----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:52.388 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 238 : : # atomic orbitals 237 : : # shells 137 : : # electrons 245 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -133.6964541 -0.133696E+03 0.410E-05 0.05 0.0 T 2 -133.6964541 0.345216E-08 0.193E-04 0.05 55.2 T 3 -133.6964541 -0.327211E-08 0.521E-05 0.05 204.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7090803 -19.2951 ... ... ... ... 117 2.0000 -0.3873113 -10.5393 118 2.0000 -0.3844865 -10.4624 119 2.0000 -0.3695336 -10.0555 120 2.0000 -0.3634435 -9.8898 121 2.0000 -0.3628614 -9.8740 122 2.0000 -0.3615630 -9.8386 123 0.7158 -0.2886652 -7.8550 (HOMO) 124 0.2442 -0.2867143 -7.8019 (LUMO) 125 0.0398 -0.2847639 -7.7488 126 0.0002 -0.2798965 -7.6164 127 -0.2642078 -7.1895 128 -0.2516079 -6.8466 ... ... ... 237 1.4929989 40.6266 ------------------------------------------------------------- HL-Gap 0.0019510 Eh 0.0531 eV Fermi-level -0.3064509 Eh -8.3390 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.002 sec ( 2.380%) Dispersion ... 0 min, 0.002 sec ( 1.696%) classical contributions ... 0 min, 0.000 sec ( 0.274%) integral evaluation ... 0 min, 0.010 sec ( 11.271%) iterations ... 0 min, 0.041 sec ( 45.106%) molecular gradient ... 0 min, 0.035 sec ( 38.528%) printout ... 0 min, 0.001 sec ( 0.720%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.879698153466 Eh :: :: total w/o Gsasa/hb -131.840804171481 Eh :: :: gradient norm 0.081302128703 Eh/a0 :: :: HOMO-LUMO gap 0.053088059145 eV :: ::.................................................:: :: SCC energy -133.696454149357 Eh :: :: -> isotropic ES 0.170699513683 Eh :: :: -> anisotropic ES 0.023859615479 Eh :: :: -> anisotropic XC 0.101988887784 Eh :: :: -> dispersion -0.138157918173 Eh :: :: -> Gsolv -0.075527139016 Eh :: :: -> Gelec -0.036633157031 Eh :: :: -> Gsasa -0.043417861857 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.809073999028 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 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : 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 1.0001882999412952E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010103 0.010220 0.010433 0.010467 0.010660 0.010745 0.010854 0.010991 0.011027 0.011132 0.011331 Highest eigenvalues 2.052791 2.062193 2.062962 2.125713 2.127051 2.128954 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.6964541 -0.133696E+03 0.285E-05 0.05 0.0 T 2 -133.6964541 0.138022E-08 0.180E-04 0.05 59.3 T 3 -133.6964541 -0.138749E-08 0.236E-05 0.05 451.6 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.036 sec * total energy : -131.8796982 Eh change -0.2112301E-09 Eh gradient norm : 0.0813025 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3700056 α lambda -0.1805964E-01 maximum displ.: 0.0898460 α in ANC's #136, #19, #46, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.7945538 -0.133795E+03 0.290E-01 0.02 0.0 T 2 -133.7407804 0.537734E-01 0.166E+00 0.25 1.0 T 3 -133.7866254 -0.458450E-01 0.346E-01 0.14 1.0 T 4 -133.7946308 -0.800546E-02 0.162E-01 0.03 1.0 T 5 -133.7930264 0.160445E-02 0.225E-01 0.07 1.0 T 6 -133.7955766 -0.255025E-02 0.160E-01 0.03 1.0 T 7 -133.7978536 -0.227695E-02 0.617E-02 0.05 1.0 T 8 -133.7980304 -0.176820E-03 0.200E-02 0.05 1.0 T 9 -133.7980439 -0.134944E-04 0.555E-03 0.05 1.9 T 10 -133.7980418 0.212724E-05 0.736E-03 0.05 1.4 T 11 -133.7980442 -0.242576E-05 0.295E-03 0.05 3.6 T 12 -133.7980445 -0.304382E-06 0.144E-03 0.05 7.4 T 13 -133.7980445 0.169282E-07 0.104E-03 0.05 10.2 T 14 -133.7980446 -0.496557E-07 0.384E-04 0.05 27.8 T 15 -133.7980446 -0.553069E-08 0.182E-04 0.05 58.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.035 sec * total energy : -131.8920843 Eh change -0.1238611E-01 Eh gradient norm : 0.0293557 Eh/α predicted -0.1026762E-01 ( -17.10%) displ. norm : 0.4388579 α lambda -0.6441256E-02 maximum displ.: 0.1339413 α in ANC's #19, #25, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.8479216 -0.133848E+03 0.311E-01 0.01 0.0 T 2 -133.8034840 0.444376E-01 0.165E+00 0.22 1.0 T 3 -133.8402392 -0.367552E-01 0.327E-01 0.12 1.0 T 4 -133.8506101 -0.103709E-01 0.195E-01 0.04 1.0 T 5 -133.8512753 -0.665209E-03 0.134E-01 0.03 1.0 T 6 -133.8495513 0.172396E-02 0.180E-01 0.06 1.0 T 7 -133.8523624 -0.281109E-02 0.489E-02 0.04 1.0 T 8 -133.8524404 -0.779735E-04 0.309E-02 0.04 1.0 T 9 -133.8524762 -0.357921E-04 0.146E-02 0.05 1.0 T 10 -133.8524825 -0.628698E-05 0.112E-02 0.04 1.0 T 11 -133.8524881 -0.556468E-05 0.667E-03 0.05 1.6 T 12 -133.8524888 -0.714805E-06 0.168E-03 0.05 6.4 T 13 -133.8524888 -0.358819E-07 0.145E-03 0.05 7.3 T 14 -133.8524890 -0.196013E-06 0.659E-04 0.05 16.2 T 15 -133.8524890 -0.834225E-08 0.335E-04 0.05 31.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.036 sec * total energy : -131.8959621 Eh change -0.3877857E-02 Eh gradient norm : 0.0142843 Eh/α predicted -0.3840909E-02 ( -0.95%) displ. norm : 0.5190743 α lambda -0.3873036E-02 maximum displ.: 0.1611680 α in ANC's #11, #19, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.8657682 -0.133866E+03 0.322E-01 0.03 0.0 T 2 -133.8339205 0.318478E-01 0.123E+00 0.18 1.0 T 3 -133.8635913 -0.296709E-01 0.238E-01 0.03 1.0 T 4 -133.8683528 -0.476142E-02 0.121E-01 0.06 1.0 T 5 -133.8573526 0.110001E-01 0.299E-01 0.04 1.0 T 6 -133.8680748 -0.107222E-01 0.122E-01 0.07 1.0 T 7 -133.8695043 -0.142950E-02 0.605E-02 0.04 1.0 T 8 -133.8699642 -0.459868E-03 0.240E-02 0.04 1.0 T 9 -133.8699764 -0.122514E-04 0.101E-02 0.04 1.1 T 10 -133.8699841 -0.767873E-05 0.438E-03 0.04 2.4 T 11 -133.8699836 0.493314E-06 0.321E-03 0.04 3.3 T 12 -133.8699840 -0.396749E-06 0.350E-03 0.04 3.0 T 13 -133.8699844 -0.447852E-06 0.136E-03 0.04 7.8 T 14 -133.8699847 -0.220174E-06 0.354E-04 0.04 30.1 T 15 -133.8699847 0.793574E-08 0.517E-04 0.04 20.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.036 sec * total energy : -131.8971642 Eh change -0.1202125E-02 Eh gradient norm : 0.0239832 Eh/α predicted -0.2458292E-02 ( 104.50%) displ. norm : 0.3323961 α lambda -0.2982328E-02 maximum displ.: 0.1057393 α in ANC's #7, #25, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.8623029 -0.133862E+03 0.144E-01 0.03 0.0 T 2 -133.8520644 0.102386E-01 0.533E-01 0.11 1.0 T 3 -133.8628231 -0.107588E-01 0.763E-02 0.04 1.0 T 4 -133.8617388 0.108430E-02 0.995E-02 0.06 1.0 T 5 -133.8604017 0.133712E-02 0.138E-01 0.02 1.0 T 6 -133.8616545 -0.125284E-02 0.981E-02 0.05 1.0 T 7 -133.8628594 -0.120486E-02 0.381E-02 0.04 1.0 T 8 -133.8630083 -0.148894E-03 0.953E-03 0.04 1.1 T 9 -133.8630091 -0.764871E-06 0.589E-03 0.04 1.8 T 10 -133.8630101 -0.106949E-05 0.143E-03 0.04 7.4 T 11 -133.8630101 -0.655581E-08 0.163E-03 0.04 6.5 T 12 -133.8630102 -0.869313E-07 0.668E-04 0.04 16.0 T 13 -133.8630102 -0.989903E-08 0.230E-04 0.04 46.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.035 sec * total energy : -131.8991337 Eh change -0.1969411E-02 Eh gradient norm : 0.0103131 Eh/α predicted -0.1655920E-02 ( -15.92%) displ. norm : 0.4399672 α lambda -0.1564222E-02 maximum displ.: 0.1708724 α in ANC's #12, #13, #25, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.8537947 -0.133854E+03 0.144E-01 0.03 0.0 T 2 -133.8414328 0.123619E-01 0.499E-01 0.12 1.0 T 3 -133.8520201 -0.105873E-01 0.149E-01 0.02 1.0 T 4 -133.8503930 0.162711E-02 0.158E-01 0.08 1.0 T 5 -133.8536993 -0.330625E-02 0.781E-02 0.03 1.0 T 6 -133.8539105 -0.211249E-03 0.628E-02 0.03 1.0 T 7 -133.8542959 -0.385383E-03 0.207E-02 0.04 1.0 T 8 -133.8543501 -0.542572E-04 0.793E-03 0.04 1.3 T 9 -133.8543530 -0.286753E-05 0.280E-03 0.04 3.8 T 10 -133.8543533 -0.280954E-06 0.144E-03 0.04 7.4 T 11 -133.8543531 0.166872E-06 0.190E-03 0.04 5.6 T 12 -133.8543533 -0.165902E-06 0.707E-04 0.04 15.1 T 13 -133.8543533 -0.471253E-07 0.205E-04 0.04 51.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.036 sec * total energy : -131.9003120 Eh change -0.1178372E-02 Eh gradient norm : 0.0089225 Eh/α predicted -0.9335076E-03 ( -20.78%) displ. norm : 0.5515021 α lambda -0.1397213E-02 maximum displ.: 0.2533771 α in ANC's #12, #13, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.8496180 -0.133850E+03 0.127E-01 0.03 0.0 T 2 -133.8354808 0.141371E-01 0.414E-01 0.12 1.0 T 3 -133.8459037 -0.104228E-01 0.182E-01 0.02 1.0 T 4 -133.8468461 -0.942427E-03 0.147E-01 0.07 1.0 T 5 -133.8498695 -0.302337E-02 0.592E-02 0.03 1.0 T 6 -133.8500735 -0.204015E-03 0.347E-02 0.03 1.0 T 7 -133.8500485 0.249982E-04 0.290E-02 0.03 1.0 T 8 -133.8501533 -0.104801E-03 0.593E-03 0.04 1.8 T 9 -133.8501570 -0.375750E-05 0.233E-03 0.03 4.6 T 10 -133.8501571 -0.704153E-07 0.109E-03 0.03 9.8 T 11 -133.8501571 0.162817E-07 0.843E-04 0.03 12.6 T 12 -133.8501572 -0.667830E-07 0.344E-04 0.03 31.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.037 sec * total energy : -131.9014344 Eh change -0.1122348E-02 Eh gradient norm : 0.0090715 Eh/α predicted -0.9110914E-03 ( -18.82%) displ. norm : 0.6323875 α lambda -0.1325079E-02 maximum displ.: 0.3189259 α in ANC's #12, #13, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.8513502 -0.133851E+03 0.128E-01 0.02 0.0 T 2 -133.8393548 0.119954E-01 0.371E-01 0.11 1.0 T 3 -133.8449375 -0.558265E-02 0.224E-01 0.03 1.0 T 4 -133.8488496 -0.391215E-02 0.141E-01 0.06 1.0 T 5 -133.8514301 -0.258053E-02 0.672E-02 0.03 1.0 T 6 -133.8517668 -0.336704E-03 0.324E-02 0.03 1.0 T 7 -133.8516805 0.863677E-04 0.293E-02 0.03 1.0 T 8 -133.8518036 -0.123120E-03 0.483E-03 0.03 2.2 T 9 -133.8518055 -0.194035E-05 0.246E-03 0.03 4.3 T 10 -133.8518056 -0.907394E-07 0.112E-03 0.03 9.5 T 11 -133.8518056 0.670610E-09 0.883E-04 0.03 12.1 T 12 -133.8518057 -0.692778E-07 0.499E-04 0.03 21.