----------------------------------------------------------- | ===================== | | 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 12:27:09.909 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 119 4 fragment masses (1/2) : 1049.95 17.03 CMA distance (Bohr) : 11.536 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 345 : : # atomic orbitals 344 : : # shells 196 : : # electrons 373 : : 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 -209.5322145 -0.209532E+03 0.665E+00 1.09 0.0 T 2 -207.4886848 0.204353E+01 0.846E+00 0.33 1.0 T 3 -210.7193301 -0.323065E+01 0.304E+00 0.67 1.0 T 4 -210.5344932 0.184837E+00 0.372E+00 0.04 1.0 T 5 -210.7718494 -0.237356E+00 0.344E+00 0.15 1.0 T 6 -210.7098591 0.619903E-01 0.163E+00 0.97 1.0 T 7 -210.8962664 -0.186407E+00 0.927E-01 0.14 1.0 T 8 -210.9123408 -0.160744E-01 0.776E-01 0.02 1.0 T 9 -210.8915991 0.207417E-01 0.480E-01 0.11 1.0 T 10 -210.6813684 0.210231E+00 0.149E+00 0.05 1.0 T 11 -210.9174989 -0.236131E+00 0.369E-01 0.06 1.0 T 12 -210.9128373 0.466164E-02 0.311E-01 0.09 1.0 T 13 -210.9094363 0.340099E-02 0.391E-01 0.07 1.0 T 14 -210.9221633 -0.127271E-01 0.364E-01 0.03 1.0 T 15 -210.9234566 -0.129326E-02 0.261E-01 0.04 1.0 T 16 -210.9256331 -0.217648E-02 0.231E-01 0.03 1.0 T 17 -210.9275250 -0.189198E-02 0.145E-01 0.03 1.0 T 18 -210.9275550 -0.299550E-04 0.664E-02 0.03 1.0 T 19 -210.9276140 -0.589674E-04 0.610E-02 0.03 1.0 T 20 -210.9281201 -0.506122E-03 0.313E-02 0.03 1.0 T 21 -210.9281523 -0.322099E-04 0.111E-02 0.03 1.0 T 22 -210.9281612 -0.891821E-05 0.579E-03 0.03 1.6 T 23 -210.9281613 -0.128326E-06 0.196E-03 0.03 4.6 T 24 -210.9281615 -0.196752E-06 0.725E-04 0.03 12.4 T 25 -210.9281616 -0.549622E-07 0.678E-04 0.03 13.3 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8327068 -22.6591 ... ... ... ... 181 2.0000 -0.3950775 -10.7506 182 2.0000 -0.3678005 -10.0084 183 2.0000 -0.3669989 -9.9865 184 2.0000 -0.3616473 -9.8409 185 2.0000 -0.3559777 -9.6866 186 1.7434 -0.2993313 -8.1452 187 0.7738 -0.2965645 -8.0699 (HOMO) 188 0.3713 -0.2953980 -8.0382 (LUMO) 189 0.1094 -0.2939979 -8.0001 190 0.0021 -0.2901735 -7.8960 191 -0.2614108 -7.1133 192 -0.2587591 -7.0412 ... ... ... 344 1.4296679 38.9032 ------------------------------------------------------------- HL-Gap 0.0011665 Eh 0.0317 eV Fermi-level -0.2971341 Eh -8.0854 eV SCC (total) 0 d, 0 h, 0 min, 0.685 sec SCC setup ... 0 min, 0.005 sec ( 0.778%) Dispersion ... 0 min, 0.006 sec ( 0.842%) classical contributions ... 0 min, 0.000 sec ( 0.061%) integral evaluation ... 0 min, 0.018 sec ( 2.613%) iterations ... 0 min, 0.572 sec ( 83.407%) molecular gradient ... 0 min, 0.082 sec ( 12.023%) printout ... 0 min, 0.002 sec ( 0.267%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -208.328044530764 Eh :: :: total w/o Gsasa/hb -208.279080680367 Eh :: :: gradient norm 0.095852020297 Eh/a0 :: :: HOMO-LUMO gap 0.031743142017 eV :: ::.................................................:: :: SCC energy -210.928161593304 Eh :: :: -> isotropic ES 0.362826488283 Eh :: :: -> anisotropic ES -0.000370965583 Eh :: :: -> anisotropic XC 0.080438366631 Eh :: :: -> dispersion -0.196961533221 Eh :: :: -> Gsolv -0.090290562612 Eh :: :: -> Gelec -0.041326712215 Eh :: :: -> Gsasa -0.053487730269 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.583077834240 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0014390037024827E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010031 0.010130 0.010231 0.010287 0.010346 0.010391 0.010436 0.010490 0.010509 0.010665 0.010775 Highest eigenvalues 2.083312 2.100139 2.135898 2.240476 2.247486 2.249197 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -210.9281616 -0.210928E+03 0.463E-04 0.03 0.0 T 2 -210.9281606 0.106773E-05 0.485E-03 0.03 1.9 T 3 -210.9281609 -0.326768E-06 0.206E-03 0.03 4.4 T 4 -210.9281616 -0.742415E-06 0.248E-04 0.03 36.4 T 5 -210.9281616 -0.403219E-09 0.107E-04 0.03 84.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.081 sec * total energy : -208.3280446 Eh change -0.2729007E-07 Eh gradient norm : 0.0958497 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4339924 α lambda -0.2369726E-01 maximum displ.: 0.1062047 α in ANC's #80, #44, #89, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -211.0279126 -0.211028E+03 0.100E+00 0.03 0.0 T 2 -210.8495085 0.178404E+00 0.337E+00 0.90 1.0 T 3 -210.9962251 -0.146717E+00 0.767E-01 0.29 1.0 T 4 -211.0456236 -0.493985E-01 0.766E-01 0.03 1.0 T 5 -211.0579960 -0.123724E-01 0.226E-01 0.04 1.0 T 6 -211.0514916 0.650442E-02 0.282E-01 0.07 1.0 T 7 -210.9750995 0.763921E-01 0.747E-01 0.03 1.0 T 8 -211.0556674 -0.805679E-01 0.361E-01 0.03 1.0 T 9 -211.0408155 0.148519E-01 0.343E-01 0.02 1.0 T 10 -211.0618665 -0.210510E-01 0.176E-01 0.03 1.0 T 11 -211.0626421 -0.775650E-03 0.592E-02 0.02 1.0 T 12 -211.0627184 -0.763304E-04 0.191E-02 0.02 1.0 T 13 -211.0627332 -0.147061E-04 0.148E-02 0.02 1.0 T 14 -211.0627323 0.880289E-06 0.881E-03 0.02 1.0 T 15 -211.0627317 0.573419E-06 0.675E-03 0.02 1.3 T 16 -211.0627375 -0.579977E-05 0.370E-03 0.02 2.4 T 17 -211.0627390 -0.145752E-05 0.318E-03 0.02 2.8 T 18 -211.0627386 0.362838E-06 0.154E-03 0.02 5.9 T 19 -211.0627390 -0.410004E-06 0.782E-04 0.02 11.5 T 20 -211.0627390 -0.733627E-08 0.264E-04 0.02 34.2 T SCC iter. ... 0 min, 0.401 sec gradient ... 0 min, 0.082 sec * total energy : -208.3443898 Eh change -0.1634528E-01 Eh gradient norm : 0.0389125 Eh/α predicted -0.1408177E-01 ( -13.85%) displ. norm : 0.5097221 α lambda -0.1039127E-01 maximum displ.: 0.1238819 α in ANC's #44, #42, #16, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -211.1094383 -0.211109E+03 0.547E-01 0.03 0.0 T 2 -210.9338359 0.175602E+00 0.176E+00 0.85 1.0 T 3 -211.0744199 -0.140584E+00 0.741E-01 0.28 1.0 T 4 -211.1277629 -0.533430E-01 0.519E-01 0.04 1.0 T 5 -211.1349408 -0.717795E-02 0.271E-01 0.06 1.0 T 6 -211.1374455 -0.250466E-02 0.253E-01 0.05 1.0 T 7 -211.1066178 0.308277E-01 0.495E-01 0.05 1.0 T 8 -211.1428924 -0.362746E-01 0.222E-01 0.03 1.0 T 9 -211.1426751 0.217288E-03 0.142E-01 0.01 1.0 T 10 -211.1455767 -0.290168E-02 0.117E-01 0.01 1.0 T 11 -211.1451658 0.410920E-03 0.132E-01 0.01 1.0 T 12 -211.1457198 -0.554003E-03 0.566E-02 0.01 1.0 T 13 -211.1457566 -0.367458E-04 0.180E-02 0.01 1.0 T 14 -211.1457706 -0.139980E-04 0.197E-02 0.01 1.0 T 15 -211.1458060 -0.354388E-04 0.721E-03 0.01 1.3 T 16 -211.1458050 0.981925E-06 0.391E-03 0.01 2.3 T 17 -211.1458046 0.469481E-06 0.404E-03 0.01 2.2 T 18 -211.1458064 -0.186927E-05 0.106E-03 0.01 8.5 T 19 -211.1458064 0.444208E-07 0.804E-04 0.01 11.2 T 20 -211.1458064 -0.609897E-07 0.749E-05 0.01 120.3 T SCC iter. ... 0 min, 0.401 sec gradient ... 0 min, 0.082 sec * total energy : -208.3515977 Eh change -0.7207862E-02 Eh gradient norm : 0.0224564 Eh/α predicted -0.6545553E-02 ( -9.19%) displ. norm : 0.5819510 α lambda -0.6081237E-02 maximum displ.: 0.1583750 α in ANC's #44, #16, #42, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -211.1395885 -0.211140E+03 0.427E-01 0.03 0.0 T 2 -210.9843110 0.155278E+00 0.134E+00 0.61 1.0 T 3 -211.1072543 -0.122943E+00 0.582E-01 0.18 1.0 T 4 -211.1305465 -0.232922E-01 0.654E-01 0.17 1.0 T 5 -211.1629272 -0.323807E-01 0.300E-01 0.03 1.0 T 6 -211.1641477 -0.122052E-02 0.176E-01 0.02 1.0 T 7 -211.1532734 0.108743E-01 0.294E-01 0.03 1.0 T 8 -211.1639817 -0.107082E-01 0.190E-01 0.01 1.0 T 9 -211.1625656 0.141603E-02 0.167E-01 0.03 1.0 T 10 -211.1659781 -0.341249E-02 0.647E-02 0.02 1.0 T 11 -211.1664031 -0.425036E-03 0.300E-02 0.01 1.0 T 12 -211.1664375 -0.343268E-04 0.124E-02 0.01 1.0 T 13 -211.1664588 -0.213533E-04 0.608E-03 0.01 1.5 T 14 -211.1664603 -0.146535E-05 0.400E-03 0.01 2.3 T 15 -211.1664621 -0.179409E-05 0.847E-04 0.01 10.6 T 16 -211.1664622 -0.757572E-07 0.467E-04 0.01 19.3 T 17 -211.1664622 -0.219370E-07 0.383E-04 0.01 23.5 T SCC iter. ... 0 min, 0.342 sec gradient ... 0 min, 0.082 sec * total energy : -208.3562631 Eh change -0.4665423E-02 Eh gradient norm : 0.0267676 Eh/α predicted -0.4070660E-02 ( -12.75%) displ. norm : 0.6165877 α lambda -0.4967890E-02 maximum displ.: 0.1791953 α in ANC's #16, #13, #44, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -211.1497367 -0.211150E+03 0.378E-01 0.03 0.0 T 2 -211.0292395 0.120497E+00 0.116E+00 0.34 1.0 T 3 -211.1397538 -0.110514E+00 0.652E-01 0.04 1.0 T 4 -211.1518787 -0.121249E-01 0.272E-01 0.06 1.0 T 5 -211.1563489 -0.447022E-02 0.203E-01 0.03 1.0 T 6 -211.1592993 -0.295036E-02 0.157E-01 0.02 1.0 T 7 -211.1603275 -0.102820E-02 0.167E-01 0.03 1.0 T 8 -211.1623217 -0.199420E-02 0.677E-02 0.01 1.0 T 9 -211.1629615 -0.639837E-03 0.132E-02 0.02 1.0 T 10 -211.1629653 -0.375883E-05 0.115E-02 0.02 1.0 T 11 -211.1629659 -0.595733E-06 0.869E-03 0.02 1.0 T 12 -211.1629726 -0.669965E-05 0.470E-03 0.02 1.9 T 13 -211.1629747 -0.208077E-05 0.230E-03 0.02 3.9 T 14 -211.1629754 -0.697091E-06 0.171E-03 0.02 5.3 T 15 -211.1629755 -0.151826E-06 0.892E-04 0.02 10.1 T 16 -211.1629756 -0.963861E-07 0.199E-04 0.02 45.4 T SCC iter. ... 0 min, 0.320 sec gradient ... 0 min, 0.082 sec * total energy : -208.3599964 Eh change -0.3733309E-02 Eh gradient norm : 0.0216509 Eh/α predicted -0.3428314E-02 ( -8.17%) displ. norm : 0.5727936 α lambda -0.3244212E-02 maximum displ.: 0.1623579 α in ANC's #16, #13, #3, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -211.1430994 -0.211143E+03 0.290E-01 0.04 0.0 T 2 -211.0477824 0.953170E-01 0.987E-01 0.21 1.0 T 3 -211.1343990 -0.866166E-01 0.595E-01 0.00 1.0 T 4 -211.1488971 -0.144981E-01 0.119E-01 0.04 1.0 T 5 -211.1457722 0.312488E-02 0.163E-01 0.02 1.0 T 6 -211.1474959 -0.172370E-02 0.124E-01 0.02 1.0 T 7 -211.1484439 -0.948002E-03 0.114E-01 0.04 1.0 T 8 -211.1497486 -0.130472E-02 0.361E-02 0.03 1.0 T 9 -211.1499299 -0.181285E-03 0.148E-02 0.03 1.0 T 10 -211.1499525 -0.226170E-04 0.498E-03 0.03 1.8 T 11 -211.1499513 0.126398E-05 0.479E-03 0.03 1.9 T 12 -211.1499544 -0.312161E-05 0.172E-03 0.03 5.2 T 13 -211.1499543 0.154538E-06 0.177E-03 0.03 5.1 T 14 -211.1499545 -0.298333E-06 0.493E-04 0.03 18.3 T 15 -211.1499546 -0.120779E-07 0.390E-04 0.03 23.1 T SCC iter. ... 0 min, 0.302 sec gradient ... 0 min, 0.082 sec * total energy : -208.3623686 Eh change -0.2372202E-02 Eh gradient norm : 0.0119031 Eh/α predicted -0.2154310E-02 ( -9.19%) displ. norm : 0.5153686 α lambda -0.1878310E-02 maximum displ.: 0.1362024 α in ANC's #16, #13, #3, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -211.1442835 -0.211144E+03 0.190E-01 0.04 0.0 T 2 -211.0860138 0.582697E-01 0.705E-01 0.14 1.0 T 3 -211.1372287 -0.512149E-01 0.439E-01 0.05 1.0 T 4 -211.1301378 0.709089E-02 0.311E-01 0.06 1.0 T 5 -211.1456055 -0.154677E-01 0.795E-02 0.04 1.0 T 6 -211.1455923 0.132025E-04 0.839E-02 0.04 1.0 T 7 -211.1461554 -0.563164E-03 0.427E-02 0.02 1.0 T 8 -211.1464857 -0.330255E-03 0.954E-03 0.03 1.0 T 9 -211.1464898 -0.414094E-05 0.917E-03 0.03 1.0 T 10 -211.1464970 -0.719626E-05 0.368E-03 0.03 2.4 T 11 -211.1464974 -0.375897E-06 0.198E-03 0.03 4.6 T 12 -211.1464978 -0.346827E-06 0.121E-03 0.03 7.5 T 13 -211.1464979 -0.122684E-06 0.528E-04 0.03 17.1 T 14 -211.1464979 -0.235896E-07 0.297E-04 0.03 30.3 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.082 sec * total energy : -208.3637775 Eh change -0.1408881E-02 Eh gradient norm : 0.0096501 Eh/α predicted -0.1188609E-02 ( -15.63%) displ. norm : 0.5232704 α lambda -0.1387418E-02 maximum displ.: 0.1511567 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -211.1468799 -0.211147E+03 0.104E-01 0.04 0.0 T 2 -211.1201576 0.267223E-01 0.451E-01 0.06 1.0 T 3 -211.1454401 -0.252825E-01 0.208E-01 0.05 1.0 T 4 -211.1399127 0.552743E-02 0.209E-01 0.04 1.0 T 5 -211.1472870 -0.737433E-02 0.465E-02 0.04 1.0 T 6 -211.1472416 0.454201E-04 0.482E-02 0.04 1.0 T 7 -211.1474836 -0.241992E-03 0.162E-02 0.03 1.0 T 8 -211.1475186 -0.349643E-04 0.888E-03 0.04 1.0 T 9 -211.1475322 -0.136666E-04 0.203E-03 0.03 4.4 T 10 -211.1475326 -0.325585E-06 0.115E-03 0.03 7.9 T 11 -211.1475326 -0.578774E-07 0.651E-04 0.03 13.9 T 12 -211.1475326 -0.813213E-08 0.473E-04 0.03 19.1 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.082 sec * total energy : -208.3648768 Eh change -0.1099301E-02 Eh gradient norm : 0.0102977 Eh/α predicted -0.8836630E-03 ( -19.62%) displ. norm : 0.5860729 α lambda -0.1317467E-02 maximum displ.: 0.1815806 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -211.1517534 -0.211152E+03 0.687E-02 0.04 0.0 T 2 -211.1467977 0.495565E-02 0.186E-01 0.00 1.0 T 3 -211.1497383 -0.294062E-02 0.147E-01 0.04 1.0 T 4 -211.1510631 -0.132473E-02 0.728E-02 0.05 1.0 T 5 -211.1496867 0.137636E-02 0.117E-01 0.03 1.0 T 6 -211.1517060 -0.201934E-02 0.324E-02 0.03 1.0 T 7 -211.1518305 -0.124479E-03 0.153E-02 0.04 1.0 T 8 -211.1518600 -0.295238E-04 0.499E-03 0.04 1.8 T 9 -211.1518609 -0.863293E-06 0.236E-03 0.04 3.8 T 10 -211.1518612 -0.271793E-06 0.965E-04 0.04 9.3 T 11 -211.1518612 -0.202915E-07 0.619E-04 0.04 14.6 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.082 sec * total energy : -208.3659646 Eh change -0.1087754E-02 Eh gradient norm : 0.0097305 Eh/α predicted -0.8850037E-03 ( -18.64%) displ. norm : 0.6428237 α lambda -0.1314139E-02 maximum displ.: 0.2036677 α in ANC's #9, #3, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -211.1557464 -0.211156E+03 0.699E-02 0.04 0.0 T 2 -211.1547296 0.101685E-02 0.105E-01 0.04 1.0 T 3 -211.1498763 0.485326E-02 0.188E-01 0.05 1.0 T 4 -211.1549313 -0.505498E-02 0.880E-02 0.04 1.0 T 5 -211.1557984 -0.867117E-03 0.451E-02 0.04 1.0 T 6 -211.1552455 0.552956E-03 0.686E-02 0.02 1.0 T 7 -211.1557096 -0.464180E-03 0.304E-02 0.04 1.0 T 8 -211.1558563 -0.146696E-03 0.676E-03 0.04 1.3 T 9 -211.1558579 -0.153219E-05 0.486E-03 0.04 1.9 T 10 -211.1558592 -0.136680E-05 0.189E-03 0.04 4.8 T 11 -211.1558591 0.132979E-06 0.175E-03 0.04 5.1 T 12 -211.1558593 -0.184417E-06 0.839E-04 0.04 10.7 T 13 -211.1558594 -0.737467E-07 0.419E-04 0.04 21.5 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.082 sec * total energy : -208.3670601 Eh change -0.1095567E-02 Eh gradient norm : 0.0086219 Eh/α predicted -0.9285861E-03 ( -15.24%) displ. norm : 0.6681004 α lambda -0.1219587E-02 maximum displ.: 0.2172568 α in ANC's #12, #3, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -211.1589388 -0.211159E+03 0.787E-02 0.04 0.0 T 2 -211.1562751 0.266368E-02 0.150E-01 0.05 1.0 T 3 -211.1483275 0.794763E-02 0.249E-01 0.06 1.0 T 4 -211.1583045 -0.997696E-02 0.959E-02 0.03 1.0 T 5 -211.1589483 -0.643810E-03 0.482E-02 0.04 1.0 T 6 -211.1571932 0.175507E-02 0.115E-01 0.01 1.0 T 7 -211.1590650 -0.187178E-02 0.159E-02 0.04 1.0 T 8 -211.1590931 -0.280853E-04 0.919E-03 0.04 1.0 T 9 -211.1590965 -0.340149E-05 0.585E-03 0.04 1.5 T 10 -211.1590980 -0.154274E-05 0.261E-03 0.04 3.5 T 11 -211.1590980 -0.524835E-09 0.183E-03 0.04 4.9 T 12 -211.1590982 -0.189369E-06 0.115E-03 0.04 7.9 T 13 -211.1590983 -0.118455E-06 0.345E-04 0.04 26.1 T 14 -211.1590983 -0.105812E-07 0.136E-04 0.04 66.5 T SCC iter. ... 