----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:55.298 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node067 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 271 : : # shells 163 : : # electrons 267 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -144.6115168 -0.144612E+03 0.497E+00 1.97 0.0 T 2 -143.9005557 0.710961E+00 0.477E+00 3.53 1.0 T 3 -146.0386501 -0.213809E+01 0.207E+00 1.92 1.0 T 4 -146.0720139 -0.333639E-01 0.159E+00 2.02 1.0 T 5 -145.9825102 0.895037E-01 0.112E+00 2.07 1.0 T 6 -146.0556320 -0.731218E-01 0.769E-01 2.00 1.0 T 7 -146.0765831 -0.209512E-01 0.554E-01 2.02 1.0 T 8 -146.0781552 -0.157208E-02 0.141E-01 1.99 1.0 T 9 -146.0789877 -0.832518E-03 0.112E-01 2.02 1.0 T 10 -146.0791880 -0.200283E-03 0.868E-02 2.02 1.0 T 11 -146.0790774 0.110621E-03 0.658E-02 2.02 1.0 T 12 -146.0792766 -0.199154E-03 0.274E-02 2.02 1.0 T 13 -146.0792963 -0.197469E-04 0.190E-02 2.02 1.0 T 14 -146.0792996 -0.325137E-05 0.199E-02 2.02 1.0 T 15 -146.0793114 -0.118832E-04 0.100E-02 2.02 1.0 T 16 -146.0793117 -0.268430E-06 0.742E-03 2.02 1.3 T 17 -146.0793148 -0.310017E-05 0.417E-03 2.02 2.3 T 18 -146.0793151 -0.259876E-06 0.304E-03 2.02 3.1 T 19 -146.0793154 -0.287330E-06 0.124E-03 2.02 7.6 T 20 -146.0793154 -0.232015E-07 0.101E-03 2.02 9.3 T 21 -146.0793154 -0.514621E-07 0.377E-04 2.02 24.9 T 22 -146.0793154 -0.486673E-08 0.226E-04 2.02 41.6 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0638129 -28.9478 ... ... ... ... 128 2.0000 -0.4178320 -11.3698 129 2.0000 -0.4157631 -11.3135 130 2.0000 -0.4019724 -10.9382 131 2.0000 -0.3938869 -10.7182 132 2.0000 -0.3794991 -10.3267 133 1.9990 -0.3740450 -10.1783 134 1.0010 -0.3608669 -9.8197 (HOMO) 135 -0.2865574 -7.7976 (LUMO) 136 -0.2754607 -7.4957 137 -0.2305940 -6.2748 138 -0.2167266 -5.8974 139 -0.1803749 -4.9083 ... ... ... 271 1.8731678 50.9715 ------------------------------------------------------------- HL-Gap 0.0743095 Eh 2.0221 eV Fermi-level -0.3455833 Eh -9.4038 eV SCC (total) 0 d, 0 h, 0 min, 0.591 sec SCC setup ... 0 min, 0.003 sec ( 0.508%) Dispersion ... 0 min, 0.002 sec ( 0.388%) classical contributions ... 0 min, 0.000 sec ( 0.047%) integral evaluation ... 0 min, 0.016 sec ( 2.735%) iterations ... 0 min, 0.511 sec ( 86.406%) molecular gradient ... 0 min, 0.058 sec ( 9.753%) printout ... 0 min, 0.001 sec ( 0.156%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.449052468998 Eh :: :: total w/o Gsasa/hb -144.410635812635 Eh :: :: gradient norm 0.090155353347 Eh/a0 :: :: HOMO-LUMO gap 2.022063434477 eV :: ::.................................................:: :: SCC energy -146.079315436147 Eh :: :: -> isotropic ES 0.134024979821 Eh :: :: -> anisotropic ES 0.009595417986 Eh :: :: -> anisotropic XC 0.082426865550 Eh :: :: -> dispersion -0.151208805529 Eh :: :: -> Gsolv -0.087470253012 Eh :: :: -> Gelec -0.049053596649 Eh :: :: -> Gsasa -0.042940536235 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.619643732199 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 339 : : ANC micro-cycles 20 : : degrees of freedom 333 : :.................................................: : 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 1.0259719363049142E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010308 0.010338 0.010485 0.010532 0.010563 0.010700 0.010880 0.011073 0.011087 0.011224 0.011357 Highest eigenvalues 1.325879 1.329171 1.352106 1.415325 1.421506 2.121492 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.0793154 -0.146079E+03 0.121E-04 2.02 0.0 T 2 -146.0793154 0.124089E-09 0.202E-04 2.02 46.6 T 3 -146.0793154 -0.423540E-09 0.613E-05 2.02 153.4 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.045 sec * total energy : -144.4490525 Eh change -0.2647084E-08 Eh gradient norm : 0.0901532 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3489212 α lambda -0.1789545E-01 maximum displ.: 0.1158026 α in ANC's #76, #210, #136, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.1525982 -0.146153E+03 0.189E-01 2.23 0.0 T 2 -146.1517824 0.815806E-03 0.305E-01 2.22 1.0 T 3 -146.1529909 -0.120849E-02 0.809E-02 2.22 1.0 T 4 -146.1528668 0.124096E-03 0.792E-02 2.23 1.0 T 5 -146.1530093 -0.142507E-03 0.176E-02 2.23 1.0 T 6 -146.1530106 -0.135055E-05 0.139E-02 2.22 1.0 T 7 -146.1530133 -0.271114E-05 0.613E-03 2.22 1.5 T 8 -146.1530136 -0.316199E-06 0.579E-03 2.22 1.6 T 9 -146.1530140 -0.337621E-06 0.323E-03 2.22 2.9 T 10 -146.1530142 -0.229625E-06 0.233E-03 2.22 4.0 T 11 -146.1530144 -0.145330E-06 0.188E-03 2.22 5.0 T 12 -146.1530144 -0.163004E-07 0.193E-03 2.22 4.9 T 13 -146.1530146 -0.180899E-06 0.500E-04 2.22 18.8 T 14 -146.1530146 -0.283310E-08 0.430E-04 2.22 21.9 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.059 sec * total energy : -144.4612334 Eh change -0.1218090E-01 Eh gradient norm : 0.0361629 Eh/α predicted -0.1003858E-01 ( -17.59%) displ. norm : 0.3289607 α lambda -0.5795897E-02 maximum displ.: 0.1504796 α in ANC's #76, #80, #75, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.1976957 -0.146198E+03 0.165E-01 2.37 0.0 T 2 -146.1973231 0.372590E-03 0.252E-01 2.37 1.0 T 3 -146.1978636 -0.540492E-03 0.705E-02 2.36 1.0 T 4 -146.1978602 0.335837E-05 0.727E-02 2.36 1.0 T 5 -146.1978919 -0.316793E-04 0.205E-02 2.36 1.0 T 6 -146.1978955 -0.357468E-05 0.998E-03 2.36 1.0 T 7 -146.1978964 -0.864722E-06 0.575E-03 2.36 1.6 T 8 -146.1978969 -0.571054E-06 0.333E-03 2.36 2.8 T 9 -146.1978971 -0.206413E-06 0.286E-03 2.36 3.3 T 10 -146.1978972 -0.116766E-06 0.216E-03 2.36 4.4 T 11 -146.1978974 -0.155198E-06 0.138E-03 2.36 6.8 T 12 -146.1978975 -0.101609E-06 0.603E-04 2.36 15.6 T 13 -146.1978975 -0.406945E-08 0.588E-04 2.36 16.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.052 sec * total energy : -144.4643523 Eh change -0.3118923E-02 Eh gradient norm : 0.0135316 Eh/α predicted -0.3211551E-02 ( 2.97%) displ. norm : 0.2319702 α lambda -0.9940488E-03 maximum displ.: 0.0730845 α in ANC's #15, #42, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.1996634 -0.146200E+03 0.110E-01 2.34 0.0 T 2 -146.1995577 0.105673E-03 0.180E-01 2.34 1.0 T 3 -146.1997931 -0.235379E-03 0.410E-02 2.34 1.0 T 4 -146.1997825 0.105390E-04 0.371E-02 2.34 1.0 T 5 -146.1998041 -0.216122E-04 0.127E-02 2.34 1.0 T 6 -146.1998055 -0.138410E-05 0.607E-03 2.34 1.6 T 7 -146.1998050 0.559128E-06 0.452E-03 2.34 2.1 T 8 -146.1998062 -0.127563E-05 0.226E-03 2.34 4.2 T 9 -146.1998063 -0.913217E-07 0.121E-03 2.34 7.8 T 10 -146.1998064 -0.177780E-07 0.101E-03 2.34 9.4 T 11 -146.1998064 -0.205714E-07 0.782E-04 2.34 12.0 T 12 -146.1998064 -0.183888E-07 0.482E-04 2.34 19.5 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.047 sec * total energy : -144.4645757 Eh change -0.2234210E-03 Eh gradient norm : 0.0138415 Eh/α predicted -0.5237694E-03 ( 134.43%) displ. norm : 0.2877796 α lambda -0.1394179E-02 maximum displ.: 0.0894659 α in ANC's #7, #11, #48, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.1981296 -0.146198E+03 0.112E-01 2.31 0.0 T 2 -146.1973457 0.783925E-03 0.214E-01 2.33 1.0 T 3 -146.1984196 -0.107392E-02 0.380E-02 2.32 1.0 T 4 -146.1983330 0.866343E-04 0.418E-02 2.31 1.0 T 5 -146.1984267 -0.937349E-04 0.757E-03 2.32 1.2 T 6 -146.1984265 0.161184E-06 0.796E-03 2.32 1.2 T 7 -146.1984282 -0.165005E-05 0.359E-03 2.32 2.6 T 8 -146.1984283 -0.976629E-07 0.243E-03 2.32 3.9 T 9 -146.1984285 -0.160147E-06 0.133E-03 2.32 7.1 T 10 -146.1984285 -0.329754E-07 0.941E-04 2.32 10.0 T 11 -146.1984285 -0.199529E-07 0.915E-04 2.32 10.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.055 sec * total energy : -144.4652089 Eh change -0.6332154E-03 Eh gradient norm : 0.0104664 Eh/α predicted -0.7548217E-03 ( 19.20%) displ. norm : 0.1335012 α lambda -0.3400327E-03 maximum displ.: 0.0500882 α in ANC's #7, #11, #5, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.1968834 -0.146197E+03 0.258E-02 2.32 0.0 T 2 -146.1968559 0.274630E-04 0.327E-02 2.32 1.0 T 3 -146.1968959 -0.399919E-04 0.165E-02 2.32 1.0 T 4 -146.1968944 0.147019E-05 0.123E-02 2.32 1.0 T 5 -146.1968974 -0.294940E-05 0.372E-03 2.32 2.5 T 6 -146.1968975 -0.126808E-06 0.193E-03 2.32 4.9 T 7 -146.1968976 -0.957210E-07 0.111E-03 2.32 8.5 T 8 -146.1968976 -0.148662E-07 0.492E-04 2.32 19.1 T 9 -146.1968976 0.413476E-08 0.448E-04 2.32 21.0 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.050 sec * total energy : -144.4654683 Eh change -0.2593966E-03 Eh gradient norm : 0.0053961 Eh/α predicted -0.1730527E-03 ( -33.29%) displ. norm : 0.3327142 α lambda -0.4301676E-03 maximum displ.: 0.1301004 α in ANC's #7, #5, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.1956994 -0.146196E+03 0.364E-02 2.32 0.0 T 2 -146.1956391 0.603700E-04 0.460E-02 2.32 1.0 T 3 -146.1957225 -0.834350E-04 0.243E-02 2.32 1.0 T 4 -146.1957090 0.134499E-04 0.190E-02 2.32 1.0 T 5 -146.1957256 -0.165457E-04 0.432E-03 2.32 2.2 T 6 -146.1957257 -0.163815E-06 0.303E-03 2.32 3.1 T 7 -146.1957259 -0.183575E-06 0.885E-04 2.32 10.6 T 8 -146.1957259 -0.145024E-07 0.555E-04 2.32 16.9 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.050 sec * total energy : -144.4657657 Eh change -0.2973343E-03 Eh gradient norm : 0.0042756 Eh/α predicted -0.2389011E-03 ( -19.65%) displ. norm : 0.3148520 α lambda -0.2310883E-03 maximum displ.: 0.1287424 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.1958111 -0.146196E+03 0.294E-02 2.32 0.0 T 2 -146.1957938 0.173814E-04 0.297E-02 2.32 1.0 T 3 -146.1958128 -0.190690E-04 0.233E-02 2.32 1.0 T 4 -146.1958134 -0.546878E-06 0.159E-02 2.32 1.0 T 5 -146.1958193 -0.587479E-05 0.398E-03 2.32 2.4 T 6 -146.1958195 -0.222192E-06 0.192E-03 2.32 4.9 T 7 -146.1958195 -0.507132E-07 0.816E-04 2.32 11.5 T 8 -146.1958195 -0.122360E-07 0.511E-04 2.32 18.4 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.051 sec * total energy : -144.4659382 Eh change -0.1725460E-03 Eh gradient norm : 0.0049837 Eh/α predicted -0.1269985E-03 ( -26.40%) displ. norm : 0.3098002 α lambda -0.1962597E-03 maximum displ.: 0.1294601 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.1975516 -0.146198E+03 0.301E-02 2.32 0.0 T 2 -146.1975491 0.255368E-05 0.313E-02 2.32 1.0 T 3 -146.1975542 -0.513903E-05 0.189E-02 2.32 1.0 T 4 -146.1975541 0.133458E-06 0.765E-03 2.32 1.2 T 5 -146.1975555 -0.145345E-05 0.353E-03 2.32 2.7 T 6 -146.1975556 -0.669101E-07 0.164E-03 2.32 5.7 T 7 -146.1975556 -0.149197E-07 0.775E-04 2.32 12.1 T 8 -146.1975556 -0.202730E-07 0.525E-04 2.32 17.