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.036 sec * total energy : -131.9024997 Eh change -0.1065280E-02 Eh gradient norm : 0.0089536 Eh/α predicted -0.9274992E-03 ( -12.93%) displ. norm : 0.5955776 α lambda -0.1107795E-02 maximum displ.: 0.3024917 α in ANC's #12, #7, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.8572322 -0.133857E+03 0.935E-02 0.02 0.0 T 2 -133.8489446 0.828758E-02 0.267E-01 0.10 1.0 T 3 -133.8523444 -0.339985E-02 0.187E-01 0.03 1.0 T 4 -133.8566354 -0.429102E-02 0.821E-02 0.04 1.0 T 5 -133.8571063 -0.470826E-03 0.677E-02 0.03 1.0 T 6 -133.8574782 -0.371978E-03 0.225E-02 0.03 1.0 T 7 -133.8574554 0.228089E-04 0.203E-02 0.03 1.0 T 8 -133.8575039 -0.484617E-04 0.274E-03 0.03 3.9 T 9 -133.8575044 -0.477233E-06 0.181E-03 0.03 5.9 T 10 -133.8575044 -0.242524E-07 0.783E-04 0.03 13.6 T 11 -133.8575044 -0.279512E-07 0.391E-04 0.03 27.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.036 sec * total energy : -131.9033932 Eh change -0.8935406E-03 Eh gradient norm : 0.0067382 Eh/α predicted -0.7503731E-03 ( -16.02%) displ. norm : 0.6146144 α lambda -0.9306236E-03 maximum displ.: 0.3021467 α in ANC's #12, #7, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.8618807 -0.133862E+03 0.948E-02 0.02 0.0 T 2 -133.8551416 0.673909E-02 0.254E-01 0.09 1.0 T 3 -133.8550151 0.126426E-03 0.213E-01 0.04 1.0 T 4 -133.8619073 -0.689215E-02 0.509E-02 0.04 1.0 T 5 -133.8617047 0.202583E-03 0.653E-02 0.03 1.0 T 6 -133.8620157 -0.310968E-03 0.306E-02 0.03 1.0 T 7 -133.8620917 -0.759823E-04 0.129E-02 0.03 1.0 T 8 -133.8621048 -0.131318E-04 0.268E-03 0.03 4.0 T 9 -133.8621054 -0.624520E-06 0.157E-03 0.03 6.8 T 10 -133.8621055 -0.334174E-07 0.613E-04 0.03 17.4 T 11 -133.8621055 0.448821E-08 0.385E-04 0.03 27.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.036 sec * total energy : -131.9041287 Eh change -0.7355151E-03 Eh gradient norm : 0.0049735 Eh/α predicted -0.6410855E-03 ( -12.84%) displ. norm : 0.5840503 α lambda -0.7529258E-03 maximum displ.: 0.2678106 α in ANC's #12, #7, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.8648123 -0.133865E+03 0.755E-02 0.03 0.0 T 2 -133.8584878 0.632444E-02 0.200E-01 0.09 1.0 T 3 -133.8617152 -0.322737E-02 0.146E-01 0.03 1.0 T 4 -133.8648782 -0.316301E-02 0.673E-02 0.03 1.0 T 5 -133.8649531 -0.748825E-04 0.193E-02 0.03 1.0 T 6 -133.8648871 0.660131E-04 0.292E-02 0.03 1.0 T 7 -133.8649674 -0.803489E-04 0.540E-03 0.03 2.0 T 8 -133.8649707 -0.320787E-05 0.187E-03 0.03 5.7 T 9 -133.8649706 0.438669E-07 0.157E-03 0.03 6.8 T 10 -133.8649709 -0.240383E-06 0.472E-04 0.03 22.6 T 11 -133.8649709 -0.959099E-08 0.239E-04 0.03 44.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.036 sec * total energy : -131.9046487 Eh change -0.5199637E-03 Eh gradient norm : 0.0093483 Eh/α predicted -0.5048809E-03 ( -2.90%) displ. norm : 0.4942739 α lambda -0.5080141E-03 maximum displ.: 0.2212861 α in ANC's #7, #12, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.8631182 -0.133863E+03 0.743E-02 0.03 0.0 T 2 -133.8615491 0.156909E-02 0.162E-01 0.05 1.0 T 3 -133.8586815 0.286763E-02 0.168E-01 0.03 1.0 T 4 -133.8631775 -0.449604E-02 0.302E-02 0.03 1.0 T 5 -133.8631653 0.122269E-04 0.294E-02 0.03 1.0 T 6 -133.8631672 -0.192540E-05 0.158E-02 0.03 1.0 T 7 -133.8631923 -0.251156E-04 0.518E-03 0.03 2.1 T 8 -133.8631946 -0.226882E-05 0.222E-03 0.03 4.8 T 9 -133.8631947 -0.898268E-07 0.165E-03 0.03 6.5 T 10 -133.8631948 -0.979968E-07 0.811E-04 0.03 13.1 T 11 -133.8631949 -0.736312E-07 0.187E-04 0.03 57.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.036 sec * total energy : -131.9049745 Eh change -0.3258064E-03 Eh gradient norm : 0.0049516 Eh/α predicted -0.3160628E-03 ( -2.99%) displ. norm : 0.3375616 α lambda -0.3375708E-03 maximum displ.: 0.1722586 α in ANC's #7, #4, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.8631997 -0.133863E+03 0.567E-02 0.03 0.0 T 2 -133.8631587 0.409812E-04 0.679E-02 0.03 1.0 T 3 -133.8630911 0.676270E-04 0.347E-02 0.03 1.0 T 4 -133.8596538 0.343731E-02 0.146E-01 0.03 1.0 T 5 -133.8630005 -0.334668E-02 0.407E-02 0.03 1.0 T 6 -133.8632135 -0.213035E-03 0.974E-03 0.03 1.1 T 7 -133.8632144 -0.882571E-06 0.244E-03 0.03 4.4 T 8 -133.8632145 -0.119734E-06 0.157E-03 0.03 6.8 T 9 -133.8632147 -0.162688E-06 0.705E-04 0.03 15.1 T 10 -133.8632147 -0.316008E-07 0.383E-04 0.03 27.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.035 sec * total energy : -131.9052334 Eh change -0.2589393E-03 Eh gradient norm : 0.0041509 Eh/α predicted -0.1880202E-03 ( -27.39%) displ. norm : 0.3875933 α lambda -0.3409172E-03 maximum displ.: 0.2019752 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.8616224 -0.133862E+03 0.664E-02 0.03 0.0 T 2 -133.8616052 0.171482E-04 0.855E-02 0.03 1.0 T 3 -133.8616291 -0.239263E-04 0.288E-02 0.03 1.0 T 4 -133.8613987 0.230414E-03 0.464E-02 0.02 1.0 T 5 -133.8613019 0.967973E-04 0.452E-02 0.04 1.0 T 6 -133.8616293 -0.327375E-03 0.884E-03 0.03 1.2 T 7 -133.8616356 -0.628414E-05 0.406E-03 0.03 2.6 T 8 -133.8616363 -0.698819E-06 0.157E-03 0.03 6.8 T 9 -133.8616364 -0.108634E-06 0.117E-03 0.03 9.1 T 10 -133.8616365 -0.132266E-06 0.345E-04 0.03 30.9 T 11 -133.8616365 -0.466193E-08 0.121E-04 0.03 88.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.037 sec * total energy : -131.9054927 Eh change -0.2592701E-03 Eh gradient norm : 0.0040955 Eh/α predicted -0.1960677E-03 ( -24.38%) displ. norm : 0.4090574 α lambda -0.2897879E-03 maximum displ.: 0.2088193 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.8605248 -0.133861E+03 0.693E-02 0.03 0.0 T 2 -133.8602914 0.233448E-03 0.943E-02 0.03 1.0 T 3 -133.8584717 0.181971E-02 0.115E-01 0.03 1.0 T 4 -133.8601082 -0.163652E-02 0.586E-02 0.04 1.0 T 5 -133.8604506 -0.342372E-03 0.344E-02 0.03 1.0 T 6 -133.8605316 -0.809831E-04 0.111E-02 0.03 1.0 T 7 -133.8605405 -0.895388E-05 0.491E-03 0.03 2.2 T 8 -133.8605431 -0.255923E-05 0.130E-03 0.03 8.2 T 9 -133.8605431 -0.729785E-07 0.845E-04 0.03 12.6 T 10 -133.8605432 -0.390182E-07 0.366E-04 0.03 29.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -131.9057166 Eh change -0.2239199E-03 Eh gradient norm : 0.0046205 Eh/α predicted -0.1691429E-03 ( -24.46%) displ. norm : 0.4054595 α lambda -0.2584568E-03 maximum displ.: 0.1989559 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.8607909 -0.133861E+03 0.641E-02 0.03 0.0 T 2 -133.8599162 0.874713E-03 0.101E-01 0.04 1.0 T 3 -133.8562801 0.363608E-02 0.166E-01 0.04 1.0 T 4 -133.8606477 -0.436758E-02 0.489E-02 0.03 1.0 T 5 -133.8605534 0.943814E-04 0.514E-02 0.03 1.0 T 6 -133.8608139 -0.260540E-03 0.129E-02 0.03 1.0 T 7 -133.8608217 -0.783664E-05 0.340E-03 0.03 3.1 T 8 -133.8608221 -0.340265E-06 0.204E-03 0.03 5.2 T 9 -133.8608225 -0.390547E-06 0.811E-04 0.03 13.1 T 10 -133.8608225 -0.177479E-07 0.429E-04 0.03 24.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.036 sec * total energy : -131.9059160 Eh change -0.1994069E-03 Eh gradient norm : 0.0044530 Eh/α predicted -0.1504739E-03 ( -24.54%) displ. norm : 0.3848377 α lambda -0.2223863E-03 maximum displ.: 0.1784419 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.8618825 -0.133862E+03 0.546E-02 0.03 0.0 T 2 -133.8612823 0.600183E-03 0.755E-02 0.04 1.0 T 3 -133.8590403 0.224208E-02 0.133E-01 0.03 1.0 T 4 -133.8612536 -0.221335E-02 0.730E-02 0.03 1.0 T 5 -133.8618133 -0.559732E-03 0.463E-02 0.03 1.0 T 6 -133.8619102 -0.968734E-04 0.694E-03 0.03 1.5 T 7 -133.8619126 -0.239925E-05 0.281E-03 0.03 3.8 T 8 -133.8619126 -0.727994E-09 0.201E-03 0.03 5.3 T 9 -133.8619130 -0.371748E-06 0.694E-04 0.03 15.4 T 10 -133.8619130 -0.652426E-08 0.471E-04 0.03 22.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -131.9060850 Eh change -0.1689759E-03 Eh gradient norm : 0.0035043 Eh/α predicted -0.1276647E-03 ( -24.45%) displ. norm : 0.3461512 α lambda -0.1634385E-03 maximum displ.: 0.1538523 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.8628080 -0.133863E+03 0.451E-02 0.03 0.0 T 2 -133.8625171 0.290865E-03 0.536E-02 0.03 1.0 T 3 -133.8611736 0.134348E-02 0.101E-01 0.02 1.0 T 4 -133.8620357 -0.862109E-03 0.752E-02 0.03 1.0 T 5 -133.8627835 -0.747731E-03 0.347E-02 0.03 1.0 T 6 -133.8628240 -0.405018E-04 0.612E-03 0.03 1.7 T 7 -133.8628268 -0.279253E-05 0.231E-03 0.03 4.6 T 8 -133.8628265 0.224918E-06 0.176E-03 0.03 6.0 T 9 -133.8628269 -0.307761E-06 0.505E-04 0.03 21.1 T 10 -133.8628269 0.723844E-09 0.387E-04 0.03 27.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.036 sec * total energy : -131.9062052 Eh change -0.1201717E-03 Eh gradient norm : 0.0029141 Eh/α predicted -0.9151583E-04 ( -23.85%) displ. norm : 0.2884328 α lambda -0.1075249E-03 maximum displ.: 0.1383299 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.8633145 -0.133863E+03 0.351E-02 0.03 0.0 T 2 -133.8632520 0.624425E-04 0.376E-02 0.03 1.0 T 3 -133.8632327 0.192901E-04 0.320E-02 0.02 1.0 T 4 -133.8628921 0.340623E-03 0.538E-02 0.04 1.0 T 5 -133.8628114 0.806858E-04 0.577E-02 0.02 1.0 T 6 -133.8633112 -0.499793E-03 0.832E-03 0.03 1.3 T 7 -133.8633224 -0.111782E-04 0.176E-03 0.03 6.1 T 8 -133.8633225 -0.137870E-06 0.987E-04 0.03 10.8 T 9 -133.8633225 -0.141274E-07 0.459E-04 0.03 23.