----------------------------------------------------------- | ===================== | | 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 12:32:53.917 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111112111111121111111111111111111111111111111111111111111111111 111111111111111111111111111111111111112222 # atoms in fragment 1/2: 108 6 fragment masses (1/2) : 755.24 19.05 CMA distance (Bohr) : 2.828 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 269 : : # shells 163 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -142.4841231 -0.142484E+03 0.514E+00 2.25 0.0 T 2 -140.3597043 0.212442E+01 0.577E+00 0.02 1.0 T 3 -144.0656958 -0.370599E+01 0.240E+00 2.58 1.0 T 4 -144.1152501 -0.495543E-01 0.165E+00 2.62 1.0 T 5 -144.1250880 -0.983790E-02 0.753E-01 2.69 1.0 T 6 -144.1325435 -0.745546E-02 0.688E-01 2.66 1.0 T 7 -144.1332989 -0.755435E-03 0.358E-01 2.71 1.0 T 8 -144.1366860 -0.338708E-02 0.139E-01 2.68 1.0 T 9 -144.1369063 -0.220271E-03 0.946E-02 2.67 1.0 T 10 -144.1369553 -0.490515E-04 0.368E-02 2.67 1.0 T 11 -144.1369788 -0.234612E-04 0.291E-02 2.67 1.0 T 12 -144.1369915 -0.126660E-04 0.268E-02 2.67 1.0 T 13 -144.1369988 -0.736500E-05 0.157E-02 2.67 1.0 T 14 -144.1370051 -0.622102E-05 0.118E-02 2.67 1.0 T 15 -144.1370101 -0.501078E-05 0.548E-03 2.67 1.7 T 16 -144.1370103 -0.182059E-06 0.413E-03 2.67 2.3 T 17 -144.1370106 -0.312842E-06 0.204E-03 2.67 4.6 T 18 -144.1370107 -0.912007E-07 0.113E-03 2.67 8.3 T 19 -144.1370107 -0.334497E-07 0.883E-04 2.67 10.6 T 20 -144.1370107 -0.189993E-07 0.496E-04 2.67 18.9 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0616574 -28.8892 ... ... ... ... 127 2.0000 -0.4127851 -11.2325 128 2.0000 -0.4096856 -11.1481 129 2.0000 -0.3747016 -10.1961 130 2.0000 -0.3678975 -10.0110 131 2.0000 -0.3502520 -9.5308 132 1.0000 -0.3180346 -8.6542 133 1.0000 -0.3173753 -8.6362 (HOMO) 134 -0.2192713 -5.9667 (LUMO) 135 -0.2092678 -5.6945 136 -0.1746125 -4.7514 137 -0.1670272 -4.5450 138 -0.1662985 -4.5252 ... ... ... 269 2.2946154 62.4397 ------------------------------------------------------------- HL-Gap 0.0981040 Eh 2.6695 eV Fermi-level -0.3013295 Eh -8.1996 eV transition dipole moment (au) for excitation: 132 133 X Y Z -0.0567 -0.0007 -0.0667 total (au/Debye): 0.088 0.223 dE (eV) : 0.018 oscillator strength : 0.47691E-05 SCC (total) 0 d, 0 h, 0 min, 0.835 sec SCC setup ... 0 min, 0.004 sec ( 0.488%) Dispersion ... 0 min, 0.004 sec ( 0.471%) classical contributions ... 0 min, 0.000 sec ( 0.038%) integral evaluation ... 0 min, 0.015 sec ( 1.770%) iterations ... 0 min, 0.723 sec ( 86.543%) molecular gradient ... 0 min, 0.053 sec ( 6.353%) printout ... 