----------------------------------------------------------- | ===================== | | 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 12:34:32.239 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 147 : : # electrons 263 : : 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 -142.2912232 -0.142291E+03 0.596E+00 0.28 0.0 T 2 -141.6298829 0.661340E+00 0.600E+00 0.35 1.0 T 3 -143.8029427 -0.217306E+01 0.288E+00 0.32 1.0 T 4 -143.8290412 -0.260985E-01 0.185E+00 0.29 1.0 T 5 -143.8565857 -0.275446E-01 0.522E-01 0.20 1.0 T 6 -143.8605073 -0.392156E-02 0.539E-01 0.24 1.0 T 7 -143.8646223 -0.411503E-02 0.134E-01 0.23 1.0 T 8 -143.8649207 -0.298401E-03 0.959E-02 0.22 1.0 T 9 -143.8652434 -0.322704E-03 0.485E-02 0.23 1.0 T 10 -143.8652733 -0.298601E-04 0.165E-02 0.23 1.0 T 11 -143.8652776 -0.426986E-05 0.893E-03 0.23 1.2 T 12 -143.8652784 -0.818581E-06 0.430E-03 0.23 2.4 T 13 -143.8652793 -0.971169E-06 0.168E-03 0.23 6.2 T 14 -143.8652794 -0.495297E-07 0.104E-03 0.23 9.9 T 15 -143.8652794 -0.208275E-07 0.626E-04 0.23 16.5 T 16 -143.8652794 -0.382633E-08 0.270E-04 0.23 38.1 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7238749 -19.6976 ... ... ... ... 126 2.0000 -0.4113116 -11.1924 127 2.0000 -0.4098179 -11.1517 128 2.0000 -0.4027826 -10.9603 129 2.0000 -0.3928578 -10.6902 130 2.0000 -0.3856741 -10.4947 131 2.0000 -0.3837680 -10.4429 132 0.9885 -0.3386054 -9.2139 (HOMO) 133 0.0111 -0.3301109 -8.9828 (LUMO) 134 0.0004 -0.3269972 -8.8980 135 -0.2963052 -8.0629 136 -0.2900038 -7.8914 137 -0.2895910 -7.8802 ... ... ... 255 1.3726929 37.3529 ------------------------------------------------------------- HL-Gap 0.0084945 Eh 0.2311 eV Fermi-level -0.3477515 Eh -9.4628 eV SCC (total) 0 d, 0 h, 0 min, 0.260 sec SCC setup ... 0 min, 0.004 sec ( 1.365%) Dispersion ... 0 min, 0.004 sec ( 1.384%) classical contributions ... 0 min, 0.000 sec ( 0.131%) integral evaluation ... 0 min, 0.011 sec ( 4.325%) iterations ... 0 min, 0.197 sec ( 75.964%) molecular gradient ... 0 min, 0.042 sec ( 16.273%) printout ... 0 min, 0.001 sec ( 0.539%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.849149245494 Eh :: :: total w/o Gsasa/hb -141.801426200595 Eh :: :: gradient norm 0.088285019136 Eh/a0 :: :: HOMO-LUMO gap 0.231147792806 eV :: ::.................................................:: :: SCC energy -143.865279417565 Eh :: :: -> isotropic ES 0.157699837716 Eh :: :: -> anisotropic ES 0.013718269307 Eh :: :: -> anisotropic XC 0.113323355610 Eh :: :: -> dispersion -0.133854364688 Eh :: :: -> Gsolv -0.090597304808 Eh :: :: -> Gelec -0.042874259908 Eh :: :: -> Gsasa -0.052246924771 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.009850114100 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : 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 9.9946659806477017E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010091 0.010139 0.010267 0.010367 0.010428 0.010545 0.010606 0.010643 0.010883 0.010912 0.011048 Highest eigenvalues 2.068537 2.071588 2.075009 2.138330 2.139062 2.218681 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.8652794 -0.143865E+03 0.136E-04 0.23 0.0 T 2 -143.8652794 0.913587E-09 0.163E-04 0.23 63.3 T 3 -143.8652794 -0.132766E-08 0.672E-05 0.23 153.5 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.042 sec * total energy : -141.8491492 Eh change -0.1577291E-08 Eh gradient norm : 0.0882866 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3630567 α lambda -0.1943954E-01 maximum displ.: 0.1275717 α in ANC's #62, #146, #65, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.9758406 -0.143976E+03 0.180E-01 0.25 0.0 T 2 -143.9740661 0.177444E-02 0.320E-01 0.24 1.0 T 3 -143.9765015 -0.243533E-02 0.735E-02 0.24 1.0 T 4 -143.9762197 0.281814E-03 0.704E-02 0.25 1.0 T 5 -143.9764996 -0.279977E-03 0.209E-02 0.25 1.0 T 6 -143.9765189 -0.192583E-04 0.706E-03 0.25 1.5 T 7 -143.9765193 -0.418670E-06 0.452E-03 0.25 2.3 T 8 -143.9765193 0.467158E-07 0.223E-03 0.25 4.6 T 9 -143.9765195 -0.243848E-06 0.799E-04 0.25 12.9 T 10 -143.9765195 -0.254742E-07 0.297E-04 0.25 34.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.042 sec * total energy : -141.8623561 Eh change -0.1320686E-01 Eh gradient norm : 0.0307088 Eh/α predicted -0.1100247E-01 ( -16.69%) displ. norm : 0.3606754 α lambda -0.5801650E-02 maximum displ.: 0.1210238 α in ANC's #62, #21, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.0362046 -0.144036E+03 0.132E-01 0.25 0.0 T 2 -144.0356207 0.583848E-03 0.191E-01 0.25 1.0 T 3 -144.0364571 -0.836365E-03 0.629E-02 0.25 1.0 T 4 -144.0363803 0.768027E-04 0.606E-02 0.25 1.0 T 5 -144.0364640 -0.836650E-04 0.116E-02 0.25 1.0 T 6 -144.0364699 -0.594746E-05 0.575E-03 0.25 1.8 T 7 -144.0364704 -0.536345E-06 0.341E-03 0.25 3.0 T 8 -144.0364706 -0.175907E-06 0.151E-03 0.25 6.8 T 9 -144.0364706 -0.240646E-07 0.533E-04 0.25 19.4 T 10 -144.0364707 -0.134788E-07 0.230E-04 0.25 44.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.042 sec * total energy : -141.8653721 Eh change -0.3016026E-02 Eh gradient norm : 0.0148569 Eh/α predicted -0.3281032E-02 ( 8.79%) displ. norm : 0.3536424 α lambda -0.2688901E-02 maximum displ.: 0.0997053 α in ANC's #34, #18, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.0527564 -0.144053E+03 0.175E-01 0.25 0.0 T 2 -144.0523297 0.426720E-03 0.253E-01 0.26 1.0 T 3 -144.0529735 -0.643840E-03 0.706E-02 0.26 1.0 T 4 -144.0529782 -0.466454E-05 0.672E-02 0.26 1.0 T 5 -144.0529948 -0.166026E-04 0.207E-02 0.26 1.0 T 6 -144.0529995 -0.466776E-05 0.509E-03 0.26 2.0 T 7 -144.0529996 -0.126224E-06 0.423E-03 0.26 2.4 T 8 -144.0529996 -0.340690E-07 0.152E-03 0.26 6.8 T 9 -144.0529997 -0.325756E-07 0.644E-04 0.26 16.0 T 10 -144.0529997 -0.171542E-07 0.304E-04 0.26 34.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.042 sec * total energy : -141.8655225 Eh change -0.1504021E-03 Eh gradient norm : 0.0211848 Eh/α predicted -0.1512756E-02 ( 905.81%) displ. norm : 0.1529504 α lambda -0.1933101E-02 maximum displ.: 0.0447084 α in ANC's #40, #21, #48, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.0410889 -0.144041E+03 0.106E-01 0.25 0.0 T 2 -144.0410031 0.857482E-04 0.142E-01 0.26 1.0 T 3 -144.0411410 -0.137824E-03 0.425E-02 0.25 1.0 T 4 -144.0411425 -0.151571E-05 0.371E-02 0.25 1.0 T 5 -144.0411500 -0.750883E-05 0.136E-02 0.25 1.0 T 6 -144.0411518 -0.181478E-05 0.225E-03 0.25 4.6 T 7 -144.0411518 -0.257316E-08 0.193E-03 0.25 5.3 T 8 -144.0411518 -0.335749E-07 0.793E-04 0.25 13.0 T 9 -144.0411519 -0.892598E-08 0.246E-04 0.25 42.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8666671 Eh change -0.1144553E-02 Eh gradient norm : 0.0051365 Eh/α predicted -0.9891755E-03 ( -13.58%) displ. norm : 0.1707243 α lambda -0.3566759E-03 maximum displ.: 0.0740969 α in ANC's #21, #25, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.0373575 -0.144037E+03 0.375E-02 0.25 0.0 T 2 -144.0373572 0.298637E-06 0.280E-02 0.25 1.0 T 3 -144.0373572 -0.183655E-07 0.249E-02 0.25 1.0 T 4 -144.0373607 -0.348399E-05 0.134E-02 0.25 1.0 T 5 -144.0373618 -0.106490E-05 0.410E-03 0.25 2.5 T 6 -144.0373619 -0.104793E-06 0.926E-04 0.25 11.1 T 7 -144.0373619 -0.126182E-07 0.670E-04 0.25 15.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8669294 Eh change -0.2623468E-03 Eh gradient norm : 0.0029194 Eh/α predicted -0.1835367E-03 ( -30.04%) displ. norm : 0.2633682 α lambda -0.3107492E-03 maximum displ.: 0.1184821 α in ANC's #21, #12, #25, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.0357550 -0.144036E+03 0.545E-02 0.25 0.0 T 2 -144.0357214 0.335883E-04 0.493E-02 0.25 1.0 T 3 -144.0357440 -0.225571E-04 0.484E-02 0.25 1.0 T 4 -144.0357497 -0.570835E-05 0.217E-02 0.25 1.0 T 5 -144.0357728 -0.230628E-04 0.619E-03 0.25 1.7 T 6 -144.0357738 -0.982277E-06 0.123E-03 0.25 8.4 T 7 -144.0357738 -0.230973E-07 0.928E-04 0.25 11.1 T 8 -144.0357738 -0.250418E-08 0.414E-04 0.25 24.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.8671397 Eh change -0.2102840E-03 Eh gradient norm : 0.0036128 Eh/α predicted -0.1661577E-03 ( -20.98%) displ. norm : 0.2066545 α lambda -0.1520683E-03 maximum displ.: 0.0885538 α in ANC's #21, #12, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.0368705 -0.144037E+03 0.434E-02 0.25 0.0 T 2 -144.0368478 0.227421E-04 0.468E-02 0.25 1.0 T 3 -144.0368745 -0.266534E-04 0.295E-02 0.25 1.0 T 4 -144.0368680 0.645953E-05 0.160E-02 0.25 1.0 T 5 -144.0368797 -0.117223E-04 0.347E-03 0.25 3.0 T 6 -144.0368799 -0.157242E-06 0.717E-04 0.25 14.4 T 7 -144.0368799 0.466338E-08 0.659E-04 0.25 15.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8672515 Eh change -0.1118121E-03 Eh gradient norm : 0.0028744 Eh/α predicted -0.7928187E-04 ( -29.09%) displ. norm : 0.2276078 α lambda -0.1363049E-03 maximum displ.: 0.0975971 α in ANC's #6, #12, #21, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.0388943 -0.144039E+03 0.495E-02 0.25 0.0 T 2 -144.0388703 0.240280E-04 0.525E-02 0.25 1.0 T 3 -144.0388978 -0.274688E-04 0.333E-02 0.25 1.0 T 4 -144.0388973 0.483065E-06 0.193E-02 0.25 1.0 T 5 -144.0389044 -0.709581E-05 0.424E-03 0.25 2.4 T 6 -144.0389046 -0.213973E-06 0.801E-04 0.25 12.9 T 7 -144.0389046 -0.216372E-08 0.709E-04 0.25 14.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8673548 Eh change -0.1033140E-03 Eh gradient norm : 0.0018440 Eh/α predicted -0.7168512E-04 ( -30.61%) displ. norm : 0.4034959 α lambda -0.1375892E-03 maximum displ.: 0.1843897 α in ANC's #6, #12, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.0409311 -0.144041E+03 0.836E-02 0.26 0.0 T 2 -144.0409103 0.207426E-04 0.748E-02 0.25 1.0 T 3 -144.0409235 -0.131501E-04 0.592E-02 0.25 1.0 T 4 -144.0409392 -0.157607E-04 0.278E-02 0.26 1.0 T 5 -144.0409432 -0.393608E-05 0.471E-03 0.25 2.2 T 6 -144.0409435 -0.321567E-06 0.148E-03 0.25 7.0 T 7 -144.0409435 -0.863059E-08 0.117E-03 0.25 8.8 T 8 -144.0409435 -0.519358E-08 0.333E-04 0.25 31.0 T 9 -144.0409435 -0.582747E-08 0.117E-04 0.25 88.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.8674979 Eh change -0.1430348E-03 Eh gradient norm : 0.0034779 Eh/α predicted -0.7377302E-04 ( -48.42%) displ. norm : 0.2534277 α lambda -0.1265802E-03 maximum displ.: 0.1180370 α in ANC's #6, #14, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.0409268 -0.144041E+03 0.488E-02 0.26 0.0 T 2 -144.0409257 0.111052E-05 0.360E-02 0.26 1.0 T 3 -144.0409236 0.210430E-05 0.363E-02 0.26 1.0 T 4 -144.0409283 -0.469760E-05 0.952E-03 0.26 1.1 T 5 -144.0409290 -0.654088E-06 0.159E-03 0.26 6.5 T 6 -144.0409290 -0.302789E-07 0.867E-04 0.26 11.9 T 7 -144.0409290 -0.817391E-08 0.540E-04 0.26 19.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8676113 Eh change -0.1134303E-03 Eh gradient norm : 0.0034579 Eh/α predicted -0.6735534E-04 ( -40.62%) displ. norm : 0.5203147 α lambda -0.2719255E-03 maximum displ.: 0.2370050 α in ANC's #6, #14, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.0391183 -0.144039E+03 0.975E-02 0.26 0.0 T 2 -144.0390937 0.246105E-04 0.738E-02 0.26 1.0 T 3 -144.0390608 0.328841E-04 0.815E-02 0.26 1.0 T 4 -144.0391263 -0.655358E-04 0.342E-02 0.26 1.0 T 5 -144.0391346 -0.827087E-05 0.389E-03 0.26 2.7 T 6 -144.0391348 -0.210454E-06 0.195E-03 0.26 5.3 T 7 -144.0391349 -0.481786E-07 0.124E-03 0.26 8.3 T 8 -144.0391349 -0.546876E-08 0.498E-04 0.26 20.7 T 9 -144.0391349 -0.775211E-08 0.227E-04 0.26 45.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8678267 Eh change -0.2154283E-03 Eh gradient norm : 0.0030955 Eh/α predicted -0.1727778E-03 ( -19.80%) displ. norm : 0.5281417 α lambda -0.2148079E-03 maximum displ.: 0.2425038 α in ANC's #6, #14, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.0368517 -0.144037E+03 0.966E-02 0.26 0.0 T 2 -144.0368235 0.282051E-04 0.724E-02 0.26 1.0 T 3 -144.0367780 0.454394E-04 0.836E-02 0.26 1.0 T 4 -144.0368588 -0.807720E-04 0.341E-02 0.26 1.0 T 5 -144.0368695 -0.106876E-04 0.362E-03 0.26 2.9 T 6 -144.0368697 -0.194068E-06 0.190E-03 0.26 5.4 T 7 -144.0368697 -0.683237E-07 0.126E-03 0.26 8.2 T 8 -144.0368698 -0.259243E-08 0.512E-04 0.26 20.2 T 9 -144.0368698 -0.770751E-08 0.229E-04 0.26 45.