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -131.9062848 Eh change -0.7965317E-04 Eh gradient norm : 0.0026902 Eh/α predicted -0.5823899E-04 ( -26.88%) displ. norm : 0.2429152 α lambda -0.7902428E-04 maximum displ.: 0.1253041 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.8634039 -0.133863E+03 0.290E-02 0.03 0.0 T 2 -133.8633922 0.116725E-04 0.310E-02 0.03 1.0 T 3 -133.8633510 0.411949E-04 0.267E-02 0.03 1.0 T 4 -133.8622248 0.112616E-02 0.847E-02 0.03 1.0 T 5 -133.8633035 -0.107864E-02 0.264E-02 0.03 1.0 T 6 -133.8634003 -0.967788E-04 0.735E-03 0.03 1.5 T 7 -133.8634071 -0.685377E-05 0.147E-03 0.03 7.2 T 8 -133.8634072 -0.801845E-07 0.901E-04 0.03 11.8 T 9 -133.8634072 0.986972E-09 0.471E-04 0.03 22.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.036 sec * total energy : -131.9063443 Eh change -0.5951501E-04 Eh gradient norm : 0.0023954 Eh/α predicted -0.4184512E-04 ( -29.69%) displ. norm : 0.2011272 α lambda -0.6480538E-04 maximum displ.: 0.1120296 α in ANC's #1, #7, #4, ... * RMSD in coord.: 0.6840507 α energy gain -0.2664618E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024530657688503E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010138 0.010315 0.010470 0.010660 0.010883 0.011114 0.011212 0.011405 0.011430 0.011586 0.011886 Highest eigenvalues 2.126854 2.147207 2.151646 2.237095 2.244770 2.246627 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.8635971 -0.133864E+03 0.266E-02 0.03 0.0 T 2 -133.8635885 0.852746E-05 0.281E-02 0.03 1.0 T 3 -133.8634784 0.110145E-03 0.325E-02 0.03 1.0 T 4 -133.8625373 0.941130E-03 0.791E-02 0.02 1.0 T 5 -133.8635870 -0.104978E-02 0.116E-02 0.03 1.0 T 6 -133.8635967 -0.965155E-05 0.569E-03 0.03 1.9 T 7 -133.8635992 -0.253877E-05 0.196E-03 0.03 5.4 T 8 -133.8635997 -0.435503E-06 0.785E-04 0.03 13.6 T 9 -133.8635997 0.240581E-08 0.399E-04 0.03 26.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.035 sec * total energy : -131.9063932 Eh change -0.4882123E-04 Eh gradient norm : 0.0022007 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0379101 α lambda -0.2557334E-04 maximum displ.: 0.0198042 α in ANC's #1, #13, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.8633061 -0.133863E+03 0.799E-03 0.03 0.0 T 2 -133.8633007 0.542740E-05 0.967E-03 0.03 1.1 T 3 -133.8632416 0.590603E-04 0.197E-02 0.03 1.0 T 4 -133.8633021 -0.605178E-04 0.660E-03 0.03 1.6 T 5 -133.8633042 -0.205775E-05 0.445E-03 0.03 2.4 T 6 -133.8633062 -0.202768E-05 0.200E-03 0.03 5.3 T 7 -133.8633065 -0.279607E-06 0.866E-04 0.03 12.3 T 8 -133.8633065 -0.330366E-07 0.235E-04 0.03 45.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -131.9064151 Eh change -0.2197254E-04 Eh gradient norm : 0.0011004 Eh/α predicted -0.1283913E-04 ( -41.57%) displ. norm : 0.2097939 α lambda -0.6736276E-04 maximum displ.: 0.1067899 α in ANC's #1, #12, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.8621384 -0.133862E+03 0.415E-02 0.03 0.0 T 2 -133.8590924 0.304602E-02 0.139E-01 0.03 1.0 T 3 -133.8613752 -0.228286E-02 0.751E-02 0.04 1.0 T 4 -133.8621442 -0.768952E-03 0.272E-02 0.02 1.0 T 5 -133.8620993 0.448810E-04 0.252E-02 0.03 1.0 T 6 -133.8621488 -0.495191E-04 0.139E-02 0.03 1.0 T 7 -133.8621772 -0.284094E-04 0.274E-03 0.03 3.9 T 8 -133.8621775 -0.258783E-06 0.120E-03 0.03 8.8 T 9 -133.8621775 -0.187692E-07 0.842E-04 0.03 12.7 T 10 -133.8621775 -0.157400E-07 0.515E-04 0.03 20.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -131.9064539 Eh change -0.3878116E-04 Eh gradient norm : 0.0035383 Eh/α predicted -0.3434366E-04 ( -11.44%) displ. norm : 0.0822681 α lambda -0.4639585E-04 maximum displ.: 0.0457763 α in ANC's #1, #13, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.8622834 -0.133862E+03 0.197E-02 0.02 0.0 T 2 -133.8619082 0.375182E-03 0.521E-02 0.03 1.0 T 3 -133.8619250 -0.167412E-04 0.469E-02 0.02 1.0 T 4 -133.8622237 -0.298757E-03 0.229E-02 0.03 1.0 T 5 -133.8622894 -0.656666E-04 0.139E-02 0.03 1.0 T 6 -133.8622889 0.443534E-06 0.684E-03 0.02 1.6 T 7 -133.8622955 -0.652610E-05 0.232E-03 0.02 4.6 T 8 -133.8622957 -0.239327E-06 0.521E-04 0.03 20.5 T 9 -133.8622957 -0.142786E-07 0.378E-04 0.02 28.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -131.9064693 Eh change -0.1536443E-04 Eh gradient norm : 0.0031971 Eh/α predicted -0.2335529E-04 ( 52.01%) displ. norm : 0.0301447 α lambda -0.3100909E-04 maximum displ.: 0.0153209 α in ANC's #1, #25, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.8629707 -0.133863E+03 0.989E-03 0.03 0.0 T 2 -133.8628944 0.762557E-04 0.240E-02 0.02 1.0 T 3 -133.8628422 0.521742E-04 0.276E-02 0.03 1.0 T 4 -133.8629633 -0.121066E-03 0.882E-03 0.02 1.2 T 5 -133.8629695 -0.623988E-05 0.564E-03 0.02 1.9 T 6 -133.8629716 -0.203565E-05 0.307E-03 0.03 3.5 T 7 -133.8629725 -0.921136E-06 0.102E-03 0.03 10.5 T 8 -133.8629725 -0.188651E-07 0.227E-04 0.03 46.9 T 9 -133.8629725 -0.284177E-08 0.205E-04 0.03 52.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -131.9064936 Eh change -0.2429518E-04 Eh gradient norm : 0.0016253 Eh/α predicted -0.1551919E-04 ( -36.12%) displ. norm : 0.1535662 α lambda -0.4030839E-04 maximum displ.: 0.0955769 α in ANC's #1, #12, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.8639623 -0.133864E+03 0.266E-02 0.03 0.0 T 2 -133.8632693 0.693058E-03 0.687E-02 0.02 1.0 T 3 -133.8633754 -0.106122E-03 0.602E-02 0.04 1.0 T 4 -133.8639393 -0.563911E-03 0.203E-02 0.02 1.0 T 5 -133.8639592 -0.199136E-04 0.135E-02 0.03 1.0 T 6 -133.8639666 -0.742779E-05 0.770E-03 0.03 1.4 T 7 -133.8639728 -0.614488E-05 0.258E-03 0.03 4.1 T 8 -133.8639732 -0.397231E-06 0.477E-04 0.03 22.4 T 9 -133.8639732 0.527052E-08 0.550E-04 0.03 19.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -131.9065255 Eh change -0.3197469E-04 Eh gradient norm : 0.0021892 Eh/α predicted -0.2036570E-04 ( -36.31%) displ. norm : 0.0806616 α lambda -0.1733996E-04 maximum displ.: 0.0509407 α in ANC's #1, #12, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.8637899 -0.133864E+03 0.102E-02 0.03 0.0 T 2 -133.8637199 0.700366E-04 0.216E-02 0.02 1.0 T 3 -133.8637228 -0.293358E-05 0.209E-02 0.03 1.0 T 4 -133.8637838 -0.609874E-04 0.903E-03 0.03 1.2 T 5 -133.8637811 0.268012E-05 0.946E-03 0.03 1.1 T 6 -133.8637909 -0.984523E-05 0.560E-04 0.03 19.0 T 7 -133.8637910 -0.181678E-07 0.311E-04 0.03 34.3 T 8 -133.8637910 -0.204656E-08 0.177E-04 0.03 60.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.037 sec * total energy : -131.9065416 Eh change -0.1602450E-04 Eh gradient norm : 0.0019171 Eh/α predicted -0.8727223E-05 ( -45.54%) displ. norm : 0.2177381 α lambda -0.3396785E-04 maximum displ.: 0.1352666 α in ANC's #1, #12, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.8629630 -0.133863E+03 0.274E-02 0.03 0.0 T 2 -133.8625987 0.364273E-03 0.508E-02 0.02 1.0 T 3 -133.8623364 0.262334E-03 0.630E-02 0.04 1.0 T 4 -133.8629083 -0.571906E-03 0.256E-02 0.02 1.0 T 5 -133.8629067 0.162112E-05 0.250E-02 0.03 1.0 T 6 -133.8629701 -0.634294E-04 0.188E-03 0.03 5.7 T 7 -133.8629704 -0.337952E-06 0.117E-03 0.03 9.1 T 8 -133.8629704 -0.202444E-07 0.444E-04 0.03 24.0 T 9 -133.8629705 -0.181691E-08 0.182E-04 0.03 58.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.036 sec * total energy : -131.9065795 Eh change -0.3796091E-04 Eh gradient norm : 0.0008312 Eh/α predicted -0.1734509E-04 ( -54.31%) displ. norm : 0.2039820 α lambda -0.2100415E-04 maximum displ.: 0.1316149 α in ANC's #1, #12, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.8628511 -0.133863E+03 0.234E-02 0.03 0.0 T 2 -133.8622550 0.596036E-03 0.614E-02 0.02 1.0 T 3 -133.8626907 -0.435690E-03 0.343E-02 0.03 1.0 T 4 -133.8628128 -0.122085E-03 0.228E-02 0.02 1.0 T 5 -133.8628287 -0.159112E-04 0.185E-02 0.03 1.0 T 6 -133.8628588 -0.300921E-04 0.163E-03 0.03 6.5 T 7 -133.8628590 -0.241304E-06 0.735E-04 0.03 14.5 T 8 -133.8628590 -0.560846E-09 0.538E-04 0.03 19.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -131.9066051 Eh change -0.2556504E-04 Eh gradient norm : 0.0010131 Eh/α predicted -0.1069661E-04 ( -58.16%) displ. norm : 0.1589571 α lambda -0.1582375E-04 maximum displ.: 0.1075666 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.8632192 -0.133863E+03 0.162E-02 0.03 0.0 T 2 -133.8630408 0.178346E-03 0.348E-02 0.02 1.0 T 3 -133.8630966 -0.558140E-04 0.284E-02 0.03 1.0 T 4 -133.8631947 -0.980585E-04 0.182E-02 0.02 1.0 T 5 -133.8632134 -0.187053E-04 0.996E-03 0.03 1.1 T 6 -133.8632216 -0.819395E-05 0.181E-03 0.03 5.9 T 7 -133.8632219 -0.317015E-06 0.686E-04 0.03 15.5 T 8 -133.8632219 -0.131853E-07 0.437E-04 0.03 24.4 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -131.9066251 Eh change -0.1997543E-04 Eh gradient norm : 0.0007186 Eh/α predicted -0.8001108E-05 ( -59.95%) displ. norm : 0.1271954 α lambda -0.1305274E-04 maximum displ.: 0.0909195 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.8636186 -0.133864E+03 0.118E-02 0.03 0.0 T 2 -133.8634848 0.133783E-03 0.308E-02 0.02 1.0 T 3 -133.8635577 -0.728923E-04 0.202E-02 0.03 1.0 T 4 -133.8636031 -0.453897E-04 0.130E-02 0.03 1.0 T 5 -133.8636157 -0.126220E-04 0.725E-03 0.03 1.5 T 6 -133.8636201 -0.439832E-05 0.231E-03 0.03 4.6 T 7 -133.8636206 -0.490263E-06 0.786E-04 0.03 13.6 T 8 -133.8636206 -0.349860E-07 0.406E-04 0.03 26.3 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.037 sec * total energy : -131.9066418 Eh change -0.1674276E-04 Eh gradient norm : 0.0003910 Eh/α predicted -0.6575453E-05 ( -60.73%) displ. norm : 0.1066988 α lambda -0.1106354E-04 maximum displ.: 0.0784542 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.8637461 -0.133864E+03 0.958E-03 0.03 0.0 T 2 -133.8637416 0.450368E-05 0.140E-02 0.03 1.0 T 3 -133.8637334 0.816093E-05 0.979E-03 0.03 1.1 T 4 -133.8636563 0.770815E-04 0.236E-02 0.02 1.0 T 5 -133.8637406 -0.842605E-04 0.739E-03 0.03 1.4 T 6 -133.8637461 -0.554213E-05 0.243E-03 0.03 4.4 T 7 -133.8637467 -0.600798E-06 0.713E-04 0.03 15.0 T 8 -133.8637468 -0.283184E-07 0.325E-04 0.03 32.