----------------------------------------------------------- | ===================== | | 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 12:36:04.887 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111112 2 # atoms in fragment 1/2: 71 2 fragment masses (1/2) : 735.90 28.01 CMA distance (Bohr) : 9.816 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 235 : : # atomic orbitals 231 : : # shells 123 : : # electrons 237 : : 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 -132.8313118 -0.132831E+03 0.632E+00 0.74 0.0 T 2 -132.1141313 0.717181E+00 0.652E+00 0.39 1.0 T 3 -133.8093156 -0.169518E+01 0.278E+00 0.38 1.0 T 4 -133.7393156 0.700000E-01 0.228E+00 0.36 1.0 T 5 -133.8194226 -0.801070E-01 0.195E+00 0.39 1.0 T 6 -133.9502981 -0.130876E+00 0.107E+00 0.48 1.0 T 7 -134.0026922 -0.523941E-01 0.419E-01 0.36 1.0 T 8 -134.0071278 -0.443561E-02 0.265E-01 0.44 1.0 T 9 -134.0091184 -0.199064E-02 0.190E-01 0.38 1.0 T 10 -134.0096693 -0.550891E-03 0.940E-02 0.38 1.0 T 11 -134.0095863 0.830501E-04 0.651E-02 0.39 1.0 T 12 -134.0095872 -0.957960E-06 0.689E-02 0.40 1.0 T 13 -134.0098929 -0.305710E-03 0.335E-02 0.39 1.0 T 14 -134.0099116 -0.186993E-04 0.240E-02 0.39 1.0 T 15 -134.0099105 0.118039E-05 0.202E-02 0.39 1.0 T 16 -134.0099222 -0.117657E-04 0.140E-02 0.39 1.0 T 17 -134.0099338 -0.115692E-04 0.970E-03 0.39 1.2 T 18 -134.0099372 -0.339174E-05 0.589E-03 0.39 2.0 T 19 -134.0099387 -0.153810E-05 0.399E-03 0.39 2.9 T 20 -134.0099393 -0.605959E-06 0.210E-03 0.39 5.6 T 21 -134.0099394 -0.224197E-07 0.146E-03 0.39 8.0 T 22 -134.0099392 0.122803E-06 0.182E-03 0.39 6.4 T 23 -134.0099394 -0.187225E-06 0.595E-04 0.39 19.7 T 24 -134.0099394 -0.783857E-08 0.367E-04 0.39 31.9 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0710937 -29.1459 ... ... ... ... 113 2.0000 -0.4140471 -11.2668 114 2.0000 -0.4097719 -11.1505 115 2.0000 -0.3970730 -10.8049 116 2.0000 -0.3922986 -10.6750 117 2.0000 -0.3858883 -10.5006 118 1.9372 -0.3620699 -9.8524 119 1.0623 -0.3569348 -9.7127 (HOMO) 120 0.0005 -0.3425907 -9.3224 (LUMO) 121 -0.3182692 -8.6605 122 -0.3131641 -8.5216 123 -0.3115374 -8.4774 124 -0.3106804 -8.4540 ... ... ... 231 1.7127591 46.6065 ------------------------------------------------------------- HL-Gap 0.0143441 Eh 0.3903 eV Fermi-level -0.3546315 Eh -9.6500 eV SCC (total) 0 d, 0 h, 0 min, 0.269 sec SCC setup ... 0 min, 0.002 sec ( 0.907%) Dispersion ... 0 min, 0.002 sec ( 0.638%) classical contributions ... 0 min, 0.000 sec ( 0.058%) integral evaluation ... 0 min, 0.010 sec ( 3.566%) iterations ... 0 min, 0.226 sec ( 83.984%) molecular gradient ... 0 min, 0.028 sec ( 10.381%) printout ... 0 min, 0.001 sec ( 0.449%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.429006209169 Eh :: :: total w/o Gsasa/hb -132.392299204039 Eh :: :: gradient norm 0.075909371736 Eh/a0 :: :: HOMO-LUMO gap 0.390322571975 eV :: ::.................................................:: :: SCC energy -134.009939433451 Eh :: :: -> isotropic ES 0.202586568605 Eh :: :: -> anisotropic ES -0.014176714607 Eh :: :: -> anisotropic XC 0.080838954442 Eh :: :: -> dispersion -0.137545411188 Eh :: :: -> Gsolv -0.080329698961 Eh :: :: -> Gelec -0.043622693831 Eh :: :: -> Gsasa -0.041230885002 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.573126443570 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 219 : : ANC micro-cycles 20 : : degrees of freedom 213 : :.................................................: : 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 9.9912893456548836E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010135 0.010169 0.010223 0.010487 0.010503 0.010600 0.010670 0.010803 0.011260 0.011534 0.011977 Highest eigenvalues 2.070508 2.074724 2.201734 2.204649 2.227268 2.392813 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.0099394 -0.134010E+03 0.293E-04 0.39 0.0 T 2 -134.0099394 0.648716E-07 0.101E-03 0.39 11.6 T 3 -134.0099394 -0.665914E-07 0.213E-04 0.39 55.0 T 4 -134.0099394 -0.167236E-08 0.132E-04 0.39 88.5 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.028 sec * total energy : -132.4290062 Eh change -0.4360260E-08 Eh gradient norm : 0.0759102 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4257748 α lambda -0.1930343E-01 maximum displ.: 0.1585827 α in ANC's #53, #32, #29, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.0888094 -0.134089E+03 0.303E-01 0.39 0.0 T 2 -134.0697335 0.190759E-01 0.558E-01 0.50 1.0 T 3 -134.0876943 -0.179608E-01 0.312E-01 0.42 1.0 T 4 -134.0902764 -0.258207E-02 0.161E-01 0.41 1.0 T 5 -134.0889159 0.136048E-02 0.218E-01 0.45 1.0 T 6 -134.0912605 -0.234463E-02 0.453E-02 0.42 1.0 T 7 -134.0913210 -0.605156E-04 0.293E-02 0.43 1.0 T 8 -134.0913380 -0.169221E-04 0.157E-02 0.43 1.0 T 9 -134.0913364 0.161407E-05 0.146E-02 0.43 1.0 T 10 -134.0913472 -0.108405E-04 0.101E-02 0.43 1.2 T 11 -134.0913488 -0.157513E-05 0.822E-03 0.43 1.4 T 12 -134.0913509 -0.209243E-05 0.509E-03 0.43 2.3 T 13 -134.0913519 -0.105457E-05 0.241E-03 0.43 4.9 T 14 -134.0913522 -0.326894E-06 0.109E-03 0.43 10.7 T 15 -134.0913523 -0.319797E-07 0.777E-04 0.43 15.1 T 16 -134.0913523 -0.455154E-08 0.596E-04 0.43 19.6 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.028 sec * total energy : -132.4422242 Eh change -0.1321803E-01 Eh gradient norm : 0.0355211 Eh/α predicted -0.1140306E-01 ( -13.73%) displ. norm : 0.5076082 α lambda -0.8809829E-02 maximum displ.: 0.1801275 α in ANC's #26, #24, #53, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.1367727 -0.134137E+03 0.289E-01 0.43 0.0 T 2 -134.1277523 0.902043E-02 0.423E-01 0.50 1.0 T 3 -134.1359749 -0.822261E-02 0.279E-01 0.43 1.0 T 4 -134.1375894 -0.161445E-02 0.188E-01 0.43 1.0 T 5 -134.1368155 0.773898E-03 0.157E-01 0.45 1.0 T 6 -134.1390104 -0.219487E-02 0.515E-02 0.44 1.0 T 7 -134.1390449 -0.345498E-04 0.308E-02 0.45 1.0 T 8 -134.1391070 -0.621397E-04 0.187E-02 0.44 1.0 T 9 -134.1391114 -0.438355E-05 0.135E-02 0.44 1.0 T 10 -134.1391109 0.534563E-06 0.118E-02 0.44 1.0 T 11 -134.1391179 -0.701735E-05 0.689E-03 0.44 1.7 T 12 -134.1391185 -0.582181E-06 0.392E-03 0.44 3.0 T 13 -134.1391190 -0.468612E-06 0.315E-03 0.44 3.7 T 14 -134.1391192 -0.261038E-06 0.138E-03 0.44 8.5 T 15 -134.1391194 -0.143329E-06 0.688E-04 0.44 17.0 T 16 -134.1391194 -0.101708E-07 0.498E-04 0.44 23.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.028 sec * total energy : -132.4476256 Eh change -0.5401335E-02 Eh gradient norm : 0.0236243 Eh/α predicted -0.5539916E-02 ( 2.57%) displ. norm : 0.4021864 α lambda -0.2776656E-02 maximum displ.: 0.1409037 α in ANC's #12, #24, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.1493835 -0.134149E+03 0.201E-01 0.44 0.0 T 2 -134.1397427 0.964079E-02 0.410E-01 0.49 1.0 T 3 -134.1493698 -0.962715E-02 0.199E-01 0.45 1.0 T 4 -134.1506059 -0.123606E-02 0.726E-02 0.45 1.0 T 5 -134.1500688 0.537143E-03 0.981E-02 0.47 1.0 T 6 -134.1507505 -0.681725E-03 0.196E-02 0.46 1.0 T 7 -134.1507442 0.633798E-05 0.161E-02 0.46 1.0 T 8 -134.1507588 -0.146548E-04 0.631E-03 0.46 1.9 T 9 -134.1507589 -0.654154E-07 0.523E-03 0.46 2.2 T 10 -134.1507593 -0.379984E-06 0.419E-03 0.46 2.8 T 11 -134.1507600 -0.699742E-06 0.290E-03 0.46 4.0 T 12 -134.1507601 -0.181454E-06 0.218E-03 0.46 5.4 T 13 -134.1507602 -0.438816E-07 0.170E-03 0.46 6.9 T 14 -134.1507604 -0.195487E-06 0.567E-04 0.46 20.7 T 15 -134.1507604 -0.990639E-08 0.292E-04 0.46 40.1 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.028 sec * total energy : -132.4492914 Eh change -0.1665781E-02 Eh gradient norm : 0.0247646 Eh/α predicted -0.1612895E-02 ( -3.17%) displ. norm : 0.4684062 α lambda -0.2132249E-02 maximum displ.: 0.1954739 α in ANC's #12, #13, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.1265591 -0.134127E+03 0.402E-01 0.45 0.0 T 2 -134.1231617 0.339741E-02 0.301E-01 0.49 1.0 T 3 -134.1068417 0.163200E-01 0.532E-01 0.41 1.0 T 4 -134.1250183 -0.181766E-01 0.287E-01 0.43 1.0 T 5 -134.1273481 -0.232983E-02 0.789E-02 0.47 1.0 T 6 -134.1277752 -0.427097E-03 0.212E-02 0.46 1.0 T 7 -134.1277797 -0.448663E-05 0.130E-02 0.46 1.0 T 8 -134.1277887 -0.901982E-05 0.779E-03 0.46 1.5 T 9 -134.1277900 -0.125965E-05 0.513E-03 0.46 2.3 T 10 -134.1277905 -0.560914E-06 0.268E-03 0.46 4.4 T 11 -134.1277907 -0.165481E-06 0.203E-03 0.46 5.8 T 12 -134.1277907 -0.312642E-07 0.190E-03 0.46 6.2 T 13 -134.1277908 -0.785827E-07 0.129E-03 0.46 9.1 T 14 -134.1277909 -0.362050E-07 0.102E-03 0.46 11.4 T 15 -134.1277909 -0.337320E-07 0.375E-04 0.46 31.2 T 16 -134.1277909 -0.576324E-08 0.210E-04 0.46 55.