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8679944 Eh change -0.1676909E-03 Eh gradient norm : 0.0034516 Eh/α predicted -0.1373647E-03 ( -18.08%) displ. norm : 0.4856279 α lambda -0.1837522E-03 maximum displ.: 0.2251895 α in ANC's #6, #14, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.0367488 -0.144037E+03 0.857E-02 0.26 0.0 T 2 -144.0367246 0.241885E-04 0.642E-02 0.26 1.0 T 3 -144.0366896 0.349357E-04 0.728E-02 0.26 1.0 T 4 -144.0367558 -0.661804E-04 0.321E-02 0.26 1.0 T 5 -144.0367644 -0.857992E-05 0.326E-03 0.26 3.2 T 6 -144.0367646 -0.211905E-06 0.165E-03 0.26 6.3 T 7 -144.0367647 -0.553692E-07 0.117E-03 0.26 8.8 T 8 -144.0367647 0.218250E-09 0.486E-04 0.26 21.2 T 9 -144.0367647 -0.728929E-08 0.199E-04 0.26 51.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8681426 Eh change -0.1481439E-03 Eh gradient norm : 0.0034097 Eh/α predicted -0.1135441E-03 ( -23.36%) displ. norm : 0.4968496 α lambda -0.1822263E-03 maximum displ.: 0.2323526 α in ANC's #6, #3, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.0375698 -0.144038E+03 0.867E-02 0.26 0.0 T 2 -144.0375545 0.153437E-04 0.614E-02 0.26 1.0 T 3 -144.0375128 0.417040E-04 0.683E-02 0.26 1.0 T 4 -144.0375774 -0.646344E-04 0.332E-02 0.26 1.0 T 5 -144.0375834 -0.592725E-05 0.343E-03 0.26 3.0 T 6 -144.0375836 -0.265929E-06 0.165E-03 0.26 6.2 T 7 -144.0375837 -0.500880E-07 0.117E-03 0.26 8.8 T 8 -144.0375837 0.199677E-08 0.515E-04 0.26 20.0 T 9 -144.0375837 -0.901954E-08 0.194E-04 0.26 53.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8682858 Eh change -0.1431918E-03 Eh gradient norm : 0.0030905 Eh/α predicted -0.1136064E-03 ( -20.66%) displ. norm : 0.4747235 α lambda -0.1513446E-03 maximum displ.: 0.2227593 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.0386302 -0.144039E+03 0.821E-02 0.26 0.0 T 2 -144.0386258 0.433455E-05 0.576E-02 0.26 1.0 T 3 -144.0386113 0.144927E-04 0.587E-02 0.26 1.0 T 4 -144.0386364 -0.250159E-04 0.164E-02 0.26 1.0 T 5 -144.0386389 -0.256579E-05 0.372E-03 0.26 2.8 T 6 -144.0386391 -0.143543E-06 0.152E-03 0.26 6.8 T 7 -144.0386391 -0.272690E-07 0.109E-03 0.26 9.5 T 8 -144.0386391 -0.170928E-08 0.529E-04 0.26 19.5 T 9 -144.0386391 -0.931374E-08 0.172E-04 0.26 59.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.8684018 Eh change -0.1160075E-03 Eh gradient norm : 0.0027143 Eh/α predicted -0.9272734E-04 ( -20.07%) displ. norm : 0.4053419 α lambda -0.1087379E-03 maximum displ.: 0.1885554 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.0401447 -0.144040E+03 0.701E-02 0.26 0.0 T 2 -144.0401433 0.143310E-05 0.502E-02 0.26 1.0 T 3 -144.0401378 0.548545E-05 0.515E-02 0.26 1.0 T 4 -144.0401489 -0.110870E-04 0.905E-03 0.26 1.1 T 5 -144.0401503 -0.146942E-05 0.279E-03 0.26 3.7 T 6 -144.0401504 -0.477006E-07 0.124E-03 0.26 8.3 T 7 -144.0401504 -0.288800E-07 0.116E-03 0.26 8.9 T 8 -144.0401504 -0.105081E-07 0.380E-04 0.26 27.1 T 9 -144.0401504 -0.298004E-08 0.143E-04 0.26 72.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.042 sec * total energy : -141.8684838 Eh change -0.8205254E-04 Eh gradient norm : 0.0022124 Eh/α predicted -0.6330312E-04 ( -22.85%) displ. norm : 0.3540134 α lambda -0.8156626E-04 maximum displ.: 0.1617288 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.0403441 -0.144040E+03 0.617E-02 0.26 0.0 T 2 -144.0403424 0.167984E-05 0.463E-02 0.25 1.0 T 3 -144.0403393 0.309738E-05 0.468E-02 0.25 1.0 T 4 -144.0403465 -0.720078E-05 0.109E-02 0.25 1.0 T 5 -144.0403480 -0.152443E-05 0.310E-03 0.25 3.3 T 6 -144.0403481 -0.752727E-07 0.149E-03 0.25 6.9 T 7 -144.0403481 -0.345886E-07 0.848E-04 0.25 12.2 T 8 -144.0403481 -0.456058E-08 0.294E-04 0.25 35.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8685485 Eh change -0.6470444E-04 Eh gradient norm : 0.0017767 Eh/α predicted -0.4589497E-04 ( -29.07%) displ. norm : 0.4765175 α lambda -0.8167329E-04 maximum displ.: 0.2106801 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.0449492 -0.144045E+03 0.826E-02 0.26 0.0 T 2 -144.0449475 0.170913E-05 0.599E-02 0.25 1.0 T 3 -144.0449398 0.769958E-05 0.638E-02 0.25 1.0 T 4 -144.0449535 -0.137726E-04 0.123E-02 0.25 1.0 T 5 -144.0449562 -0.264481E-05 0.383E-03 0.25 2.7 T 6 -144.0449563 -0.991026E-07 0.202E-03 0.25 5.1 T 7 -144.0449563 -0.649556E-07 0.109E-03 0.25 9.5 T 8 -144.0449563 -0.861823E-08 0.428E-04 0.25 24.1 T 9 -144.0449564 -0.408511E-08 0.133E-04 0.25 77.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8686139 Eh change -0.6533311E-04 Eh gradient norm : 0.0037177 Eh/α predicted -0.4496218E-04 ( -31.18%) displ. norm : 0.2907639 α lambda -0.7045363E-04 maximum displ.: 0.1273169 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.0390648 -0.144039E+03 0.527E-02 0.25 0.0 T 2 -144.0390640 0.734687E-06 0.389E-02 0.25 1.0 T 3 -144.0390623 0.171289E-05 0.387E-02 0.25 1.0 T 4 -144.0390670 -0.471558E-05 0.648E-03 0.25 1.6 T 5 -144.0390680 -0.958109E-06 0.210E-03 0.25 4.9 T 6 -144.0390680 -0.263759E-07 0.941E-04 0.25 11.0 T 7 -144.0390680 -0.188792E-07 0.864E-04 0.25 11.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8686456 Eh change -0.3172177E-04 Eh gradient norm : 0.0028253 Eh/α predicted -0.3821013E-04 ( 20.45%) displ. norm : 0.0763668 α lambda -0.4489705E-04 maximum displ.: 0.0311259 α in ANC's #11, #9, #14, ... * RMSD in coord.: 0.5530733 α energy gain -0.1949634E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9826255645872539E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010092 0.010152 0.010267 0.010366 0.010391 0.010569 0.010581 0.010824 0.010881 0.011157 0.011361 Highest eigenvalues 2.141610 2.157030 2.163104 2.253849 2.259754 2.318607 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.0409175 -0.144041E+03 0.153E-02 0.25 0.0 T 2 -144.0409171 0.397930E-06 0.114E-02 0.25 1.0 T 3 -144.0409158 0.122099E-05 0.145E-02 0.25 1.0 T 4 -144.0409176 -0.176468E-05 0.320E-03 0.25 3.2 T 5 -144.0409178 -0.216737E-06 0.857E-04 0.25 12.0 T 6 -144.0409178 -0.691662E-08 0.273E-04 0.25 37.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.042 sec * total energy : -141.8686827 Eh change -0.3714308E-04 Eh gradient norm : 0.0019062 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0526785 α lambda -0.2141094E-04 maximum displ.: 0.0229127 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.0413570 -0.144041E+03 0.123E-02 0.26 0.0 T 2 -144.0413567 0.351448E-06 0.987E-03 0.25 1.0 T 3 -144.0413565 0.190571E-06 0.101E-02 0.25 1.0 T 4 -144.0413572 -0.745746E-06 0.441E-03 0.25 2.3 T 5 -144.0413574 -0.127474E-06 0.100E-03 0.25 10.3 T 6 -144.0413574 -0.114013E-07 0.311E-04 0.25 33.2 T 7 -144.0413574 -0.785803E-09 0.217E-04 0.25 47.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8687092 Eh change -0.2645657E-04 Eh gradient norm : 0.0007806 Eh/α predicted -0.1086863E-04 ( -58.92%) displ. norm : 0.1704486 α lambda -0.4647014E-04 maximum displ.: 0.0780889 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.0414929 -0.144041E+03 0.343E-02 0.26 0.0 T 2 -144.0414923 0.591272E-06 0.253E-02 0.26 1.0 T 3 -144.0414901 0.221118E-05 0.273E-02 0.26 1.0 T 4 -144.0414939 -0.383032E-05 0.858E-03 0.26 1.2 T 5 -144.0414944 -0.466408E-06 0.170E-03 0.26 6.1 T 6 -144.0414944 -0.273071E-07 0.888E-04 0.26 11.6 T 7 -144.0414944 -0.892700E-08 0.583E-04 0.26 17.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8687539 Eh change -0.4475189E-04 Eh gradient norm : 0.0019991 Eh/α predicted -0.2353639E-04 ( -47.41%) displ. norm : 0.1529737 α lambda -0.2705194E-04 maximum displ.: 0.0739659 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.0413212 -0.144041E+03 0.305E-02 0.26 0.0 T 2 -144.0413216 -0.401663E-06 0.210E-02 0.26 1.0 T 3 -144.0413210 0.644654E-06 0.222E-02 0.26 1.0 T 4 -144.0413221 -0.112822E-05 0.398E-03 0.26 2.6 T 5 -144.0413224 -0.289081E-06 0.241E-03 0.26 4.3 T 6 -144.0413224 -0.299594E-07 0.492E-04 0.26 21.0 T 7 -144.0413224 -0.778044E-09 0.478E-04 0.26 21.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8687797 Eh change -0.2576088E-04 Eh gradient norm : 0.0022757 Eh/α predicted -0.1367181E-04 ( -46.93%) displ. norm : 0.1458273 α lambda -0.3818987E-04 maximum displ.: 0.0714678 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.0411773 -0.144041E+03 0.279E-02 0.26 0.0 T 2 -144.0411775 -0.223991E-06 0.183E-02 0.26 1.0 T 3 -144.0411760 0.151298E-05 0.219E-02 0.26 1.0 T 4 -144.0411778 -0.185051E-05 0.408E-03 0.26 2.5 T 5 -144.0411780 -0.162823E-06 0.151E-03 0.26 6.8 T 6 -144.0411780 -0.132968E-07 0.523E-04 0.26 19.7 T 7 -144.0411780 -0.274832E-08 0.438E-04 0.26 23.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8688058 Eh change -0.2614223E-04 Eh gradient norm : 0.0019276 Eh/α predicted -0.1950285E-04 ( -25.40%) displ. norm : 0.2934895 α lambda -0.4835921E-04 maximum displ.: 0.1471100 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.0409539 -0.144041E+03 0.542E-02 0.26 0.0 T 2 -144.0409550 -0.114504E-05 0.328E-02 0.26 1.0 T 3 -144.0409494 0.563836E-05 0.346E-02 0.25 1.0 T 4 -144.0409555 -0.618457E-05 0.674E-03 0.25 1.5 T 5 -144.0409561 -0.538678E-06 0.208E-03 0.25 5.0 T 6 -144.0409561 -0.117003E-07 0.102E-03 0.25 10.1 T 7 -144.0409561 -0.890319E-08 0.617E-04 0.25 16.7 T 8 -144.0409561 -0.254451E-08 0.311E-04 0.25 33.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8688573 Eh change -0.5142288E-04 Eh gradient norm : 0.0014323 Eh/α predicted -0.2511566E-04 ( -51.16%) displ. norm : 0.2848780 α lambda -0.4036545E-04 maximum displ.: 0.1471365 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.0406339 -0.144041E+03 0.530E-02 0.25 0.0 T 2 -144.0406339 0.284971E-07 0.337E-02 0.25 1.0 T 3 -144.0406246 0.927371E-05 0.406E-02 0.25 1.0 T 4 -144.0406350 -0.104268E-04 0.922E-03 0.25 1.1 T 5 -144.0406357 -0.695457E-06 0.201E-03 0.25 5.1 T 6 -144.0406358 -0.292804E-07 0.105E-03 0.25 9.8 T 7 -144.0406358 -0.838295E-08 0.629E-04 0.25 16.4 T 8 -144.0406358 -0.250978E-08 0.163E-04 0.25 63.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8689030 Eh change -0.4574599E-04 Eh gradient norm : 0.0018527 Eh/α predicted -0.2091137E-04 ( -54.29%) displ. norm : 0.3033455 α lambda -0.4006501E-04 maximum displ.: 0.1609995 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.0405942 -0.144041E+03 0.536E-02 0.25 0.0 T 2 -144.0405943 -0.107858E-06 0.351E-02 0.25 1.0 T 3 -144.0405891 0.517945E-05 0.406E-02 0.25 1.0 T 4 -144.0405956 -0.647189E-05 0.629E-03 0.25 1.6 T 5 -144.0405960 -0.450991E-06 0.198E-03 0.25 5.2 T 6 -144.0405961 -0.234784E-07 0.101E-03 0.25 10.2 T 7 -144.0405961 -0.933699E-08 0.604E-04 0.25 17.1 T 8 -144.0405961 -0.150914E-08 0.171E-04 0.25 60.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8689487 Eh change -0.4572015E-04 Eh gradient norm : 0.0019293 Eh/α predicted -0.2085776E-04 ( -54.38%) displ. norm : 0.3247523 α lambda -0.3878118E-04 maximum displ.: 0.1768834 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.0407291 -0.144041E+03 0.532E-02 0.25 0.0 T 2 -144.0407294 -0.230967E-06 0.336E-02 0.25 1.0 T 3 -144.0407192 0.101876E-04 0.430E-02 0.25 1.0 T 4 -144.0407305 -0.113667E-04 0.592E-03 0.25 1.7 T 5 -144.0407310 -0.503119E-06 0.211E-03 0.25 4.9 T 6 -144.0407311 -0.286950E-07 0.104E-03 0.25 9.9 T 7 -144.0407311 -0.156539E-07 0.638E-04 0.25 16.2 T 8 -144.0407311 -0.141688E-08 0.172E-04 0.25 60.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8689945 Eh change -0.4578619E-04 Eh gradient norm : 0.0014034 Eh/α predicted -0.2030516E-04 ( -55.65%) displ. norm : 0.3390766 α lambda -0.3785203E-04 maximum displ.: 0.1901850 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.0411337 -0.144041E+03 0.504E-02 0.25 0.0 T 2 -144.0411342 -0.494383E-06 0.315E-02 0.25 1.0 T 3 -144.0411266 0.760073E-05 0.401E-02 0.25 1.0 T 4 -144.0411351 -0.849012E-05 0.332E-03 0.25 3.1 T 5 -144.0411354 -0.333849E-06 0.212E-03 0.25 4.9 T 6 -144.0411355 -0.140633E-07 0.711E-04 0.25 14.5 T 7 -144.0411355 -0.473327E-08 0.365E-04 0.25 28.