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -131.9066566 Eh change -0.1477740E-04 Eh gradient norm : 0.0004704 Eh/α predicted -0.5561186E-05 ( -62.37%) displ. norm : 0.1064294 α lambda -0.1150373E-04 maximum displ.: 0.0768814 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.8637519 -0.133864E+03 0.976E-03 0.03 0.0 T 2 -133.8637078 0.441752E-04 0.206E-02 0.03 1.0 T 3 -133.8636246 0.831520E-04 0.278E-02 0.02 1.0 T 4 -133.8637516 -0.126951E-03 0.533E-03 0.03 2.0 T 5 -133.8637452 0.640988E-05 0.876E-03 0.03 1.2 T 6 -133.8637530 -0.785375E-05 0.160E-03 0.03 6.6 T 7 -133.8637531 -0.596246E-07 0.710E-04 0.03 15.0 T 8 -133.8637531 -0.428142E-07 0.268E-04 0.03 39.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.036 sec * total energy : -131.9066721 Eh change -0.1553395E-04 Eh gradient norm : 0.0005607 Eh/α predicted -0.5782110E-05 ( -62.78%) displ. norm : 0.1252213 α lambda -0.1330651E-04 maximum displ.: 0.0878662 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.8635803 -0.133864E+03 0.122E-02 0.03 0.0 T 2 -133.8632370 0.343317E-03 0.468E-02 0.03 1.0 T 3 -133.8634607 -0.223782E-03 0.282E-02 0.02 1.0 T 4 -133.8635804 -0.119714E-03 0.771E-03 0.03 1.4 T 5 -133.8635751 0.531712E-05 0.104E-02 0.03 1.0 T 6 -133.8635849 -0.978528E-05 0.191E-03 0.03 5.6 T 7 -133.8635850 -0.592154E-07 0.971E-04 0.03 11.0 T 8 -133.8635851 -0.926411E-07 0.302E-04 0.03 35.3 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -131.9066895 Eh change -0.1738828E-04 Eh gradient norm : 0.0005368 Eh/α predicted -0.6700648E-05 ( -61.46%) displ. norm : 0.1349200 α lambda -0.1315077E-04 maximum displ.: 0.0946543 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.8633300 -0.133863E+03 0.136E-02 0.03 0.0 T 2 -133.8627528 0.577230E-03 0.593E-02 0.04 1.0 T 3 -133.8632193 -0.466435E-03 0.275E-02 0.02 1.0 T 4 -133.8633274 -0.108154E-03 0.986E-03 0.03 1.1 T 5 -133.8633303 -0.290618E-05 0.974E-03 0.03 1.1 T 6 -133.8633374 -0.707803E-05 0.211E-03 0.03 5.0 T 7 -133.8633376 -0.248836E-06 0.122E-03 0.03 8.8 T 8 -133.8633377 -0.884040E-07 0.280E-04 0.03 38.1 T 9 -133.8633377 -0.510303E-08 0.157E-04 0.03 68.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.037 sec * total energy : -131.9067059 Eh change -0.1636681E-04 Eh gradient norm : 0.0004752 Eh/α predicted -0.6632391E-05 ( -59.48%) displ. norm : 0.1157806 α lambda -0.1011700E-04 maximum displ.: 0.0832796 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.8632175 -0.133863E+03 0.115E-02 0.03 0.0 T 2 -133.8627763 0.441202E-03 0.514E-02 0.03 1.0 T 3 -133.8631338 -0.357505E-03 0.241E-02 0.02 1.0 T 4 -133.8632141 -0.803460E-04 0.911E-03 0.03 1.2 T 5 -133.8632210 -0.689478E-05 0.712E-03 0.03 1.5 T 6 -133.8632228 -0.182786E-05 0.266E-03 0.03 4.0 T 7 -133.8632237 -0.840008E-06 0.663E-04 0.03 16.1 T 8 -133.8632237 -0.218998E-07 0.277E-04 0.03 38.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067187 Eh change -0.1282211E-04 Eh gradient norm : 0.0003179 Eh/α predicted -0.5091304E-05 ( -60.29%) displ. norm : 0.0874059 α lambda -0.7201515E-05 maximum displ.: 0.0656146 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.8631916 -0.133863E+03 0.947E-03 0.03 0.0 T 2 -133.8628431 0.348519E-03 0.460E-02 0.03 1.0 T 3 -133.8631382 -0.295079E-03 0.198E-02 0.02 1.0 T 4 -133.8631921 -0.539377E-04 0.621E-03 0.03 1.7 T 5 -133.8631934 -0.128170E-05 0.616E-03 0.03 1.7 T 6 -133.8631951 -0.169858E-05 0.283E-03 0.03 3.8 T 7 -133.8631962 -0.115569E-05 0.606E-04 0.03 17.6 T 8 -133.8631963 -0.222222E-07 0.229E-04 0.03 46.6 T 9 -133.8631963 -0.728960E-09 0.179E-04 0.03 59.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067284 Eh change -0.9676883E-05 Eh gradient norm : 0.0002522 Eh/α predicted -0.3616131E-05 ( -62.63%) displ. norm : 0.0707374 α lambda -0.6258271E-05 maximum displ.: 0.0546106 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.8632323 -0.133863E+03 0.840E-03 0.03 0.0 T 2 -133.8631742 0.581430E-04 0.222E-02 0.03 1.0 T 3 -133.8631347 0.394320E-04 0.246E-02 0.02 1.0 T 4 -133.8632328 -0.981053E-04 0.444E-03 0.03 2.4 T 5 -133.8632311 0.175350E-05 0.583E-03 0.03 1.8 T 6 -133.8632325 -0.139708E-05 0.333E-03 0.03 3.2 T 7 -133.8632338 -0.132974E-05 0.762E-04 0.03 14.0 T 8 -133.8632339 -0.448679E-07 0.227E-04 0.03 46.9 T 9 -133.8632339 -0.144300E-08 0.137E-04 0.03 77.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067369 Eh change -0.8485367E-05 Eh gradient norm : 0.0002537 Eh/α predicted -0.3140146E-05 ( -62.99%) displ. norm : 0.0692844 α lambda -0.6238297E-05 maximum displ.: 0.0532207 α in ANC's #1, #11, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.8633402 -0.133863E+03 0.869E-03 0.03 0.0 T 2 -133.8633183 0.218346E-04 0.174E-02 0.03 1.0 T 3 -133.8632651 0.532209E-04 0.212E-02 0.02 1.0 T 4 -133.8633383 -0.731888E-04 0.578E-03 0.03 1.8 T 5 -133.8633357 0.260383E-05 0.727E-03 0.03 1.5 T 6 -133.8633400 -0.426780E-05 0.280E-03 0.03 3.8 T 7 -133.8633410 -0.107074E-05 0.620E-04 0.03 17.2 T 8 -133.8633411 -0.351739E-07 0.218E-04 0.03 48.9 T 9 -133.8633411 -0.169874E-08 0.158E-04 0.03 67.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067452 Eh change -0.8328069E-05 Eh gradient norm : 0.0002688 Eh/α predicted -0.3128797E-05 ( -62.43%) displ. norm : 0.0692852 α lambda -0.5792419E-05 maximum displ.: 0.0529308 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.8633982 -0.133863E+03 0.880E-03 0.03 0.0 T 2 -133.8633763 0.219470E-04 0.189E-02 0.02 1.0 T 3 -133.8633375 0.387783E-04 0.195E-02 0.03 1.0 T 4 -133.8633884 -0.508957E-04 0.856E-03 0.02 1.2 T 5 -133.8633930 -0.458544E-05 0.728E-03 0.03 1.5 T 6 -133.8633978 -0.483692E-05 0.328E-03 0.03 3.2 T 7 -133.8633990 -0.124355E-05 0.743E-04 0.03 14.3 T 8 -133.8633991 -0.539521E-07 0.245E-04 0.03 43.5 T 9 -133.8633991 -0.387251E-08 0.148E-04 0.03 72.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067529 Eh change -0.7686940E-05 Eh gradient norm : 0.0002472 Eh/α predicted -0.2904087E-05 ( -62.22%) displ. norm : 0.0622961 α lambda -0.4794294E-05 maximum displ.: 0.0480155 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.8634799 -0.133863E+03 0.772E-03 0.03 0.0 T 2 -133.8633844 0.954997E-04 0.263E-02 0.02 1.0 T 3 -133.8634358 -0.514643E-04 0.168E-02 0.03 1.0 T 4 -133.8634794 -0.435221E-04 0.517E-03 0.03 2.1 T 5 -133.8634772 0.213295E-05 0.591E-03 0.03 1.8 T 6 -133.8634808 -0.354959E-05 0.171E-03 0.03 6.2 T 7 -133.8634811 -0.320052E-06 0.462E-04 0.03 23.1 T 8 -133.8634811 -0.195122E-07 0.153E-04 0.03 69.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.037 sec * total energy : -131.9067594 Eh change -0.6506307E-05 Eh gradient norm : 0.0002587 Eh/α predicted -0.2404572E-05 ( -63.04%) displ. norm : 0.0558115 α lambda -0.4276822E-05 maximum displ.: 0.0433224 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.8635074 -0.133864E+03 0.723E-03 0.03 0.0 T 2 -133.8633365 0.170804E-03 0.327E-02 0.02 1.0 T 3 -133.8634906 -0.154022E-03 0.111E-02 0.03 1.0 T 4 -133.8635074 -0.167893E-04 0.582E-03 0.03 1.8 T 5 -133.8635069 0.510924E-06 0.470E-03 0.03 2.3 T 6 -133.8635091 -0.229253E-05 0.978E-04 0.03 10.9 T 7 -133.8635092 -0.499061E-07 0.453E-04 0.03 23.5 T 8 -133.8635092 -0.169327E-07 0.133E-04 0.03 80.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067653 Eh change -0.5908156E-05 Eh gradient norm : 0.0002438 Eh/α predicted -0.2143078E-05 ( -63.73%) displ. norm : 0.0572110 α lambda -0.4497713E-05 maximum displ.: 0.0440820 α in ANC's #1, #5, #12, ... * RMSD in coord.: 0.2071387 α energy gain -0.4209582E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0021426519382143E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010124 0.010306 0.010461 0.010646 0.010881 0.011078 0.011197 0.011381 0.011402 0.011582 0.011839 Highest eigenvalues 2.127099 2.146575 2.150659 2.236389 2.245033 2.247194 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.8635109 -0.133864E+03 0.827E-03 0.03 0.0 T 2 -133.8632139 0.296984E-03 0.422E-02 0.02 1.0 T 3 -133.8635005 -0.286584E-03 0.975E-03 0.03 1.1 T 4 -133.8635102 -0.968474E-05 0.721E-03 0.03 1.5 T 5 -133.8635127 -0.250634E-05 0.357E-03 0.03 3.0 T 6 -133.8635139 -0.121913E-05 0.848E-04 0.03 12.6 T 7 -133.8635139 -0.417661E-07 0.553E-04 0.03 19.3 T 8 -133.8635140 -0.115659E-07 0.182E-04 0.03 58.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067715 Eh change -0.6169597E-05 Eh gradient norm : 0.0002107 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0208911 α lambda -0.7170470E-07 maximum displ.: 0.0180877 α in ANC's #1, #11, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.8634971 -0.133863E+03 0.308E-03 0.03 0.0 T 2 -133.8634693 0.278838E-04 0.129E-02 0.02 1.0 T 3 -133.8634939 -0.246798E-04 0.526E-03 0.03 2.0 T 4 -133.8634971 -0.317210E-05 0.226E-03 0.03 4.7 T 5 -133.8634970 0.992950E-07 0.198E-03 0.03 5.4 T 6 -133.8634974 -0.372537E-06 0.778E-04 0.03 13.7 T 7 -133.8634975 -0.732836E-07 0.123E-04 0.03 86.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.036 sec * total energy : -131.9067745 Eh change -0.3006547E-05 Eh gradient norm : 0.0001967 Eh/α predicted -0.1088530E-05 ( -63.79%) displ. norm : 0.0407835 α lambda -0.3822213E-05 maximum displ.: 0.0306106 α in ANC's #1, #11, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0270763 Eh -16.9906 kcal/mol total RMSD : 0.7828828 a0 0.4143 Å total power (kW/mol): -1.6156559 (step) -12.5459 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.666 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.279 sec ( 4.922%) ANC generation ... 