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.052 sec * total energy : -144.4660843 Eh change -0.1461230E-03 Eh gradient norm : 0.0033846 Eh/α predicted -0.1075513E-03 ( -26.40%) displ. norm : 0.2759425 α lambda -0.1479976E-03 maximum displ.: 0.1167056 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.1990604 -0.146199E+03 0.262E-02 2.32 0.0 T 2 -146.1990585 0.186012E-05 0.282E-02 2.32 1.0 T 3 -146.1990618 -0.329266E-05 0.159E-02 2.32 1.0 T 4 -146.1990618 0.445218E-07 0.520E-03 2.32 1.8 T 5 -146.1990625 -0.771182E-06 0.215E-03 2.32 4.4 T 6 -146.1990626 -0.384378E-07 0.129E-03 2.32 7.3 T 7 -146.1990626 -0.170206E-07 0.854E-04 2.32 11.0 T 8 -146.1990626 -0.646261E-08 0.545E-04 2.32 17.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.061 sec * total energy : -144.4661918 Eh change -0.1074962E-03 Eh gradient norm : 0.0021056 Eh/α predicted -0.7963666E-04 ( -25.92%) displ. norm : 0.2338841 α lambda -0.9958508E-04 maximum displ.: 0.1032841 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.1996564 -0.146200E+03 0.283E-02 2.31 0.0 T 2 -146.1996515 0.496404E-05 0.361E-02 2.31 1.0 T 3 -146.1996634 -0.118993E-04 0.154E-02 2.31 1.0 T 4 -146.1996616 0.173903E-05 0.117E-02 2.31 1.0 T 5 -146.1996641 -0.243523E-05 0.419E-03 2.31 2.2 T 6 -146.1996642 -0.171825E-06 0.213E-03 2.31 4.4 T 7 -146.1996643 -0.395133E-07 0.176E-03 2.31 5.3 T 8 -146.1996643 -0.794311E-07 0.559E-04 2.31 16.8 T 9 -146.1996643 -0.350789E-08 0.536E-04 2.31 17.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.045 sec * total energy : -144.4662658 Eh change -0.7394497E-04 Eh gradient norm : 0.0027117 Eh/α predicted -0.5251686E-04 ( -28.98%) displ. norm : 0.2219042 α lambda -0.8284872E-04 maximum displ.: 0.0995162 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.1992761 -0.146199E+03 0.243E-02 2.31 0.0 T 2 -146.1992746 0.144389E-05 0.292E-02 2.30 1.0 T 3 -146.1992795 -0.486012E-05 0.136E-02 2.31 1.0 T 4 -146.1992781 0.136026E-05 0.749E-03 2.31 1.3 T 5 -146.1992800 -0.182357E-05 0.252E-03 2.31 3.7 T 6 -146.1992800 -0.207589E-07 0.155E-03 2.31 6.1 T 7 -146.1992800 -0.232266E-07 0.862E-04 2.31 10.9 T 8 -146.1992800 -0.709295E-08 0.381E-04 2.31 24.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.059 sec * total energy : -144.4663282 Eh change -0.6244498E-04 Eh gradient norm : 0.0026749 Eh/α predicted -0.4346541E-04 ( -30.39%) displ. norm : 0.2253740 α lambda -0.7687636E-04 maximum displ.: 0.1006339 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.1984265 -0.146198E+03 0.245E-02 2.30 0.0 T 2 -146.1984249 0.157650E-05 0.263E-02 2.30 1.0 T 3 -146.1984294 -0.445094E-05 0.159E-02 2.30 1.0 T 4 -146.1984282 0.118096E-05 0.878E-03 2.30 1.1 T 5 -146.1984301 -0.191280E-05 0.266E-03 2.30 3.5 T 6 -146.1984302 -0.338808E-07 0.153E-03 2.30 6.1 T 7 -146.1984302 -0.288219E-07 0.917E-04 2.30 10.3 T 8 -146.1984302 -0.198953E-07 0.323E-04 2.30 29.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.046 sec * total energy : -144.4663860 Eh change -0.5779702E-04 Eh gradient norm : 0.0021540 Eh/α predicted -0.4039191E-04 ( -30.11%) displ. norm : 0.2263967 α lambda -0.7155865E-04 maximum displ.: 0.0989908 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.1976346 -0.146198E+03 0.220E-02 2.30 0.0 T 2 -146.1976327 0.185100E-05 0.167E-02 2.30 1.0 T 3 -146.1976296 0.308132E-05 0.209E-02 2.30 1.0 T 4 -146.1976344 -0.476119E-05 0.738E-03 2.30 1.3 T 5 -146.1976360 -0.164146E-05 0.173E-03 2.30 5.4 T 6 -146.1976361 -0.329126E-07 0.875E-04 2.30 10.7 T 7 -146.1976361 -0.709662E-08 0.608E-04 2.30 15.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.046 sec * total energy : -144.4664405 Eh change -0.5445980E-04 Eh gradient norm : 0.0020730 Eh/α predicted -0.3761401E-04 ( -30.93%) displ. norm : 0.2342192 α lambda -0.6980610E-04 maximum displ.: 0.1004632 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.1972438 -0.146197E+03 0.229E-02 2.30 0.0 T 2 -146.1972403 0.349580E-05 0.150E-02 2.30 1.0 T 3 -146.1972048 0.354673E-04 0.273E-02 2.29 1.0 T 4 -146.1972390 -0.342230E-04 0.777E-03 2.29 1.2 T 5 -146.1972455 -0.647946E-05 0.106E-03 2.30 8.9 T 6 -146.1972455 -0.203778E-07 0.105E-03 2.30 8.9 T 7 -146.1972456 -0.138085E-07 0.575E-04 2.30 16.4 T 8 -146.1972456 -0.420295E-08 0.497E-04 2.30 18.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.055 sec * total energy : -144.4664945 Eh change -0.5397902E-04 Eh gradient norm : 0.0024858 Eh/α predicted -0.3681888E-04 ( -31.79%) displ. norm : 0.2672451 α lambda -0.7200649E-04 maximum displ.: 0.1136457 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.1973742 -0.146197E+03 0.262E-02 2.30 0.0 T 2 -146.1973702 0.399355E-05 0.177E-02 2.30 1.0 T 3 -146.1973377 0.324690E-04 0.326E-02 2.29 1.0 T 4 -146.1973675 -0.298144E-04 0.889E-03 2.30 1.1 T 5 -146.1973762 -0.866044E-05 0.154E-03 2.30 6.1 T 6 -146.1973763 -0.555948E-07 0.115E-03 2.30 8.2 T 7 -146.1973763 -0.794742E-08 0.592E-04 2.30 15.9 T 8 -146.1973763 -0.321043E-08 0.430E-04 2.30 21.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.058 sec * total energy : -144.4665494 Eh change -0.5498834E-04 Eh gradient norm : 0.0025739 Eh/α predicted -0.3857935E-04 ( -29.84%) displ. norm : 0.2675386 α lambda -0.6192250E-04 maximum displ.: 0.1230243 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.1979353 -0.146198E+03 0.262E-02 2.30 0.0 T 2 -146.1979315 0.381568E-05 0.179E-02 2.30 1.0 T 3 -146.1979017 0.297571E-04 0.341E-02 2.30 1.0 T 4 -146.1979280 -0.262907E-04 0.910E-03 2.30 1.0 T 5 -146.1979373 -0.930471E-05 0.236E-03 2.30 4.0 T 6 -146.1979374 -0.100773E-06 0.120E-03 2.30 7.9 T 7 -146.1979374 -0.663729E-08 0.664E-04 2.30 14.2 T 8 -146.1979374 -0.654703E-08 0.399E-04 2.30 23.6 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.057 sec * total energy : -144.4665966 Eh change -0.4717910E-04 Eh gradient norm : 0.0020092 Eh/α predicted -0.3318207E-04 ( -29.67%) displ. norm : 0.2050843 α lambda -0.4499933E-04 maximum displ.: 0.1022428 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.1987548 -0.146199E+03 0.202E-02 2.30 0.0 T 2 -146.1987513 0.347457E-05 0.146E-02 2.30 1.0 T 3 -146.1987399 0.114031E-04 0.227E-02 2.30 1.0 T 4 -146.1987524 -0.125136E-04 0.932E-03 2.30 1.0 T 5 -146.1987568 -0.433721E-05 0.253E-03 2.30 3.7 T 6 -146.1987568 -0.866854E-07 0.105E-03 2.30 9.0 T 7 -146.1987569 -0.146005E-07 0.724E-04 2.30 13.0 T 8 -146.1987569 -0.510323E-08 0.399E-04 2.30 23.6 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.049 sec * total energy : -144.4666298 Eh change -0.3315355E-04 Eh gradient norm : 0.0014462 Eh/α predicted -0.2344867E-04 ( -29.27%) displ. norm : 0.2163016 α lambda -0.3650377E-04 maximum displ.: 0.1127701 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.1997102 -0.146200E+03 0.224E-02 2.30 0.0 T 2 -146.1997027 0.745571E-05 0.201E-02 2.29 1.0 T 3 -146.1997085 -0.577991E-05 0.175E-02 2.30 1.0 T 4 -146.1997118 -0.331592E-05 0.119E-02 2.30 1.0 T 5 -146.1997144 -0.258178E-05 0.392E-03 2.30 2.4 T 6 -146.1997148 -0.364081E-06 0.104E-03 2.30 9.0 T 7 -146.1997148 -0.134646E-07 0.111E-03 2.30 8.5 T 8 -146.1997148 -0.175412E-07 0.415E-04 2.30 22.7 T 9 -146.1997148 -0.285527E-08 0.330E-04 2.30 28.5 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.048 sec * total energy : -144.4666665 Eh change -0.3673947E-04 Eh gradient norm : 0.0021027 Eh/α predicted -0.1863285E-04 ( -49.28%) displ. norm : 0.1133618 α lambda -0.2791382E-04 maximum displ.: 0.0575573 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.1992900 -0.146199E+03 0.123E-02 2.30 0.0 T 2 -146.1992893 0.759605E-06 0.136E-02 2.30 1.0 T 3 -146.1992906 -0.139239E-05 0.746E-03 2.30 1.3 T 4 -146.1992902 0.428402E-06 0.335E-03 2.30 2.8 T 5 -146.1992908 -0.583636E-06 0.162E-03 2.30 5.8 T 6 -146.1992908 -0.278979E-07 0.448E-04 2.30 21.0 T 7 -146.1992908 -0.950763E-09 0.455E-04 2.30 20.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.046 sec * total energy : -144.4666911 Eh change -0.2460401E-04 Eh gradient norm : 0.0019712 Eh/α predicted -0.1414090E-04 ( -42.53%) displ. norm : 0.4016197 α lambda -0.6816698E-04 maximum displ.: 0.1895632 α in ANC's #7, #3, #9, ... * RMSD in coord.: 0.3405601 α energy gain -0.1763865E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9881973748128083E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010073 0.010226 0.010237 0.010389 0.010511 0.010566 0.010850 0.010903 0.011045 0.011193 Highest eigenvalues 1.382893 1.387184 1.420097 1.453152 1.462771 2.268027 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.1981651 -0.146198E+03 0.413E-02 2.29 0.0 T 2 -146.1981609 0.420732E-05 0.443E-02 2.29 1.0 T 3 -146.1981686 -0.774647E-05 0.262E-02 2.30 1.0 T 4 -146.1981658 0.282617E-05 0.985E-03 2.29 1.0 T 5 -146.1981701 -0.426470E-05 0.590E-03 2.29 1.6 T 6 -146.1981704 -0.305979E-06 0.145E-03 2.29 6.5 T 7 -146.1981704 -0.101977E-07 0.151E-03 2.29 6.2 T 8 -146.1981704 -0.250884E-07 0.732E-04 2.29 12.9 T 9 -146.1981704 -0.987740E-08 0.548E-04 2.29 17.