0 min, 0.036 sec ( 4.330%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.520171299646 Eh :: :: total w/o Gsasa/hb -142.482038982078 Eh :: :: gradient norm 0.081133539640 Eh/a0 :: :: HOMO-LUMO gap 2.669544407102 eV :: ::.................................................:: :: SCC energy -144.137010710763 Eh :: :: -> isotropic ES 0.146692209957 Eh :: :: -> anisotropic ES 0.008428245839 Eh :: :: -> anisotropic XC 0.074074026029 Eh :: :: -> dispersion -0.148880944706 Eh :: :: -> Gsolv -0.092006588007 Eh :: :: -> Gelec -0.053874270439 Eh :: :: -> Gsasa -0.042656197440 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.606536911479 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999710 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 342 : : ANC micro-cycles 20 : : degrees of freedom 336 : :.................................................: : 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 1.0767887069512575E-002 Lowest eigenvalues of input Hessian 0.010000 0.010695 0.010752 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010807 0.010974 0.011032 0.011150 0.011194 0.011380 0.011463 0.011603 0.011767 Highest eigenvalues 1.304700 1.324878 1.333647 1.338248 1.401014 1.403475 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.1370107 -0.144137E+03 0.316E-04 2.67 0.0 T 2 -144.1370107 0.234849E-09 0.530E-04 2.67 17.7 T 3 -144.1370107 -0.202675E-08 0.169E-04 2.67 55.4 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.056 sec * total energy : -142.5201713 Eh change -0.9364385E-08 Eh gradient norm : 0.0811368 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3412292 α lambda -0.1461096E-01 maximum displ.: 0.0847333 α in ANC's #137, #213, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.2051129 -0.144205E+03 0.174E-01 2.70 0.0 T 2 -144.2051988 -0.858570E-04 0.182E-01 2.70 1.0 T 3 -144.2052936 -0.947950E-04 0.110E-01 2.70 1.0 T 4 -144.2052812 0.124025E-04 0.331E-02 2.69 1.0 T 5 -144.2053143 -0.331308E-04 0.233E-02 2.70 1.0 T 6 -144.2053236 -0.930131E-05 0.100E-02 2.70 1.0 T 7 -144.2053239 -0.351424E-06 0.629E-03 2.69 1.5 T 8 -144.2053250 -0.101845E-05 0.320E-03 2.70 2.9 T 9 -144.2053251 -0.127840E-06 0.243E-03 2.70 3.9 T 10 -144.2053252 -0.993631E-07 0.190E-03 2.70 4.9 T 11 -144.2053253 -0.137127E-06 0.138E-03 2.70 6.8 T 12 -144.2053254 -0.523633E-07 0.931E-04 2.70 10.1 T 13 -144.2053254 -0.134439E-07 0.446E-04 2.70 21.0 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.044 sec * total energy : -142.5298443 Eh change -0.9672975E-02 Eh gradient norm : 0.0329337 Eh/α predicted -0.8157379E-02 ( -15.67%) displ. norm : 0.3502939 α lambda -0.4453812E-02 maximum displ.: 0.1209306 α in ANC's #33, #35, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.2421508 -0.144242E+03 0.870E-02 2.66 0.0 T 2 -144.2421677 -0.168367E-04 0.696E-02 2.65 1.0 T 3 -144.2422406 -0.729281E-04 0.575E-02 2.65 1.0 T 4 -144.2422523 -0.116721E-04 0.349E-02 2.65 1.0 T 5 -144.2422704 -0.181374E-04 0.116E-02 2.65 1.0 T 6 -144.2422735 -0.305753E-05 0.571E-03 2.65 1.6 T 7 -144.2422739 -0.478314E-06 0.301E-03 2.65 3.1 T 8 -144.2422741 -0.192012E-06 0.222E-03 2.65 4.2 T 9 -144.2422742 -0.115790E-06 0.200E-03 2.65 4.7 T 10 -144.2422743 -0.635069E-07 0.120E-03 2.65 7.8 T 11 -144.2422744 -0.451855E-07 0.885E-04 2.65 10.6 T 12 -144.2422744 -0.264849E-07 0.839E-04 2.65 11.2 T SCC iter. ... 