2711231 -0.358843E-07 0.719E-04 2.41 15.1 T 10 -102.2711231 -0.451247E-08 0.396E-04 2.41 27.4 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.027 sec * total energy : -100.8242057 Eh change -0.5509758E-03 Eh gradient norm : 0.0118895 Eh/α predicted -0.8492563E-03 ( 54.14%) displ. norm : 0.3531457 α lambda -0.1481790E-02 maximum displ.: 0.1405019 α in ANC's #16, #6, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -102.2671604 -0.102267E+03 0.742E-02 2.42 0.0 T 2 -102.2671532 0.719293E-05 0.840E-02 2.43 1.0 T 3 -102.2671799 -0.266353E-04 0.399E-02 2.43 1.0 T 4 -102.2671815 -0.161096E-05 0.157E-02 2.43 1.0 T 5 -102.2671839 -0.244328E-05 0.896E-03 2.43 1.2 T 6 -102.2671844 -0.458836E-06 0.180E-03 2.43 6.0 T 7 -102.2671844 -0.102997E-07 0.979E-04 2.43 11.1 T 8 -102.2671844 -0.168635E-07 0.813E-04 2.43 13.3 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -100.8250772 Eh change -0.8715380E-03 Eh gradient norm : 0.0097845 Eh/α predicted -0.8333295E-03 ( -4.38%) displ. norm : 0.3522209 α lambda -0.9548711E-03 maximum displ.: 0.1436701 α in ANC's #15, #6, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -102.2617494 -0.102262E+03 0.613E-02 2.43 0.0 T 2 -102.2617495 -0.705343E-07 0.473E-02 2.44 1.0 T 3 -102.2617460 0.342255E-05 0.512E-02 2.44 1.0 T 4 -102.2617527 -0.667617E-05 0.954E-03 2.44 1.1 T 5 -102.2617535 -0.764900E-06 0.474E-03 2.44 2.3 T 6 -102.2617535 -0.567589E-07 0.123E-03 2.44 8.8 T 7 -102.2617536 -0.251243E-07 0.868E-04 2.44 12.5 T 8 -102.2617536 -0.395016E-08 0.682E-04 2.44 15.9 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -100.8257419 Eh change -0.6647408E-03 Eh gradient norm : 0.0074172 Eh/α predicted -0.5366665E-03 ( -19.27%) displ. norm : 0.4595658 α lambda -0.8066171E-03 maximum displ.: 0.1966958 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -102.2593639 -0.102259E+03 0.675E-02 2.45 0.0 T 2 -102.2593606 0.329975E-05 0.752E-02 2.44 1.0 T 3 -102.2593721 -0.115685E-04 0.399E-02 2.44 1.0 T 4 -102.2593722 -0.884753E-07 0.176E-02 2.45 1.0 T 5 -102.2593741 -0.186125E-05 0.783E-03 2.45 1.4 T 6 -102.2593744 -0.336906E-06 0.178E-03 2.44 6.1 T 7 -102.2593744 -0.825793E-09 0.156E-03 2.45 6.9 T 8 -102.2593745 -0.234415E-07 0.759E-04 2.44 14.3 T 9 -102.2593745 -0.255007E-08 0.285E-04 2.44 38.0 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.027 sec * total energy : -100.8263464 Eh change -0.6045064E-03 Eh gradient norm : 0.0064693 Eh/α predicted -0.4884966E-03 ( -19.19%) displ. norm : 0.4418912 α lambda -0.5802775E-03 maximum displ.: 0.2085287 α in ANC's #6, #5, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -102.2622962 -0.102262E+03 0.603E-02 2.46 0.0 T 2 -102.2622879 0.832185E-05 0.734E-02 2.45 1.0 T 3 -102.2623091 -0.211660E-04 0.309E-02 2.46 1.0 T 4 -102.2623077 0.135796E-05 0.145E-02 2.46 1.0 T 5 -102.2623100 -0.224471E-05 0.804E-03 2.45 1.3 T 6 -102.2623105 -0.544123E-06 0.180E-03 2.45 6.0 T 7 -102.2623105 -0.443494E-08 0.168E-03 2.46 6.5 T 8 -102.2623105 -0.376236E-07 0.648E-04 2.45 16.7 T 9 -102.2623105 -0.848146E-09 0.404E-04 2.45 26.8 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.027 sec * total energy : -100.8267698 Eh change -0.4233971E-03 Eh gradient norm : 0.0047595 Eh/α predicted -0.3467952E-03 ( -18.09%) displ. norm : 0.3665537 α lambda -0.3651255E-03 maximum displ.: 0.1776971 α in ANC's #6, #5, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -102.2666043 -0.102267E+03 0.460E-02 2.46 0.0 T 2 -102.2665989 0.539554E-05 0.584E-02 2.46 1.0 T 3 -102.2666118 -0.129194E-04 0.228E-02 2.46 1.0 T 4 -102.2666108 0.106694E-05 0.133E-02 2.46 1.0 T 5 -102.2666123 -0.157901E-05 0.754E-03 2.46 1.4 T 6 -102.2666126 -0.245735E-06 0.141E-03 2.46 7.7 T 7 -102.2666126 -0.121905E-08 0.127E-03 2.46 8.6 T 8 -102.2666126 -0.293594E-07 0.527E-04 2.46 20.6 T 9 -102.2666126 -0.962856E-09 0.356E-04 2.46 30.5 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.027 sec * total energy : -100.8270385 Eh change -0.2686866E-03 Eh gradient norm : 0.0039214 Eh/α predicted -0.2070988E-03 ( -22.92%) displ. norm : 0.3453173 α lambda -0.2911139E-03 maximum displ.: 0.1780528 α in ANC's #5, #6, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -102.2692288 -0.102269E+03 0.419E-02 2.46 0.0 T 2 -102.2692231 0.568991E-05 0.600E-02 2.46 1.0 T 3 -102.2692351 -0.119982E-04 0.188E-02 2.46 1.0 T 4 -102.2692340 0.106903E-05 0.138E-02 2.46 1.0 T 5 -102.2692354 -0.134509E-05 0.677E-03 2.46 1.6 T 6 -102.2692356 -0.211396E-06 0.122E-03 2.46 8.9 T 7 -102.2692356 -0.246644E-09 0.112E-03 2.46 9.7 T 8 -102.2692356 -0.185730E-07 0.503E-04 2.46 21.6 T 9 -102.2692356 -0.119596E-08 0.314E-04 2.46 34.5 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.027 sec * total energy : -100.8272530 Eh change -0.2145185E-03 Eh gradient norm : 0.0038850 Eh/α predicted -0.1629142E-03 ( -24.06%) displ. norm : 0.3357220 α lambda -0.2530314E-03 maximum displ.: 0.1815238 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -102.2698127 -0.102270E+03 0.404E-02 2.45 0.0 T 2 -102.2698075 0.517584E-05 0.572E-02 2.45 1.0 T 3 -102.2698177 -0.101471E-04 0.191E-02 2.45 1.0 T 4 -102.2698169 0.754678E-06 0.122E-02 2.45 1.0 T 5 -102.2698180 -0.110824E-05 0.683E-03 2.45 1.6 T 6 -102.2698182 -0.209332E-06 0.952E-04 2.45 11.4 T 7 -102.2698182 0.400091E-08 0.903E-04 2.45 12.0 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8274415 Eh change -0.1884350E-03 Eh gradient norm : 0.0039117 Eh/α predicted -0.1407770E-03 ( -25.29%) displ. norm : 0.3107221 α lambda -0.1974871E-03 maximum displ.: 0.1726972 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -102.2682274 -0.102268E+03 0.362E-02 2.44 0.0 T 2 -102.2682248 0.266249E-05 0.463E-02 2.44 1.0 T 3 -102.2682297 -0.494170E-05 0.184E-02 2.44 1.0 T 4 -102.2682292 0.523953E-06 0.791E-03 2.44 1.4 T 5 -102.2682301 -0.880149E-06 0.423E-03 2.44 2.6 T 6 -102.2682302 -0.100889E-06 0.855E-04 2.44 12.7 T 7 -102.2682301 0.693954E-08 0.858E-04 2.44 12.6 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8275887 Eh change -0.1472441E-03 Eh gradient norm : 0.0027995 Eh/α predicted -0.1082781E-03 ( -26.46%) displ. norm : 0.2657284 α lambda -0.1415011E-03 maximum displ.: 0.1478934 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -102.2667597 -0.102267E+03 0.323E-02 2.43 0.0 T 2 -102.2667581 0.159097E-05 0.349E-02 2.43 1.0 T 3 -102.2667603 -0.219414E-05 0.197E-02 2.44 1.0 T 4 -102.2667606 -0.258172E-06 0.656E-03 2.43 1.7 T 5 -102.2667609 -0.344180E-06 0.190E-03 2.43 5.7 T 6 -102.2667610 -0.345938E-07 0.663E-04 2.44 16.4 T 7 -102.2667610 0.276435E-08 0.618E-04 2.44 17.6 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8276954 Eh change -0.1066974E-03 Eh gradient norm : 0.0022464 Eh/α predicted -0.7574733E-04 ( -29.01%) displ. norm : 0.2444873 α lambda -0.1196685E-03 maximum displ.: 0.1350932 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -102.2656156 -0.102266E+03 0.308E-02 2.43 0.0 T 2 -102.2656148 0.855661E-06 0.282E-02 2.43 1.0 T 3 -102.2656154 -0.619871E-06 0.218E-02 2.43 1.0 T 4 -102.2656162 -0.806819E-06 0.680E-03 2.43 1.6 T 5 -102.2656164 -0.185985E-06 0.155E-03 2.43 7.0 T 6 -102.2656164 -0.799282E-08 0.800E-04 2.43 13.6 T 7 -102.2656164 -0.659792E-08 0.523E-04 2.43 20.7 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8277911 Eh change -0.9568247E-04 Eh gradient norm : 0.0026539 