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.047 sec * total energy : -144.4667559 Eh change -0.6478386E-04 Eh gradient norm : 0.0019280 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0435034 α lambda -0.1809610E-04 maximum displ.: 0.0128826 α in ANC's #9, #2, #27, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.1986148 -0.146199E+03 0.784E-03 2.30 0.0 T 2 -146.1986117 0.312354E-05 0.108E-02 2.30 1.0 T 3 -146.1986163 -0.453879E-05 0.446E-03 2.30 2.1 T 4 -146.1986157 0.556382E-06 0.409E-03 2.30 2.3 T 5 -146.1986163 -0.585227E-06 0.182E-03 2.30 5.2 T 6 -146.1986164 -0.646041E-07 0.437E-04 2.30 21.5 T 7 -146.1986164 -0.193657E-08 0.438E-04 2.30 21.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -144.4667763 Eh change -0.2039172E-04 Eh gradient norm : 0.0009605 Eh/α predicted -0.9066535E-05 ( -55.54%) displ. norm : 0.0962731 α lambda -0.2239767E-04 maximum displ.: 0.0327025 α in ANC's #2, #9, #24, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.1987670 -0.146199E+03 0.165E-02 2.30 0.0 T 2 -146.1987515 0.154584E-04 0.234E-02 2.30 1.0 T 3 -146.1987739 -0.223399E-04 0.945E-03 2.30 1.0 T 4 -146.1987716 0.225337E-05 0.761E-03 2.30 1.2 T 5 -146.1987742 -0.252039E-05 0.362E-03 2.30 2.6 T 6 -146.1987743 -0.164996E-06 0.861E-04 2.30 10.9 T 7 -146.1987743 -0.158089E-07 0.799E-04 2.30 11.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -144.4667888 Eh change -0.1247272E-04 Eh gradient norm : 0.0016033 Eh/α predicted -0.1124521E-04 ( -9.84%) displ. norm : 0.1537620 α lambda -0.3606128E-04 maximum displ.: 0.0558394 α in ANC's #2, #24, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.1985417 -0.146199E+03 0.352E-02 2.30 0.0 T 2 -146.1985324 0.926356E-05 0.492E-02 2.30 1.0 T 3 -146.1985561 -0.236558E-04 0.145E-02 2.30 1.0 T 4 -146.1985541 0.197272E-05 0.743E-03 2.30 1.3 T 5 -146.1985571 -0.298395E-05 0.374E-03 2.30 2.5 T 6 -146.1985573 -0.278999E-06 0.200E-03 2.30 4.7 T 7 -146.1985574 -0.391733E-07 0.960E-04 2.30 9.8 T 8 -146.1985574 -0.691756E-08 0.614E-04 2.30 15.3 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.053 sec * total energy : -144.4667661 Eh change 0.2264782E-04 Eh gradient norm : 0.0036376 Eh/α predicted -0.1822632E-04 (-180.48%) displ. norm : 0.0488297 α lambda -0.5092604E-04 maximum displ.: 0.0166193 α in ANC's #24, #22, #27, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.1988006 -0.146199E+03 0.150E-02 2.30 0.0 T 2 -146.1987988 0.180817E-05 0.210E-02 2.30 1.0 T 3 -146.1988036 -0.482573E-05 0.625E-03 2.30 1.5 T 4 -146.1988032 0.388507E-06 0.384E-03 2.30 2.4 T 5 -146.1988038 -0.623429E-06 0.170E-03 2.30 5.5 T 6 -146.1988039 -0.260675E-07 0.790E-04 2.30 11.9 T 7 -146.1988039 -0.100013E-08 0.442E-04 2.30 21.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.058 sec * total energy : -144.4668018 Eh change -0.3571612E-04 Eh gradient norm : 0.0018173 Eh/α predicted -0.2553444E-04 ( -28.51%) displ. norm : 0.0421496 α lambda -0.1940182E-04 maximum displ.: 0.0136754 α in ANC's #22, #60, #32, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.1988786 -0.146199E+03 0.153E-02 2.30 0.0 T 2 -146.1988732 0.537637E-05 0.214E-02 2.30 1.0 T 3 -146.1988834 -0.102414E-04 0.656E-03 2.30 1.4 T 4 -146.1988829 0.579993E-06 0.584E-03 2.30 1.6 T 5 -146.1988837 -0.889757E-06 0.249E-03 2.30 3.8 T 6 -146.1988838 -0.580542E-07 0.702E-04 2.30 13.4 T 7 -146.1988838 0.198312E-08 0.725E-04 2.30 13.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.061 sec * total energy : -144.4668139 Eh change -0.1206627E-04 Eh gradient norm : 0.0006751 Eh/α predicted -0.9711512E-05 ( -19.52%) displ. norm : 0.0500313 α lambda -0.5795142E-05 maximum displ.: 0.0233990 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.1988618 -0.146199E+03 0.583E-03 2.30 0.0 T 2 -146.1988617 0.119690E-06 0.593E-03 2.30 1.6 T 3 -146.1988620 -0.251409E-06 0.362E-03 2.30 2.6 T 4 -146.1988620 -0.402486E-08 0.133E-03 2.30 7.1 T 5 -146.1988620 -0.624289E-07 0.630E-04 2.30 14.9 T 6 -146.1988620 -0.243713E-08 0.355E-04 2.30 26.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.069 sec * total energy : -144.4668217 Eh change -0.7769889E-05 Eh gradient norm : 0.0004778 Eh/α predicted -0.2904071E-05 ( -62.62%) displ. norm : 0.1684457 α lambda -0.1620884E-04 maximum displ.: 0.0797859 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.1986632 -0.146199E+03 0.169E-02 2.30 0.0 T 2 -146.1986624 0.774242E-06 0.165E-02 2.30 1.0 T 3 -146.1986631 -0.713793E-06 0.119E-02 2.30 1.0 T 4 -146.1986635 -0.422057E-06 0.229E-03 2.30 4.1 T 5 -146.1986636 -0.109210E-06 0.870E-04 2.30 10.8 T 6 -146.1986636 -0.326636E-08 0.521E-04 2.30 18.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.067 sec * total energy : -144.4668397 Eh change -0.1806784E-04 Eh gradient norm : 0.0004666 Eh/α predicted -0.8206858E-05 ( -54.58%) displ. norm : 0.1755804 α lambda -0.1061537E-04 maximum displ.: 0.0865372 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.1985251 -0.146199E+03 0.170E-02 2.30 0.0 T 2 -146.1985243 0.845368E-06 0.134E-02 2.30 1.0 T 3 -146.1985234 0.891318E-06 0.162E-02 2.30 1.0 T 4 -146.1985250 -0.161458E-05 0.349E-03 2.30 2.7 T 5 -146.1985257 -0.659367E-06 0.933E-04 2.30 10.1 T 6 -146.1985257 -0.223653E-08 0.800E-04 2.30 11.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.079 sec * total energy : -144.4668503 Eh change -0.1057861E-04 Eh gradient norm : 0.0006412 Eh/α predicted -0.5381557E-05 ( -49.13%) displ. norm : 0.1012242 α lambda -0.5387787E-05 maximum displ.: 0.0539038 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.1987124 -0.146199E+03 0.941E-03 2.30 0.0 T 2 -146.1987123 0.906656E-07 0.619E-03 2.30 1.5 T 3 -146.1987108 0.146940E-05 0.103E-02 2.30 1.0 T 4 -146.1987124 -0.156781E-05 0.139E-03 2.30 6.8 T 5 -146.1987125 -0.981148E-07 0.591E-04 2.30 15.9 T 6 -146.1987125 -0.547843E-08 0.402E-04 2.30 23.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.051 sec * total energy : -144.4668566 Eh change -0.6249269E-05 Eh gradient norm : 0.0004641 Eh/α predicted -0.2708186E-05 ( -56.66%) displ. norm : 0.1094165 α lambda -0.6403333E-05 maximum displ.: 0.0604659 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.1989339 -0.146199E+03 0.101E-02 2.30 0.0 T 2 -146.1989337 0.210576E-06 0.709E-03 2.30 1.3 T 3 -146.1989325 0.119264E-05 0.105E-02 2.30 1.0 T 4 -146.1989339 -0.139443E-05 0.293E-03 2.30 3.2 T 5 -146.1989341 -0.162362E-06 0.658E-04 2.30 14.3 T 6 -146.1989341 -0.780437E-08 0.522E-04 2.30 18.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.045 sec * total energy : -144.4668644 Eh change -0.7819137E-05 Eh gradient norm : 0.0004430 Eh/α predicted -0.3219418E-05 ( -58.83%) displ. norm : 0.1358327 α lambda -0.7343052E-05 maximum displ.: 0.0759769 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.1989141 -0.146199E+03 0.128E-02 2.30 0.0 T 2 -146.1989140 0.688829E-07 0.888E-03 2.30 1.1 T 3 -146.1989135 0.589912E-06 0.124E-02 2.30 1.0 T 4 -146.1989142 -0.750380E-06 0.160E-03 2.30 5.9 T 5 -146.1989142 -0.331071E-07 0.635E-04 2.30 14.8 T 6 -146.1989142 -0.365677E-08 0.484E-04 2.30 19.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.052 sec * total energy : -144.4668729 Eh change -0.8508684E-05 Eh gradient norm : 0.0004221 Eh/α predicted -0.3703228E-05 ( -56.48%) displ. norm : 0.1322080 α lambda -0.6317900E-05 maximum displ.: 0.0743962 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.1989512 -0.146199E+03 0.122E-02 2.30 0.0 T 2 -146.1989510 0.142888E-06 0.912E-03 2.30 1.0 T 3 -146.1989506 0.393630E-06 0.113E-02 2.30 1.0 T 4 -146.1989513 -0.629736E-06 0.261E-03 2.30 3.6 T 5 -146.1989515 -0.245482E-06 0.146E-03 2.30 6.4 T 6 -146.1989515 -0.124882E-07 0.607E-04 2.30 15.5 T 7 -146.1989515 -0.608657E-08 0.525E-04 2.30 17.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -144.4668804 Eh change -0.7490282E-05 Eh gradient norm : 0.0004404 Eh/α predicted -0.3188362E-05 ( -57.43%) displ. norm : 0.1470473 α lambda -0.6660974E-05 maximum displ.: 0.0829662 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.1988956 -0.146199E+03 0.130E-02 2.30 0.0 T 2 -146.1988951 0.478966E-06 0.948E-03 2.30 1.0 T 3 -146.1988934 0.174587E-05 0.135E-02 2.30 1.0 T 4 -146.1988954 -0.204607E-05 0.330E-03 2.30 2.9 T 5 -146.1988959 -0.466006E-06 0.797E-04 2.30 11.8 T 6 -146.1988959 -0.485099E-08 0.561E-04 2.30 16.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.045 sec * total energy : -144.4668888 Eh change -0.8413256E-05 Eh gradient norm : 0.0004246 Eh/α predicted -0.3365261E-05 ( -60.00%) displ. norm : 0.2096428 α lambda -0.9555726E-05 maximum displ.: 0.1177158 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.1987214 -0.146199E+03 0.183E-02 2.30 0.0 T 2 -146.1987211 0.344999E-06 0.133E-02 2.30 1.0 T 3 -146.1987192 0.190503E-05 0.187E-02 2.30 1.0 T 4 -146.1987215 -0.230391E-05 0.359E-03 2.30 2.6 T 5 -146.1987220 -0.467213E-06 0.190E-03 2.30 4.9 T 6 -146.1987220 -0.235710E-07 0.646E-04 2.30 14.6 T 7 -146.1987220 -0.602719E-08 0.616E-04 2.30 15.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -144.4669005 Eh change -0.1175526E-04 Eh gradient norm : 0.0005280 Eh/α predicted -0.4873750E-05 ( -58.54%) displ. norm : 0.2715439 α lambda -0.1087768E-04 maximum displ.: 0.1530000 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.1985800 -0.146199E+03 0.232E-02 2.30 0.0 T 2 -146.1985781 0.188418E-05 0.159E-02 2.30 1.0 T 3 -146.1985643 0.137999E-04 0.274E-02 2.30 1.0 T 4 -146.1985783 -0.139782E-04 0.680E-03 2.30 1.4 T 5 -146.1985809 -0.262196E-05 0.147E-03 2.30 6.4 T 6 -146.1985809 -0.568508E-08 0.835E-04 2.30 11.3 T 7 -146.1985809 -0.980617E-08 0.540E-04 2.30 17.