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.028 sec * total energy : -132.4491612 Eh change 0.1301665E-03 Eh gradient norm : 0.0857580 Eh/α predicted -0.1300055E-02 (*******%) displ. norm : 0.2746802 α lambda -0.4310310E-02 maximum displ.: 0.1766097 α in ANC's #10, #12, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.1403286 -0.134140E+03 0.326E-01 0.46 0.0 T 2 -134.1398555 0.473108E-03 0.197E-01 0.45 1.0 T 3 -134.1273254 0.125302E-01 0.465E-01 0.45 1.0 T 4 -134.1405298 -0.132044E-01 0.113E-01 0.45 1.0 T 5 -134.1407823 -0.252500E-03 0.121E-02 0.46 1.0 T 6 -134.1407794 0.284510E-05 0.134E-02 0.45 1.0 T 7 -134.1407922 -0.127874E-04 0.688E-03 0.46 1.7 T 8 -134.1407924 -0.231524E-06 0.484E-03 0.46 2.4 T 9 -134.1407927 -0.260092E-06 0.370E-03 0.46 3.2 T 10 -134.1407929 -0.149531E-06 0.192E-03 0.46 6.1 T 11 -134.1407929 -0.689245E-07 0.106E-03 0.46 11.1 T 12 -134.1407929 -0.484442E-08 0.863E-04 0.46 13.6 T 13 -134.1407929 -0.140240E-07 0.668E-04 0.46 17.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.028 sec * total energy : -132.4507339 Eh change -0.1572708E-02 Eh gradient norm : 0.0133769 Eh/α predicted -0.2317765E-02 ( 47.37%) displ. norm : 0.2102128 α lambda -0.6118647E-03 maximum displ.: 0.1040385 α in ANC's #12, #11, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.1422344 -0.134142E+03 0.513E-02 0.45 0.0 T 2 -134.1421833 0.511207E-04 0.576E-02 0.45 1.0 T 3 -134.1421590 0.242398E-04 0.420E-02 0.45 1.0 T 4 -134.1420551 0.103952E-03 0.600E-02 0.45 1.0 T 5 -134.1422454 -0.190310E-03 0.677E-03 0.45 1.7 T 6 -134.1422462 -0.850316E-06 0.456E-03 0.45 2.6 T 7 -134.1422468 -0.557686E-06 0.221E-03 0.45 5.3 T 8 -134.1422468 -0.134384E-08 0.208E-03 0.45 5.6 T 9 -134.1422469 -0.124318E-06 0.110E-03 0.45 10.6 T 10 -134.1422469 -0.107832E-07 0.793E-04 0.45 14.8 T 11 -134.1422469 -0.707573E-08 0.698E-04 0.45 16.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -132.4512287 Eh change -0.4948264E-03 Eh gradient norm : 0.0092382 Eh/α predicted -0.3194542E-03 ( -35.44%) displ. norm : 0.5442904 α lambda -0.1129337E-02 maximum displ.: 0.2751433 α in ANC's #12, #11, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.1417594 -0.134142E+03 0.156E-01 0.45 0.0 T 2 -134.1404900 0.126938E-02 0.237E-01 0.46 1.0 T 3 -134.1410238 -0.533826E-03 0.123E-01 0.45 1.0 T 4 -134.1405676 0.456228E-03 0.154E-01 0.45 1.0 T 5 -134.1419183 -0.135073E-02 0.245E-02 0.45 1.0 T 6 -134.1419282 -0.981835E-05 0.131E-02 0.45 1.0 T 7 -134.1419321 -0.389255E-05 0.644E-03 0.45 1.8 T 8 -134.1419315 0.529320E-06 0.632E-03 0.45 1.9 T 9 -134.1419324 -0.913449E-06 0.306E-03 0.45 3.8 T 10 -134.1419325 -0.800150E-07 0.251E-03 0.45 4.7 T 11 -134.1419327 -0.161092E-06 0.202E-03 0.45 5.8 T 12 -134.1419328 -0.101740E-06 0.139E-03 0.45 8.4 T 13 -134.1419328 -0.535577E-07 0.638E-04 0.45 18.4 T 14 -134.1419328 -0.606485E-08 0.386E-04 0.45 30.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -132.4519980 Eh change -0.7692397E-03 Eh gradient norm : 0.0102943 Eh/α predicted -0.7319582E-03 ( -4.85%) displ. norm : 0.3849364 α lambda -0.4667517E-03 maximum displ.: 0.2307564 α in ANC's #11, #12, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.1407061 -0.134141E+03 0.115E-01 0.44 0.0 T 2 -134.1402024 0.503756E-03 0.154E-01 0.47 1.0 T 3 -134.1405018 -0.299427E-03 0.818E-02 0.44 1.0 T 4 -134.1402726 0.229163E-03 0.104E-01 0.45 1.0 T 5 -134.1407146 -0.442004E-03 0.418E-02 0.46 1.0 T 6 -134.1408240 -0.109411E-03 0.649E-03 0.45 1.8 T 7 -134.1408245 -0.459295E-06 0.472E-03 0.45 2.5 T 8 -134.1408249 -0.413948E-06 0.384E-03 0.45 3.1 T 9 -134.1408251 -0.186358E-06 0.200E-03 0.45 5.8 T 10 -134.1408251 -0.581936E-07 0.158E-03 0.45 7.4 T 11 -134.1408251 0.215535E-07 0.151E-03 0.45 7.8 T 12 -134.1408252 -0.101113E-06 0.920E-04 0.45 12.7 T 13 -134.1408253 -0.470908E-07 0.419E-04 0.45 27.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.4523095 Eh change -0.3115223E-03 Eh gradient norm : 0.0152171 Eh/α predicted -0.2679606E-03 ( -13.98%) displ. norm : 0.3166215 α lambda -0.3895595E-03 maximum displ.: 0.2207349 α in ANC's #11, #12, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.1431276 -0.134143E+03 0.103E-01 0.45 0.0 T 2 -134.1423495 0.778054E-03 0.174E-01 0.47 1.0 T 3 -134.1428350 -0.485494E-03 0.827E-02 0.45 1.0 T 4 -134.1430186 -0.183566E-03 0.700E-02 0.45 1.0 T 5 -134.1432043 -0.185741E-03 0.327E-02 0.46 1.0 T 6 -134.1432343 -0.299054E-04 0.815E-03 0.46 1.4 T 7 -134.1432368 -0.258561E-05 0.400E-03 0.46 2.9 T 8 -134.1432370 -0.170067E-06 0.324E-03 0.46 3.6 T 9 -134.1432371 -0.736976E-07 0.186E-03 0.46 6.3 T 10 -134.1432371 -0.519109E-07 0.163E-03 0.46 7.2 T 11 -134.1432372 -0.562864E-07 0.118E-03 0.46 9.9 T 12 -134.1432372 -0.748065E-08 0.810E-04 0.46 14.5 T 13 -134.1432372 -0.153289E-07 0.480E-04 0.46 24.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.028 sec * total energy : -132.4525732 Eh change -0.2637323E-03 Eh gradient norm : 0.0119346 Eh/α predicted -0.2143083E-03 ( -18.74%) displ. norm : 0.2822426 α lambda -0.3582774E-03 maximum displ.: 0.1956124 α in ANC's #11, #3, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.1441827 -0.134144E+03 0.102E-01 0.45 0.0 T 2 -134.1421486 0.203411E-02 0.196E-01 0.47 1.0 T 3 -134.1438525 -0.170390E-02 0.100E-01 0.46 1.0 T 4 -134.1442734 -0.420900E-03 0.632E-02 0.46 1.0 T 5 -134.1443177 -0.442501E-04 0.407E-02 0.46 1.0 T 6 -134.1443772 -0.595633E-04 0.857E-03 0.46 1.4 T 7 -134.1443817 -0.451079E-05 0.340E-03 0.46 3.4 T 8 -134.1443818 -0.302756E-07 0.258E-03 0.46 4.5 T 9 -134.1443819 -0.106729E-06 0.127E-03 0.46 9.2 T 10 -134.1443819 -0.633094E-07 0.949E-04 0.46 12.3 T 11 -134.1443820 -0.190657E-07 0.742E-04 0.46 15.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -132.4528044 Eh change -0.2311786E-03 Eh gradient norm : 0.0082953 Eh/α predicted -0.1934133E-03 ( -16.34%) displ. norm : 0.2165584 α lambda -0.2442956E-03 maximum displ.: 0.1176707 α in ANC's #11, #9, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.1425849 -0.134143E+03 0.107E-01 0.46 0.0 T 2 -134.1412585 0.132644E-02 0.148E-01 0.47 1.0 T 3 -134.1418061 -0.547590E-03 0.121E-01 0.46 1.0 T 4 -134.1426691 -0.863042E-03 0.901E-02 0.46 1.0 T 5 -134.1427244 -0.552792E-04 0.170E-02 0.47 1.0 T 6 -134.1427278 -0.345828E-05 0.968E-03 0.46 1.2 T 7 -134.1427334 -0.556572E-05 0.308E-03 0.46 3.8 T 8 -134.1427334 0.988641E-08 0.244E-03 0.46 4.8 T 9 -134.1427333 0.982331E-07 0.231E-03 0.46 5.1 T 10 -134.1427337 -0.372120E-06 0.137E-03 0.46 8.5 T 11 -134.1427337 -0.332727E-07 0.118E-03 0.46 9.9 T 12 -134.1427337 -0.230445E-07 0.777E-04 0.46 15.1 T 13 -134.1427337 -0.210199E-07 0.464E-04 0.46 25.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.4529724 Eh change -0.1679947E-03 Eh gradient norm : 0.0141625 Eh/α predicted -0.1278811E-03 ( -23.88%) displ. norm : 0.2818629 α lambda -0.3027232E-03 maximum displ.: 0.1430318 α in ANC's #9, #11, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.1448274 -0.134145E+03 0.662E-02 0.47 0.0 T 2 -134.1431772 0.165023E-02 0.151E-01 0.46 1.0 T 3 -134.1448400 -0.166276E-02 0.571E-02 0.46 1.0 T 4 -134.1449441 -0.104135E-03 0.343E-02 0.47 1.0 T 5 -134.1449469 -0.275376E-05 0.101E-02 0.46 1.2 T 6 -134.1449505 -0.364326E-05 0.646E-03 0.47 1.8 T 7 -134.1449524 -0.187943E-05 0.398E-03 0.46 2.9 T 8 -134.1449527 -0.286886E-06 0.348E-03 0.47 3.4 T 9 -134.1449528 -0.169540E-06 0.260E-03 0.47 4.5 T 10 -134.1449530 -0.203969E-06 0.189E-03 0.47 6.2 T 11 -134.1449532 -0.149547E-06 0.141E-03 0.47 8.3 T 12 -134.1449532 -0.306425E-07 0.115E-03 0.47 10.2 T 13 -134.1449533 -0.356053E-07 0.347E-04 0.47 33.7 T 14 -134.1449533 -0.642495E-08 0.175E-04 0.47 66.