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8690400 Eh change -0.4549991E-04 Eh gradient norm : 0.0011198 Eh/α predicted -0.1989859E-04 ( -56.27%) displ. norm : 0.3298862 α lambda -0.3765741E-04 maximum displ.: 0.1900239 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.0418373 -0.144042E+03 0.453E-02 0.25 0.0 T 2 -144.0418373 -0.741753E-07 0.294E-02 0.25 1.0 T 3 -144.0418310 0.636275E-05 0.354E-02 0.25 1.0 T 4 -144.0418385 -0.753737E-05 0.718E-03 0.25 1.4 T 5 -144.0418389 -0.420425E-06 0.205E-03 0.25 5.0 T 6 -144.0418390 -0.309757E-07 0.722E-04 0.25 14.3 T 7 -144.0418390 -0.394107E-08 0.482E-04 0.25 21.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8690871 Eh change -0.4704524E-04 Eh gradient norm : 0.0015096 Eh/α predicted -0.1974037E-04 ( -58.04%) displ. norm : 0.3957366 α lambda -0.4891671E-04 maximum displ.: 0.2298819 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.0420738 -0.144042E+03 0.523E-02 0.25 0.0 T 2 -144.0420735 0.353168E-06 0.353E-02 0.25 1.0 T 3 -144.0420664 0.711210E-05 0.394E-02 0.25 1.0 T 4 -144.0420756 -0.919174E-05 0.117E-02 0.25 1.0 T 5 -144.0420765 -0.962870E-06 0.211E-03 0.25 4.9 T 6 -144.0420766 -0.474985E-07 0.963E-04 0.24 10.7 T 7 -144.0420766 -0.737299E-08 0.614E-04 0.25 16.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8691504 Eh change -0.6333556E-04 Eh gradient norm : 0.0019566 Eh/α predicted -0.2616224E-04 ( -58.69%) displ. norm : 0.5303378 α lambda -0.6967833E-04 maximum displ.: 0.3085475 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.0417007 -0.144042E+03 0.689E-02 0.25 0.0 T 2 -144.0416979 0.274784E-05 0.471E-02 0.24 1.0 T 3 -144.0416778 0.201144E-04 0.542E-02 0.24 1.0 T 4 -144.0417041 -0.263057E-04 0.209E-02 0.24 1.0 T 5 -144.0417064 -0.229263E-05 0.289E-03 0.24 3.6 T 6 -144.0417065 -0.988632E-07 0.130E-03 0.24 7.9 T 7 -144.0417065 -0.128452E-07 0.893E-04 0.24 11.5 T 8 -144.0417065 -0.353111E-08 0.329E-04 0.24 31.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.8692409 Eh change -0.9052539E-04 Eh gradient norm : 0.0020946 Eh/α predicted -0.3919852E-04 ( -56.70%) displ. norm : 0.4339305 α lambda -0.8575546E-04 maximum displ.: 0.2535217 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.0413933 -0.144041E+03 0.560E-02 0.25 0.0 T 2 -144.0413913 0.199970E-05 0.375E-02 0.24 1.0 T 3 -144.0413706 0.206924E-04 0.472E-02 0.24 1.0 T 4 -144.0413958 -0.251967E-04 0.163E-02 0.24 1.0 T 5 -144.0413972 -0.135449E-05 0.240E-03 0.24 4.3 T 6 -144.0413972 -0.722617E-07 0.108E-03 0.24 9.5 T 7 -144.0413972 -0.663667E-08 0.776E-04 0.24 13.3 T 8 -144.0413972 -0.251507E-08 0.291E-04 0.24 35.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8693199 Eh change -0.7893717E-04 Eh gradient norm : 0.0019562 Eh/α predicted -0.5095562E-04 ( -35.45%) displ. norm : 0.7916124 α lambda -0.1090624E-03 maximum displ.: 0.4635412 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.0399538 -0.144040E+03 0.101E-01 0.24 0.0 T 2 -144.0399487 0.507690E-05 0.659E-02 0.24 1.0 T 3 -144.0398628 0.859708E-04 0.884E-02 0.24 1.0 T 4 -144.0399616 -0.988414E-04 0.256E-02 0.24 1.0 T 5 -144.0399655 -0.388280E-05 0.433E-03 0.24 2.4 T 6 -144.0399657 -0.225144E-06 0.199E-03 0.24 5.2 T 7 -144.0399657 -0.173807E-07 0.142E-03 0.24 7.3 T 8 -144.0399658 -0.858097E-08 0.544E-04 0.24 18.9 T 9 -144.0399658 -0.543420E-08 0.271E-04 0.24 38.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8694532 Eh change -0.1333313E-03 Eh gradient norm : 0.0020297 Eh/α predicted -0.6972673E-04 ( -47.70%) displ. norm : 0.4098489 α lambda -0.7794793E-04 maximum displ.: 0.2438313 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.0401825 -0.144040E+03 0.511E-02 0.24 0.0 T 2 -144.0401814 0.106389E-05 0.324E-02 0.24 1.0 T 3 -144.0401526 0.288173E-04 0.457E-02 0.24 1.0 T 4 -144.0401844 -0.317671E-04 0.116E-02 0.24 1.0 T 5 -144.0401854 -0.984353E-06 0.239E-03 0.24 4.3 T 6 -144.0401854 -0.592462E-07 0.911E-04 0.24 11.3 T 7 -144.0401854 -0.398944E-08 0.705E-04 0.24 14.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8695220 Eh change -0.6885067E-04 Eh gradient norm : 0.0019237 Eh/α predicted -0.4552835E-04 ( -33.87%) displ. norm : 0.6531797 α lambda -0.9223652E-04 maximum displ.: 0.3941670 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.0409456 -0.144041E+03 0.801E-02 0.24 0.0 T 2 -144.0409458 -0.278312E-06 0.500E-02 0.24 1.0 T 3 -144.0409070 0.388947E-04 0.656E-02 0.24 1.0 T 4 -144.0409501 -0.431417E-04 0.122E-02 0.24 1.0 T 5 -144.0409514 -0.127851E-05 0.411E-03 0.24 2.5 T 6 -144.0409515 -0.115808E-06 0.128E-03 0.24 8.1 T 7 -144.0409515 -0.126151E-07 0.902E-04 0.24 11.4 T 8 -144.0409515 -0.615660E-08 0.452E-04 0.24 22.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8696402 Eh change -0.1181964E-03 Eh gradient norm : 0.0020532 Eh/α predicted -0.5487076E-04 ( -53.58%) displ. norm : 0.5173517 α lambda -0.1096830E-03 maximum displ.: 0.3148804 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.0402903 -0.144040E+03 0.627E-02 0.23 0.0 T 2 -144.0402914 -0.109806E-05 0.394E-02 0.23 1.0 T 3 -144.0402801 0.113654E-04 0.503E-02 0.23 1.0 T 4 -144.0402931 -0.130741E-04 0.487E-03 0.23 2.1 T 5 -144.0402938 -0.639077E-06 0.231E-03 0.23 4.5 T 6 -144.0402938 -0.114580E-07 0.110E-03 0.23 9.4 T 7 -144.0402938 -0.114300E-07 0.449E-04 0.23 23.0 T 8 -144.0402938 -0.352571E-08 0.360E-04 0.23 28.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8697473 Eh change -0.1070809E-03 Eh gradient norm : 0.0021330 Eh/α predicted -0.6952623E-04 ( -35.07%) displ. norm : 0.7110841 α lambda -0.1827221E-03 maximum displ.: 0.4348250 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.0402201 -0.144040E+03 0.865E-02 0.22 0.0 T 2 -144.0402219 -0.178856E-05 0.558E-02 0.23 1.0 T 3 -144.0402027 0.191739E-04 0.727E-02 0.23 1.0 T 4 -144.0402250 -0.223083E-04 0.110E-02 0.23 1.0 T 5 -144.0402269 -0.191088E-05 0.417E-03 0.23 2.5 T 6 -144.0402270 -0.126959E-06 0.190E-03 0.23 5.4 T 7 -144.0402271 -0.455863E-07 0.104E-03 0.23 9.9 T 8 -144.0402271 -0.595381E-08 0.394E-04 0.23 26.2 T 9 -144.0402271 -0.295381E-08 0.135E-04 0.23 76.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8698997 Eh change -0.1523394E-03 Eh gradient norm : 0.0024153 Eh/α predicted -0.1375733E-03 ( -9.69%) displ. norm : 0.6444004 α lambda -0.1510780E-03 maximum displ.: 0.3962372 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.0405494 -0.144041E+03 0.787E-02 0.22 0.0 T 2 -144.0405504 -0.106429E-05 0.515E-02 0.23 1.0 T 3 -144.0405308 0.196288E-04 0.686E-02 0.22 1.0 T 4 -144.0405535 -0.227474E-04 0.118E-02 0.22 1.0 T 5 -144.0405556 -0.203280E-05 0.400E-03 0.22 2.6 T 6 -144.0405557 -0.119211E-06 0.166E-03 0.22 6.2 T 7 -144.0405557 -0.422276E-07 0.897E-04 0.22 11.5 T 8 -144.0405557 -0.555468E-08 0.394E-04 0.22 26.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8700371 Eh change -0.1374026E-03 Eh gradient norm : 0.0025745 Eh/α predicted -0.1069229E-03 ( -22.18%) displ. norm : 0.7350237 α lambda -0.1748533E-03 maximum displ.: 0.4535378 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.0396509 -0.144040E+03 0.887E-02 0.22 0.0 T 2 -144.0396523 -0.139704E-05 0.575E-02 0.22 1.0 T 3 -144.0396224 0.299006E-04 0.787E-02 0.22 1.0 T 4 -144.0396564 -0.340036E-04 0.127E-02 0.22 1.0 T 5 -144.0396588 -0.245899E-05 0.444E-03 0.22 2.3 T 6 -144.0396590 -0.127452E-06 0.181E-03 0.22 5.7 T 7 -144.0396590 -0.542391E-07 0.808E-04 0.22 12.8 T 8 -144.0396590 -0.964670E-08 0.456E-04 0.22 22.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8701959 Eh change -0.1587878E-03 Eh gradient norm : 0.0029914 Eh/α predicted -0.1346761E-03 ( -15.18%) displ. norm : 0.7432595 α lambda -0.2053430E-03 maximum displ.: 0.4573261 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.0420445 -0.144042E+03 0.913E-02 0.21 0.0 T 2 -144.0420468 -0.226610E-05 0.586E-02 0.22 1.0 T 3 -144.0420160 0.307329E-04 0.793E-02 0.21 1.0 T 4 -144.0420506 -0.345735E-04 0.125E-02 0.21 1.0 T 5 -144.0420533 -0.265865E-05 0.443E-03 0.22 2.3 T 6 -144.0420533 -0.862459E-07 0.192E-03 0.22 5.4 T 7 -144.0420534 -0.739198E-07 0.789E-04 0.22 13.1 T 8 -144.0420534 -0.147150E-07 0.536E-04 0.22 19.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8703717 Eh change -0.1758529E-03 Eh gradient norm : 0.0031195 Eh/α predicted -0.1594134E-03 ( -9.35%) displ. norm : 0.7468027 α lambda -0.2051981E-03 maximum displ.: 0.4612136 α in ANC's #2, #4, #5, ... * RMSD in coord.: 0.9310140 α energy gain -0.1726115E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9898025117225835E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010080 0.010118 0.010202 0.010239 0.010362 0.010488 0.010572 0.010660 0.010848 0.011108 0.011380 Highest eigenvalues 2.142447 2.153911 2.161416 2.252806 2.256204 2.318286 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -144.0389445 -0.144039E+03 0.899E-02 0.21 0.0 T 2 -144.0389471 -0.263255E-05 0.572E-02 0.22 1.0 T 3 -144.0389299 0.171722E-04 0.693E-02 0.21 1.0 T 4 -144.0389507 -0.207757E-04 0.819E-03 0.21 1.3 T 5 -144.0389519 -0.121372E-05 0.322E-03 0.21 3.2 T 6 -144.0389519 -0.822780E-09 0.191E-03 0.21 5.4 T 7 -144.0389520 -0.681184E-07 0.126E-03 0.21 8.2 T 8 -144.0389520 -0.801822E-08 0.361E-04 0.21 28.5 T 9 -144.0389520 -0.240453E-08 0.128E-04 0.21 80.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8705485 Eh change -0.1767642E-03 Eh gradient norm : 0.0037975 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0570228 α lambda -0.8106720E-04 maximum displ.: 0.0190054 α in ANC's #22, #27, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -144.0426570 -0.144043E+03 0.152E-02 0.22 0.0 T 2 -144.0426557 0.129828E-05 0.145E-02 0.21 1.0 T 3 -144.0426573 -0.161472E-05 0.109E-02 0.21 1.0 T 4 -144.0426576 -0.274525E-06 0.639E-03 0.21 1.6 T 5 -144.0426581 -0.548349E-06 0.162E-03 0.21 6.4 T 6 -144.0426582 -0.372560E-07 0.429E-04 0.21 24.0 T 7 -144.0426582 -0.182979E-08 0.322E-04 0.21 32.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8706146 Eh change -0.6616894E-04 Eh gradient norm : 0.0018541 Eh/α predicted -0.4066654E-04 ( -38.54%) displ. norm : 0.2539487 α lambda -0.1453811E-03 maximum displ.: 0.0873086 α in ANC's #22, #27, #17, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -144.0490740 -0.144049E+03 0.644E-02 0.22 0.0 T 2 -144.0490523 0.216537E-04 0.640E-02 0.21 1.0 T 3 -144.0490809 -0.285609E-04 0.421E-02 0.21 1.0 T 4 -144.0490851 -0.421919E-05 0.279E-02 0.22 1.0 T 5 -144.0490903 -0.523235E-05 0.568E-03 0.21 1.8 T 6 -144.0490908 -0.465336E-06 0.168E-03 0.21 6.2 T 7 -144.0490908 -0.293851E-07 0.122E-03 0.21 8.5 T 8 -144.0490908 -0.259558E-08 0.476E-04 0.21 21.7 T 9 -144.0490908 -0.451197E-08 0.303E-04 0.21 34.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8707205 Eh change -0.1058734E-03 Eh gradient norm : 0.0039981 Eh/α predicted -0.7477507E-04 ( -29.37%) displ. norm : 0.0645156 α lambda -0.4430239E-04 maximum displ.: 0.0221598 α in ANC's #22, #12, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -144.0469690 -0.144047E+03 0.167E-02 0.21 0.0 T 2 -144.0469683 0.720187E-06 0.173E-02 0.21 1.0 T 3 -144.0469696 -0.125963E-05 0.857E-03 0.21 1.2 T 4 -144.0469695 0.762507E-07 0.778E-03 0.21 1.3 T 5 -144.0469698 -0.306215E-06 0.134E-03 0.21 7.7 T 6 -144.0469698 -0.178250E-07 0.315E-04 0.21 32.7 T 7 -144.0469698 -0.115961E-08 0.297E-04 0.21 34.