Eh/α predicted -0.6341208E-04 ( -33.73%) displ. norm : 0.3083185 α lambda -0.1507477E-03 maximum displ.: 0.1639268 α in ANC's #5, #6, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -102.2652446 -0.102265E+03 0.420E-02 2.42 0.0 T 2 -102.2652429 0.169820E-05 0.368E-02 2.42 1.0 T 3 -102.2652439 -0.928104E-06 0.300E-02 2.42 1.0 T 4 -102.2652456 -0.178723E-05 0.109E-02 2.42 1.0 T 5 -102.2652462 -0.509500E-06 0.244E-03 2.42 4.4 T 6 -102.2652462 -0.266788E-07 0.103E-03 2.42 10.6 T 7 -102.2652462 -0.758838E-08 0.724E-04 2.42 15.0 T 8 -102.2652462 -0.822743E-08 0.270E-04 2.42 40.2 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -100.8279129 Eh change -0.1217843E-03 Eh gradient norm : 0.0033230 Eh/α predicted -0.8254126E-04 ( -32.22%) displ. norm : 0.4001339 α lambda -0.1848871E-03 maximum displ.: 0.2125845 α in ANC's #5, #6, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -102.2649403 -0.102265E+03 0.555E-02 2.42 0.0 T 2 -102.2649353 0.499505E-05 0.507E-02 2.41 1.0 T 3 -102.2649393 -0.398820E-05 0.381E-02 2.42 1.0 T 4 -102.2649421 -0.287111E-05 0.174E-02 2.42 1.0 T 5 -102.2649434 -0.121865E-05 0.329E-03 2.42 3.3 T 6 -102.2649434 -0.542079E-07 0.130E-03 2.42 8.4 T 7 -102.2649434 -0.956722E-08 0.837E-04 2.42 13.0 T 8 -102.2649434 -0.174307E-07 0.278E-04 2.42 39.0 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -100.8280593 Eh change -0.1464500E-03 Eh gradient norm : 0.0036637 Eh/α predicted -0.1072453E-03 ( -26.77%) displ. norm : 0.4239209 α lambda -0.1862828E-03 maximum displ.: 0.2307363 α in ANC's #5, #6, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -102.2659849 -0.102266E+03 0.603E-02 2.41 0.0 T 2 -102.2659774 0.747812E-05 0.567E-02 2.41 1.0 T 3 -102.2659841 -0.668441E-05 0.405E-02 2.42 1.0 T 4 -102.2659869 -0.285996E-05 0.203E-02 2.42 1.0 T 5 -102.2659887 -0.175729E-05 0.297E-03 2.41 3.7 T 6 -102.2659887 -0.160837E-07 0.148E-03 2.41 7.3 T 7 -102.2659887 -0.287148E-07 0.709E-04 2.41 15.3 T 8 -102.2659887 -0.128333E-07 0.318E-04 2.41 34.1 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -100.8282050 Eh change -0.1456305E-03 Eh gradient norm : 0.0031493 Eh/α predicted -0.1098806E-03 ( -24.55%) displ. norm : 0.3940020 α lambda -0.1660010E-03 maximum displ.: 0.2256677 α in ANC's #5, #6, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -102.2673118 -0.102267E+03 0.558E-02 2.42 0.0 T 2 -102.2673045 0.732759E-05 0.521E-02 2.41 1.0 T 3 -102.2673107 -0.619361E-05 0.392E-02 2.42 1.0 T 4 -102.2673133 -0.268414E-05 0.201E-02 2.42 1.0 T 5 -102.2673155 -0.218008E-05 0.388E-03 2.42 2.8 T 6 -102.2673156 -0.740157E-07 0.102E-03 2.42 10.7 T 7 -102.2673156 -0.726514E-08 0.657E-04 2.42 16.5 T 8 -102.2673156 -0.148741E-07 0.317E-04 2.42 34.2 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -100.8283342 Eh change -0.1292777E-03 Eh gradient norm : 0.0024383 Eh/α predicted -0.9588671E-04 ( -25.83%) displ. norm : 0.3823395 α lambda -0.1490458E-03 maximum displ.: 0.2304810 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -102.2684791 -0.102268E+03 0.534E-02 2.42 0.0 T 2 -102.2684740 0.506250E-05 0.472E-02 2.42 1.0 T 3 -102.2684768 -0.274552E-05 0.409E-02 2.42 1.0 T 4 -102.2684804 -0.363190E-05 0.174E-02 2.42 1.0 T 5 -102.2684826 -0.216824E-05 0.476E-03 2.42 2.3 T 6 -102.2684827 -0.133664E-06 0.899E-04 2.42 12.1 T 7 -102.2684827 -0.199078E-08 0.674E-04 2.42 16.1 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8284448 Eh change -0.1105853E-03 Eh gradient norm : 0.0027559 Eh/α predicted -0.8541746E-04 ( -22.76%) displ. norm : 0.3586782 α lambda -0.1268915E-03 maximum displ.: 0.2218328 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -102.2688441 -0.102269E+03 0.508E-02 2.42 0.0 T 2 -102.2688417 0.234944E-05 0.394E-02 2.42 1.0 T 3 -102.2688366 0.510514E-05 0.475E-02 2.42 1.0 T 4 -102.2688448 -0.815260E-05 0.126E-02 2.42 1.0 T 5 -102.2688468 -0.205500E-05 0.503E-03 2.42 2.2 T 6 -102.2688470 -0.135140E-06 0.763E-04 2.42 14.2 T 7 -102.2688470 0.124058E-08 0.633E-04 2.42 17.1 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8285349 Eh change -0.9010091E-04 Eh gradient norm : 0.0031218 Eh/α predicted -0.7161021E-04 ( -20.52%) displ. norm : 0.3300377 α lambda -0.1044333E-03 maximum displ.: 0.2053521 α in ANC's #5, #6, #1, ... * RMSD in coord.: 0.5718099 α energy gain -0.1580230E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9289149518330105E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010088 0.010098 0.010185 0.010218 0.010499 0.010702 0.010769 0.010970 0.011070 0.011459 0.011590 Highest eigenvalues 1.523185 1.524910 1.641187 1.912900 1.920561 1.928181 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -102.2680462 -0.102268E+03 0.449E-02 2.42 0.0 T 2 -102.2680451 0.105175E-05 0.333E-02 2.42 1.0 T 3 -102.2680389 0.618319E-05 0.448E-02 2.42 1.0 T 4 -102.2680468 -0.789165E-05 0.906E-03 2.42 1.2 T 5 -102.2680482 -0.134041E-05 0.474E-03 2.42 2.3 T 6 -102.2680483 -0.941517E-07 0.572E-04 2.42 18.9 T 7 -102.2680483 0.169042E-08 0.498E-04 2.42 21.8 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8286135 Eh change -0.7855064E-04 Eh gradient norm : 0.0027325 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0457888 α lambda -0.7418219E-05 maximum displ.: 0.0192638 α in ANC's #1, #17, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -102.2687239 -0.102269E+03 0.796E-03 2.42 0.0 T 2 -102.2687238 0.632246E-07 0.752E-03 2.42 1.4 T 3 -102.2687239 -0.124281E-06 0.599E-03 2.42 1.8 T 4 -102.2687240 -0.364222E-07 0.225E-03 2.42 4.8 T 5 -102.2687240 -0.528756E-07 0.922E-04 2.42 11.8 T 6 -102.2687240 -0.904149E-08 0.221E-04 2.42 49.2 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -100.8286458 Eh change -0.3228561E-04 Eh gradient norm : 0.0012741 Eh/α predicted -0.1954957E-04 ( -39.45%) displ. norm : 0.2159170 α lambda -0.8097246E-04 maximum displ.: 0.0920103 α in ANC's #17, #1, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -102.2695133 -0.102270E+03 0.341E-02 2.41 0.0 T 2 -102.2695130 0.257097E-06 0.223E-02 2.41 1.0 T 3 -102.2695069 0.617032E-05 0.267E-02 2.41 1.0 T 4 -102.2695149 -0.807868E-05 0.140E-02 2.41 1.0 T 5 -102.2695154 -0.430077E-06 0.351E-03 2.41 3.1 T 6 -102.2695156 -0.287166E-06 0.963E-04 2.41 11.3 T 7 -102.2695157 -0.790803E-08 0.511E-04 2.41 21.2 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8286883 Eh change -0.4256328E-04 Eh gradient norm : 0.0036178 Eh/α predicted -0.4132657E-04 ( -2.91%) displ. norm : 0.0842250 α lambda -0.5712586E-04 maximum displ.: 0.0357773 α in ANC's #1, #6, #17, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -102.2690185 -0.102269E+03 0.188E-02 2.41 0.0 T 2 -102.2690178 0.749114E-06 0.220E-02 2.41 1.0 T 3 -102.2690203 -0.246666E-05 0.112E-02 2.41 1.0 T 4 -102.2690200 0.262020E-06 0.676E-03 2.41 1.6 T 5 -102.2690205 -0.537505E-06 0.384E-03 2.41 2.8 T 6 -102.2690206 -0.814337E-07 0.495E-04 2.41 21.9 T 7 -102.2690206 -0.372380E-08 0.290E-04 2.41 37.5 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8287004 Eh change -0.1210194E-04 Eh gradient norm : 0.0034112 Eh/α predicted -0.2876716E-04 ( 137.71%) displ. norm : 0.0330273 α lambda -0.4621016E-04 maximum displ.: 0.0097337 α in ANC's #31, #24, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -102.2687282 -0.102269E+03 0.933E-03 2.41 0.0 T 2 -102.2687279 0.336512E-06 0.139E-02 