0 min, 0.283 sec gradient ... 0 min, 0.082 sec * total energy : -208.3680513 Eh change -0.9911374E-03 Eh gradient norm : 0.0088406 Eh/α predicted -0.8819834E-03 ( -11.01%) displ. norm : 0.6382237 α lambda -0.9593099E-03 maximum displ.: 0.2164905 α in ANC's #12, #9, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -211.1588834 -0.211159E+03 0.105E-01 0.04 0.0 T 2 -211.1508945 0.798886E-02 0.286E-01 0.04 1.0 T 3 -211.1447903 0.610418E-02 0.287E-01 0.07 1.0 T 4 -211.1587629 -0.139725E-01 0.565E-02 0.04 1.0 T 5 -211.1588018 -0.389382E-04 0.526E-02 0.03 1.0 T 6 -211.1582486 0.553185E-03 0.884E-02 0.05 1.0 T 7 -211.1590893 -0.840682E-03 0.167E-02 0.04 1.0 T 8 -211.1591168 -0.274862E-04 0.104E-02 0.04 1.0 T 9 -211.1591277 -0.108698E-04 0.462E-03 0.04 2.0 T 10 -211.1591285 -0.835992E-06 0.137E-03 0.04 6.6 T 11 -211.1591284 0.133570E-06 0.162E-03 0.04 5.6 T 12 -211.1591286 -0.233793E-06 0.576E-04 0.04 15.7 T 13 -211.1591286 -0.390842E-07 0.272E-04 0.04 33.1 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.082 sec * total energy : -208.3688058 Eh change -0.7544861E-03 Eh gradient norm : 0.0084251 Eh/α predicted -0.6750344E-03 ( -10.53%) displ. norm : 0.5649438 α lambda -0.7092322E-03 maximum displ.: 0.2011322 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -211.1589686 -0.211159E+03 0.114E-01 0.05 0.0 T 2 -211.1473347 0.116339E-01 0.371E-01 0.02 1.0 T 3 -211.1563591 -0.902441E-02 0.162E-01 0.05 1.0 T 4 -211.1573449 -0.985823E-03 0.112E-01 0.05 1.0 T 5 -211.1588389 -0.149394E-02 0.764E-02 0.03 1.0 T 6 -211.1593273 -0.488478E-03 0.384E-02 0.04 1.0 T 7 -211.1593726 -0.452164E-04 0.199E-02 0.04 1.0 T 8 -211.1594148 -0.422075E-04 0.809E-03 0.04 1.1 T 9 -211.1594197 -0.496744E-05 0.364E-03 0.04 2.5 T 10 -211.1594207 -0.956561E-06 0.144E-03 0.04 6.3 T 11 -211.1594207 -0.543100E-07 0.142E-03 0.04 6.3 T 12 -211.1594211 -0.304366E-06 0.340E-04 0.04 26.5 T 13 -211.1594211 -0.966546E-08 0.173E-04 0.04 52.2 T SCC iter. ... 0 min, 0.262 sec gradient ... 0 min, 0.082 sec * total energy : -208.3693635 Eh change -0.5577179E-03 Eh gradient norm : 0.0073268 Eh/α predicted -0.4678235E-03 ( -16.12%) displ. norm : 0.5360188 α lambda -0.6080559E-03 maximum displ.: 0.1964771 α in ANC's #9, #12, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -211.1587889 -0.211159E+03 0.137E-01 0.05 0.0 T 2 -211.1466623 0.121266E-01 0.413E-01 0.02 1.0 T 3 -211.1532893 -0.662693E-02 0.217E-01 0.06 1.0 T 4 -211.1561879 -0.289864E-02 0.137E-01 0.06 1.0 T 5 -211.1590207 -0.283276E-02 0.604E-02 0.04 1.0 T 6 -211.1590899 -0.692434E-04 0.514E-02 0.05 1.0 T 7 -211.1592470 -0.157069E-03 0.231E-02 0.04 1.0 T 8 -211.1592982 -0.512095E-04 0.900E-03 0.04 1.0 T 9 -211.1593060 -0.778101E-05 0.375E-03 0.04 2.4 T 10 -211.1593072 -0.123301E-05 0.170E-03 0.04 5.3 T 11 -211.1593075 -0.236493E-06 0.120E-03 0.04 7.5 T 12 -211.1593076 -0.195967E-06 0.426E-04 0.04 21.2 T 13 -211.1593077 -0.227777E-07 0.187E-04 0.04 48.2 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.081 sec * total energy : -208.3698441 Eh change -0.4806479E-03 Eh gradient norm : 0.0055843 Eh/α predicted -0.3913832E-03 ( -18.57%) displ. norm : 0.5307973 α lambda -0.5345790E-03 maximum displ.: 0.1996146 α in ANC's #12, #2, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -211.1582553 -0.211158E+03 0.138E-01 0.05 0.0 T 2 -211.1424698 0.157855E-01 0.476E-01 0.02 1.0 T 3 -211.1564039 -0.139341E-01 0.193E-01 0.05 1.0 T 4 -211.1585453 -0.214132E-02 0.476E-02 0.05 1.0 T 5 -211.1547332 0.381205E-02 0.152E-01 0.05 1.0 T 6 -211.1586650 -0.393182E-02 0.417E-02 0.05 1.0 T 7 -211.1587545 -0.894396E-04 0.119E-02 0.05 1.0 T 8 -211.1587611 -0.659659E-05 0.104E-02 0.05 1.0 T 9 -211.1587733 -0.122655E-04 0.285E-03 0.05 3.2 T 10 -211.1587736 -0.227575E-06 0.265E-03 0.05 3.4 T 11 -211.1587743 -0.780300E-06 0.108E-03 0.05 8.3 T 12 -211.1587745 -0.118417E-06 0.626E-04 0.05 14.4 T 13 -211.1587745 -0.552998E-07 0.165E-04 0.05 54.6 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.082 sec * total energy : -208.3702625 Eh change -0.4183776E-03 Eh gradient norm : 0.0059995 Eh/α predicted -0.3425979E-03 ( -18.11%) displ. norm : 0.5281337 α lambda -0.4882702E-03 maximum displ.: 0.2034421 α in ANC's #12, #2, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -211.1602297 -0.211160E+03 0.135E-01 0.05 0.0 T 2 -211.1495217 0.107080E-01 0.418E-01 0.01 1.0 T 3 -211.1555702 -0.604850E-02 0.220E-01 0.06 1.0 T 4 -211.1572644 -0.169422E-02 0.142E-01 0.07 1.0 T 5 -211.1603511 -0.308675E-02 0.431E-02 0.05 1.0 T 6 -211.1596981 0.653075E-03 0.720E-02 0.03 1.0 T 7 -211.1604858 -0.787741E-03 0.175E-02 0.05 1.0 T 8 -211.1605100 -0.242342E-04 0.933E-03 0.05 1.0 T 9 -211.1605230 -0.129650E-04 0.235E-03 0.05 3.8 T 10 -211.1605229 0.136633E-06 0.162E-03 0.05 5.6 T 11 -211.1605230 -0.165228E-06 0.886E-04 0.05 10.2 T 12 -211.1605231 -0.489392E-07 0.487E-04 0.05 18.5 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.082 sec * total energy : -208.3706188 Eh change -0.3562989E-03 Eh gradient norm : 0.0073428 Eh/α predicted -0.3122313E-03 ( -12.37%) displ. norm : 0.5326824 α lambda -0.4487396E-03 maximum displ.: 0.2069578 α in ANC's #12, #2, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -211.1565414 -0.211157E+03 0.112E-01 0.06 0.0 T 2 -211.1405041 0.160374E-01 0.453E-01 0.03 1.0 T 3 -211.1553642 -0.148602E-01 0.171E-01 0.06 1.0 T 4 -211.1567268 -0.136257E-02 0.442E-02 0.06 1.0 T 5 -211.1532199 0.350693E-02 0.145E-01 0.05 1.0 T 6 -211.1561420 -0.292216E-02 0.698E-02 0.05 1.0 T 7 -211.1568654 -0.723411E-03 0.417E-03 0.05 2.2 T 8 -211.1568649 0.569629E-06 0.485E-03 0.05 1.9 T 9 -211.1568663 -0.140372E-05 0.176E-03 0.05 5.1 T 10 -211.1568661 0.187231E-06 0.186E-03 0.05 4.8 T 11 -211.1568664 -0.329493E-06 0.584E-04 0.05 15.4 T 12 -211.1568664 0.149481E-08 0.413E-04 0.05 21.8 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.082 sec * total energy : -208.3709055 Eh change -0.2867268E-03 Eh gradient norm : 0.0078548 Eh/α predicted -0.2880361E-03 ( 0.46%) displ. norm : 0.4121179 α lambda -0.3829538E-03 maximum displ.: 0.1732705 α in ANC's #4, #12, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -211.1604099 -0.211160E+03 0.788E-02 0.06 0.0 T 2 -211.1491086 0.113013E-01 0.368E-01 0.01 1.0 T 3 -211.1600726 -0.109640E-01 0.944E-02 0.06 1.0 T 4 -211.1605460 -0.473438E-03 0.364E-02 0.06 1.0 T 5 -211.1574270 0.311904E-02 0.137E-01 0.06 1.0 T 6 -211.1604105 -0.298347E-02 0.385E-02 0.05 1.0 T 7 -211.1606288 -0.218362E-03 0.503E-03 0.05 1.8 T 8 -211.1606310 -0.217577E-05 0.285E-03 0.05 3.2 T 9 -211.1606313 -0.343990E-06 0.134E-03 0.05 6.7 T 10 -211.1606311 0.228121E-06 0.163E-03 0.05 5.5 T 11 -211.1606314 -0.303768E-06 0.499E-04 0.05 18.1 T 12 -211.1606314 -0.259408E-08 0.367E-04 0.05 24.5 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.082 sec * total energy : -208.3711803 Eh change -0.2747397E-03 Eh gradient norm : 0.0051096 Eh/α predicted -0.2240008E-03 ( -18.47%) displ. norm : 0.3818276 α lambda -0.2887439E-03 maximum displ.: 0.1678174 α in ANC's #4, #12, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -211.1609787 -0.211161E+03 0.554E-02 0.06 0.0 T 2 -211.1546296 0.634909E-02 0.268E-01 0.01 1.0 T 3 -211.1609425 -0.631287E-02 0.525E-02 0.06 1.0 T 4 -211.1607949 0.147628E-03 0.489E-02 0.06 1.0 T 5 -211.1592452 0.154964E-02 0.106E-01 0.06 1.0 T 6 -211.1609965 -0.175125E-02 0.275E-02 0.05 1.0 T 7 -211.1611013 -0.104876E-03 0.562E-03 0.06 1.6 T 8 -211.1611055 -0.412743E-05 0.144E-03 0.05 6.3 T 9 -211.1611055 -0.835298E-07 0.939E-04 0.05 9.6 T 10 -211.1611056 -0.133959E-07 0.743E-04 0.05 12.1 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.082 sec * total energy : -208.3714090 Eh change -0.2287288E-03 Eh gradient norm : 0.0054915 Eh/α predicted -0.1654226E-03 ( -27.68%) displ. norm : 0.4592491 α lambda -0.3582389E-03 maximum displ.: 0.2249598 α in ANC's #4, #12, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -211.1634064 -0.211163E+03 0.705E-02 0.06 0.0 T 2 -211.1530864 0.103200E-01 0.345E-01 0.01 1.0 T 3 -211.1634034 -0.103170E-01 0.808E-02 0.06 1.0 T 4 -211.1635085 -0.105139E-03 0.382E-02 0.06 1.0 T 5 -211.1599833 0.352518E-02 0.144E-01 0.05 1.0 T 6 -211.1634389 -0.345556E-02 0.389E-02 0.05 1.0 T 7 -211.1636056 -0.166716E-03 0.921E-03 0.05 1.0 T 8 -211.1636070 -0.135209E-05 0.588E-03 0.06 1.5 T 9 -211.1636124 -0.541652E-05 0.123E-03 0.06 7.3 T 10 -211.1636125 -0.163248E-06 0.771E-04 0.06 11.7 T 11 -211.1636125 0.233491E-07 0.686E-04 0.06 13.1 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.082 sec * total energy : -208.3716421 Eh change -0.2331143E-03 Eh gradient norm : 0.0070006 Eh/α predicted -0.2169020E-03 ( -6.95%) displ. norm : 0.4684180 α lambda -0.3313509E-03 maximum displ.: 0.2226013 α in ANC's #4, #12, #10, ... * RMSD in coord.: 0.7305200 α energy gain -0.4359758E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9864457029502137E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010171 0.010261 0.010335 0.010379 0.010435 0.010483 0.010514 0.010563 0.010711 0.010937 Highest eigenvalues 2.180603 2.184079 2.213155 2.329802 2.341697 2.350274 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -211.1613591 -0.211161E+03 0.690E-02 0.06 0.0 T 2 -211.1508420 0.105171E-01 0.331E-01 0.02 1.0 T 3 -211.1614580 -0.106160E-01 0.784E-02 0.06 1.0 T 4 -211.1615383 -0.802829E-04 0.330E-02 0.06 1.0 T 5 -211.1587653 0.277302E-02 0.129E-01 0.05 1.0 T 6 -211.1615122 -0.274688E-02 0.277E-02 0.06 1.0 T 7 -211.1615921 -0.799583E-04 0.101E-02 0.06 1.0 T 8 -211.1615968 -0.464664E-05 0.518E-03 0.06 1.7 T 9 -211.1616002 -0.347769E-05 0.182E-03 0.06 5.0 T 10 -211.1616007 -0.463103E-06 0.708E-04 0.06 12.7 T 11 -211.1616007 -0.159463E-07 0.581E-04 0.06 15.5 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.081 sec * total energy : -208.3718535 Eh change -0.2113774E-03 Eh gradient norm : 0.0069905 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0746826 α lambda -0.1466097E-03 maximum displ.: 0.0286331 α in ANC's #3, #9, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -211.1628498 -0.211163E+03 0.206E-02 0.06 0.0 T 2 -211.1588557 0.399406E-02 0.151E-01 0.07 1.0 T 3 -211.1628725 -0.401675E-02 0.138E-02 0.05 1.0 T 4 -211.1628801 -0.763922E-05 0.110E-02 0.06 1.0 T 5 -211.1628276 0.524729E-04 0.286E-02 0.05 1.0 T 6 -211.1628922 -0.645931E-04 0.467E-03 0.06 1.9 T 7 -211.1628947 -0.241845E-05 0.224E-03 0.06 4.0 T 8 -211.1628950 -0.342393E-06 0.974E-04 0.06 9.3 T 9 -211.1628951 -0.852926E-07 0.447E-04 0.06 20.2 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.082 sec * total energy : -208.3719704 Eh change -0.1169249E-03 Eh gradient norm : 0.0031062 Eh/α predicted -0.7476213E-04 ( -36.06%) displ. norm : 0.1831375 α lambda -0.1926691E-03 maximum displ.: 0.0779445 α in ANC's #3, #9, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -211.1635179 -0.211164E+03 0.429E-02 0.05 0.0 T 2 -211.1508589 0.126590E-01 0.274E-01 0.10 1.0 T 3 -211.1636142 -0.127553E-01 0.298E-02 0.05 1.0 T 4 -211.1636965 -0.822396E-04 0.216E-02 0.05 1.0 T 5 -211.1636491 0.473315E-04 0.295E-02 0.06 1.0 T 6 -211.1636904 -0.413021E-04 0.155E-02 0.05 1.0 T 7 -211.1637138 -0.233880E-04 0.471E-03 0.05 1.9 T 8 -211.1637152 -0.140626E-05 0.220E-03 0.05 4.1 T 9 -211.1637157 -0.472106E-06 0.834E-04 0.05 10.8 T 10 -211.1637158 -0.761729E-07 0.267E-04 0.05 33.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.082 sec * total energy : -208.3720974 Eh change -0.1269485E-03 Eh gradient norm : 0.0032919 Eh/α predicted -0.9956636E-04 ( -21.57%) displ. norm : 0.1620763 α lambda -0.9068206E-04 maximum displ.: 0.0782281 α in ANC's #3, #10, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -211.1634499 -0.211163E+03 0.286E-02 0.05 0.0 T 2 -211.1579705 0.547943E-02 0.179E-01 0.07 1.0 T 3 -211.1633114 -0.534092E-02 0.387E-02 0.05 1.0 T 4 -211.1635093 -0.197864E-03 0.128E-02 0.05 1.0 T 5 -211.1634089 0.100327E-03 0.368E-02 0.05 1.0 T 6 -211.1635107 -0.101769E-03 0.629E-03 0.05 1.4 T 7 -211.1635134 -0.266851E-05 0.225E-03 0.05 4.0 T 8 -211.1635131 0.264508E-06 0.195E-03 0.05 4.6 T 9 -211.1635136 -0.466228E-06 0.537E-04 0.05 16.8 T 10 -211.1635136 -0.335521E-07 0.163E-04 0.05 55.4 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.082 sec * total energy : -208.3721703 Eh change -0.7298542E-04 Eh gradient norm : 0.0043277 Eh/α predicted -0.4653233E-04 ( -36.24%) displ. norm : 0.2507744 α lambda -0.1299866E-03 maximum displ.: 0.1257128 α in ANC's #3, #10, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -211.1627703 -0.211163E+03 0.359E-02 0.05 0.0 T 2 -211.1581135 0.465686E-02 0.169E-01 0.07 1.0 T 3 -211.1618891 -0.377565E-02 0.775E-02 0.05 1.0 T 4 -211.1628209 -0.931750E-03 0.168E-02 0.05 1.0 T 5 -211.1627267 0.942086E-04 0.387E-02 0.05 1.0 T 6 -211.1628099 -0.832476E-04 0.141E-02 0.05 1.0 T 7 -211.1628242 -0.142598E-04 0.344E-03 0.05 2.6 T 8 -211.1628243 -0.109764E-06 0.245E-03 0.05 3.7 T 9 -211.1628249 -0.630785E-06 0.122E-03 0.05 7.4 T 10 -211.1628251 -0.178087E-06 0.248E-04 0.05 36.3 T 11 -211.1628251 0.366202E-08 0.280E-04 0.05 32.2 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.082 sec * total energy : -208.3722747 Eh change -0.1043470E-03 Eh gradient norm : 0.0037233 Eh/α predicted -0.6908090E-04 ( -33.80%) displ. norm : 0.3146642 α lambda -0.1425583E-03 maximum displ.: 0.1660352 α in ANC's #3, #10, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -211.1621273 -0.211162E+03 0.415E-02 0.05 0.0 T 2 -211.1606952 0.143210E-02 0.120E-01 0.05 1.0 T 3 -211.1594887 0.120649E-02 0.127E-01 0.05 1.0 T 4 -211.1620561 -0.256748E-02 0.334E-02 0.05 1.0 T 5 -211.1619154 0.140721E-03 0.518E-02 0.04 1.0 T 6 -211.1621458 -0.230330E-03 0.121E-02 0.05 1.0 T 7 -211.1621505 -0.475023E-05 0.356E-03 0.05 2.5 T 8 -211.1621510 -0.472485E-06 0.183E-03 0.05 4.9 T 9 -211.1621512 -0.255377E-06 0.703E-04 0.05 12.8 T 10 -211.1621513 -0.476815E-07 0.281E-04 0.05 32.