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8707541 Eh change -0.3360665E-04 Eh gradient norm : 0.0027716 Eh/α predicted -0.2224380E-04 ( -33.81%) displ. norm : 0.1769120 α lambda -0.9635062E-04 maximum displ.: 0.0609479 α in ANC's #12, #5, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -144.0405547 -0.144041E+03 0.417E-02 0.21 0.0 T 2 -144.0405510 0.363879E-05 0.398E-02 0.21 1.0 T 3 -144.0405561 -0.504411E-05 0.258E-02 0.21 1.0 T 4 -144.0405570 -0.866537E-06 0.162E-02 0.21 1.0 T 5 -144.0405587 -0.174848E-05 0.272E-03 0.21 3.8 T 6 -144.0405588 -0.911976E-07 0.994E-04 0.21 10.4 T 7 -144.0405588 -0.142568E-07 0.777E-04 0.21 13.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8707905 Eh change -0.3640621E-04 Eh gradient norm : 0.0025959 Eh/α predicted -0.4968347E-04 ( 36.47%) displ. norm : 0.0366554 α lambda -0.2564529E-04 maximum displ.: 0.0157127 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -144.0417519 -0.144042E+03 0.101E-02 0.21 0.0 T 2 -144.0417519 0.442580E-08 0.733E-03 0.21 1.4 T 3 -144.0417520 -0.874158E-07 0.550E-03 0.21 1.9 T 4 -144.0417521 -0.101253E-06 0.322E-03 0.21 3.2 T 5 -144.0417522 -0.177832E-06 0.140E-03 0.21 7.4 T 6 -144.0417522 -0.104100E-07 0.227E-04 0.21 45.5 T 7 -144.0417522 -0.698549E-09 0.173E-04 0.21 59.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.042 sec * total energy : -141.8708094 Eh change -0.1883121E-04 Eh gradient norm : 0.0014616 Eh/α predicted -0.1284027E-04 ( -31.81%) displ. norm : 0.1329937 α lambda -0.3076597E-04 maximum displ.: 0.0601582 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -144.0443275 -0.144044E+03 0.263E-02 0.21 0.0 T 2 -144.0443270 0.479377E-06 0.184E-02 0.21 1.0 T 3 -144.0443249 0.206727E-05 0.187E-02 0.21 1.0 T 4 -144.0443281 -0.314366E-05 0.919E-03 0.21 1.1 T 5 -144.0443287 -0.652054E-06 0.206E-03 0.21 5.0 T 6 -144.0443287 -0.343080E-07 0.470E-04 0.21 22.0 T 7 -144.0443287 -0.279255E-08 0.321E-04 0.21 32.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8708412 Eh change -0.3184776E-04 Eh gradient norm : 0.0016981 Eh/α predicted -0.1550454E-04 ( -51.32%) displ. norm : 0.2130317 α lambda -0.3307916E-04 maximum displ.: 0.0964844 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -144.0447802 -0.144045E+03 0.391E-02 0.21 0.0 T 2 -144.0447795 0.785721E-06 0.267E-02 0.21 1.0 T 3 -144.0447721 0.738387E-05 0.332E-02 0.21 1.0 T 4 -144.0447812 -0.917898E-05 0.105E-02 0.21 1.0 T 5 -144.0447819 -0.661130E-06 0.133E-03 0.21 7.7 T 6 -144.0447820 -0.524112E-07 0.554E-04 0.21 18.6 T 7 -144.0447820 -0.330260E-08 0.372E-04 0.21 27.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8708828 Eh change -0.4154933E-04 Eh gradient norm : 0.0019560 Eh/α predicted -0.1688154E-04 ( -59.37%) displ. norm : 0.3497912 α lambda -0.4875269E-04 maximum displ.: 0.1614689 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -144.0442202 -0.144044E+03 0.617E-02 0.21 0.0 T 2 -144.0442202 0.278723E-07 0.412E-02 0.21 1.0 T 3 -144.0442102 0.998551E-05 0.495E-02 0.21 1.0 T 4 -144.0442223 -0.121743E-04 0.114E-02 0.21 1.0 T 5 -144.0442235 -0.111294E-05 0.185E-03 0.21 5.6 T 6 -144.0442235 -0.824564E-07 0.947E-04 0.21 10.9 T 7 -144.0442236 -0.123901E-07 0.753E-04 0.21 13.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8709389 Eh change -0.5612346E-04 Eh gradient norm : 0.0016125 Eh/α predicted -0.2570695E-04 ( -54.20%) displ. norm : 0.3633321 α lambda -0.4024077E-04 maximum displ.: 0.1713631 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -144.0431198 -0.144043E+03 0.619E-02 0.20 0.0 T 2 -144.0431204 -0.669428E-06 0.394E-02 0.20 1.0 T 3 -144.0431103 0.101186E-04 0.496E-02 0.20 1.0 T 4 -144.0431220 -0.116398E-04 0.649E-03 0.20 1.6 T 5 -144.0431226 -0.602514E-06 0.209E-03 0.20 4.9 T 6 -144.0431226 -0.373161E-07 0.984E-04 0.20 10.5 T 7 -144.0431226 -0.174349E-07 0.776E-04 0.20 13.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8709834 Eh change -0.4455697E-04 Eh gradient norm : 0.0014566 Eh/α predicted -0.2130816E-04 ( -52.18%) displ. norm : 0.3211102 α lambda -0.3553304E-04 maximum displ.: 0.1561530 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -144.0430782 -0.144043E+03 0.508E-02 0.20 0.0 T 2 -144.0430788 -0.624574E-06 0.321E-02 0.20 1.0 T 3 -144.0430730 0.580257E-05 0.398E-02 0.20 1.0 T 4 -144.0430799 -0.692037E-05 0.296E-03 0.20 3.5 T 5 -144.0430802 -0.285819E-06 0.162E-03 0.20 6.4 T 6 -144.0430802 -0.304678E-08 0.890E-04 0.20 11.6 T 7 -144.0430802 -0.905075E-08 0.407E-04 0.20 25.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8710263 Eh change -0.4283617E-04 Eh gradient norm : 0.0013997 Eh/α predicted -0.1858144E-04 ( -56.62%) displ. norm : 0.3735796 α lambda -0.4212174E-04 maximum displ.: 0.1896432 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -144.0431268 -0.144043E+03 0.569E-02 0.20 0.0 T 2 -144.0431276 -0.799784E-06 0.353E-02 0.20 1.0 T 3 -144.0431187 0.885813E-05 0.440E-02 0.21 1.0 T 4 -144.0431288 -0.100904E-04 0.353E-03 0.20 2.9 T 5 -144.0431294 -0.534671E-06 0.167E-03 0.20 6.2 T 6 -144.0431294 -0.275748E-07 0.125E-03 0.20 8.3 T 7 -144.0431294 -0.863631E-08 0.535E-04 0.20 19.3 T 8 -144.0431294 -0.101647E-07 0.199E-04 0.20 51.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8710785 Eh change -0.5225515E-04 Eh gradient norm : 0.0014838 Eh/α predicted -0.2236811E-04 ( -57.19%) displ. norm : 0.4437763 α lambda -0.4480875E-04 maximum displ.: 0.2319885 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -144.0426798 -0.144043E+03 0.647E-02 0.21 0.0 T 2 -144.0426808 -0.993842E-06 0.397E-02 0.20 1.0 T 3 -144.0426672 0.135916E-04 0.475E-02 0.21 1.0 T 4 -144.0426825 -0.152895E-04 0.351E-03 0.21 2.9 T 5 -144.0426831 -0.644779E-06 0.153E-03 0.20 6.7 T 6 -144.0426832 -0.864434E-07 0.111E-03 0.20 9.3 T 7 -144.0426832 -0.146323E-07 0.503E-04 0.20 20.5 T 8 -144.0426832 -0.442569E-08 0.241E-04 0.20 42.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.8711324 Eh change -0.5392060E-04 Eh gradient norm : 0.0015324 Eh/α predicted -0.2436936E-04 ( -54.81%) displ. norm : 0.4363103 α lambda -0.3936125E-04 maximum displ.: 0.2333270 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -144.0431834 -0.144043E+03 0.609E-02 0.20 0.0 T 2 -144.0431843 -0.893188E-06 0.369E-02 0.20 1.0 T 3 -144.0431716 0.127126E-04 0.412E-02 0.21 1.0 T 4 -144.0431856 -0.140395E-04 0.364E-03 0.20 2.8 T 5 -144.0431861 -0.448389E-06 0.145E-03 0.20 7.1 T 6 -144.0431861 -0.272600E-07 0.122E-03 0.20 8.5 T 7 -144.0431861 -0.160850E-08 0.435E-04 0.20 23.7 T 8 -144.0431861 -0.713243E-08 0.179E-04 0.20 57.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8711791 Eh change -0.4668123E-04 Eh gradient norm : 0.0014617 Eh/α predicted -0.2134819E-04 ( -54.27%) displ. norm : 0.4829520 α lambda -0.4071679E-04 maximum displ.: 0.2622025 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -144.0426714 -0.144043E+03 0.654E-02 0.20 0.0 T 2 -144.0426719 -0.520887E-06 0.388E-02 0.20 1.0 T 3 -144.0426310 0.409301E-04 0.360E-02 0.21 1.0 T 4 -144.0426737 -0.427539E-04 0.913E-03 0.20 1.1 T 5 -144.0426747 -0.946067E-06 0.281E-03 0.20 3.7 T 6 -144.0426747 -0.493133E-07 0.100E-03 0.20 10.3 T 7 -144.0426747 -0.112488E-07 0.645E-04 0.20 16.0 T 8 -144.0426747 -0.622902E-08 0.302E-04 0.20 34.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.042 sec * total energy : -141.8712291 Eh change -0.5001219E-04 Eh gradient norm : 0.0013763 Eh/α predicted -0.2247184E-04 ( -55.07%) displ. norm : 0.5650458 α lambda -0.4913236E-04 maximum displ.: 0.3097502 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -144.0424409 -0.144042E+03 0.740E-02 0.20 0.0 T 2 -144.0424418 -0.911629E-06 0.441E-02 0.20 1.0 T 3 -144.0423996 0.421768E-04 0.443E-02 0.20 1.0 T 4 -144.0424439 -0.443018E-04 0.980E-03 0.20 1.1 T 5 -144.0424448 -0.897636E-06 0.326E-03 0.20 3.2 T 6 -144.0424449 -0.812051E-07 0.109E-03 0.20 9.5 T 7 -144.0424449 -0.984025E-08 0.696E-04 0.20 14.8 T 8 -144.0424449 -0.330414E-08 0.344E-04 0.20 30.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.042 sec * total energy : -141.8712933 Eh change -0.6416142E-04 Eh gradient norm : 0.0014203 Eh/α predicted -0.2805492E-04 ( -56.27%) displ. norm : 0.7513094 α lambda -0.6707973E-04 maximum displ.: 0.4154261 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -144.0426250 -0.144043E+03 0.965E-02 0.20 0.0 T 2 -144.0426275 -0.256895E-05 0.576E-02 0.20 1.0 T 3 -144.0425810 0.465581E-04 0.606E-02 0.20 1.0 T 4 -144.0426301 -0.491119E-04 0.110E-02 0.20 1.0 T 5 -144.0426315 -0.138270E-05 0.457E-03 0.20 2.3 T 6 -144.0426316 -0.120893E-06 0.144E-03 0.20 7.2 T 7 -144.0426316 -0.145464E-07 0.955E-04 0.20 10.8 T 8 -144.0426316 -0.654543E-08 0.471E-04 0.20 21.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.041 sec * total energy : -141.8713748 Eh change -0.8151508E-04 Eh gradient norm : 0.0015867 Eh/α predicted -0.4195574E-04 ( -48.53%) displ. norm : 0.8010223 α lambda -0.6327686E-04 maximum displ.: 0.4457126 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -144.0405919 -0.144041E+03 0.988E-02 0.19 0.0 T 2 -144.0405953 -0.338975E-05 0.585E-02 0.20 1.0 T 3 -144.0405402 0.550136E-04 0.613E-02 0.19 1.0 T 4 -144.0405977 -0.574162E-04 0.121E-02 0.19 1.0 T 5 -144.0405998 -0.213110E-05 0.488E-03 0.20 2.1 T 6 -144.0405999 -0.144444E-06 0.163E-03 0.20 6.3 T 7 -144.0406000 -0.142742E-07 0.103E-03 0.20 10.0 T 8 -144.0406000 -0.103495E-07 0.525E-04 0.20 19.6 T 9 -144.0406000 -0.398907E-08 0.176E-04 0.20 58.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.042 sec * total energy : -141.8714443 Eh change -0.6944935E-04 Eh gradient norm : 0.0023580 Eh/α predicted -0.4066507E-04 ( -41.45%) displ. norm : 0.4618607 α lambda -0.5912542E-04 maximum displ.: 0.2619818 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -144.0432204 -0.144043E+03 0.556E-02 0.19 0.0 T 2 -144.0432217 -0.134837E-05 0.332E-02 0.19 1.0 T 3 -144.0432129 0.885376E-05 0.338E-02 0.19 1.0 T 4 -144.0432225 -0.960294E-05 0.495E-03 0.19 2.1 T 5 -144.0432230 -0.550984E-06 0.239E-03 0.19 4.3 T 6 -144.0432231 -0.385238E-07 0.931E-04 0.19 11.1 T 7 -144.0432231 -0.155424E-08 0.624E-04 0.19 16.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8714875 Eh change -0.4325910E-04 Eh gradient norm : 0.0015074 Eh/α predicted -0.3587091E-04 ( -17.08%) displ. norm : 0.8817590 α lambda -0.5115354E-04 maximum displ.: 0.4964268 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -144.0394417 -0.144039E+03 0.106E-01 0.19 0.0 T 2 -144.0394457 -0.392967E-05 0.644E-02 0.19 1.0 T 3 -144.0394128 0.328770E-04 0.754E-02 0.18 1.0 T 4 -144.0394491 -0.363447E-04 0.986E-03 0.19 1.0 T 5 -144.0394515 -0.241362E-05 0.439E-03 0.19 2.3 T 6 -144.0394517 -0.123789E-06 0.200E-03 0.19 5.2 T 7 -144.0394517 -0.654754E-08 0.120E-03 0.19 8.6 T 8 -144.0394517 -0.194733E-07 0.565E-04 0.19 18.3 T 9 -144.0394517 -0.524085E-08 0.167E-04 0.19 61.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.041 sec * total energy : -141.8715297 Eh change -0.4220671E-04 Eh gradient norm : 0.0030416 Eh/α predicted -0.3441827E-04 ( -18.45%) displ. norm : 0.2318033 α lambda -0.5222732E-04 maximum displ.: 0.1316430 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -144.0435170 -0.144044E+03 0.274E-02 0.19 0.0 T 2 -144.0435171 -0.338346E-07 0.205E-02 0.19 1.0 T 3 -144.0435172 -0.136494E-06 0.178E-02 0.19 1.0 T 4 -144.0435179 -0.701479E-06 0.389E-03 0.19 2.7 T 5 -144.0435183 -0.379521E-06 0.118E-03 0.19 8.7 T 6 -144.0435183 -0.382312E-08 0.666E-04 0.19 15.5 T 7 -144.0435183 -0.589137E-08 0.334E-04 0.19 30.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.041 sec * total energy : -141.8715661 Eh change -0.3634379E-04 Eh gradient norm : 0.0022113 Eh/α predicted -0.2751745E-04 ( -24.29%) displ. norm : 0.3611519 α lambda -0.5403871E-04 maximum displ.: 0.2043818 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -144.0449841 -0.144045E+03 0.422E-02 0.19 0.0 T 2 -144.0449835 0.618712E-06 0.305E-02 0.19 1.0 T 3 -144.0449817 0.182085E-05 0.313E-02 0.19 1.0 T 4 -144.0449855 -0.384164E-05 0.759E-03 0.19 1.4 T 5 -144.0449862 -0.700068E-06 0.221E-03 0.19 4.7 T 6 -144.0449862 -0.210399E-07 0.976E-04 0.19 10.6 T 7 -144.0449862 -0.190381E-07 0.516E-04 0.19 20.