0 min, 0.018 sec ( 0.317%) coordinate transformation ... 0 min, 0.003 sec ( 0.051%) single point calculation ... 0 min, 5.322 sec ( 93.929%) optimization log ... 0 min, 0.016 sec ( 0.283%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.008 sec ( 0.150%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -2.67945068144002 1.87126362365397 4.01865056974088 Mo -4.14016267018804 2.81311289696068 4.80997624334584 N -5.23707807881524 1.72784095265918 5.98480366362587 C -4.73603083785597 0.97322655545622 7.11632683203088 C -3.20862973238559 1.02684808562232 7.08600956321085 N -2.80690014793962 2.33489100491569 6.55686444812456 C -1.43691799725178 2.29365361527981 6.03978774004816 C -1.44439259463883 1.54516389810710 4.70714746459664 C -2.95324692055201 3.36842696066855 7.58950591837340 C -3.19505108658375 4.71034604467007 6.90430095027317 N -4.06688354199678 4.47593026915807 5.76735481332175 H -0.57645194617102 1.85585825055624 4.10629183553165 H -1.36057977589554 0.45490894781954 4.85475453008761 H -1.10786797863262 3.32135550211463 5.85516149805224 H -0.75108424799931 1.82234061979066 6.75781156777338 H -3.66608477278184 5.40513463122528 7.61466136683597 H -2.24226754709200 5.16154936745518 6.58996293639435 H -3.83078244118836 3.12955379472315 8.19596403181692 H -2.07235622683889 3.40341740433311 8.24346089133264 H -5.06588712030805 -0.07372781986157 7.06709476097872 H -5.13251123930323 1.39214962171120 8.05647956766355 H -2.84386626255860 0.24927677994775 6.40892286775977 H -2.77991488117438 0.85258528045529 8.08188858200960 C -2.73496566762916 1.29927942746338 2.68620626674276 C -3.43069453765918 -0.07707342412447 2.64565168542592 C -4.71369982517127 -0.04486239318845 1.84702109575114 N -4.94245313772799 1.03232364713355 1.10467908500347 C -6.04758979057167 1.05996183216492 0.37157108592114 N -6.96246027475707 0.13321867115326 0.26416511015250 C -6.77358272177625 -0.98192907355515 1.01354476101707 C -7.72902661589666 -2.00861394397801 0.95626018493374 C -7.56797138926846 -3.14549892986038 1.71145953690048 C -6.44544635646040 -3.29755299840857 2.52907072530465 C -5.48742033657925 -2.31547952711075 2.59524876789844 C -5.62596079250984 -1.13115653366649 1.84507670408262 C -4.71579344884011 5.68066203059065 5.30010551523543 C -3.80394008226316 6.51214465393466 4.36602778949506 C -3.35863780695046 5.65214798145139 3.22057856815670 N -4.25535868155934 5.50461667668256 2.24093392899425 C -3.92799141093947 4.72893057630349 1.21941207324471 N -2.79274106000411 4.10709007670131 1.01274449465884 C -1.83108513353243 4.27808858392233 1.95569667282285 C -0.56643408740174 3.70995515900933 1.74111433079259 C 0.45043217445162 3.90361103136857 2.65363701607642 C 0.23257512609983 4.67929078058203 3.79097677871624 C -1.00005929765136 5.24801398015907 4.03013702337195 C -2.07391426566150 5.05110067714856 3.13346646921291 C -6.60283583980579 1.38778611700645 5.64558491682192 C -6.61461441351788 0.34111217488444 4.51399175038645 C -7.88684474514614 0.34112857941258 3.73203687637664 N -8.06223921355356 1.41476680749893 2.96899045004110 C -9.15140569935790 1.45615028237170 2.20825696006472 N -10.10207530838375 0.56528981062430 2.12762147924283 C -9.97216023437448 -0.53327656314577 2.91212622602585 C -10.97313853425019 -1.51791943447778 2.87805023757029 C -10.86946693000091 -2.63483228093026 3.67150159741657 C -9.77023826665315 -2.80205149049434 4.51779615636912 C -8.77345474211536 -1.85890409784917 4.56710617191855 C -8.84599574004098 -0.70098927697304 3.76925607951993 H -3.31911375273302 1.96353097306029 2.04316671857928 H -1.72068471081483 1.21540629963121 2.27446870319765 H -3.65095107449654 -0.40691147260527 3.66816190012999 H -2.77257377287783 -0.82443880659412 2.19123430507226 H -6.19657106490441 1.95940871894487 -0.21727235442223 H -8.58727045647077 -1.86585701253215 0.31821587400409 H -8.31070624495321 -3.92764508426794 1.67160749479257 H -6.33230878548722 -4.20067818643611 3.11021292081474 H -4.61901216668747 -2.44986836044412 3.22219559915861 H -5.60363232632063 5.39315509533667 4.72622622664328 H -5.02601320754121 6.30757641738994 6.14903800844018 H -4.39518117984559 7.33954890728467 3.97165856056678 H -2.95801703954511 6.91506677343552 4.92136075747327 H -4.68386989343262 4.61530434291055 0.44865285961689 H -0.41470671270959 3.14201976633778 0.83604130504990 H 1.42446261730653 3.47168571266281 2.47666997239582 H 1.04545448518411 4.85048336857925 4.48203804482824 H -1.12312744621877 5.89654817323841 4.88502156165484 H -7.14350240617652 1.01020561482910 6.52276476304765 H -7.11133177981142 2.28578200537870 5.27781444249966 H -5.83332456147600 0.68253218060768 3.82541894684393 H -6.37956236288077 -0.65246867521591 4.89429800425288 H -9.25764120168765 2.33910743614824 1.58653864589947 H -11.81139092848777 -1.36471643782541 2.21665880272027 H -11.64075354320372 -3.39012203164106 3.64359807593433 H -9.70473110226505 -3.68496050604387 5.13624381420030 H -7.93294605216370 -2.00366515287505 5.22798329519123 N -5.26549018317525 2.98557104413939 3.51847158198741 H -5.94587132926429 2.90548001986973 2.77949495489312 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9097 N1-C8=1.4511 N1-C24=1.4511 Mo2-N1=1.9097 Mo2-N3=1.9394 Mo2-N6=2.2490 Mo2-N11=1.9201 Mo2-N87=1.7217 N3-Mo2=1.9394 N3-C4=1.4494 N3-C48=1.4478 C4-N3=1.4494 C4-C5=1.5286 C4-H20=1.0988 C4-H21=1.1030 C5-C4=1.5286 C5-N6=1.4671 C5-H22=1.0937 C5-H23=1.0982 N6-Mo2=2.2490 N6-C5=1.4671 N6-C7=1.4649 N6-C9=1.4683 C7-N6=1.4649 C7-C8=1.5285 C7-H14=1.0948 C7-H15=1.0991 C8-N1=1.4511 C8-C7=1.5285 C8-H12=1.1004 C8-H13=1.1034 C9-N6=1.4683 C9-C10=1.5260 C9-H18=1.0931 C9-H19=1.0977 C10-C9=1.5260 C10-N11=1.4518 C10-H16=1.0996 C10-H17=1.1001 N11-Mo2=1.9201 N11-C10=1.4518 N11-C36=1.4460 H12-C8=1.1004 H13-C8=1.1034 H14-C7=1.0948 H15-C7=1.0991 H16-C10=1.0996 H17-C10=1.1001 H18-C9=1.0931 H19-C9=1.0977 H20-C4=1.0988 H21-C4=1.1030 H22-C5=1.0937 H23-C5=1.0982 C24-N1=1.4511 C24-C25=1.5427 C24-H60=1.0936 C24-H61=1.0979 C25-C24=1.5427 C25-C26=1.5116 C25-H62=1.0967 C25-H63=1.0946 C26-C25=1.5116 C26-N27=1.3281 C26-C35=1.4185 N27-C26=1.3281 N27-C28=1.3265 C28-N27=1.3265 C28-N29=1.3067 C28-H64=1.0853 N29-C28=1.3067 N29-C30=1.3568 C30-N29=1.3568 C30-C31=1.4037 C30-C35=1.4250 C31-C30=1.4037 C31-C32=1.3743 C31-H65=1.0789 C32-C31=1.3743 C32-C33=1.3970 C32-H66=1.0793 C33-C32=1.3970 C33-C34=1.3736 C33-H67=1.0799 C34-C33=1.3736 C34-C35=1.4087 C34-H68=1.0795 C35-C26=1.4185 C35-C30=1.4250 C35-C34=1.4087 C36-N11=1.4460 C36-C37=1.5477 C36-H69=1.0956 C36-H70=1.1000 C37-C36=1.5477 C37-C38=1.5000 C37-H71=1.0907 C37-H72=1.0892 C38-C37=1.5000 C38-N39=1.3363 C38-C47=1.4210 N39-C38=1.3363 N39-C40=1.3238 C40-N39=1.3238 C40-N41=1.3108 C40-H73=1.0855 N41-C40=1.3108 N41-C42=1.3576 C42-N41=1.3576 C42-C43=1.4029 C42-C47=1.4296 C43-C42=1.4029 C43-C44=1.3799 C43-H74=1.0792 C44-C43=1.3799 C44-C45=1.3938 C44-H75=1.0801 C45-C44=1.3938 C45-C46=1.3784 C45-H76=1.0806 C46-C45=1.3784 C46-C47=1.4128 C46-H77=1.0801 C47-C38=1.4210 C47-C42=1.4296 C47-C46=1.4128 C48-N3=1.4478 C48-C49=1.5415 C48-H78=1.0974 C48-H79=1.0955 C49-C48=1.5415 C49-C50=1.4933 C49-H80=1.0960 C49-H81=1.0895 C50-C49=1.4933 C50-N51=1.3288 C50-C59=1.4168 N51-C50=1.3288 N51-C52=1.3292 C52-N51=1.3292 C52-N53=1.3053 C52-H82=1.0851 N53-C52=1.3053 N53-C54=1.3562 C54-N53=1.3562 C54-C55=1.4045 C54-C59=1.4251 C55-C54=1.4045 C55-C56=1.3740 C55-H83=1.0787 C56-C55=1.3740 C56-C57=1.3973 C56-H84=1.0799 C57-C56=1.3973 C57-C58=1.3731 C57-H85=1.0800 C58-C57=1.3731 C58-C59=1.4080 C58-H86=1.0790 C59-C50=1.4168 C59-C54=1.4251 C59-C58=1.4080 H60-C24=1.0936 H61-C24=1.0979 H62-C25=1.0967 H63-C25=1.0946 H64-C28=1.0853 H65-C31=1.0789 H66-C32=1.0793 H67-C33=1.0799 H68-C34=1.0795 H69-C36=1.0956 H70-C36=1.1000 H71-C37=1.0907 H72-C37=1.0892 H73-C40=1.0855 H74-C43=1.0792 H75-C44=1.0801 H76-C45=1.0806 H77-C46=1.0801 H78-C48=1.0974 H79-C48=1.0955 H80-C49=1.0960 H81-C49=1.0895 H82-C52=1.0851 H83-C55=1.0787 H84-C56=1.0799 H85-C57=1.0800 H86-C58=1.0790 N87-Mo2=1.7217 N87-H88=1.0077 H88-N87=1.0077 C H Rav=1.0905 sigma=0.0084 Rmin=1.0787 Rmax=1.1034 39 C C Rav=1.4379 sigma=0.0595 Rmin=1.3731 Rmax=1.5477 30 N H Rav=1.0077 sigma=0.0000 Rmin=1.0077 Rmax=1.0077 1 N C Rav=1.3840 sigma=0.0634 Rmin=1.3053 Rmax=1.4683 21 Mo N Rav=1.9480 sigma=0.1698 Rmin=1.7217 Rmax=2.2490 5 selected bond angles (degree) -------------------- C8-N1-Mo2=124.42 C24-N1-Mo2=123.07 C24-N1-C8=112.31 N3-Mo2-N1=114.06 N6-Mo2-N1= 76.32 N6-Mo2-N3= 75.27 N11-Mo2-N1=127.19 N11-Mo2-N3=101.78 N11-Mo2-N6= 76.95 N87-Mo2-N1=103.80 N87-Mo2-N3= 98.09 N87-Mo2-N6=172.51 N87-Mo2-N11=108.19 C4-N3-Mo2=124.66 C48-N3-Mo2=121.54 C48-N3-C4=112.75 C5-C4-N3=108.16 H20-C4-N3=110.94 H20-C4-C5=109.42 H21-C4-N3=110.09 H21-C4-C5=111.27 H21-C4-H20=106.99 N6-C5-C4=108.18 H22-C5-C4=108.70 H22-C5-N6=108.62 H23-C5-C4=111.50 H23-C5-N6=111.20 H23-C5-H22=108.57 C5-N6-Mo2=107.90 C7-N6-Mo2=106.63 C7-N6-C5=111.00 C9-N6-Mo2=109.73 C9-N6-C5=110.28 C9-N6-C7=111.18 C8-C7-N6=108.48 H14-C7-N6=108.31 H14-C7-C8=108.31 H15-C7-N6=111.41 H15-C7-C8=111.26 H15-C7-H14=108.98 C7-C8-N1=107.93 H12-C8-N1=110.41 H12-C8-C7=109.51 H13-C8-N1=110.50 H13-C8-C7=111.52 H13-C8-H12=106.98 C10-C9-N6=108.60 H18-C9-N6=108.44 H18-C9-C10=108.30 H19-C9-N6=111.19 H19-C9-C10=111.51 H19-C9-H18=108.70 N11-C10-C9=107.75 H16-C10-C9=109.48 