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.053 sec * total energy : -144.4669114 Eh change -0.1082287E-04 Eh gradient norm : 0.0007600 Eh/α predicted -0.5620445E-05 ( -48.07%) displ. norm : 0.1665802 α lambda -0.5660514E-05 maximum displ.: 0.0945482 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.1986013 -0.146199E+03 0.145E-02 2.30 0.0 T 2 -146.1986009 0.427780E-06 0.103E-02 2.30 1.0 T 3 -146.1985983 0.256455E-05 0.156E-02 2.30 1.0 T 4 -146.1986012 -0.287701E-05 0.356E-03 2.30 2.6 T 5 -146.1986018 -0.557995E-06 0.156E-03 2.30 6.0 T 6 -146.1986018 -0.329592E-07 0.544E-04 2.30 17.3 T 7 -146.1986018 -0.138309E-08 0.494E-04 2.30 19.0 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.061 sec * total energy : -144.4669170 Eh change -0.5652662E-05 Eh gradient norm : 0.0005099 Eh/α predicted -0.2869677E-05 ( -49.23%) displ. norm : 0.0851568 α lambda -0.3531130E-05 maximum displ.: 0.0485718 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.1987954 -0.146199E+03 0.825E-03 2.30 0.0 T 2 -146.1987952 0.263179E-06 0.621E-03 2.30 1.5 T 3 -146.1987947 0.460755E-06 0.751E-03 2.30 1.3 T 4 -146.1987956 -0.876574E-06 0.324E-03 2.30 2.9 T 5 -146.1987958 -0.189949E-06 0.976E-04 2.30 9.6 T 6 -146.1987958 -0.640887E-08 0.565E-04 2.30 16.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.060 sec * total energy : -144.4669207 Eh change -0.3704681E-05 Eh gradient norm : 0.0002588 Eh/α predicted -0.1773703E-05 ( -52.12%) displ. norm : 0.0743549 α lambda -0.2904006E-05 maximum displ.: 0.0401373 α in ANC's #2, #1, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 38 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0178683 Eh -11.2125 kcal/mol total RMSD : 0.4496770 a0 0.2380 Å total power (kW/mol): -1.2345556 (step) -5.8541 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.014 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.422 sec ( 5.267%) ANC generation ... 0 min, 0.025 sec ( 0.306%) coordinate transformation ... 0 min, 0.003 sec ( 0.043%) single point calculation ... 0 min, 7.531 sec ( 93.976%) optimization log ... 0 min, 0.015 sec ( 0.191%) hessian update ... 0 min, 0.003 sec ( 0.042%) rational function ... 0 min, 0.009 sec ( 0.110%) ================ final structure: ================ 113 xtb: 6.5.1 (b24c23e) N -2.65536064037167 -3.64998466850837 2.70885276949569 C -1.87358144888281 -4.61943167782766 1.94810244881505 C -2.28828181036683 -6.04741593358539 2.29072613345914 N -3.70827252474555 -6.03490885792605 2.64117568715653 C -4.53090102951561 -5.89488052722845 1.44454838932858 C -5.91627451318022 -5.41421891634665 1.86496433334875 N -5.84682375184523 -4.57797445485655 3.06182730086962 Mo -4.06348065765235 -4.37486526261647 3.91153161283078 N -3.20432067827021 -5.68802687227293 5.09586674858465 C -3.40490785369367 -7.09186948846516 4.79187791612937 C -4.06564849819017 -7.22290161652657 3.41454122902728 H -4.03956488649756 -7.57431717584109 5.55038732236793 H -2.45019666804764 -7.63234470086731 4.78472221217489 H -5.15413111237790 -7.25586101165730 3.51885043402435 H -3.73762868235063 -8.14271020107422 2.90975969322876 H -6.34486888861459 -4.86035690663253 1.02131612632164 H -6.56695074754723 -6.28299558963978 2.04157010275044 H -4.06942642627211 -5.14616719864579 0.79539954614186 H -4.59890742132548 -6.84043638693203 0.88793791688676 H -0.80362047301403 -4.51873236648973 2.16344100861038 H -2.00196078597969 -4.45126827690974 0.86958030738365 H -1.71362069655895 -6.39326581928836 3.15192809713980 H -2.08929856047646 -6.72607204104521 1.44994647291086 C -2.49959829320874 -2.29066761661184 2.15035607193692 C -1.04594878396553 -1.97983451521845 1.72077821104222 C -0.00012982614956 -2.01897731210784 2.83555579377211 C 1.39243930705524 -1.74927444779795 2.26281069227731 C 2.49302113794247 -1.91743670757890 3.29527150227938 Cl 2.69219240474509 -3.64182595506903 3.74477999544987 C -2.96556816990863 -1.23898896965216 3.16858294150774 C -2.99354925227409 0.18521939456028 2.61357254813971 C -3.94710985664276 0.25657399800178 1.42506438177207 C -3.55011456537250 -0.75596725856696 0.35616155659747 C -3.44343142307601 -2.17049106829238 0.92495577920762 C -7.20689074453147 -4.30839851219558 3.57009962179897 C -7.71903864242510 -5.53912888660735 4.37446906909871 C -6.89110990650341 -5.85484277568486 5.61705660719017 C -7.06798022198047 -7.29495610651350 6.10791181832217 C -8.47957711855678 -7.54500332795738 6.61773098287644 Cl -8.61781780793368 -9.21302330282372 7.28642785847335 C -7.26584385462369 -3.07463169784468 4.48925331019793 C -6.98665483944150 -1.77288811428962 3.73994920194590 C -8.00448502500123 -1.55321269818088 2.62754929790285 C -7.97171696301512 -2.74679011709338 1.68142496559357 C -8.25384278635121 -4.02986223703148 2.45911168511162 C -2.57554123738392 -5.40650674321065 6.39703087937541 C -3.72631044761757 -5.24184018151365 7.42436167609192 C -3.33841690728985 -4.75190818138369 8.81832545698940 C -4.58291815327853 -4.55829717194144 9.68538297773813 C -4.24145972399104 -4.07275283507987 11.08338601703886 Cl -3.31923653806109 -5.31625949685093 12.00389469976209 C -1.61513429084097 -6.51396401306767 6.87856537971085 C -0.30042250786590 -6.47632988526478 6.10369158028248 C 0.50220759001490 -5.22744464377952 6.48865712662009 C -0.42289022704403 -4.11487579325394 6.99043843760295 C -1.75197975153090 -4.10279743078333 6.23586295113729 H -0.74067534113572 -2.65266679045187 0.91946641520825 H -1.03650944730680 -0.97946319887513 1.29359350942291 H 0.00348010513445 -2.98692278122259 3.33732017293147 H -0.22058778272263 -1.25930106113545 3.58521073212412 H 1.58890317655912 -2.41897717454966 1.42289191371450 H 1.44357044859122 -0.72362256485097 1.89002351068785 H 2.26920926795531 -1.38243506475570 4.21753897849489 H 3.45889032301194 -1.59674921059980 2.90510159769437 H -3.99395525425678 -1.48275445120702 3.43524708210289 H -2.34753608774370 -1.29416095834559 4.06599191640419 H -1.99921181396751 0.51739126385695 2.31767685044540 H -3.33694318100023 0.86247505635920 3.39874998924142 H -3.94331439971730 1.26185076943932 0.99994203200818 H -4.96296981249618 0.04484672947609 1.76608795333603 H -2.59985153938752 -0.46185811411663 -0.09178371966635 H -4.29496893572243 -0.75443603806920 -0.44320863169680 H -3.10883427699585 -2.83220928677355 0.12316087165916 H -4.43607626451219 -2.50272291658810 1.25552414777237 H -8.75045935107463 -5.34303884396364 4.66496681833743 H -7.73350902809120 -6.41238473528516 3.71877823300718 H -7.16165400866749 -5.17688335553799 6.42673416587590 H -5.82556111276459 -5.68523501559816 5.37953908211762 H -6.37046130742606 -7.48747215832905 6.92464480292233 H -6.85276250292878 -8.00387756721745 5.30609503241177 H -9.22006519802223 -7.47521360854038 5.82357906273804 H -8.73634872916150 -6.86508770498964 7.42895868026953 H -6.57922808594776 -3.18776386216335 5.32802896642981 H -8.27469499117885 -3.02346405696709 4.90353785433067 H -7.01315219836054 -0.93597270296966 4.44107183495416 H -5.98977133083315 -1.82646782929535 3.29275151896995 H -7.77855266770533 -0.63334240104600 2.08478329615174 H -9.00395688103490 -1.44952257815468 3.05550596417433 H -6.99105069785073 -2.79264941304286 1.20317972061664 H -8.72181680372078 -2.62755364407908 0.89704850455473 H -8.35715239981013 -4.87587710628367 1.78100381027603 H -9.21941404488108 -3.91226287820754 2.95477701966777 H -4.44361950759362 -4.52768907327945 7.00841987738430 H -4.22477940533553 -6.20887731541462 7.52701490280850 H -2.68796854860382 -5.47107762770240 9.31525656395786 H -2.81257963320339 -3.80069222553763 8.74855605555941 H -5.13673988793690 -5.49580602139492 9.75730557502095 H -5.23404215135306 -3.80866457650174 9.23057939190343 H -3.61074894959341 -3.18514584761761 11.05623345977644 H -5.13925239097462 -3.87343267469073 11.66711071371349 H -2.08008638531071 -7.49707772860109 6.82943898929534 H -1.39017881130839 -6.33723976369156 7.92833740341854 H -0.50048098853794 -6.45965319543096 5.03069403365069 H 0.28208631935477 -7.37530258412586 6.31275295529494 H 1.22229660013273 -5.47161320186508 7.27184166114307 H 1.07156587971163 -4.88068477512102 5.62580025481719 H 0.06686265604022 -3.14847473482616 6.86020955032210 H -0.60597240445958 -4.23855225082665 8.05748270828440 H -2.34118129520436 -3.25074060257744 6.57520501892638 H -1.53803549579337 -3.96398574841697 5.16878889236114 N -4.30514570942269 -3.02894459681682 5.02815471972404 N -4.38306576510111 -2.20840167903838 5.92131132036793 H -4.68328178845592 -1.25546796058055 5.69290937874000 Bond Distances (Angstroems) --------------------------- N1-C2=1.4594 N1-Mo8=1.9886 N1-C24=1.4778 C2-N1=1.4594 C2-C3=1.5259 C2-H20=1.0961 C2-H21=1.0991 C3-C2=1.5259 C3-N4=1.4627 C3-H22=1.0916 C3-H23=1.0987 N4-C3=1.4627 N4-C5=1.4588 N4-Mo8=2.1203 N4-C11=1.4619 C5-N4=1.4588 C5-C6=1.5255 C5-H18=1.0931 C5-H19=1.0993 C6-C5=1.5255 C6-N7=1.4617 C6-H16=1.0964 C6-H17=1.0997 N7-C6=1.4617 N7-Mo8=1.9858 N7-C35=1.4768 Mo8-N1=1.9886 Mo8-N4=2.1203 Mo8-N7=1.9858 Mo8-N9=1.9660 Mo8-N111=1.7654 N9-Mo8=1.9660 N9-C10=1.4503 N9-C46=1.4723 C10-N9=1.4503 C10-C11=1.5332 C10-H12=1.1004 C10-H13=1.0971 C11-N4=1.4619 C11-C10=1.5332 C11-H14=1.0940 C11-H15=1.0993 H12-C10=1.1004 H13-C10=1.0971 H14-C11=1.0940 H15-C11=1.0993 H16-C6=1.0964 H17-C6=1.0997 H18-C5=1.0931 H19-C5=1.0993 H20-C2=1.0961 H21-C2=1.0991 H22-C3=1.0916 H23-C3=1.0987 C24-N1=1.4778 C24-C25=1.5473 