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -141.8716062 Eh change -0.4016686E-04 Eh gradient norm : 0.0022153 Eh/α predicted -0.3054853E-04 ( -23.95%) displ. norm : 0.4346111 α lambda -0.6641911E-04 maximum displ.: 0.2444052 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -144.0455672 -0.144046E+03 0.554E-02 0.19 0.0 T 2 -144.0455658 0.135698E-05 0.419E-02 0.18 1.0 T 3 -144.0455660 -0.212557E-06 0.374E-02 0.19 1.0 T 4 -144.0455700 -0.399817E-05 0.801E-03 0.19 1.3 T 5 -144.0455713 -0.129575E-05 0.218E-03 0.19 4.7 T 6 -144.0455713 -0.107060E-07 0.137E-03 0.19 7.5 T 7 -144.0455714 -0.367950E-07 0.693E-04 0.19 14.9 T 8 -144.0455714 -0.264131E-08 0.381E-04 0.19 27.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -141.8716556 Eh change -0.4933808E-04 Eh gradient norm : 0.0024115 Eh/α predicted -0.3948510E-04 ( -19.97%) displ. norm : 0.4898876 α lambda -0.5316582E-04 maximum displ.: 0.2817545 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -144.0430981 -0.144043E+03 0.593E-02 0.19 0.0 T 2 -144.0430976 0.490115E-06 0.407E-02 0.18 1.0 T 3 -144.0430921 0.553846E-05 0.451E-02 0.19 1.0 T 4 -144.0431008 -0.873439E-05 0.724E-03 0.19 1.4 T 5 -144.0431020 -0.120513E-05 0.207E-03 0.19 5.0 T 6 -144.0431020 -0.344443E-09 0.121E-03 0.19 8.5 T 7 -144.0431020 -0.278546E-07 0.648E-04 0.19 15.9 T 8 -144.0431020 -0.414329E-08 0.369E-04 0.19 27.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.042 sec * total energy : -141.8716939 Eh change -0.3827699E-04 Eh gradient norm : 0.0020938 Eh/α predicted -0.3296356E-04 ( -13.88%) displ. norm : 0.3331808 α lambda -0.3576048E-04 maximum displ.: 0.1956859 α in ANC's #5, #2, #1, ... * RMSD in coord.: 0.8715727 α energy gain -0.1322151E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0009400077403257E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010063 0.010141 0.010187 0.010223 0.010361 0.010454 0.010550 0.010634 0.010815 0.011117 0.011334 Highest eigenvalues 2.148469 2.156907 2.163710 2.254192 2.258744 2.322615 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -144.0430746 -0.144043E+03 0.410E-02 0.19 0.0 T 2 -144.0430739 0.721122E-06 0.273E-02 0.18 1.0 T 3 -144.0430662 0.769400E-05 0.338E-02 0.19 1.0 T 4 -144.0430758 -0.962961E-05 0.916E-03 0.19 1.1 T 5 -144.0430768 -0.100363E-05 0.218E-03 0.19 4.7 T 6 -144.0430768 -0.419740E-07 0.810E-04 0.19 12.7 T 7 -144.0430768 -0.911356E-08 0.579E-04 0.19 17.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717190 Eh change -0.2512968E-04 Eh gradient norm : 0.0016271 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0372382 α lambda -0.1341161E-04 maximum displ.: 0.0136985 α in ANC's #17, #7, #30, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -144.0447435 -0.144045E+03 0.109E-02 0.18 0.0 T 2 -144.0447412 0.229373E-05 0.157E-02 0.19 1.0 T 3 -144.0447445 -0.332358E-05 0.503E-03 0.18 2.1 T 4 -144.0447443 0.235301E-06 0.520E-03 0.18 2.0 T 5 -144.0447446 -0.286555E-06 0.915E-04 0.18 11.3 T 6 -144.0447446 -0.629933E-08 0.264E-04 0.18 39.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717333 Eh change -0.1432176E-04 Eh gradient norm : 0.0008385 Eh/α predicted -0.6805882E-05 ( -52.48%) displ. norm : 0.0937981 α lambda -0.2080965E-04 maximum displ.: 0.0355971 α in ANC's #7, #17, #30, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -144.0462619 -0.144046E+03 0.250E-02 0.18 0.0 T 2 -144.0462550 0.688794E-05 0.230E-02 0.19 1.0 T 3 -144.0462625 -0.746754E-05 0.182E-02 0.18 1.0 T 4 -144.0462655 -0.302905E-05 0.103E-02 0.18 1.0 T 5 -144.0462665 -0.101071E-05 0.353E-03 0.18 2.9 T 6 -144.0462668 -0.239022E-06 0.891E-04 0.18 11.6 T 7 -144.0462668 -0.444049E-08 0.357E-04 0.18 28.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717391 Eh change -0.5807111E-05 Eh gradient norm : 0.0022574 Eh/α predicted -0.1044870E-04 ( 79.93%) displ. norm : 0.0314411 α lambda -0.1808286E-04 maximum displ.: 0.0135475 α in ANC's #7, #5, #10, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -144.0453359 -0.144045E+03 0.102E-02 0.18 0.0 T 2 -144.0453355 0.359224E-06 0.115E-02 0.18 1.0 T 3 -144.0453362 -0.646497E-06 0.464E-03 0.18 2.2 T 4 -144.0453361 0.718441E-07 0.402E-03 0.18 2.6 T 5 -144.0453362 -0.128620E-06 0.572E-04 0.18 18.0 T 6 -144.0453362 -0.337153E-08 0.205E-04 0.18 50.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717506 Eh change -0.1152430E-04 Eh gradient norm : 0.0011041 Eh/α predicted -0.9054980E-05 ( -21.43%) displ. norm : 0.0467598 α lambda 0.3331411E-05 maximum displ.: 0.0201142 α in ANC's #7, #5, #10, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -144.0438990 -0.144044E+03 0.151E-02 0.18 0.0 T 2 -144.0438982 0.793149E-06 0.167E-02 0.18 1.0 T 3 -144.0438997 -0.146491E-05 0.687E-03 0.18 1.5 T 4 -144.0438995 0.155856E-06 0.569E-03 0.18 1.8 T 5 -144.0438998 -0.280136E-06 0.883E-04 0.18 11.7 T 6 -144.0438998 -0.831312E-08 0.292E-04 0.18 35.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717433 Eh change 0.7327272E-05 Eh gradient norm : 0.0022574 Eh/α predicted 0.1667095E-05 ( -77.25%) displ. norm : 0.0204312 α lambda -0.1517137E-04 maximum displ.: 0.0072820 α in ANC's #17, #30, #15, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -144.0442205 -0.144044E+03 0.781E-03 0.18 0.0 T 2 -144.0442199 0.646056E-06 0.104E-02 0.18 1.0 T 3 -144.0442208 -0.982571E-06 0.337E-03 0.18 3.1 T 4 -144.0442208 0.350585E-07 0.370E-03 0.18 2.8 T 5 -144.0442209 -0.721158E-07 0.524E-04 0.18 19.7 T 6 -144.0442209 -0.279078E-08 0.172E-04 0.18 59.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717540 Eh change -0.1070220E-04 Eh gradient norm : 0.0010205 Eh/α predicted -0.7590129E-05 ( -29.08%) displ. norm : 0.0286671 α lambda -0.7130873E-05 maximum displ.: 0.0109079 α in ANC's #7, #5, #13, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -144.0446700 -0.144045E+03 0.995E-03 0.18 0.0 T 2 -144.0446693 0.747634E-06 0.121E-02 0.18 1.0 T 3 -144.0446705 -0.119227E-05 0.472E-03 0.18 2.2 T 4 -144.0446704 0.560650E-07 0.475E-03 0.18 2.2 T 5 -144.0446705 -0.137198E-06 0.729E-04 0.18 14.2 T 6 -144.0446705 -0.593431E-08 0.219E-04 0.18 47.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.041 sec * total energy : -141.8717591 Eh change -0.5062689E-05 Eh gradient norm : 0.0005858 Eh/α predicted -0.3568533E-05 ( -29.51%) displ. norm : 0.0353043 α lambda -0.2749673E-05 maximum displ.: 0.0181565 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -144.0445283 -0.144045E+03 0.783E-03 0.18 0.0 T 2 -144.0445283 -0.104848E-07 0.488E-03 0.18 2.1 T 3 -144.0445281 0.169418E-06 0.677E-03 0.18 1.5 T 4 -144.0445283 -0.185638E-06 0.551E-04 0.18 18.7 T 5 -144.0445283 -0.867121E-08 0.212E-04 0.18 48.7 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.042 sec * total energy : -141.8717629 Eh change -0.3863815E-05 Eh gradient norm : 0.0004647 Eh/α predicted -0.1397600E-05 ( -63.83%) displ. norm : 0.1521759 α lambda -0.1105789E-04 maximum displ.: 0.0744783 α in ANC's #7, #5, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 74 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0226137 Eh -14.1903 kcal/mol total RMSD : 2.1336008 a0 1.1291 Å total power (kW/mol): -0.8023276 (step) -5.2553 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.298 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.433 sec ( 3.833%) ANC generation ... 0 min, 0.035 sec ( 0.311%) coordinate transformation ... 0 min, 0.005 sec ( 0.046%) single point calculation ... 0 min, 10.733 sec ( 94.999%) optimization log ... 0 min, 0.035 sec ( 0.308%) hessian update ... 0 min, 0.006 sec ( 0.050%) rational function ... 0 min, 0.029 sec ( 0.254%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -2.36131223389479 4.50526585162747 6.93221912941648 Mo -2.20913258877611 2.68104780334278 6.38913158526456 N -2.77840914110770 1.48437003720437 7.78264002047689 C -1.97585778836641 1.32460101805124 8.98669240575189 C -1.04707211084466 2.53345255213115 9.10340960125428 N -0.55715646483097 2.87322689348173 7.75788559500753 C -0.08950902808917 4.26550273867128 7.69462507224675 C -1.30632053768948 5.18549709450817 7.65720977478687 C 0.53086525801009 1.96589377904226 7.36775651595582 C 0.60863502716292 1.94996080441250 5.84226333927576 N -0.75352205944870 2.03566225029242 5.34306469604459 H -1.04060836836463 6.13591233710428 7.17095183210066 H -1.64923605568528 5.43272189037316 8.67654752224107 H 0.47555886273311 4.39014929849231 6.76489275195730 H 0.56713443598141 4.50433393634035 8.54121676832459 H 1.09206779430625 1.01998225713104 5.51735773017081 H 1.21848528540858 2.78348102128319 5.45841900466978 H 0.28123608809063 0.95778816790875 7.71280579835868 H 1.48313129811175 2.26698850171472 7.82228314526530 H -2.61039556112332 1.26844227663687 9.88122997928669 H -1.40550905755313 0.38065838752036 8.94177796202994 H -1.62327411439286 3.38170551810742 9.48735095694733 H -0.21438575788075 2.33582238529947 9.79050307794830 C -3.53410752735016 5.35369962182834 6.78626362056728 C -4.77408321731090 4.53928868556095 6.62186780591625 C -5.66202039827229 4.74862768182561 5.61292013252062 C -6.90122408148926 4.10287025817951 5.40638693365227 N -7.34253962481213 3.14898413133208 6.31913666950396 C -8.55084176840555 2.55581147799208 6.20196360624439 N -9.39177305240816 2.77728118647638 5.26556269752831 C -9.03912002283079 3.68690904159162 4.28357086370636 C -9.94432512248591 3.91649976372378 3.25520056534307 C -9.64301091545558 4.81319618000000 2.24476829897656 C -8.42665581735178 5.48290396923897 2.25872276573132 C -7.51438435778608 5.26947968056692 3.27280291625010 C -7.79230364823171 4.37356473148727 4.31563428547141 C -0.94303001399403 1.34749120095955 4.07560398982642 C -1.59994355823537 0.01566872726392 4.31234720473684 C -2.37673252824581 -0.65405691610398 3.46506949513235 C -2.80624672129397 -0.20984629678440 2.13517507460837 N -3.40459768279099 0.96577858668121 2.02717355558627 C -3.83799335319653 1.34637663245005 0.81675189630884 N -3.73800293051056 0.68265758563576 -0.29295461845567 C -3.13008863102586 -0.52561824587633 -0.23730499390383 C -2.99092247663738 -1.28503749335009 -1.41443763511579 C -2.36455520662246 -2.50134812845219 -1.36861835247838 C -1.85314123365883 -3.00113330114644 -0.15941645078344 C -1.97703026660207 -2.28755010062999 1.00190591385157 C -2.62655331974721 -1.03701309139680 0.99287562356624 C -3.96397699145885 0.65229538913459 7.80221747715616 C -5.04921347811539 1.23015148971940 8.65755149217300 C -6.33442398144941 0.85717582754665 8.69742599435173 C -6.95822814337892 -0.17721414538315 7.88898665557592 N -6.23267387310731 -0.73679729607763 6.93315121793430 C -6.81469384810269 -1.63786178216369 6.14212568187690 N -8.04765423859615 -2.04918985137660 6.19005058583341 C -8.82765298036264 -1.52867725783272 7.16406833165035 C -10.16528486729447 -1.96038450725233 7.26196652599365 C -10.97417608254639 -1.46269911329677 8.24543240435156 C -10.47813275051217 -0.52635465297480 9.16589450527714 C -9.18467868498308 -0.08440728032666 9.09114704454402 C -8.32236918436123 -0.56376391335367 8.08417320017063 H -3.41096339637138 6.03901928554625 5.93374730777788 H -3.64264736408352 5.97312150022803 7.69439878002351 H -4.95587158345045 3.82396979131300 7.41668296514868 H -5.40813575908095 5.50708602441963 4.88720761736310 H -8.81580959807274 1.84197790727781 6.97041042843368 H -10.87900696415632 3.37902445869004 3.27053878685471 H -10.35081150133102 4.98939725754472 1.44985805814228 H -8.18863002117855 6.17999395883897 1.46940027361025 H -6.57911202773200 5.80561392509757 3.25320144280747 H 0.02443894719221 1.18144238318706 3.57736728864052 H -1.55388095453211 1.95696590934738 3.40025001108329 H -1.34701170779137 -0.44257149982052 5.26365287704186 H -2.73129425155109 -1.63956721883806 3.73660264128066 H -4.32674441221000 