H16-C10-N11=110.53 H17-C10-C9=110.59 H17-C10-N11=111.26 H17-C10-H16=107.24 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=282.43 N3-Mo2-N1-C24= 96.87 N6-Mo2-N1-C8=349.16 N6-Mo2-N1-C24=163.60 N11-Mo2-N1-C8= 50.71 N11-Mo2-N1-C24=225.15 N87-Mo2-N1-C8=176.87 N87-Mo2-N1-C24=351.31 C4-N3-Mo2-N1= 55.12 C4-N3-Mo2-N6=347.77 C4-N3-Mo2-N11=274.82 C4-N3-Mo2-N87=164.22 C48-N3-Mo2-N1=247.69 C48-N3-Mo2-N6=180.34 C48-N3-Mo2-N11=107.40 C48-N3-Mo2-N87=356.80 C5-C4-N3-Mo2=352.04 C5-C4-N3-C48=160.43 H20-C4-N3-Mo2=232.03 H20-C4-N3-C48= 40.42 H21-C4-N3-Mo2=113.80 H21-C4-N3-C48=282.20 N6-C5-C4-N3= 34.01 N6-C5-C4-H20=154.96 N6-C5-C4-H21=272.98 H22-C5-C4-N3=276.24 H22-C5-C4-H20= 37.19 H22-C5-C4-H21=155.20 H23-C5-C4-N3=156.59 H23-C5-C4-H20=277.55 H23-C5-C4-H21= 35.56 C5-N6-Mo2-N1=270.50 C5-N6-Mo2-N3= 30.36 C5-N6-Mo2-N11=136.47 C5-N6-Mo2-N87= 2.35 C7-N6-Mo2-N1= 29.81 C7-N6-Mo2-N3=149.66 C7-N6-Mo2-N11=255.78 C7-N6-Mo2-N87=121.65 C9-N6-Mo2-N1=150.32 C9-N6-Mo2-N3=270.17 C9-N6-Mo2-N11= 16.29 C9-N6-Mo2-N87=242.16 Mo2-N6-C5-C4=317.39 Mo2-N6-C5-H22= 75.22 Mo2-N6-C5-H23=194.63 C7-N6-C5-C4=200.90 C7-N6-C5-H22=318.72 C7-N6-C5-H23= 78.13 C9-N6-C5-C4= 77.23 C9-N6-C5-H22=195.05 C9-N6-C5-H23=314.46 C8-C7-N6-Mo2=317.19 C8-C7-N6-C5= 74.47 C8-C7-N6-C9=197.62 H14-C7-N6-Mo2= 74.55 H14-C7-N6-C5=191.83 H14-C7-N6-C9=314.98 H15-C7-N6-Mo2=194.39 H15-C7-N6-C5=311.67 H15-C7-N6-C9= 74.82 C7-C8-N1-Mo2=350.03 C7-C8-N1-C24=175.06 H12-C8-N1-Mo2=230.37 H12-C8-N1-C24= 55.40 H13-C8-N1-Mo2=112.21 H13-C8-N1-C24=297.24 N1-C8-C7-N6= 35.75 N1-C8-C7-H14=278.39 N1-C8-C7-H15=158.64 H12-C8-C7-N6=155.98 H12-C8-C7-H14= 38.63 H12-C8-C7-H15=278.87 H13-C8-C7-N6=274.20 H13-C8-C7-H14=156.85 H13-C8-C7-H15= 37.09 C10-C9-N6-Mo2=325.74 C10-C9-N6-C5=207.01 C10-C9-N6-C7= 83.45 H18-C9-N6-Mo2= 83.23 H18-C9-N6-C5=324.50 H18-C9-N6-C7=200.94 H19-C9-N6-Mo2=202.69 H19-C9-N6-C5= 83.96 H19-C9-N6-C7=320.40 N11-C10-C9-N6= 38.97 N11-C10-C9-H18=281.39 N11-C10-C9-H19=161.83 H16-C10-C9-N6=159.22 H16-C10-C9-H18= 41.64 H16-C10-C9-H19=282.08 H17-C10-C9-N6=277.17 H17-C10-C9-H18=159.60 H17-C10-C9-H19= 40.03 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 238 : : # atomic orbitals 237 : : # shells 137 : : # electrons 245 : : 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 -133.8634975 -0.133863E+03 0.626E-05 0.03 0.0 T 2 -133.8634975 0.764859E-08 0.245E-04 0.03 43.4 T 3 -133.8634975 -0.248471E-08 0.192E-04 0.03 55.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7208849 -19.6163 ... ... ... ... 117 2.0000 -0.3943456 -10.7307 118 2.0000 -0.3892730 -10.5927 119 2.0000 -0.3744047 -10.1881 120 2.0000 -0.3635356 -9.8923 121 2.0000 -0.3623562 -9.8602 122 2.0000 -0.3609682 -9.8224 123 0.6213 -0.2889434 -7.8625 (HOMO) 124 0.3747 -0.2879864 -7.8365 (LUMO) 125 0.0040 -0.2832222 -7.7069 126 0.0000 -0.2741808 -7.4608 127 -0.2668380 -7.2610 128 -0.2477504 -6.7416 ... ... ... 237 1.7414145 47.3863 ------------------------------------------------------------- HL-Gap 0.0009570 Eh 0.0260 eV Fermi-level -0.3067143 Eh -8.3461 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.001 sec ( 2.002%) Dispersion ... 0 min, 0.001 sec ( 1.498%) classical contributions ... 0 min, 0.000 sec ( 0.229%) integral evaluation ... 0 min, 0.008 sec ( 11.915%) iterations ... 0 min, 0.023 sec ( 33.134%) molecular gradient ... 0 min, 0.036 sec ( 50.495%) printout ... 0 min, 0.000 sec ( 0.695%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.906774464703 Eh :: :: total w/o Gsasa/hb -131.870828311239 Eh :: :: gradient norm 0.000200588437 Eh/a0 :: :: HOMO-LUMO gap 0.026040231309 eV :: ::.................................................:: :: SCC energy -133.863497456657 Eh :: :: -> isotropic ES 0.178331247132 Eh :: :: -> anisotropic ES 0.019445271597 Eh :: :: -> anisotropic XC 0.098826245119 Eh :: :: -> dispersion -0.149419995899 Eh :: :: -> Gsolv -0.076611403526 Eh :: :: -> Gelec -0.040665250061 Eh :: :: -> Gsasa -0.040470033336 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.948274822601 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00020 estimated CPU time 24.71 min estimated wall time 3.09 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.75 16.22 18.41 27.10 31.00 34.87 eigval : 43.08 52.11 58.56 67.81 70.17 76.01 eigval : 79.99 83.77 93.33 103.86 115.51 135.96 eigval : 138.31 151.62 155.05 164.01 166.63 168.44 eigval : 182.20 198.51 204.60 214.12 219.79 223.85 eigval : 227.82 239.82 250.04 260.40 267.25 275.87 eigval : 285.66 294.66 299.00 310.14 325.93 359.30 eigval : 364.47 367.52 381.88 386.50 400.36 410.72 eigval : 422.40 425.18 433.93 435.58 436.25 437.66 eigval : 454.75 472.33 480.63 483.90 493.26 495.23 eigval : 497.85 498.85 507.57 514.70 522.74 531.97 eigval : 535.63 538.86 561.37 572.35 578.41 593.80 eigval : 599.73 608.55 620.82 625.65 640.43 688.11 eigval : 710.83 721.31 726.04 731.10 738.85 742.52 eigval : 753.40 756.59 757.14 768.74 797.10 803.38 eigval : 803.51 805.65 807.82 843.29 847.74 851.06 eigval : 854.09 861.13 864.95 871.89 884.63 886.96 eigval : 889.66 891.16 893.19 894.59 896.05 898.95 eigval : 903.35 910.23 912.12 914.85 927.92 959.12 eigval : 963.80 974.50 992.96 998.96 1004.64 1007.06 eigval : 1010.39 1013.62 1038.54 1041.16 1050.45 1053.68 eigval : 1062.12 1066.86 1074.41 1074.62 1075.23 1078.00 eigval : 1084.80 1086.42 1097.50 1106.68 1121.63 1122.26 eigval : 1136.78 1139.75 1143.04 1144.03 1146.11 1168.24 eigval : 1172.67 1178.86 1179.93 1180.63 1182.51 1191.45 eigval : 1197.85 1205.88 1208.52 1210.02 1211.20 1221.40 eigval : 1223.08 1229.14 1233.09 1235.27 1239.13 1241.02 eigval : 1244.03 1246.13 1246.43 1249.17 1254.29 1259.65 eigval : 1268.67 1280.45 1294.17 1297.51 1306.32 1307.91 eigval : 1311.03 1318.31 1320.41 1322.80 1325.94 1331.90 eigval : 1335.43 1340.45 1342.76 1344.05 1346.12 1349.93 eigval : 1353.54 1354.84 1364.77 1372.51 1376.29 1413.28 eigval : 1416.47 1419.99 1423.21 1432.19 1435.52 1439.47 eigval : 1444.30 1446.39 1449.49 1451.80 1457.80 1461.18 eigval : 1461.60 1462.81 1479.64 1486.05 1491.15 1492.30 eigval : 1497.13 1508.75 1519.42 1524.21 1539.30 1556.64 eigval : 1575.05 1578.81 2822.97 2825.39 2854.11 2865.83 eigval : 2879.59 2889.14 2890.85 2894.87 2896.61 2903.42 eigval : 2904.79 2906.22 2912.31 2923.13 2924.02 2930.47 eigval : 2936.42 2952.09 2957.09 2963.51 2973.26 2994.87 eigval : 2995.02 3005.67 3007.71 3010.34 3015.81 3066.19 eigval : 3074.60 3076.54 3076.61 3082.65 3084.16 3084.27 eigval : 3091.56 3092.51 3096.85 3103.05 3103.44 3471.77 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7208848 -19.6163 ... ... ... ... 111 2.0000 -0.3999247 -10.8825 112 2.0000 -0.3988329 -10.8528 113 2.0000 -0.3979003 -10.8274 114 2.0000 -0.3968156 -10.7979 115 2.0000 -0.3960567 -10.7773 116 2.0000 -0.3949961 -10.7484 117 2.0000 -0.3943441 -10.7306 118 2.0000 -0.3892727 -10.5926 119 2.0000 -0.3744047 -10.1881 120 2.0000 -0.3635364 -9.8923 121 2.0000 -0.3623567 -9.8602 122 2.0000 -0.3609668 -9.8224 123 0.6215 -0.2889436 -7.8626 (HOMO) 124 0.3746 -0.2879855 -7.8365 (LUMO) 125 0.0040 -0.2832232 -7.7069 126 0.0000 -0.2741803 -7.4608 127 -0.2668376 -7.2610 128 -0.2477514 -6.7417 129 -0.2474773 -6.7342 130 -0.2456275 -6.6839 131 -0.2131175 -5.7992 132 -0.2120391 -5.7699 133 -0.2055956 -5.5945 134 -0.2032973 -5.5320 ... ... ... 237 1.7414146 47.3863 ------------------------------------------------------------- HL-Gap 0.0009581 Eh 0.0261 eV Fermi-level -0.3067139 Eh -8.3461 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.258 26.699 7.674 2 42 Mo 4.929 0.658 354.256 38.712 3 7 N 2.677 -0.250 26.507 7.647 4 6 C 3.818 0.006 20.464 6.438 5 6 C 3.819 -0.016 20.845 6.498 6 7 N 3.523 -0.126 23.726 7.234 7 6 C 3.829 -0.015 20.819 6.492 8 6 C 3.834 0.011 20.365 6.420 9 6 C 3.805 -0.018 20.894 6.507 10 6 C 3.835 0.007 20.431 6.431 11 7 N 2.677 -0.258 26.703 7.675 12 1 H 0.923 0.057 2.235 2.338 13 1 H 0.923 0.054 2.270 2.356 14 1 H 0.924 0.081 1.966 2.193 15 1 H 0.923 0.076 2.019 2.222 16 1 H 0.923 0.065 2.136 2.286 17 1 H 0.923 0.054 2.268 2.355 18 1 H 0.924 0.085 1.931 2.173 19 1 H 0.924 0.077 2.015 2.220 20 1 H 0.923 0.062 2.174 2.306 21 1 H 0.923 0.060 2.200 2.320 22 1 H 0.924 0.077 2.008 2.216 23 1 H 0.923 0.079 1.991 2.206 24 6 C 3.845 -0.012 20.766 6.482 25 6 C 3.804 -0.079 22.005 6.678 26 6 C 2.957 0.100 25.789 8.329 27 7 N 1.836 -0.316 29.037 7.986 28 6 C 2.899 0.175 24.237 8.072 29 7 N 1.837 -0.327 29.343 8.027 30 6 C 2.991 0.115 25.460 8.277 31 6 C 2.919 -0.056 29.391 8.890 32 6 C 2.916 -0.034 28.847 8.807 33 6 C 2.915 -0.036 28.903 8.816 34 6 C 2.914 -0.059 29.460 8.900 35 6 C 2.975 -0.030 28.749 8.795 36 6 C 3.844 0.013 20.324 6.413 37 6 C 3.808 -0.083 22.071 6.688 38 6 C 2.961 0.105 25.673 8.311 39 7 N 1.837 -0.307 28.813 7.955 40 6 C 2.892 0.173 24.282 8.079 41 7 N 1.837 -0.333 29.497 8.049 42 6 C 2.984 0.111 25.548 8.291 43 6 C 2.919 -0.064 29.586 8.920 44 6 C 2.914 -0.042 29.032 8.835 45 6 C 2.913 -0.043 29.078 8.842 46 6 C 2.913 -0.061 29.506 8.907 47 6 C 2.971 -0.018 28.449 8.749 48 6 C 3.843 0.013 20.330 6.414 49 6 C 3.813 -0.092 22.243 6.713 50 6 C 2.961 0.107 25.627 8.303 51 7 N 1.840 -0.324 29.251 8.015 52 6 C 2.897 0.171 24.315 8.085 53 7 N 1.837 -0.311 28.907 7.968 54 6 C 2.989 0.106 25.653 8.308 55 6 C 2.919 -0.053 29.320 8.880 56 6 C 2.916 -0.031 28.768 8.795 57 6 C 2.916 -0.035 28.868 8.811 58 6 C 2.915 -0.050 29.232 8.866 59 6 C 2.974 -0.027 28.679 8.784 60 1 H 0.924 0.140 1.464 1.892 61 1 H 0.924 0.035 2.523 2.484 62 1 H 0.924 0.057 2.234 2.337 63 1 H 0.924 0.060 2.202 2.321 64 1 H 