C24-C30=1.5362 C24-C34=1.5514 C25-C24=1.5473 C25-C26=1.5291 C25-H57=1.0900 C25-H58=1.0878 C26-C25=1.5291 C26-C27=1.5297 C26-H59=1.0903 C26-H60=1.0898 C27-C26=1.5297 C27-C28=1.5184 C27-H61=1.0920 C27-H62=1.0925 C28-C27=1.5184 C28-Cl29=1.7931 C28-H63=1.0894 C28-H64=1.0899 Cl29-C28=1.7931 C30-C24=1.5362 C30-C31=1.5288 C30-H65=1.0900 C30-H66=1.0910 C31-C30=1.5288 C31-C32=1.5254 C31-H67=1.0893 C31-H68=1.0923 C32-C31=1.5254 C32-C33=1.5249 C32-H69=1.0915 C32-H70=1.0923 C33-C32=1.5249 C33-C34=1.5283 C33-H71=1.0909 C33-H72=1.0926 C34-C24=1.5514 C34-C33=1.5283 C34-H73=1.0921 C34-H74=1.0977 C35-N7=1.4768 C35-C36=1.5569 C35-C41=1.5396 C35-C45=1.5518 C36-C35=1.5569 C36-C37=1.5262 C36-H75=1.0893 C36-H76=1.0921 C37-C36=1.5262 C37-C38=1.5317 C37-H77=1.0901 C37-H78=1.1048 C38-C37=1.5317 C38-C39=1.5215 C38-H79=1.0912 C38-H80=1.0917 C39-C38=1.5215 C39-Cl40=1.8024 C39-H81=1.0881 C39-H82=1.0892 Cl40-C39=1.8024 C41-C35=1.5396 C41-C42=1.5277 C41-H83=1.0899 C41-H84=1.0918 C42-C41=1.5277 C42-C43=1.5237 C42-H85=1.0921 C42-H86=1.0939 C43-C42=1.5237 C43-C44=1.5234 C43-H87=1.0917 C43-H88=1.0922 C44-C43=1.5234 C44-C45=1.5267 C44-H89=1.0920 C44-H90=1.0918 C45-C35=1.5518 C45-C44=1.5267 C45-H91=1.0891 C45-H92=1.0917 C46-N9=1.4723 C46-C47=1.5514 C46-C52=1.5430 C46-C56=1.5504 C47-C46=1.5514 C47-C48=1.5276 C47-H93=1.0943 C47-H94=1.0928 C48-C47=1.5276 C48-C49=1.5291 C48-H95=1.0896 C48-H96=1.0891 C49-C48=1.5291 C49-C50=1.5188 C49-H97=1.0912 C49-H98=1.0921 C50-C49=1.5188 C50-Cl51=1.8011 C50-H99=1.0892 C50-H100=1.0893 Cl51-C50=1.8011 C52-C46=1.5430 C52-C53=1.5265 C52-H101=1.0886 C52-H102=1.0881 C53-C52=1.5265 C53-C54=1.5337 C53-H103=1.0916 C53-H104=1.0914 C54-C53=1.5337 C54-C55=1.5315 C54-H105=1.0916 C54-H106=1.0904 C55-C54=1.5315 C55-C56=1.5284 C55-H107=1.0912 C55-H108=1.0897 C56-C46=1.5504 C56-C55=1.5284 C56-H109=1.0901 C56-H110=1.0971 H57-C25=1.0900 H58-C25=1.0878 H59-C26=1.0903 H60-C26=1.0898 H61-C27=1.0920 H62-C27=1.0925 H63-C28=1.0894 H64-C28=1.0899 H65-C30=1.0900 H66-C30=1.0910 H67-C31=1.0893 H68-C31=1.0923 H69-C32=1.0915 H70-C32=1.0923 H71-C33=1.0909 H72-C33=1.0926 H73-C34=1.0921 H74-C34=1.0977 H75-C36=1.0893 H76-C36=1.0921 H77-C37=1.0901 H78-C37=1.1048 H79-C38=1.0912 H80-C38=1.0917 H81-C39=1.0881 H82-C39=1.0892 H83-C41=1.0899 H84-C41=1.0918 H85-C42=1.0921 H86-C42=1.0939 H87-C43=1.0917 H88-C43=1.0922 H89-C44=1.0920 H90-C44=1.0918 H91-C45=1.0891 H92-C45=1.0917 H93-C47=1.0943 H94-C47=1.0928 H95-C48=1.0896 H96-C48=1.0891 H97-C49=1.0912 H98-C49=1.0921 H99-C50=1.0892 H100-C50=1.0893 H101-C52=1.0886 H102-C52=1.0881 H103-C53=1.0916 H104-C53=1.0914 H105-C54=1.0916 H106-C54=1.0904 H107-C55=1.0912 H108-C55=1.0897 H109-C56=1.0901 H110-C56=1.0971 N111-Mo8=1.7654 N111-N112=1.2154 N112-N111=1.2154 N112-H113=1.0249 H113-N112=1.0249 C H Rav=1.0924 sigma=0.0035 Rmin=1.0878 Rmax=1.1048 66 C C Rav=1.5325 sigma=0.0103 Rmin=1.5184 Rmax=1.5569 33 N H Rav=1.0249 sigma=0.0000 Rmin=1.0249 Rmax=1.0249 1 N C Rav=1.4646 sigma=0.0086 Rmin=1.4503 Rmax=1.4778 9 N N Rav=1.2154 sigma=0.0000 Rmin=1.2154 Rmax=1.2154 1 Cl C Rav=1.7989 sigma=0.0041 Rmin=1.7931 Rmax=1.8024 3 Mo N Rav=1.9652 sigma=0.1140 Rmin=1.7654 Rmax=2.1203 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.90 C24-N1-C2=110.95 C24-N1-Mo8=129.68 C3-C2-N1=111.04 H20-C2-N1=111.07 H20-C2-C3=107.89 H21-C2-N1=110.32 H21-C2-C3=109.38 H21-C2-H20=107.02 N4-C3-C2=108.04 H22-C3-C2=109.30 H22-C3-N4=108.95 H23-C3-C2=110.92 H23-C3-N4=111.37 H23-C3-H22=108.22 C5-N4-C3=110.59 Mo8-N4-C3=108.23 Mo8-N4-C5=108.77 C11-N4-C3=110.92 C11-N4-C5=111.97 C11-N4-Mo8=106.16 C6-C5-N4=108.44 H18-C5-N4=108.35 H18-C5-C6=109.34 H19-C5-N4=111.57 H19-C5-C6=110.76 H19-C5-H18=108.33 N7-C6-C5=111.27 H16-C6-C5=107.58 H16-C6-N7=111.08 H17-C6-C5=109.43 H17-C6-N7=110.40 H17-C6-H16=106.94 Mo8-N7-C6=116.84 C35-N7-C6=110.03 C35-N7-Mo8=131.39 N4-Mo8-N1= 78.72 N7-Mo8-N1=114.48 N7-Mo8-N4= 79.28 N9-Mo8-N1=107.36 N9-Mo8-N4= 76.39 N9-Mo8-N7=125.58 N111-Mo8-N1=101.63 N111-Mo8-N4=177.15 N111-Mo8-N7=103.04 N111-Mo8-N9=100.84 C10-N9-Mo8=117.38 C46-N9-Mo8=126.25 C46-N9-C10=115.43 C11-C10-N9=109.31 H12-C10-N9=111.08 H12-C10-C11=109.46 H13-C10-N9=110.97 H13-C10-C11=109.09 H13-C10-H12=106.88 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=357.87 C3-C2-N1-C24=193.96 H20-C2-N1-Mo8=237.82 H20-C2-N1-C24= 73.90 H21-C2-N1-Mo8=119.31 H21-C2-N1-C24=315.39 N4-C3-C2-N1= 30.86 N4-C3-C2-H20=152.79 N4-C3-C2-H21=268.87 H22-C3-C2-N1=272.44 H22-C3-C2-H20= 34.37 H22-C3-C2-H21=150.45 H23-C3-C2-N1=153.19 H23-C3-C2-H20=275.12 H23-C3-C2-H21= 31.20 C5-N4-C3-C2= 75.05 C5-N4-C3-H22=193.69 C5-N4-C3-H23=313.00 Mo8-N4-C3-C2=315.99 Mo8-N4-C3-H22= 74.63 Mo8-N4-C3-H23=193.94 C11-N4-C3-C2=199.90 C11-N4-C3-H22=318.55 C11-N4-C3-H23= 77.85 C6-C5-N4-C3=199.10 C6-C5-N4-Mo8=317.83 C6-C5-N4-C11= 74.84 H18-C5-N4-C3=317.68 H18-C5-N4-Mo8= 76.42 H18-C5-N4-C11=193.42 H19-C5-N4-C3= 76.86 H19-C5-N4-Mo8=195.59 H19-C5-N4-C11=312.60 N7-C6-C5-N4= 30.94 N7-C6-C5-H18=272.99 N7-C6-C5-H19=153.68 H16-C6-C5-N4=152.82 H16-C6-C5-H18= 34.87 H16-C6-C5-H19=275.56 H17-C6-C5-N4=268.66 H17-C6-C5-H18=150.71 H17-C6-C5-H19= 31.40 Mo8-N7-C6-C5=355.78 Mo8-N7-C6-H16=235.95 Mo8-N7-C6-H17=117.49 C35-N7-C6-C5=189.09 C35-N7-C6-H16= 69.25 C35-N7-C6-H17=310.80 N4-Mo8-N1-C2=342.41 N4-Mo8-N1-C24=142.77 N7-Mo8-N1-C2=269.82 N7-Mo8-N1-C24= 70.18 N9-Mo8-N1-C2= 54.13 N9-Mo8-N1-C24=214.49 N111-Mo8-N1-C2=159.52 N111-Mo8-N1-C24=319.88 N1-Mo8-N4-C3= 34.46 N1-Mo8-N4-C5=274.25 N1-Mo8-N4-C11=153.60 N7-Mo8-N4-C3=152.35 N7-Mo8-N4-C5= 32.14 N7-Mo8-N4-C11=271.49 N9-Mo8-N4-C3=283.28 N9-Mo8-N4-C5=163.07 N9-Mo8-N4-C11= 42.42 N111-Mo8-N4-C3=297.14 N111-Mo8-N4-C5=176.93 N111-Mo8-N4-C11= 56.28 N1-Mo8-N7-C6= 57.18 N1-Mo8-N7-C35=220.43 N4-Mo8-N7-C6=344.93 N4-Mo8-N7-C35=148.18 N9-Mo8-N7-C6=280.39 N9-Mo8-N7-C35= 83.64 N111-Mo8-N7-C6=166.62 N111-Mo8-N7-C35=329.87 C10-N9-Mo8-N1=257.27 C10-N9-Mo8-N4=330.62 C10-N9-Mo8-N7= 36.51 C10-N9-Mo8-N111=151.31 C46-N9-Mo8-N1= 88.95 C46-N9-Mo8-N4=162.31 C46-N9-Mo8-N7=228.20 C46-N9-Mo8-N111=343.00 C11-C10-N9-Mo8= 10.36 C11-C10-N9-C46=179.93 H12-C10-N9-Mo8=249.46 H12-C10-N9-C46= 59.04 H13-C10-N9-Mo8=130.71 H13-C10-N9-C46=300.29 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 271 : : # shells 163 : : # electrons 267 : : 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 -146.1987958 -0.146199E+03 0.450E-04 2.30 0.0 T 2 -146.1987958 0.657090E-08 0.807E-04 2.30 11.6 T 3 -146.1987958 -0.103560E-07 0.251E-04 2.30 37.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0644762 -28.9659 ... ... ... ... 128 2.0000 -0.4175967 -11.3634 129 2.0000 -0.4150712 -11.2947 130 2.0000 -0.4018102 -10.9338 131 2.0000 -0.3932169 -10.7000 132 2.0000 -0.3785982 -10.3022 133 1.9979 -0.3717042 -10.1146 134 1.0021 -0.3599524 -9.7948 (HOMO) 135 -0.2755261 -7.4974 (LUMO) 136 -0.2674487 -7.2776 137 -0.2211347 -6.0174 138 -0.2082345 -5.6664 139 -0.1684418 -4.5835 ... ... ... 271 2.0360746 55.4044 ------------------------------------------------------------- HL-Gap 0.0844263 Eh 2.2974 eV Fermi-level -0.3417836 Eh -9.3004 eV SCC (total) 0 d, 0 h, 0 min, 0.163 sec SCC setup ... 0 min, 0.002 sec ( 1.333%) Dispersion ... 0 min, 0.002 sec ( 1.046%) classical contributions ... 0 min, 0.000 sec ( 0.125%) integral evaluation ... 0 min, 0.010 sec ( 6.150%) iterations ... 0 min, 0.080 sec ( 49.292%) molecular gradient ... 0 min, 0.067 sec ( 41.264%) printout ... 0 min, 0.001 sec ( 0.764%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.466920740987 Eh :: :: total w/o Gsasa/hb -144.428575080708 Eh :: :: gradient norm 0.000263674933 Eh/a0 :: :: HOMO-LUMO gap 2.297356106597 eV :: ::.................................................:: :: SCC energy -146.198795788484 Eh :: :: -> isotropic ES 0.134302444152 Eh :: :: -> anisotropic ES 0.007426809474 Eh :: :: -> anisotropic XC 0.080593059799 Eh :: :: -> dispersion -0.152898250408 Eh :: :: -> Gsolv -0.088797396258 Eh :: :: -> Gelec -0.050451735979 Eh :: :: -> Gsasa -0.042869540151 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.721250231881 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00026 estimated CPU time 71.07 min estimated wall time 6.39 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 12.73 14.52 18.15 24.58 27.99 28.57 eigval : 34.45 37.83 44.45 51.62 59.20 65.17 eigval : 73.48 80.89 82.75 84.02 90.77 92.85 eigval : 102.11 109.06 115.63 120.97 128.14 130.98 eigval : 139.14 145.48 150.94 153.11 160.75 164.81 eigval : 167.98 180.67 190.69 197.38 207.08 216.17 eigval : 224.96 229.62 233.73 240.35 244.69 249.28 eigval : 263.15 265.21 268.92 275.84 286.84 290.92 eigval : 293.75 306.62 317.64 321.54 342.25 344.19 eigval : 350.67 351.27 361.84 370.09 375.52 381.21 eigval : 388.83 397.16 397.83 417.26 424.61 429.58 eigval : 439.17 442.69 443.68 456.49 463.69 468.81 eigval : 475.78 486.44 505.62 510.75 527.50 532.52 eigval : 541.89 550.52 576.82 584.03 596.34 624.13 eigval : 636.31 643.59 648.98 669.09 669.24 735.01 eigval : 771.12 779.55 781.43 784.35 796.88 799.39 eigval : 800.00 809.57 818.40 822.04 823.92 845.59 eigval : 846.64 861.81 865.99 871.98 876.83 884.04 eigval : 889.11 891.48 901.45 907.67 910.95 929.26 eigval : 939.07 943.80 946.09 953.46 957.90 962.85 eigval : 966.50 968.68 970.91 977.56 985.34 986.07 eigval : 988.14 993.95 1000.24 1006.68 1011.84 1022.00 eigval : 1035.09 1044.89 1050.55 1051.01 1055.09 1056.76 eigval : 1057.79 1064.24 1073.69 1075.87 1078.52 1079.60 eigval : 1087.05 1090.24 1091.92 1093.86 1095.24 1098.30 eigval : 1101.82 1105.67 1108.00 1109.20 1110.77 1112.76 eigval : 1113.91 1118.17 1121.64 1123.28 1135.48 1142.31 eigval : 1143.52 1146.84 1150.98 1153.06 1153.28 1158.32 eigval : 1163.48 1164.14 