2.41 1.0 T 3 -102.2687286 -0.706399E-06 0.419E-03 2.41 2.6 T 4 -102.2687285 0.764681E-07 0.252E-03 2.41 4.3 T 5 -102.2687286 -0.908932E-07 0.165E-03 2.41 6.6 T 6 -102.2687286 -0.175084E-07 0.298E-04 2.41 36.5 T 7 -102.2687286 -0.477328E-09 0.233E-04 2.41 46.6 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8287319 Eh change -0.3149810E-04 Eh gradient norm : 0.0014959 Eh/α predicted -0.2313060E-04 ( -26.57%) displ. norm : 0.1125777 α lambda -0.3436494E-04 maximum displ.: 0.0487187 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -102.2681846 -0.102268E+03 0.190E-02 2.40 0.0 T 2 -102.2681840 0.591953E-06 0.207E-02 2.41 1.0 T 3 -102.2681849 -0.894803E-06 0.114E-02 2.41 1.0 T 4 -102.2681849 0.458276E-07 0.345E-03 2.41 3.1 T 5 -102.2681851 -0.227892E-06 0.159E-03 2.41 6.8 T 6 -102.2681851 -0.207383E-07 0.448E-04 2.41 24.2 T 7 -102.2681851 0.277652E-09 0.310E-04 2.41 35.0 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8287580 Eh change -0.2611170E-04 Eh gradient norm : 0.0017048 Eh/α predicted -0.1728139E-04 ( -33.82%) displ. norm : 0.1485577 α lambda -0.2216339E-04 maximum displ.: 0.0683064 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -102.2677506 -0.102268E+03 0.238E-02 2.40 0.0 T 2 -102.2677503 0.364155E-06 0.184E-02 2.40 1.0 T 3 -102.2677497 0.629170E-06 0.199E-02 2.40 1.0 T 4 -102.2677509 -0.120563E-05 0.297E-03 2.40 3.7 T 5 -102.2677510 -0.128722E-06 0.156E-03 2.40 7.0 T 6 -102.2677510 -0.185429E-07 0.323E-04 2.40 33.5 T 7 -102.2677510 0.291280E-09 0.321E-04 2.40 33.8 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8287807 Eh change -0.2267163E-04 Eh gradient norm : 0.0018873 Eh/α predicted -0.1119139E-04 ( -50.64%) displ. norm : 0.1747127 α lambda -0.2372771E-04 maximum displ.: 0.0811019 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -102.2680203 -0.102268E+03 0.270E-02 2.40 0.0 T 2 -102.2680195 0.728760E-06 0.219E-02 2.40 1.0 T 3 -102.2680190 0.528680E-06 0.225E-02 2.40 1.0 T 4 -102.2680206 -0.157689E-05 0.405E-03 2.40 2.7 T 5 -102.2680207 -0.167663E-06 0.140E-03 2.40 7.8 T 6 -102.2680208 -0.155933E-07 0.315E-04 2.40 34.5 T 7 -102.2680208 -0.219568E-08 0.168E-04 2.40 64.5 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288040 Eh change -0.2332655E-04 Eh gradient norm : 0.0006244 Eh/α predicted -0.1202548E-04 ( -48.45%) displ. norm : 0.1441510 α lambda -0.1255023E-04 maximum displ.: 0.0671962 α in ANC's #6, #1, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -102.2684545 -0.102268E+03 0.220E-02 2.41 0.0 T 2 -102.2684541 0.404546E-06 0.159E-02 2.41 1.0 T 3 -102.2684527 0.143339E-05 0.198E-02 2.41 1.0 T 4 -102.2684546 -0.195079E-05 0.440E-03 2.41 2.5 T 5 -102.2684548 -0.176921E-06 0.824E-04 2.41 13.2 T 6 -102.2684548 -0.736443E-08 0.286E-04 2.41 37.9 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288182 Eh change -0.1418401E-04 Eh gradient norm : 0.0005577 Eh/α predicted -0.6335509E-05 ( -55.33%) displ. norm : 0.1817623 α lambda -0.1348665E-04 maximum displ.: 0.0811841 α in ANC's #6, #1, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -102.2686150 -0.102269E+03 0.283E-02 2.41 0.0 T 2 -102.2686140 0.101915E-05 0.197E-02 2.41 1.0 T 3 -102.2686085 0.550447E-05 0.271E-02 2.41 1.0 T 4 -102.2686151 -0.662427E-05 0.780E-03 2.41 1.4 T 5 -102.2686157 -0.587688E-06 0.149E-03 2.41 7.3 T 6 -102.2686157 -0.240005E-07 0.393E-04 2.41 27.6 T 7 -102.2686157 -0.641279E-09 0.262E-04 2.41 41.4 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288323 Eh change -0.1406684E-04 Eh gradient norm : 0.0005837 Eh/α predicted -0.6843098E-05 ( -51.35%) displ. norm : 0.1624614 α lambda -0.1097478E-04 maximum displ.: 0.0672041 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -102.2689453 -0.102269E+03 0.259E-02 2.41 0.0 T 2 -102.2689444 0.889052E-06 0.174E-02 2.41 1.0 T 3 -102.2689376 0.676049E-05 0.247E-02 2.41 1.0 T 4 -102.2689454 -0.775195E-05 0.841E-03 2.41 1.3 T 5 -102.2689459 -0.538510E-06 0.162E-03 2.41 6.7 T 6 -102.2689459 -0.240577E-07 0.406E-04 2.41 26.7 T 7 -102.2689459 -0.163992E-08 0.249E-04 2.41 43.6 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288421 Eh change -0.9817462E-05 Eh gradient norm : 0.0006914 Eh/α predicted -0.5556754E-05 ( -43.40%) displ. norm : 0.1075669 α lambda -0.8196545E-05 maximum displ.: 0.0494550 α in ANC's #9, #3, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -102.2690985 -0.102269E+03 0.187E-02 2.41 0.0 T 2 -102.2690982 0.325772E-06 0.133E-02 2.41 1.0 T 3 -102.2690967 0.148095E-05 0.180E-02 2.41 1.0 T 4 -102.2690985 -0.182453E-05 0.499E-03 2.41 2.2 T 5 -102.2690988 -0.262330E-06 0.112E-03 2.41 9.6 T 6 -102.2690988 -0.115709E-07 0.352E-04 2.41 30.8 T 7 -102.2690988 0.656954E-09 0.244E-04 2.41 44.5 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288505 Eh change -0.8428453E-05 Eh gradient norm : 0.0006137 Eh/α predicted -0.4120871E-05 ( -51.11%) displ. norm : 0.0977272 α lambda -0.9445051E-05 maximum displ.: 0.0468782 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -102.2690072 -0.102269E+03 0.170E-02 2.41 0.0 T 2 -102.2690068 0.359623E-06 0.153E-02 2.41 1.0 T 3 -102.2690070 -0.161365E-06 0.131E-02 2.41 1.0 T 4 -102.2690073 -0.299238E-06 0.405E-03 2.41 2.7 T 5 -102.2690074 -0.124416E-06 0.102E-03 2.41 10.7 T 6 -102.2690074 -0.708619E-08 0.314E-04 2.41 34.6 T 7 -102.2690074 0.200771E-09 0.212E-04 2.41 51.1 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288602 Eh change -0.9714715E-05 Eh gradient norm : 0.0005879 Eh/α predicted -0.4743319E-05 ( -51.17%) displ. norm : 0.1111122 α lambda -0.9465168E-05 maximum displ.: 0.0516728 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -102.2686293 -0.102269E+03 0.183E-02 2.41 0.0 T 2 -102.2686288 0.430699E-06 0.171E-02 2.40 1.0 T 3 -102.2686292 -0.314050E-06 0.134E-02 2.41 1.0 T 4 -102.2686294 -0.285335E-06 0.448E-03 2.41 2.4 T 5 -102.2686296 -0.123617E-06 0.112E-03 2.41 9.7 T 6 -102.2686296 -0.103509E-07 0.319E-04 2.41 34.0 T 7 -102.2686296 0.752067E-09 0.283E-04 2.41 38.3 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288678 Eh change -0.7584263E-05 Eh gradient norm : 0.0005903 Eh/α predicted -0.4759103E-05 ( -37.25%) displ. norm : 0.0587519 α lambda -0.4191435E-05 maximum displ.: 0.0307765 α in ANC's #9, #3, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -102.2684326 -0.102268E+03 0.933E-03 2.40 0.0 T 2 -102.2684325 0.129846E-06 0.890E-03 2.40 1.2 T 3 -102.2684326 -0.116945E-06 0.629E-03 2.40 1.7 T 4 -102.2684327 -0.710398E-07 0.210E-03 2.40 5.2 T 5 -102.2684327 -0.232868E-07 0.505E-04 2.40 21.5 T 6 -102.2684327 -0.191635E-08 0.181E-04 2.40 60.0 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -100.8288719 Eh change -0.4037627E-05 Eh gradient norm : 0.0005386 Eh/α predicted -0.2100961E-05 ( -47.97%) displ. norm : 0.0707398 α lambda -0.4936182E-05 maximum displ.: 0.0360298 α in ANC's #9, #6, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 35 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0161392 Eh -10.1275 kcal/mol total RMSD : 0.6510297 a0 0.3445 Å total power (kW/mol): -1.2106738 (step) -15.5117 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 2.732 sec optimizer setup ... 0 min, 0.001 sec ( 0.032%) model hessian ... 0 min, 0.248 sec ( 9.064%) ANC generation ... 0 min, 0.010 sec ( 0.368%) coordinate transformation ... 0 min, 0.001 sec ( 0.045%) single point calculation ... 