2.31303928781911 0.77530362205109 H -3.38557682679147 -0.87719136601687 -2.33135253459750 H -2.25646504967671 -3.08641322634955 -2.26930967002314 H -1.35706382146915 -3.95969743326736 -0.15390607996963 H -1.57660611538754 -2.66909010606655 1.92817702449736 H -3.72816294456919 -0.35942734014432 8.17160880337614 H -4.34106479099462 0.52519176718075 6.78069472818559 H -4.73460773535159 2.03691808242131 9.31128882749035 H -6.98990850765190 1.36663118885479 9.38822196217157 H -6.18264889945418 -2.06353967747573 5.37109638237108 H -10.51318005732969 -2.68746761545339 6.54556583169342 H -11.99943020649104 -1.79085922412378 8.32402439910116 H -11.12869141243106 -0.15347118763836 9.94239680234809 H -8.82865148082306 0.62741363396919 9.81931495569249 N -3.48335011825217 2.46114616586086 5.23593017577775 N -4.40632062012020 2.18795845654904 4.36654742294589 H -6.72403145728772 2.89488973759704 7.07789267738863 H -4.10428940746974 1.72672189993876 3.48466346263417 H -5.16168155522562 2.86803299688869 4.27514548253132 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9094 N1-C8=1.4496 N1-C24=1.4549 Mo2-N1=1.9094 Mo2-N3=1.9230 Mo2-N6=2.1539 Mo2-N11=1.9051 Mo2-N90=1.7326 N3-Mo2=1.9230 N3-C4=1.4558 N3-C50=1.4486 C4-N3=1.4558 C4-C5=1.5289 C4-H20=1.0982 C4-H21=1.1038 C5-C4=1.5289 C5-N6=1.4717 C5-H22=1.0950 C5-H23=1.0975 N6-Mo2=2.1539 N6-C5=1.4717 N6-C7=1.4701 N6-C9=1.4694 C7-N6=1.4701 C7-C8=1.5259 C7-H14=1.0951 C7-H15=1.0977 C8-N1=1.4496 C8-C7=1.5259 C8-H12=1.1002 C8-H13=1.1035 C9-N6=1.4694 C9-C10=1.5276 C9-H18=1.0944 C9-H19=1.0973 C10-C9=1.5276 C10-N11=1.4533 C10-H16=1.0973 C10-H17=1.1018 N11-Mo2=1.9051 N11-C10=1.4533 N11-C37=1.4546 H12-C8=1.1002 H13-C8=1.1035 H14-C7=1.0951 H15-C7=1.0977 H16-C10=1.0973 H17-C10=1.1018 H18-C9=1.0944 H19-C9=1.0973 H20-C4=1.0982 H21-C4=1.1038 H22-C5=1.0950 H23-C5=1.0975 C24-N1=1.4549 C24-C25=1.4926 C24-H63=1.1007 C24-H64=1.1046 C25-C24=1.4926 C25-C26=1.3602 C25-H65=1.0846 C26-C25=1.3602 C26-C27=1.4125 C26-H66=1.0800 C27-C26=1.4125 C27-N28=1.3920 C27-C36=1.4342 N28-C27=1.3920 N28-C29=1.3511 N28-H92=1.0113 C29-N28=1.3511 C29-N30=1.2779 C29-H67=1.0818 N30-C29=1.2779 N30-C31=1.3842 C31-N30=1.3842 C31-C32=1.3891 C31-C36=1.4238 C32-C31=1.3891 C32-C33=1.3841 C32-H68=1.0783 C33-C32=1.3841 C33-C34=1.3886 C33-H69=1.0788 C34-C33=1.3886 C34-C35=1.3806 C34-H70=1.0796 C35-C34=1.3806 C35-C36=1.4026 C35-H71=1.0782 C36-C27=1.4342 C36-C31=1.4238 C36-C35=1.4026 C37-N11=1.4546 C37-C38=1.5038 C37-H72=1.1008 C37-H73=1.0958 C38-C37=1.5038 C38-C39=1.3303 C38-H74=1.0858 C39-C38=1.3303 C39-C40=1.4664 C39-H75=1.0820 C40-C39=1.4664 C40-N41=1.3235 C40-C49=1.4217 N41-C40=1.3235 N41-C42=1.3408 C42-N41=1.3408 C42-N43=1.2969 C42-H76=1.0840 N43-C42=1.2969 N43-C44=1.3537 C44-N43=1.3537 C44-C45=1.4077 C44-C49=1.4242 C45-C44=1.4077 C45-C46=1.3689 C45-H77=1.0783 C46-C45=1.3689 C46-C47=1.4048 C46-H78=1.0795 C47-C46=1.4048 C47-C48=1.3687 C47-H79=1.0793 C48-C47=1.3687 C48-C49=1.4092 C48-H80=1.0788 C49-C40=1.4217 C49-C44=1.4242 C49-C48=1.4092 C50-N3=1.4486 C50-C51=1.4977 C50-H81=1.1026 C50-H82=1.0963 C51-C50=1.4977 C51-C52=1.3388 C51-H83=1.0850 C52-C51=1.3388 C52-C53=1.4535 C52-H84=1.0800 C53-C52=1.4535 C53-N54=1.3241 C53-C62=1.4312 N54-C53=1.3241 N54-C55=1.3328 C55-N54=1.3328 C55-N56=1.3006 C55-H85=1.0841 N56-C55=1.3006 N56-C57=1.3521 C57-N56=1.3521 C57-C58=1.4090 C57-C62=1.4258 C58-C57=1.4090 C58-C59=1.3672 C58-H86=1.0784 C59-C58=1.3672 C59-C60=1.4036 C59-H87=1.0794 C60-C59=1.4036 C60-C61=1.3689 C60-H88=1.0795 C61-C60=1.3689 C61-C62=1.4097 C61-H89=1.0787 C62-C53=1.4312 C62-C57=1.4258 C62-C61=1.4097 H63-C24=1.1007 H64-C24=1.1046 H65-C25=1.0846 H66-C26=1.0800 H67-C29=1.0818 H68-C32=1.0783 H69-C33=1.0788 H70-C34=1.0796 H71-C35=1.0782 H72-C37=1.1008 H73-C37=1.0958 H74-C38=1.0858 H75-C39=1.0820 H76-C42=1.0840 H77-C45=1.0783 H78-C46=1.0795 H79-C47=1.0793 H80-C48=1.0788 H81-C50=1.1026 H82-C50=1.0963 H83-C51=1.0850 H84-C52=1.0800 H85-C55=1.0841 H86-C58=1.0784 H87-C59=1.0794 H88-C60=1.0795 H89-C61=1.0787 N90-Mo2=1.7326 N90-N91=1.2970 N91-N90=1.2970 N91-H93=1.0400 N91-H94=1.0205 H92-N28=1.0113 H93-N91=1.0400 H94-N91=1.0205 C H Rav=1.0891 sigma=0.0096 Rmin=1.0782 Rmax=1.1046 39 C C Rav=1.4201 sigma=0.0527 Rmin=1.3303 Rmax=1.5289 33 N H Rav=1.0240 sigma=0.0120 Rmin=1.0113 Rmax=1.0400 3 N C Rav=1.3885 sigma=0.0658 Rmin=1.2779 Rmax=1.4717 21 N N Rav=1.2970 sigma=0.0000 Rmin=1.2970 Rmax=1.2970 1 Mo N Rav=1.9248 sigma=0.1342 Rmin=1.7326 Rmax=2.1539 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.18 C24-N1-Mo2=126.36 C24-N1-C8=111.30 N3-Mo2-N1=111.40 N6-Mo2-N1= 78.18 N6-Mo2-N3= 79.75 N11-Mo2-N1=122.73 N11-Mo2-N3=114.41 N11-Mo2-N6= 78.06 N90-Mo2-N1=104.59 N90-Mo2-N3=100.70 N90-Mo2-N6=176.70 N90-Mo2-N11= 98.83 C4-N3-Mo2=120.29 C50-N3-Mo2=127.56 C50-N3-C4=112.15 C5-C4-N3=108.13 H20-C4-N3=111.15 H20-C4-C5=109.22 H21-C4-N3=110.19 H21-C4-C5=111.43 H21-C4-H20=106.74 N6-C5-C4=108.36 H22-C5-C4=108.64 H22-C5-N6=108.48 H23-C5-C4=111.49 H23-C5-N6=111.19 H23-C5-H22=108.62 C5-N6-Mo2=107.76 C7-N6-Mo2=107.53 C7-N6-C5=111.34 C9-N6-Mo2=110.13 C9-N6-C5=110.28 C9-N6-C7=109.74 C8-C7-N6=108.57 H14-C7-N6=107.97 H14-C7-C8=108.79 H15-C7-N6=111.29 H15-C7-C8=111.39 H15-C7-H14=108.74 C7-C8-N1=108.04 H12-C8-N1=111.11 H12-C8-C7=109.82 H13-C8-N1=109.93 H13-C8-C7=111.11 H13-C8-H12=106.85 C10-C9-N6=108.02 H18-C9-N6=108.43 H18-C9-C10=108.47 H19-C9-N6=111.29 H19-C9-C10=111.86 H19-C9-H18=108.67 N11-C10-C9=107.14 H16-C10-C9=109.08 H16-C10-N11=111.17 H17-C10-C9=111.60 H17-C10-N11=110.76 H17-C10-H16=107.11 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 86.42 N3-Mo2-N1-C24=271.48 N6-Mo2-N1-C8= 12.51 N6-Mo2-N1-C24=197.57 N11-Mo2-N1-C8=305.20 N11-Mo2-N1-C24=130.26 N90-Mo2-N1-C8=194.36 N90-Mo2-N1-C24= 19.42 C4-N3-Mo2-N1=289.66 C4-N3-Mo2-N6= 2.54 C4-N3-Mo2-N11= 74.30 C4-N3-Mo2-N90=179.21 C50-N3-Mo2-N1=110.40 C50-N3-Mo2-N6=183.28 C50-N3-Mo2-N11=255.05 C50-N3-Mo2-N90=359.95 C5-C4-N3-Mo2= 19.49 C5-C4-N3-C50=198.85 H20-C4-N3-Mo2=139.37 H20-C4-N3-C50=318.73 H21-C4-N3-Mo2=257.48 H21-C4-N3-C50= 76.84 N6-C5-C4-N3=320.51 N6-C5-C4-H20=199.42 N6-C5-C4-H21= 81.74 H22-C5-C4-N3= 78.17 H22-C5-C4-H20=317.09 H22-C5-C4-H21=199.41 H23-C5-C4-N3=197.83 H23-C5-C4-H20= 76.75 H23-C5-C4-H21=319.07 C5-N6-Mo2-N1= 89.78 C5-N6-Mo2-N3=335.16 C5-N6-Mo2-N11=217.29 C5-N6-Mo2-N90=237.05 C7-N6-Mo2-N1=329.66 C7-N6-Mo2-N3=215.04 C7-N6-Mo2-N11= 97.17 C7-N6-Mo2-N90=116.93 C9-N6-Mo2-N1=210.12 C9-N6-Mo2-N3= 95.50 C9-N6-Mo2-N11=337.63 C9-N6-Mo2-N90=357.39 Mo2-N6-C5-C4= 41.11 Mo2-N6-C5-H22=283.34 Mo2-N6-C5-H23=163.96 C7-N6-C5-C4=158.79 C7-N6-C5-H22= 41.02 C7-N6-C5-H23=281.65 C9-N6-C5-C4=280.87 C9-N6-C5-H22=163.10 C9-N6-C5-H23= 43.73 C8-C7-N6-Mo2= 42.24 C8-C7-N6-C5=284.41 C8-C7-N6-C9=162.02 H14-C7-N6-Mo2=284.46 H14-C7-N6-C5=166.63 H14-C7-N6-C9= 44.24 H15-C7-N6-Mo2=165.19 H15-C7-N6-C5= 47.36 H15-C7-N6-C9=284.97 C7-C8-N1-Mo2= 7.70 C7-C8-N1-C24=183.33 H12-C8-N1-Mo2=128.23 H12-C8-N1-C24=303.86 H13-C8-N1-Mo2=246.29 H13-C8-N1-C24= 61.92 N1-C8-C7-N6=326.66 N1-C8-C7-H14= 83.92 N1-C8-C7-H15=203.77 H12-C8-C7-N6=205.33 H12-C8-C7-H14=322.59 H12-C8-C7-H15= 82.44 H13-C8-C7-N6= 87.34 H13-C8-C7-H14=204.59 H13-C8-C7-H15=324.45 C10-C9-N6-Mo2= 38.07 C10-C9-N6-C5=156.88 C10-C9-N6-C7=279.89 H18-C9-N6-Mo2=280.71 H18-C9-N6-C5= 39.52 H18-C9-N6-C7=162.53 H19-C9-N6-Mo2=161.24 H19-C9-N6-C5=280.04 H19-C9-N6-C7= 43.05 N11-C10-C9-N6=323.49 N11-C10-C9-H18= 80.82 N11-C10-C9-H19=200.67 H16-C10-C9-N6=203.04 H16-C10-C9-H18=320.38 H16-C10-C9-H19= 80.23 H17-C10-C9-N6= 84.90 H17-C10-C9-H18=202.23 H17-C10-C9-H19=322.08 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 147 : : # electrons 263 : : 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 -144.0445283 -0.144045E+03 0.138E-04 0.18 0.0 T 2 -144.0445283 0.304254E-09 0.249E-04 0.18 41.4 T 3 -144.0445283 -0.638209E-09 0.460E-05 0.18 224.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7278232 -19.8051 ... ... ... ... 126 2.0000 -0.4065620 -11.0631 127 2.0000 -0.4030828 -10.9684 128 2.0000 -0.3966985 -10.7947 129 2.0000 -0.3866343 -10.5209 130 2.0000 -0.3827812 -10.4160 131 2.0000 -0.3817461 -10.3878 132 0.9647 -0.3292133 -8.9584 (HOMO) 133 0.0224 -0.3224862 -8.7753 (LUMO) 134 0.0129 -0.3219522 -8.7608 135 -0.2825333 -7.6881 136 -0.2806106 -7.6358 137 -0.2781786 -7.5696 ... ... ... 255 1.5222522 41.4226 ------------------------------------------------------------- HL-Gap 0.0067271 Eh 0.1831 eV Fermi-level -0.3407056 Eh -9.2711 eV SCC (total) 0 d, 0 h, 0 min, 0.093 sec SCC setup ... 0 min, 0.002 sec ( 2.400%) Dispersion ... 0 min, 0.002 sec ( 2.011%) classical contributions ... 0 min, 0.000 sec ( 0.204%) integral evaluation ... 0 min, 0.010 sec ( 10.808%) iterations ... 0 min, 0.035 sec ( 38.254%) molecular gradient ... 0 min, 0.042 sec ( 44.840%) printout ... 0 min, 0.001 sec ( 1.427%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.871762939406 Eh :: :: total w/o Gsasa/hb -141.822985822186 Eh :: :: gradient norm 0.000464552934 Eh/a0 :: :: HOMO-LUMO gap 0.183054343337 eV :: ::.................................................:: :: SCC energy -144.044528311666 Eh :: :: -> isotropic ES 0.158370572117 Eh :: :: -> anisotropic ES 0.010686547380 Eh :: :: -> anisotropic XC 0.109006368186 Eh :: :: -> dispersion -0.133493045977 Eh :: :: -> Gsolv -0.092351757929 Eh :: :: -> Gelec -0.043574640709 Eh :: :: -> Gsasa -0.053300997091 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.168154879745 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 : 0.00046 estimated CPU time 50.25 min estimated wall time 4.19 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.52 5.99 8.72 14.69 17.36 18.99 eigval : 23.24 30.44 32.37 47.43 52.99 56.27 eigval : 62.21 66.75 69.54 83.81 88.86 98.61 eigval : 107.77 114.59 125.14 139.97 150.83 155.06 eigval : 157.99 162.66 164.82 169.55 188.66 200.86 eigval : 206.47 210.00 211.91 216.25 234.32 240.73 eigval : 260.14 262.90 273.30 290.21 301.46 310.16 eigval : 319.58 330.45 346.77 357.15 362.53 363.67 eigval : 366.53 378.19 384.37 388.39 396.60 408.66 eigval : 417.10 420.23 423.72 431.19 437.85 439.03 eigval : 451.08 455.67 462.02 478.72 484.08 485.93 eigval : 490.42 499.33 503.42 507.58 516.41 518.98 eigval : 524.22 537.77 543.67 548.56 552.33 570.66 eigval : 572.37 586.28 596.82 602.49 612.62 623.57 eigval : 625.06 667.37 675.77 677.88 679.99 701.87 eigval : 710.73 716.40 723.27 756.77 760.56 762.38 eigval : 766.56 767.91 783.69 785.40 787.36 791.97 eigval : 801.09 804.71 808.62 851.58 864.63 866.83 eigval : 870.13 873.27 876.52 879.88 885.81 887.73 eigval : 894.70 897.68 898.85 902.14 909.81 911.56 eigval : 915.65 917.48 920.32 921.44 932.94 933.84 eigval : 934.08 936.70 966.63 989.68 997.49 1009.81 eigval : 1011.23 1012.38 1036.07 1041.42 1047.15 1053.49 eigval : 1056.85 1066.62 1072.23 1074.49 1080.55 1083.41 eigval : 1085.99 1097.64 1109.91 1117.66 1119.56 1122.94 eigval : 1134.67 1139.26 1141.63 1143.62 1146.52 1152.91 eigval : 1158.32 1173.60 1174.78 1177.71 1182.82 1184.69 eigval : 1187.25 1190.47 1194.25 1197.35 1207.74 1208.56 eigval : 1213.78 1214.82 1218.80 1228.06 1230.07 1232.90 eigval : 1234.55 1236.61 1242.60 1243.82 1244.55 1257.65 eigval : 1268.12 1275.84 1276.39 1282.84 1288.66 1292.99 eigval : 1301.79 1318.75 1320.78 1321.19 1324.60 1328.46 eigval : 1331.58 1332.73 1333.55 1335.67 1338.32 1343.00 eigval : 1348.04 1357.92 1365.25 1379.20 1385.90 1389.76 eigval : 1390.73 1418.40 1423.15 1431.90 1433.32 1439.55 eigval : 1446.09 1447.28 1449.50 1451.20 1457.31 1458.57 eigval : 1460.82 1473.94 1487.84 1491.32 1492.75 1499.23 eigval : 1520.16 1522.72 1525.34 1534.76 1545.53 1548.98 eigval : 1550.27 1596.54 1597.37 1599.92 1638.75 1675.61 eigval : 2808.40 2821.57 2824.33 2837.31 2844.40 2861.68 eigval : 2863.12 2867.01 2882.36 2903.86 2913.31 2914.56 eigval : 2916.26 2918.71 2922.86 2926.18 2948.85 2953.31 eigval : 2958.30 3011.12 3012.91 3025.44 3034.98 3037.80 eigval : 3057.40 3059.14 3084.15 3085.03 3088.70 3089.17 eigval : 3089.57 3093.66 3095.08 3095.24 3101.32 3101.77 eigval : 3103.94 3111.39 3111.88 3112.17 3224.87 3381.66 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7278231 -19.8051 ... ... ... ... 