1164.64 1175.95 1177.24 1180.93 eigval : 1192.98 1201.63 1204.86 1207.12 1213.45 1221.82 eigval : 1224.21 1226.04 1231.58 1235.90 1237.53 1240.94 eigval : 1245.08 1246.21 1247.33 1250.25 1251.02 1252.90 eigval : 1253.31 1256.28 1256.65 1259.14 1263.48 1269.38 eigval : 1270.33 1277.60 1278.75 1284.17 1292.48 1292.84 eigval : 1299.84 1307.42 1316.72 1325.31 1325.85 1328.32 eigval : 1329.38 1330.15 1330.96 1332.51 1334.48 1334.99 eigval : 1336.97 1339.47 1343.30 1344.45 1344.88 1346.35 eigval : 1347.61 1348.39 1349.28 1351.19 1353.63 1358.53 eigval : 1361.33 1364.40 1365.13 1366.23 1428.56 1431.76 eigval : 1434.63 1456.76 1458.44 1463.54 1464.13 1464.94 eigval : 1466.29 1467.85 1468.81 1469.50 1476.30 1478.12 eigval : 1478.71 1480.99 1482.54 1483.35 1483.76 1484.54 eigval : 1484.88 1487.42 1493.33 1494.49 1495.10 1496.78 eigval : 1501.23 1502.08 1504.72 1506.91 1525.53 1528.12 eigval : 1529.94 1711.90 2807.89 2860.89 2863.65 2867.78 eigval : 2894.64 2896.41 2902.60 2903.43 2909.87 2911.75 eigval : 2916.04 2921.02 2945.87 2952.65 2960.65 2962.38 eigval : 2962.91 2963.58 2964.30 2965.09 2966.12 2968.30 eigval : 2968.48 2968.98 2971.88 2972.24 2972.81 2973.08 eigval : 2974.08 2974.54 2977.92 2978.18 2979.21 2980.49 eigval : 2982.25 2982.44 2983.02 2984.49 2984.58 2985.41 eigval : 2985.76 2986.81 2988.13 2988.90 2989.38 2989.58 eigval : 2991.52 2991.68 2992.97 2993.08 2996.20 2997.46 eigval : 2997.70 2999.68 3003.02 3003.39 3005.37 3006.50 eigval : 3006.94 3007.75 3008.99 3009.19 3010.03 3013.49 eigval : 3031.18 3034.84 3149.89 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0644761 -28.9659 ... ... ... ... 122 2.0000 -0.4263467 -11.6015 123 2.0000 -0.4251803 -11.5697 124 2.0000 -0.4242556 -11.5446 125 2.0000 -0.4239858 -11.5372 126 2.0000 -0.4216603 -11.4740 127 2.0000 -0.4203340 -11.4379 128 2.0000 -0.4175971 -11.3634 129 2.0000 -0.4150718 -11.2947 130 2.0000 -0.4018105 -10.9338 131 2.0000 -0.3932172 -10.7000 132 2.0000 -0.3785984 -10.3022 133 1.9979 -0.3717044 -10.1146 134 1.0021 -0.3599526 -9.7948 (HOMO) 135 -0.2755261 -7.4974 (LUMO) 136 -0.2674490 -7.2777 137 -0.2211347 -6.0174 138 -0.2082349 -5.6664 139 -0.1684460 -4.5836 140 -0.1678948 -4.5687 141 -0.1624432 -4.4203 142 -0.1014483 -2.7605 143 -0.0493553 -1.3430 144 -0.0265029 -0.7212 145 -0.0227784 -0.6198 ... ... ... 271 2.0360749 55.4044 ------------------------------------------------------------- HL-Gap 0.0844264 Eh 2.2974 eV Fermi-level -0.3417837 Eh -9.3004 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.254 26.594 7.659 2 6 C 3.854 0.009 20.388 6.422 3 6 C 3.888 -0.010 20.708 6.469 4 7 N 3.570 -0.107 23.324 7.173 5 6 C 3.881 -0.009 20.697 6.468 6 6 C 3.857 0.011 20.362 6.418 7 7 N 2.670 -0.262 26.781 7.686 8 42 Mo 5.141 0.466 366.216 39.360 9 7 N 2.678 -0.251 26.526 7.649 10 6 C 3.863 0.010 20.375 6.419 11 6 C 3.917 -0.011 20.713 6.468 12 1 H 0.923 0.061 2.186 2.312 13 1 H 0.924 0.064 2.155 2.296 14 1 H 0.924 0.084 1.941 2.179 15 1 H 0.923 0.064 2.151 2.293 16 1 H 0.924 0.063 2.161 2.299 17 1 H 0.923 0.045 2.388 2.417 18 1 H 0.924 0.082 1.962 2.190 19 1 H 0.923 0.061 2.183 2.311 20 1 H 0.924 0.070 2.087 2.259 21 1 H 0.923 0.047 2.353 2.399 22 1 H 0.924 0.081 1.974 2.197 23 1 H 0.923 0.062 2.175 2.307 24 6 C 3.863 0.078 19.243 6.238 25 6 C 3.806 -0.076 21.950 6.669 26 6 C 3.801 -0.063 21.705 6.633 27 6 C 3.829 -0.065 21.720 6.631 28 6 C 3.714 0.033 20.149 6.414 29 17 Cl 0.913 -0.240 106.744 15.806 30 6 C 3.814 -0.072 21.872 6.656 31 6 C 3.803 -0.061 21.672 6.628 32 6 C 3.805 -0.062 21.692 6.630 33 6 C 3.803 -0.060 21.656 6.625 34 6 C 3.808 -0.063 21.703 6.632 35 6 C 3.862 0.077 19.269 6.243 36 6 C 3.806 -0.079 22.003 6.678 37 6 C 3.800 -0.064 21.721 6.636 38 6 C 3.827 -0.064 21.706 6.629 39 6 C 3.713 0.027 20.248 6.430 40 17 Cl 0.912 -0.252 107.126 15.834 41 6 C 3.813 -0.074 21.894 6.660 42 6 C 3.805 -0.055 21.563 6.611 43 6 C 3.806 -0.060 21.649 6.624 44 6 C 3.805 -0.056 21.571 6.612 45 6 C 3.813 -0.071 21.844 6.652 46 6 C 3.877 0.078 19.240 6.237 47 6 C 3.806 -0.072 21.867 6.657 48 6 C 3.802 -0.065 21.745 6.639 49 6 C 3.825 -0.068 21.784 6.641 50 6 C 3.713 0.030 20.197 6.421 51 17 Cl 0.909 -0.251 107.117 15.834 52 6 C 3.809 -0.070 21.834 6.652 53 6 C 3.803 -0.053 21.522 6.605 54 6 C 3.803 -0.062 21.680 6.629 55 6 C 3.802 -0.059 21.634 6.622 56 6 C 3.812 -0.076 21.951 6.669 57 1 H 0.925 0.043 2.409 2.427 58 1 H 0.925 0.061 2.188 2.313 59 1 H 0.924 0.053 2.285 2.364 60 1 H 0.925 0.049 2.338 2.391 61 1 H 0.924 0.056 2.248 2.345 62 1 H 0.924 0.057 2.239 2.340 63 1 H 0.925 0.071 2.074 2.252 64 1 H 0.925 0.061 2.190 2.314 65 1 H 0.925 0.062 2.180 2.309 66 1 H 0.924 0.053 2.277 2.360 67 1 H 0.925 0.046 2.367 2.406 68 1 H 0.924 0.037 2.489 2.467 69 1 H 0.924 0.035 2.519 2.482 70 1 H 0.924 0.038 2.474 2.460 71 1 H 0.924 0.040 2.445 2.445 72 1 H 0.924 0.038 2.476 2.461 73 1 H 0.924 0.035 2.520 2.483 74 1 H 0.924 0.052 2.291 2.367 75 1 H 0.925 0.052 2.297 2.370 76 1 H 0.924 0.046 2.374 2.409 77 1 H 0.925 0.059 2.208 2.324 78 1 H 0.925 0.076 2.019 2.222 79 1 H 0.924 0.060 2.196 2.317 80 1 H 0.924 0.057 2.229 2.335 81 1 H 0.925 0.079 1.993 2.208 82 1 H 0.925 0.078 2.004 2.214 83 1 H 0.925 0.052 2.299 2.371 84 1 H 0.924 0.055 2.261 2.351 85 1 H 0.924 0.035 2.521 2.483 86 1 H 0.924 0.050 2.314 2.379 87 1 H 0.924 0.034 2.525 2.485 88 1 H 0.924 0.038 2.476 2.460 89 1 H 0.924 0.040 2.451 2.448 90 1 H 0.924 0.035 2.515 2.480 91 1 H 0.925 0.038 2.476 2.461 92 1 H 0.924 0.047 2.356 2.400 93 1 H 0.924 0.063 2.162 2.299 94 1 H 0.924 0.047 2.362 2.403 95 1 H 0.925 0.052 2.293 2.368 96 1 H 0.925 0.055 2.259 2.351 97 1 H 0.924 0.059 2.208 2.324 98 1 H 0.924 0.064 2.155 2.295 99 1 H 0.925 0.075 2.036 2.231 100 1 H 0.925 0.069 2.095 2.264 101 1 H 0.925 0.039 2.468 2.457 102 1 H 0.925 0.058 2.220 2.330 103 1 H 0.924 0.032 2.560 2.502 104 1 H 0.924 0.030 2.581 2.513 105 1 H 0.924 0.028 2.615 2.529 106 1 H 0.924 0.039 2.462 2.454 107 1 H 0.924 0.039 2.462 2.454 108 1 H 0.925 0.043 2.410 2.428 109 1 H 0.925 0.066 2.126 2.280 110 1 H 0.924 0.076 2.026 2.226 111 7 N 1.837 -0.137 24.750 7.373 112 7 N 1.895 -0.166 25.390 7.470 113 1 H 0.859 0.167 1.291 1.780 Mol. C6AA /au·bohr⁶ : 119823.317021 Mol. C8AA /au·bohr⁸ : 3180798.192687 Mol. α(0) /au : 525.457010 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 3.301 -- 8 Mo 1.072 2 C 1.000 24 C 0.966 2 6 C 3.983 -- 1 N 1.000 3 C 0.984 21 H 0.947 20 H 0.945 3 6 C 3.965 -- 2 C 0.984 4 N 0.966 23 H 0.964 22 H 0.943 4 7 N 3.460 -- 11 C 0.970 5 C 0.969 3 C 0.966 8 Mo 0.404 5 6 C 3.967 -- 6 C 0.983 4 N 0.969 19 H 0.963 18 H 0.945 6 6 C 3.982 -- 7 N 1.000 5 C 0.983 16 H 0.948 17 H 0.947 7 7 N 3.307 -- 8 Mo 1.058 6 C 1.000 35 C 0.975 8 42 Mo 6.901 -- 111 N 1.566 1 N 1.072 9 N 1.071 7 N 1.058 4 N 0.404 112 N 0.362 9 7 N 3.275 -- 8 Mo 1.071 10 C 1.010 46 C 0.973 10 6 C 3.981 -- 9 N 1.010 11 C 0.982 13 H 0.944 12 H 0.942 11 6 C 3.969 -- 10 C 0.982 4 N 0.970 15 H 0.963 14 H 0.941 12 1 H 0.988 -- 10 C 0.942 13 1 H 0.988 -- 10 C 0.944 14 1 H 0.992 -- 11 C 0.941 15 1 H 0.994 -- 11 C 0.963 16 1 H 0.993 -- 6 C 0.948 17 1 H 0.995 -- 6 C 0.947 18 1 H 0.993 -- 5 C 0.945 19 1 H 0.995 -- 5 C 0.963 20 1 H 0.990 -- 2 C 0.945 21 1 H 0.994 -- 2 C 0.947 22 1 H 0.993 -- 3 C 0.943 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.969 -- 30 C 0.974 25 C 0.971 1 N 0.966 34 C 0.958 25 6 C 3.986 -- 26 C 1.007 24 C 0.971 57 H 0.969 58 H 0.961 26 6 C 3.993 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.964 27 6 C 3.989 -- 28 C 1.017 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.924 -- 27 C 1.017 64 H 0.980 63 H 0.978 29 Cl 0.930 29 17 Cl 0.980 -- 28 C 0.930 30 6 C 3.993 -- 31 C 1.005 24 C 0.974 66 H 0.958 65 H 0.922 31 6 C 3.995 -- 32 C 1.009 30 C 1.005 68 H 0.976 67 H 0.970 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.975 33 6 C 3.996 -- 32 C 1.009 34 C 1.007 72 H 0.975 71 H 0.973 34 6 C 3.990 -- 33 C 1.007 73 H 0.968 24 C 0.958 74 H 0.946 35 6 C 3.973 -- 7 N 0.975 41 C 0.973 45 C 0.969 36 C 0.955 36 6 C 3.987 -- 37 C 1.008 75 H 0.970 76 H 0.963 35 C 0.955 37 6 C 3.983 -- 36 C 1.008 38 C 0.999 77 H 0.971 78 H 0.890 38 6 C 3.990 -- 39 C 1.014 37 C 0.999 80 H 0.972 79 H 0.971 39 6 C 3.912 -- 38 C 1.014 82 H 0.977 81 H 0.977 40 Cl 0.928 40 17 Cl 0.968 -- 39 C 0.928 41 6 C 3.994 -- 42 C 1.005 35 C 0.973 84 H 0.971 83 H 0.939 42 6 C 3.995 -- 43 C 1.009 41 C 1.005 85 H 0.976 86 H 0.938 43 6 C 3.997 -- 42 C 1.009 44 C 1.009 87 H 0.976 88 H 0.976 44 6 C 3.996 -- 43 C 1.009 45 C 1.008 90 H 0.976 89 H 0.967 45 6 C 3.988 -- 44 C 1.008 91 H 0.972 92 H 0.971 35 C 0.969 46 6 C 3.969 -- 52 C 0.977 9 N 0.973 56 C 0.964 47 C 0.952 47 6 C 3.982 -- 48 C 1.006 94 H 0.968 46 C 0.952 93 H 0.938 48 6 C 3.991 -- 47 C 1.006 49 C 1.004 96 H 0.971 95 H 0.969 49 6 C 3.988 -- 50 C 1.018 48 C 1.004 97 H 0.974 98 H 0.964 50 6 C 3.918 -- 49 C 1.018 100 H 0.978 99 H 0.977 51 Cl 0.926 51 17 Cl 0.971 -- 50 C 0.926 52 6 C 3.991 -- 53 C 1.008 46 C 0.977 101 H 0.969 102 H 0.964 53 6 C 3.997 -- 52 C 1.008 54 C 1.003 104 H 0.979 103 H 0.969 54 6 C 3.996 -- 55 C 1.006 53 C 1.003 105 H 0.981 106 H 0.978 55 6 C 3.994 -- 56 C 1.007 54 C 1.006 107 H 0.976 108 H 0.974 56 6 C 3.986 -- 55 C 1.007 46 C 0.964 109 H 0.953 110 H 0.925 57 1 H 0.998 -- 25 C 0.969 58 1 H 0.995 -- 25 C 0.961 59 1 H 0.997 -- 26 C 0.964 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.996 -- 28 C 0.980 65 1 H 0.995 -- 30 C 0.922 66 1 H 0.997 -- 30 C 0.958 67 1 H 0.996 -- 31 C 0.970 68 1 H 0.998 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.975 71 1 H 0.997 -- 33 C 0.973 72 1 H 0.997 -- 33 C 0.975 73 1 H 0.999 -- 