0 min, 2.445 sec ( 89.494%) optimization log ... 0 min, 0.009 sec ( 0.312%) hessian update ... 0 min, 0.001 sec ( 0.037%) rational function ... 0 min, 0.007 sec ( 0.240%) ================ final structure: ================ 85 xtb: 6.5.1 (b24c23e) N -3.95470889306509 -3.29014112777078 2.46864084426053 C -4.11729088373218 -3.97703990139496 1.19310516468664 C -3.26843650939329 -5.24515837373640 1.20546010697188 N -3.64760028481825 -5.99861147939761 2.40248991132845 C -4.74241176053488 -6.93483848770348 2.12693105690970 C -5.69012585634287 -6.84166240795367 3.32076860948331 N -5.91930832783869 -5.42223714226948 3.56036822263270 Mo -4.37564731226341 -4.36337707708772 4.02160190927303 N -2.68543780449328 -5.00711723559767 4.78363995252399 C -1.75915053232929 -5.64056631590452 3.84629031901068 C -2.50060554177209 -6.66974559845191 3.00650720604895 H -0.93912501479458 -6.14912855546778 4.35960575553264 H -1.30186791077432 -4.88126127134985 3.19126387928233 H -2.85768779585356 -7.47008656620220 3.66223684943670 H -1.84001021121697 -7.11331153589114 2.24812377846565 H -6.60932378273920 -7.39337245623078 3.11729042361530 H -5.22547847895145 -7.31482591826859 4.19901129911166 H -5.27964984817531 -6.61959349867765 1.22871435916130 H -4.37678508383224 -7.95600706736042 1.96702265635954 H -3.81357380409505 -3.35518280777300 0.34932708182069 H -5.17520580724749 -4.24219476627667 1.03781572286392 H -2.21478352084767 -4.96021806705136 1.26485561402481 H -3.40844831679439 -5.83532954059620 0.29110300389579 C -1.50517773068468 0.27880248423745 0.78686846992742 C -1.31375322893397 -0.60934512991106 1.75109412593904 C -0.30427598740015 -0.38713631126546 2.83858088678133 C -2.03217356996361 -1.93631202170835 1.77371258612390 C -3.49029455694943 -1.90245923039822 2.32549924794677 C -4.42540367580354 -1.08818466342445 1.41495822169715 C -3.48336749901491 -1.20747318775298 3.68613651105343 C -6.62090448917213 -5.43548530388196 6.62474590601375 C -7.70643009674589 -4.98709973388762 6.00667506503833 C -8.59451819003380 -3.94450285361641 6.61578466556115 C -8.14646335159783 -5.54364458919742 4.67916682715875 C -7.32142788825760 -5.01163451942825 3.47148027684271 C -7.98089578340193 -5.52644333469541 2.17285329200457 C -7.40550604613975 -3.48176612504574 3.41378871770599 C -2.73682888305470 -6.75011991884670 8.83496755029978 C -2.57799731796983 -6.76752785238332 7.52051720335566 C -3.43312913311970 -7.60824461852878 6.62314599372689 C -1.50633198616778 -5.96940300433404 6.83146035320766 C -2.00758332414105 -4.70493462168821 6.06110914190887 C -0.78275997973108 -3.80564708702292 5.78430131764276 C -2.92276928383989 -3.94502004555299 7.02194402299624 H -0.97867580732431 1.21852297250665 0.77092611774434 H -2.18782456438109 0.11065191517502 -0.02823769821837 H -0.73414398602025 -0.55545043823703 3.82310153978028 H 0.09446379938045 0.62326487263104 2.79876612380492 H 0.52521498440786 -1.08464620187458 2.71474893700812 H -1.46969929040736 -2.62809326057891 2.40713929206606 H -2.04386428291765 -2.33105563353582 0.75644054635217 H -4.15791271232923 -0.03741874074912 1.47044979549023 H -5.45215047207736 -1.19928218651938 1.75887668289081 H -4.37181127525328 -1.38892433643516 0.37248734115545 H -4.50103881724253 -1.11384155549456 4.06012880198635 H -2.89060716418135 -1.77399687695740 4.40481082869599 H -3.06700887220784 -0.20987164275663 3.57763060096716 H -6.03785448426428 -6.25363317535505 6.23388981863361 H -6.32080829866912 -5.05208755827109 7.58599978045694 H -9.55083821324405 -4.39683110939745 6.88159062104894 H -8.79954123541557 -3.13760329360190 5.91625220322212 H -8.15261451437618 -3.52933630124315 7.51780054808492 H -8.06379448629936 -6.63266205370012 4.70110348535466 H -9.19283406649566 -5.29107692123499 4.50659004887691 H -8.16009750397004 -6.59812926280170 2.17808363864990 H -7.36578213090980 -5.27575220582226 1.31079321651168 H -8.94581460553248 -5.04265479498882 2.04744943232228 H -8.43781744687195 -3.17668795390506 3.25866385555916 H -7.04440278845608 -3.03694311037647 4.33515537802270 H -6.80561804702185 -3.10772174084854 2.58227745289321 H -3.49783882256326 -7.33447514918658 9.32468114933760 H -2.11202919107218 -6.15686735027813 9.48132228491026 H -3.85360028047391 -6.96946905535904 5.83992576322245 H -2.83061958786105 -8.38707002551591 6.15338518896970 H -4.23773813800356 -8.08319998024065 7.17889877333232 H -0.80024678168071 -5.61182768976385 7.58190235281178 H -0.95515374488386 -6.63850317482575 6.16822142319221 H 0.04153925855743 -4.35760760486062 5.34017524237340 H -0.42844400694447 -3.36838460001842 6.71373607516787 H -1.06826169121219 -2.99780061145860 5.11213577542996 H -3.88401097225428 -4.44729862573995 7.11690404984014 H -2.45683784395943 -3.90704173016217 8.00305946848562 H -3.07882862576737 -2.92530810575374 6.67866116579165 N -4.94809322941945 -3.22951754460050 5.18012273713534 H -5.30300577635989 -2.57189329112797 5.86434305100787 Bond Distances (Angstroems) --------------------------- N1-C2=1.4578 N1-Mo8=1.9341 N1-C28=1.4703 C2-N1=1.4578 C2-C3=1.5261 C2-Mo8=2.8664 C2-H20=1.0913 C2-H21=1.1016 C3-C2=1.5261 C3-N4=1.4644 C3-H22=1.0931 C3-H23=1.0972 N4-C3=1.4644 N4-C5=1.4667 N4-Mo8=2.4136 N4-C11=1.4597 C5-N4=1.4667 C5-C6=1.5271 C5-H18=1.0931 C5-H19=1.0964 C6-C5=1.5271 C6-N7=1.4576 C6-H16=1.0912 C6-H17=1.1005 N7-C6=1.4576 N7-Mo8=1.9279 N7-C35=1.4637 Mo8-N1=1.9341 Mo8-C2=2.8664 Mo8-N4=2.4136 Mo8-N7=1.9279 Mo8-N9=1.9626 Mo8-N84=1.7192 N9-Mo8=1.9626 N9-C10=1.4622 N9-C42=1.4774 C10-N9=1.4622 C10-C11=1.5213 C10-H12=1.0930 C10-H13=1.1021 C11-N4=1.4597 C11-C10=1.5213 C11-H14=1.0945 C11-H15=1.0992 H12-C10=1.0930 H13-C10=1.1021 H14-C11=1.0945 H15-C11=1.0992 H16-C6=1.0912 H17-C6=1.1005 H18-C5=1.0931 H19-C5=1.0964 H20-C2=1.0913 H21-C2=1.1016 H22-C3=1.0931 H23-C3=1.0972 C24-C25=1.3248 C24-H45=1.0773 C24-H46=1.0764 C25-C24=1.3248 C25-C26=1.5003 C25-C27=1.5091 C26-C25=1.5003 C26-H47=1.0874 C26-H48=1.0870 C26-H49=1.0908 C27-C25=1.5091 C27-C28=1.5594 C27-H50=1.0937 C27-H51=1.0912 C28-N1=1.4703 C28-C27=1.5594 C28-C29=1.5384 C28-C30=1.5279 C29-C28=1.5384 C29-H52=1.0857 C29-H53=1.0885 C29-H54=1.0863 C30-C28=1.5279 C30-H55=1.0883 C30-H56=1.0903 C30-H57=1.0864 C31-C32=1.3272 C31-H58=1.0780 C31-H59=1.0775 C32-C31=1.3272 C32-C33=1.4989 C32-C34=1.5052 C33-C32=1.4989 C33-H60=1.0908 C33-H61=1.0874 C33-H62=1.0869 C34-C32=1.5052 C34-C35=1.5564 C34-H63=1.0924 C34-H64=1.0902 C35-N7=1.4637 C35-C34=1.5564 C35-C36=1.5448 C35-C37=1.5333 C36-C35=1.5448 C36-H65=1.0866 C36-H66=1.0883 C36-H67=1.0867 C37-C35=1.5333 C37-H68=1.0876 C37-H69=1.0850 C37-H70=1.0914 C38-C39=1.3241 C38-H71=1.0772 C38-H72=1.0771 C39-C38=1.3241 C39-C40=1.4978 C39-C41=1.5034 C40-C39=1.4978 C40-H73=1.0947 C40-H74=1.0910 C40-H75=1.0871 C41-C39=1.5034 C41-C42=1.5632 C41-H76=1.0907 C41-H77=1.0915 C42-N9=1.4774 C42-C41=1.5632 C42-C43=1.5445 C42-C44=1.5291 C43-C42=1.5445 C43-H78=1.0869 C43-H79=1.0865 C43-H80=1.0890 C44-C42=1.5291 C44-H81=1.0887 C44-H82=1.0868 C44-H83=1.0872 H45-C24=1.0773 H46-C24=1.0764 H47-C26=1.0874 H48-C26=1.0870 H49-C26=1.0908 H50-C27=1.0937 H51-C27=1.0912 H52-C29=1.0857 H53-C29=1.0885 H54-C29=1.0863 H55-C30=1.0883 H56-C30=1.0903 H57-C30=1.0864 H58-C31=1.0780 H59-C31=1.0775 H60-C33=1.0908 H61-C33=1.0874 H62-C33=1.0869 H63-C34=1.0924 H64-C34=1.0902 