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -132.4530621 Eh change -0.8966821E-04 Eh gradient norm : 0.0138120 Eh/α predicted -0.1633938E-03 ( 82.22%) displ. norm : 0.2514951 α lambda -0.3216809E-03 maximum displ.: 0.1551964 α in ANC's #11, #3, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.1386044 -0.134139E+03 0.150E-01 0.47 0.0 T 2 -134.1384353 0.169054E-03 0.105E-01 0.46 1.0 T 3 -134.1357587 0.267665E-02 0.197E-01 0.48 1.0 T 4 -134.1377925 -0.203384E-02 0.155E-01 0.47 1.0 T 5 -134.1387211 -0.928624E-03 0.230E-02 0.46 1.0 T 6 -134.1387473 -0.261460E-04 0.740E-03 0.47 1.6 T 7 -134.1387502 -0.288547E-05 0.345E-03 0.46 3.4 T 8 -134.1387502 -0.231670E-07 0.278E-03 0.46 4.2 T 9 -134.1387505 -0.252932E-06 0.148E-03 0.46 7.9 T 10 -134.1387505 -0.458215E-07 0.984E-04 0.46 11.9 T 11 -134.1387505 -0.286191E-07 0.576E-04 0.46 20.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -132.4531740 Eh change -0.1118915E-03 Eh gradient norm : 0.0216812 Eh/α predicted -0.1710188E-03 ( 52.84%) displ. norm : 0.1294470 α lambda -0.2026498E-03 maximum displ.: 0.0719461 α in ANC's #11, #4, #25, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.1429152 -0.134143E+03 0.745E-02 0.47 0.0 T 2 -134.1424399 0.475291E-03 0.904E-02 0.46 1.0 T 3 -134.1423835 0.564082E-04 0.930E-02 0.46 1.0 T 4 -134.1429221 -0.538631E-03 0.627E-02 0.47 1.0 T 5 -134.1429686 -0.464135E-04 0.118E-02 0.46 1.0 T 6 -134.1429707 -0.216652E-05 0.499E-03 0.46 2.3 T 7 -134.1429720 -0.130413E-05 0.252E-03 0.46 4.6 T 8 -134.1429720 -0.172798E-07 0.248E-03 0.46 4.7 T 9 -134.1429722 -0.116574E-06 0.130E-03 0.46 9.0 T 10 -134.1429722 -0.237632E-07 0.107E-03 0.46 11.0 T 11 -134.1429722 -0.184804E-07 0.102E-03 0.46 11.4 T 12 -134.1429722 -0.235834E-07 0.485E-04 0.46 24.1 T 13 -134.1429722 -0.118862E-08 0.271E-04 0.46 43.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.4532803 Eh change -0.1063439E-03 Eh gradient norm : 0.0059891 Eh/α predicted -0.1030193E-03 ( -3.13%) displ. norm : 0.1229144 α lambda -0.9129768E-04 maximum displ.: 0.0486866 α in ANC's #1, #7, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.1432112 -0.134143E+03 0.392E-02 0.46 0.0 T 2 -134.1431102 0.100911E-03 0.443E-02 0.46 1.0 T 3 -134.1431122 -0.200243E-05 0.448E-02 0.47 1.0 T 4 -134.1431836 -0.713686E-04 0.332E-02 0.47 1.0 T 5 -134.1432118 -0.282209E-04 0.184E-02 0.46 1.0 T 6 -134.1432317 -0.198990E-04 0.280E-03 0.46 4.2 T 7 -134.1432318 -0.515144E-07 0.210E-03 0.46 5.6 T 8 -134.1432318 0.266100E-07 0.160E-03 0.46 7.3 T 9 -134.1432319 -0.105250E-06 0.874E-04 0.46 13.4 T 10 -134.1432319 -0.280588E-08 0.792E-04 0.46 14.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -132.4533550 Eh change -0.7468265E-04 Eh gradient norm : 0.0039531 Eh/α predicted -0.4634550E-04 ( -37.94%) displ. norm : 0.2721624 α lambda -0.1521420E-03 maximum displ.: 0.1060822 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.1422091 -0.134142E+03 0.100E-01 0.47 0.0 T 2 -134.1414247 0.784432E-03 0.110E-01 0.45 1.0 T 3 -134.1408726 0.552065E-03 0.144E-01 0.47 1.0 T 4 -134.1420174 -0.114480E-02 0.817E-02 0.48 1.0 T 5 -134.1422972 -0.279778E-03 0.305E-02 0.46 1.0 T 6 -134.1423291 -0.319206E-04 0.607E-03 0.46 1.9 T 7 -134.1423308 -0.173668E-05 0.368E-03 0.46 3.2 T 8 -134.1423305 0.348574E-06 0.346E-03 0.46 3.4 T 9 -134.1423310 -0.508313E-06 0.165E-03 0.46 7.1 T 10 -134.1423309 0.446942E-07 0.148E-03 0.46 7.9 T 11 -134.1423310 -0.741820E-07 0.110E-03 0.46 10.6 T 12 -134.1423311 -0.439166E-07 0.859E-04 0.46 13.6 T 13 -134.1423311 -0.225087E-07 0.561E-04 0.46 20.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.4534438 Eh change -0.8883319E-04 Eh gradient norm : 0.0073631 Eh/α predicted -0.8172653E-04 ( -8.00%) displ. norm : 0.1018438 α lambda -0.3822567E-04 maximum displ.: 0.0427809 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.1423784 -0.134142E+03 0.307E-02 0.46 0.0 T 2 -134.1420356 0.342812E-03 0.641E-02 0.46 1.0 T 3 -134.1423732 -0.337562E-03 0.271E-02 0.46 1.0 T 4 -134.1423714 0.181655E-05 0.214E-02 0.46 1.0 T 5 -134.1424010 -0.296308E-04 0.286E-03 0.46 4.1 T 6 -134.1424013 -0.291405E-06 0.230E-03 0.46 5.1 T 7 -134.1424016 -0.314321E-06 0.121E-03 0.46 9.7 T 8 -134.1424016 -0.178389E-07 0.835E-04 0.46 14.0 T 9 -134.1424016 -0.452582E-08 0.506E-04 0.46 23.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.4534698 Eh change -0.2598408E-04 Eh gradient norm : 0.0039311 Eh/α predicted -0.1931317E-04 ( -25.67%) displ. norm : 0.1138929 α lambda -0.4267335E-04 maximum displ.: 0.0584063 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.1429849 -0.134143E+03 0.478E-02 0.46 0.0 T 2 -134.1425663 0.418615E-03 0.765E-02 0.46 1.0 T 3 -134.1428637 -0.297413E-03 0.506E-02 0.46 1.0 T 4 -134.1429756 -0.111824E-03 0.300E-02 0.47 1.0 T 5 -134.1430168 -0.412011E-04 0.496E-03 0.46 2.4 T 6 -134.1430176 -0.804451E-06 0.176E-03 0.46 6.6 T 7 -134.1430175 0.475572E-07 0.179E-03 0.46 6.5 T 8 -134.1430176 -0.928784E-07 0.119E-03 0.46 9.8 T 9 -134.1430176 0.987504E-08 0.723E-04 0.46 16.2 T 10 -134.1430176 -0.464975E-07 0.248E-04 0.46 47.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -132.4534984 Eh change -0.2861518E-04 Eh gradient norm : 0.0019882 Eh/α predicted -0.2161529E-04 ( -24.46%) displ. norm : 0.1424230 α lambda -0.3093709E-04 maximum displ.: 0.0966218 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.1429372 -0.134143E+03 0.648E-02 0.46 0.0 T 2 -134.1420285 0.908650E-03 0.114E-01 0.47 1.0 T 3 -134.1427713 -0.742804E-03 0.637E-02 0.46 1.0 T 4 -134.1429557 -0.184372E-03 0.490E-02 0.46 1.0 T 5 -134.1430031 -0.473438E-04 0.104E-02 0.47 1.1 T 6 -134.1430050 -0.197876E-05 0.378E-03 0.46 3.1 T 7 -134.1430052 -0.174893E-06 0.164E-03 0.46 7.2 T 8 -134.1430052 -0.382510E-07 0.976E-04 0.46 12.0 T 9 -134.1430052 0.777994E-07 0.106E-03 0.46 11.0 T 10 -134.1430053 -0.966555E-07 0.399E-04 0.46 29.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.4535265 Eh change -0.2805350E-04 Eh gradient norm : 0.0039505 Eh/α predicted -0.1561116E-04 ( -44.35%) displ. norm : 0.0800203 α lambda -0.2763607E-04 maximum displ.: 0.0401896 α in ANC's #3, #11, #6, ... * RMSD in coord.: 0.3766327 α energy gain -0.2452026E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8855757173662850E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010184 0.010270 0.010437 0.010643 0.010719 0.010750 0.011025 0.012174 0.012273 0.012373 0.012505 Highest eigenvalues 2.150944 2.152816 2.280503 2.282916 2.301034 2.405350 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.1439482 -0.134144E+03 0.159E-02 0.47 0.0 T 2 -134.1439444 0.375811E-05 0.153E-02 0.47 1.0 T 3 -134.1439409 0.354383E-05 0.145E-02 0.46 1.0 T 4 -134.1439206 0.202543E-04 0.184E-02 0.47 1.0 T 5 -134.1439484 -0.278071E-04 0.494E-03 0.47 2.4 T 6 -134.1439494 -0.973382E-06 0.184E-03 0.47 6.4 T 7 -134.1439494 -0.619243E-07 0.906E-04 0.47 12.9 T 8 -134.1439495 -0.109581E-07 0.725E-04 0.47 16.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.4535441 Eh change -0.1760771E-04 Eh gradient norm : 0.0027844 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0400506 α lambda -0.1327611E-04 maximum displ.: 0.0243353 α in ANC's #22, #23, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.1432135 -0.134143E+03 0.493E-02 0.47 0.0 T 2 -134.1432072 0.631515E-05 0.279E-02 0.46 1.0 T 3 -134.1425702 0.637045E-03 0.882E-02 0.47 1.0 T 4 -134.1432116 -0.641398E-03 0.161E-02 0.47 1.0 T 5 -134.1432258 -0.142694E-04 0.508E-03 0.46 2.3 T 6 -134.1432268 -0.100032E-05 0.166E-03 0.47 7.1 T 7 -134.1432268 -0.774770E-08 0.696E-04 0.47 16.8 T 8 -134.1432269 -0.503317E-08 0.487E-04 0.47 24.