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.082 sec * total energy : -208.3723858 Eh change -0.1111551E-03 Eh gradient norm : 0.0029106 Eh/α predicted -0.7834377E-04 ( -29.52%) displ. norm : 0.3173384 α lambda -0.1266952E-03 maximum displ.: 0.1740119 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -211.1618787 -0.211162E+03 0.351E-02 0.05 0.0 T 2 -211.1614075 0.471206E-03 0.786E-02 0.04 1.0 T 3 -211.1609494 0.458106E-03 0.796E-02 0.06 1.0 T 4 -211.1614443 -0.494954E-03 0.553E-02 0.05 1.0 T 5 -211.1617832 -0.338914E-03 0.386E-02 0.05 1.0 T 6 -211.1618763 -0.930586E-04 0.139E-02 0.05 1.0 T 7 -211.1618931 -0.167691E-04 0.223E-03 0.05 4.1 T 8 -211.1618931 -0.241886E-08 0.124E-03 0.05 7.3 T 9 -211.1618931 -0.621981E-08 0.966E-04 0.05 9.3 T 10 -211.1618931 -0.645870E-07 0.602E-04 0.05 15.0 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.082 sec * total energy : -208.3724877 Eh change -0.1018816E-03 Eh gradient norm : 0.0033535 Eh/α predicted -0.6972826E-04 ( -31.56%) displ. norm : 0.3319921 α lambda -0.1344670E-03 maximum displ.: 0.1892977 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -211.1621482 -0.211162E+03 0.406E-02 0.05 0.0 T 2 -211.1590558 0.309244E-02 0.172E-01 0.03 1.0 T 3 -211.1613873 -0.233152E-02 0.745E-02 0.05 1.0 T 4 -211.1614368 -0.494571E-04 0.729E-02 0.05 1.0 T 5 -211.1621844 -0.747683E-03 0.216E-02 0.05 1.0 T 6 -211.1621955 -0.111072E-04 0.136E-02 0.05 1.0 T 7 -211.1622025 -0.700359E-05 0.256E-03 0.05 3.5 T 8 -211.1622026 -0.925284E-07 0.193E-03 0.05 4.7 T 9 -211.1622029 -0.260063E-06 0.629E-04 0.05 14.3 T 10 -211.1622029 -0.456488E-07 0.304E-04 0.05 29.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.082 sec * total energy : -208.3725975 Eh change -0.1097771E-03 Eh gradient norm : 0.0038385 Eh/α predicted -0.7464470E-04 ( -32.00%) displ. norm : 0.3499240 α lambda -0.1436822E-03 maximum displ.: 0.2044513 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -211.1626764 -0.211163E+03 0.371E-02 0.05 0.0 T 2 -211.1591137 0.356267E-02 0.171E-01 0.03 1.0 T 3 -211.1624050 -0.329129E-02 0.509E-02 0.05 1.0 T 4 -211.1617476 0.657410E-03 0.825E-02 0.05 1.0 T 5 -211.1627164 -0.968877E-03 0.200E-02 0.05 1.0 T 6 -211.1627354 -0.189370E-04 0.112E-02 0.05 1.0 T 7 -211.1627381 -0.267761E-05 0.192E-03 0.05 4.7 T 8 -211.1627375 0.571325E-06 0.259E-03 0.05 3.5 T 9 -211.1627383 -0.850593E-06 0.673E-04 0.05 13.4 T 10 -211.1627384 -0.363784E-07 0.500E-04 0.05 18.0 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.082 sec * total energy : -208.3727144 Eh change -0.1168556E-03 Eh gradient norm : 0.0037619 Eh/α predicted -0.8064027E-04 ( -30.99%) displ. norm : 0.3760352 α lambda -0.1395745E-03 maximum displ.: 0.2240010 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -211.1627622 -0.211163E+03 0.423E-02 0.05 0.0 T 2 -211.1586551 0.410707E-02 0.214E-01 0.02 1.0 T 3 -211.1628328 -0.417769E-02 0.372E-02 0.05 1.0 T 4 -211.1628099 0.229079E-04 0.230E-02 0.05 1.0 T 5 -211.1611607 0.164916E-02 0.984E-02 0.06 1.0 T 6 -211.1628246 -0.166383E-02 0.163E-02 0.05 1.0 T 7 -211.1628449 -0.203173E-04 0.242E-03 0.05 3.7 T 8 -211.1628446 0.315289E-06 0.284E-03 0.05 3.2 T 9 -211.1628456 -0.102990E-05 0.670E-04 0.05 13.5 T 10 -211.1628456 -0.184254E-07 0.644E-04 0.05 14.0 T 11 -211.1628456 -0.287325E-07 0.365E-04 0.05 24.7 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.082 sec * total energy : -208.3728272 Eh change -0.1128641E-03 Eh gradient norm : 0.0032576 Eh/α predicted -0.7965982E-04 ( -29.42%) displ. norm : 0.3823263 α lambda -0.1266252E-03 maximum displ.: 0.2307121 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -211.1626454 -0.211163E+03 0.442E-02 0.05 0.0 T 2 -211.1577399 0.490543E-02 0.217E-01 0.02 1.0 T 3 -211.1625699 -0.482997E-02 0.509E-02 0.04 1.0 T 4 -211.1617340 0.835936E-03 0.792E-02 0.05 1.0 T 5 -211.1625944 -0.860398E-03 0.328E-02 0.04 1.0 T 6 -211.1627351 -0.140697E-03 0.134E-02 0.05 1.0 T 7 -211.1627371 -0.202767E-05 0.277E-03 0.05 3.3 T 8 -211.1627372 -0.121807E-06 0.268E-03 0.05 3.4 T 9 -211.1627381 -0.831895E-06 0.746E-04 0.05 12.1 T 10 -211.1627381 -0.304368E-07 0.498E-04 0.05 18.1 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.082 sec * total energy : -208.3729312 Eh change -0.1040013E-03 Eh gradient norm : 0.0027516 Eh/α predicted -0.7257045E-04 ( -30.22%) displ. norm : 0.4019699 α lambda -0.1267674E-03 maximum displ.: 0.2451799 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -211.1625123 -0.211163E+03 0.526E-02 0.05 0.0 T 2 -211.1549119 0.760045E-02 0.251E-01 0.04 1.0 T 3 -211.1618619 -0.695006E-02 0.812E-02 0.04 1.0 T 4 -211.1615186 0.343352E-03 0.884E-02 0.06 1.0 T 5 -211.1626205 -0.110189E-02 0.218E-02 0.04 1.0 T 6 -211.1626478 -0.273321E-04 0.150E-02 0.05 1.0 T 7 -211.1626496 -0.174802E-05 0.293E-03 0.05 3.1 T 8 -211.1626494 0.169995E-06 0.305E-03 0.05 3.0 T 9 -211.1626504 -0.103628E-05 0.652E-04 0.05 13.8 T 10 -211.1626504 0.974001E-08 0.575E-04 0.05 15.7 T 11 -211.1626505 -0.269173E-07 0.301E-04 0.05 29.9 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.082 sec * total energy : -208.3730362 Eh change -0.1049215E-03 Eh gradient norm : 0.0028581 Eh/α predicted -0.7362590E-04 ( -29.83%) displ. norm : 0.4312347 α lambda -0.1321851E-03 maximum displ.: 0.2650310 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -211.1625456 -0.211163E+03 0.611E-02 0.04 0.0 T 2 -211.1526070 0.993858E-02 0.269E-01 0.05 1.0 T 3 -211.1605519 -0.794496E-02 0.121E-01 0.05 1.0 T 4 -211.1620467 -0.149479E-02 0.750E-02 0.05 1.0 T 5 -211.1627129 -0.666171E-03 0.242E-02 0.04 1.0 T 6 -211.1627168 -0.388908E-05 0.170E-02 0.04 1.0 T 7 -211.1627242 -0.741203E-05 0.377E-03 0.04 2.4 T 8 -211.1627243 -0.558350E-07 0.381E-03 0.04 2.4 T 9 -211.1627259 -0.161280E-05 0.786E-04 0.04 11.5 T 10 -211.1627259 0.228403E-08 0.679E-04 0.04 13.3 T 11 -211.1627259 -0.414822E-07 0.367E-04 0.04 24.6 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.082 sec * total energy : -208.3731439 Eh change -0.1077826E-03 Eh gradient norm : 0.0034360 Eh/α predicted -0.7838659E-04 ( -27.27%) displ. norm : 0.4437432 α lambda -0.1282072E-03 maximum displ.: 0.2746752 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -211.1626524 -0.211163E+03 0.649E-02 0.04 0.0 T 2 -211.1525169 0.101354E-01 0.269E-01 0.06 1.0 T 3 -211.1587329 -0.621597E-02 0.160E-01 0.05 1.0 T 4 -211.1625478 -0.381493E-02 0.511E-02 0.05 1.0 T 5 -211.1627333 -0.185528E-03 0.400E-02 0.04 1.0 T 6 -211.1627754 -0.420916E-04 0.230E-02 0.04 1.0 T 7 -211.1628129 -0.374978E-04 0.485E-03 0.04 1.9 T 8 -211.1628153 -0.237049E-05 0.257E-03 0.04 3.5 T 9 -211.1628157 -0.413657E-06 0.986E-04 0.04 9.1 T 10 -211.1628158 -0.517744E-07 0.590E-04 0.04 15.3 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.081 sec * total energy : -208.3732450 Eh change -0.1010355E-03 Eh gradient norm : 0.0037965 Eh/α predicted -0.7673032E-04 ( -24.06%) displ. norm : 0.4078776 α lambda -0.1141128E-03 maximum displ.: 0.2544298 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -211.1633591 -0.211163E+03 0.594E-02 0.04 0.0 T 2 -211.1561276 0.723150E-02 0.228E-01 0.07 1.0 T 3 -211.1581402 -0.201267E-02 0.179E-01 0.05 1.0 T 4 -211.1634062 -0.526596E-02 0.246E-02 0.05 1.0 T 5 -211.1633838 0.224079E-04 0.386E-02 0.04 1.0 T 6 -211.1634089 -0.250733E-04 0.249E-02 0.04 1.0 T 7 -211.1634505 -0.416260E-04 0.337E-03 0.04 2.7 T 8 -211.1634514 -0.925107E-06 0.168E-03 0.04 5.4 T 9 -211.1634514 0.232470E-07 0.920E-04 0.04 9.8 T 10 -211.1634514 -0.578604E-07 0.396E-04 0.04 22.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.082 sec * total energy : -208.3733338 Eh change -0.8883765E-04 Eh gradient norm : 0.0033025 Eh/α predicted -0.6654891E-04 ( -25.09%) displ. norm : 0.4172879 α lambda -0.1084332E-03 maximum displ.: 0.2616262 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -211.1628037 -0.211163E+03 0.568E-02 0.04 0.0 T 2 -211.1585739 0.422973E-02 0.185E-01 0.07 1.0 T 3 -211.1565867 0.198724E-02 0.192E-01 0.06 1.0 T 4 -211.1627866 -0.619991E-02 0.319E-02 0.04 1.0 T 5 -211.1626912 0.954056E-04 0.522E-02 0.05 1.0 T 6 -211.1628517 -0.160495E-03 0.140E-02 0.04 1.0 T 7 -211.1628562 -0.448423E-05 0.247E-03 0.04 3.6 T 8 -211.1628563 -0.150540E-06 0.149E-03 0.04 6.0 T 9 -211.1628563 0.659611E-08 0.896E-04 0.04 10.1 T 10 -211.1628564 -0.515990E-07 0.344E-04 0.04 26.2 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.081 sec * total energy : -208.3734165 Eh change -0.8272063E-04 Eh gradient norm : 0.0033826 Eh/α predicted -0.6366294E-04 ( -23.04%) displ. norm : 0.3676972 α lambda -0.1326580E-03 maximum displ.: 0.2206231 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -211.1666599 -0.211167E+03 0.572E-02 0.04 0.0 T 2 -211.1640732 0.258676E-02 0.164E-01 0.06 1.0 T 3 -211.1623037 0.176942E-02 0.163E-01 0.05 1.0 T 4 -211.1659499 -0.364617E-02 0.853E-02 0.05 1.0 T 5 -211.1667200 -0.770136E-03 0.239E-02 0.04 1.0 T 6 -211.1666918 0.281936E-04 0.244E-02 0.04 1.0 T 7 -211.1667316 -0.397272E-04 0.301E-03 0.04 3.0 T 8 -211.1667311 0.452233E-06 0.275E-03 0.04 3.3 T 9 -211.1667318 -0.648814E-06 0.765E-04 0.04 11.8 T 10 -211.1667318 -0.341709E-07 0.587E-04 0.04 15.4 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.082 sec * total energy : -208.3734775 Eh change -0.6094400E-04 Eh gradient norm : 0.0047547 Eh/α predicted -0.7529836E-04 ( 23.55%) displ. norm : 0.4125542 α lambda -0.1279171E-03 maximum displ.: 0.2569171 α in ANC's #3, #2, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -211.1624979 -0.211162E+03 0.473E-02 0.04 0.0 T 2 -211.1620665 0.431421E-03 0.921E-02 0.05 1.0 T 3 -211.1596547 0.241173E-02 0.129E-01 0.05 1.0 T 4 -211.1623706 -0.271585E-02 0.337E-02 0.05 1.0 T 5 -211.1624909 -0.120295E-03 0.228E-02 0.04 1.0 T 6 -211.1624867 0.420683E-05 0.185E-02 0.05 1.0 T 7 -211.1625098 -0.231478E-04 0.232E-03 0.04 3.9 T 8 -211.1625098 0.605921E-07 0.179E-03 0.04 5.0 T 9 -211.1625100 -0.245579E-06 0.621E-04 0.04 14.5 T 10 -211.1625100 -0.683571E-08 0.420E-04 0.04 21.5 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -208.3735451 Eh change -0.6758853E-04 Eh gradient norm : 0.0052789 Eh/α predicted -0.7484690E-04 ( 10.74%) displ. norm : 0.0935677 α lambda -0.7954052E-04 maximum displ.: 0.0355153 α in ANC's #4, #12, #13, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -211.1631310 -0.211163E+03 0.137E-02 0.05 0.0 T 2 -211.1626871 0.443863E-03 0.560E-02 0.04 1.0 T 3 -211.1630343 -0.347178E-03 0.259E-02 0.05 1.0 T 4 -211.1631090 -0.746745E-04 0.180E-02 0.04 1.0 T 5 -211.1631307 -0.217135E-04 0.844E-03 0.04 1.1 T 6 -211.1631328 -0.209363E-05 0.610E-03 0.05 1.5 T 7 -211.1631368 -0.401580E-05 0.138E-03 0.04 6.5 T 8 -211.1631369 -0.123373E-06 0.538E-04 0.04 16.8 T 9 -211.1631369 0.534783E-08 0.510E-04 0.04 17.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.081 sec * total energy : -208.3735949 Eh change -0.4981993E-04 Eh gradient norm : 0.0050417 Eh/α predicted -0.4012088E-04 ( -19.47%) displ. norm : 0.2776783 α lambda -0.1716813E-03 maximum displ.: 0.1280530 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -211.1644909 -0.211164E+03 0.359E-02 0.05 0.0 T 2 -211.1637289 0.761976E-03 0.118E-01 0.04 1.0 T 3 -211.1644043 -0.675314E-03 0.366E-02 0.05 1.0 T 4 -211.1638381 0.566143E-03 0.637E-02 0.05 1.0 T 5 -211.1642152 -0.377052E-03 0.456E-02 0.04 1.0 T 6 -211.1645029 -0.287764E-03 0.113E-02 0.05 1.0 T 7 -211.1645151 -0.121285E-04 0.244E-03 0.05 3.7 T 8 -211.1645148 0.218409E-06 0.150E-03 0.05 6.0 T 9 -211.1645148 0.157488E-07 0.155E-03 0.05 5.8 T 10 -211.1645152 -0.328218E-06 0.234E-04 0.05 38.6 T 11 -211.1645152 -0.295586E-11 0.229E-04 0.05 39.4 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.082 sec * total energy : -208.3736880 Eh change -0.9308676E-04 Eh gradient norm : 0.0039671 Eh/α predicted -0.9246145E-04 ( -0.67%) displ. norm : 0.2900154 α lambda -0.6478318E-04 maximum displ.: 0.1765378 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -211.1628735 -0.211163E+03 0.441E-02 0.05 0.0 T 2 -211.1564486 0.642489E-02 0.215E-01 0.06 1.0 T 3 -211.1615645 -0.511592E-02 0.953E-02 0.05 1.0 T 4 -211.1626900 -0.112553E-02 0.493E-02 0.05 1.0 T 5 -211.1629527 -0.262666E-03 0.179E-02 0.05 1.0 T 6 -211.1629544 -0.167941E-05 0.125E-02 0.05 1.0 T 7 -211.1629623 -0.795416E-05 0.198E-03 0.05 4.5 T 8 -211.1629626 -0.318213E-06 0.109E-03 0.05 8.2 T 9 -211.1629627 -0.324766E-07 0.424E-04 0.05 21.2 T 10 -211.1629627 -0.254570E-08 0.254E-04 0.05 35.5 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.082 sec * total energy : -208.3737353 Eh change -0.4728849E-04 Eh gradient norm : 0.0037829 Eh/α predicted -0.3511647E-04 ( -25.74%) displ. norm : 0.2667078 α lambda -0.9070565E-04 maximum displ.: 0.1415570 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -211.1637258 -0.211164E+03 0.553E-02 0.05 0.0 T 2 -211.1526661 0.110597E-01 0.289E-01 0.05 1.0 T 3 -211.1628784 -0.102122E-01 0.860E-02 0.05 1.0 T 4 -211.1633121 -0.433775E-03 0.692E-02 0.05 1.0 T 5 -211.1639400 -0.627869E-03 0.135E-02 0.05 1.0 T 6 -211.1639380 0.195585E-05 0.118E-02 0.05 1.0 T 7 -211.1639395 -0.142226E-05 0.418E-03 0.05 2.2 T 8 -211.1639409 -0.143113E-05 0.269E-03 0.05 3.3 T 9 -211.1639418 -0.888125E-06 0.577E-04 0.05 15.6 T 10 -211.1639418 0.627637E-08 0.416E-04 0.05 21.7 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.082 sec * total energy : -208.3737981 Eh change -0.6288376E-04 Eh gradient norm : 0.0031285 Eh/α predicted -0.4858026E-04 ( -22.75%) displ. norm : 0.4198786 α lambda -0.8112393E-04 maximum displ.: 0.2429387 α in ANC's #3, #2, #12, ... * RMSD in coord.: 0.5460807 α energy gain -0.2156027E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9919979426486855E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010062 0.010167 0.010274 0.010343 0.010357 0.010426 0.010458 0.010496 0.010541 0.010657 0.010888 Highest eigenvalues 2.183194 2.183805 2.212125 2.332038 2.346661 2.350932 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -211.1623064 -0.211162E+03 0.706E-02 0.05 0.0 T 2 -211.1524779 0.982854E-02 0.286E-01 0.06 1.0 T 3 -211.1577650 -0.528717E-02 0.171E-01 0.06 1.0 T 4 -211.1618527 -0.408769E-02 0.711E-02 0.06 1.0 T 5 -211.1624577 -0.605017E-03 0.260E-02 0.05 1.0 T 6 -211.1624600 -0.223278E-05 0.196E-02 0.05 1.0 T 7 -211.1624827 -0.227185E-04 0.492E-03 0.05 1.8 T 8 -211.1624857 -0.298549E-05 0.238E-03 0.05 3.8 T 9 -211.1624862 -0.501346E-06 0.641E-04 0.05 14.1 T 10 -211.1624862 0.219144E-07 0.561E-04 0.05 16.1 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.082 sec * total energy : -208.3738407 Eh change -0.4255168E-04 Eh gradient norm : 0.0045174 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0411504 α lambda -0.6011741E-04 maximum displ.: 0.0160150 α in ANC's #12, #4, #32, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -211.1646750 -0.211165E+03 0.113E-02 0.05 0.0 T 2 -211.1634890 0.118600E-02 0.852E-02 0.05 1.0 T 3 -211.1646456 -0.115660E-02 0.177E-02 0.05 1.0 T 4 -211.1646834 -0.378054E-04 0.849E-03 0.05 1.1 T 5 -211.1646830 0.435766E-06 0.671E-03 0.05 1.3 T 6 -211.1646879 -0.494709E-05 0.170E-03 0.05 5.3 T 7 -211.1646879 0.655326E-07 0.145E-03 0.05 6.2 T 8 -211.1646881 -0.234041E-06 0.319E-04 0.05 28.2 T 9 -211.1646881 -0.953511E-08 0.151E-04 0.05 59.9 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.082 sec * total energy : -208.3738858 Eh change -0.4509689E-04 Eh gradient norm : 0.0016446 Eh/α predicted -0.3022847E-04 ( -32.97%) displ. norm : 0.1380827 α lambda -0.5974263E-04 maximum displ.: 0.0573619 α in ANC's #12, #4, #32, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -211.1673167 -0.211167E+03 0.250E-02 0.05 0.0 T 2 -211.1634427 0.387400E-02 0.155E-01 0.06 1.0 T 3 -211.1670788 -0.363611E-02 0.450E-02 0.05 1.0 T 4 -211.1673427 -0.263896E-03 0.210E-02 0.05 1.0 T 5 -211.1673431 -0.365498E-06 0.153E-02 0.05 1.0 T 6 -211.1673658 -0.226893E-04 0.545E-03 0.05 1.7 T 7 -211.1673668 -0.990008E-06 0.319E-03 0.05 2.8 T 8 -211.1673679 -0.117254E-05 0.572E-04 0.05 15.8 T 9 -211.1673679 -0.143832E-07 0.405E-04 0.05 22.3 T 10 -211.1673679 0.563006E-09 0.275E-04 0.05 32.8 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.081 sec * total energy : -208.3739415 Eh change -0.5571396E-04 Eh gradient norm : 0.0032296 Eh/α predicted -0.3012487E-04 ( -45.93%) displ. norm : 0.1205919 α lambda -0.5262091E-04 maximum displ.: 0.0478200 α in ANC's #12, #4, #32, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -211.1671031 -0.211167E+03 0.168E-02 0.05 0.0 T 2 -211.1660469 0.105621E-02 0.845E-02 0.05 1.0 T 3 -211.1669758 -0.928836E-03 0.311E-02 0.05 1.0 T 4 -211.1670940 -0.118212E-03 0.170E-02 0.05 1.0 T 5 -211.1671057 -0.117081E-04 0.120E-02 0.05 1.0 T 6 -211.1671157 -0.997851E-05 0.439E-03 0.05 2.1 T 7 -211.1671171 -0.144338E-05 0.152E-03 0.05 5.9 T 8 -211.1671174 -0.258534E-06 0.470E-04 0.05 19.2 T 9 -211.1671174 0.347177E-08 0.287E-04 0.05 31.4 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.082 sec * total energy : -208.3739902 Eh change -0.4866849E-04 Eh gradient norm : 0.0031621 Eh/α predicted -0.2685777E-04 ( -44.81%) displ. norm : 0.5426843 α lambda -0.2224396E-03 maximum displ.: 0.2075320 α in ANC's #12, #32, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -211.1619085 -0.211162E+03 0.674E-02 0.05 0.0 T 2 -211.1549665 0.694199E-02 0.217E-01 0.06 1.0 T 3 -211.1594801 -0.451360E-02 0.129E-01 0.06 1.0 T 4 -211.1610640 -0.158387E-02 0.110E-01 0.04 1.0 T 5 -211.1619268 -0.862796E-03 0.492E-02 0.05 1.0 T 6 -211.1619948 -0.680287E-04 0.183E-02 0.05 1.0 T 7 -211.1620141 -0.192903E-04 0.994E-03 0.05 1.0 T 8 -211.1620242 -0.101100E-04 0.274E-03 0.05 3.3 T 9 -211.1620246 -0.348265E-06 0.132E-03 0.05 6.8 T 10 -211.1620246 -0.243455E-07 0.117E-03 0.05 7.7 T 11 -211.1620247 -0.118571E-06 0.351E-04 0.05 25.7 T 12 -211.1620247 -0.277851E-09 0.219E-04 0.05 41.1 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.082 sec * total energy : -208.3740329 Eh change -0.4276142E-04 Eh gradient norm : 0.0086924 Eh/α predicted -0.1440019E-03 ( 236.76%) displ. norm : 0.2154723 α lambda -0.1851592E-03 maximum displ.: 0.0788292 α in ANC's #12, #32, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -211.1649763 -0.211165E+03 0.325E-02 0.05 0.0 T 2 -211.1616155 0.336077E-02 0.150E-01 0.05 1.0 T 3 -211.1648651 -0.324958E-02 0.359E-02 0.05 1.0 T 4 -211.1645066 0.358561E-03 0.667E-02 0.05 1.0 T 5 -211.1649323 -0.425727E-03 0.276E-02 0.05 1.0 T 6 -211.1650184 -0.861541E-04 0.985E-03 0.05 1.0 T 7 -211.1650245 -0.602657E-05 0.366E-03 0.05 2.5 T 8 -211.1650258 -0.132372E-05 0.873E-04 0.05 10.3 T 9 -211.1650258 -0.272071E-07 0.672E-04 0.05 13.4 T 10 -211.1650258 -0.278754E-07 0.360E-04 0.05 25.1 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.082 sec * total energy : -208.3741014 Eh change -0.6849384E-04 Eh gradient norm : 0.0021657 Eh/α predicted -0.9688072E-04 ( 41.44%) displ. norm : 0.0977273 α lambda -0.3150743E-04 maximum displ.: 0.0356562 α in ANC's #12, #18, #8, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -211.1646161 -0.211165E+03 0.116E-02 0.05 0.0 T 2 -211.1643399 0.276214E-03 0.443E-02 0.05 1.0 T 3 -211.1645536 -0.213742E-03 0.207E-02 0.05 1.0 T 4 -211.1645858 -0.321840E-04 0.179E-02 0.05 1.0 T 5 -211.1646177 -0.318509E-04 0.982E-03 0.05 1.0 T 6 -211.1646189 -0.120224E-05 0.215E-03 0.05 4.2 T 7 -211.1646192 -0.380477E-06 0.667E-04 0.05 13.5 T 8 -211.1646193 -0.385765E-07 0.214E-04 0.05 42.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.082 sec * total energy : -208.3741304 Eh change -0.2894439E-04 Eh gradient norm : 0.0019973 Eh/α predicted -0.1601991E-04 ( -44.65%) displ. norm : 0.6151688 α lambda -0.1258895E-03 maximum displ.: 0.2127483 α in ANC's #12, #8, #18, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -211.1600558 -0.211160E+03 0.756E-02 0.05 0.0 T 2 -211.1520230 0.803281E-02 0.261E-01 0.05 1.0 T 3 -211.1580733 -0.605025E-02 0.120E-01 0.05 1.0 T 4 -211.1577272 0.346026E-03 0.134E-01 0.06 1.0 T 5 -211.1600283 -0.230112E-02 0.647E-02 0.05 1.0 T 6 -211.1601579 -0.129550E-03 0.191E-02 0.05 1.0 T 7 -211.1601930 -0.351055E-04 0.694E-03 0.05 1.3 T 8 -211.1601995 -0.648288E-05 0.276E-03 0.05 3.3 T 9 -211.1602005 -0.971186E-06 0.116E-03 0.05 7.8 T 10 -211.1602005 -0.692711E-07 0.780E-04 0.05 11.6 T 11 -211.1602006 -0.296355E-07 0.489E-04 0.05 18.4 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.082 sec * total energy : -208.3741307 Eh change -0.2975283E-06 Eh gradient norm : 0.0097355 Eh/α predicted -0.7354376E-04 (*******%) displ. norm : 0.1655598 α lambda -0.1769242E-03 maximum displ.: 0.0600652 α in ANC's #12, #32, #18, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -211.1636016 -0.211164E+03 0.211E-02 0.05 0.0 T 2 -211.1635905 0.111307E-04 0.193E-02 0.05 1.0 T 3 -211.1632460 0.344525E-03 0.485E-02 0.05 1.0 T 4 -211.1633282 -0.822536E-04 0.432E-02 0.05 1.0 T 5 -211.1635398 -0.211513E-03 0.277E-02 0.05 1.0 T 6 -211.1636018 -0.620040E-04 0.523E-03 0.05 1.7 T 7 -211.1636035 -0.175281E-05 0.251E-03 0.05 3.6 T 8 -211.1636041 -0.595465E-06 0.523E-04 0.05 17.2 T 9 -211.1636041 0.467892E-08 0.466E-04 0.05 19.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.082 sec * total energy : -208.3742251 Eh change -0.9439214E-04 Eh gradient norm : 0.0034542 Eh/α predicted -0.9088710E-04 ( -3.71%) displ. norm : 0.0424034 α lambda -0.2536814E-04 maximum displ.: 0.0185951 α in ANC's #8, #5, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -211.1645349 -0.211165E+03 0.766E-03 0.05 0.0 T 2 -211.1643092 0.225667E-03 0.393E-02 0.05 1.0 T 3 -211.1644926 -0.183370E-03 0.168E-02 0.05 1.0 T 4 -211.1645323 -0.396991E-04 0.794E-03 0.05 1.1 T 5 -211.1645374 -0.510756E-05 0.490E-03 0.05 1.8 T 6 -211.1645372 0.197711E-06 0.199E-03 0.05 4.5 T 7 -211.1645376 -0.404644E-06 0.894E-04 0.05 10.1 T 8 -211.1645376 -0.624601E-07 0.311E-04 0.05 29.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.081 sec * total energy : -208.3742463 Eh change -0.2122101E-04 Eh gradient norm : 0.0022007 Eh/α predicted -0.1270803E-04 ( -40.12%) displ. norm : 0.1856520 α lambda -0.6358799E-04 maximum displ.: 0.0777848 α in ANC's #8, #5, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -211.1662219 -0.211166E+03 0.267E-02 0.05 0.0 T 2 -211.1624108 0.381112E-02 0.152E-01 0.05 1.0 T 3 -211.1659863 -0.357559E-02 0.430E-02 0.05 1.0 T 4 -211.1661541 -0.167735E-03 0.366E-02 0.05 1.0 T 5 -211.1662538 -0.997024E-04 0.154E-02 0.05 1.0 T 6 -211.1662553 -0.155175E-05 0.816E-03 0.05 1.1 T 7 -211.1662628 -0.743653E-05 0.164E-03 0.05 5.5 T 8 -211.1662629 -0.115353E-06 0.709E-04 0.05 12.7 T 9 -211.1662629 -0.328444E-07 0.384E-04 0.05 23.5 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.082 sec * total energy : -208.3742905 Eh change -0.4426607E-04 Eh gradient norm : 0.0014571 Eh/α predicted -0.3292264E-04 ( -25.63%) displ. norm : 0.4074922 α lambda -0.4946144E-04 maximum displ.: 0.1619038 α in ANC's #8, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -211.1651936 -0.211165E+03 0.501E-02 0.05 0.0 T 2 -211.1576732 0.752040E-02 0.218E-01 0.06 1.0 T 3 -211.1638815 -0.620836E-02 0.951E-02 0.06 1.0 T 4 -211.1649059 -0.102434E-02 0.687E-02 0.04 1.0 T 5 -211.1652713 -0.365434E-03 0.353E-02 0.05 1.0 T 6 -211.1652647 0.664569E-05 0.139E-02 0.05 1.0 T 7 -211.1652880 -0.233028E-04 0.214E-03 0.05 4.2 T 8 -211.1652881 -0.941490E-07 0.787E-04 0.05 11.5 T 9 -211.1652881 -0.223310E-07 0.506E-04 0.05 17.8 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.082 sec * total energy : -208.3743381 Eh change -0.4753474E-04 Eh gradient norm : 0.0024282 Eh/α predicted -0.2656097E-04 ( -44.12%) displ. norm : 0.1678788 α lambda -0.2659700E-04 maximum displ.: 0.0708699 α in ANC's #8, #2, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -211.1646007 -0.211165E+03 0.188E-02 0.05 0.0 T 2 -211.1642750 0.325688E-03 0.468E-02 0.05 1.0 T 3 -211.1642796 -0.460805E-05 0.447E-02 0.05 1.0 T 4 -211.1644725 -0.192941E-03 0.338E-02 0.05 1.0 T 5 -211.1645999 -0.127385E-03 0.162E-02 0.05 1.0 T 6 -211.1646016 -0.171349E-05 0.628E-03 0.05 1.4 T 7 -211.1646063 -0.472276E-05 0.101E-03 0.05 8.9 T 8 -211.1646064 -0.961623E-07 0.346E-04 0.05 26.0 T 9 -211.1646064 0.605056E-08 0.359E-04 0.05 25.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -208.3743579 Eh change -0.1979923E-04 Eh gradient norm : 0.0022210 Eh/α predicted -0.1367476E-04 ( -30.93%) displ. norm : 0.1741172 α lambda -0.3440231E-04 maximum displ.: 0.0774730 α in ANC's #8, #2, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -211.1644455 -0.211164E+03 0.223E-02 0.05 0.0 T 2 -211.1640582 0.387275E-03 0.630E-02 0.05 1.0 T 3 -211.1642003 -0.142090E-03 0.406E-02 0.05 1.0 T 4 -211.1642167 -0.163494E-04 0.406E-02 0.05 1.0 T 5 -211.1644502 -0.233540E-03 0.160E-02 0.05 1.0 T 6 -211.1644576 -0.742494E-05 0.456E-03 0.05 2.0 T 7 -211.1644597 -0.208122E-05 0.109E-03 0.05 8.3 T 8 -211.1644598 -0.939995E-07 0.440E-04 0.05 20.5 T 9 -211.1644598 0.557691E-09 0.330E-04 0.05 27.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.082 sec * total energy : -208.3743825 Eh change -0.2465708E-04 Eh gradient norm : 0.0015681 Eh/α predicted -0.1772379E-04 ( -28.12%) displ. norm : 0.2847535 α lambda -0.2504150E-04 maximum displ.: 0.1249427 α in ANC's #8, #2, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -211.1639559 -0.211164E+03 0.403E-02 0.05 0.0 T 2 -211.1629989 0.956975E-03 0.115E-01 0.05 1.0 T 3 -211.1639414 -0.942483E-03 0.301E-02 0.05 1.0 T 4 -211.1625306 0.141074E-02 0.933E-02 0.05 1.0 T 5 -211.1638461 -0.131551E-02 0.375E-02 0.05 1.0 T 6 -211.1640085 -0.162401E-03 0.113E-02 0.05 1.0 T 7 -211.1640245 -0.159221E-04 0.363E-03 0.05 2.5 T 8 -211.1640254 -0.929722E-06 0.186E-03 0.05 4.8 T 9 -211.1640258 -0.399516E-06 0.568E-04 0.05 15.9 T 10 -211.1640258 -0.102609E-07 0.292E-04 0.05 30.9 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744058 Eh change -0.2322778E-04 Eh gradient norm : 0.0021731 Eh/α predicted -0.1297438E-04 ( -44.14%) displ. norm : 0.0771394 α lambda -0.2015835E-04 maximum displ.: 0.0322884 α in ANC's #2, #8, #23, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -211.1653185 -0.211165E+03 0.129E-02 0.05 0.0 T 2 -211.1651259 0.192633E-03 0.475E-02 0.05 1.0 T 3 -211.1652995 -0.173628E-03 0.149E-02 0.05 1.0 T 4 -211.1652195 0.799986E-04 0.254E-02 0.05 1.0 T 5 -211.1653225 -0.102981E-03 0.773E-03 0.05 1.2 T 6 -211.1653263 -0.374626E-05 0.276E-03 0.05 3.3 T 7 -211.1653267 -0.432005E-06 0.871E-04 0.05 10.4 T 8 -211.1653267 -0.134594E-08 0.313E-04 0.05 28.8 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.081 sec * total energy : -208.3744187 Eh change -0.1291237E-04 Eh gradient norm : 0.0016400 Eh/α predicted -0.1014121E-04 ( -21.46%) displ. norm : 0.3038557 α lambda -0.2705267E-04 maximum displ.: 0.1394305 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -211.1650161 -0.211165E+03 0.373E-02 0.05 0.0 T 2 -211.1637288 0.128725E-02 0.107E-01 0.06 1.0 T 3 -211.1641868 -0.457987E-03 0.736E-02 0.05 1.0 T 4 -211.1645407 -0.353873E-03 0.633E-02 0.05 1.0 T 5 -211.1650135 -0.472782E-03 0.273E-02 0.05 1.0 T 6 -211.1650471 -0.336751E-04 0.112E-02 0.05 1.0 T 7 -211.1650606 -0.134468E-04 0.176E-03 0.05 5.1 T 8 -211.1650607 -0.146482E-06 0.138E-03 0.05 6.5 T 9 -211.1650609 -0.153568E-06 0.516E-04 0.05 17.5 T 10 -211.1650609 0.136338E-07 0.431E-04 0.05 20.9 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744358 Eh change -0.1710888E-04 Eh gradient norm : 0.0015880 Eh/α predicted -0.1408059E-04 ( -17.70%) displ. norm : 0.0735854 α lambda -0.9510405E-05 maximum displ.: 0.0301675 α in ANC's #5, #8, #18, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -211.1658743 -0.211166E+03 0.177E-02 0.05 0.0 T 2 -211.1649490 0.925353E-03 0.986E-02 0.04 1.0 T 3 -211.1658404 -0.891404E-03 0.202E-02 0.05 1.0 T 4 -211.1657849 0.555226E-04 0.261E-02 0.05 1.0 T 5 -211.1658936 -0.108688E-03 0.691E-03 0.05 1.3 T 6 -211.1658965 -0.297778E-05 0.244E-03 0.05 3.7 T 7 -211.1658966 -0.111775E-06 0.993E-04 0.05 9.1 T 8 -211.1658966 -0.807196E-08 0.400E-04 0.05 22.