H65-C36=1.0866 H66-C36=1.0883 H67-C36=1.0867 H68-C37=1.0876 H69-C37=1.0850 H70-C37=1.0914 H71-C38=1.0772 H72-C38=1.0771 H73-C40=1.0947 H74-C40=1.0910 H75-C40=1.0871 H76-C41=1.0907 H77-C41=1.0915 H78-C43=1.0869 H79-C43=1.0865 H80-C43=1.0890 H81-C44=1.0887 H82-C44=1.0868 H83-C44=1.0872 N84-Mo8=1.7192 N84-H85=1.0132 H85-N84=1.0132 C H Rav=1.0891 sigma=0.0059 Rmin=1.0764 Rmax=1.1021 51 C C Rav=1.4982 sigma=0.0731 Rmin=1.3241 Rmax=1.5632 21 N H Rav=1.0132 sigma=0.0000 Rmin=1.0132 Rmax=1.0132 1 N C Rav=1.4644 sigma=0.0060 Rmin=1.4576 Rmax=1.4774 9 Mo C Rav=2.8664 sigma=0.0000 Rmin=2.8664 Rmax=2.8664 1 Mo N Rav=1.9915 sigma=0.2283 Rmin=1.7192 Rmax=2.4136 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.63 C28-N1-C2=113.25 C28-N1-Mo8=132.12 C3-C2-N1=108.81 Mo8-C2-N1= 37.83 Mo8-C2-C3= 85.99 H20-C2-N1=112.15 H20-C2-C3=108.96 H20-C2-Mo8=149.87 H21-C2-N1=110.11 H21-C2-C3=109.59 H21-C2-Mo8= 91.15 H21-C2-H20=107.18 N4-C3-C2=106.87 H22-C3-C2=108.66 H22-C3-N4=109.83 H23-C3-C2=111.67 H23-C3-N4=111.80 H23-C3-H22=107.97 C5-N4-C3=111.60 Mo8-N4-C3=106.13 Mo8-N4-C5=109.47 C11-N4-C3=111.80 C11-N4-C5=111.76 C11-N4-Mo8=105.72 C6-C5-N4=106.11 H18-C5-N4=109.70 H18-C5-C6=108.65 H19-C5-N4=111.90 H19-C5-C6=112.20 H19-C5-H18=108.22 N7-C6-C5=106.59 H16-C6-C5=110.25 H16-C6-N7=112.99 H17-C6-C5=109.61 H17-C6-N7=110.73 H17-C6-H16=106.68 Mo8-N7-C6=116.63 C35-N7-C6=114.44 C35-N7-Mo8=128.86 C2-Mo8-N1= 27.54 N4-Mo8-N1= 76.80 N4-Mo8-C2= 53.29 N7-Mo8-N1=106.67 N7-Mo8-C2= 84.84 N7-Mo8-N4= 73.08 N9-Mo8-N1=107.84 N9-Mo8-C2=110.47 N9-Mo8-N4= 77.20 N9-Mo8-N7=127.03 N84-Mo8-N1=104.33 N84-Mo8-C2=127.31 N84-Mo8-N4=177.92 N84-Mo8-N7=104.88 N84-Mo8-N9=103.97 C10-N9-Mo8=116.02 C42-N9-Mo8=131.59 C42-N9-C10=110.63 C11-C10-N9=109.77 H12-C10-N9=112.07 H12-C10-C11=108.07 H13-C10-N9=110.21 H13-C10-C11=109.89 H13-C10-H12=106.76 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=303.98 C3-C2-N1-C28=123.66 Mo8-C2-N1-C28=179.68 H20-C2-N1-Mo8=183.37 H20-C2-N1-C28= 3.05 H21-C2-N1-Mo8= 64.11 H21-C2-N1-C28=243.79 N4-C3-C2-N1= 53.61 N4-C3-C2-Mo8= 22.95 N4-C3-C2-H20=176.16 N4-C3-C2-H21=293.16 H22-C3-C2-N1=295.14 H22-C3-C2-Mo8=264.49 H22-C3-C2-H20= 57.70 H22-C3-C2-H21=174.69 H23-C3-C2-N1=176.16 H23-C3-C2-Mo8=145.51 H23-C3-C2-H20=298.72 H23-C3-C2-H21= 55.71 C5-N4-C3-C2= 90.44 C5-N4-C3-H22=208.14 C5-N4-C3-H23=327.98 Mo8-N4-C3-C2=331.25 Mo8-N4-C3-H22= 88.95 Mo8-N4-C3-H23=208.78 C11-N4-C3-C2=216.45 C11-N4-C3-H22=334.15 C11-N4-C3-H23= 93.98 C6-C5-N4-C3=221.77 C6-C5-N4-Mo8=338.96 C6-C5-N4-C11= 95.75 H18-C5-N4-C3=338.96 H18-C5-N4-Mo8= 96.16 H18-C5-N4-C11=212.94 H19-C5-N4-C3= 99.09 H19-C5-N4-Mo8=216.29 H19-C5-N4-C11=333.07 N7-C6-C5-N4= 48.15 N7-C6-C5-H18=290.25 N7-C6-C5-H19=170.64 H16-C6-C5-N4=171.12 H16-C6-C5-H18= 53.23 H16-C6-C5-H19=293.62 H17-C6-C5-N4=288.27 H17-C6-C5-H18=170.38 H17-C6-C5-H19= 50.76 Mo8-N7-C6-C5=298.16 Mo8-N7-C6-H16=176.92 Mo8-N7-C6-H17= 57.32 C35-N7-C6-C5=120.74 C35-N7-C6-H16=359.50 C35-N7-C6-H17=239.89 C2-Mo8-N1-C28=180.40 N4-Mo8-N1-C2= 28.55 N4-Mo8-N1-C28=208.95 N7-Mo8-N1-C2=321.03 N7-Mo8-N1-C28=141.43 N9-Mo8-N1-C2=100.22 N9-Mo8-N1-C28=280.62 N84-Mo8-N1-C2=210.34 N84-Mo8-N1-C28= 30.74 N1-Mo8-N4-C3= 1.80 N1-Mo8-N4-C5=241.22 N1-Mo8-N4-C11=120.68 C2-Mo8-N4-C3= 17.80 C2-Mo8-N4-C5=257.22 C2-Mo8-N4-C11=136.68 N7-Mo8-N4-C3=114.10 N7-Mo8-N4-C5=353.52 N7-Mo8-N4-C11=232.98 N9-Mo8-N4-C3=249.72 N9-Mo8-N4-C5=129.14 N9-Mo8-N4-C11= 8.60 N84-Mo8-N4-C3=125.15 N84-Mo8-N4-C5= 4.57 N84-Mo8-N4-C11=244.03 N1-Mo8-N7-C6=106.66 N1-Mo8-N7-C35=283.65 C2-Mo8-N7-C6= 89.69 C2-Mo8-N7-C35=266.67 N4-Mo8-N7-C6= 36.56 N4-Mo8-N7-C35=213.54 N9-Mo8-N7-C6=337.86 N9-Mo8-N7-C35=154.85 N84-Mo8-N7-C6=216.97 N84-Mo8-N7-C35= 33.95 C10-N9-Mo8-N1=309.72 C10-N9-Mo8-C2=338.77 C10-N9-Mo8-N4= 21.11 C10-N9-Mo8-N7= 78.07 C10-N9-Mo8-N84=199.35 C42-N9-Mo8-N1=112.95 C42-N9-Mo8-C2=142.00 C42-N9-Mo8-N4=184.34 C42-N9-Mo8-N7=241.29 C42-N9-Mo8-N84= 2.58 C11-C10-N9-Mo8=311.52 C11-C10-N9-C42=144.86 H12-C10-N9-Mo8=191.43 H12-C10-N9-C42= 24.76 H13-C10-N9-Mo8= 72.69 H13-C10-N9-C42=266.02 CMA Distance (Angstroems) --------------------------- R(CMA): 1.7192 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 190 : : # atomic orbitals 189 : : # shells 119 : : # electrons 190 : : 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 -102.2684327 -0.102268E+03 0.155E-04 2.40 0.0 T 2 -102.2684327 0.393754E-09 0.340E-04 2.40 31.9 T 3 -102.2684327 -0.538833E-09 0.379E-05 2.40 286.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7128544 -19.3978 ... ... ... ... 89 2.0000 -0.4141084 -11.2685 90 2.0000 -0.4104352 -11.1685 91 2.0000 -0.4036629 -10.9842 92 2.0000 -0.4002370 -10.8910 93 2.0000 -0.3876934 -10.5497 94 2.0000 -0.3848033 -10.4710 95 2.0000 -0.3762057 -10.2371 (HOMO) 96 -0.2878474 -7.8327 (LUMO) 97 -0.2693905 -7.3305 98 -0.2208053 -6.0084 99 -0.2133511 -5.8056 100 -0.2086593 -5.6779 ... ... ... 189 1.9089013 51.9438 ------------------------------------------------------------- HL-Gap 0.0883582 Eh 2.4043 eV Fermi-level -0.3320266 Eh -9.0349 eV SCC (total) 0 d, 0 h, 0 min, 0.050 sec SCC setup ... 0 min, 0.001 sec ( 2.778%) Dispersion ... 0 min, 0.001 sec ( 1.195%) classical contributions ... 0 min, 0.000 sec ( 0.237%) integral evaluation ... 0 min, 0.006 sec ( 11.173%) iterations ... 0 min, 0.015 sec ( 28.905%) molecular gradient ... 0 min, 0.027 sec ( 54.391%) printout ... 0 min, 0.001 sec ( 1.282%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -100.828871870986 Eh :: :: total w/o Gsasa/hb -100.801545194136 Eh :: :: gradient norm 0.000538605261 Eh/a0 :: :: HOMO-LUMO gap 2.404349871472 eV :: ::.................................................:: :: SCC energy -102.268432704653 Eh :: :: -> isotropic ES 0.124827756733 Eh :: :: -> anisotropic ES 0.017266235566 Eh :: :: -> anisotropic XC 0.067362410964 Eh :: :: -> dispersion -0.111909451189 Eh :: :: -> Gsolv -0.070411402498 Eh :: :: -> Gelec -0.043084725648 Eh :: :: -> Gsasa -0.031850556722 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.433299938127 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00054 estimated CPU time 14.41 min estimated wall time 1.80 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 21.26 25.28 33.62 37.84 41.50 47.12 eigval : 52.78 67.02 71.39 83.60 97.77 108.91 eigval : 112.03 118.37 138.33 140.28 145.56 161.91 eigval : 164.00 171.05 174.29 184.09 190.24 196.72 eigval : 201.43 206.48 215.82 225.17 227.41 233.41 eigval : 239.14 250.24 256.92 264.19 269.81 277.65 eigval : 283.05 298.55 313.13 320.29 328.01 337.64 eigval : 341.01 356.04 363.26 380.35 381.72 387.67 eigval : 389.14 402.65 405.18 414.06 421.15 429.21 eigval : 435.80 447.76 451.47 459.47 462.37 469.33 eigval : 476.75 481.73 514.34 529.01 549.46 554.25 eigval : 557.56 566.40 588.39 591.56 603.05 679.99 eigval : 698.74 701.29 705.50 714.65 775.61 798.19 eigval : 804.42 817.44 858.57 864.78 872.77 876.33 eigval : 884.48 886.50 898.54 902.88 904.06 908.43 eigval : 914.53 917.19 939.61 945.61 947.01 954.09 eigval : 955.14 960.41 969.85 975.60 976.95 979.51 eigval : 980.82 988.76 991.07 996.85 1001.69 1007.35 eigval : 1010.34 1016.09 1027.03 1028.84 1034.61 1038.32 eigval : 1041.34 1045.77 1047.73 1052.98 1055.28 1069.48 eigval : 1082.80 1091.52 1097.43 1129.69 1131.44 1137.01 eigval : 1137.54 1141.50 1157.98 1162.69 1163.74 1180.84 eigval : 1186.09 1194.07 1208.74 1212.64 1218.64 