0 min, 0.272 sec gradient ... 0 min, 0.050 sec * total energy : -142.5324654 Eh change -0.2621131E-02 Eh gradient norm : 0.0097046 Eh/α predicted -0.2506956E-02 ( -4.36%) displ. norm : 0.2353878 α lambda -0.9329054E-03 maximum displ.: 0.0742148 α in ANC's #33, #35, #46, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.2457121 -0.144246E+03 0.421E-02 2.63 0.0 T 2 -144.2457050 0.707234E-05 0.595E-02 2.62 1.0 T 3 -144.2457311 -0.260819E-04 0.204E-02 2.62 1.0 T 4 -144.2457252 0.583437E-05 0.153E-02 2.62 1.0 T 5 -144.2457318 -0.658860E-05 0.675E-03 2.62 1.4 T 6 -144.2457321 -0.314667E-06 0.277E-03 2.62 3.4 T 7 -144.2457324 -0.239611E-06 0.161E-03 2.62 5.8 T 8 -144.2457324 -0.447447E-07 0.131E-03 2.62 7.1 T 9 -144.2457324 -0.251808E-07 0.928E-04 2.62 10.1 T 10 -144.2457325 -0.135500E-07 0.665E-04 2.62 14.1 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.058 sec * total energy : -142.5331274 Eh change -0.6619916E-03 Eh gradient norm : 0.0071387 Eh/α predicted -0.4923707E-03 ( -25.62%) displ. norm : 0.3162844 α lambda -0.7046019E-03 maximum displ.: 0.0939078 α in ANC's #35, #33, #46, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.2419807 -0.144242E+03 0.614E-02 2.57 0.0 T 2 -144.2419399 0.407323E-04 0.951E-02 2.56 1.0 T 3 -144.2420202 -0.802199E-04 0.211E-02 2.57 1.0 T 4 -144.2420081 0.120627E-04 0.185E-02 2.57 1.0 T 5 -144.2420219 -0.137731E-04 0.641E-03 2.57 1.5 T 6 -144.2420219 -0.669071E-07 0.357E-03 2.57 2.6 T 7 -144.2420222 -0.317008E-06 0.154E-03 2.57 6.1 T 8 -144.2420223 -0.393512E-07 0.117E-03 2.57 8.0 T 9 -144.2420223 -0.213264E-07 0.100E-03 2.57 9.3 T 10 -144.2420223 -0.207890E-07 0.610E-04 2.57 15.3 T 11 -144.2420223 -0.124879E-07 0.463E-04 2.57 20.2 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.049 sec * total energy : -142.5336019 Eh change -0.4745216E-03 Eh gradient norm : 0.0057118 Eh/α predicted -0.3875514E-03 ( -18.33%) displ. norm : 0.2624446 α lambda -0.3397804E-03 maximum displ.: 0.0749972 α in ANC's #11, #16, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.2394461 -0.144239E+03 0.371E-02 2.54 0.0 T 2 -144.2394337 0.124631E-04 0.650E-02 2.53 1.0 T 3 -144.2394585 -0.247735E-04 0.131E-02 2.54 1.0 T 4 -144.2394557 0.279209E-05 0.112E-02 2.54 1.0 T 5 -144.2394589 -0.327630E-05 0.652E-03 2.54 1.4 T 6 -144.2394591 -0.146307E-06 0.172E-03 2.54 5.4 T 7 -144.2394592 -0.108090E-06 0.117E-03 2.54 8.0 T 8 -144.2394592 -0.151381E-07 0.862E-04 2.54 10.9 T 9 -144.2394592 -0.899988E-08 0.725E-04 2.54 12.9 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.051 sec * total energy : -142.5338449 Eh change -0.2429895E-03 Eh gradient norm : 0.0043679 Eh/α predicted -0.1815926E-03 ( -25.27%) displ. norm : 0.2780537 α lambda -0.2496793E-03 maximum displ.: 0.0858843 α in ANC's #11, #12, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.2386639 -0.144239E+03 0.352E-02 2.51 0.0 T 2 -144.2386531 0.107593E-04 0.585E-02 2.51 1.0 T 3 -144.2386726 -0.195123E-04 0.132E-02 2.51 1.0 T 4 -144.2386700 0.264433E-05 0.105E-02 2.51 1.0 T 5 -144.2386730 -0.299063E-05 0.590E-03 2.51 1.6 T 6 -144.2386731 -0.144828E-06 0.126E-03 2.51 7.5 T 7 -144.2386732 -0.523171E-07 0.944E-04 2.51 9.9 T 8 -144.2386732 -0.236431E-07 0.501E-04 2.51 18.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -142.5340274 Eh change -0.1824379E-03 Eh gradient norm : 0.0037229 Eh/α predicted -0.1344939E-03 ( -26.28%) displ. norm : 0.2980057 α lambda -0.2103933E-03 maximum displ.: 0.0996595 α in ANC's #12, #8, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.2396985 -0.144240E+03 0.296E-02 2.50 0.0 T 2 -144.2396945 0.403968E-05 0.412E-02 2.50 1.0 T 3 -144.2397032 -0.871381E-05 0.146E-02 2.50 1.0 T 4 -144.2397019 0.126865E-05 0.828E-03 2.50 1.1 T 5 -144.2397035 -0.159954E-05 0.587E-03 2.50 1.6 T 6 -144.2397037 -0.200469E-06 0.832E-04 2.50 11.3 T 7 -144.2397037 -0.589324E-09 0.760E-04 2.50 12.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.050 sec * total energy : -142.5341844 Eh change -0.1569950E-03 Eh gradient norm : 0.0035983 Eh/α predicted -0.1145415E-03 ( -27.04%) displ. norm : 0.3196181 α lambda -0.1862720E-03 maximum displ.: 0.1132862 α in ANC's #8, #12, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.2413837 -0.144241E+03 0.275E-02 2.49 0.0 T 2 -144.2413823 0.136914E-05 0.262E-02 2.49 1.0 T 3 -144.2413857 -0.336402E-05 0.189E-02 2.49 1.0 T 4 -144.2413852 0.452864E-06 0.756E-03 2.49 1.2 T 5 -144.2413869 -0.166112E-05 0.320E-03 2.49 2.9 T 6 -144.2413871 -0.206368E-06 0.110E-03 2.49 8.5 T 7 -144.2413871 0.100725E-07 0.871E-04 2.49 10.8 T 8 -144.2413871 -0.255436E-07 0.539E-04 2.49 17.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.045 sec * total energy : -142.5343216 Eh change -0.1372278E-03 Eh gradient norm : 0.0033070 Eh/α predicted -0.1026537E-03 ( -25.19%) displ. norm : 0.2926483 α lambda -0.1448406E-03 maximum displ.: 0.1102908 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.2428430 -0.144243E+03 0.238E-02 2.48 0.0 T 2 -144.2428429 0.769450E-07 0.178E-02 2.48 1.0 T 3 -144.2428437 -0.790570E-06 0.168E-02 2.48 1.0 T 4 -144.2428445 -0.831659E-06 0.791E-03 2.48 1.2 T 5 -144.2428454 -0.898934E-06 0.206E-03 2.48 4.5 T 6 -144.2428455 -0.139669E-06 0.114E-03 2.48 8.2 T 7 -144.2428455 0.396392E-08 0.816E-04 2.48 11.5 T 8 -144.2428456 -0.169264E-07 0.472E-04 2.48 19.