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744449 Eh change -0.9141956E-05 Eh gradient norm : 0.0009327 Eh/α predicted -0.4770672E-05 ( -47.82%) displ. norm : 0.0551560 α lambda -0.8561413E-05 maximum displ.: 0.0193229 α in ANC's #2, #5, #18, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -211.1655016 -0.211166E+03 0.227E-02 0.05 0.0 T 2 -211.1639255 0.157607E-02 0.133E-01 0.04 1.0 T 3 -211.1654395 -0.151400E-02 0.265E-02 0.05 1.0 T 4 -211.1654157 0.238216E-04 0.275E-02 0.05 1.0 T 5 -211.1655381 -0.122339E-03 0.443E-03 0.05 2.0 T 6 -211.1655379 0.208541E-06 0.381E-03 0.05 2.4 T 7 -211.1655386 -0.720168E-06 0.886E-04 0.05 10.2 T 8 -211.1655385 0.603396E-07 0.718E-04 0.05 12.6 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744535 Eh change -0.8596304E-05 Eh gradient norm : 0.0007201 Eh/α predicted -0.4287963E-05 ( -50.12%) displ. norm : 0.0742000 α lambda -0.5013485E-05 maximum displ.: 0.0396137 α in ANC's #2, #12, #32, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -211.1654334 -0.211165E+03 0.124E-02 0.05 0.0 T 2 -211.1651835 0.249877E-03 0.540E-02 0.05 1.0 T 3 -211.1653852 -0.201755E-03 0.191E-02 0.05 1.0 T 4 -211.1653805 0.476755E-05 0.193E-02 0.05 1.0 T 5 -211.1654389 -0.584505E-04 0.513E-03 0.05 1.8 T 6 -211.1654388 0.140149E-06 0.368E-03 0.05 2.4 T 7 -211.1654401 -0.136066E-05 0.595E-04 0.05 15.1 T 8 -211.1654401 0.155883E-07 0.479E-04 0.05 18.8 T 9 -211.1654401 -0.261068E-07 0.192E-04 0.05 47.0 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744593 Eh change -0.5771390E-05 Eh gradient norm : 0.0006644 Eh/α predicted -0.2513107E-05 ( -56.46%) displ. norm : 0.0953580 α lambda -0.5637870E-05 maximum displ.: 0.0534582 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -211.1652688 -0.211165E+03 0.148E-02 0.05 0.0 T 2 -211.1647210 0.547730E-03 0.713E-02 0.05 1.0 T 3 -211.1651233 -0.402315E-03 0.308E-02 0.05 1.0 T 4 -211.1652433 -0.119943E-03 0.164E-02 0.05 1.0 T 5 -211.1652784 -0.350771E-04 0.658E-03 0.05 1.4 T 6 -211.1652793 -0.897541E-06 0.262E-03 0.05 3.4 T 7 -211.1652794 -0.101307E-06 0.693E-04 0.05 13.0 T 8 -211.1652794 -0.127592E-07 0.278E-04 0.05 32.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744655 Eh change -0.6215947E-05 Eh gradient norm : 0.0008050 Eh/α predicted -0.2834342E-05 ( -54.40%) displ. norm : 0.1094409 α lambda -0.6199520E-05 maximum displ.: 0.0641878 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -211.1651488 -0.211165E+03 0.133E-02 0.05 0.0 T 2 -211.1643035 0.845320E-03 0.729E-02 0.06 1.0 T 3 -211.1650809 -0.777356E-03 0.227E-02 0.05 1.0 T 4 -211.1651389 -0.580844E-04 0.146E-02 0.05 1.0 T 5 -211.1651547 -0.157546E-04 0.897E-03 0.05 1.0 T 6 -211.1651573 -0.262849E-05 0.226E-03 0.05 4.0 T 7 -211.1651575 -0.143111E-06 0.764E-04 0.05 11.8 T 8 -211.1651575 -0.214687E-07 0.241E-04 0.05 37.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744724 Eh change -0.6933889E-05 Eh gradient norm : 0.0008920 Eh/α predicted -0.3118206E-05 ( -55.03%) displ. norm : 0.1378275 α lambda -0.7576346E-05 maximum displ.: 0.0828235 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -211.1649934 -0.211165E+03 0.181E-02 0.05 0.0 T 2 -211.1623609 0.263250E-02 0.124E-01 0.07 1.0 T 3 -211.1649741 -0.261323E-02 0.187E-02 0.05 1.0 T 4 -211.1650150 -0.408615E-04 0.940E-03 0.05 1.0 T 5 -211.1649770 0.379611E-04 0.212E-02 0.05 1.0 T 6 -211.1650179 -0.408566E-04 0.329E-03 0.05 2.7 T 7 -211.1650186 -0.745038E-06 0.102E-03 0.05 8.9 T 8 -211.1650187 -0.196517E-07 0.475E-04 0.05 19.0 T 9 -211.1650187 -0.381675E-08 0.284E-04 0.05 31.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.081 sec * total energy : -208.3744805 Eh change -0.8085116E-05 Eh gradient norm : 0.0009625 Eh/α predicted -0.3822278E-05 ( -52.72%) displ. norm : 0.1300559 α lambda -0.6947784E-05 maximum displ.: 0.0807399 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -211.1650551 -0.211165E+03 0.199E-02 0.05 0.0 T 2 -211.1616234 0.343173E-02 0.143E-01 0.07 1.0 T 3 -211.1650156 -0.339219E-02 0.234E-02 0.05 1.0 T 4 -211.1650621 -0.465288E-04 0.186E-02 0.05 1.0 T 5 -211.1650895 -0.273916E-04 0.927E-03 0.05 1.0 T 6 -211.1650879 0.157307E-05 0.524E-03 0.05 1.7 T 7 -211.1650912 -0.321687E-05 0.117E-03 0.05 7.7 T 8 -211.1650912 -0.765645E-07 0.607E-04 0.05 14.9 T 9 -211.1650912 -0.155983E-07 0.331E-04 0.05 27.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744880 Eh change -0.7512422E-05 Eh gradient norm : 0.0009190 Eh/α predicted -0.3501610E-05 ( -53.39%) displ. norm : 0.1321807 α lambda -0.6727143E-05 maximum displ.: 0.0826787 α in ANC's #2, #5, #6, ... * RMSD in coord.: 0.2471962 α energy gain -0.6899045E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9944943713599042E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010172 0.010281 0.010345 0.010372 0.010439 0.010487 0.010503 0.010538 0.010665 0.010890 Highest eigenvalues 2.182658 2.183709 2.211740 2.333440 2.348286 2.351847 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -211.1651217 -0.211165E+03 0.200E-02 0.05 0.0 T 2 -211.1620751 0.304654E-02 0.135E-01 0.07 1.0 T 3 -211.1650459 -0.297078E-02 0.274E-02 0.05 1.0 T 4 -211.1651267 -0.807721E-04 0.180E-02 0.05 1.0 T 5 -211.1651501 -0.234292E-04 0.104E-02 0.05 1.0 T 6 -211.1651508 -0.681875E-06 0.504E-03 0.05 1.8 T 7 -211.1651532 -0.243997E-05 0.106E-03 0.05 8.5 T 8 -211.1651533 -0.369091E-07 0.574E-04 0.05 15.7 T 9 -211.1651533 -0.136536E-07 0.338E-04 0.05 26.7 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744954 Eh change -0.7380845E-05 Eh gradient norm : 0.0006510 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0202840 α lambda -0.4904226E-06 maximum displ.: 0.0078765 α in ANC's #12, #9, #2, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -211.1655185 -0.211166E+03 0.489E-03 0.05 0.0 T 2 -211.1654656 0.528464E-04 0.219E-02 0.05 1.0 T 3 -211.1655011 -0.354642E-04 0.108E-02 0.05 1.0 T 4 -211.1655166 -0.154560E-04 0.498E-03 0.05 1.8 T 5 -211.1655195 -0.289513E-05 0.247E-03 0.05 3.7 T 6 -211.1655196 -0.174393E-06 0.939E-04 0.05 9.6 T 7 -211.1655197 -0.308163E-07 0.388E-04 0.05 23.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.082 sec * total energy : -208.3744993 Eh change -0.3889578E-05 Eh gradient norm : 0.0003604 Eh/α predicted -0.1709616E-05 ( -56.05%) displ. norm : 0.0603847 α lambda -0.6449490E-05 maximum displ.: 0.0239269 α in ANC's #12, #9, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0464548 Eh -29.1508 kcal/mol total RMSD : 1.1552596 a0 0.6113 Å total power (kW/mol): -1.7936326 (step) -4.7928 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.448 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.807 sec ( 3.169%) ANC generation ... 0 min, 0.061 sec ( 0.240%) coordinate transformation ... 0 min, 0.006 sec ( 0.025%) single point calculation ... 0 min, 21.984 sec ( 86.390%) optimization log ... 0 min, 2.483 sec ( 9.755%) hessian update ... 0 min, 0.008 sec ( 0.033%) rational function ... 0 min, 0.032 sec ( 0.127%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.00490925850356 3.83702628674284 4.89837798442363 Mo -3.36749942990666 2.52647195180457 3.53567645436177 N -4.07181426420817 1.07366178418531 4.71579819249711 C -3.11126881367821 0.21812446843869 5.38094791232013 C -1.91668611244260 1.08744296065372 5.74131970063586 N -1.51476806418462 1.87193726121254 4.56167004736129 C -0.78983635490863 3.07936666733843 4.99213439142373 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4.33407884010343 C -5.36166822044918 0.64360584907669 4.72350027181346 C -5.75636758747733 -0.66260604253543 5.06987982811413 C -6.64135584309149 -4.30926870653149 8.48641199203924 H -11.12685115881089 0.28257818021006 6.38131738801824 H -9.88091930994431 -0.86508386572054 6.94320719472395 H -10.97196824560293 -0.08375576746820 8.09430435804809 H -7.97056641081877 -0.15889330782072 7.54464306379204 H -5.82172225941339 -0.09082398172245 8.01988099841246 H -3.82963989890019 1.20397416209864 8.73452516062726 H -6.44503776451255 7.00827623301327 7.56169658260113 H -7.78063001860098 5.85083412836079 7.45667714930555 H -7.92290205897318 5.19283356845850 5.10502013056929 H -6.85080155251713 3.96950678658587 3.22605753781624 H -4.09604121327791 5.35139679021896 7.03919773723801 H -8.12184008824190 3.49959556624515 7.92909134267263 H -1.82932191305498 -3.51568313330507 9.44837575024025 H -3.51738904191541 -3.05945785531280 9.75183216976989 H -3.11925258806145 -4.70971273275141 9.23836968485459 H -1.41226330466686 -4.40248218512489 7.26841636288281 H 0.07654297838376 -3.87933686057626 5.42053613499505 H 0.20839478302394 -3.65724871801329 2.94830547904904 H -3.70925890679423 -2.92311587525090 0.58062333667565 H -5.47675248916132 -2.87868388609026 0.77920888090294 H -6.59056705834930 -0.80007580269791 1.21289110819631 H -6.47137586297662 1.62151178933243 1.70199003927514 H -2.33337707962215 -1.01192596078117 1.65177214848554 H -4.18364965422354 -3.55536434977025 5.15607049110547 H -4.78813662133952 -7.25026299773619 12.98323781849374 H -4.37365302400024 -5.58994271959617 12.51907784274900 H -6.03895301623540 -5.99537712989038 12.95578180160956 H -5.93025628791706 -4.75193624713030 10.80685869440777 H -6.13960966592062 -7.65161592749901 8.51973508330690 H -7.02186767586515 -7.37528206767221 6.21621919541184 H -8.51482253701725 -2.63202585521831 4.95165792621023 H -6.83910403025539 -3.11526888233619 4.69503993168147 H -9.05388354331623 -0.30924253295636 4.45138643623505 H -8.21930578884224 1.97872833537473 3.96186738066103 H -5.04049330289445 -1.40119170013344 5.38879042630297 H -6.55394608766342 -3.42644443931307 9.10308190570290 N -2.61005954188265 4.47659257082027 2.21693357135656 H -1.90922452104388 5.08440455512128 2.63388941001985 H -3.41985412548012 5.05545385172715 2.00175291466073 H -2.24217250705210 4.13593298968264 1.33079952218836 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9251 N1-C8=1.4364 N1-C41=1.3464 Mo2-N1=1.9251 Mo2-N3=1.9999 Mo2-N6=2.2167 Mo2-N11=2.0078 Mo2-N40=2.2374 Mo2-C41=2.5729 Mo2-N60=2.0856 Mo2-C61=2.2956 Mo2-N120=2.4730 N3-Mo2=1.9999 N3-C4=1.4481 N3-C81=1.3597 C4-N3=1.4481 C4-C5=1.5207 C4-H20=1.0958 C4-H21=1.1043 C5-C4=1.5207 C5-N6=1.4726 C5-H22=1.0922 C5-H23=1.0960 N6-Mo2=2.2167 N6-C5=1.4726 N6-C7=1.4727 N6-C9=1.4757 C7-N6=1.4727 C7-C8=1.5392 C7-H14=1.0909 C7-H15=1.0957 C8-N1=1.4364 C8-C7=1.5392 C8-H12=1.0989 C8-H13=1.1001 C9-N6=1.4757 C9-C10=1.5360 C9-H18=1.0929 C9-H19=1.0949 C10-C9=1.5360 C10-N11=1.4372 C10-H16=1.0962 C10-H17=1.0945 N11-Mo2=2.0078 N11-C10=1.4372 N11-C61=1.3514 H12-C8=1.0989 H13-C8=1.1001 H14-C7=1.0909 H15-C7=1.0957 H16-C10=1.0962 H17-C10=1.0945 H18-C9=1.0929 H19-C9=1.0949 H20-C4=1.0958 H21-C4=1.1043 H22-C5=1.0922 H23-C5=1.0960 C24-C25=1.5126 C24-H84=1.0871 C24-H85=1.0847 C24-H86=1.0893 C25-C24=1.5126 C25-O26=1.2194 C25-N27=1.3565 O26-C25=1.2194 N27-C25=1.3565 N27-C28=1.3877 N27-H87=1.0248 C28-N27=1.3877 C28-C29=1.3980 C28-C43=1.3916 C29-C28=1.3980 C29-C30=1.3791 C29-H88=1.0793 C30-C29=1.3791 C30-C31=1.3820 C30-H89=1.0787 C31-C30=1.3820 C31-F32=1.3597 C31-C33=1.3911 F32-C31=1.3597 C33-C31=1.3911 C33-C34=1.4911 C33-C43=1.3911 C34-C33=1.4911 C34-O35=1.2122 C34-C36=1.5200 O35-C34=1.2122 C36-C34=1.5200 C36-C37=1.5002 C36-H90=1.0927 C36-H91=1.0916 C37-C36=1.5002 C37-C38=1.3942 C37-C42=1.3904 C38-C37=1.3942 C38-C39=1.3869 C38-H92=1.0775 C39-C38=1.3869 C39-N40=1.3212 C39-H93=1.0795 N40-Mo2=2.2374 N40-C39=1.3212 N40-C41=1.3536 C41-N1=1.3464 C41-Mo2=2.5729 C41-N40=1.3536 C41-C42=1.3914 C42-C37=1.3904 C42-C41=1.3914 C42-H94=1.0793 C43-C28=1.3916 C43-C33=1.3911 C43-H95=1.0766 C44-C45=1.5121 C44-H96=1.0874 C44-H97=1.0858 C44-H98=1.0882 C45-C44=1.5121 C45-O46=1.2167 C45-N47=1.3598 O46-C45=1.2167 N47-C45=1.3598 N47-C48=1.4069 N47-H99=1.0112 C48-N47=1.4069 C48-C49=1.3997 C48-C63=1.3782 C49-C48=1.3997 C49-C50=1.3866 C49-H100=1.0780 C50-C49=1.3866 C50-C51=1.3767 C50-H101=1.0791 C51-C50=1.3767 C51-F52=1.3659 C51-C53=1.4072 F52-C51=1.3659 C53-C51=1.4072 C53-C54=1.4568 C53-C63=1.4116 C54-C53=1.4568 C54-O55=1.2398 C54-C56=1.5262 O55-C54=1.2398 C56-C54=1.5262 C56-C57=1.5013 C56-H102=1.0877 C56-H103=1.0912 C57-C56=1.5013 C57-C58=1.4059 C57-C62=1.3820 C58-C57=1.4059 C58-C59=1.3754 C58-H104=1.0784 C59-C58=1.3754 C59-N60=1.3342 C59-H105=1.0804 N60-Mo2=2.0856 N60-C59=1.3342 N60-C61=1.3658 C61-Mo2=2.2956 C61-N11=1.3514 C61-N60=1.3658 C61-C62=1.4010 C62-C57=1.3820 C62-C61=1.4010 C62-H106=1.0788 C63-C48=1.3782 C63-C53=1.4116 C63-H107=1.0781 C64-C65=1.5133 C64-H108=1.0860 C64-H109=1.0876 C64-H110=1.0879 C65-C64=1.5133 C65-O66=1.2149 C65-N67=1.3641 O66-C65=1.2149 N67-C65=1.3641 N67-C68=1.4008 N67-H111=1.0122 C68-N67=1.4008 C68-C69=1.3969 C68-C83=1.3838 C69-C68=1.3969 C69-C70=1.3870 C69-H112=1.0760 C70-C69=1.3870 C70-C71=1.3768 C70-H113=1.0789 C71-C70=1.3768 C71-F72=1.3602 C71-C73=1.4051 F72-C71=1.3602 C73-C71=1.4051 C73-C74=1.4532 C73-C83=1.4059 C74-C73=1.4532 C74-O75=1.2467 C74-C76=1.5142 O75-C74=1.2467 C76-C74=1.5142 C76-C77=1.5010 C76-H114=1.0952 C76-H115=1.0929 C77-C76=1.5010 C77-C78=1.3936 C77-C82=1.3813 C78-C77=1.3936 C78-C79=1.3805 C78-H116=1.0789 C79-C78=1.3805 C79-N80=1.3196 C79-H117=1.0835 N80-C79=1.3196 