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.4535652 Eh change -0.2109452E-04 Eh gradient norm : 0.0017048 Eh/α predicted -0.1483096E-04 ( -29.69%) displ. norm : 0.0846452 α lambda -0.2144780E-04 maximum displ.: 0.0433948 α in ANC's #4, #5, #22, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.1423945 -0.134142E+03 0.696E-02 0.47 0.0 T 2 -134.1421377 0.256857E-03 0.668E-02 0.46 1.0 T 3 -134.1414869 0.650787E-03 0.113E-01 0.47 1.0 T 4 -134.1423188 -0.831876E-03 0.426E-02 0.47 1.0 T 5 -134.1424327 -0.113910E-03 0.120E-02 0.46 1.0 T 6 -134.1424363 -0.358534E-05 0.217E-03 0.47 5.4 T 7 -134.1424363 -0.590283E-07 0.114E-03 0.47 10.3 T 8 -134.1424363 -0.813912E-09 0.855E-04 0.47 13.7 T 9 -134.1424364 -0.210568E-07 0.469E-04 0.47 25.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -132.4535800 Eh change -0.1482565E-04 Eh gradient norm : 0.0037937 Eh/α predicted -0.1076412E-04 ( -27.40%) displ. norm : 0.0323447 α lambda -0.1372828E-04 maximum displ.: 0.0192015 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.1431729 -0.134143E+03 0.113E-02 0.47 0.0 T 2 -134.1431587 0.141748E-04 0.157E-02 0.46 1.0 T 3 -134.1431631 -0.440720E-05 0.134E-02 0.47 1.0 T 4 -134.1431709 -0.779481E-05 0.881E-03 0.47 1.3 T 5 -134.1431740 -0.307903E-05 0.407E-03 0.47 2.9 T 6 -134.1431745 -0.559927E-06 0.914E-04 0.47 12.8 T 7 -134.1431746 -0.110529E-07 0.420E-04 0.47 27.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -132.4535892 Eh change -0.9168828E-05 Eh gradient norm : 0.0012784 Eh/α predicted -0.6877625E-05 ( -24.99%) displ. norm : 0.0701954 α lambda -0.1010703E-04 maximum displ.: 0.0396942 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.1437970 -0.134144E+03 0.124E-02 0.47 0.0 T 2 -134.1437506 0.463884E-04 0.255E-02 0.46 1.0 T 3 -134.1437910 -0.404420E-04 0.131E-02 0.47 1.0 T 4 -134.1437984 -0.740919E-05 0.755E-03 0.47 1.6 T 5 -134.1437996 -0.120519E-05 0.554E-03 0.47 2.1 T 6 -134.1438003 -0.673649E-06 0.131E-03 0.47 9.0 T 7 -134.1438003 -0.559664E-07 0.597E-04 0.47 19.6 T 8 -134.1438003 0.171013E-09 0.477E-04 0.47 24.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -132.4536002 Eh change -0.1108350E-04 Eh gradient norm : 0.0022280 Eh/α predicted -0.5067438E-05 ( -54.28%) displ. norm : 0.0653962 α lambda -0.1088933E-04 maximum displ.: 0.0348689 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.1437408 -0.134144E+03 0.152E-02 0.47 0.0 T 2 -134.1437229 0.178898E-04 0.174E-02 0.47 1.0 T 3 -134.1437099 0.130447E-04 0.219E-02 0.47 1.0 T 4 -134.1437410 -0.311581E-04 0.104E-02 0.47 1.1 T 5 -134.1437423 -0.130740E-05 0.292E-03 0.47 4.0 T 6 -134.1437425 -0.199854E-06 0.978E-04 0.47 12.0 T 7 -134.1437426 -0.109829E-07 0.738E-04 0.47 15.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -132.4536095 Eh change -0.9272647E-05 Eh gradient norm : 0.0015105 Eh/α predicted -0.5471468E-05 ( -40.99%) displ. norm : 0.1854202 α lambda -0.1672368E-04 maximum displ.: 0.0968283 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.1431419 -0.134143E+03 0.519E-02 0.47 0.0 T 2 -134.1430330 0.108859E-03 0.451E-02 0.47 1.0 T 3 -134.1424963 0.536729E-03 0.925E-02 0.47 1.0 T 4 -134.1431376 -0.641334E-03 0.317E-02 0.47 1.0 T 5 -134.1431560 -0.184260E-04 0.548E-03 0.47 2.1 T 6 -134.1431566 -0.566804E-06 0.268E-03 0.47 4.4 T 7 -134.1431566 0.359242E-07 0.214E-03 0.47 5.5 T 8 -134.1431567 -0.129444E-06 0.120E-03 0.47 9.8 T 9 -134.1431567 -0.371153E-08 0.778E-04 0.47 15.0 T 10 -134.1431567 -0.257644E-07 0.471E-04 0.47 24.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.4536242 Eh change -0.1470860E-04 Eh gradient norm : 0.0014062 Eh/α predicted -0.8491079E-05 ( -42.27%) displ. norm : 0.0888690 α lambda -0.6145126E-05 maximum displ.: 0.0473638 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.1430471 -0.134143E+03 0.215E-02 0.47 0.0 T 2 -134.1430276 0.195560E-04 0.179E-02 0.47 1.0 T 3 -134.1429294 0.981706E-04 0.369E-02 0.47 1.0 T 4 -134.1430427 -0.113281E-03 0.149E-02 0.47 1.0 T 5 -134.1430486 -0.590794E-05 0.696E-03 0.47 1.7 T 6 -134.1430504 -0.176551E-05 0.124E-03 0.47 9.4 T 7 -134.1430503 0.324823E-08 0.860E-04 0.47 13.6 T 8 -134.1430503 -0.579746E-09 0.685E-04 0.47 17.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.4536300 Eh change -0.5787285E-05 Eh gradient norm : 0.0009753 Eh/α predicted -0.3083695E-05 ( -46.72%) displ. norm : 0.0860149 α lambda -0.6432844E-05 maximum displ.: 0.0467557 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.1431539 -0.134143E+03 0.187E-02 0.47 0.0 T 2 -134.1431521 0.176186E-05 0.172E-02 0.47 1.0 T 3 -134.1431524 -0.274205E-06 0.134E-02 0.47 1.0 T 4 -134.1431453 0.712811E-05 0.125E-02 0.47 1.0 T 5 -134.1431531 -0.786206E-05 0.526E-03 0.47 2.2 T 6 -134.1431553 -0.211137E-05 0.167E-03 0.47 7.0 T 7 -134.1431554 -0.142259E-06 0.685E-04 0.47 17.1 T 8 -134.1431554 0.962672E-09 0.541E-04 0.47 21.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -132.4536361 Eh change -0.6044145E-05 Eh gradient norm : 0.0006749 Eh/α predicted -0.3228953E-05 ( -46.58%) displ. norm : 0.0527614 α lambda -0.3925694E-05 maximum displ.: 0.0244159 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.1432288 -0.134143E+03 0.126E-02 0.47 0.0 T 2 -134.1432211 0.770364E-05 0.209E-02 0.47 1.0 T 3 -134.1432279 -0.680816E-05 0.755E-03 0.47 1.5 T 4 -134.1432001 0.278009E-04 0.168E-02 0.47 1.0 T 5 -134.1432299 -0.297461E-04 0.416E-03 0.47 2.8 T 6 -134.1432301 -0.247063E-06 0.540E-04 0.47 21.7 T 7 -134.1432301 -0.172022E-08 0.494E-04 0.47 23.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -132.4536400 Eh change -0.3975449E-05 Eh gradient norm : 0.0006880 Eh/α predicted -0.1968760E-05 ( -50.48%) displ. norm : 0.0566393 α lambda -0.3872419E-05 maximum displ.: 0.0285706 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 30 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0246338 Eh -15.4580 kcal/mol total RMSD : 0.3889033 a0 0.2058 Å total power (kW/mol): -2.1558703 (step) -14.4020 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.491 sec optimizer setup ... 0 min, 0.001 sec ( 0.028%) model hessian ... 0 min, 0.237 sec ( 5.280%) ANC generation ... 0 min, 0.010 sec ( 0.222%) coordinate transformation ... 0 min, 0.002 sec ( 0.034%) single point calculation ... 0 min, 4.207 sec ( 93.674%) optimization log ... 0 min, 0.013 sec ( 0.279%) hessian update ... 0 min, 0.001 sec ( 0.032%) rational function ... 0 min, 0.012 sec ( 0.258%) ================ final structure: ================ 73 xtb: 6.5.1 (b24c23e) N -3.29626717945702 -4.28170260093393 1.78911331807085 C -3.70061455404967 -5.20597430280094 0.74809218644265 C -3.80286811559707 -6.60054505734553 1.38047046455962 N -2.97897415381119 -6.56571612690259 2.59201673084268 C -3.19675410145578 -7.73790092064490 3.44581848036087 C -4.54413569897780 -7.56820615454743 4.14425507865310 N -4.86312759777273 -6.15364787807467 4.14174584646812 Mo -3.60146673244617 -4.68730241186822 3.72921618209839 N -1.75464830040921 -5.22066809710146 4.26580043811233 C -0.79028071675981 -5.84695362116396 3.38629002818034 C -1.55566238091962 -6.48421076636358 2.22248647039330 H -0.22726696443559 -6.60615970791976 3.94263264472408 H -0.07937773733570 -5.09602124206665 3.01847977900822 H -1.17119535548182 -7.48636182263820 2.00368628352261 H -1.43633586870446 -5.87296793348455 1.32826690959997 H -5.33370101476457 -8.12177793486032 3.62005570400545 H -4.48927229542225 -7.94640016977314 5.17358319985393 H -3.17208910426645 -8.65828977256594 2.85114337246610 H -2.39727951631337 -7.77732561673191 4.19025255196281 H -2.97315133546562 -5.21118350370251 -0.07057049384353 H -4.66369596183392 -4.88691731668995 0.33226142776127 H -3.44148863748164 -7.37119607975355 0.68950593329161 H -4.83598828645943 -6.82874861924774 1.65160768700779 C -2.73094289716038 -3.12669318176985 1.41174109989318 C -2.44980235582363 -2.69166980463288 0.09379406081386 C -1.86113340561393 -1.47619997257727 -0.11617256640872 C -1.56318226745694 -0.61794004993773 0.95652569663561 C -1.81168033997055 -1.00770479897973 2.24105769454065 C -2.35143804163063 -2.28728191860997 2.50315036701289 N -2.69381686105727 -2.75798655810094 3.71496165179623 C -2.19933817641051 -2.15379201965416 4.82051856525845 C -0.90076610989435 -1.72006823639642 5.06155505140678 O -0.44281618645349 -1.11575058582240 6.00954083761777 Cl 0.32470611099914 -2.34891570792311 