0.925 0.005 2.968 2.694 65 1 H 0.926 0.036 2.502 2.473 66 1 H 0.926 0.042 2.424 2.435 67 1 H 0.926 0.047 2.362 2.403 68 1 H 0.926 0.035 2.523 2.484 69 1 H 0.924 0.070 2.084 2.258 70 1 H 0.923 0.056 2.248 2.345 71 1 H 0.924 0.068 2.105 2.269 72 1 H 0.925 0.057 2.233 2.337 73 1 H 0.925 0.007 2.944 2.683 74 1 H 0.926 0.036 2.507 2.476 75 1 H 0.926 0.040 2.453 2.449 76 1 H 0.926 0.043 2.411 2.428 77 1 H 0.926 0.033 2.541 2.493 78 1 H 0.924 0.051 2.309 2.376 79 1 H 0.924 0.069 2.101 2.267 80 1 H 0.924 0.109 1.707 2.043 81 1 H 0.925 0.041 2.436 2.441 82 1 H 0.925 0.010 2.896 2.661 83 1 H 0.926 0.047 2.355 2.400 84 1 H 0.926 0.047 2.357 2.401 85 1 H 0.926 0.046 2.368 2.406 86 1 H 0.926 0.032 2.559 2.501 87 7 N 1.717 -0.468 33.261 8.530 88 1 H 0.861 0.217 1.024 1.585 Mol. C6AA /au·bohr⁶ : 100709.881652 Mol. C8AA /au·bohr⁸ : 2730927.921407 Mol. α(0) /au : 503.833591 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 3.384 -- 2 Mo 1.143 8 C 0.998 24 C 0.997 2 42 Mo 7.157 -- 87 N 2.211 1 N 1.143 11 N 1.124 3 N 1.109 6 N 0.363 3 7 N 3.355 -- 2 Mo 1.109 48 C 1.002 4 C 0.998 4 6 C 3.982 -- 3 N 0.998 5 C 0.989 20 H 0.956 21 H 0.948 5 6 C 3.968 -- 4 C 0.989 6 N 0.972 23 H 0.963 22 H 0.948 6 7 N 3.437 -- 7 C 0.974 5 C 0.972 9 C 0.969 2 Mo 0.363 7 6 C 3.969 -- 8 C 0.988 6 N 0.974 15 H 0.962 14 H 0.944 8 6 C 3.984 -- 1 N 0.998 7 C 0.988 12 H 0.950 13 H 0.947 9 6 C 3.966 -- 10 C 0.990 6 N 0.969 19 H 0.964 18 H 0.953 10 6 C 3.981 -- 11 N 0.997 9 C 0.990 16 H 0.956 17 H 0.942 11 7 N 3.372 -- 2 Mo 1.124 36 C 1.006 10 C 0.997 12 1 H 0.996 -- 8 C 0.950 13 1 H 0.996 -- 8 C 0.947 14 1 H 0.993 -- 7 C 0.944 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.956 17 1 H 0.996 -- 10 C 0.942 18 1 H 0.992 -- 9 C 0.953 19 1 H 0.993 -- 9 C 0.964 20 1 H 0.995 -- 4 C 0.956 21 1 H 0.995 -- 4 C 0.948 22 1 H 0.993 -- 5 C 0.948 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.966 -- 1 N 0.997 25 C 0.978 61 H 0.963 60 H 0.906 25 6 C 3.993 -- 26 C 1.002 24 C 0.978 63 H 0.958 62 H 0.941 26 6 C 3.847 -- 27 N 1.406 35 C 1.253 25 C 1.002 27 7 N 3.016 -- 26 C 1.406 28 C 1.361 28 6 C 3.949 -- 29 N 1.492 27 N 1.361 64 H 0.956 29 7 N 2.964 -- 28 C 1.492 30 C 1.251 30 6 C 3.966 -- 31 C 1.297 29 N 1.251 35 C 1.234 31 6 C 3.943 -- 32 C 1.502 30 C 1.297 65 H 0.969 32 6 C 3.954 -- 31 C 1.502 33 C 1.352 66 H 0.970 33 6 C 3.975 -- 34 C 1.514 32 C 1.352 67 H 0.970 34 6 C 3.926 -- 33 C 1.514 35 C 1.284 68 H 0.966 35 6 C 3.989 -- 34 C 1.284 26 C 1.253 30 C 1.234 36 6 C 3.972 -- 11 N 1.006 70 H 0.956 37 C 0.954 69 H 0.933 37 6 C 3.993 -- 38 C 1.009 72 H 0.966 71 H 0.964 36 C 0.954 38 6 C 3.809 -- 39 N 1.367 47 C 1.232 37 C 1.009 39 7 N 2.987 -- 40 C 1.379 38 C 1.367 40 6 C 3.944 -- 41 N 1.467 39 N 1.379 73 H 0.956 41 7 N 2.934 -- 40 C 1.467 42 C 1.246 42 6 C 3.962 -- 43 C 1.305 41 N 1.246 47 C 1.211 43 6 C 3.910 -- 44 C 1.470 42 C 1.305 74 H 0.968 44 6 C 3.929 -- 43 C 1.470 45 C 1.369 75 H 0.970 45 6 C 3.964 -- 46 C 1.485 44 C 1.369 76 H 0.970 46 6 C 3.886 -- 45 C 1.485 47 C 1.267 77 H 0.954 47 6 C 3.986 -- 46 C 1.267 38 C 1.232 42 C 1.211 48 6 C 3.976 -- 3 N 1.002 78 H 0.965 49 C 0.958 79 H 0.937 49 6 C 3.990 -- 50 C 1.019 81 H 0.968 48 C 0.958 80 H 0.900 50 6 C 3.881 -- 51 N 1.416 59 C 1.255 49 C 1.019 51 7 N 3.011 -- 50 C 1.416 52 C 1.357 52 6 C 3.956 -- 53 N 1.502 51 N 1.357 82 H 0.957 53 7 N 2.978 -- 52 C 1.502 54 C 1.256 54 6 C 3.968 -- 55 C 1.295 53 N 1.256 59 C 1.232 55 6 C 3.945 -- 56 C 1.507 54 C 1.295 83 H 0.968 58 C 0.101 56 6 C 3.955 -- 55 C 1.507 57 C 1.352 84 H 0.970 57 6 C 3.971 -- 58 C 1.515 56 C 1.352 85 H 0.970 58 6 C 3.940 -- 57 C 1.515 59 C 1.286 86 H 0.964 55 C 0.101 59 6 C 3.987 -- 58 C 1.286 50 C 1.255 54 C 1.232 60 1 H 0.979 -- 24 C 0.906 61 1 H 0.998 -- 24 C 0.963 62 1 H 0.992 -- 25 C 0.941 63 1 H 0.990 -- 25 C 0.958 64 1 H 0.999 -- 28 C 0.956 65 1 H 0.998 -- 31 C 0.969 66 1 H 0.997 -- 32 C 0.970 67 1 H 0.997 -- 33 C 0.970 68 1 H 0.999 -- 34 C 0.966 69 1 H 0.994 -- 36 C 0.933 70 1 H 0.995 -- 36 C 0.956 71 1 H 0.991 -- 37 C 0.964 72 1 H 0.995 -- 37 C 0.966 73 1 H 0.999 -- 40 C 0.956 74 1 H 0.998 -- 43 C 0.968 75 1 H 0.998 -- 44 C 0.970 76 1 H 0.997 -- 45 C 0.970 77 1 H 0.999 -- 46 C 0.954 78 1 H 0.996 -- 48 C 0.965 79 1 H 0.994 -- 48 C 0.937 80 1 H 0.984 -- 49 C 0.900 81 1 H 0.997 -- 49 C 0.968 82 1 H 0.999 -- 52 C 0.957 83 1 H 0.997 -- 55 C 0.968 84 1 H 0.997 -- 56 C 0.970 85 1 H 0.997 -- 57 C 0.970 86 1 H 0.999 -- 58 C 0.964 87 7 N 3.381 -- 2 Mo 2.211 88 H 0.901 88 1 H 0.952 -- 87 N 0.901 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.348 -0.180 7.495 full: 4.834 -0.584 8.029 23.868 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -143.508 21.774 -6.036 -48.008 46.352 149.544 q+dip: -153.856 32.314 -6.170 -46.802 44.209 160.025 full: -156.495 31.167 -5.917 -51.505 45.870 162.412 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 722.7376462 center of mass at/Å : -4.9616267 1.7380449 3.6891020 moments of inertia/u·Å² : 0.3913319E+04 0.1038846E+05 0.1109446E+05 rotational constants/cm⁻¹ : 0.4307758E-02 0.1622727E-02 0.1519465E-02 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9097006 2 42 Mo 3 7 N 1.9393965 (max) 3 7 N 4 6 C 1.4494262 4 6 C 5 6 C 1.5286429 5 6 C 6 7 N 1.4670916 6 7 N 7 6 C 1.4648960 1 7 N 8 6 C 1.4511161 7 6 C 8 6 C 1.5284709 6 7 N 9 6 C 1.4683197 9 6 C 10 6 C 1.5260152 2 42 Mo 11 7 N 1.9201317 10 6 C 11 7 N 1.4517884 8 6 C 12 1 H 1.1003998 8 6 C 13 1 H 1.1033896 7 6 C 14 1 H 1.0947749 7 6 C 15 1 H 1.0991189 10 6 C 16 1 H 1.0996436 10 6 C 17 1 H 1.1000861 9 6 C 18 1 H 1.0931243 9 6 C 19 1 H 1.0976566 4 6 C 20 1 H 1.0987915 4 6 C 21 1 H 1.1029871 5 6 C 22 1 H 1.0936709 5 6 C 23 1 H 1.0981526 1 7 N 24 6 C 1.4510879 24 6 C 25 6 C 1.5427349 26 6 C 27 7 N 1.3280549 27 7 N 28 6 C 1.3264760 28 6 C 29 7 N 1.3066665 29 7 N 30 6 C 1.3567606 30 6 C 31 6 C 1.4036512 31 6 C 32 6 C 1.3743263 32 6 C 33 6 C 1.3970223 33 6 C 34 6 C 1.3735582 26 6 C 35 6 C 1.4185412 30 6 C 35 6 C 1.4250441 34 6 C 35 6 C 1.4087487 11 7 N 36 6 C 1.4459547 38 6 C 39 7 N 1.3362551 39 7 N 40 6 C 1.3237694 40 6 C 41 7 N 1.3107978 41 7 N 42 6 C 1.3576383 42 6 C 43 6 C 1.4029126 43 6 C 44 6 C 1.3799339 44 6 C 45 6 C 1.3938016 45 6 C 46 6 C 1.3784164 38 6 C 47 6 C 1.4210423 42 6 C 47 6 C 1.4295649 46 6 C 47 6 C 1.4127837 3 7 N 48 6 C 1.4477573 48 6 C 49 6 C 1.5414826 50 6 C 51 7 N 1.3287974 51 7 N 52 6 C 1.3291772 52 6 C 53 7 N 1.3053381 53 7 N 54 6 C 1.3561615 54 6 C 55 6 C 1.4045073 55 6 C 56 6 C 1.3739751 56 6 C 57 6 C 1.3973120 57 6 C 58 6 C 1.3731483 50 6 C 59 6 C 1.4168154 54 6 C 59 6 C 1.4251477 58 6 C 59 6 C 1.4080462 24 6 C 60 1 H 1.0935992 24 6 C 61 1 H 1.0978746 25 6 C 62 1 H 1.0967376 25 6 C 63 1 H 1.0946110 28 6 C 64 1 H 1.0853280 31 6 C 65 1 H 1.0789174 32 6 C 66 1 H 1.0793498 33 6 C 67 1 H 1.0798897 34 6 C 68 1 H 1.0794701 36 6 C 69 1 H 1.0955619 36 6 C 70 1 H 1.0999748 37 6 C 71 1 H 1.0907296 37 6 C 72 1 H 1.0891864 40 6 C 73 1 H 1.0855106 43 6 C 74 1 H 1.0792262 44 6 C 75 1 H 1.0800983 45 6 C 76 1 H 1.0805765 46 6 C 77 1 H 1.0800788 48 6 C 78 1 H 1.0974206 48 6 C 79 1 H 1.0955456 49 6 C 80 1 H 1.0959535 49 6 C 81 1 H 1.0895345 52 6 C 82 1 H 1.0850959 55 6 C 83 1 H 1.0786923 (min) 56 6 C 84 1 H 1.0798724 57 6 C 85 1 H 1.0799524 58 6 C 86 1 H 1.0789668 2 42 Mo 87 7 N 1.7216529 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0905013 1.1033896 1.0786923 6 C 6 C 26 1.4263710 1.5427349 1.3731483 6 C 7 N 21 1.3839681 1.4683197 1.3053381 7 N 42 Mo 4 1.8727204 1.9393965 1.7216529 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.75 16.22 18.41 27.10 31.00 34.87 eigval : 43.08 52.11 58.56 67.81 70.17 76.01 eigval : 79.99 83.77 93.33 103.86 115.51 135.96 eigval : 138.31 151.62 155.05 164.01 166.63 168.44 eigval : 182.20 198.51 204.60 214.12 219.79 223.85 eigval : 227.82 239.82 250.04 260.40 267.25 275.87 eigval : 285.66 294.66 299.00 310.14 325.93 359.30 eigval : 364.47 367.52 381.88 386.50 400.36 410.72 eigval : 422.40 425.18 433.93 435.58 436.25 437.66 eigval : 454.75 472.33 480.63 483.90 493.26 495.23 eigval : 497.85 498.85 507.57 514.70 522.74 531.97 eigval : 535.63 538.86 561.37 572.35 578.41 593.80 eigval : 599.73 608.55 620.82 625.65 640.43 688.11 eigval : 710.83 721.31 726.04 731.10 738.85 742.52 eigval : 753.40 756.59 757.14 768.74 797.10 803.38 eigval : 803.51 805.65 807.82 843.29 847.74 851.06 eigval : 854.09 861.13 864.95 871.89 884.63 886.96 eigval : 889.66 891.16 893.19 894.59 896.05 898.95 eigval : 903.35 910.23 912.12 914.85 927.92 959.12 eigval : 963.80 974.50 992.96 998.96 1004.64 1007.06 eigval : 1010.39 1013.62 1038.54 1041.16 1050.45 1053.68 eigval : 1062.12 1066.86 1074.41 1074.62 1075.23 1078.00 eigval : 1084.80 1086.42 1097.50 1106.68 1121.63 1122.26 eigval : 1136.78 1139.75 1143.04 1144.03 1146.11 1168.24 eigval : 1172.67 1178.86 1179.93 1180.63 1182.51 1191.45 eigval : 1197.85 1205.88 1208.52 1210.02 1211.20 1221.40 eigval : 1223.08 1229.14 1233.09 1235.27 1239.13 1241.02 eigval : 1244.03 1246.13 1246.43 1249.17 1254.29 1259.65 eigval : 1268.67 1280.45 1294.17 1297.51 1306.32 1307.91 eigval : 1311.03 1318.31 1320.41 1322.80 1325.94 1331.90 eigval : 1335.43 1340.45 1342.76 1344.05 1346.12 1349.93 eigval : 1353.54 1354.84 1364.77 1372.51 1376.29 1413.28 eigval : 1416.47 1419.99 1423.21 1432.19 1435.52 1439.47 eigval : 1444.30 1446.39 1449.49 1451.80 1457.80 1461.18 eigval : 1461.60 1462.81 1479.64 1486.05 1491.15 1492.30 eigval : 1497.13 1508.75 1519.42 1524.21 1539.30 1556.64 eigval : 1575.05 1578.81 2822.97 2825.39 2854.11 2865.83 eigval : 2879.59 