N80-C81=1.3365 C81-N3=1.3597 C81-N80=1.3365 C81-C82=1.4078 C82-C77=1.3813 C82-C81=1.4078 C82-H118=1.0769 C83-C68=1.3838 C83-C73=1.4059 C83-H119=1.0804 H84-C24=1.0871 H85-C24=1.0847 H86-C24=1.0893 H87-N27=1.0248 H88-C29=1.0793 H89-C30=1.0787 H90-C36=1.0927 H91-C36=1.0916 H92-C38=1.0775 H93-C39=1.0795 H94-C42=1.0793 H95-C43=1.0766 H96-C44=1.0874 H97-C44=1.0858 H98-C44=1.0882 H99-N47=1.0112 H100-C49=1.0780 H101-C50=1.0791 H102-C56=1.0877 H103-C56=1.0912 H104-C58=1.0784 H105-C59=1.0804 H106-C62=1.0788 H107-C63=1.0781 H108-C64=1.0860 H109-C64=1.0876 H110-C64=1.0879 H111-N67=1.0122 H112-C69=1.0760 H113-C70=1.0789 H114-C76=1.0952 H115-C76=1.0929 H116-C78=1.0789 H117-C79=1.0835 H118-C82=1.0769 H119-C83=1.0804 N120-Mo2=2.4730 N120-H121=1.0171 N120-H122=1.0184 N120-H123=1.0181 H121-N120=1.0171 H122-N120=1.0184 H123-N120=1.0181 C H Rav=1.0868 sigma=0.0076 Rmin=1.0760 Rmax=1.1043 45 C C Rav=1.4297 sigma=0.0567 Rmin=1.3754 Rmax=1.5392 45 N H Rav=1.0170 sigma=0.0045 Rmin=1.0112 Rmax=1.0248 6 N C Rav=1.3860 sigma=0.0504 Rmin=1.3196 Rmax=1.4757 21 O C Rav=1.2250 sigma=0.0133 Rmin=1.2122 Rmax=1.2467 6 F C Rav=1.3619 sigma=0.0028 Rmin=1.3597 Rmax=1.3659 3 Mo C Rav=2.4343 sigma=0.1387 Rmin=2.2956 Rmax=2.5729 2 Mo N Rav=2.1351 sigma=0.1742 Rmin=1.9251 Rmax=2.4730 7 selected bond angles (degree) -------------------- C8-N1-Mo2=128.75 C41-N1-Mo2=102.27 C41-N1-C8=128.19 N3-Mo2-N1= 98.23 N6-Mo2-N1= 73.50 N6-Mo2-N3= 78.86 N11-Mo2-N1=132.50 N11-Mo2-N3=111.78 N11-Mo2-N6= 77.17 N40-Mo2-N1= 61.65 N40-Mo2-N3= 93.32 N40-Mo2-N6=132.88 N40-Mo2-N11=145.43 C41-Mo2-N1= 30.75 C41-Mo2-N3= 91.47 C41-Mo2-N6=101.47 C41-Mo2-N11=155.64 C41-Mo2-N40= 31.72 N60-Mo2-N1=156.37 N60-Mo2-N3= 86.97 N60-Mo2-N6=130.09 N60-Mo2-N11= 64.27 N60-Mo2-N40= 95.17 N60-Mo2-C41=126.72 C61-Mo2-N1=166.77 C61-Mo2-N3= 85.39 C61-Mo2-N6= 94.90 C61-Mo2-N11= 35.82 C61-Mo2-N40=131.09 C61-Mo2-C41=162.42 C61-Mo2-N60= 35.93 N120-Mo2-N1= 77.46 N120-Mo2-N3=174.50 N120-Mo2-N6=102.92 N120-Mo2-N11= 73.71 N120-Mo2-N40= 81.65 N120-Mo2-C41= 83.08 N120-Mo2-N60= 95.66 N120-Mo2-C61= 99.57 C4-N3-Mo2=117.82 C81-N3-Mo2=124.56 C81-N3-C4=116.09 C5-C4-N3=106.99 H20-C4-N3=111.52 H20-C4-C5=109.27 H21-C4-N3=110.41 H21-C4-C5=111.77 H21-C4-H20=106.93 N6-C5-C4=109.21 H22-C5-C4=107.41 H22-C5-N6=108.97 H23-C5-C4=111.42 H23-C5-N6=110.78 H23-C5-H22=108.96 C5-N6-Mo2=107.46 C7-N6-Mo2=107.74 C7-N6-C5=109.69 C9-N6-Mo2=111.54 C9-N6-C5=108.73 C9-N6-C7=111.59 C8-C7-N6=108.88 H14-C7-N6=107.31 H14-C7-C8=109.44 H15-C7-N6=110.77 H15-C7-C8=111.17 H15-C7-H14=109.19 C7-C8-N1=103.83 H12-C8-N1=111.60 H12-C8-C7=110.40 H13-C8-N1=111.70 H13-C8-C7=112.07 H13-C8-H12=107.29 C10-C9-N6=109.99 H18-C9-N6=108.04 H18-C9-C10=108.08 H19-C9-N6=110.72 H19-C9-C10=111.40 H19-C9-H18=108.51 N11-C10-C9=108.54 H16-C10-C9=110.28 H16-C10-N11=112.16 H17-C10-C9=110.47 H17-C10-N11=107.18 H17-C10-H16=108.17 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 91.44 N3-Mo2-N1-C41=281.09 N6-Mo2-N1-C8= 15.71 N6-Mo2-N1-C41=205.36 N11-Mo2-N1-C8=321.55 N11-Mo2-N1-C41=151.21 N40-Mo2-N1-C8=180.77 N40-Mo2-N1-C41= 10.42 C41-Mo2-N1-C8=170.35 N60-Mo2-N1-C8=192.82 N60-Mo2-N1-C41= 22.47 C61-Mo2-N1-C8=346.34 C61-Mo2-N1-C41=175.99 N120-Mo2-N1-C8=267.96 N120-Mo2-N1-C41= 97.61 C4-N3-Mo2-N1=277.53 C4-N3-Mo2-N6=348.80 C4-N3-Mo2-N11= 60.00 C4-N3-Mo2-N40=215.70 C4-N3-Mo2-C41=247.40 C4-N3-Mo2-N60=120.70 C4-N3-Mo2-C61= 84.72 C4-N3-Mo2-N120=239.36 C81-N3-Mo2-N1=112.26 C81-N3-Mo2-N6=183.54 C81-N3-Mo2-N11=254.73 C81-N3-Mo2-N40= 50.44 C81-N3-Mo2-C41= 82.13 C81-N3-Mo2-N60=315.43 C81-N3-Mo2-C61=279.46 C81-N3-Mo2-N120= 74.10 C5-C4-N3-Mo2= 35.52 C5-C4-N3-C81=202.04 H20-C4-N3-Mo2=154.95 H20-C4-N3-C81=321.47 H21-C4-N3-Mo2=273.69 H21-C4-N3-C81= 80.21 N6-C5-C4-N3=311.45 N6-C5-C4-H20=190.57 N6-C5-C4-H21= 72.43 H22-C5-C4-N3= 69.49 H22-C5-C4-H20=308.61 H22-C5-C4-H21=190.46 H23-C5-C4-N3=188.75 H23-C5-C4-H20= 67.87 H23-C5-C4-H21=309.73 C5-N6-Mo2-N1= 85.75 C5-N6-Mo2-N3=343.60 C5-N6-Mo2-N11=227.95 C5-N6-Mo2-N40= 67.72 C5-N6-Mo2-C41= 72.84 C5-N6-Mo2-N60=267.27 C5-N6-Mo2-C61=259.28 C5-N6-Mo2-N120=158.28 C7-N6-Mo2-N1=327.62 C7-N6-Mo2-N3=225.47 C7-N6-Mo2-N11=109.82 C7-N6-Mo2-N40=309.59 C7-N6-Mo2-C41=314.71 C7-N6-Mo2-N60=149.14 C7-N6-Mo2-C61=141.16 C7-N6-Mo2-N120= 40.15 C9-N6-Mo2-N1=204.83 C9-N6-Mo2-N3=102.67 C9-N6-Mo2-N11=347.03 C9-N6-Mo2-N40=186.79 C9-N6-Mo2-C41=191.91 C9-N6-Mo2-N60= 26.34 C9-N6-Mo2-C61= 18.36 C9-N6-Mo2-N120=277.35 Mo2-N6-C5-C4= 39.39 Mo2-N6-C5-H22=282.34 Mo2-N6-C5-H23=162.47 C7-N6-C5-C4=156.25 C7-N6-C5-H22= 39.19 C7-N6-C5-H23=279.33 C9-N6-C5-C4=278.53 C9-N6-C5-H22=161.47 C9-N6-C5-H23= 41.61 C8-C7-N6-Mo2= 45.00 C8-C7-N6-C5=288.33 C8-C7-N6-C9=167.77 H14-C7-N6-Mo2=286.64 H14-C7-N6-C5=169.96 H14-C7-N6-C9= 49.41 H15-C7-N6-Mo2=167.53 H15-C7-N6-C5= 50.86 H15-C7-N6-C9=290.30 C7-C8-N1-Mo2= 4.69 C7-C8-N1-C41=172.66 H12-C8-N1-Mo2=123.62 H12-C8-N1-C41=291.58 H13-C8-N1-Mo2=243.72 H13-C8-N1-C41= 51.69 N1-C8-C7-N6=326.90 N1-C8-C7-H14= 83.91 N1-C8-C7-H15=204.61 H12-C8-C7-N6=207.16 H12-C8-C7-H14=324.17 H12-C8-C7-H15= 84.87 H13-C8-C7-N6= 87.62 H13-C8-C7-H14=204.63 H13-C8-C7-H15=325.33 C10-C9-N6-Mo2= 30.31 C10-C9-N6-C5=148.63 C10-C9-N6-C7=269.75 H18-C9-N6-Mo2=272.56 H18-C9-N6-C5= 30.87 H18-C9-N6-C7=151.99 H19-C9-N6-Mo2=153.86 H19-C9-N6-C5=272.18 H19-C9-N6-C7= 33.30 N11-C10-C9-N6=323.76 N11-C10-C9-H18= 81.49 N11-C10-C9-H19=200.60 H16-C10-C9-N6=200.53 H16-C10-C9-H18=318.26 H16-C10-C9-H19= 77.37 H17-C10-C9-N6= 81.00 H17-C10-C9-H18=198.73 H17-C10-C9-H19=317.84 CMA Distance (Angstroems) --------------------------- R(CMA): 6.2405 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 345 : : # atomic orbitals 344 : : # shells 196 : : # electrons 373 : : 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 -211.1655197 -0.211166E+03 0.118E-04 0.05 0.0 T 2 -211.1655196 0.493474E-07 0.653E-04 0.05 13.8 T 3 -211.1655197 -0.428519E-07 0.230E-04 0.05 39.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8291079 -22.5612 ... ... ... ... 181 2.0000 -0.3883473 -10.5675 182 2.0000 -0.3825702 -10.4103 183 2.0000 -0.3770548 -10.2602 184 2.0000 -0.3640628 -9.9067 185 2.0000 -0.3597343 -9.7889 186 2.0000 -0.3190795 -8.6826 187 0.6827 -0.2867911 -7.8040 (HOMO) 188 0.2156 -0.2848361 -7.7508 (LUMO) 189 0.1012 -0.2839878 -7.7277 190 0.0006 -0.2789342 -7.5902 191 -0.2611315 -7.1057 192 -0.2531916 -6.8897 ... ... ... 344 1.4835905 40.3706 ------------------------------------------------------------- HL-Gap 0.0019549 Eh 0.0532 eV Fermi-level -0.2945386 Eh -8.0148 eV SCC (total) 0 d, 0 h, 0 min, 0.174 sec SCC setup ... 0 min, 0.004 sec ( 2.035%) Dispersion ... 0 min, 0.005 sec ( 2.841%) classical contributions ... 0 min, 0.000 sec ( 0.183%) integral evaluation ... 0 min, 0.017 sec ( 9.663%) iterations ... 0 min, 0.065 sec ( 37.238%) molecular gradient ... 0 min, 0.082 sec ( 47.012%) printout ... 0 min, 0.002 sec ( 0.996%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -208.374499314456 Eh :: :: total w/o Gsasa/hb -208.326587078902 Eh :: :: gradient norm 0.000359008473 Eh/a0 :: :: HOMO-LUMO gap 0.053196865759 eV :: ::.................................................:: :: SCC energy -211.165519658461 Eh :: :: -> isotropic ES 0.377800784408 Eh :: :: -> anisotropic ES -0.006356474666 Eh :: :: -> anisotropic XC 0.073967404867 Eh :: :: -> dispersion -0.202143123268 Eh :: :: -> Gsolv -0.102063605114 Eh :: :: -> Gelec -0.054151369559 Eh :: :: -> Gsasa -0.052436115427 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.774395026697 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000018 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00035 estimated CPU time 137.71 min estimated wall time 11.48 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -17.13 -8.10 12.78 17.47 18.72 24.91 eigval : 30.80 34.48 34.62 37.07 39.58 40.53 eigval : 42.55 46.40 50.99 58.12 62.04 65.07 eigval : 70.73 74.26 78.24 79.06 81.17 83.71 eigval : 87.27 88.65 94.01 94.54 98.19 101.61 eigval : 103.78 113.71 119.33 121.35 125.33 128.82 eigval : 132.30 136.54 139.59 152.18 158.14 163.13 eigval : 170.08 172.00 175.12 179.48 185.33 186.46 eigval : 192.30 194.58 202.27 214.38 216.89 221.73 eigval : 227.71 237.14 244.60 251.60 258.01 272.57 eigval : 276.06 280.47 289.81 292.10 298.37 303.59 eigval : 304.85 312.73 316.53 318.76 331.47 343.59 eigval : 349.33 356.06 361.11 363.59 365.73 369.83 eigval : 375.29 377.88 379.37 381.37 387.44 390.10 eigval : 394.25 408.49 414.02 427.15 429.87 438.77 eigval : 440.91 442.01 470.33 471.78 476.41 486.71 eigval : 489.23 489.47 491.03 496.45 499.67 502.71 eigval : 508.63 509.85 512.54 524.63 526.82 536.76 eigval : 547.63 548.56 553.96 557.64 560.61 564.90 eigval : 567.16 569.75 571.13 578.03 583.19 589.38 eigval : 612.12 614.62 617.07 619.07 624.67 635.72 eigval : 639.34 639.79 645.39 649.18 653.17 661.01 eigval : 671.97 675.37 683.14 700.76 705.76 716.25 eigval : 718.50 752.58 762.32 764.50 775.59 776.06 eigval : 785.01 787.42 790.51 796.25 799.66 804.52 eigval : 812.00 815.48 821.50 828.78 834.15 848.64 eigval : 854.07 861.35 868.81 871.42 872.96 877.93 eigval : 885.14 890.06 891.39 895.13 899.67 900.99 eigval : 908.04 915.43 916.82 918.16 930.13 935.84 eigval : 953.20 965.12 968.69 972.92 973.32 975.07 eigval : 982.32 988.44 991.84 998.44 999.65 1001.57 eigval : 1002.03 1006.42 1007.46 1008.15 1012.88 1030.79 eigval : 1033.19 1041.73 1043.06 1044.87 1050.37 1053.83 eigval : 1077.68 1084.77 1086.22 1088.94 1102.81 1112.44 eigval : 1117.59 1120.91 1125.41 1127.70 1130.71 1133.78 eigval : 1147.01 1150.37 1154.46 1166.91 1169.85 1172.78 eigval : 1177.49 1179.60 1183.14 1187.94 1189.21 1190.49 eigval : 1195.19 1199.82 1204.41 1207.30 1209.34 1215.10 eigval : 1221.36 1222.73 1224.91 1227.92 1229.87 1231.50 eigval : 1233.63 1238.97 1243.02 1245.41 1254.99 1263.16 eigval : 1266.30 1274.56 1280.56 1289.85 1291.06 1294.32 eigval : 1296.41 1298.05 1305.22 1324.18 1325.20 1328.87 eigval : 1332.33 1336.67 1337.12 1338.31 1341.78 1347.16 eigval : 1348.18 1349.47 1366.58 1369.57 1369.66 1372.06 eigval : 1398.95 1400.92 1408.70 1412.10 1417.95 1424.25 eigval : 1432.15 1441.50 1442.17 1443.26 1446.61 1447.41 eigval : 1448.44 1450.64 1451.63 1454.75 1457.05 1458.35 eigval : 1458.96 1460.10 1460.53 1462.55 1463.43 1463.73 eigval : 1467.77 1469.60 1482.98 1493.10 1501.48 1505.72 eigval : 1511.06 1521.36 1527.90 1528.69 1537.35 1540.76 eigval : 1547.62 1555.81 1556.94 1562.79 1565.96 1567.08 eigval : 1579.87 1586.29 1659.55 1691.00 1706.62 1710.46 eigval : 2812.68 2861.04 2892.80 2920.13 2924.69 2931.15 eigval : 2933.64 2936.98 2937.84 2945.17 2970.93 2973.64 eigval : 2980.17 2980.87 2983.68 2990.54 2995.15 3016.17 eigval : 3024.08 3025.40 3027.92 3031.05 3032.13 3034.73 eigval : 3045.69 3066.35 3066.76 3067.35 3074.80 3082.69 eigval : 3083.10 3089.56 3094.89 3097.42 3097.72 3101.26 eigval : 3103.10 3104.94 3107.84 3108.14 3111.25 3116.05 eigval : 3125.97 3128.88 3132.55 3137.14 3380.40 3393.54 eigval : 3401.00 3407.57 3411.38 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8291083 -22.5612 ... ... ... ... 175 2.0000 -0.4059066 -11.0453 176 2.0000 -0.4011312 -10.9153 177 2.0000 -0.4006839 -10.9032 178 2.0000 -0.3927673 -10.6877 179 2.0000 -0.3925656 -10.6823 180 2.0000 -0.3918537 -10.6629 181 2.0000 -0.3883465 -10.5674 182 2.0000 -0.3825709 -10.4103 183 2.0000 -0.3770553 -10.2602 184 2.0000 -0.3640636 -9.9067 185 2.0000 -0.3597349 -9.7889 186 2.0000 -0.3190807 -8.6826 187 0.6826 -0.2867905 -7.8040 (HOMO) 188 0.2156 -0.2848362 -7.7508 (LUMO) 189 0.1012 -0.2839885 -7.7277 190 0.0006 -0.2789351 -7.5902 191 -0.2611323 -7.1058 192 -0.2531919 -6.8897 193 -0.2504439 -6.8149 194 -0.2496242 -6.7926 195 -0.2475991 -6.7375 196 -0.2341871 -6.3726 197 -0.2316011 -6.3022 198 -0.2277882 -6.1984 ... ... ... 344 1.4835897 40.3705 ------------------------------------------------------------- HL-Gap 0.0019544 Eh 0.0532 eV Fermi-level -0.2945387 Eh -8.0148 eV # Z covCN q C6AA α(0) 1 7 N 2.762 -0.229 26.011 7.575 2 42 Mo 7.538 0.327 375.266 39.843 3 7 N 2.694 -0.246 26.413 7.633 4 6 C 3.851 0.025 20.120 6.380 5 6 C 3.842 -0.013 20.782 6.485 6 7 N 3.533 -0.084 22.869 7.103 7 6 C 3.837 -0.026 21.019 6.522 8 6 C 3.792 0.010 20.422 6.436 9 6 C 3.801 -0.020 20.927 6.513 10 6 C 3.805 0.006 20.471 6.441 11 7 N 2.728 -0.251 26.516 7.648 12 1 H 0.923 0.077 2.008 2.216 13 1 H 0.923 0.067 2.123 2.279 14 1 H 0.924 0.095 1.834 2.118 15 1 H 0.924 0.085 1.925 2.170 16 1 H 0.924 0.066 2.132 2.283 17 1 H 0.924 0.075 2.027 2.227 18 1 H 0.924 0.073 2.057 2.243 19 1 H 0.924 0.082 1.961 2.190 20 1 H 0.924 0.060 2.201 2.320 21 1 H 0.923 0.034 2.533 2.489 22 1 H 0.924 0.084 1.933 2.174 23 1 H 0.924 0.071 2.074 2.252 24 6 C 3.758 -0.145 23.360 6.891 25 6 C 2.747 0.285 22.168 7.709 26 8 O 0.858 -0.462 22.961 6.424 27 7 N 2.698 -0.197 25.278 7.467 28 6 C 2.903 0.085 26.109 8.378 29 6 C 2.930 -0.050 29.249 8.869 30 6 C 2.915 -0.048 29.197 8.861 31 6 C 2.789 0.160 24.524 8.112 32 9 F 0.786 -0.242 11.673 4.036 33 6 C 2.967 -0.029 28.732 8.792 34 6 C 2.823 0.248 22.848 7.832 35 8 O 0.857 -0.388 21.440 6.208 36 6 C 3.811 -0.095 22.301 6.722 37 6 C 2.981 0.038 27.142 8.546 38 6 C 2.916 -0.057 29.419 8.894 39 6 C 2.885 0.062 26.614 8.458 40 7 N 2.707 -0.132 23.852 7.254 41 6 C 3.455 0.147 20.330 6.806 42 6 C 2.915 -0.071 29.761 8.946 43 6 C 2.928 -0.051 29.278 8.874 44 6 C 3.758 -0.153 23.505 6.912 45 6 C 2.747 0.281 22.241 7.722 46 8 O 0.858 -0.464 23.010 6.431 47 7 N 2.696 -0.167 24.620 7.369 48 6 C 2.901 0.064 26.557 8.450 49 6 C 2.924 -0.069 29.719 8.940 50 6 C 2.915 -0.053 29.327 8.880 51 6 C 2.783 0.145 24.841 8.164 52 9 F 0.786 -0.257 11.845 4.065 53 6 C 2.960 -0.045 29.127 8.852 54 6 C 2.830 0.206 23.627 7.965 55 8 O 0.858 -0.492 23.612 6.515 56 6 C 3.808 -0.081 22.035 6.682 57 6 C 2.980 0.030 27.315 8.573 58 6 C 2.916 -0.058 29.448 8.899 59 6 C 2.884 0.056 26.743 8.478 60 7 N 2.729 -0.153 24.311 7.323 61 6 C 3.724 0.148 18.291 6.107 62 6 C 2.914 -0.071 29.765 8.946 63 6 C 2.935 -0.039 28.962 8.826 64 6 C 3.758 -0.154 23.536 6.917 65 6 C 2.745 0.280 22.252 7.724 