1228.67 eigval : 1241.86 1245.67 1247.58 1251.08 1256.40 1278.47 eigval : 1284.49 1285.82 1297.78 1305.17 1308.62 1309.65 eigval : 1315.54 1328.23 1332.34 1335.20 1341.16 1383.66 eigval : 1384.55 1390.31 1394.13 1395.68 1397.75 1404.88 eigval : 1409.03 1411.41 1413.05 1420.36 1421.88 1455.52 eigval : 1457.65 1459.58 1461.36 1462.85 1464.32 1467.24 eigval : 1470.34 1470.53 1471.63 1473.12 1474.68 1475.67 eigval : 1476.05 1478.30 1479.50 1482.43 1484.55 1486.26 eigval : 1487.09 1490.49 1492.66 1495.14 1496.47 1506.82 eigval : 1507.61 1518.01 1708.61 1719.28 1725.50 2833.35 eigval : 2845.22 2859.07 2891.21 2911.32 2922.17 2929.63 eigval : 2952.02 2956.16 2960.14 2968.92 2969.29 2971.18 eigval : 2972.79 2975.79 2981.69 2983.37 2984.17 2988.15 eigval : 2990.47 2992.63 2993.98 2997.06 2999.39 3013.40 eigval : 3016.75 3018.63 3020.41 3024.80 3027.65 3028.87 eigval : 3032.82 3034.85 3035.20 3036.53 3040.18 3041.17 eigval : 3042.36 3044.60 3044.70 3046.37 3048.78 3051.74 eigval : 3059.95 3060.49 3089.66 3100.10 3103.67 3113.19 eigval : 3119.64 3125.20 3402.47 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7128544 -19.3978 ... ... ... ... 83 2.0000 -0.4406837 -11.9916 84 2.0000 -0.4386980 -11.9376 85 2.0000 -0.4362104 -11.8699 86 2.0000 -0.4343617 -11.8196 87 2.0000 -0.4240182 -11.5381 88 2.0000 -0.4194688 -11.4143 89 2.0000 -0.4141084 -11.2685 90 2.0000 -0.4104353 -11.1685 91 2.0000 -0.4036629 -10.9842 92 2.0000 -0.4002369 -10.8910 93 2.0000 -0.3876934 -10.5497 94 2.0000 -0.3848033 -10.4710 95 2.0000 -0.3762057 -10.2371 (HOMO) 96 -0.2878474 -7.8327 (LUMO) 97 -0.2693905 -7.3305 98 -0.2208053 -6.0084 99 -0.2133511 -5.8056 100 -0.2086593 -5.6779 101 -0.2076630 -5.6508 102 -0.1861603 -5.0657 103 -0.1019047 -2.7730 104 -0.0559126 -1.5215 105 -0.0123121 -0.3350 106 -0.0080019 -0.2177 ... ... ... 189 1.9089012 51.9438 ------------------------------------------------------------- HL-Gap 0.0883583 Eh 2.4044 eV Fermi-level -0.3320265 Eh -9.0349 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.253 26.583 7.658 2 6 C 3.926 0.006 20.412 6.421 3 6 C 3.779 -0.008 20.750 6.490 4 7 N 3.404 -0.132 23.857 7.254 5 6 C 3.772 -0.007 20.742 6.490 6 6 C 3.902 0.010 20.353 6.413 7 7 N 2.680 -0.261 26.759 7.683 8 42 Mo 4.733 0.656 354.385 38.719 9 7 N 2.673 -0.265 26.870 7.699 10 6 C 3.883 0.010 20.360 6.415 11 6 C 3.781 -0.005 20.682 6.479 12 1 H 0.924 0.061 2.189 2.313 13 1 H 0.923 0.051 2.309 2.376 14 1 H 0.924 0.071 2.075 2.253 15 1 H 0.923 0.053 2.287 2.365 16 1 H 0.924 0.065 2.138 2.287 17 1 H 0.923 0.056 2.251 2.346 18 1 H 0.924 0.071 2.078 2.255 19 1 H 0.924 0.057 2.233 2.337 20 1 H 0.924 0.066 2.130 2.283 21 1 H 0.923 0.058 2.226 2.333 22 1 H 0.924 0.070 2.082 2.256 23 1 H 0.924 0.056 2.250 2.346 24 6 C 2.844 -0.110 30.785 9.093 25 6 C 2.935 0.018 27.599 8.616 26 6 C 3.759 -0.117 22.789 6.806 27 6 C 3.810 -0.075 21.921 6.664 28 6 C 3.865 0.092 19.026 6.203 29 6 C 3.758 -0.121 22.872 6.818 30 6 C 3.767 -0.128 22.986 6.833 31 6 C 2.844 -0.108 30.728 9.085 32 6 C 2.936 0.027 27.397 8.584 33 6 C 3.759 -0.120 22.844 6.814 34 6 C 3.811 -0.081 22.035 6.682 35 6 C 3.881 0.093 19.006 6.198 36 6 C 3.760 -0.118 22.809 6.809 37 6 C 3.773 -0.130 23.026 6.838 38 6 C 2.844 -0.109 30.758 9.089 39 6 C 2.935 0.019 27.592 8.615 40 6 C 3.758 -0.108 22.620 6.781 41 6 C 3.813 -0.079 22.000 6.676 42 6 C 3.861 0.091 19.039 6.205 43 6 C 3.759 -0.121 22.865 6.817 44 6 C 3.764 -0.129 23.020 6.839 45 1 H 0.926 0.029 2.607 2.525 46 1 H 0.926 0.035 2.512 2.478 47 1 H 0.925 0.056 2.247 2.344 48 1 H 0.925 0.041 2.432 2.439 49 1 H 0.924 0.048 2.339 2.392 50 1 H 0.924 0.051 2.305 2.374 51 1 H 0.924 0.047 2.352 2.398 52 1 H 0.925 0.060 2.205 2.322 53 1 H 0.925 0.053 2.280 2.362 54 1 H 0.925 0.045 2.380 2.413 55 1 H 0.925 0.071 2.071 2.250 56 1 H 0.924 0.072 2.064 2.247 57 1 H 0.925 0.071 2.071 2.251 58 1 H 0.926 0.050 2.321 2.383 59 1 H 0.926 0.041 2.439 2.442 60 1 H 0.924 0.054 2.269 2.356 61 1 H 0.925 0.059 2.212 2.326 62 1 H 0.925 0.046 2.370 2.407 63 1 H 0.924 0.050 2.314 2.379 64 1 H 0.925 0.060 2.202 2.321 65 1 H 0.925 0.046 2.375 2.410 66 1 H 0.925 0.048 2.341 2.393 67 1 H 0.925 0.056 2.249 2.345 68 1 H 0.925 0.066 2.134 2.284 69 1 H 0.925 0.080 1.976 2.198 70 1 H 0.924 0.069 2.096 2.264 71 1 H 0.926 0.032 2.561 2.503 72 1 H 0.926 0.031 2.572 2.508 73 1 H 0.924 0.063 2.162 2.299 74 1 H 0.924 0.048 2.350 2.397 75 1 H 0.925 0.045 2.381 2.413 76 1 H 0.924 0.054 2.275 2.358 77 1 H 0.924 0.047 2.359 2.402 78 1 H 0.925 0.046 2.371 2.408 79 1 H 0.925 0.054 2.274 2.358 80 1 H 0.925 0.053 2.287 2.365 81 1 H 0.925 0.073 2.054 2.241 82 1 H 0.925 0.065 2.140 2.287 83 1 H 0.925 0.068 2.110 2.272 84 7 N 1.717 -0.439 32.383 8.417 85 1 H 0.860 0.187 1.174 1.697 Mol. C6AA /au·bohr⁶ : 63326.607018 Mol. C8AA /au·bohr⁸ : 1656336.128087 Mol. α(0) /au : 390.759418 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 3.371 -- 8 Mo 1.139 2 C 0.994 28 C 0.966 2 6 C 3.984 -- 1 N 0.994 3 C 0.985 20 H 0.953 21 H 0.930 3 6 C 3.973 -- 2 C 0.985 4 N 0.977 23 H 0.965 22 H 0.954 4 7 N 3.392 -- 11 C 0.978 5 C 0.977 3 C 0.977 8 Mo 0.296 5 6 C 3.973 -- 6 C 0.983 4 N 0.977 19 H 0.965 18 H 0.958 6 6 C 3.984 -- 7 N 0.996 5 C 0.983 16 H 0.953 17 H 0.925 7 7 N 3.374 -- 8 Mo 1.127 6 C 0.996 35 C 0.976 8 42 Mo 7.226 -- 84 N 2.221 1 N 1.139 7 N 1.127 9 N 1.111 4 N 0.296 9 7 N 3.354 -- 8 Mo 1.111 10 C 0.994 42 C 0.969 10 6 C 3.985 -- 9 N 0.994 11 C 0.990 12 H 0.949 13 H 0.933 11 6 C 3.974 -- 10 C 0.990 4 N 0.978 15 H 0.965 14 H 0.951 12 1 H 0.996 -- 10 C 0.949 13 1 H 0.996 -- 10 C 0.933 14 1 H 0.994 -- 11 C 0.951 15 1 H 0.996 -- 11 C 0.965 16 1 H 0.995 -- 6 C 0.953 17 1 H 0.995 -- 6 C 0.925 18 1 H 0.994 -- 5 C 0.958 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.995 -- 2 C 0.953 21 1 H 0.995 -- 2 C 0.930 22 1 H 0.994 -- 3 C 0.954 23 1 H 0.995 -- 3 C 0.965 24 6 C 3.985 -- 25 C 1.926 45 H 0.976 46 H 0.975 25 6 C 3.984 -- 24 C 1.926 26 C 1.026 27 C 1.007 26 6 C 3.995 -- 25 C 1.026 48 H 0.985 47 H 0.970 49 H 0.968 27 6 C 3.992 -- 25 C 1.007 51 H 0.963 50 H 0.959 28 C 0.944 28 6 C 3.972 -- 30 C 0.987 29 C 0.983 1 N 0.966 27 C 0.944 29 6 C 3.990 -- 28 C 0.983 52 H 0.980 54 H 0.978 53 H 0.975 30 6 C 3.989 -- 28 C 0.987 57 H 0.976 55 H 0.955 56 H 0.939 31 6 C 3.985 -- 32 C 1.892 59 H 0.970 58 H 0.941 32 6 C 3.985 -- 31 C 1.892 33 C 1.028 34 C 1.010 33 6 C 3.995 -- 32 C 1.028 62 H 0.984 61 H 0.969 60 H 0.965 34 6 C 3.992 -- 32 C 1.010 64 H 0.971 63 H 0.962 35 C 0.942 35 6 C 3.974 -- 37 C 0.984 36 C 0.978 7 N 0.976 34 C 0.942 36 6 C 3.991 -- 67 H 0.981 35 C 0.978 65 H 0.977 66 H 0.976 37 6 C 3.989 -- 35 C 0.984 68 H 0.979 70 H 0.947 69 H 0.942 38 6 C 3.985 -- 39 C 1.924 71 H 0.976 72 H 0.975 39 6 C 3.988 -- 38 C 1.924 40 C 1.024 41 C 1.013 40 6 C 3.994 -- 39 C 1.024 75 H 0.984 74 H 0.970 73 H 0.925 41 6 C 3.991 -- 39 C 1.013 76 H 0.970 77 H 0.952 42 C 0.947 42 6 C 3.974 -- 44 C 0.989 43 C 0.977 9 N 0.969 41 C 0.947 43 6 C 3.990 -- 79 H 0.983 78 H 0.983 42 C 0.977 80 H 0.968 44 6 C 3.990 -- 42 C 0.989 82 H 0.978 83 H 0.959 81 H 0.947 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.975 47 1 H 0.997 -- 26 C 0.970 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.997 -- 27 C 0.959 51 1 H 0.998 -- 27 C 0.963 52 1 H 0.996 -- 29 C 0.980 53 1 H 0.997 -- 29 C 0.975 54 1 H 0.998 -- 29 C 0.978 55 1 H 0.994 -- 30 C 0.955 56 1 H 0.994 -- 30 C 0.939 57 1 H 0.994 -- 30 C 0.976 58 1 H 0.997 -- 31 C 0.941 59 1 H 0.998 -- 31 C 0.970 60 1 H 0.997 -- 33 C 0.965 61 1 H 0.996 -- 33 C 0.969 62 1 H 0.998 -- 33 C 0.984 63 1 H 0.997 -- 34 C 0.962 64 1 H 0.996 -- 34 C 0.971 65 1 H 0.998 -- 36 C 0.977 66 1 H 0.996 -- 36 C 0.976 67 1 H 0.996 -- 36 C 0.981 68 1 H 0.995 -- 37 C 0.979 69 1 H 0.992 -- 37 C 0.942 70 1 H 0.994 -- 37 C 0.947 71 1 H 0.998 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.975 73 1 H 0.995 -- 40 C 0.925 74 1 H 0.998 -- 40 C 0.970 75 1 H 0.998 -- 40 C 0.984 76 1 H 0.997 -- 41 C 0.970 77 1 H 0.998 -- 41 C 0.952 78 1 H 0.998 -- 43 C 0.983 79 1 H 0.997 -- 43 C 0.983 80 1 H 0.996 -- 43 C 0.968 81 1 H 0.994 -- 44 C 0.947 82 1 H 0.995 -- 44 C 0.978 83 1 H 0.995 -- 44 C 0.959 84 7 N 3.400 -- 8 Mo 2.221 85 H 0.911 85 1 H 0.964 -- 84 N 0.911 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.077 -9.007 6.338 full: -7.850 -9.681 5.794 34.936 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 14.016 109.530 26.749 -74.574 -79.924 -40.765 q+dip: 7.855 114.673 43.285 -65.642 -79.931 -51.140 full: 8.108 114.502 43.886 -66.238 -79.317 -51.994 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 542.6960929 center of mass at/Å : -4.1112898 -4.3279211 4.0337896 moments of inertia/u·Å² : 0.3351496E+04 0.4392260E+04 0.5588585E+04 rotational constants/cm⁻¹ : 0.5029882E-02 0.3838031E-02 0.3016440E-02 * 74 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4578253 2 6 C 3 6 C 1.5260509 3 6 C 4 7 N 1.4643557 4 7 N 5 6 C 1.4666514 5 6 C 6 6 C 1.5271190 6 6 C 7 7 N 1.4576354 1 7 N 8 42 Mo 1.9340924 7 7 N 8 42 Mo 1.9279033 8 42 Mo 9 7 N 1.9626289 (max) 9 7 N 10 6 C 1.4621527 4 7 N 11 6 C 1.4597449 10 6 C 11 6 C 1.5212500 10 6 C 12 1 H 1.0929640 10 6 C 13 1 H 1.1021395 11 6 C 14 1 H 1.0945478 11 6 C 15 1 H 1.0992191 6 6 C 16 1 H 1.0911977 6 6 C 17 1 H 1.1004960 5 6 C 18 1 H 1.0930680 5 6 C 19 1 H 1.0963754 2 6 C 20 1 H 1.0912891 2 6 C 21 1 H 1.1016379 3 6 C 22 1 H 1.0931165 3 6 C 23 1 H 1.0972486 24 6 C 25 6 C 1.3248324 1 7 N 28 6 C 1.4703169 28 6 C 29 6 C 1.5383620 28 6 C 30 6 C 1.5278703 31 6 C 32 6 C 1.3271878 7 7 N 35 6 C 1.4637060 35 6 C 37 6 C 1.5332629 38 6 C 39 6 C 1.3241263 9 7 N 42 6 C 1.4774062 42 6 C 44 6 C 1.5291303 24 6 C 45 1 H 1.0772805 24 6 C 46 1 H 1.0764198 (min) 26 6 C 47 1 H 1.0873809 26 6 C 48 1 H 1.0869634 26 6 C 49 1 H 1.0908299 27 6 C 50 1 H 1.0936948 27 6 C 51 1 H 1.0912387 29 6 C 52 1 H 1.0856979 29 6 C 53 1 H 1.0884998 29 6 C 54 1 H 1.0863067 30 6 C 55 1 H 1.0882519 30 6 C 56 1 H 1.0903242 30 6 C 57 1 H 1.0864332 31 6 C 58 1 H 1.0779990 31 6 C 59 1 H 1.0775253 33 6 C 60 1 H 1.0907804 33 6 C 61 1 H 1.0874131 33 6 C 62 1 H 1.0868648 34 6 C 63 1 H 1.0923711 34 6 C 64 1 H 1.0901674 36 6 C 65 1 H 1.0865779 36 6 C 66 1 H 1.0882824 36 6 C 67 1 H 1.0866674 37 6 C 68 1 H 1.0875677 37 6 C 69 1 H 1.0849792 37 6 C 70 1 H 1.0914147 38 6 C 71 1 H 1.0772311 38 6 C 72 1 H 1.0770784 40 6 C 73 1 H 1.0946526 40 6 C 74 1 H 1.0909914 40 6 C 75 1 H 1.0871245 41 6 C 76 1 H 1.0906786 41 6 C 77 1 H 1.0915029 43 6 C 78 1 H 1.0869121 43 6 C 79 1 H 1.0865484 43 6 C 80 1 H 1.0890059 44 6 C 81 1 H 1.0887089 44 6 C 82 1 H 1.0867945 44 6 C 83 1 H 1.0872030 8 42 Mo 84 7 N 1.7191576 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0891307 1.1021395 1.0764198 6 C 6 C 10 1.4679192 1.5383620 1.3241263 6 C 7 N 9 1.4644216 1.4774062 1.4576354 7 N 42 Mo 4 1.8859455 1.9626289 1.7191576 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 21.26 25.28 33.62 37.84 41.50 47.12 eigval : 52.78 67.02 71.39 83.60 97.77 108.91 eigval : 112.03 118.37 138.33 140.28 145.56 161.91 eigval : 164.00 171.05 174.29 184.09 190.24 196.72 eigval : 201.43 206.48 215.82 225.17 227.41 233.41 eigval : 239.14 250.24 256.92 264.19 269.81 277.65 eigval : 283.05 298.55 313.13 320.29 328.01 337.64 eigval : 341.01 356.04 363.26 380.35 381.72 387.67 eigval : 389.14 402.65 405.18 414.06 421.15 429.21 eigval : 435.80 447.76 451.47 459.47 462.37 469.33 eigval : 476.75 481.73 514.34 529.01 549.46 554.25 eigval : 557.56 566.40 588.39 591.56 603.05 679.99 eigval : 698.74 701.29 705.50 714.65 775.61 798.19 eigval : 804.42 817.44 858.57 864.78 872.77 876.33 eigval : 884.48 886.50 898.54 902.88 904.06 908.43 eigval : 914.53 917.19 939.61 945.61 947.01 954.09 eigval : 955.14 960.41 969.85 975.60 976.95 979.51 eigval : 980.82 988.76 991.07 996.85 1001.69 1007.35 eigval : 1010.34 1016.09 1027.03 1028.84 1034.61 1038.32 eigval : 1041.34 1045.77 1047.73 1052.98 1055.28 1069.48 eigval : 1082.80 1091.52 1097.43 1129.69 1131.44 1137.01 eigval : 1137.54 1141.50 1157.98 1162.69 1163.74 1180.84 eigval : 1186.09 1194.07 1208.74 1212.64 1218.64 1228.67 eigval : 1241.86 1245.67 1247.58 1251.08 1256.40 1278.47 eigval : 1284.49 1285.82 1297.78 1305.17 1308.62 1309.65 eigval : 1315.54 1328.23 1332.34 1335.20 1341.16 1383.66 eigval : 1384.55 1390.31 1394.13 1395.68 1397.75 1404.88 eigval : 1409.03 1411.41 1413.05 1420.36 1421.88 1455.52 eigval : 1457.65 1459.58 1461.36 1462.85 1464.32 1467.24 eigval : 1470.34 1470.53 1471.63 1473.12 1474.68 1475.67 eigval : 1476.05 1478.30 1479.50 1482.43 1484.55 1486.26 eigval : 1487.09 1490.49 1492.66 1495.14 1496.47 1506.82 eigval : 1507.61 1518.01 1708.61 1719.28 1725.50 2833.35 eigval : 2845.22 2859.07 2891.21 2911.32 2922.17 2929.63 eigval : 2952.02 2956.16 2960.14 2968.92 2969.29 2971.18 eigval : 2972.79 2975.79 2981.69 2983.37 2984.17 2988.15 eigval : 2990.47 2992.63 2993.98 2997.06 2999.39 3013.40 eigval : 3016.75 3018.63 3020.41 3024.80 3027.65 3028.87 eigval : 3032.82 3034.85 3035.20 3036.53 3040.18 3041.17 eigval : 3042.36 3044.60 3044.70 3046.37 3048.78 3051.74 eigval : 3059.95 3060.49 3089.66 3100.10 3103.67 3113.19 eigval : 3119.64 3125.20 3402.47 reduced masses (amu) 1: 11.99 2: 24.96 3: 19.23 4: 16.88 5: 16.10 6: 20.26 7: 10.87 8: 10.96 9: 10.00 10: 15.83 11: 10.66 12: 13.51 13: 10.54 14: 14.60 15: 11.82 16: 11.02 17: 12.15 18: 10.58 19: 7.39 20: 19.33 21: 5.38 22: 8.79 23: 6.10 24: 13.33 25: 8.76 26: 13.70 27: 28.93 28: 12.56 29: 11.75 30: 8.88 31: 16.19 32: 11.32 33: 9.77 34: 11.83 35: 11.43 36: 11.01 37: 12.18 38: 5.94 39: 24.58 40: 14.62 41: 17.51 42: 20.35 43: 11.08 44: 6.62 45: 10.31 46: 9.93 47: 9.63 48: 13.58 49: 12.86 50: 4.03 51: 10.01 52: 9.10 53: 8.99 54: 8.85 55: 8.54 56: 8.79 57: 7.82 58: 7.60 59: 9.09 60: 9.13 61: 8.71 62: 8.28 63: 9.86 64: 8.08 65: 8.73 66: 8.56 67: 9.09 68: 10.02 69: 9.35 70: 10.35 71: 10.21 72: 8.76 73: 10.06 74: 10.34 75: 8.88 76: 10.29 77: 9.73 78: 3.90 79: 2.98 80: 2.97 81: 3.07 82: 3.38 83: 6.74 84: 8.92 85: 8.96 86: 8.84 87: 6.73 88: 7.10 89: 6.89 90: 4.39 91: 7.50 92: 8.77 93: 4.34 94: 5.75 95: 4.68 96: 7.15 97: 6.41 98: 7.23 99: 5.15 100: 6.47 101: 7.23 102: 5.28 103: 6.56 104: 6.21 105: 7.10 106: 5.51 107: 5.76 108: 6.93 109: 6.79 110: 6.67 111: 5.83 112: 5.67 113: 5.17 114: 6.03 115: 6.45 116: 21.87 117: 5.17 118: 4.55 119: 4.58 120: 4.86 121: 6.68 122: 4.55 123: 7.30 124: 6.71 125: 5.88 126: 9.33 127: 10.38 128: 10.37 129: 9.40 130: 5.03 131: 6.02 132: 5.09 133: 5.78 134: 6.43 135: 7.50 136: 7.82 137: 7.61 138: 6.20 139: 7.22 140: 6.14 141: 8.16 142: 6.15 143: 4.87 144: 4.53 145: 7.77 146: 7.34 147: 6.96 148: 7.47 149: 6.31 150: 6.25 151: 6.65 152: 8.21 153: 4.18 154: 5.18 155: 3.83 156: 4.38 157: 