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.050 sec * total energy : -142.5344271 Eh change -0.1055627E-03 Eh gradient norm : 0.0029637 Eh/α predicted -0.7862311E-04 ( -25.52%) displ. norm : 0.2388573 α lambda -0.1057106E-03 maximum displ.: 0.0920128 α in ANC's #6, #8, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.2433729 -0.144243E+03 0.230E-02 2.48 0.0 T 2 -144.2433706 0.230173E-05 0.286E-02 2.48 1.0 T 3 -144.2433754 -0.476837E-05 0.122E-02 2.48 1.0 T 4 -144.2433739 0.145902E-05 0.842E-03 2.48 1.1 T 5 -144.2433757 -0.175836E-05 0.249E-03 2.48 3.8 T 6 -144.2433757 -0.293265E-07 0.984E-04 2.48 9.5 T 7 -144.2433757 -0.103711E-07 0.674E-04 2.48 13.9 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.046 sec * total energy : -142.5345050 Eh change -0.7787241E-04 Eh gradient norm : 0.0025790 Eh/α predicted -0.5587183E-04 ( -28.25%) displ. norm : 0.2127739 α lambda -0.8459305E-04 maximum displ.: 0.0868265 α in ANC's #6, #8, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.2430159 -0.144243E+03 0.235E-02 2.47 0.0 T 2 -144.2430127 0.326206E-05 0.322E-02 2.47 1.0 T 3 -144.2430183 -0.560932E-05 0.114E-02 2.47 1.0 T 4 -144.2430169 0.143595E-05 0.849E-03 2.47 1.1 T 5 -144.2430185 -0.166590E-05 0.222E-03 2.47 4.2 T 6 -144.2430185 -0.201443E-07 0.913E-04 2.47 10.3 T 7 -144.2430186 -0.186575E-07 0.632E-04 2.47 14.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.050 sec * total energy : -142.5345682 Eh change -0.6319299E-04 Eh gradient norm : 0.0021681 Eh/α predicted -0.4421415E-04 ( -30.03%) displ. norm : 0.2216181 α lambda -0.7747275E-04 maximum displ.: 0.0924061 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.2420961 -0.144242E+03 0.243E-02 2.46 0.0 T 2 -144.2420934 0.267355E-05 0.288E-02 2.46 1.0 T 3 -144.2420976 -0.425334E-05 0.136E-02 2.46 1.0 T 4 -144.2420962 0.139127E-05 0.832E-03 2.46 1.1 T 5 -144.2420980 -0.179070E-05 0.178E-03 2.46 5.3 T 6 -144.2420981 -0.186991E-07 0.967E-04 2.46 9.7 T 7 -144.2420981 -0.223852E-07 0.684E-04 2.46 13.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.050 sec * total energy : -142.5346273 Eh change -0.5909803E-04 Eh gradient norm : 0.0021206 Eh/α predicted -0.4063954E-04 ( -31.23%) displ. norm : 0.2594105 α lambda -0.8054736E-04 maximum displ.: 0.1081598 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.2411715 -0.144241E+03 0.265E-02 2.45 0.0 T 2 -144.2411707 0.868261E-06 0.209E-02 2.45 1.0 T 3 -144.2411707 0.684943E-08 0.211E-02 2.45 1.0 T 4 -144.2411716 -0.922565E-06 0.631E-03 2.45 1.5 T 5 -144.2411727 -0.113916E-05 0.148E-03 2.45 6.3 T 6 -144.2411727 -0.608344E-08 0.107E-03 2.45 8.7 T 7 -144.2411727 -0.194602E-07 0.716E-04 2.45 13.1 T 8 -144.2411728 -0.189229E-07 0.531E-04 2.45 17.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.050 sec * total energy : -142.5346897 Eh change -0.6243024E-04 Eh gradient norm : 0.0024905 Eh/α predicted -0.4298588E-04 ( -31.15%) displ. norm : 0.3111960 α lambda -0.8618170E-04 maximum displ.: 0.1298560 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.2406482 -0.144241E+03 0.311E-02 2.44 0.0 T 2 -144.2406479 0.338006E-06 0.211E-02 2.44 1.0 T 3 -144.2406439 0.393197E-05 0.282E-02 2.45 1.0 T 4 -144.2406486 -0.463427E-05 0.358E-03 2.44 2.6 T 5 -144.2406492 -0.571838E-06 0.132E-03 2.44 7.1 T 6 -144.2406492 -0.486385E-07 0.955E-04 2.44 9.8 T 7 -144.2406492 -0.665673E-08 0.685E-04 2.44 13.