2889.14 2890.85 2894.87 2896.61 2903.42 eigval : 2904.79 2906.22 2912.31 2923.13 2924.02 2930.47 eigval : 2936.42 2952.09 2957.09 2963.51 2973.26 2994.87 eigval : 2995.02 3005.67 3007.71 3010.34 3015.81 3066.19 eigval : 3074.60 3076.54 3076.61 3082.65 3084.16 3084.27 eigval : 3091.56 3092.51 3096.85 3103.05 3103.44 3471.77 reduced masses (amu) 1: 21.70 2: 15.74 3: 16.96 4: 18.98 5: 18.09 6: 17.36 7: 14.40 8: 14.05 9: 14.34 10: 14.20 11: 14.23 12: 13.50 13: 15.28 14: 12.58 15: 13.68 16: 12.21 17: 10.68 18: 12.79 19: 20.72 20: 16.72 21: 13.62 22: 19.21 23: 13.61 24: 21.41 25: 13.08 26: 11.38 27: 13.94 28: 12.62 29: 12.00 30: 11.96 31: 15.17 32: 10.74 33: 15.43 34: 17.91 35: 17.21 36: 14.15 37: 14.02 38: 12.30 39: 22.22 40: 14.07 41: 16.50 42: 12.24 43: 10.19 44: 14.71 45: 10.40 46: 17.44 47: 24.52 48: 9.45 49: 11.46 50: 13.85 51: 12.42 52: 11.76 53: 11.42 54: 11.63 55: 11.18 56: 10.03 57: 10.06 58: 10.11 59: 10.19 60: 10.14 61: 11.12 62: 11.33 63: 11.36 64: 11.31 65: 10.91 66: 12.32 67: 12.03 68: 12.39 69: 11.06 70: 11.95 71: 13.71 72: 12.49 73: 14.62 74: 11.25 75: 10.21 76: 11.21 77: 10.77 78: 10.66 79: 10.46 80: 10.37 81: 10.09 82: 10.36 83: 10.69 84: 5.62 85: 4.32 86: 10.73 87: 10.16 88: 10.95 89: 10.13 90: 10.32 91: 5.87 92: 4.22 93: 5.43 94: 9.97 95: 5.95 96: 9.36 97: 9.75 98: 11.35 99: 7.47 100: 3.73 101: 3.64 102: 3.68 103: 6.24 104: 5.54 105: 6.71 106: 8.87 107: 4.21 108: 6.31 109: 5.87 110: 4.59 111: 4.52 112: 6.39 113: 6.57 114: 10.08 115: 7.22 116: 3.16 117: 3.37 118: 3.39 119: 8.89 120: 9.57 121: 7.65 122: 8.08 123: 9.32 124: 13.65 125: 13.14 126: 13.82 127: 8.84 128: 8.55 129: 8.15 130: 8.26 131: 8.16 132: 8.69 133: 7.08 134: 7.59 135: 6.75 136: 6.49 137: 7.24 138: 8.71 139: 10.14 140: 8.73 141: 8.78 142: 7.91 143: 7.56 144: 8.19 145: 6.64 146: 6.03 147: 5.63 148: 5.26 149: 5.49 150: 5.01 151: 3.10 152: 3.66 153: 3.00 154: 4.67 155: 2.89 156: 6.87 157: 4.77 158: 6.22 159: 8.46 160: 8.26 161: 8.74 162: 5.59 163: 4.63 164: 5.02 165: 5.21 166: 4.96 167: 4.62 168: 5.93 169: 5.49 170: 4.41 171: 4.79 172: 4.60 173: 3.46 174: 5.90 175: 6.58 176: 4.98 177: 7.51 178: 8.50 179: 5.23 180: 6.56 181: 7.72 182: 7.79 183: 4.42 184: 4.54 185: 7.37 186: 7.60 187: 5.20 188: 6.10 189: 8.06 190: 5.15 191: 6.77 192: 6.88 193: 9.08 194: 9.47 195: 10.87 196: 10.38 197: 10.91 198: 9.45 199: 8.71 200: 6.75 201: 8.48 202: 7.45 203: 5.78 204: 4.96 205: 2.41 206: 3.11 207: 5.63 208: 2.12 209: 3.34 210: 3.13 211: 7.72 212: 2.24 213: 2.37 214: 10.15 215: 1.98 216: 1.91 217: 10.83 218: 11.12 219: 11.29 220: 11.36 221: 11.67 222: 11.48 223: 11.46 224: 11.50 225: 1.85 226: 1.84 227: 1.92 228: 1.73 229: 1.56 230: 1.49 231: 1.60 232: 1.74 233: 1.75 234: 1.78 235: 1.81 236: 1.75 237: 1.74 238: 1.63 239: 1.71 240: 1.71 241: 1.62 242: 1.73 243: 1.74 244: 1.71 245: 1.73 246: 1.80 247: 1.78 248: 1.68 249: 1.76 250: 1.76 251: 1.76 252: 1.76 253: 1.80 254: 1.75 255: 1.75 256: 1.81 257: 1.86 258: 1.81 259: 1.87 260: 1.87 261: 1.87 262: 1.89 263: 1.87 264: 1.97 IR intensities (km·mol⁻¹) 1: 44.86 2: 0.62 3: 19.51 4: 2.52 5: 20.50 6: 11.53 7: 13.70 8: 18.37 9: 1.28 10: 6.11 11: 8.71 12: 10.18 13: 1.71 14: 5.66 15: 34.91 16: 19.83 17: 0.95 18: 8.40 19: 6.12 20: 23.22 21: 1.60 22: 99.22 23: 82.18 24: 35.60 25: 43.39 26: 27.81 27: 42.44 28: 7.12 29: 0.98 30: 6.83 31: 28.62 32:154.69 33:227.10 34: 25.90 35: 21.79 36: 99.40 37: 4.83 38: 0.46 39: 61.03 40: 8.19 41: 15.39 42: 20.00 43: 72.40 44: 24.62 45: 30.31 46: 5.08 47: 72.71 48: 2.79 49: 6.43 50: 67.99 51: 27.30 52: 6.91 53: 13.51 54: 71.04 55: 8.40 56: 37.52 57: 5.32 58:165.78 59: 4.55 60: 1.49 61: 64.91 62: 16.99 63: 31.96 64: 87.04 65: 37.86 66: 42.95 67: 2.99 68:101.49 69: 49.61 70: 20.82 71: 73.63 72: 25.84 73: 7.77 74: 4.91 75: 22.27 76: 22.99 77: 74.27 78:278.21 79: 16.19 80: 67.57 81:237.10 82: 89.02 83:139.96 84:****** 85:793.59 86:224.22 87: 13.02 88: 26.14 89: 68.99 90: 3.60 91:139.47 92: 40.36 93: 37.31 94:327.99 95: 67.22 96: 12.72 97:129.51 98: 18.79 99: 45.41 100: 27.90 101:116.12 102: 65.43 103: 23.38 104:270.71 105:138.25 106: 13.68 107: 20.52 108: 89.23 109: 98.60 110: 13.06 111:263.99 112: 24.51 113:116.65 114: 41.72 115:121.18 116: 18.07 117:211.56 118: 2.85 119: 89.68 120: 35.97 121:185.01 122:137.07 123: 60.18 124: 92.40 125: 4.68 126: 28.53 127: 24.16 128: 24.19 129:104.78 130: 63.82 131: 32.15 132: 66.67 133: 5.05 134: 19.82 135: 65.25 136: 58.90 137: 9.46 138: 48.80 139: 93.47 140: 53.79 141: 37.35 142: 47.14 143: 98.33 144: 14.85 145:686.79 146:156.91 147: 76.62 148: 51.46 149: 36.23 150:401.44 151:****** 152:103.30 153: 67.77 154:330.81 155:450.13 156:219.72 157: 55.93 158: 52.44 159:164.91 160: 13.32 161: 12.28 162: 33.70 163:836.66 164:549.80 165:272.08 166:110.15 167:113.29 168:623.15 169: 76.84 170:****** 171:341.52 172: 35.75 173:294.74 174:130.98 175:116.62 176:482.79 177:****** 178:280.79 179:401.25 180:708.75 181: 61.49 182:****** 183:161.21 184:148.12 185:****** 186:240.51 187: 28.56 188:152.07 189:126.57 190: 8.93 191:119.72 192:193.75 193:157.52 194: 60.36 195: 66.67 196: 63.74 197: 96.80 198:295.22 199:****** 200:107.44 201: 60.10 202:130.57 203:117.30 204:280.94 205: 91.35 206:261.03 207:223.87 208: 26.09 209:312.61 210: 4.92 211:294.48 212: 7.80 213:275.73 214:334.28 215: 12.95 216: 23.81 217:299.35 218: 60.74 219:****** 220:590.37 221:804.43 222:286.27 223: 59.39 224:339.32 225:165.54 226:122.01 227:165.13 228:160.47 229:357.64 230:294.67 231:498.06 232:425.06 233:627.24 234:347.20 235: 89.32 236:375.22 237:199.28 238:191.86 239:144.31 240:238.34 241:174.77 242: 21.44 243: 23.12 244: 47.15 245: 9.56 246:204.09 247:****** 248:499.20 249:142.60 250:176.51 251:191.64 252:****** 253:213.54 254: 28.11 255:134.10 256:102.99 257:149.21 258: 50.35 259: 42.46 260:160.95 261:457.94 262:143.61 263: 19.69 264:227.59 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 258 : : # 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 10.75 -2.34590 ( 0.21%) -1.51198 ( 99.79%) -1.51376 2 16.22 -2.10220 ( 1.09%) -1.39011 ( 98.91%) -1.39790 3 18.41 -2.02715 ( 1.80%) -1.35256 ( 98.20%) -1.36473 4 27.10 -1.79815 ( 7.95%) -1.23796 ( 92.05%) -1.28247 5 31.00 -1.71863 ( 12.88%) -1.19814 ( 87.12%) -1.26515 6 34.87 -1.64913 ( 19.13%) -1.16332 ( 80.87%) -1.25623 7 43.08 -1.52420 ( 35.53%) -1.10067 ( 64.47%) -1.25114 8 52.11 -1.41194 ( 54.12%) -1.04429 ( 45.88%) -1.24328 9 58.56 -1.34325 ( 65.29%) -1.00975 ( 34.71%) -1.22749 10 67.81 -1.25698 ( 77.18%) -0.96628 ( 22.82%) -1.19065 11 70.17 -1.23691 ( 79.50%) -0.95615 ( 20.50%) -1.17936 12 76.01 -1.19002 ( 84.23%) -0.93246 ( 15.77%) -1.14940 13 79.99 -1.16016 ( 86.75%) -0.91736 ( 13.25%) -1.12800 14 83.77 -1.13316 ( 88.74%) -0.90368 ( 11.26%) -1.10731 15 93.33 -1.07008 ( 92.39%) -0.87166 ( 7.61%) -1.05498 16 103.86 -1.00791 ( 94.90%) -0.83999 ( 5.10%) -0.99935 17 115.51 -0.94638 ( 96.61%) -0.80850 ( 3.39%) -0.94170 18 135.96 -0.85268 ( 98.20%) -0.76019 ( 1.80%) -0.85101 19 138.31 -0.84290 ( 98.32%) -0.75512 ( 1.68%) -0.84142 20 151.62 -0.79064 ( 98.83%) -0.72792 ( 1.17%) -0.78991 21 155.05 -0.77798 ( 98.93%) -0.72129 ( 1.07%) -0.77737 22 164.01 -0.74629 ( 99.14%) -0.70464 ( 0.86%) -0.74593 23 166.63 -0.73737 ( 99.20%) -0.69994 ( 0.80%) -0.73707 24 168.44 -0.73131 ( 99.23%) -0.69675 ( 0.77%) -0.73105 25 182.20 -0.68746 ( 99.44%) -0.67348 ( 0.56%) -0.68738 26 198.51 -0.64008 ( 99.60%) -0.64808 ( 0.40%) -0.64011 27 204.60 -0.62354 ( 99.64%) -0.63914 ( 0.36%) -0.62359 28 214.12 -0.59875 ( 99.70%) -0.62565 ( 0.30%) -0.59883 29 219.79 -0.58463 ( 99.73%) -0.61792 ( 0.27%) -0.58472 30 223.85 -0.57476 ( 99.75%) -0.61250 ( 0.25%) -0.57485 31 227.82 -0.56532 ( 99.77%) -0.60729 ( 0.23%) -0.56541 32 239.82 -0.53792 ( 99.81%) -0.59207 ( 0.19%) -0.53802 33 250.04 -0.51588 ( 99.84%) -0.57971 ( 0.16%) -0.51598 34 260.40 -0.49466 ( 99.86%) -0.56769 ( 0.14%) -0.49476 35 267.25 -0.48119 ( 99.88%) -0.56000 ( 0.12%) -0.48129 36 275.87 -0.46486 ( 99.89%) -0.55059 ( 0.11%) -0.46495 37 285.66 -0.44708 ( 99.91%) -0.54026 ( 0.09%) -0.44717 38 294.66 -0.43145 ( 99.92%) -0.53108 ( 0.08%) -0.43153 39 299.00 -0.42412 ( 99.92%) -0.52675 ( 0.08%) -0.42420 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.419E+19 24791.634 156.107 153.699 ROT 0.513E+08 888.752 2.981 38.261 INT 0.215E+27 25680.386 159.088 191.960 TR 0.188E+29 1481.254 4.968 45.593 TOT 27161.6400 164.0565 237.5531 993.9221 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.432848E-01 0.740613E+00 0.112869E+00 0.627744E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.279030356792 Eh :: ::.................................................:: :: total energy -131.906774468058 Eh :: :: zero point energy 0.697328417556 Eh :: :: G(RRHO) w/o ZPVE -0.069584306291 Eh :: :: G(RRHO) contrib. 0.627744111266 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.906774468058 Eh | | TOTAL ENTHALPY -131.166161221986 Eh | | TOTAL FREE ENERGY -131.279030356792 Eh | | GRADIENT NORM 0.000195726613 Eh/α | | HOMO-LUMO GAP 0.026071051130 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:20.889 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.501 sec * cpu-time: 0 d, 0 h, 3 min, 44.962 sec * ratio c/w: 7.893 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.092 sec * cpu-time: 0 d, 0 h, 0 min, 0.670 sec * ratio c/w: 7.314 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.744 sec * cpu-time: 0 d, 0 h, 0 min, 45.913 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.529 sec * cpu-time: 0 d, 0 h, 2 min, 57.409 sec * ratio c/w: 7.875 speedup