3.86347415112348 C -6.11075187262951 -5.83492553860602 4.58056385711540 C -7.07546277103521 -6.69178461756585 5.12887580097598 C -8.30656776361955 -6.18956581058545 5.49260529822264 C -8.61361642526067 -4.84309415919443 5.30924819750154 C -7.68032235462201 -3.97896723215472 4.77812513180992 C -6.41567380447716 -4.46148452479236 4.42186754618686 N -5.39909611083886 -3.75115317242699 3.83832141387382 C -5.50853249128153 -2.39237762896719 3.82317839869380 C -5.18313014753939 -1.66291782765189 2.69215166102826 O -4.94501790972166 -1.99437673623178 1.55197612198615 Cl -5.22862793073664 0.14241053697279 3.04364195519720 C -1.31416538381437 -4.88877671478546 5.49406291395535 C 0.01513823398129 -4.94171209120060 5.96126704299300 C 0.30831840298003 -4.54911347380254 7.24165239389908 C -0.69504146541154 -4.07387695970507 8.09581538913229 C -1.99729362442007 -4.02842995490809 7.67648751331358 C -2.33924994908070 -4.46346913317779 6.38132141656098 N -3.58432811797585 -4.44040917931600 5.84802175855978 C -4.64675972544717 -4.38479574314689 6.69116852300094 C -4.73235135560657 -5.13465106729643 7.86666190140621 O -4.04183034008541 -6.00285680501883 8.34705081914327 Cl -6.29487921499539 -4.73323631563057 8.73998965563664 H -2.73629796836806 -3.28850455890541 -0.75604441922519 H -1.65782111533368 -1.14475096427385 -1.12298849688075 H -1.16668584414841 0.36632495420877 0.75894460691105 H -1.63978642731179 -0.33056720361090 3.06663933801915 H -2.86520609555649 -2.04556696513993 5.67066251657873 H -6.86625702484280 -7.73796853159738 5.28083722778117 H -9.04645750232787 -6.84939143726694 5.91841583907855 H -9.59012168269580 -4.47309126437017 5.58042892917103 H -7.93161805399145 -2.94289704122013 4.60699604293532 H -5.95999177661077 -1.87730236499152 4.66588852269345 H 0.81478458559339 -5.24488950338963 5.30578531265311 H 1.32983931403339 -4.57353696236171 7.58892838043237 H -0.43477306077858 -3.71947877505985 9.08113384717274 H -2.76494656670142 -3.61968698287888 8.31721869176614 H -5.51003702467912 -3.80592286194876 6.40369316488003 N -6.53811985158359 -4.91379647158725 1.78165213148283 N -7.43698964294491 -4.38162842486472 1.43504882117172 Bond Distances (Angstroems) --------------------------- N1-C2=1.4497 N1-Mo8=2.0054 N1-C24=1.3402 C2-N1=1.4497 C2-C3=1.5347 C2-H20=1.0952 C2-H21=1.0965 C3-C2=1.5347 C3-N4=1.4656 C3-H22=1.0963 C3-H23=1.0922 N4-C3=1.4656 N4-C5=1.4664 N4-Mo8=2.2824 N4-C11=1.4728 C5-N4=1.4664 C5-C6=1.5271 C5-H18=1.0961 C5-H19=1.0931 C6-C5=1.5271 C6-N7=1.4501 C6-H16=1.0976 C6-H17=1.0980 N7-C6=1.4501 N7-Mo8=1.9779 N7-C35=1.3604 Mo8-N1=2.0054 Mo8-N4=2.2824 Mo8-N7=1.9779 Mo8-N9=1.9958 Mo8-N30=2.1322 Mo8-N41=2.0297 Mo8-N52=2.1332 N9-Mo8=1.9958 N9-C10=1.4477 N9-C46=1.3464 C10-N9=1.4477 C10-C11=1.5318 C10-H12=1.0968 C10-H13=1.0975 C11-N4=1.4728 C11-C10=1.5318 C11-H14=1.0954 C11-H15=1.0897 H12-C10=1.0968 H13-C10=1.0975 H14-C11=1.0954 H15-C11=1.0897 H16-C6=1.0976 H17-C6=1.0980 H18-C5=1.0961 H19-C5=1.0931 H20-C2=1.0952 H21-C2=1.0965 H22-C3=1.0963 H23-C3=1.0922 C24-N1=1.3402 C24-C25=1.4161 C24-C29=1.4282 C25-C24=1.4161 C25-C26=1.3667 C25-H57=1.0773 C26-C25=1.3667 C26-C27=1.4057 C26-H58=1.0793 C27-C26=1.4057 C27-C28=1.3652 C27-H59=1.0794 C28-C27=1.3652 C28-C29=1.4133 C28-H60=1.0815 C29-C24=1.4282 C29-C28=1.4133 C29-N30=1.3443 N30-Mo8=2.1322 N30-C29=1.3443 N30-C31=1.3534 C31-N30=1.3534 C31-C32=1.3901 C31-H61=1.0853 C32-C31=1.3901 C32-O33=1.2139 C32-Cl34=1.8255 O33-C32=1.2139 Cl34-C32=1.8255 C35-N7=1.3604 C35-C36=1.4020 C35-C40=1.4158 C36-C35=1.4020 C36-C37=1.3785 C36-H62=1.0777 C37-C36=1.3785 C37-C38=1.3932 C37-H63=1.0789 C38-C37=1.3932 C38-C39=1.3783 C38-H64=1.0789 C39-C38=1.3783 C39-C40=1.3997 C39-H65=1.0798 C40-C35=1.4158 C40-C39=1.3997 C40-N41=1.3706 N41-Mo8=2.0297 N41-C40=1.3706 N41-C42=1.3633 C42-N41=1.3633 C42-C43=1.3846 C42-H66=1.0859 C43-C42=1.3846 C43-O44=1.2110 C43-Cl45=1.8398 O44-C43=1.2110 Cl45-C43=1.8398 C46-N9=1.3464 C46-C47=1.4100 C46-C51=1.4209 C47-C46=1.4100 C47-C48=1.3709 C47-H67=1.0775 C48-C47=1.3709 C48-C49=1.4008 C48-H68=1.0792 C49-C48=1.4008 C49-C50=1.3689 C49-H69=1.0790 C50-C49=1.3689 C50-C51=1.4084 C50-H70=1.0802 C51-C46=1.4209 C51-C50=1.4084 C51-N52=1.3547 N52-Mo8=2.1332 N52-C51=1.3547 N52-C53=1.3575 C53-N52=1.3575 C53-C54=1.3969 C53-H71=1.0784 C54-C53=1.3969 C54-O55=1.2089 C54-Cl56=1.8345 O55-C54=1.2089 Cl56-C54=1.8345 H57-C25=1.0773 H58-C26=1.0793 H59-C27=1.0794 H60-C28=1.0815 H61-C31=1.0853 H62-C36=1.0777 H63-C37=1.0789 H64-C38=1.0789 H65-C39=1.0798 H66-C42=1.0859 H67-C47=1.0775 H68-C48=1.0792 H69-C49=1.0790 H70-C50=1.0802 H71-C53=1.0784 N72-N73=1.1006 N73-N72=1.1006 C H Rav=1.0868 sigma=0.0081 Rmin=1.0773 Rmax=1.0980 27 C C Rav=1.4128 sigma=0.0480 Rmin=1.3652 Rmax=1.5347 24 N C Rav=1.3962 sigma=0.0519 Rmin=1.3402 Rmax=1.4728 15 N N Rav=1.1006 sigma=0.0000 Rmin=1.1006 Rmax=1.1006 1 O C Rav=1.2113 sigma=0.0021 Rmin=1.2089 Rmax=1.2139 3 Cl C Rav=1.8333 sigma=0.0059 Rmin=1.8255 Rmax=1.8398 3 Mo N Rav=2.0795 sigma=0.1015 Rmin=1.9779 Rmax=2.2824 7 selected bond angles (degree) -------------------- Mo8-N1-C2=121.56 C24-N1-C2=117.71 C24-N1-Mo8=120.73 C3-C2-N1=107.58 H20-C2-N1=110.77 H20-C2-C3=110.36 H21-C2-N1=109.38 H21-C2-C3=111.23 H21-C2-H20=107.54 N4-C3-C2=106.36 H22-C3-C2=110.92 H22-C3-N4=110.64 H23-C3-C2=110.80 H23-C3-N4=109.36 H23-C3-H22=108.75 C5-N4-C3=112.26 Mo8-N4-C3=106.15 Mo8-N4-C5=109.10 C11-N4-C3=109.71 C11-N4-C5=109.50 C11-N4-Mo8=110.06 C6-C5-N4=107.97 H18-C5-N4=110.61 H18-C5-C6=111.18 H19-C5-N4=108.46 H19-C5-C6=109.75 H19-C5-H18=108.83 N7-C6-C5=107.56 H16-C6-C5=111.11 H16-C6-N7=109.45 H17-C6-C5=110.27 H17-C6-N7=110.40 H17-C6-H16=108.06 Mo8-N7-C6=125.68 C35-N7-C6=115.45 C35-N7-Mo8=118.59 N4-Mo8-N1= 69.08 N7-Mo8-N1=116.67 N7-Mo8-N4= 70.59 N9-Mo8-N1= 99.98 N9-Mo8-N4= 70.22 N9-Mo8-N7=109.64 N30-Mo8-N1= 75.27 N30-Mo8-N4=128.70 N30-Mo8-N7=160.69 N30-Mo8-N9= 81.36 N41-Mo8-N1= 95.37 N41-Mo8-N4=130.39 N41-Mo8-N7= 76.45 N41-Mo8-N9=158.18 N41-Mo8-N30= 87.71 N52-Mo8-N1=159.43 N52-Mo8-N4=126.01 N52-Mo8-N7= 83.33 N52-Mo8-N9= 75.90 N52-Mo8-N30= 84.17 N52-Mo8-N41= 84.28 C10-N9-Mo8=124.66 C46-N9-Mo8=118.82 C46-N9-C10=116.29 C11-C10-N9=107.98 H12-C10-N9=109.47 H12-C10-C11=110.73 H13-C10-N9=109.82 H13-C10-C11=110.71 H13-C10-H12=108.13 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=337.53 C3-C2-N1-C24=158.80 H20-C2-N1-Mo8=216.83 H20-C2-N1-C24= 38.10 H21-C2-N1-Mo8= 98.47 H21-C2-N1-C24=279.74 N4-C3-C2-N1=338.43 N4-C3-C2-H20= 99.38 N4-C3-C2-H21=218.66 H22-C3-C2-N1=218.07 H22-C3-C2-H20=339.03 H22-C3-C2-H21= 98.30 H23-C3-C2-N1= 97.19 H23-C3-C2-H20=218.14 H23-C3-C2-H21=337.42 C5-N4-C3-C2=168.28 C5-N4-C3-H22=288.83 C5-N4-C3-H23= 48.58 Mo8-N4-C3-C2= 49.16 Mo8-N4-C3-H22=169.70 Mo8-N4-C3-H23=289.46 C11-N4-C3-C2=290.27 C11-N4-C3-H22= 50.82 C11-N4-C3-H23=170.57 C6-C5-N4-C3=285.29 C6-C5-N4-Mo8= 42.67 C6-C5-N4-C11=163.18 H18-C5-N4-C3= 47.14 H18-C5-N4-Mo8=164.52 H18-C5-N4-C11=285.04 H19-C5-N4-C3=166.43 H19-C5-N4-Mo8=283.80 H19-C5-N4-C11= 44.32 N7-C6-C5-N4=338.05 N7-C6-C5-H18=216.55 N7-C6-C5-H19= 96.10 H16-C6-C5-N4= 97.82 H16-C6-C5-H18=336.32 H16-C6-C5-H19=215.87 H17-C6-C5-N4=217.61 H17-C6-C5-H18= 96.11 H17-C6-C5-H19=335.66 Mo8-N7-C6-C5=346.10 Mo8-N7-C6-H16=225.28 Mo8-N7-C6-H17=106.46 C35-N7-C6-C5=172.28 C35-N7-C6-H16= 51.45 C35-N7-C6-H17=292.63 N4-Mo8-N1-C2= 38.88 N4-Mo8-N1-C24=217.57 N7-Mo8-N1-C2=345.04 N7-Mo8-N1-C24=163.73 N9-Mo8-N1-C2=103.09 N9-Mo8-N1-C24=281.78 N30-Mo8-N1-C2=181.32 N30-Mo8-N1-C24= 0.00 N41-Mo8-N1-C2=267.52 N41-Mo8-N1-C24= 86.21 N52-Mo8-N1-C2=179.50 N52-Mo8-N1-C24=358.20 N1-Mo8-N4-C3=312.84 N1-Mo8-N4-C5=191.67 N1-Mo8-N4-C11= 71.49 N7-Mo8-N4-C3= 82.94 N7-Mo8-N4-C5=321.76 N7-Mo8-N4-C11=201.59 N9-Mo8-N4-C3=203.29 N9-Mo8-N4-C5= 82.11 N9-Mo8-N4-C11=321.94 N30-Mo8-N4-C3=263.77 N30-Mo8-N4-C5=142.59 N30-Mo8-N4-C11= 22.42 N41-Mo8-N4-C3= 31.67 N41-Mo8-N4-C5=270.49 N41-Mo8-N4-C11=150.32 N52-Mo8-N4-C3=148.83 N52-Mo8-N4-C5= 27.66 N52-Mo8-N4-C11=267.48 N1-Mo8-N7-C6= 82.38 N1-Mo8-N7-C35=256.03 N4-Mo8-N7-C6= 29.29 N4-Mo8-N7-C35=202.94 N9-Mo8-N7-C6=329.73 N9-Mo8-N7-C35=143.38 N30-Mo8-N7-C6=207.33 N30-Mo8-N7-C35= 20.98 N41-Mo8-N7-C6=171.61 N41-Mo8-N7-C35=345.26 N52-Mo8-N7-C6=257.31 N52-Mo8-N7-C35= 70.96 C10-N9-Mo8-N1=329.81 C10-N9-Mo8-N4= 33.16 C10-N9-Mo8-N7= 92.94 C10-N9-Mo8-N30=256.54 C10-N9-Mo8-N41=195.78 C10-N9-Mo8-N52=170.42 C46-N9-Mo8-N1=144.15 C46-N9-Mo8-N4=207.49 C46-N9-Mo8-N7=267.28 C46-N9-Mo8-N30= 70.88 C46-N9-Mo8-N41= 10.12 C46-N9-Mo8-N52=344.76 C11-C10-N9-Mo8=339.13 C11-C10-N9-C46=164.66 H12-C10-N9-Mo8=218.51 H12-C10-N9-C46= 44.04 H13-C10-N9-Mo8= 99.94 H13-C10-N9-C46=285.47 CMA Distance (Angstroems) --------------------------- R(CMA): 4.4151 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 235 : : # atomic orbitals 231 : : # shells 123 : : # electrons 237 : : 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 -134.1432301 -0.134143E+03 0.353E-04 0.47 0.0 T 2 -134.1432301 0.106946E-07 0.710E-04 0.47 16.5 T 3 -134.1432301 -0.801663E-08 0.301E-04 0.47 38.