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -142.5347563 Eh change -0.6653888E-04 Eh gradient norm : 0.0026636 Eh/α predicted -0.4726796E-04 ( -28.96%) displ. norm : 0.3298904 α lambda -0.8172259E-04 maximum displ.: 0.1372375 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.2409723 -0.144241E+03 0.333E-02 2.44 0.0 T 2 -144.2409712 0.117737E-05 0.276E-02 2.44 1.0 T 3 -144.2409707 0.502031E-06 0.266E-02 2.44 1.0 T 4 -144.2409733 -0.263547E-05 0.293E-03 2.44 3.2 T 5 -144.2409735 -0.204528E-06 0.267E-03 2.44 3.5 T 6 -144.2409735 -0.345992E-07 0.838E-04 2.44 11.2 T 7 -144.2409735 -0.120361E-07 0.645E-04 2.44 14.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.052 sec * total energy : -142.5348181 Eh change -0.6181344E-04 Eh gradient norm : 0.0022735 Eh/α predicted -0.4531357E-04 ( -26.69%) displ. norm : 0.2996489 α lambda -0.7090650E-04 maximum displ.: 0.1226675 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.2419459 -0.144242E+03 0.304E-02 2.44 0.0 T 2 -144.2419442 0.175043E-05 0.291E-02 2.44 1.0 T 3 -144.2419458 -0.161642E-05 0.207E-02 2.44 1.0 T 4 -144.2419469 -0.108949E-05 0.531E-03 2.44 1.8 T 5 -144.2419472 -0.300918E-06 0.210E-03 2.44 4.5 T 6 -144.2419472 -0.289233E-07 0.731E-04 2.44 12.8 T 7 -144.2419472 -0.596120E-08 0.645E-04 2.44 14.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.050 sec * total energy : -142.5348729 Eh change -0.5482913E-04 Eh gradient norm : 0.0017591 Eh/α predicted -0.3863788E-04 ( -29.53%) displ. norm : 0.4584680 α lambda -0.6951091E-04 maximum displ.: 0.1846527 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.2431803 -0.144243E+03 0.455E-02 2.44 0.0 T 2 -144.2431768 0.347701E-05 0.430E-02 2.44 1.0 T 3 -144.2431803 -0.350067E-05 0.307E-02 2.44 1.0 T 4 -144.2431819 -0.156105E-05 0.109E-02 2.44 1.0 T 5 -144.2431833 -0.145399E-05 0.344E-03 2.44 2.7 T 6 -144.2431834 -0.103634E-06 0.102E-03 2.44 9.1 T 7 -144.2431834 -0.378336E-08 0.975E-04 2.44 9.6 T 8 -144.2431834 -0.161375E-07 0.739E-04 2.44 12.7 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.050 sec * total energy : -142.5349407 Eh change -0.6781281E-04 Eh gradient norm : 0.0025576 Eh/α predicted -0.3800523E-04 ( -43.96%) displ. norm : 0.1603394 α lambda -0.4293512E-04 maximum displ.: 0.0629904 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.2434166 -0.144243E+03 0.145E-02 2.44 0.0 T 2 -144.2434166 -0.732507E-07 0.106E-02 2.44 1.0 T 3 -144.2434164 0.186275E-06 0.111E-02 2.44 1.0 T 4 -144.2434168 -0.308873E-06 0.429E-03 2.44 2.2 T 5 -144.2434171 -0.301706E-06 0.136E-03 2.44 6.9 T 6 -144.2434171 -0.102835E-07 0.537E-04 2.44 17.4 T 7 -144.2434171 -0.403773E-08 0.464E-04 2.44 20.