120 2.0000 -0.4283357 -11.6556 121 2.0000 -0.4224810 -11.4963 122 2.0000 -0.4210509 -11.4574 123 2.0000 -0.4189203 -11.3994 124 2.0000 -0.4167255 -11.3397 125 2.0000 -0.4096181 -11.1463 126 2.0000 -0.4065620 -11.0631 127 2.0000 -0.4030827 -10.9684 128 2.0000 -0.3966985 -10.7947 129 2.0000 -0.3866343 -10.5209 130 2.0000 -0.3827811 -10.4160 131 2.0000 -0.3817459 -10.3878 132 0.9647 -0.3292133 -8.9583 (HOMO) 133 0.0224 -0.3224862 -8.7753 (LUMO) 134 0.0129 -0.3219520 -8.7608 135 -0.2825333 -7.6881 136 -0.2806105 -7.6358 137 -0.2781785 -7.5696 138 -0.2744893 -7.4692 139 -0.2724369 -7.4134 140 -0.2586856 -7.0392 141 -0.2563937 -6.9768 142 -0.2499216 -6.8007 143 -0.2301563 -6.2629 ... ... ... 255 1.5222526 41.4226 ------------------------------------------------------------- HL-Gap 0.0067270 Eh 0.1831 eV Fermi-level -0.3407055 Eh -9.2711 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.236 26.177 7.599 2 42 Mo 5.157 0.476 365.542 39.323 3 7 N 2.677 -0.236 26.165 7.597 4 6 C 3.863 0.003 20.492 6.438 5 6 C 3.863 -0.015 20.797 6.485 6 7 N 3.558 -0.122 23.638 7.221 7 6 C 3.869 -0.012 20.755 6.478 8 6 C 3.859 0.010 20.378 6.420 9 6 C 3.843 -0.014 20.789 6.486 10 6 C 3.845 0.007 20.435 6.430 11 7 N 2.680 -0.238 26.214 7.604 12 1 H 0.923 0.062 2.179 2.308 13 1 H 0.923 0.056 2.243 2.342 14 1 H 0.924 0.085 1.929 2.172 15 1 H 0.924 0.076 2.021 2.223 16 1 H 0.924 0.066 2.135 2.285 17 1 H 0.923 0.056 2.243 2.342 18 1 H 0.924 0.087 1.911 2.162 19 1 H 0.924 0.076 2.024 2.225 20 1 H 0.923 0.070 2.083 2.257 21 1 H 0.923 0.058 2.219 2.330 22 1 H 0.924 0.088 1.899 2.155 23 1 H 0.924 0.078 1.997 2.210 24 6 C 3.822 0.014 20.321 6.415 25 6 C 2.908 -0.065 29.610 8.923 26 6 C 2.897 -0.069 29.714 8.938 27 6 C 2.903 0.031 27.311 8.569 28 7 N 2.697 -0.110 23.413 7.186 29 6 C 2.831 0.126 25.235 8.232 30 7 N 1.838 -0.270 27.853 7.821 31 6 C 2.974 0.083 26.153 8.389 32 6 C 2.922 -0.045 29.109 8.848 33 6 C 2.917 -0.031 28.762 8.794 34 6 C 2.916 -0.030 28.748 8.792 35 6 C 2.918 -0.050 29.244 8.868 36 6 C 2.974 -0.013 28.324 8.730 37 6 C 3.850 0.009 20.396 6.424 38 6 C 2.892 -0.028 28.691 8.782 39 6 C 2.896 -0.056 29.392 8.889 40 6 C 2.953 0.114 25.492 8.281 41 7 N 1.839 -0.279 28.096 7.855 42 6 C 2.890 0.146 24.834 8.170 43 7 N 1.837 -0.264 27.703 7.800 44 6 C 2.989 0.102 25.725 8.320 45 6 C 2.917 -0.039 28.961 8.825 46 6 C 2.917 -0.016 28.411 8.741 47 6 C 2.916 -0.022 28.548 8.762 48 6 C 2.913 -0.033 28.829 8.804 49 6 C 2.980 -0.018 28.457 8.750 50 6 C 3.808 -0.003 20.619 6.464 51 6 C 2.890 -0.027 28.667 8.778 52 6 C 2.898 -0.067 29.658 8.929 53 6 C 2.955 0.103 25.711 8.317 54 7 N 1.840 -0.281 28.141 7.862 55 6 C 2.894 0.149 24.768 8.160 56 7 N 1.838 -0.272 27.911 7.829 57 6 C 2.991 0.101 25.752 8.324 58 6 C 2.919 -0.039 28.975 8.827 59 6 C 2.916 -0.019 28.471 8.750 60 6 C 2.916 -0.024 28.612 8.772 61 6 C 2.913 -0.038 28.936 8.821 62 6 C 2.976 -0.023 28.575 8.768 63 1 H 0.923 0.055 2.253 2.347 64 1 H 0.923 0.060 2.204 2.322 65 1 H 0.925 0.053 2.285 2.364 66 1 H 0.926 0.060 2.198 2.318 67 1 H 0.925 0.040 2.446 2.446 68 1 H 0.926 0.055 2.260 2.351 69 1 H 0.926 0.049 2.336 2.390 70 1 H 0.926 0.048 2.340 2.392 71 1 H 0.926 0.043 2.415 2.430 72 1 H 0.923 0.066 2.132 2.283 73 1 H 0.924 0.070 2.088 2.260 74 1 H 0.925 0.085 1.932 2.174 75 1 H 0.925 0.075 2.028 2.227 76 1 H 0.925 0.031 2.567 2.505 77 1 H 0.926 0.064 2.150 2.293 78 1 H 0.926 0.062 2.171 2.304 79 1 H 0.926 0.062 2.172 2.305 80 1 H 0.926 0.059 2.208 2.324 81 1 H 0.923 0.079 1.994 2.208 82 1 H 0.924 0.098 1.799 2.098 83 1 H 0.925 0.076 2.020 2.223 84 1 H 0.926 0.061 2.186 2.312 85 1 H 0.925 0.029 2.598 2.521 86 1 H 0.926 0.061 2.191 2.315 87 1 H 0.926 0.058 2.224 2.332 88 1 H 0.926 0.057 2.229 2.335 89 1 H 0.926 0.052 2.290 2.366 90 7 N 1.837 -0.245 27.230 7.733 91 7 N 2.733 -0.146 24.151 7.299 92 1 H 0.860 0.181 1.206 1.720 93 1 H 0.859 0.202 1.097 1.640 94 1 H 0.860 0.167 1.291 1.780 Mol. C6AA /au·bohr⁶ : 115567.395083 Mol. C8AA /au·bohr⁸ : 3140078.963931 Mol. α(0) /au : 543.516486 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 3.382 -- 2 Mo 1.142 8 C 0.999 24 C 0.981 2 42 Mo 7.164 -- 90 N 1.946 1 N 1.142 11 N 1.140 3 N 1.115 6 N 0.408 91 N 0.311 3 7 N 3.372 -- 2 Mo 1.115 50 C 0.998 4 C 0.990 4 6 C 3.984 -- 3 N 0.990 5 C 0.989 20 H 0.955 21 H 0.943 5 6 C 3.966 -- 4 C 0.989 6 N 0.964 23 H 0.963 22 H 0.945 6 7 N 3.457 -- 9 C 0.968 7 C 0.967 5 C 0.964 2 Mo 0.408 7 6 C 3.967 -- 8 C 0.989 6 N 0.967 15 H 0.963 14 H 0.945 8 6 C 3.983 -- 1 N 0.999 7 C 0.989 12 H 0.955 13 H 0.947 9 6 C 3.966 -- 10 C 0.988 6 N 0.968 19 H 0.963 18 H 0.947 10 6 C 3.983 -- 11 N 0.997 9 C 0.988 16 H 0.959 17 H 0.948 11 7 N 3.377 -- 2 Mo 1.140 10 C 0.997 37 C 0.992 12 1 H 0.995 -- 8 C 0.955 13 1 H 0.996 -- 8 C 0.947 14 1 H 0.992 -- 7 C 0.945 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.995 -- 10 C 0.959 17 1 H 0.995 -- 10 C 0.948 18 1 H 0.992 -- 9 C 0.947 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.994 -- 4 C 0.955 21 1 H 0.996 -- 4 C 0.943 22 1 H 0.992 -- 5 C 0.945 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.980 -- 25 C 1.014 1 N 0.981 63 H 0.945 64 H 0.938 25 6 C 3.723 -- 26 C 1.605 24 C 1.014 65 H 0.923 26 6 C 3.974 -- 25 C 1.605 27 C 1.252 66 H 0.950 27 6 C 3.674 -- 26 C 1.252 36 C 1.194 28 N 1.106 28 7 N 3.486 -- 29 C 1.241 27 C 1.106 92 H 0.922 30 N 0.111 29 6 C 3.969 -- 30 N 1.633 28 N 1.241 67 H 0.951 30 7 N 2.979 -- 29 C 1.633 31 C 1.137 28 N 0.111 31 6 C 3.923 -- 32 C 1.382 36 C 1.243 30 N 1.137 32 6 C 3.965 -- 33 C 1.435 31 C 1.382 68 H 0.967 33 6 C 3.921 -- 32 C 1.435 34 C 1.403 69 H 0.970 34 6 C 3.975 -- 35 C 1.466 33 C 1.403 70 H 0.970 35 6 C 3.918 -- 34 C 1.466 36 C 1.332 71 H 0.963 36 6 C 3.982 -- 35 C 1.332 31 C 1.243 27 C 1.194 37 6 C 3.986 -- 38 C 1.003 11 N 0.992 72 H 0.942 73 H 0.930 38 6 C 3.975 -- 39 C 1.869 37 C 1.003 74 H 0.937 39 6 C 3.987 -- 38 C 1.869 40 C 1.055 75 H 0.944 40 6 C 3.957 -- 41 N 1.443 49 C 1.242 39 C 1.055 41 7 N 3.129 -- 40 C 1.443 42 C 1.313 42 6 C 3.970 -- 43 N 1.549 41 N 1.313 76 H 0.956 43 7 N 3.054 -- 42 C 1.549 44 C 1.264 44 6 C 3.976 -- 45 C 1.279 43 N 1.264 49 C 1.235 45 6 C 3.984 -- 46 C 1.549 44 C 1.279 77 H 0.966 48 C 0.115 46 6 C 3.983 -- 45 C 1.549 47 C 1.323 78 H 0.968 47 6 C 3.984 -- 48 C 1.552 46 C 1.323 79 H 0.968 48 6 C 3.985 -- 47 C 1.552 49 C 1.283 80 H 0.964 45 C 0.115 49 6 C 3.988 -- 48 C 1.283 40 C 1.242 44 C 1.235 50 6 C 3.983 -- 51 C 1.021 3 N 0.998 81 H 0.927 82 H 0.905 51 6 C 3.965 -- 52 C 1.801 50 C 1.021 83 H 0.949 52 6 C 3.987 -- 51 C 1.801 53 C 1.110 84 H 0.956 53 6 C 3.967 -- 54 N 1.435 62 C 1.220 52 C 1.110 54 7 N 3.053 -- 53 C 1.435 55 C 1.341 55 6 C 3.971 -- 56 N 1.528 54 N 1.341 85 H 0.956 56 7 N 3.054 -- 55 C 1.528 57 C 1.272 57 6 C 3.977 -- 58 C 1.273 56 N 1.272 62 C 1.238 58 6 C 3.985 -- 59 C 1.554 57 C 1.273 86 H 0.966 61 C 0.116 59 6 C 3.985 -- 58 C 1.554 60 C 1.323 87 H 0.968 60 6 C 3.980 -- 61 C 1.548 59 C 1.323 88 H 0.969 61 6 C 3.988 -- 60 C 1.548 62 C 1.290 89 H 0.961 58 C 0.116 62 6 C 3.988 -- 61 C 1.290 57 C 1.238 53 C 1.220 63 1 H 0.994 -- 24 C 0.945 64 1 H 0.982 -- 24 C 0.938 65 1 H 0.996 -- 25 C 0.923 66 1 H 0.995 -- 26 C 0.950 67 1 H 0.997 -- 29 C 0.951 68 1 H 0.996 -- 32 C 0.967 69 1 H 0.997 -- 33 C 0.970 70 1 H 0.997 -- 34 C 0.970 71 1 H 0.998 -- 35 C 0.963 72 1 H 0.994 -- 37 C 0.942 73 1 H 0.994 -- 37 C 0.930 74 1 H 0.991 -- 38 C 0.937 75 1 H 0.994 -- 39 C 0.944 76 1 H 0.998 -- 42 C 0.956 77 1 H 0.995 -- 45 C 0.966 78 1 H 0.996 -- 46 C 0.968 79 1 H 0.996 -- 47 C 0.968 80 1 H 0.996 -- 48 C 0.964 81 1 H 0.992 -- 50 C 0.927 82 1 H 0.988 -- 50 C 0.905 83 1 H 0.993 -- 51 C 0.949 84 1 H 0.995 -- 52 C 0.956 85 1 H 0.998 -- 55 C 0.956 86 1 H 0.996 -- 58 C 0.966 87 1 H 0.996 -- 59 C 0.968 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.997 -- 61 C 0.961 90 7 N 3.394 -- 2 Mo 1.946 91 N 1.245 91 7 N 3.386 -- 90 N 1.245 94 H 0.902 93 H 0.835 2 Mo 0.311 92 1 H 0.967 -- 28 N 0.922 93 1 H 0.957 -- 91 N 0.835 94 1 H 0.971 -- 91 N 0.902 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.147 4.245 13.565 full: -2.430 4.347 13.982 37.726 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -87.646 -27.353 -86.790 -80.587 107.828 174.436 q+dip: -106.217 -22.424 -85.771 -77.554 112.993 191.988 full: -105.682 -23.705 -84.017 -79.118 111.809 189.699 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 774.7924387 center of mass at/Å : -4.5212640 1.6060560 5.3394338 moments of inertia/u·Å² : 0.9896269E+04 0.1180021E+05 0.1461250E+05 rotational constants/cm⁻¹ : 0.1703433E-02 0.1428588E-02 0.1153644E-02 * 95 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9094174 2 42 Mo 3 7 N 1.9230132 (max) 3 7 N 4 6 C 1.4558013 4 6 C 5 6 C 1.5289173 5 6 C 6 7 N 1.4716994 6 7 N 7 6 C 1.4700777 1 7 N 8 6 C 1.4495978 7 6 C 8 6 C 1.5259162 6 7 N 9 6 C 1.4694372 9 6 C 10 6 C 1.5275575 2 42 Mo 11 7 N 1.9051460 10 6 C 11 7 N 1.4532778 8 6 C 12 1 H 1.1001541 8 6 C 13 1 H 1.1035220 7 6 C 14 1 H 1.0950986 7 6 C 15 1 H 1.0976970 10 6 C 16 1 H 1.0973291 10 6 C 17 1 H 1.1018212 9 6 C 18 1 H 1.0943724 9 6 C 19 1 H 1.0972982 4 6 C 20 1 H 1.0981756 4 6 C 21 1 H 1.1037857 5 6 C 22 1 H 1.0949671 5 6 C 23 1 H 1.0975071 1 7 N 24 6 C 1.4548512 25 6 C 26 6 C 1.3602320 26 6 C 27 6 C 1.4125455 27 6 C 28 7 N 1.3920383 28 7 N 29 6 C 1.3511394 29 6 C 30 7 N 1.2779128 31 6 C 32 6 C 1.3891199 32 6 C 33 6 C 1.3841345 33 6 C 34 6 C 1.3886048 34 6 C 35 6 C 1.3806332 27 6 C 36 6 C 1.4342385 31 6 C 36 6 C 1.4237540 35 6 C 36 6 C 1.4026405 11 7 N 37 6 C 1.4546304 38 6 C 39 6 C 1.3303433 40 6 C 41 7 N 1.3235492 41 7 N 42 6 C 1.3408235 42 6 C 43 7 N 1.2969078 43 7 N 44 6 C 1.3537310 44 6 C 45 6 C 1.4077381 45 6 C 46 6 C 1.3688854 46 6 C 47 6 C 1.4048128 47 6 C 48 6 C 1.3686561 40 6 C 49 6 C 1.4217394 44 6 C 49 6 C 1.4242251 48 6 C 49 6 C 1.4091859 3 7 N 50 6 C 1.4485520 51 6 C 52 6 C 1.3388305 53 6 C 54 7 N 1.3240786 54 7 N 55 6 C 1.3328114 55 6 C 56 7 N 1.3006457 56 7 N 57 6 C 1.3520511 57 6 C 58 6 C 1.4089765 58 6 C 59 6 C 1.3671873 59 6 C 60 6 C 1.4035850 60 6 C 61 6 C 1.3689151 53 6 C 62 6 C 1.4312231 57 6 C 62 6 C 1.4258201 61 6 C 62 6 C 1.4097366 24 6 C 63 1 H 1.1007324 24 6 C 64 1 H 1.1046149 25 6 C 65 1 H 1.0846472 26 6 C 66 1 H 1.0799886 29 6 C 67 1 H 1.0817934 32 6 C 68 1 H 1.0783067 33 6 C 69 1 H 1.0788471 34 6 C 70 1 H 1.0796393 35 6 C 71 1 H 1.0782202 37 6 C 72 1 H 1.1008217 37 6 C 73 1 H 1.0957653 38 6 C 74 1 H 1.0857906 39 6 C 75 1 H 1.0819774 42 6 C 76 1 H 1.0839891 45 6 C 77 1 H 1.0783430 46 6 C 78 1 H 1.0794581 47 6 C 79 1 H 1.0793371 48 6 C 80 1 H 1.0788376 50 6 C 81 1 H 1.1025613 50 6 C 82 1 H 1.0962935 51 6 C 83 1 H 1.0849985 52 6 C 84 1 H 1.0800019 55 6 C 85 1 H 1.0840521 58 6 C 86 1 H 1.0783835 59 6 C 87 1 H 1.0793572 60 6 C 88 1 H 1.0794557 61 6 C 89 1 H 1.0787368 2 42 Mo 90 7 N 1.7325880 90 7 N 91 7 N 1.2970477 28 7 N 92 1 H 1.0113492 (min) 91 7 N 93 1 H 1.0400392 91 7 N 94 1 H 1.0205028 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0891456 1.1046149 1.0782202 6 C 6 C 28 1.4088626 1.5289173 1.3303433 1 H 7 N 3 1.0239637 1.0400392 1.0113492 6 C 7 N 20 1.3886807 1.4716994 1.2779128 7 N 7 N 1 1.2970477 1.2970477 1.2970477 7 N 42 Mo 4 1.8675411 1.9230132 1.7325880 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.52 5.99 8.72 14.69 17.36 18.99 eigval : 23.24 30.44 32.37 47.43 52.99 56.27 eigval : 62.21 66.75 69.54 83.81 88.86 98.61 eigval : 107.77 114.59 125.14 139.97 150.83 155.06 eigval : 157.99 162.66 164.82 169.55 188.66 200.86 eigval : 206.47 210.00 211.91 216.25 234.32 240.73 eigval : 260.14 262.90 273.30 290.21 301.46 310.16 eigval : 