66 8 O 0.857 -0.449 22.681 6.385 67 7 N 2.698 -0.160 24.468 7.347 68 6 C 2.899 0.067 26.503 8.441 69 6 C 2.921 -0.056 29.382 8.889 70 6 C 2.916 -0.051 29.277 8.873 71 6 C 2.782 0.149 24.746 8.148 72 9 F 0.786 -0.252 11.790 4.056 73 6 C 2.962 -0.039 28.977 8.829 74 6 C 2.825 0.210 23.567 7.955 75 8 O 0.858 -0.494 23.650 6.520 76 6 C 3.810 -0.083 22.066 6.687 77 6 C 2.978 0.032 27.283 8.568 78 6 C 2.917 -0.071 29.759 8.946 79 6 C 2.901 0.055 26.774 8.484 80 7 N 1.861 -0.264 27.719 7.804 81 6 C 2.980 0.171 24.311 8.088 82 6 C 2.922 -0.067 29.668 8.932 83 6 C 2.939 -0.053 29.328 8.882 84 1 H 0.925 0.073 2.048 2.238 85 1 H 0.925 0.056 2.250 2.346 86 1 H 0.925 0.075 2.037 2.232 87 1 H 0.859 0.248 0.892 1.479 88 1 H 0.926 0.064 2.153 2.295 89 1 H 0.926 0.069 2.091 2.261 90 1 H 0.924 0.090 1.884 2.146 91 1 H 0.924 0.089 1.885 2.147 92 1 H 0.926 0.060 2.194 2.316 93 1 H 0.926 0.074 2.043 2.235 94 1 H 0.926 0.055 2.264 2.353 95 1 H 0.926 0.082 1.956 2.187 96 1 H 0.925 0.076 2.018 2.222 97 1 H 0.925 0.074 2.042 2.234 98 1 H 0.925 0.069 2.094 2.263 99 1 H 0.860 0.190 1.160 1.687 100 1 H 0.926 0.055 2.253 2.347 101 1 H 0.926 0.066 2.131 2.283 102 1 H 0.925 0.065 2.146 2.291 103 1 H 0.924 0.048 2.350 2.397 104 1 H 0.926 0.036 2.501 2.473 105 1 H 0.926 0.060 2.200 2.320 106 1 H 0.926 0.047 2.353 2.399 107 1 H 0.926 0.050 2.315 2.380 108 1 H 0.925 0.078 1.997 2.210 109 1 H 0.925 0.075 2.033 2.230 110 1 H 0.925 0.073 2.049 2.239 111 1 H 0.860 0.189 1.164 1.690 112 1 H 0.926 0.076 2.018 2.221 113 1 H 0.926 0.059 2.205 2.322 114 1 H 0.924 0.051 2.303 2.373 115 1 H 0.924 0.080 1.982 2.202 116 1 H 0.926 0.023 2.692 2.566 117 1 H 0.925 0.029 2.606 2.524 118 1 H 0.926 0.031 2.573 2.509 119 1 H 0.926 0.057 2.235 2.338 120 7 N 3.177 -0.315 28.078 7.870 121 1 H 0.860 0.199 1.113 1.652 122 1 H 0.860 0.198 1.117 1.656 123 1 H 0.860 0.203 1.092 1.637 Mol. C6AA /au·bohr⁶ : 195208.558692 Mol. C8AA /au·bohr⁸ : 5133796.229375 Mol. α(0) /au : 693.959334 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 3.404 -- 41 C 1.204 8 C 0.996 2 Mo 0.890 2 42 Mo 5.962 -- 1 N 0.890 3 N 0.886 11 N 0.783 60 N 0.664 40 N 0.545 6 N 0.498 120 N 0.382 61 C 0.219 3 7 N 3.390 -- 81 C 1.202 4 C 0.994 2 Mo 0.886 4 6 C 3.986 -- 3 N 0.994 5 C 0.992 20 H 0.955 21 H 0.940 5 6 C 3.969 -- 4 C 0.992 6 N 0.964 23 H 0.964 22 H 0.947 6 7 N 3.526 -- 7 C 0.969 9 C 0.967 5 C 0.964 2 Mo 0.498 7 6 C 3.961 -- 8 C 0.989 6 N 0.969 15 H 0.963 14 H 0.957 8 6 C 3.978 -- 1 N 0.996 7 C 0.989 12 H 0.950 13 H 0.947 9 6 C 3.960 -- 10 C 0.977 6 N 0.967 19 H 0.964 18 H 0.954 10 6 C 3.980 -- 11 N 1.001 9 C 0.977 17 H 0.957 16 H 0.957 11 7 N 3.295 -- 61 C 1.194 10 C 1.001 2 Mo 0.783 12 1 H 0.991 -- 8 C 0.950 13 1 H 0.992 -- 8 C 0.947 14 1 H 0.991 -- 7 C 0.957 15 1 H 0.992 -- 7 C 0.963 16 1 H 0.994 -- 10 C 0.957 17 1 H 0.993 -- 10 C 0.957 18 1 H 0.994 -- 9 C 0.954 19 1 H 0.992 -- 9 C 0.964 20 1 H 0.995 -- 4 C 0.955 21 1 H 0.998 -- 4 C 0.940 22 1 H 0.993 -- 5 C 0.947 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.992 -- 25 C 0.988 85 H 0.980 84 H 0.974 86 H 0.959 25 6 C 3.944 -- 26 O 1.668 27 N 1.225 24 C 0.988 26 8 O 1.981 -- 25 C 1.668 27 N 0.158 27 7 N 3.503 -- 25 C 1.225 28 C 1.105 87 H 0.850 26 O 0.158 28 6 C 3.968 -- 43 C 1.375 29 C 1.342 27 N 1.105 29 6 C 3.975 -- 30 C 1.459 28 C 1.342 88 H 0.961 30 6 C 3.986 -- 29 C 1.459 31 C 1.393 89 H 0.963 31 6 C 3.871 -- 30 C 1.393 33 C 1.348 32 F 0.942 32 9 F 1.062 -- 31 C 0.942 33 6 C 3.979 -- 43 C 1.392 31 C 1.348 34 C 1.001 34 6 C 3.882 -- 35 O 1.816 33 C 1.001 36 C 0.971 35 8 O 2.029 -- 34 C 1.816 36 6 C 3.992 -- 37 C 1.008 34 C 0.971 90 H 0.949 91 H 0.937 37 6 C 3.970 -- 42 C 1.410 38 C 1.383 36 C 1.008 38 6 C 3.972 -- 39 C 1.417 37 C 1.383 92 H 0.966 39 6 C 3.964 -- 38 C 1.417 40 N 1.395 93 H 0.952 40 7 N 3.464 -- 39 C 1.395 41 C 1.224 2 Mo 0.545 41 6 C 3.960 -- 42 C 1.311 40 N 1.224 1 N 1.204 42 6 C 3.971 -- 37 C 1.410 41 C 1.311 94 H 0.960 43 6 C 3.975 -- 33 C 1.392 28 C 1.375 95 H 0.955 44 6 C 3.991 -- 45 C 0.986 97 H 0.983 96 H 0.969 98 H 0.964 45 6 C 3.939 -- 46 O 1.675 47 N 1.220 44 C 0.986 46 8 O 1.986 -- 45 C 1.675 47 N 0.171 47 7 N 3.479 -- 45 C 1.220 48 C 1.047 99 H 0.931 46 O 0.171 48 6 C 3.950 -- 63 C 1.438 49 C 1.328 47 N 1.047 49 6 C 3.858 -- 50 C 1.411 48 C 1.328 100 H 0.967 50 6 C 3.975 -- 51 C 1.437 49 C 1.411 101 H 0.965 51 6 C 3.800 -- 50 C 1.437 53 C 1.285 52 F 0.926 52 9 F 1.046 -- 51 C 0.926 53 6 C 3.904 -- 63 C 1.306 51 C 1.285 54 C 1.104 54 6 C 3.775 -- 55 O 1.620 53 C 1.104 56 C 0.956 55 8 O 1.835 -- 54 C 1.620 56 6 C 3.991 -- 57 C 0.998 103 H 0.972 102 H 0.956 54 C 0.956 57 6 C 3.969 -- 62 C 1.454 58 C 1.317 56 C 0.998 58 6 C 3.978 -- 59 C 1.487 57 C 1.317 104 H 0.968 59 6 C 3.972 -- 58 C 1.487 60 N 1.318 105 H 0.952 60 7 N 3.443 -- 59 C 1.318 61 C 1.173 2 Mo 0.664 61 6 C 3.971 -- 62 C 1.255 11 N 1.194 60 N 1.173 2 Mo 0.219 62 6 C 3.969 -- 57 C 1.454 61 C 1.255 106 H 0.954 63 6 C 3.921 -- 48 C 1.438 53 C 1.306 107 H 0.961 64 6 C 3.990 -- 65 C 0.986 108 H 0.982 109 H 0.966 110 H 0.966 65 6 C 3.939 -- 66 O 1.690 67 N 1.203 64 C 0.986 66 8 O 2.000 -- 65 C 1.690 67 N 0.163 67 7 N 3.494 -- 65 C 1.203 68 C 1.073 111 H 0.931 66 O 0.163 68 6 C 3.960 -- 83 C 1.410 69 C 1.339 67 N 1.073 69 6 C 3.885 -- 70 C 1.413 68 C 1.339 112 H 0.961 70 6 C 3.980 -- 71 C 1.436 69 C 1.413 113 H 0.966 71 6 C 3.813 -- 70 C 1.436 73 C 1.286 72 F 0.935 72 9 F 1.054 -- 71 C 0.935 73 6 C 3.929 -- 83 C 1.325 71 C 1.286 74 C 1.110 74 6 C 3.775 -- 75 O 1.584 73 C 1.110 76 C 0.983 75 8 O 1.858 -- 74 C 1.584 76 6 C 3.990 -- 77 C 1.008 74 C 0.983 114 H 0.943 115 H 0.936 77 6 C 3.982 -- 82 C 1.461 78 C 1.369 76 C 1.008 78 6 C 3.959 -- 79 C 1.438 77 C 1.369 116 H 0.969 79 6 C 3.983 -- 78 C 1.438 80 N 1.436 117 H 0.961 82 C 0.104 80 7 N 3.093 -- 79 C 1.436 81 C 1.308 81 6 C 3.972 -- 80 N 1.308 82 C 1.290 3 N 1.202 82 6 C 3.982 -- 77 C 1.461 81 C 1.290 118 H 0.959 79 C 0.104 83 6 C 3.915 -- 68 C 1.410 73 C 1.325 119 H 0.961 84 1 H 0.994 -- 24 C 0.974 85 1 H 0.997 -- 24 C 0.980 86 1 H 0.994 -- 24 C 0.959 87 1 H 0.938 -- 27 N 0.850 88 1 H 0.995 -- 29 C 0.961 89 1 H 0.994 -- 30 C 0.963 90 1 H 0.990 -- 36 C 0.949 91 1 H 0.990 -- 36 C 0.937 92 1 H 0.994 -- 38 C 0.966 93 1 H 0.993 -- 39 C 0.952 94 1 H 0.997 -- 42 C 0.960 95 1 H 0.993 -- 43 C 0.955 96 1 H 0.994 -- 44 C 0.969 97 1 H 0.994 -- 44 C 0.983 98 1 H 0.995 -- 44 C 0.964 99 1 H 0.963 -- 47 N 0.931 100 1 H 0.997 -- 49 C 0.967 101 1 H 0.995 -- 50 C 0.965 102 1 H 0.990 -- 56 C 0.956 103 1 H 0.995 -- 56 C 0.972 104 1 H 0.998 -- 58 C 0.968 105 1 H 0.994 -- 59 C 0.952 106 1 H 0.997 -- 62 C 0.954 107 1 H 0.997 -- 63 C 0.961 108 1 H 0.994 -- 64 C 0.982 109 1 H 0.994 -- 64 C 0.966 110 1 H 0.994 -- 64 C 0.966 111 1 H 0.964 -- 67 N 0.931 112 1 H 0.994 -- 69 C 0.961 113 1 H 0.995 -- 70 C 0.966 114 1 H 0.987 -- 76 C 0.943 115 1 H 0.990 -- 76 C 0.936 116 1 H 0.999 -- 78 C 0.969 117 1 H 0.998 -- 79 C 0.961 118 1 H 0.999 -- 82 C 0.959 119 1 H 0.997 -- 83 C 0.961 120 7 N 3.307 -- 121 H 0.946 122 H 0.939 123 H 0.938 2 Mo 0.382 121 1 H 0.960 -- 120 N 0.946 122 1 H 0.960 -- 120 N 0.939 123 1 H 0.958 -- 120 N 0.938 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.812 6.545 -2.260 full: 7.528 5.088 -1.961 23.626 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -75.994 -73.517 51.606 150.573 13.871 24.388 q+dip: -64.702 -58.092 39.156 146.944 -4.640 25.546 full: -66.729 -55.524 36.621 143.844 -5.181 30.108 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1066.9776720 center of mass at/Å : -4.7865714 -0.0975773 5.5708342 moments of inertia/u·Å² : 0.1232976E+05 0.1827409E+05 0.2303353E+05 rotational constants/cm⁻¹ : 0.1367231E-02 0.9224881E-03 0.7318736E-03 * 115 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9250923 2 42 Mo 3 7 N 1.9998512 3 7 N 4 6 C 1.4481078 4 6 C 5 6 C 1.5207270 2 42 Mo 6 7 N 2.2166851 (max) 5 6 C 6 7 N 1.4725974 6 7 N 7 6 C 1.4726546 1 7 N 8 6 C 1.4364245 7 6 C 8 6 C 1.5391651 6 7 N 9 6 C 1.4756572 9 6 C 10 6 C 1.5359909 2 42 Mo 11 7 N 2.0077899 10 6 C 11 7 N 1.4371587 8 6 C 12 1 H 1.0989099 8 6 C 13 1 H 1.1001041 7 6 C 14 1 H 1.0908680 7 6 C 15 1 H 1.0956987 10 6 C 16 1 H 1.0962029 10 6 C 17 1 H 1.0945025 9 6 C 18 1 H 1.0929443 9 6 C 19 1 H 1.0949250 4 6 C 20 1 H 1.0958254 4 6 C 21 1 H 1.1042587 5 6 C 22 1 H 1.0922439 5 6 C 23 1 H 1.0960065 25 6 C 26 8 O 1.2193905 25 6 C 27 7 N 1.3564647 27 7 N 28 6 C 1.3876743 28 6 C 29 6 C 1.3979765 29 6 C 30 6 C 1.3791177 30 6 C 31 6 C 1.3820036 31 6 C 33 6 C 1.3911245 34 6 C 35 8 O 1.2121980 37 6 C 38 6 C 1.3941837 38 6 C 39 6 C 1.3869387 39 6 C 40 7 N 1.3212060 1 7 N 41 6 C 1.3463730 40 7 N 41 6 C 1.3535747 37 6 C 42 6 C 1.3903962 41 6 C 42 6 C 1.3913671 28 6 C 43 6 C 1.3915860 33 6 C 43 6 C 1.3910983 45 6 C 46 8 O 1.2167178 45 6 C 47 7 N 1.3598180 47 7 N 48 6 C 1.4068707 48 6 C 49 6 C 1.3996645 49 6 C 50 6 C 1.3866114 50 6 C 51 6 C 1.3766941 51 6 C 53 6 C 1.4071838 54 6 C 55 8 O 1.2398138 57 6 C 58 6 C 1.4059062 58 6 C 59 6 C 1.3753604 2 42 Mo 60 7 N 2.0855805 59 6 C 60 7 N 1.3341595 11 7 N 61 6 C 1.3513672 60 7 N 61 6 C 1.3658224 57 6 C 62 6 C 1.3819818 61 6 C 62 6 C 1.4010005 48 6 C 63 6 C 1.3781562 53 6 C 63 6 C 1.4115944 65 6 C 66 8 O 1.2149367 65 6 C 67 7 N 1.3641014 67 7 N 68 6 C 1.4007756 68 6 C 69 6 C 1.3968932 69 6 C 70 6 C 1.3870229 70 6 C 71 6 C 1.3767522 71 6 C 73 6 C 1.4051451 77 6 C 78 6 C 1.3936340 78 6 C 79 6 C 1.3804866 79 6 C 80 7 N 1.3195899 3 7 N 81 6 C 1.3596805 80 7 N 81 6 C 1.3365377 77 6 C 82 6 C 1.3813332 81 6 C 82 6 C 1.4078197 68 6 C 83 6 C 1.3837936 73 6 C 83 6 C 1.4059462 24 6 C 84 1 H 1.0870951 24 6 C 85 1 H 1.0847420 24 6 C 86 1 H 1.0892832 27 7 N 87 1 H 1.0248370 29 6 C 88 1 H 1.0793401 30 6 C 89 1 H 1.0787375 36 6 C 90 1 H 1.0926757 36 6 C 91 1 H 1.0915692 38 6 C 92 1 H 1.0775474 39 6 C 93 1 H 1.0795256 42 6 C 94 1 H 1.0793380 43 6 C 95 1 H 1.0766365 44 6 C 96 1 H 1.0873949 44 6 C 97 1 H 1.0858043 44 6 C 98 1 H 1.0882477 47 7 N 99 1 H 1.0112045 (min) 49 6 C 100 1 H 1.0779681 50 6 C 101 1 H 1.0790671 56 6 C 102 1 H 1.0877028 56 6 C 103 1 H 1.0912344 58 6 C 104 1 H 1.0783992 59 6 C 105 1 H 1.0803787 62 6 C 106 1 H 1.0788201 63 6 C 107 1 H 1.0780513 64 6 C 108 1 H 1.0860086 64 6 C 109 1 H 1.0875511 64 6 C 110 1 H 1.0878694 67 7 N 111 1 H 1.0121763 69 6 C 112 1 H 1.0760028 70 6 C 113 1 H 1.0789285 76 6 C 114 1 H 1.0952103 76 6 C 115 1 H 1.0928666 78 6 C 116 1 H 1.0788730 79 6 C 117 1 H 1.0835332 82 6 C 118 1 H 1.0768886 83 6 C 119 1 H 1.0804171 120 7 N 121 1 H 1.0170828 120 7 N 122 1 H 1.0184059 120 7 N 123 1 H 1.0181471 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0868044 1.1042587 1.0760028 6 C 6 C 33 1.4040805 1.5391651 1.3753604 1 H 7 N 6 1.0169756 1.0248370 1.0112045 6 C 7 N 21 1.3860293 1.4756572 1.3195899 6 C 8 O 5 1.2206114 1.2398138 1.2121980 7 N 42 Mo 5 2.0469998 2.2166851 1.9250923 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -17.13 -8.10 12.78 17.47 18.72 24.91 eigval : 30.80 34.48 34.62 37.07 39.58 40.53 eigval : 42.55 46.40 50.99 58.12 62.04 65.07 eigval : 70.73 74.26 78.24 79.06 81.17 83.71 eigval : 87.27 88.65 94.01 94.54 98.19 101.61 eigval : 103.78 113.71 119.33 121.35 125.33 128.82 eigval : 132.30 136.54 139.59 152.18 158.14 163.13 eigval : 170.08 172.00 175.12 179.48 185.33 186.46 eigval : 192.30 194.58 202.27 214.38 216.89 221.73 eigval : 227.71 237.14 244.60 251.60 258.01 272.57 eigval : 276.06 280.47 289.81 292.10 298.37 303.59 eigval : 304.85 312.73 316.53 318.76 331.47 343.59 eigval : 349.33 356.06 361.11 363.59 365.73 369.83 eigval : 375.29 377.88 379.37 381.37 387.44 390.10 eigval : 394.25 408.49 414.02 427.15 429.87 438.77 eigval : 440.91 442.01 470.33 471.78 476.41 486.71 eigval : 489.23 489.47 491.03 496.45 499.67 502.71 eigval : 508.63 509.85 512.54 524.63 526.82 536.76 eigval : 547.63 548.56 553.96 557.64 560.61 564.90 eigval : 567.16 569.75 571.13 578.03 583.19 589.38 eigval : 612.12 614.62 617.07 619.07 624.67 635.72 eigval : 639.34 639.79 645.39 649.18 653.17 661.01 eigval : 671.97 675.37 683.14 700.76 705.76 716.25 eigval : 718.50 752.58 762.32 764.50 775.59 776.06 eigval : 785.01 787.42 790.51 796.25 799.66 804.52 eigval : 812.00 815.48 821.50 828.78 834.15 848.64 eigval : 854.07 861.35 868.81 871.42 872.96 877.93 eigval : 885.14 890.06 891.39 895.13 899.67 900.99 eigval : 908.04 915.43 916.82 918.16 930.13 935.84 eigval : 953.20 965.12 968.69 972.92 973.32 975.07 eigval : 982.32 988.44 991.84 998.44 999.65 1001.57 eigval : 1002.03 1006.42 1007.46 1008.15 1012.88 1030.79 eigval : 1033.19 1041.73 1043.06 1044.87 1050.37 1053.83 eigval : 1077.68 1084.77 1086.22 1088.94 1102.81 1112.44 eigval : 1117.59 1120.91 1125.41 1127.70 1130.71 1133.78 eigval : 1147.01 1150.37 1154.46 1166.91 1169.85 1172.78 eigval : 1177.49 1179.60 1183.14 1187.94 1189.21 1190.49 eigval : 1195.19 1199.82 1204.41 1207.30 1209.34 1215.10 eigval : 1221.36 1222.73 1224.91 1227.92 1229.87 1231.50 eigval : 1233.63 1238.97 1243.02 1245.41 1254.99 1263.16 eigval : 1266.30 1274.56 1280.56 1289.85 1291.06 1294.32 eigval : 1296.41 1298.05 1305.22 1324.18 1325.20 1328.87 eigval : 1332.33 1336.67 1337.12 1338.31 1341.78 1347.16 eigval : 1348.18 1349.47 1366.58 1369.57 1369.66 1372.06 eigval : 1398.95 1400.92 1408.70 1412.10 1417.95 1424.25 eigval : 1432.15 1441.50 1442.17 1443.26 1446.61 1447.41 eigval : 1448.44 1450.64 1451.63 1454.75 1457.05 1458.35 eigval : 1458.96 1460.10 1460.53 1462.55 1463.43 1463.73 eigval : 1467.77 1469.60 1482.98 1493.10 1501.48 1505.72 eigval : 1511.06 1521.36 1527.90 1528.69 1537.35 1540.76 eigval : 1547.62 1555.81 1556.94 1562.79 1565.96 1567.08 eigval : 1579.87 1586.29 1659.55 1691.00 1706.62 1710.46 eigval : 2812.68 2861.04 2892.80 2920.13 2924.69 2931.15 eigval : 2933.64 2936.98 2937.84 2945.17 2970.93 2973.64 eigval : 2980.17 2980.87 2983.68 2990.54 2995.15 3016.17 eigval : 3024.08 3025.40 3027.92 3031.05 3032.13 3034.73 eigval : 3045.69 3066.35 3066.76 3067.35 3074.80 3082.69 eigval : 3083.10 3089.56 3094.89 3097.42 3097.72 3101.26 eigval : 3103.10 3104.94 