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0690876 -29.0914 ... ... ... ... 113 2.0000 -0.4138433 -11.2612 114 2.0000 -0.4115054 -11.1976 115 2.0000 -0.3999018 -10.8819 116 2.0000 -0.3943203 -10.7300 117 2.0000 -0.3893145 -10.5938 118 1.9525 -0.3643261 -9.9138 119 1.0474 -0.3586294 -9.7588 (HOMO) 120 0.0001 -0.3413120 -9.2876 (LUMO) 121 -0.3126632 -8.5080 122 -0.3092428 -8.4149 123 -0.3062440 -8.3333 124 -0.3041011 -8.2750 ... ... ... 231 1.8367601 49.9808 ------------------------------------------------------------- HL-Gap 0.0173174 Eh 0.4712 eV Fermi-level -0.3557236 Eh -9.6797 eV SCC (total) 0 d, 0 h, 0 min, 0.070 sec SCC setup ... 0 min, 0.002 sec ( 2.449%) Dispersion ... 0 min, 0.001 sec ( 1.508%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.008 sec ( 11.908%) iterations ... 0 min, 0.029 sec ( 41.844%) molecular gradient ... 0 min, 0.028 sec ( 40.438%) printout ... 0 min, 0.001 sec ( 1.595%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.453640037650 Eh :: :: total w/o Gsasa/hb -132.419567864495 Eh :: :: gradient norm 0.000689799663 Eh/a0 :: :: HOMO-LUMO gap 0.471230399174 eV :: ::.................................................:: :: SCC energy -134.143230132932 Eh :: :: -> isotropic ES 0.213643843925 Eh :: :: -> anisotropic ES -0.019277337020 Eh :: :: -> anisotropic XC 0.072957758552 Eh :: :: -> dispersion -0.145834925255 Eh :: :: -> Gsolv -0.080316597253 Eh :: :: -> Gelec -0.046244424098 Eh :: :: -> Gsasa -0.038596053027 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.681179727287 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000605 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00069 estimated CPU time 32.58 min estimated wall time 2.72 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 15.86 20.92 24.20 32.63 34.54 42.39 eigval : 48.34 50.35 57.80 60.07 68.25 74.17 eigval : 78.01 79.93 87.05 92.48 106.83 115.92 eigval : 122.11 134.13 140.49 146.60 152.34 155.49 eigval : 161.98 165.11 170.54 172.83 180.38 193.87 eigval : 209.28 212.52 222.49 229.89 241.91 246.31 eigval : 256.53 264.54 284.20 295.40 300.29 305.36 eigval : 309.90 326.76 336.18 347.88 362.03 367.14 eigval : 377.55 386.88 390.85 392.97 402.31 404.06 eigval : 407.66 429.78 452.58 454.90 477.85 482.81 eigval : 492.10 495.81 501.05 502.15 508.57 516.20 eigval : 519.74 526.36 533.82 541.15 545.22 549.87 eigval : 560.44 576.52 581.00 588.20 595.72 612.92 eigval : 636.85 643.88 680.86 683.88 689.30 695.40 eigval : 697.70 715.03 720.10 745.37 758.25 764.64 eigval : 765.63 774.46 814.58 837.02 842.75 850.24 eigval : 852.39 855.87 857.47 864.08 868.75 877.15 eigval : 884.84 895.93 898.16 906.43 907.77 915.05 eigval : 917.05 924.79 952.40 990.94 1004.32 1035.70 eigval : 1050.70 1055.35 1073.58 1075.73 1080.22 1083.97 eigval : 1084.77 1085.90 1094.92 1100.45 1107.18 1116.23 eigval : 1127.17 1136.87 1148.62 1153.29 1158.57 1173.35 eigval : 1180.07 1180.56 1182.51 1187.76 1191.28 1194.14 eigval : 1203.40 1214.62 1215.58 1228.98 1233.61 1237.65 eigval : 1242.23 1250.47 1278.20 1303.53 1304.87 1307.64 eigval : 1311.19 1315.10 1315.49 1321.32 1322.78 1325.54 eigval : 1334.01 1337.09 1341.63 1342.45 1356.45 1371.91 eigval : 1382.76 1390.35 1417.37 1422.59 1427.24 1440.90 eigval : 1443.94 1446.70 1452.17 1456.41 1461.18 1471.92 eigval : 1475.05 1478.31 1525.36 1533.00 1550.83 1563.79 eigval : 1578.01 1584.42 1664.27 1675.53 1710.62 2379.95 eigval : 2895.57 2904.19 2913.21 2914.53 2920.66 2928.78 eigval : 2933.65 2938.03 2942.49 2974.59 2979.90 2998.00 eigval : 3013.11 3013.99 3063.31 3078.54 3085.36 3088.95 eigval : 3089.81 3091.51 3093.20 3097.82 3102.15 3102.31 eigval : 3112.90 3113.44 3116.00 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0690878 -29.0914 ... ... ... ... 107 2.0000 -0.4355892 -11.8530 108 2.0000 -0.4341052 -11.8126 109 2.0000 -0.4334613 -11.7951 110 2.0000 -0.4303092 -11.7093 111 2.0000 -0.4288028 -11.6683 112 2.0000 -0.4181906 -11.3795 113 2.0000 -0.4138435 -11.2613 114 2.0000 -0.4115050 -11.1976 115 2.0000 -0.3999014 -10.8819 116 2.0000 -0.3943197 -10.7300 117 2.0000 -0.3893145 -10.5938 118 1.9525 -0.3643256 -9.9138 119 1.0474 -0.3586297 -9.7588 (HOMO) 120 0.0001 -0.3413121 -9.2876 (LUMO) 121 -0.3126630 -8.5080 122 -0.3092418 -8.4149 123 -0.3062429 -8.3333 124 -0.3040999 -8.2750 125 -0.2737569 -7.4493 126 -0.2419324 -6.5833 127 -0.2395594 -6.5187 128 -0.2370215 -6.4497 129 -0.2311352 -6.2895 130 -0.2297713 -6.2524 ... ... ... 231 1.8367608 49.9808 ------------------------------------------------------------- HL-Gap 0.0173176 Eh 0.4712 eV Fermi-level -0.3557237 Eh -9.6797 eV # Z covCN q C6AA α(0) 1 7 N 2.696 -0.180 24.900 7.411 2 6 C 3.817 -0.012 20.771 6.486 3 6 C 3.819 -0.037 21.211 6.554 4 7 N 3.508 -0.084 22.864 7.102 5 6 C 3.799 -0.030 21.105 6.541 6 6 C 3.804 -0.002 20.607 6.463 7 7 N 2.699 -0.210 25.560 7.509 8 42 Mo 7.060 0.573 359.451 38.994 9 7 N 2.695 -0.208 25.516 7.502 10 6 C 3.804 -0.005 20.659 6.471 11 6 C 3.798 -0.035 21.209 6.557 12 1 H 0.924 0.086 1.922 2.168 13 1 H 0.924 0.092 1.857 2.131 14 1 H 0.924 0.110 1.695 2.036 15 1 H 0.925 0.099 1.793 2.094 16 1 H 0.924 0.089 1.887 2.148 17 1 H 0.923 0.085 1.930 2.173 18 1 H 0.924 0.109 1.704 2.041 19 1 H 0.924 0.099 1.794 2.095 20 1 H 0.924 0.093 1.854 2.129 21 1 H 0.924 0.094 1.844 2.124 22 1 H 0.924 0.114 1.664 2.018 23 1 H 0.924 0.100 1.785 2.089 24 6 C 3.054 0.093 25.889 8.344 25 6 C 2.911 -0.045 29.112 8.847 26 6 C 2.916 -0.021 28.527 8.758 27 6 C 2.915 -0.027 28.675 8.781 28 6 C 2.913 -0.029 28.719 8.788 29 6 C 3.049 0.087 26.021 8.366 30 7 N 2.674 -0.129 23.802 7.246 31 6 C 2.928 -0.012 28.310 8.726 32 6 C 2.721 0.271 22.418 7.751 33 8 O 0.873 -0.454 22.786 6.400 34 17 Cl 0.936 -0.270 107.734 15.879 35 6 C 3.097 0.057 26.609 8.454 36 6 C 2.913 -0.048 29.196 8.860 37 6 C 2.917 -0.030 28.746 8.792 38 6 C 2.917 -0.030 28.756 8.794 39 6 C 2.913 -0.047 29.170 8.856 40 6 C 3.098 0.062 26.487 8.434 41 7 N 2.695 -0.153 24.316 7.324 42 6 C 2.988 -0.011 28.279 8.723 43 6 C 2.724 0.279 22.269 7.725 44 8 O 0.868 -0.395 21.582 6.229 45 17 Cl 0.943 -0.316 109.287 15.993 46 6 C 3.085 0.074 26.245 8.398 47 6 C 2.913 -0.049 29.216 8.863 48 6 C 2.917 -0.023 28.588 8.768 49 6 C 2.916 -0.027 28.676 8.781 50 6 C 2.914 -0.034 28.857 8.809 51 6 C 3.065 0.078 26.192 8.392 52 7 N 2.674 -0.140 24.025 7.280 53 6 C 2.934 -0.015 28.378 8.737 54 6 C 2.722 0.278 22.286 7.728 55 8 O 0.868 -0.411 21.897 6.274 56 17 Cl 0.951 -0.294 108.543 15.939 57 1 H 0.926 0.069 2.097 2.264 58 1 H 0.926 0.065 2.144 2.290 59 1 H 0.926 0.051 2.313 2.378 60 1 H 0.925 0.024 2.677 2.559 61 1 H 0.925 0.054 2.273 2.358 62 1 H 0.926 0.060 2.199 2.319 63 1 H 0.926 0.056 2.245 2.343 64 1 H 0.926 0.052 2.297 2.370 65 1 H 0.926 0.039 2.457 2.451 66 1 H 0.925 0.042 2.417 2.431 67 1 H 0.926 0.067 2.119 2.277 68 1 H 0.926 0.060 2.203 2.321 69 1 H 0.926 0.052 2.296 2.370 70 1 H 0.926 0.032 2.561 2.502 71 1 H 0.926 0.068 2.113 2.273 72 7 N 0.981 0.003 20.884 6.574 73 7 N 0.981 -0.006 21.051 6.601 Mol. C6AA /au·bohr⁶ : 89339.783682 Mol. C8AA /au·bohr⁸ : 2641794.900998 Mol. α(0) /au : 475.559208 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 