5.77 158: 3.91 159: 3.97 160: 3.87 161: 4.24 162: 3.33 163: 3.25 164: 3.20 165: 3.00 166: 2.94 167: 2.92 168: 2.92 169: 2.95 170: 2.86 171: 2.82 172: 2.62 173: 2.38 174: 1.91 175: 1.76 176: 1.79 177: 1.82 178: 1.91 179: 1.83 180: 1.70 181: 1.72 182: 1.59 183: 1.66 184: 1.80 185: 1.66 186: 1.73 187: 1.62 188: 1.69 189: 1.63 190: 1.73 191: 1.70 192: 1.67 193: 1.63 194: 1.61 195: 1.64 196: 1.66 197: 1.73 198: 1.67 199: 1.60 200: 1.62 201: 11.27 202: 11.26 203: 11.28 204: 1.75 205: 1.74 206: 1.75 207: 1.75 208: 1.76 209: 1.76 210: 1.72 211: 1.78 212: 1.68 213: 1.71 214: 1.83 215: 1.81 216: 1.69 217: 1.70 218: 1.70 219: 1.68 220: 1.71 221: 1.68 222: 1.70 223: 1.71 224: 1.80 225: 1.80 226: 1.61 227: 1.68 228: 1.75 229: 1.71 230: 1.77 231: 1.77 232: 1.77 233: 1.77 234: 1.86 235: 1.68 236: 1.63 237: 1.88 238: 1.90 239: 1.82 240: 1.71 241: 1.56 242: 1.66 243: 1.70 244: 1.65 245: 1.50 246: 1.45 247: 1.59 248: 1.67 249: 1.52 250: 1.53 251: 1.56 252: 2.07 253: 2.09 254: 2.05 255: 1.98 IR intensities (km·mol⁻¹) 1: 0.65 2: 1.40 3: 1.32 4: 1.33 5: 1.52 6: 1.03 7: 0.11 8: 0.07 9: 0.31 10: 0.20 11: 0.21 12: 0.10 13: 0.16 14: 0.23 15: 0.34 16: 0.56 17: 1.06 18: 3.89 19: 0.04 20: 1.19 21: 0.66 22: 0.12 23: 0.63 24: 1.09 25: 1.57 26: 0.50 27: 4.51 28: 0.81 29: 1.09 30: 1.52 31: 1.43 32: 0.67 33: 1.64 34: 7.62 35: 5.40 36: 2.17 37: 6.20 38: 2.03 39: 11.63 40: 9.34 41: 2.72 42: 11.88 43: 1.66 44: 6.76 45: 1.30 46: 6.11 47: 7.78 48: 4.84 49: 8.86 50: 10.34 51: 11.42 52: 7.47 53: 14.63 54: 7.43 55: 0.99 56: 4.80 57: 0.10 58: 3.96 59: 4.96 60: 6.51 61: 2.93 62: 1.55 63: 7.83 64: 2.17 65: 5.18 66: 4.46 67: 1.75 68: 2.44 69: 7.92 70: 24.57 71: 23.75 72: 4.20 73: 10.30 74: 9.84 75: 15.41 76: 16.39 77: 11.81 78: 94.04 79: 4.05 80: 1.31 81: 2.23 82: 71.64 83: 19.82 84: 19.46 85: 41.15 86: 4.37 87: 30.94 88: 16.22 89: 11.21 90: 34.06 91: 5.14 92: 0.78 93: 33.98 94: 0.97 95: 21.39 96: 1.24 97: 8.69 98: 3.06 99: 0.58 100: 10.81 101: 23.79 102: 0.81 103: 4.49 104: 13.18 105: 10.90 106: 1.84 107: 5.42 108: 1.43 109: 3.18 110: 18.02 111: 5.00 112: 5.12 113: 0.47 114: 17.13 115: 16.40 116: 55.43 117: 3.90 118: 3.43 119: 3.74 120: 6.10 121: 2.14 122: 2.11 123: 1.76 124: 10.75 125: 8.85 126: 24.63 127: 14.14 128: 43.80 129: 16.86 130: 47.19 131: 51.85 132: 58.75 133: 8.77 134: 5.01 135: 24.22 136: 40.68 137: 85.36 138: 63.67 139: 72.26 140: 26.16 141: 41.13 142: 19.27 143: 2.72 144: 61.82 145: 54.34 146: 20.64 147: 15.32 148: 24.25 149: 55.36 150: 10.53 151: 5.58 152: 16.85 153: 5.64 154: 30.60 155: 13.08 156: 17.92 157: 21.63 158: 0.43 159: 9.93 160: 4.82 161: 9.12 162: 5.91 163: 0.92 164: 5.28 165: 2.01 166: 13.77 167: 7.62 168: 5.21 169: 10.41 170: 16.02 171: 2.90 172: 7.56 173: 9.39 174: 3.14 175: 2.51 176: 1.87 177: 1.38 178: 1.76 179: 1.84 180: 0.62 181: 5.89 182: 0.89 183: 2.71 184: 1.71 185: 6.30 186: 2.25 187: 5.09 188: 4.16 189: 2.16 190: 4.66 191: 11.50 192: 1.60 193: 2.49 194: 2.48 195: 9.00 196: 0.01 197: 6.32 198: 1.63 199: 5.47 200: 4.63 201: 36.00 202: 30.31 203: 41.87 204: 32.53 205: 29.22 206: 28.93 207: 60.07 208: 60.44 209: 62.72 210: 42.15 211: 41.59 212: 13.06 213: 16.44 214: 48.76 215: 29.23 216: 7.99 217: 22.39 218: 11.25 219: 61.47 220: 9.44 221: 37.95 222: 48.92 223: 68.51 224: 38.91 225: 16.56 226: 45.61 227: 56.89 228: 24.41 229: 32.83 230: 2.49 231: 46.87 232: 63.94 233: 11.77 234: 44.20 235: 27.69 236: 33.01 237: 47.13 238: 27.96 239: 31.73 240: 38.69 241: 35.47 242: 56.68 243: 39.54 244: 12.88 245: 57.46 246: 49.04 247: 29.94 248: 14.29 249: 23.61 250: 36.87 251: 47.35 252: 72.78 253: 65.44 254: 63.17 255: 14.81 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 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 249 : : # 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 21.26 -1.94190 ( 3.16%) -1.30988 ( 96.84%) -1.32988 2 25.28 -1.83931 ( 6.13%) -1.25854 ( 93.87%) -1.29417 3 33.62 -1.67062 ( 16.98%) -1.17407 ( 83.02%) -1.25837 4 37.84 -1.60087 ( 24.69%) -1.13911 ( 75.31%) -1.25312 5 41.50 -1.54631 ( 32.18%) -1.11175 ( 67.82%) -1.25157 6 47.12 -1.47135 ( 44.09%) -1.07413 ( 55.91%) -1.24925 7 52.78 -1.40436 ( 55.40%) -1.04048 ( 44.60%) -1.24206 8 67.02 -1.26389 ( 76.34%) -0.96976 ( 23.66%) -1.19432 9 71.39 -1.22675 ( 80.61%) -0.95102 ( 19.39%) -1.17328 10 83.60 -1.13429 ( 88.66%) -0.90425 ( 11.34%) -1.10820 11 97.77 -1.04302 ( 93.60%) -0.85789 ( 6.40%) -1.03117 12 108.91 -0.98039 ( 95.75%) -0.82592 ( 4.25%) -0.97382 13 112.03 -0.96403 ( 96.18%) -0.81754 ( 3.82%) -0.95844 14 118.37 -0.93224 ( 96.92%) -0.80123 ( 3.08%) -0.92820 15 138.33 -0.84283 ( 98.32%) -0.75508 ( 1.68%) -0.84136 16 140.28 -0.83482 ( 98.41%) -0.75093 ( 1.59%) -0.83349 17 145.56 -0.81378 ( 98.63%) -0.73998 ( 1.37%) -0.81276 18 161.91 -0.75355 ( 99.10%) -0.70846 ( 0.90%) -0.75314 19 164.00 -0.74630 ( 99.14%) -0.70465 ( 0.86%) -0.74594 20 171.05 -0.72268 ( 99.28%) -0.69218 ( 0.72%) -0.72246 21 174.29 -0.71220 ( 99.33%) -0.68663 ( 0.67%) -0.71203 22 184.09 -0.68172 ( 99.46%) -0.67042 ( 0.54%) -0.68166 23 190.24 -0.66352 ( 99.53%) -0.66068 ( 0.47%) -0.66351 24 196.72 -0.64508 ( 99.58%) -0.65077 ( 0.42%) -0.64510 25 201.43 -0.63209 ( 99.62%) -0.64376 ( 0.38%) -0.63213 26 206.48 -0.61853 ( 99.66%) -0.63642 ( 0.34%) -0.61859 27 215.82 -0.59447 ( 99.71%) -0.62331 ( 0.29%) -0.59455 28 225.17 -0.57159 ( 99.76%) -0.61075 ( 0.24%) -0.57169 29 227.41 -0.56628 ( 99.77%) -0.60782 ( 0.23%) -0.56637 30 233.41 -0.55234 ( 99.79%) -0.60010 ( 0.21%) -0.55244 31 239.14 -0.53944 ( 99.81%) -0.59292 ( 0.19%) -0.53954 32 250.24 -0.51546 ( 99.84%) -0.57948 ( 0.16%) -0.51556 33 256.92 -0.50167 ( 99.86%) -0.57167 ( 0.14%) -0.50177 34 264.19 -0.48715 ( 99.87%) -0.56341 ( 0.13%) -0.48725 35 269.81 -0.47628 ( 99.88%) -0.55718 ( 0.12%) -0.47637 36 277.65 -0.46157 ( 99.89%) -0.54869 ( 0.11%) -0.46166 37 283.05 -0.45174 ( 99.90%) -0.54298 ( 0.10%) -0.45183 38 298.55 -0.42486 ( 99.92%) -0.52719 ( 0.08%) -0.42494 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.805E+16 23095.793 144.191 140.935 ROT 0.219E+08 888.752 2.981 36.571 INT 0.176E+24 23984.545 147.172 177.505 TR 0.122E+29 1481.254 4.968 44.739 TOT 25465.7990 152.1399 222.2444 929.8708 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.405823E-01 0.786850E+00 0.105596E+00 0.681255E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -100.147616894870 Eh :: ::.................................................:: :: total energy -100.828871870811 Eh :: :: zero point energy 0.746268148607 Eh :: :: G(RRHO) w/o ZPVE -0.065013172666 Eh :: :: G(RRHO) contrib. 0.681254975941 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -100.828871870811 Eh | | TOTAL ENTHALPY -100.042021388270 Eh | | TOTAL FREE ENERGY -100.147616894870 Eh | | GRADIENT NORM 0.000538569698 Eh/α | | HOMO-LUMO GAP 2.404352417054 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:43:16.064 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 16.940 sec * cpu-time: 0 d, 0 h, 2 min, 14.441 sec * ratio c/w: 7.936 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.057 sec * cpu-time: 0 d, 0 h, 0 min, 0.450 sec * ratio c/w: 7.908 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 2.791 sec * cpu-time: 0 d, 0 h, 0 min, 22.313 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.877 sec * cpu-time: 0 d, 0 h, 1 min, 50.192 sec * ratio c/w: 7.941 speedup