3107.84 3108.14 3111.25 3116.05 eigval : 3125.97 3128.88 3132.55 3137.14 3380.40 3393.54 eigval : 3401.00 3407.57 3411.38 reduced masses (amu) 1: 13.86 2: 16.86 3: 15.73 4: 19.60 5: 18.35 6: 24.21 7: 13.96 8: 13.63 9: 13.71 10: 13.53 11: 13.70 12: 13.64 13: 15.19 14: 15.10 15: 14.61 16: 13.65 17: 12.64 18: 14.88 19: 10.55 20: 9.83 21: 13.49 22: 13.44 23: 14.86 24: 11.57 25: 12.77 26: 13.44 27: 13.02 28: 12.57 29: 14.96 30: 11.34 31: 9.69 32: 8.62 33: 3.82 34: 11.01 35: 11.66 36: 11.92 37: 12.69 38: 13.80 39: 12.34 40: 12.80 41: 12.10 42: 15.37 43: 3.43 44: 14.97 45: 12.10 46: 11.83 47: 12.54 48: 12.63 49: 14.40 50: 12.82 51: 13.38 52: 12.88 53: 13.05 54: 16.70 55: 13.57 56: 12.78 57: 12.79 58: 13.10 59: 13.44 60: 18.79 61: 19.54 62: 14.84 63: 11.00 64: 13.78 65: 25.15 66: 12.64 67: 16.77 68: 16.65 69: 20.09 70: 22.77 71: 13.22 72: 26.04 73: 19.71 74: 14.11 75: 14.36 76: 13.38 77: 12.15 78: 13.74 79: 18.49 80: 12.62 81: 15.89 82: 12.61 83: 17.92 84: 14.59 85: 10.35 86: 11.68 87: 11.95 88: 13.07 89: 11.38 90: 11.35 91: 16.11 92: 9.62 93: 12.92 94: 10.57 95: 14.49 96: 11.11 97: 11.53 98: 12.48 99: 5.75 100: 12.04 101: 11.87 102: 11.48 103: 11.23 104: 10.26 105: 10.37 106: 9.43 107: 10.21 108: 10.68 109: 9.30 110: 6.61 111: 10.87 112: 11.84 113: 11.28 114: 12.29 115: 10.49 116: 10.14 117: 11.94 118: 11.24 119: 11.37 120: 10.70 121: 11.64 122: 12.30 123: 10.99 124: 11.85 125: 8.30 126: 10.93 127: 3.71 128: 11.04 129: 11.20 130: 11.64 131: 11.47 132: 11.86 133: 11.68 134: 11.73 135: 11.46 136: 11.28 137: 12.01 138: 11.95 139: 11.91 140: 11.90 141: 11.69 142: 11.20 143: 11.79 144: 10.86 145: 10.72 146: 9.92 147: 12.73 148: 12.28 149: 12.86 150: 9.59 151: 4.63 152: 4.87 153: 7.47 154: 4.88 155: 7.43 156: 4.51 157: 4.11 158: 8.84 159: 6.43 160: 3.84 161: 4.66 162: 3.50 163: 3.82 164: 3.52 165: 5.92 166: 3.46 167: 3.92 168: 3.10 169: 3.37 170: 3.52 171: 6.76 172: 3.51 173: 9.16 174: 9.50 175: 3.70 176: 3.47 177: 8.43 178: 9.74 179: 8.68 180: 11.43 181: 8.21 182: 9.73 183: 10.07 184: 10.94 185: 9.06 186: 11.03 187: 10.73 188: 8.99 189: 11.62 190: 5.91 191: 5.43 192: 6.68 193: 6.34 194: 7.63 195: 10.39 196: 7.40 197: 6.69 198: 7.41 199: 9.02 200: 6.88 201: 8.55 202: 8.82 203: 7.67 204: 7.75 205: 8.76 206: 6.56 207: 7.72 208: 4.71 209: 8.24 210: 8.63 211: 6.90 212: 6.81 213: 4.65 214: 2.64 215: 7.04 216: 6.84 217: 4.59 218: 5.04 219: 4.33 220: 5.27 221: 4.59 222: 7.39 223: 5.74 224: 7.44 225: 6.89 226: 5.57 227: 5.85 228: 5.61 229: 6.40 230: 7.13 231: 3.15 232: 5.86 233: 4.58 234: 6.08 235: 4.20 236: 4.67 237: 5.14 238: 4.45 239: 4.74 240: 4.65 241: 4.26 242: 3.45 243: 7.42 244: 6.30 245: 6.31 246: 8.13 247: 4.19 248: 7.22 249: 9.46 250: 7.49 251: 8.82 252: 7.18 253: 10.28 254: 4.81 255: 10.38 256: 4.73 257: 9.10 258: 6.49 259: 8.45 260: 11.29 261: 10.41 262: 5.87 263: 10.75 264: 10.19 265: 6.79 266: 8.50 267: 3.75 268: 7.91 269: 5.75 270: 4.13 271: 9.29 272: 10.88 273: 10.30 274: 3.18 275: 10.73 276: 10.40 277: 8.64 278: 6.40 279: 2.58 280: 3.07 281: 3.47 282: 9.58 283: 2.37 284: 3.47 285: 7.97 286: 4.44 287: 6.18 288: 4.63 289: 4.03 290: 5.86 291: 5.17 292: 4.65 293: 7.88 294: 2.62 295: 5.28 296: 6.12 297: 2.21 298: 10.24 299: 3.59 300: 11.19 301: 11.75 302: 10.82 303: 9.12 304: 4.15 305: 11.75 306: 2.04 307: 11.69 308: 11.55 309: 11.65 310: 11.86 311: 11.94 312: 11.63 313: 11.60 314: 11.68 315: 13.28 316: 13.21 317: 13.17 318: 13.18 319: 1.75 320: 1.96 321: 1.48 322: 1.87 323: 1.74 324: 1.75 325: 1.81 326: 1.76 327: 1.67 328: 1.57 329: 1.73 330: 1.96 331: 1.65 332: 1.72 333: 1.52 334: 1.74 335: 1.74 336: 1.80 337: 1.74 338: 1.84 339: 1.91 340: 1.58 341: 1.52 342: 1.78 343: 1.55 344: 1.82 345: 1.75 346: 1.75 347: 1.79 348: 1.82 349: 1.81 350: 1.84 351: 1.83 352: 1.80 353: 1.79 354: 1.85 355: 1.83 356: 1.82 357: 1.89 358: 1.88 359: 1.86 360: 1.82 361: 1.90 362: 1.82 363: 1.84 364: 1.85 365: 1.28 366: 2.03 367: 1.83 368: 2.01 369: 1.83 IR intensities (km·mol⁻¹) 1: 29.21 2: 57.75 3: 44.26 4: 9.91 5: 19.24 6: 92.96 7:268.52 8:149.33 9: 14.98 10: 23.74 11: 76.59 12: 28.06 13:130.70 14: 21.14 15: 68.45 16: 13.37 17: 53.79 18:124.89 19: 3.92 20: 11.85 21: 2.24 22: 29.63 23: 57.79 24: 66.69 25: 83.03 26: 4.79 27: 8.21 28: 23.69 29: 5.87 30: 22.57 31: 11.01 32: 3.42 33:127.48 34: 38.62 35: 6.49 36: 18.77 37: 10.74 38: 8.62 39: 23.62 40: 80.43 41: 71.19 42: 50.19 43: 57.42 44: 25.08 45: 4.15 46: 45.81 47: 29.63 48: 53.92 49: 20.92 50:198.13 51: 9.56 52: 23.27 53: 24.72 54: 87.35 55: 21.20 56: 2.94 57:250.50 58: 15.38 59: 15.00 60: 10.03 61: 8.28 62: 37.26 63:206.67 64:125.69 65: 18.97 66:216.08 67: 10.36 68: 40.37 69: 7.15 70:296.01 71: 7.76 72:140.08 73:102.59 74: 4.42 75: 23.46 76: 40.85 77:162.19 78: 40.02 79: 28.56 80: 39.87 81: 58.90 82: 2.92 83:122.74 84: 75.20 85: 36.27 86: 44.44 87:101.01 88: 3.36 89:149.30 90: 49.28 91: 18.98 92: 86.65 93:214.84 94: 24.20 95:136.51 96: 68.90 97: 5.46 98: 76.97 99: 32.70 100: 44.02 101: 30.04 102:257.42 103: 71.02 104: 1.95 105: 24.02 106: 49.29 107: 34.78 108: 39.20 109: 19.95 110: 75.77 111: 40.75 112: 6.35 113:152.18 114:104.17 115: 83.95 116: 39.98 117: 9.02 118: 16.66 119: 34.01 120: 15.86 121: 56.42 122: 18.83 123: 34.02 124: 0.50 125: 8.28 126: 9.91 127: 26.48 128: 11.56 129: 75.62 130: 83.73 131: 13.78 132: 38.92 133: 45.50 134: 58.59 135:110.33 136: 27.36 137: 15.06 138:117.08 139:241.50 140: 71.30 141:191.30 142: 16.37 143:325.06 144: 15.94 145:244.45 146: 38.79 147:640.80 148:278.45 149:139.51 150: 17.98 151:113.19 152:157.69 153: 66.99 154:355.59 155: 18.56 156:138.81 157: 3.23 158: 72.66 159:236.00 160:366.60 161:286.04 162: 33.76 163:245.02 164: 4.40 165: 3.66 166: 99.79 167:920.34 168: 45.94 169:304.02 170: 12.81 171: 35.20 172: 2.87 173:262.07 174:127.16 175: 30.40 176: 14.63 177: 40.10 178:144.84 179:437.60 180: 22.80 181:381.54 182: 18.82 183: 42.54 184: 29.39 185: 59.83 186: 64.56 187:148.84 188:146.12 189: 17.91 190: 37.95 191:138.33 192: 88.82 193: 97.29 194: 69.62 195: 23.76 196: 83.71 197: 6.01 198:392.77 199: 44.45 200: 24.05 201: 70.53 202: 0.87 203: 48.27 204: 19.75 205: 35.35 206:****** 207:297.86 208:143.98 209:340.77 210:679.08 211:523.96 212: 97.42 213: 62.36 214:115.80 215:996.27 216: 17.71 217:175.71 218:117.63 219:454.47 220:419.63 221: 74.27 222:373.79 223: 84.77 224:692.71 225:644.22 226: 35.74 227:198.44 228:218.76 229:252.87 230:533.12 231:278.11 232:284.25 233:172.99 234:118.26 235: 12.84 236: 40.59 237:****** 238: 74.70 239: 0.81 240: 18.95 241:105.79 242:121.61 243:818.74 244:251.07 245:398.98 246:411.41 247:173.89 248:405.19 249: 51.05 250:349.06 251: 0.92 252: 86.93 253:236.11 254: 70.32 255: 92.10 256: 26.14 257: 22.66 258:263.75 259:319.09 260: 3.66 261:573.42 262:362.24 263:503.50 264: 61.23 265:629.86 266:871.91 267:142.14 268:471.39 269:410.69 270:142.91 271:****** 272:829.41 273:330.50 274:380.40 275:686.43 276: 69.16 277:473.18 278:****** 279: 16.51 280:156.86 281:977.46 282: 32.95 283: 93.37 284:596.01 285:155.73 286:132.69 287:861.25 288:****** 289: 61.93 290:402.35 291:197.95 292:308.94 293:116.74 294: 24.21 295:522.61 296:437.19 297:398.13 298:****** 299:****** 300:395.05 301: 71.66 302:****** 303:760.48 304:302.23 305:197.95 306: 89.62 307:130.85 308: 58.67 309:293.16 310:****** 311:248.73 312:892.83 313:221.25 314:314.48 315:****** 316:927.63 317:456.84 318:691.63 319: 70.69 320: 20.82 321: 84.15 322:271.22 323: 42.47 324: 66.43 325: 44.40 326:445.42 327:****** 328:196.40 329: 33.84 330: 57.99 331:331.33 332: 51.44 333: 7.55 334:129.05 335:****** 336: 87.33 337:618.13 338:112.04 339: 72.65 340: 24.44 341: 12.78 342:130.93 343: 30.59 344:237.66 345: 63.37 346:609.74 347: 13.96 348:225.32 349: 45.30 350:229.62 351: 16.79 352: 89.60 353:339.43 354:****** 355:312.95 356: 63.34 357: 58.14 358: 91.42 359: 31.21 360:235.28 361:519.71 362: 40.15 363:124.33 364:398.20 365:604.67 366: 28.40 367:108.12 368:199.49 369:101.71 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: 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360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 17.125502036774854 inverting freq 2 8.1016151065481754 ................................................... : SETUP : :.................................................: : # frequencies 363 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 17.13 -2.06986 ( 1.36%) -1.37394 ( 98.64%) -1.38339 2 8.10 -2.51320 ( 0.07%) -1.59566 ( 99.93%) -1.59630 3 12.78 -2.24311 ( 0.43%) -1.46060 ( 99.57%) -1.46393 4 17.47 -2.05823 ( 1.47%) -1.36813 ( 98.53%) -1.37825 5 18.72 -2.01701 ( 1.93%) -1.34751 ( 98.07%) -1.36042 6 24.91 -1.84794 ( 5.81%) -1.26290 ( 94.19%) -1.29687 7 30.80 -1.72254 ( 12.58%) -1.20011 ( 87.42%) -1.26584 8 34.48 -1.65576 ( 18.44%) -1.16665 ( 81.56%) -1.25685 9 34.62 -1.65341 ( 18.68%) -1.16547 ( 81.32%) -1.25663 10 37.07 -1.61299 ( 23.20%) -1.14521 ( 76.80%) -1.25372 11 39.58 -1.57424 ( 28.19%) -1.12578 ( 71.81%) -1.25222 12 40.53 -1.56019 ( 30.16%) -1.11873 ( 69.84%) -1.25187 13 42.55 -1.53146 ( 34.41%) -1.10432 ( 65.59%) -1.25130 14 46.40 -1.48035 ( 42.59%) -1.07867 ( 57.41%) -1.24973 15 50.99 -1.42475 ( 51.96%) -1.05074 ( 48.04%) -1.24507 16 58.12 -1.34766 ( 64.61%) -1.01197 ( 35.39%) -1.22885 17 62.04 -1.30927 ( 70.32%) -0.99265 ( 29.68%) -1.21531 18 65.07 -1.28121 ( 74.15%) -0.97850 ( 25.85%) -1.20296 19 70.73 -1.23221 ( 80.02%) -0.95378 ( 19.98%) -1.17658 20 74.26 -1.20366 ( 82.95%) -0.93936 ( 17.05%) -1.15860 21 78.24 -1.17312 ( 85.70%) -0.92392 ( 14.30%) -1.13749 22 79.06 -1.16700 ( 86.21%) -0.92082 ( 13.79%) -1.13305 23 81.17 -1.15158 ( 87.41%) -0.91302 ( 12.59%) -1.12155 24 83.71 -1.13357 ( 88.71%) -0.90389 ( 11.29%) -1.10763 25 87.27 -1.10925 ( 90.27%) -0.89156 ( 9.73%) -1.08807 26 88.65 -1.10007 ( 90.81%) -0.88690 ( 9.19%) -1.08048 27 94.01 -1.06583 ( 92.59%) -0.86950 ( 7.41%) -1.05128 28 94.54 -1.06254 ( 92.75%) -0.86783 ( 7.25%) -1.04841 29 98.19 -1.04051 ( 93.70%) -0.85661 ( 6.30%) -1.02893 30 101.61 -1.02063 ( 94.46%) -0.84648 ( 5.54%) -1.01098 31 103.78 -1.00837 ( 94.89%) -0.84022 ( 5.11%) -0.99978 32 113.71 -0.95546 ( 96.40%) -0.81316 ( 3.60%) -0.95033 33 119.33 -0.92761 ( 97.01%) -0.79886 ( 2.99%) -0.92376 34 121.35 -0.91793 ( 97.20%) -0.79388 ( 2.80%) -0.91445 35 125.33 -0.89935 ( 97.53%) -0.78432 ( 2.47%) -0.89651 36 128.82 -0.88361 ( 97.78%) -0.77620 ( 2.22%) -0.88122 37 132.30 -0.86830 ( 98.00%) -0.76829 ( 2.00%) -0.86630 38 136.54 -0.85027 ( 98.23%) -0.75895 ( 1.77%) -0.84865 39 139.59 -0.83766 ( 98.38%) -0.75241 ( 1.62%) -0.83628 40 152.18 -0.78853 ( 98.85%) -0.72681 ( 1.15%) -0.78782 41 158.14 -0.76682 ( 99.01%) -0.71544 ( 0.99%) -0.76631 42 163.13 -0.74930 ( 99.13%) -0.70623 ( 0.87%) -0.74892 43 170.08 -0.72587 ( 99.26%) -0.69388 ( 0.74%) -0.72564 44 172.00 -0.71960 ( 99.29%) -0.69056 ( 0.71%) -0.71940 45 175.12 -0.70955 ( 99.34%) -0.68523 ( 0.66%) -0.70939 46 179.48 -0.69583 ( 99.40%) -0.67794 ( 0.60%) -0.69572 47 185.33 -0.67800 ( 99.47%) -0.66844 ( 0.53%) -0.67795 48 186.46 -0.67465 ( 99.49%) -0.66664 ( 0.51%) -0.67461 49 192.30 -0.65760 ( 99.54%) -0.65751 ( 0.46%) -0.65760 50 194.58 -0.65109 ( 99.57%) -0.65401 ( 0.43%) -0.65110 51 202.27 -0.62979 ( 99.63%) -0.64253 ( 0.37%) -0.62984 52 214.38 -0.59811 ( 99.70%) -0.62530 ( 0.30%) -0.59819 53 216.89 -0.59180 ( 99.72%) -0.62185 ( 0.28%) -0.59188 54 221.73 -0.57989 ( 99.74%) -0.61532 ( 0.26%) -0.57998 55 227.71 -0.56557 ( 99.77%) -0.60743 ( 0.23%) -0.56567 56 237.14 -0.54389 ( 99.80%) -0.59541 ( 0.20%) -0.54399 57 244.60 -0.52748 ( 99.83%) -0.58623 ( 0.17%) -0.52758 58 251.60 -0.51263 ( 99.84%) -0.57788 ( 0.16%) -0.51273 59 258.01 -0.49946 ( 99.86%) -0.57043 ( 0.14%) -0.49956 60 272.57 -0.47104 ( 99.89%) -0.55416 ( 0.11%) -0.47113 61 276.06 -0.46450 ( 99.89%) -0.55039 ( 0.11%) -0.46459 62 280.47 -0.45641 ( 99.90%) -0.54570 ( 0.10%) -0.45650 63 289.81 -0.43979 ( 99.91%) -0.53599 ( 0.09%) -0.43987 64 292.10 -0.43582 ( 99.91%) -0.53366 ( 0.09%) -0.43591 65 298.37 -0.42517 ( 99.92%) -0.52737 ( 0.08%) -0.42525 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.186E+34 41863.195 246.267 266.346 ROT 0.174E+09 888.752 2.981 40.689 INT 0.324E+42 42751.947 249.248 307.035 TR 0.337E+29 1481.254 4.968 46.754 TOT 44233.2013 254.2158 353.7883 1480.2503 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.704901E-01 0.100255E+01 0.168096E+00 0.834451E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -207.540048531081 Eh :: ::.................................................:: :: total energy -208.374499314101 Eh :: :: zero point energy 0.932056935256 Eh :: :: G(RRHO) w/o ZPVE -0.097606152236 Eh :: :: G(RRHO) contrib. 0.834450783020 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -208.374499314101 Eh | | TOTAL ENTHALPY -207.371952285761 Eh | | TOTAL FREE ENERGY -207.540048531081 Eh | | GRADIENT NORM 0.000350780455 Eh/α | | HOMO-LUMO GAP 0.053180603223 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -6- hessian_numhess: Hessian element 320 221 is not symmetric: 2.802273E-04 1.084722E-02 -5- hessian_numhess: Hessian element 221 320 is not symmetric: 1.084722E-02 2.802273E-04 -4- hessian_numhess: Hessian element 221 93 is not symmetric: -9.742581E-03 3.482678E-04 -3- hessian_numhess: Hessian element 160 154 is not symmetric: 1.044295E-02 -1.584172E-04 -2- hessian_numhess: Hessian element 154 160 is not symmetric: -1.584172E-04 1.044295E-02 -1- hessian_numhess: Hessian element 93 221 is not symmetric: 3.482678E-04 -9.742581E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:34.942 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 25.033 sec * cpu-time: 0 d, 0 h, 15 min, 53.518 sec * ratio c/w: 11.214 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.687 sec * cpu-time: 0 d, 0 h, 0 min, 7.880 sec * ratio c/w: 11.464 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.637 sec * cpu-time: 0 d, 0 h, 4 min, 40.273 sec * ratio c/w: 10.933 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 56.665 sec * cpu-time: 0 d, 0 h, 11 min, 0.351 sec * ratio c/w: 11.654 speedup