3.470 -- 24 C 1.297 2 C 0.997 8 Mo 0.878 2 6 C 3.969 -- 1 N 0.997 3 C 0.985 20 H 0.948 21 H 0.934 3 6 C 3.952 -- 2 C 0.985 4 N 0.966 22 H 0.955 23 H 0.945 4 7 N 3.553 -- 3 C 0.966 5 C 0.964 11 C 0.961 8 Mo 0.528 5 6 C 3.953 -- 6 C 0.989 4 N 0.964 18 H 0.956 19 H 0.951 6 6 C 3.971 -- 7 N 0.993 5 C 0.989 16 H 0.951 17 H 0.945 7 7 N 3.445 -- 35 C 1.207 6 C 0.993 8 Mo 0.975 8 42 Mo 6.952 -- 7 N 0.975 1 N 0.878 9 N 0.873 41 N 0.776 52 N 0.653 30 N 0.608 4 N 0.528 9 7 N 3.458 -- 46 C 1.270 10 C 0.996 8 Mo 0.873 10 6 C 3.969 -- 9 N 0.996 11 C 0.986 12 H 0.953 13 H 0.941 11 6 C 3.951 -- 10 C 0.986 4 N 0.961 14 H 0.957 15 H 0.952 12 1 H 0.990 -- 10 C 0.953 13 1 H 0.988 -- 10 C 0.941 14 1 H 0.986 -- 11 C 0.957 15 1 H 0.989 -- 11 C 0.952 16 1 H 0.989 -- 6 C 0.951 17 1 H 0.989 -- 6 C 0.945 18 1 H 0.987 -- 5 C 0.956 19 1 H 0.989 -- 5 C 0.951 20 1 H 0.988 -- 2 C 0.948 21 1 H 0.986 -- 2 C 0.934 22 1 H 0.985 -- 3 C 0.955 23 1 H 0.989 -- 3 C 0.945 24 6 C 3.955 -- 1 N 1.297 25 C 1.240 29 C 1.145 25 6 C 3.974 -- 26 C 1.562 24 C 1.240 57 H 0.959 28 C 0.110 26 6 C 3.941 -- 25 C 1.562 27 C 1.297 58 H 0.968 27 6 C 3.965 -- 28 C 1.561 26 C 1.297 59 H 0.969 28 6 C 3.979 -- 27 C 1.561 29 C 1.251 60 H 0.962 25 C 0.110 29 6 C 3.965 -- 30 N 1.279 28 C 1.251 24 C 1.145 30 7 N 3.498 -- 29 C 1.279 31 C 1.258 8 Mo 0.608 31 6 C 3.925 -- 32 C 1.307 30 N 1.258 61 H 0.920 32 6 C 3.898 -- 33 O 1.661 31 C 1.307 34 Cl 0.798 33 8 O 1.992 -- 32 C 1.661 34 Cl 0.134 34 17 Cl 1.027 -- 32 C 0.798 33 O 0.134 35 6 C 3.959 -- 36 C 1.310 7 N 1.207 40 C 1.194 36 6 C 3.967 -- 37 C 1.483 35 C 1.310 62 H 0.962 37 6 C 3.972 -- 36 C 1.483 38 C 1.376 63 H 0.969 38 6 C 3.969 -- 39 C 1.479 37 C 1.376 64 H 0.969 39 6 C 3.969 -- 38 C 1.479 40 C 1.322 65 H 0.963 40 6 C 3.957 -- 39 C 1.322 35 C 1.194 41 N 1.160 41 7 N 3.439 -- 42 C 1.209 40 C 1.160 8 Mo 0.776 42 6 C 3.810 -- 43 C 1.315 41 N 1.209 66 H 0.942 43 6 C 3.885 -- 44 O 1.664 42 C 1.315 45 Cl 0.783 44 8 O 2.039 -- 43 C 1.664 45 Cl 0.135 45 17 Cl 0.977 -- 43 C 0.783 44 O 0.135 46 6 C 3.954 -- 47 C 1.271 9 N 1.270 51 C 1.171 47 6 C 3.975 -- 48 C 1.529 46 C 1.271 67 H 0.961 50 C 0.106 48 6 C 3.961 -- 47 C 1.529 49 C 1.325 68 H 0.968 49 6 C 3.980 -- 50 C 1.534 48 C 1.325 69 H 0.968 50 6 C 3.964 -- 49 C 1.534 51 C 1.274 70 H 0.963 47 C 0.106 51 6 C 3.966 -- 50 C 1.274 52 N 1.227 46 C 1.171 52 7 N 3.415 -- 53 C 1.248 51 C 1.227 8 Mo 0.653 53 6 C 3.776 -- 54 C 1.277 52 N 1.248 71 H 0.929 54 6 C 3.851 -- 55 O 1.693 53 C 1.277 56 Cl 0.797 55 8 O 2.001 -- 54 C 1.693 56 Cl 0.142 56 17 Cl 0.987 -- 54 C 0.797 55 O 0.142 57 1 H 0.994 -- 25 C 0.959 58 1 H 0.995 -- 26 C 0.968 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.999 -- 28 C 0.962 61 1 H 0.995 -- 31 C 0.920 62 1 H 0.996 -- 36 C 0.962 63 1 H 0.996 -- 37 C 0.969 64 1 H 0.996 -- 38 C 0.969 65 1 H 0.998 -- 39 C 0.963 66 1 H 0.995 -- 42 C 0.942 67 1 H 0.995 -- 47 C 0.961 68 1 H 0.996 -- 48 C 0.968 69 1 H 0.996 -- 49 C 0.968 70 1 H 0.998 -- 50 C 0.963 71 1 H 0.992 -- 53 C 0.929 72 7 N 3.058 -- 73 N 2.951 73 7 N 2.997 -- 72 N 2.951 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.793 -7.930 -6.161 full: 0.704 -6.708 -5.135 21.546 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -23.054 55.680 185.340 64.640 10.932 -162.286 q+dip: -21.918 46.396 160.257 50.923 12.067 -138.339 full: -22.270 46.436 161.572 51.391 12.642 -139.302 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 763.9136222 center of mass at/Å : -3.6267449 -4.0535221 4.1463521 moments of inertia/u·Å² : 0.5810993E+04 0.6848164E+04 0.8239297E+04 rotational constants/cm⁻¹ : 0.2900990E-02 0.2461628E-02 0.2046004E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4496553 2 6 C 3 6 C 1.5346616 3 6 C 4 7 N 1.4655576 4 7 N 5 6 C 1.4664321 5 6 C 6 6 C 1.5271043 6 6 C 7 7 N 1.4500819 1 7 N 8 42 Mo 2.0054072 7 7 N 8 42 Mo 1.9779127 8 42 Mo 9 7 N 1.9957807 9 7 N 10 6 C 1.4476800 4 7 N 11 6 C 1.4727568 10 6 C 11 6 C 1.5317784 10 6 C 12 1 H 1.0967660 10 6 C 13 1 H 1.0975277 11 6 C 14 1 H 1.0954430 11 6 C 15 1 H 1.0897181 6 6 C 16 1 H 1.0975611 6 6 C 17 1 H 1.0979787 5 6 C 18 1 H 1.0960669 5 6 C 19 1 H 1.0931131 2 6 C 20 1 H 1.0951889 2 6 C 21 1 H 1.0964664 3 6 C 22 1 H 1.0963258 3 6 C 23 1 H 1.0922132 1 7 N 24 6 C 1.3401673 24 6 C 25 6 C 1.4160756 25 6 C 26 6 C 1.3667422 26 6 C 27 6 C 1.4057265 27 6 C 28 6 C 1.3651706 24 6 C 29 6 C 1.4282191 28 6 C 29 6 C 1.4132760 8 42 Mo 30 7 N 2.1322036 29 6 C 30 7 N 1.3443486 30 7 N 31 6 C 1.3534462 31 6 C 32 6 C 1.3901456 32 6 C 33 8 O 1.2139173 7 7 N 35 6 C 1.3604087 35 6 C 36 6 C 1.4019704 36 6 C 37 6 C 1.3784566 37 6 C 38 6 C 1.3931565 38 6 C 39 6 C 1.3783487 35 6 C 40 6 C 1.4158045 39 6 C 40 6 C 1.3996709 8 42 Mo 41 7 N 2.0297171 40 6 C 41 7 N 1.3705938 41 7 N 42 6 C 1.3632597 42 6 C 43 6 C 1.3846372 43 6 C 44 8 O 1.2110173 9 7 N 46 6 C 1.3464049 46 6 C 47 6 C 1.4100108 47 6 C 48 6 C 1.3709396 48 6 C 49 6 C 1.4007768 49 6 C 50 6 C 1.3688544 46 6 C 51 6 C 1.4208846 50 6 C 51 6 C 1.4084207 8 42 Mo 52 7 N 2.1332107 (max) 51 6 C 52 7 N 1.3546809 52 7 N 53 6 C 1.3574795 53 6 C 54 6 C 1.3969230 54 6 C 55 8 O 1.2088731 25 6 C 57 1 H 1.0772730 (min) 26 6 C 58 1 H 1.0792928 27 6 C 59 1 H 1.0793635 28 6 C 60 1 H 1.0815027 31 6 C 61 1 H 1.0852823 36 6 C 62 1 H 1.0776643 37 6 C 63 1 H 1.0789446 38 6 C 64 1 H 1.0788901 39 6 C 65 1 H 1.0797575 42 6 C 66 1 H 1.0859459 47 6 C 67 1 H 1.0775005 48 6 C 68 1 H 1.0792137 49 6 C 69 1 H 1.0789766 50 6 C 70 1 H 1.0802308 53 6 C 71 1 H 1.0784173 72 7 N 73 7 N 1.1005925 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0867639 1.0979787 1.0772730 6 C 6 C 24 1.4128231 1.5346616 1.3651706 6 C 7 N 15 1.3961969 1.4727568 1.3401673 7 N 7 N 1 1.1005925 1.1005925 1.1005925 6 C 8 O 3 1.2112693 1.2139173 1.2088731 7 N 42 Mo 6 2.0457053 2.1332107 1.9779127 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 15.86 20.92 24.20 32.63 34.54 42.39 eigval : 48.34 50.35 57.80 60.07 68.25 74.17 eigval : 78.01 79.93 87.05 92.48 106.83 115.92 eigval : 122.11 134.13 140.49 146.60 152.34 155.49 eigval : 161.98 165.11 170.54 172.83 180.38 193.87 eigval : 209.28 212.52 222.49 229.89 241.91 246.31 eigval : 256.53 264.54 284.20 295.40 300.29 305.36 eigval : 309.90 326.76 336.18 347.88 362.03 367.14 eigval : 377.55 386.88 390.85 392.97 402.31 404.06 eigval : 407.66 429.78 452.58 454.90 477.85 482.81 eigval : 492.10 495.81 501.05 502.15 508.57 516.20 eigval : 519.74 526.36 533.82 541.15 545.22 549.87 eigval : 560.44 576.52 581.00 588.20 595.72 612.92 eigval : 636.85 643.88 680.86 683.88 689.30 695.40 eigval : 697.70 715.03 720.10 745.37 758.25 764.64 eigval : 765.63 774.46 814.58 837.02 842.75 850.24 eigval : 852.39 855.87 857.47 864.08 868.75 877.15 eigval : 884.84 895.93 898.16 906.43 907.77 915.05 eigval : 917.05 924.79 952.40 990.94 1004.32 1035.70 eigval : 1050.70 1055.35 1073.58 1075.73 1080.22 1083.97 eigval : 1084.77 1085.90 1094.92 1100.45 1107.18 1116.23 eigval : 1127.17 1136.87 1148.62 1153.29 1158.57 1173.35 eigval : 1180.07 1180.56 1182.51 1187.76 1191.28 1194.14 eigval : 1203.40 1214.62 1215.58 1228.98 1233.61 1237.65 eigval : 1242.23 1250.47 1278.20 1303.53 1304.87 1307.64 eigval : 1311.19 1315.10 1315.49 1321.32 1322.78 1325.54 eigval : 1334.01 1337.09 1341.63 1342.45 1356.45 1371.91 eigval : 1382.76 1390.35 1417.37 1422.59 1427.24 1440.90 eigval : 1443.94 1446.70 1452.17 1456.41 1461.18 1471.92 eigval : 1475.05 1478.31 1525.36 1533.00 1550.83 1563.79 eigval : 1578.01 1584.42 1664.27 1675.53 1710.62 2379.95 eigval : 2895.57 2904.19 2913.21 2914.53 2920.66 2928.78 eigval : 2933.65 2938.03 2942.49 2974.59 2979.90 2998.00 eigval : 3013.11 3013.99 3063.31 3078.54 3085.36 3088.95 eigval : 3089.81 3091.51 3093.20 3097.82 3102.15 3102.31 eigval : 3112.90 3113.44 3116.00 reduced masses (amu) 1: 20.02 2: 23.83 3: 25.87 4: 19.13 5: 19.56 6: 23.08 7: 24.22 8: 23.60 9: 19.31 10: 17.07 11: 21.83 12: 17.40 13: 25.23 14: 24.47 15: 19.95 16: 18.07 17: 17.22 18: 19.01 19: 22.82 20: 18.11 21: 16.98 22: 17.40 23: 13.15 24: 14.41 25: 13.96 26: 15.84 