34 C 0.968 74 1 H 0.996 -- 34 C 0.946 75 1 H 0.996 -- 36 C 0.970 76 1 H 0.997 -- 36 C 0.963 77 1 H 0.996 -- 37 C 0.971 78 1 H 0.993 -- 37 C 0.890 79 1 H 0.996 -- 38 C 0.971 80 1 H 0.997 -- 38 C 0.972 81 1 H 0.994 -- 39 C 0.977 82 1 H 0.994 -- 39 C 0.977 83 1 H 0.997 -- 41 C 0.939 84 1 H 0.996 -- 41 C 0.971 85 1 H 0.998 -- 42 C 0.976 86 1 H 0.997 -- 42 C 0.938 87 1 H 0.998 -- 43 C 0.976 88 1 H 0.997 -- 43 C 0.976 89 1 H 0.998 -- 44 C 0.967 90 1 H 0.998 -- 44 C 0.976 91 1 H 0.998 -- 45 C 0.972 92 1 H 0.997 -- 45 C 0.971 93 1 H 0.995 -- 47 C 0.938 94 1 H 0.997 -- 47 C 0.968 95 1 H 0.996 -- 48 C 0.969 96 1 H 0.997 -- 48 C 0.971 97 1 H 0.996 -- 49 C 0.974 98 1 H 0.996 -- 49 C 0.964 99 1 H 0.994 -- 50 C 0.977 100 1 H 0.995 -- 50 C 0.978 101 1 H 0.998 -- 52 C 0.969 102 1 H 0.996 -- 52 C 0.964 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.998 -- 53 C 0.979 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.998 -- 54 C 0.978 107 1 H 0.998 -- 55 C 0.976 108 1 H 0.996 -- 55 C 0.974 109 1 H 0.995 -- 56 C 0.953 110 1 H 0.993 -- 56 C 0.925 111 7 N 3.393 -- 112 N 1.671 8 Mo 1.566 112 7 N 2.984 -- 111 N 1.671 113 H 0.885 8 Mo 0.362 113 1 H 0.970 -- 112 N 0.885 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.991 -6.612 4.952 full: -7.915 -7.533 4.836 30.373 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 39.254 80.996 9.785 -69.075 -21.182 -49.039 q+dip: 34.720 96.282 22.264 -71.131 -32.740 -56.984 full: 34.121 95.932 23.893 -70.142 -34.290 -58.015 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 786.2773432 center of mass at/Å : -3.7537006 -4.3429648 4.6702638 moments of inertia/u·Å² : 0.8043840E+04 0.1028332E+05 0.1411509E+05 rotational constants/cm⁻¹ : 0.2095720E-02 0.1639318E-02 0.1194299E-02 * 111 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4593655 2 6 C 3 6 C 1.5259446 3 6 C 4 7 N 1.4626501 4 7 N 5 6 C 1.4588498 5 6 C 6 6 C 1.5254656 6 6 C 7 7 N 1.4617146 1 7 N 8 42 Mo 1.9886405 4 7 N 8 42 Mo 2.1203119 (max) 7 7 N 8 42 Mo 1.9858409 8 42 Mo 9 7 N 1.9660111 9 7 N 10 6 C 1.4503168 4 7 N 11 6 C 1.4618957 10 6 C 11 6 C 1.5332333 10 6 C 12 1 H 1.1004009 10 6 C 13 1 H 1.0971045 11 6 C 14 1 H 1.0939659 11 6 C 15 1 H 1.0992950 6 6 C 16 1 H 1.0964483 6 6 C 17 1 H 1.0997010 5 6 C 18 1 H 1.0931262 5 6 C 19 1 H 1.0993253 2 6 C 20 1 H 1.0960510 2 6 C 21 1 H 1.0990771 3 6 C 22 1 H 1.0915661 3 6 C 23 1 H 1.0986715 1 7 N 24 6 C 1.4778104 25 6 C 26 6 C 1.5290516 26 6 C 27 6 C 1.5297143 27 6 C 28 6 C 1.5183987 28 6 C 29 17 Cl 1.7931107 24 6 C 30 6 C 1.5362104 30 6 C 31 6 C 1.5287869 31 6 C 32 6 C 1.5254250 32 6 C 33 6 C 1.5249258 33 6 C 34 6 C 1.5283279 7 7 N 35 6 C 1.4767514 36 6 C 37 6 C 1.5261604 37 6 C 38 6 C 1.5317143 38 6 C 39 6 C 1.5215273 39 6 C 40 17 Cl 1.8023754 35 6 C 41 6 C 1.5396428 41 6 C 42 6 C 1.5277238 42 6 C 43 6 C 1.5237026 43 6 C 44 6 C 1.5234344 44 6 C 45 6 C 1.5266519 9 7 N 46 6 C 1.4722927 47 6 C 48 6 C 1.5276224 48 6 C 49 6 C 1.5290709 49 6 C 50 6 C 1.5188022 50 6 C 51 17 Cl 1.8011500 46 6 C 52 6 C 1.5429579 52 6 C 53 6 C 1.5265364 53 6 C 54 6 C 1.5336650 54 6 C 55 6 C 1.5314700 55 6 C 56 6 C 1.5284009 25 6 C 57 1 H 1.0899523 25 6 C 58 1 H 1.0878046 (min) 26 6 C 59 1 H 1.0902748 26 6 C 60 1 H 1.0898130 27 6 C 61 1 H 1.0920456 27 6 C 62 1 H 1.0924956 28 6 C 63 1 H 1.0894476 28 6 C 64 1 H 1.0899434 30 6 C 65 1 H 1.0900053 30 6 C 66 1 H 1.0910319 31 6 C 67 1 H 1.0893115 31 6 C 68 1 H 1.0922905 32 6 C 69 1 H 1.0914784 32 6 C 70 1 H 1.0922899 33 6 C 71 1 H 1.0909423 33 6 C 72 1 H 1.0926131 34 6 C 73 1 H 1.0921088 34 6 C 74 1 H 1.0977238 36 6 C 75 1 H 1.0893434 36 6 C 76 1 H 1.0921153 37 6 C 77 1 H 1.0901381 37 6 C 78 1 H 1.1047967 38 6 C 79 1 H 1.0911682 38 6 C 80 1 H 1.0916953 39 6 C 81 1 H 1.0880582 39 6 C 82 1 H 1.0891774 41 6 C 83 1 H 1.0898555 41 6 C 84 1 H 1.0918016 42 6 C 85 1 H 1.0921093 42 6 C 86 1 H 1.0939074 43 6 C 87 1 H 1.0916968 43 6 C 88 1 H 1.0921734 44 6 C 89 1 H 1.0920294 44 6 C 90 1 H 1.0918396 45 6 C 91 1 H 1.0891485 45 6 C 92 1 H 1.0917151 47 6 C 93 1 H 1.0943271 47 6 C 94 1 H 1.0927809 48 6 C 95 1 H 1.0896002 48 6 C 96 1 H 1.0891210 49 6 C 97 1 H 1.0912444 49 6 C 98 1 H 1.0921346 50 6 C 99 1 H 1.0892106 50 6 C 100 1 H 1.0892635 52 6 C 101 1 H 1.0886260 52 6 C 102 1 H 1.0880524 53 6 C 103 1 H 1.0916160 53 6 C 104 1 H 1.0914098 54 6 C 105 1 H 1.0915698 54 6 C 106 1 H 1.0903823 55 6 C 107 1 H 1.0912143 55 6 C 108 1 H 1.0896782 56 6 C 109 1 H 1.0900975 56 6 C 110 1 H 1.0971272 8 42 Mo 111 7 N 1.7654326 111 7 N 112 7 N 1.2153564 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0923717 1.1047967 1.0878046 6 C 6 C 27 1.5283173 1.5429579 1.5183987 6 C 7 N 9 1.4646274 1.4778104 1.4503168 7 N 7 N 1 1.2153564 1.2153564 1.2153564 6 C 17 Cl 3 1.7988787 1.8023754 1.7931107 7 N 42 Mo 5 1.9652474 2.1203119 1.7654326 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 12.73 14.52 18.15 24.58 27.99 28.57 eigval : 34.45 37.83 44.45 51.62 59.20 65.17 eigval : 73.48 80.89 82.75 84.02 90.77 92.85 eigval : 102.11 109.06 115.63 120.97 128.14 130.98 eigval : 139.14 145.48 150.94 153.11 160.75 164.81 eigval : 167.98 180.67 190.69 197.38 207.08 216.17 eigval : 224.96 229.62 233.73 240.35 244.69 249.28 eigval : 263.15 265.21 268.92 275.84 286.84 290.92 eigval : 293.75 306.62 317.64 321.54 342.25 344.19 eigval : 350.67 351.27 361.84 370.09 375.52 381.21 eigval : 388.83 397.16 397.83 417.26 424.61 429.58 eigval : 439.17 442.69 443.68 456.49 463.69 468.81 eigval : 475.78 486.44 505.62 510.75 527.50 532.52 eigval : 541.89 550.52 576.82 584.03 596.34 624.13 eigval : 636.31 643.59 648.98 669.09 669.24 735.01 eigval : 771.12 779.55 781.43 784.35 796.88 799.39 eigval : 800.00 809.57 818.40 822.04 823.92 845.59 eigval : 846.64 861.81 865.99 871.98 876.83 884.04 eigval : 889.11 891.48 901.45 907.67 910.95 929.26 eigval : 939.07 943.80 946.09 953.46 957.90 962.85 eigval : 966.50 968.68 970.91 977.56 985.34 986.07 eigval : 988.14 993.95 1000.24 1006.68 1011.84 1022.00 eigval : 1035.09 1044.89 1050.55 1051.01 1055.09 1056.76 eigval : 1057.79 1064.24 1073.69 1075.87 1078.52 1079.60 eigval : 1087.05 1090.24 1091.92 1093.86 1095.24 1098.30 eigval : 1101.82 1105.67 1108.00 1109.20 1110.77 1112.76 eigval : 1113.91 1118.17 1121.64 1123.28 1135.48 1142.31 eigval : 1143.52 1146.84 1150.98 1153.06 1153.28 1158.32 eigval : 1163.48 1164.14 1164.64 1175.95 1177.24 1180.93 eigval : 1192.98 1201.63 1204.86 1207.12 1213.45 1221.82 eigval : 1224.21 1226.04 1231.58 1235.90 1237.53 1240.94 eigval : 1245.08 1246.21 1247.33 1250.25 1251.02 1252.90 eigval : 1253.31 1256.28 1256.65 1259.14 1263.48 1269.38 eigval : 1270.33 1277.60 1278.75 1284.17 1292.48 1292.84 eigval : 1299.84 1307.42 1316.72 1325.31 1325.85 1328.32 eigval : 1329.38 1330.15 1330.96 1332.51 1334.48 1334.99 eigval : 1336.97 1339.47 1343.30 1344.45 1344.88 1346.35 eigval : 1347.61 1348.39 1349.28 1351.19 1353.63 1358.53 eigval : 1361.33 1364.40 1365.13 1366.23 1428.56 1431.76 eigval : 1434.63 1456.76 1458.44 1463.54 1464.13 1464.94 eigval : 1466.29 1467.85 1468.81 1469.50 1476.30 1478.12 eigval : 1478.71 1480.99 1482.54 1483.35 1483.76 1484.54 eigval : 1484.88 1487.42 1493.33 1494.49 1495.10 1496.78 eigval : 1501.23 1502.08 1504.72 1506.91 1525.53 1528.12 eigval : 1529.94 1711.90 2807.89 2860.89 2863.65 2867.78 eigval : 2894.64 2896.41 2902.60 2903.43 2909.87 2911.75 eigval : 2916.04 2921.02 2945.87 2952.65 2960.65 2962.38 eigval : 2962.91 2963.58 2964.30 2965.09 2966.12 2968.30 eigval : 2968.48 2968.98 2971.88 2972.24 2972.81 2973.08 eigval : 2974.08 2974.54 2977.92 2978.18 2979.21 2980.49 eigval : 2982.25 2982.44 2983.02 2984.49 2984.58 2985.41 eigval : 2985.76 2986.81 2988.13 2988.90 2989.38 2989.58 eigval : 2991.52 2991.68 2992.97 2993.08 2996.20 2997.46 eigval : 2997.70 2999.68 3003.02 3003.39 3005.37 3006.50 eigval : 3006.94 3007.75 3008.99 3009.19 3010.03 3013.49 eigval : 3031.18 3034.84 3149.89 reduced masses (amu) 1: 19.87 2: 23.18 3: 21.62 4: 19.17 5: 23.27 6: 23.58 7: 28.40 8: 25.04 9: 24.32 10: 22.57 11: 21.27 12: 21.14 13: 21.98 14: 19.51 15: 16.00 16: 15.92 17: 16.17 18: 15.75 19: 18.29 20: 12.45 21: 17.08 22: 10.11 23: 13.46 24: 13.84 25: 19.11 26: 11.02 27: 13.91 28: 12.92 29: 12.28 30: 13.64 31: 17.21 32: 9.55 33: 15.19 34: 13.37 35: 11.08 36: 10.16 37: 10.87 38: 18.46 39: 18.11 40: 20.97 41: 24.92 42: 27.19 43: 8.95 44: 15.62 45: 11.17 46: 12.49 47: 18.84 48: 11.46 49: 11.56 50: 11.26 51: 10.08 52: 11.78 53: 8.40 54: 9.07 55: 11.01 56: 12.19 57: 10.76 58: 12.04 59: 12.02 60: 13.01 61: 10.45 62: 12.82 63: 9.46 64: 8.94 65: 9.16 66: 9.97 67: 11.68 68: 10.43 69: 9.60 70: 18.91 71: 11.89 72: 9.70 73: 10.68 74: 11.96 75: 11.18 76: 11.94 77: 10.36 78: 16.30 79: 9.96 80: 9.33 81: 9.66 82: 9.91 83: 9.11 84: 10.12 85: 8.34 86: 8.66 87: 8.15 88: 8.73 89: 9.30 90: 9.04 91: 9.65 92: 35.46 93: 9.96 94: 15.79 95: 15.70 96: 13.58 97: 9.24 98: 3.34 99: 2.77 100: 5.66 101: 9.29 102: 6.90 103: 3.86 104: 5.05 105: 5.07 106: 4.57 107: 4.82 108: 5.28 109: 4.86 110: 5.02 111: 5.53 112: 5.43 113: 5.61 114: 5.17 115: 5.47 116: 5.22 117: 7.90 118: 8.00 119: 8.34 120: 7.13 121: 6.72 122: 8.01 123: 6.59 124: 5.83 125: 7.00 126: 7.14 127: 7.40 128: 7.10 129: 7.24 130: 7.38 131: 6.17 132: 8.31 133: 7.77 134: 7.15 135: 7.94 136: 8.20 137: 8.40 138: 8.35 139: 7.72 140: 7.52 141: 7.27 142: 6.66 143: 7.79 144: 6.38 145: 6.45 146: 6.81 147: 7.89 148: 5.96 149: 5.91 150: 4.47 151: 6.38 152: 7.10 153: 7.05 154: 5.98 155: 7.35 156: 6.27 157: 6.43 158: 6.01 159: 7.60 160: 6.84 161: 7.34 162: 6.45 163: 7.42 164: 8.08 165: 8.48 166: 7.89 167: 5.17 168: 7.19 169: 7.41 170: 6.54 171: 7.21 172: 6.41 