319.58 330.45 346.77 357.15 362.53 363.67 eigval : 366.53 378.19 384.37 388.39 396.60 408.66 eigval : 417.10 420.23 423.72 431.19 437.85 439.03 eigval : 451.08 455.67 462.02 478.72 484.08 485.93 eigval : 490.42 499.33 503.42 507.58 516.41 518.98 eigval : 524.22 537.77 543.67 548.56 552.33 570.66 eigval : 572.37 586.28 596.82 602.49 612.62 623.57 eigval : 625.06 667.37 675.77 677.88 679.99 701.87 eigval : 710.73 716.40 723.27 756.77 760.56 762.38 eigval : 766.56 767.91 783.69 785.40 787.36 791.97 eigval : 801.09 804.71 808.62 851.58 864.63 866.83 eigval : 870.13 873.27 876.52 879.88 885.81 887.73 eigval : 894.70 897.68 898.85 902.14 909.81 911.56 eigval : 915.65 917.48 920.32 921.44 932.94 933.84 eigval : 934.08 936.70 966.63 989.68 997.49 1009.81 eigval : 1011.23 1012.38 1036.07 1041.42 1047.15 1053.49 eigval : 1056.85 1066.62 1072.23 1074.49 1080.55 1083.41 eigval : 1085.99 1097.64 1109.91 1117.66 1119.56 1122.94 eigval : 1134.67 1139.26 1141.63 1143.62 1146.52 1152.91 eigval : 1158.32 1173.60 1174.78 1177.71 1182.82 1184.69 eigval : 1187.25 1190.47 1194.25 1197.35 1207.74 1208.56 eigval : 1213.78 1214.82 1218.80 1228.06 1230.07 1232.90 eigval : 1234.55 1236.61 1242.60 1243.82 1244.55 1257.65 eigval : 1268.12 1275.84 1276.39 1282.84 1288.66 1292.99 eigval : 1301.79 1318.75 1320.78 1321.19 1324.60 1328.46 eigval : 1331.58 1332.73 1333.55 1335.67 1338.32 1343.00 eigval : 1348.04 1357.92 1365.25 1379.20 1385.90 1389.76 eigval : 1390.73 1418.40 1423.15 1431.90 1433.32 1439.55 eigval : 1446.09 1447.28 1449.50 1451.20 1457.31 1458.57 eigval : 1460.82 1473.94 1487.84 1491.32 1492.75 1499.23 eigval : 1520.16 1522.72 1525.34 1534.76 1545.53 1548.98 eigval : 1550.27 1596.54 1597.37 1599.92 1638.75 1675.61 eigval : 2808.40 2821.57 2824.33 2837.31 2844.40 2861.68 eigval : 2863.12 2867.01 2882.36 2903.86 2913.31 2914.56 eigval : 2916.26 2918.71 2922.86 2926.18 2948.85 2953.31 eigval : 2958.30 3011.12 3012.91 3025.44 3034.98 3037.80 eigval : 3057.40 3059.14 3084.15 3085.03 3088.70 3089.17 eigval : 3089.57 3093.66 3095.08 3095.24 3101.32 3101.77 eigval : 3103.94 3111.39 3111.88 3112.17 3224.87 3381.66 reduced masses (amu) 1: 21.15 2: 22.60 3: 20.16 4: 15.44 5: 16.59 6: 15.13 7: 11.72 8: 12.70 9: 12.41 10: 12.46 11: 11.37 12: 12.30 13: 14.79 14: 11.46 15: 12.33 16: 14.89 17: 10.95 18: 13.10 19: 17.17 20: 20.73 21: 13.41 22: 15.28 23: 11.13 24: 14.12 25: 14.34 26: 13.72 27: 16.36 28: 11.91 29: 18.49 30: 11.98 31: 15.41 32: 11.89 33: 11.21 34: 13.76 35: 11.14 36: 13.24 37: 12.95 38: 14.07 39: 12.44 40: 15.72 41: 11.18 42: 22.71 43: 16.61 44: 10.82 45: 16.78 46: 13.46 47: 13.87 48: 15.53 49: 11.84 50: 12.93 51: 10.80 52: 11.03 53: 11.00 54: 10.25 55: 10.45 56: 10.37 57: 10.81 58: 14.08 59: 12.57 60: 10.12 61: 9.53 62: 10.07 63: 9.66 64: 9.86 65: 8.61 66: 10.75 67: 10.33 68: 11.12 69: 11.13 70: 12.79 71: 18.74 72: 16.59 73: 13.09 74: 12.54 75: 12.04 76: 10.98 77: 12.09 78: 14.01 79: 10.93 80: 13.36 81: 10.03 82: 7.92 83: 10.00 84: 12.43 85: 9.98 86: 10.93 87: 10.30 88: 10.48 89: 10.15 90: 10.15 91: 9.73 92: 33.68 93: 9.47 94: 10.52 95: 10.34 96: 3.61 97: 11.44 98: 6.85 99: 6.53 100: 9.94 101: 3.93 102: 7.06 103: 10.12 104: 6.85 105: 8.43 106: 10.19 107: 9.04 108: 11.17 109: 6.56 110: 11.44 111: 11.37 112: 3.51 113: 5.59 114: 5.69 115: 3.76 116: 10.32 117: 3.90 118: 3.68 119: 10.19 120: 11.67 121: 3.98 122: 4.36 123: 4.96 124: 3.92 125: 3.62 126: 3.21 127: 3.92 128: 3.33 129: 4.17 130: 6.26 131: 3.63 132: 6.36 133: 3.50 134: 6.99 135: 7.48 136: 8.13 137: 8.27 138: 10.12 139: 9.98 140: 10.25 141: 8.95 142: 9.14 143: 6.85 144: 7.20 145: 6.92 146: 6.36 147: 6.88 148: 9.70 149: 9.38 150: 6.93 151: 8.39 152: 9.68 153: 8.07 154: 7.85 155: 9.12 156: 8.01 157: 9.62 158: 7.61 159: 5.98 160: 5.36 161: 7.98 162: 3.79 163: 4.27 164: 3.05 165: 3.58 166: 3.15 167: 2.84 168: 5.70 169: 5.98 170: 4.47 171: 6.62 172: 6.76 173: 4.38 174: 5.03 175: 5.95 176: 6.36 177: 4.47 178: 5.22 179: 5.19 180: 5.31 181: 5.10 182: 4.76 183: 3.48 184: 3.88 185: 4.19 186: 4.08 187: 6.13 188: 5.40 189: 5.24 190: 5.99 191: 6.95 192: 8.92 193: 4.54 194: 4.26 195: 8.30 196: 6.87 197: 5.75 198: 8.75 199: 5.80 200: 9.35 201: 7.71 202: 5.01 203: 8.85 204: 3.97 205: 5.69 206: 6.57 207: 8.86 208: 8.45 209: 10.58 210: 9.74 211: 9.78 212: 2.83 213: 9.16 214: 9.37 215: 9.27 216: 3.22 217: 1.96 218: 9.36 219: 2.62 220: 3.08 221: 10.72 222: 1.92 223: 1.92 224: 10.94 225: 1.92 226: 1.88 227: 1.97 228: 13.90 229: 11.55 230: 11.52 231: 11.56 232: 11.19 233: 12.05 234: 11.61 235: 12.00 236: 11.69 237: 11.83 238: 11.46 239: 11.68 240: 11.73 241: 1.81 242: 1.80 243: 1.85 244: 1.77 245: 1.81 246: 1.62 247: 1.76 248: 1.77 249: 1.56 250: 1.62 251: 1.77 252: 1.65 253: 1.73 254: 1.75 255: 1.67 256: 1.65 257: 1.70 258: 1.71 259: 1.72 260: 1.81 261: 1.80 262: 1.81 263: 1.77 264: 1.78 265: 1.83 266: 1.79 267: 1.77 268: 1.80 269: 1.80 270: 1.81 271: 1.77 272: 1.81 273: 1.81 274: 1.81 275: 1.88 276: 1.86 277: 1.89 278: 1.87 279: 1.88 280: 1.88 281: 1.80 282: 1.84 IR intensities (km·mol⁻¹) 1: 1.99 2: 1.01 3: 3.79 4: 0.11 5: 0.43 6: 1.01 7: 0.24 8: 3.09 9: 6.79 10: 2.31 11: 1.83 12: 2.71 13: 0.57 14: 1.18 15: 3.81 16: 3.39 17: 2.57 18: 4.12 19: 1.54 20: 3.24 21: 2.85 22: 0.12 23: 0.42 24: 0.38 25: 1.96 26: 1.44 27: 1.70 28: 8.37 29: 0.38 30: 4.05 31: 0.86 32: 5.74 33: 0.63 34: 0.07 35: 3.51 36: 0.25 37: 1.00 38: 5.75 39: 10.34 40: 0.42 41: 0.83 42: 5.91 43: 1.67 44: 1.54 45: 0.11 46: 11.37 47: 1.56 48: 5.57 49: 3.29 50: 7.51 51: 11.95 52: 5.63 53: 3.24 54: 8.29 55: 0.74 56: 7.87 57: 21.79 58: 7.28 59: 8.33 60: 1.77 61: 1.59 62: 12.84 63: 5.61 64: 0.25 65: 58.51 66: 17.83 67: 1.16 68: 1.32 69: 1.93 70: 1.38 71: 12.76 72: 20.38 73: 0.95 74: 2.93 75: 7.56 76: 18.53 77: 0.47 78: 6.74 79: 18.51 80: 11.17 81: 13.22 82: 70.53 83: 11.34 84: 26.13 85: 52.63 86: 12.95 87: 17.61 88: 8.98 89: 10.05 90: 2.85 91: 3.98 92: 84.11 93: 7.07 94: 5.93 95: 10.95 96: 74.98 97: 1.39 98: 14.46 99: 20.88 100: 48.33 101: 46.92 102: 57.38 103: 11.12 104: 39.41 105: 9.61 106: 28.41 107: 3.71 108: 4.65 109: 52.56 110: 7.79 111: 2.16 112: 1.21 113: 1.37 114: 14.62 115: 0.86 116: 41.05 117: 4.04 118: 1.62 119: 93.08 120: 30.65 121: 2.77 122: 4.26 123: 2.48 124: 0.27 125: 11.20 126: 12.68 127: 5.21 128: 5.14 129: 3.02 130: 38.99 131: 2.50 132: 13.40 133: 0.35 134: 23.62 135: 20.41 136: 13.06 137: 15.15 138: 21.92 139: 6.67 140: 3.25 141: 3.17 142: 14.67 143: 5.15 144: 11.30 145: 8.01 146: 3.39 147: 12.90 148: 21.46 149: 12.13 150: 13.97 151: 18.16 152: 15.83 153: 3.79 154: 3.71 155: 62.52 156: 18.61 157: 22.93 158: 28.64 159: 40.45 160: 24.28 161: 14.10 162: 10.44 163: 26.94 164: 13.13 165: 14.74 166: 7.56 167: 16.67 168: 31.76 169: 7.64 170: 5.15 171: 68.35 172: 13.11 173: 13.80 174: 20.62 175: 3.15 176:106.02 177: 10.50 178: 42.13 179: 18.79 180: 9.62 181: 34.74 182: 24.02 183: 50.97 184: 69.12 185: 26.26 186: 5.46 187:188.06 188: 3.09 189: 40.26 190: 49.27 191: 14.13 192: 16.83 193: 38.09 194: 11.58 195: 62.78 196: 20.54 197: 5.69 198: 30.34 199: 18.38 200:****** 201:190.29 202: 53.15 203:223.25 204: 4.06 205: 65.10 206:130.22 207: 48.81 208: 27.67 209: 80.04 210: 34.10 211: 45.33 212: 73.79 213: 2.16 214:439.75 215:251.69 216: 13.30 217: 38.87 218:****** 219: 4.42 220:181.22 221:****** 222: 9.15 223: 12.41 224:305.23 225: 2.13 226: 1.30 227: 7.72 228:580.16 229:486.33 230:136.23 231: 25.76 232: 54.98 233:467.74 234:155.32 235:624.12 236:156.53 237:178.52 238: 1.76 239:228.13 240: 82.40 241: 88.62 242: 36.54 243: 41.61 244: 30.79 245: 57.75 246:179.11 247: 93.48 248:722.31 249: 80.72 250: 29.50 251: 22.18 252: 21.19 253: 35.54 254:110.19 255: 59.67 256: 4.88 257: 8.03 258: 6.47 259: 11.47 260: 13.50 261: 48.70 262: 9.41 263: 32.90 264: 28.92 265: 13.96 266: 30.43 267: 16.65 268: 4.71 269: 1.66 270: 3.39 271: 11.24 272: 22.56 273: 5.51 274: 34.67 275: 72.27 276:138.03 277:254.58 278: 78.70 279: 41.36 280:263.46 281: 31.30 282:156.20 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 7.5185891666554969 ................................................... : SETUP : :.................................................: : # frequencies 276 : : # 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 7.52 -2.55745 ( 0.05%) -1.61777 ( 99.95%) -1.61825 2 5.99 -2.69198 ( 0.02%) -1.68503 ( 99.98%) -1.68524 3 8.72 -2.46971 ( 0.09%) -1.57390 ( 99.91%) -1.57473 4 14.69 -2.16084 ( 0.74%) -1.41945 ( 99.26%) -1.42493 5 17.36 -2.06186 ( 1.43%) -1.36994 ( 98.57%) -1.37985 6 18.99 -2.00858 ( 2.04%) -1.34328 ( 97.96%) -1.35685 7 23.24 -1.88920 ( 4.46%) -1.28354 ( 95.54%) -1.31053 8 30.44 -1.72939 ( 12.08%) -1.20353 ( 87.92%) -1.26706 9 32.37 -1.69313 ( 14.94%) -1.18537 ( 85.06%) -1.26121 10 47.43 -1.46742 ( 44.74%) -1.07217 ( 55.26%) -1.24902 11 52.99 -1.40203 ( 55.79%) -1.03932 ( 44.21%) -1.24167 12 56.27 -1.36664 ( 61.61%) -1.02152 ( 38.39%) -1.23414 13 62.21 -1.30759 ( 70.56%) -0.99179 ( 29.44%) -1.21463 14 66.75 -1.26622 ( 76.06%) -0.97095 ( 23.94%) -1.19553 15 69.54 -1.24217 ( 78.91%) -0.95881 ( 21.09%) -1.18242 16 83.81 -1.13288 ( 88.75%) -0.90354 ( 11.25%) -1.10709 17 88.86 -1.09871 ( 90.89%) -0.88621 ( 9.11%) -1.07935 18 98.61 -1.03806 ( 93.80%) -0.85536 ( 6.20%) -1.02673 19 107.77 -0.98649 ( 95.57%) -0.82904 ( 4.43%) -0.97952 20 114.59 -0.95097 ( 96.50%) -0.81085 ( 3.50%) -0.94607 21 125.14 -0.90023 ( 97.51%) -0.78477 ( 2.49%) -0.89736 22 139.97 -0.83608 ( 98.40%) -0.75159 ( 1.60%) -0.83473 23 150.83 -0.79358 ( 98.81%) -0.72945 ( 1.19%) -0.79281 24 155.06 -0.77793 ( 98.93%) -0.72126 ( 1.07%) -0.77732 25 157.99 -0.76737 ( 99.01%) -0.71573 ( 0.99%) -0.76685 26 162.66 -0.75093 ( 99.12%) -0.70709 ( 0.88%) -0.75054 27 164.82 -0.74349 ( 99.16%) -0.70317 ( 0.84%) -0.74315 28 169.55 -0.72764 ( 99.25%) -0.69481 ( 0.75%) -0.72739 29 188.66 -0.66813 ( 99.51%) -0.66316 ( 0.49%) -0.66811 30 200.86 -0.63362 ( 99.62%) -0.64459 ( 0.38%) -0.63366 31 206.47 -0.61857 ( 99.66%) -0.63644 ( 0.34%) -0.61863 32 210.00 -0.60933 ( 99.68%) -0.63142 ( 0.32%) -0.60940 33 211.91 -0.60439 ( 99.69%) -0.62873 ( 0.31%) -0.60446 34 216.25 -0.59341 ( 99.71%) -0.62273 ( 0.29%) -0.59349 35 234.32 -0.55027 ( 99.79%) -0.59896 ( 0.21%) -0.55037 36 240.73 -0.53593 ( 99.81%) -0.59096 ( 0.19%) -0.53603 37 260.14 -0.49518 ( 99.86%) -0.56799 ( 0.14%) -0.49528 38 262.90 -0.48968 ( 99.87%) -0.56486 ( 0.13%) -0.48978 39 273.30 -0.46967 ( 99.89%) -0.55337 ( 0.11%) -0.46976 40 290.21 -0.43909 ( 99.91%) -0.53558 ( 0.09%) -0.43918 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.288E+24 27892.293 170.013 176.780 ROT 0.998E+08 888.752 2.981 39.583 INT 0.288E+32 28781.045 172.994 216.363 TR 0.209E+29 1481.254 4.968 45.800 TOT 30262.2990 177.9617 262.1631 1096.8904 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.482260E-01 0.785600E+00 0.124562E+00 0.661038E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.210724795882 Eh :: ::.................................................:: :: total energy -141.871762939542 Eh :: :: zero point energy 0.737374242955 Eh :: :: G(RRHO) w/o ZPVE -0.076336099295 Eh :: :: G(RRHO) contrib. 0.661038143660 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.871762939542 Eh | | TOTAL ENTHALPY -141.086162653456 Eh | | TOTAL FREE ENERGY -141.210724795882 Eh | | GRADIENT NORM 0.000464502066 Eh/α | | HOMO-LUMO GAP 0.183051800472 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:04.898 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.659 sec * cpu-time: 0 d, 0 h, 6 min, 24.082 sec * ratio c/w: 11.760 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.261 sec * cpu-time: 0 d, 0 h, 0 min, 3.009 sec * ratio c/w: 11.512 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.409 sec * cpu-time: 0 d, 0 h, 2 min, 16.833 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.711 sec * cpu-time: 0 d, 0 h, 4 min, 1.622 sec * ratio c/w: 11.666 speedup