27: 12.88 28: 14.59 29: 16.50 30: 18.87 31: 14.40 32: 14.58 33: 14.61 34: 12.47 35: 15.38 36: 13.90 37: 13.41 38: 14.19 39: 15.08 40: 17.90 41: 38.14 42: 21.95 43: 12.62 44: 43.35 45: 14.88 46: 19.15 47: 25.27 48: 27.23 49: 23.80 50: 30.56 51: 14.57 52: 12.30 53: 15.29 54: 18.79 55: 14.36 56: 14.21 57: 13.02 58: 15.42 59: 17.94 60: 22.92 61: 21.69 62: 16.62 63: 12.43 64: 13.10 65: 11.92 66: 11.66 67: 12.09 68: 11.14 69: 10.90 70: 11.10 71: 11.83 72: 12.01 73: 11.83 74: 11.59 75: 12.61 76: 12.24 77: 12.27 78: 11.97 79: 12.20 80: 11.72 81: 12.48 82: 11.81 83: 11.19 84: 10.88 85: 10.86 86: 10.58 87: 9.75 88: 10.23 89: 11.42 90: 8.27 91: 8.48 92: 5.85 93: 7.84 94: 9.64 95: 4.61 96: 4.82 97: 4.34 98: 10.51 99: 5.69 100: 11.48 101: 11.63 102: 4.06 103: 4.00 104: 4.30 105: 9.61 106: 4.64 107: 6.22 108: 10.57 109: 11.41 110: 9.60 111: 5.12 112: 3.85 113: 3.87 114: 3.45 115: 3.26 116: 3.22 117: 8.28 118: 8.74 119: 8.52 120: 8.28 121: 7.93 122: 7.98 123: 10.27 124: 10.03 125: 8.62 126: 7.07 127: 7.93 128: 7.94 129: 8.87 130: 9.81 131: 9.26 132: 9.68 133: 6.73 134: 6.68 135: 7.78 136: 7.11 137: 6.48 138: 2.44 139: 2.08 140: 2.22 141: 2.70 142: 4.20 143: 4.44 144: 3.40 145: 3.65 146: 5.86 147: 5.29 148: 5.39 149: 4.05 150: 4.91 151: 4.90 152: 6.16 153: 9.48 154: 8.62 155: 7.32 156: 5.76 157: 5.17 158: 6.21 159: 8.98 160: 8.27 161: 7.76 162: 5.20 163: 4.92 164: 8.74 165: 6.19 166: 8.56 167: 9.42 168: 11.69 169: 11.37 170: 11.75 171: 8.90 172: 9.08 173: 9.21 174: 7.15 175: 8.29 176: 7.01 177: 5.00 178: 7.51 179: 3.03 180: 2.29 181: 2.24 182: 2.04 183: 11.56 184: 11.53 185: 11.52 186: 11.36 187: 11.32 188: 11.32 189: 13.24 190: 13.19 191: 13.15 192: 14.01 193: 1.99 194: 1.99 195: 1.93 196: 1.50 197: 1.48 198: 1.71 199: 1.75 200: 1.56 201: 1.77 202: 1.74 203: 1.74 204: 1.77 205: 1.73 206: 1.77 207: 1.80 208: 1.80 209: 1.79 210: 1.79 211: 1.79 212: 1.79 213: 1.80 214: 1.87 215: 1.88 216: 1.88 217: 1.88 218: 1.87 219: 1.86 IR intensities (km·mol⁻¹) 1: 1.01 2: 0.56 3: 3.39 4: 2.98 5: 1.63 6: 2.23 7: 12.77 8: 4.45 9: 9.30 10: 5.59 11: 10.68 12: 48.65 13: 4.02 14: 17.85 15: 13.80 16: 16.37 17: 9.96 18: 4.99 19: 1.18 20: 19.60 21: 3.22 22: 5.04 23: 3.97 24: 12.25 25: 1.16 26: 45.79 27: 56.58 28: 1.32 29: 27.29 30: 49.43 31: 70.18 32: 1.68 33: 0.08 34: 9.24 35: 15.77 36: 26.83 37: 30.20 38: 9.89 39: 38.01 40: 2.54 41: 31.46 42: 6.58 43: 49.79 44: 30.87 45: 13.13 46: 11.19 47: 3.73 48: 7.44 49: 12.72 50: 9.34 51: 10.39 52: 8.94 53: 5.07 54: 10.14 55: 13.58 56: 6.04 57: 4.61 58: 4.74 59: 5.12 60: 46.19 61: 50.29 62: 27.97 63: 47.69 64: 96.55 65: 12.08 66:128.96 67: 68.21 68: 22.41 69: 2.21 70: 38.88 71: 33.68 72:132.84 73: 50.57 74: 59.18 75: 30.68 76: 42.68 77: 8.79 78: 20.80 79: 39.67 80: 31.25 81: 51.96 82:315.50 83:142.37 84: 41.30 85: 20.33 86:125.09 87:136.05 88: 10.85 89: 5.21 90:264.11 91:130.63 92:110.28 93: 99.73 94: 26.91 95:110.25 96: 30.10 97: 32.88 98:396.60 99: 69.23 100: 73.04 101: 72.42 102: 16.90 103: 13.09 104: 12.18 105: 93.05 106: 19.38 107: 63.47 108: 39.52 109: 63.53 110: 94.77 111: 61.56 112: 9.15 113: 3.24 114: 39.18 115: 4.91 116: 10.61 117: 35.67 118: 6.32 119: 3.77 120: 7.43 121: 4.84 122: 69.47 123:273.61 124:173.27 125:174.66 126: 17.11 127: 33.31 128: 73.50 129: 69.34 130: 64.04 131: 93.93 132: 83.69 133: 80.97 134: 62.88 135:375.81 136: 79.59 137: 87.41 138: 66.15 139: 24.20 140: 12.45 141: 78.26 142:153.18 143:165.53 144: 12.27 145:156.70 146: 26.36 147: 11.95 148: 64.44 149:116.36 150:176.60 151: 1.30 152: 3.43 153:279.60 154: 19.95 155:458.20 156: 52.07 157:101.36 158: 54.01 159:190.19 160: 56.25 161: 18.48 162: 86.56 163:318.20 164: 75.65 165:100.80 166:493.43 167:583.30 168: 63.32 169: 30.09 170:238.40 171: 19.94 172: 25.02 173: 4.15 174: 16.37 175: 13.27 176: 3.19 177: 14.60 178: 27.50 179: 77.80 180:131.80 181: 31.29 182: 28.45 183: 32.35 184: 12.12 185: 7.17 186: 2.86 187: 4.61 188: 5.49 189:****** 190:****** 191:308.12 192:274.23 193:432.18 194: 14.17 195: 14.45 196:138.39 197:257.31 198:102.43 199:185.88 200:123.99 201:531.04 202: 15.71 203:118.50 204: 33.59 205: 95.59 206: 47.87 207: 67.48 208: 33.51 209: 14.29 210: 20.89 211: 9.37 212: 24.18 213: 51.18 214: 28.18 215: 94.59 216:108.35 217: 47.44 218: 13.82 219: 14.74 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 213 : : # 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 15.86 -2.11540 ( 1.00%) -1.39670 ( 99.00%) -1.40390 2 20.92 -1.95134 ( 2.97%) -1.31463 ( 97.03%) -1.33356 3 24.20 -1.86505 ( 5.21%) -1.27144 ( 94.79%) -1.30234 4 32.63 -1.68829 ( 15.36%) -1.18293 ( 84.64%) -1.26055 5 34.54 -1.65471 ( 18.55%) -1.16611 ( 81.45%) -1.25674 6 42.39 -1.53366 ( 34.07%) -1.10541 ( 65.93%) -1.25133 7 48.34 -1.45622 ( 46.63%) -1.06654 ( 53.37%) -1.24824 8 50.35 -1.43222 ( 50.69%) -1.05448 ( 49.31%) -1.24597 9 57.80 -1.35093 ( 64.10%) -1.01361 ( 35.90%) -1.22983 10 60.07 -1.32821 ( 67.57%) -1.00217 ( 32.43%) -1.22247 11 68.25 -1.25322 ( 77.63%) -0.96438 ( 22.37%) -1.18861 12 74.17 -1.20436 ( 82.88%) -0.93971 ( 17.12%) -1.15907 13 78.01 -1.17480 ( 85.56%) -0.92477 ( 14.44%) -1.13870 14 79.93 -1.16054 ( 86.72%) -0.91755 ( 13.28%) -1.12828 15 87.05 -1.11072 ( 90.18%) -0.89230 ( 9.82%) -1.08928 16 92.48 -1.07542 ( 92.13%) -0.87438 ( 7.87%) -1.05960 17 106.83 -0.99155 ( 95.42%) -0.83162 ( 4.58%) -0.98422 18 115.92 -0.94434 ( 96.65%) -0.80745 ( 3.35%) -0.93976 19 122.11 -0.91432 ( 97.27%) -0.79202 ( 2.73%) -0.91098 20 134.13 -0.86047 ( 98.11%) -0.76423 ( 1.89%) -0.85864 21 140.49 -0.83397 ( 98.42%) -0.75049 ( 1.58%) -0.83266 22 146.60 -0.80976 ( 98.66%) -0.73789 ( 1.34%) -0.80880 23 152.34 -0.78797 ( 98.85%) -0.72651 ( 1.15%) -0.78726 24 155.49 -0.77635 ( 98.94%) -0.72043 ( 1.06%) -0.77576 25 161.98 -0.75330 ( 99.10%) -0.70833 ( 0.90%) -0.75290 26 165.11 -0.74250 ( 99.17%) -0.70265 ( 0.83%) -0.74217 27 170.54 -0.72435 ( 99.27%) -0.69307 ( 0.73%) -0.72413 28 172.83 -0.71690 ( 99.30%) -0.68912 ( 0.70%) -0.71671 29 180.38 -0.69304 ( 99.41%) -0.67646 ( 0.59%) -0.69294 30 193.87 -0.65309 ( 99.56%) -0.65509 ( 0.44%) -0.65310 31 209.28 -0.61120 ( 99.68%) -0.63244 ( 0.32%) -0.61127 32 212.52 -0.60284 ( 99.69%) -0.62788 ( 0.31%) -0.60292 33 222.49 -0.57803 ( 99.75%) -0.61430 ( 0.25%) -0.57812 34 229.89 -0.56047 ( 99.78%) -0.60461 ( 0.22%) -0.56057 35 241.91 -0.53333 ( 99.82%) -0.58951 ( 0.18%) -0.53343 36 246.31 -0.52379 ( 99.83%) -0.58417 ( 0.17%) -0.52390 37 256.53 -0.50246 ( 99.86%) -0.57212 ( 0.14%) -0.50256 38 264.54 -0.48646 ( 99.87%) -0.56302 ( 0.13%) -0.48656 39 284.20 -0.44968 ( 99.90%) -0.54178 ( 0.10%) -0.44977 40 295.40 -0.43018 ( 99.92%) -0.53033 ( 0.08%) -0.43027 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.181E+20 25684.493 152.970 161.329 ROT 0.437E+08 888.752 2.981 37.944 INT 0.791E+27 26573.245 155.951 199.273 TR 0.204E+29 1481.254 4.968 45.758 TOT 28054.4991 160.9189 245.0311 1025.2102 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.447077E-01 0.566668E+00 0.116422E+00 0.450245E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.003394691191 Eh :: ::.................................................:: :: total energy -132.453640042686 Eh :: :: zero point energy 0.521959852110 Eh :: :: G(RRHO) w/o ZPVE -0.071714500614 Eh :: :: G(RRHO) contrib. 0.450245351495 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.453640042686 Eh | | TOTAL ENTHALPY -131.886972500456 Eh | | TOTAL FREE ENERGY -132.003394691191 Eh | | GRADIENT NORM 0.000685482025 Eh/α | | HOMO-LUMO GAP 0.471234646989 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:23.930 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 19.044 sec * cpu-time: 0 d, 0 h, 3 min, 42.422 sec * ratio c/w: 11.680 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.270 sec * cpu-time: 0 d, 0 h, 0 min, 3.225 sec * ratio c/w: 11.939 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.604 sec * cpu-time: 0 d, 0 h, 0 min, 55.153 sec * ratio c/w: 11.979 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.943 sec * cpu-time: 0 d, 0 h, 2 min, 41.828 sec * ratio c/w: 11.606 speedup