173: 7.60 174: 5.47 175: 5.39 176: 6.77 177: 6.82 178: 4.10 179: 4.23 180: 7.71 181: 4.96 182: 3.17 183: 5.77 184: 5.46 185: 4.15 186: 4.20 187: 4.01 188: 3.36 189: 5.43 190: 4.16 191: 4.31 192: 3.03 193: 4.39 194: 4.06 195: 4.13 196: 3.97 197: 3.60 198: 3.67 199: 3.95 200: 3.59 201: 3.21 202: 3.00 203: 3.85 204: 3.62 205: 2.62 206: 3.02 207: 2.67 208: 4.28 209: 3.77 210: 4.06 211: 3.82 212: 4.74 213: 4.00 214: 3.94 215: 4.17 216: 4.27 217: 4.18 218: 4.24 219: 4.36 220: 4.36 221: 4.27 222: 4.36 223: 4.48 224: 4.21 225: 4.33 226: 4.71 227: 4.60 228: 4.32 229: 4.66 230: 4.90 231: 4.46 232: 4.45 233: 4.50 234: 4.79 235: 4.24 236: 4.30 237: 4.66 238: 4.77 239: 1.99 240: 2.00 241: 2.02 242: 1.95 243: 1.91 244: 1.92 245: 1.91 246: 1.85 247: 1.93 248: 1.91 249: 1.88 250: 1.89 251: 1.93 252: 1.94 253: 1.92 254: 1.92 255: 1.92 256: 1.86 257: 1.94 258: 1.92 259: 1.84 260: 1.90 261: 1.91 262: 1.90 263: 1.96 264: 1.86 265: 1.87 266: 1.92 267: 1.93 268: 1.94 269: 1.81 270: 1.81 271: 1.78 272: 13.84 273: 1.72 274: 1.88 275: 1.85 276: 1.85 277: 1.75 278: 1.74 279: 1.76 280: 1.75 281: 1.72 282: 1.60 283: 1.56 284: 1.57 285: 1.79 286: 1.88 287: 1.92 288: 1.76 289: 1.75 290: 1.90 291: 1.58 292: 1.78 293: 1.82 294: 1.90 295: 1.85 296: 1.70 297: 1.93 298: 1.84 299: 1.87 300: 1.91 301: 1.87 302: 1.72 303: 1.74 304: 1.89 305: 1.73 306: 1.82 307: 1.85 308: 1.73 309: 1.69 310: 1.55 311: 1.63 312: 1.50 313: 1.70 314: 1.57 315: 1.55 316: 1.71 317: 1.66 318: 1.87 319: 1.78 320: 1.74 321: 1.76 322: 1.59 323: 1.70 324: 1.71 325: 1.75 326: 1.82 327: 1.84 328: 1.68 329: 1.86 330: 1.59 331: 1.64 332: 1.58 333: 1.69 334: 1.65 335: 1.61 336: 1.63 337: 1.59 338: 1.55 339: 1.78 IR intensities (km·mol⁻¹) 1: 1.77 2: 2.06 3: 0.66 4: 0.50 5: 0.66 6: 0.66 7: 0.96 8: 0.45 9: 0.50 10: 0.72 11: 1.82 12: 0.76 13: 0.89 14: 0.70 15: 4.21 16: 0.58 17: 5.02 18: 0.47 19: 0.55 20: 0.70 21: 1.36 22: 1.77 23: 3.74 24: 0.78 25: 3.30 26: 0.55 27: 0.45 28: 2.08 29: 0.80 30: 3.73 31: 0.06 32: 0.68 33: 5.25 34: 0.51 35: 3.75 36: 1.07 37: 0.31 38: 4.92 39: 2.26 40: 1.38 41: 7.28 42: 6.81 43: 1.71 44: 8.30 45: 14.42 46: 7.02 47: 7.47 48: 7.71 49: 8.90 50: 2.45 51: 14.49 52: 20.30 53: 1.23 54: 0.61 55: 5.53 56: 0.19 57: 1.17 58: 12.38 59: 5.79 60: 11.76 61: 4.45 62: 24.61 63: 1.64 64: 3.99 65: 2.13 66: 2.19 67: 5.10 68: 6.14 69: 3.14 70: 20.44 71: 2.59 72: 1.34 73: 2.17 74: 2.76 75: 0.21 76: 8.74 77: 8.75 78: 18.03 79: 8.74 80: 3.01 81: 6.57 82: 8.03 83: 2.26 84: 9.80 85: 2.90 86: 15.57 87: 6.32 88: 7.93 89: 0.75 90: 3.72 91: 6.09 92: 16.28 93: 3.25 94: 1.61 95: 0.71 96: 1.68 97: 4.14 98: 12.34 99: 10.99 100: 14.84 101: 6.52 102: 12.73 103: 19.22 104: 7.61 105: 27.14 106: 7.03 107: 8.74 108: 2.70 109: 2.97 110: 2.07 111: 1.66 112: 4.14 113: 9.14 114: 2.33 115: 1.50 116: 1.03 117: 1.64 118: 3.47 119: 0.59 120: 18.63 121: 18.95 122: 15.69 123: 7.26 124: 7.31 125: 7.08 126: 13.98 127: 2.50 128: 20.42 129: 2.55 130: 5.14 131: 0.13 132: 18.00 133: 49.95 134: 18.51 135: 5.79 136: 7.15 137: 14.40 138: 6.01 139: 3.70 140: 6.55 141: 4.57 142: 0.73 143: 4.03 144: 0.44 145: 3.97 146: 24.61 147: 17.58 148: 1.42 149: 3.13 150: 11.67 151: 2.75 152: 2.44 153: 65.86 154:194.26 155: 53.53 156: 7.13 157:143.67 158: 2.37 159: 33.32 160: 18.58 161: 14.35 162: 4.58 163: 4.15 164: 30.00 165: 15.62 166: 1.82 167: 2.77 168: 8.47 169: 18.63 170: 14.88 171: 8.52 172: 3.02 173: 12.75 174: 7.14 175: 3.55 176: 13.07 177: 14.33 178: 9.48 179: 20.49 180: 21.18 181: 6.41 182: 1.57 183: 3.17 184: 12.52 185: 4.38 186: 2.94 187: 0.76 188: 2.90 189: 12.18 190: 12.57 191: 1.54 192: 5.44 193: 10.40 194: 15.78 195: 13.87 196: 4.01 197: 9.19 198: 4.06 199: 3.29 200: 9.81 201: 3.98 202: 7.53 203: 6.31 204: 9.32 205: 14.35 206: 1.46 207: 8.88 208: 8.82 209: 5.66 210: 20.65 211: 3.24 212: 6.02 213: 9.77 214: 18.80 215: 2.34 216: 7.88 217: 10.85 218: 3.96 219: 11.67 220: 9.50 221: 5.36 222: 1.99 223: 2.40 224: 1.52 225: 2.57 226: 6.79 227: 0.47 228: 3.19 229: 3.79 230: 3.09 231: 0.39 232: 3.46 233: 14.58 234: 4.90 235: 8.16 236: 3.02 237: 3.17 238: 7.85 239: 2.90 240: 2.08 241: 0.44 242: 0.81 243: 11.01 244: 14.95 245: 1.85 246: 2.01 247: 2.51 248: 6.20 249: 1.07 250: 2.92 251: 1.52 252: 4.38 253: 1.29 254: 0.35 255: 0.15 256: 1.62 257: 2.08 258: 2.90 259: 3.36 260: 2.54 261: 4.32 262: 10.67 263: 0.63 264: 1.61 265: 3.68 266: 1.47 267: 1.74 268: 0.75 269: 0.44 270: 0.61 271: 1.18 272:912.74 273:171.53 274: 22.00 275: 31.83 276: 23.52 277: 16.23 278: 38.07 279: 42.80 280:111.58 281: 41.00 282: 88.90 283: 63.54 284: 54.83 285: 29.35 286: 53.89 287: 34.96 288: 15.71 289: 18.95 290: 13.39 291: 29.72 292: 44.83 293: 26.83 294: 12.46 295: 34.36 296: 88.56 297: 28.09 298: 11.20 299: 49.17 300: 2.57 301: 14.34 302: 2.43 303:112.40 304: 49.67 305: 3.70 306: 38.73 307: 4.65 308: 28.41 309:203.10 310: 25.20 311: 7.31 312: 15.71 313: 75.53 314:271.59 315: 50.44 316: 2.73 317: 8.56 318: 45.87 319: 6.33 320: 26.53 321: 23.22 322: 81.15 323: 52.47 324: 12.62 325: 54.28 326: 18.54 327: 76.54 328: 24.36 329: 42.07 330: 62.33 331:130.52 332: 37.82 333:107.29 334:190.02 335: 56.48 336: 63.77 337:110.06 338:103.05 339: 7.79 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 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244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 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 333 : : # 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 12.73 -2.24540 ( 0.42%) -1.46173 ( 99.58%) -1.46502 2 14.52 -2.16744 ( 0.71%) -1.42274 ( 99.29%) -1.42801 3 18.15 -2.03546 ( 1.71%) -1.35673 ( 98.29%) -1.36831 4 24.58 -1.85592 ( 5.52%) -1.26689 ( 94.48%) -1.29939 5 27.99 -1.77916 ( 8.94%) -1.22846 ( 91.06%) -1.27767 6 28.57 -1.76699 ( 9.63%) -1.22236 ( 90.37%) -1.27481 7 34.45 -1.65628 ( 18.39%) -1.16690 ( 81.61%) -1.25689 8 37.83 -1.60096 ( 24.68%) -1.13918 ( 75.32%) -1.25314 9 44.45 -1.50569 ( 38.45%) -1.09138 ( 61.55%) -1.25069 10 51.62 -1.41753 ( 53.18%) -1.04711 ( 46.82%) -1.24410 11 59.20 -1.33682 ( 66.27%) -1.00651 ( 33.73%) -1.22542 12 65.17 -1.28029 ( 74.27%) -0.97804 ( 25.73%) -1.20252 13 73.48 -1.20984 ( 82.35%) -0.94248 ( 17.65%) -1.16265 14 80.89 -1.15357 ( 87.26%) -0.91402 ( 12.74%) -1.12306 15 82.75 -1.14032 ( 88.24%) -0.90731 ( 11.76%) -1.11291 16 84.02 -1.13137 ( 88.86%) -0.90278 ( 11.14%) -1.10590 17 90.77 -1.08625 ( 91.57%) -0.87988 ( 8.43%) -1.06886 18 92.85 -1.07309 ( 92.24%) -0.87319 ( 7.76%) -1.05758 19 102.11 -1.01775 ( 94.56%) -0.84501 ( 5.44%) -1.00836 20 109.06 -0.97957 ( 95.77%) -0.82550 ( 4.23%) -0.97305 21 115.63 -0.94576 ( 96.62%) -0.80818 ( 3.38%) -0.94111 22 120.97 -0.91976 ( 97.16%) -0.79482 ( 2.84%) -0.91621 23 128.14 -0.88664 ( 97.73%) -0.77776 ( 2.27%) -0.88417 24 130.98 -0.87406 ( 97.92%) -0.77126 ( 2.08%) -0.87192 25 139.14 -0.83948 ( 98.36%) -0.75335 ( 1.64%) -0.83806 26 145.48 -0.81408 ( 98.62%) -0.74015 ( 1.38%) -0.81307 27 150.94 -0.79318 ( 98.81%) -0.72924 ( 1.19%) -0.79242 28 153.11 -0.78508 ( 98.88%) -0.72501 ( 1.12%) -0.78441 29 160.75 -0.75759 ( 99.07%) -0.71059 ( 0.93%) -0.75715 30 164.81 -0.74356 ( 99.16%) -0.70321 ( 0.84%) -0.74322 31 167.98 -0.73285 ( 99.22%) -0.69756 ( 0.78%) -0.73258 32 180.67 -0.69214 ( 99.42%) -0.67597 ( 0.58%) -0.69204 33 190.69 -0.66222 ( 99.53%) -0.65999 ( 0.47%) -0.66221 34 197.38 -0.64322 ( 99.59%) -0.64978 ( 0.41%) -0.64325 35 207.08 -0.61695 ( 99.66%) -0.63556 ( 0.34%) -0.61701 36 216.17 -0.59360 ( 99.71%) -0.62284 ( 0.29%) -0.59369 37 224.96 -0.57209 ( 99.76%) -0.61103 ( 0.24%) -0.57218 38 229.62 -0.56108 ( 99.78%) -0.60495 ( 0.22%) -0.56118 39 233.73 -0.55161 ( 99.79%) -0.59970 ( 0.21%) -0.55171 40 240.35 -0.53676 ( 99.81%) -0.59143 ( 0.19%) -0.53686 41 244.69 -0.52728 ( 99.83%) -0.58613 ( 0.17%) -0.52739 42 249.28 -0.51748 ( 99.84%) -0.58062 ( 0.16%) -0.51758 43 263.15 -0.48921 ( 99.87%) -0.56458 ( 0.13%) -0.48931 44 265.21 -0.48516 ( 99.87%) -0.56227 ( 0.13%) -0.48525 45 268.92 -0.47798 ( 99.88%) -0.55816 ( 0.12%) -0.47808 46 275.84 -0.46492 ( 99.89%) -0.55063 ( 0.11%) -0.46501 47 286.84 -0.44500 ( 99.91%) -0.53905 ( 0.09%) -0.44509 48 290.92 -0.43787 ( 99.91%) -0.53486 ( 0.09%) -0.43795 49 293.75 -0.43299 ( 99.92%) -0.53199 ( 0.08%) -0.43308 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.912E+23 29735.931 180.347 187.030 ROT 0.825E+08 888.752 2.981 39.206 INT 0.753E+31 30624.683 183.327 226.237 TR 0.213E+29 1481.254 4.968 45.844 TOT 32105.9371 188.2956 272.0807 1138.3856 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.511641E-01 0.104348E+01 0.129274E+00 0.914202E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.552718543005 Eh :: ::.................................................:: :: total energy -144.466920741026 Eh :: :: zero point energy 0.992312445304 Eh :: :: G(RRHO) w/o ZPVE -0.078110247283 Eh :: :: G(RRHO) contrib. 0.914202198021 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.466920741026 Eh | | TOTAL ENTHALPY -143.423444228225 Eh | | TOTAL FREE ENERGY -143.552718543005 Eh | | GRADIENT NORM 0.000263173447 Eh/α | | HOMO-LUMO GAP 2.297359811715 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:33.004 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 37.705 sec * cpu-time: 0 d, 0 h, 6 min, 39.439 sec * ratio c/w: 10.594 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.592 sec * cpu-time: 0 d, 0 h, 0 min, 5.419 sec * ratio c/w: 9.149 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.192 sec * cpu-time: 0 d, 0 h, 1 min, 29.628 sec * ratio c/w: 10.941 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 28.591 sec * cpu-time: 0 d, 0 h, 5 min, 2.043 sec * ratio c/w: 10.564 speedup