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -142.5349781 Eh change -0.3736357E-04 Eh gradient norm : 0.0022742 Eh/α predicted -0.2202010E-04 ( -41.07%) displ. norm : 0.3435991 α lambda -0.9262505E-04 maximum displ.: 0.1353145 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.2427247 -0.144243E+03 0.321E-02 2.44 0.0 T 2 -144.2427247 0.427386E-07 0.236E-02 2.44 1.0 T 3 -144.2427229 0.181455E-05 0.277E-02 2.44 1.0 T 4 -144.2427258 -0.288841E-05 0.546E-03 2.44 1.7 T 5 -144.2427266 -0.830503E-06 0.293E-03 2.44 3.2 T 6 -144.2427266 -0.383261E-07 0.815E-04 2.44 11.5 T 7 -144.2427266 -0.918462E-08 0.578E-04 2.44 16.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.052 sec * total energy : -142.5350459 Eh change -0.6781562E-04 Eh gradient norm : 0.0016922 Eh/α predicted -0.5178476E-04 ( -23.64%) displ. norm : 0.4710744 α lambda -0.5825416E-04 maximum displ.: 0.1949600 α in ANC's #2, #5, #3, ... * RMSD in coord.: 0.4116599 α energy gain -0.1487461E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0032416811795064E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010065 0.010106 0.010252 0.010292 0.010404 0.010507 0.010590 0.010795 0.010909 0.010946 0.011158 Highest eigenvalues 1.301602 1.394899 1.405595 1.415626 1.465025 1.470748 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.2416889 -0.144242E+03 0.434E-02 2.44 0.0 T 2 -144.2416885 0.402752E-06 0.318E-02 2.44 1.0 T 3 -144.2416844 0.416901E-05 0.390E-02 2.44 1.0 T 4 -144.2416906 -0.618512E-05 0.548E-03 2.44 1.7 T 5 -144.2416917 -0.119205E-05 0.422E-03 2.44 2.2 T 6 -144.2416918 -0.932173E-07 0.132E-03 2.44 7.1 T 7 -144.2416919 -0.326308E-07 0.964E-04 2.44 9.7 T 8 -144.2416919 -0.230738E-07 0.865E-04 2.44 10.8 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.050 sec * total energy : -142.5350994 Eh change -0.5351233E-04 Eh gradient norm : 0.0021337 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0417463 α lambda -0.3309646E-04 maximum displ.: 0.0115660 α in ANC's #48, #14, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.2425181 -0.144243E+03 0.688E-03 2.44 0.0 T 2 -144.2425181 0.495922E-08 0.673E-03 2.44 1.4 T 3 -144.2425184 -0.243618E-06 0.445E-03 2.44 2.1 T 4 -144.2425183 0.221954E-07 0.250E-03 2.44 3.7 T 5 -144.2425185 -0.109608E-06 0.969E-04 2.44 9.7 T 6 -144.2425185 -0.115438E-07 0.371E-04 2.44 25.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -142.5351265 Eh change -0.2704926E-04 Eh gradient norm : 0.0011266 Eh/α predicted -0.1662657E-04 ( -38.53%) displ. norm : 0.1648855 α lambda -0.5484944E-04 maximum displ.: 0.0469005 α in ANC's #14, #29, #15, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.2434718 -0.144243E+03 0.230E-02 2.44 0.0 T 2 -144.2434719 -0.125891E-06 0.218E-02 2.44 1.0 T 3 -144.2434737 -0.180291E-05 0.144E-02 2.44 1.0 T 4 -144.2434735 0.227169E-06 0.736E-03 2.44 1.3 T 5 -144.2434745 -0.995906E-06 0.267E-03 2.44 3.5 T 6 -144.2434745 -0.383939E-07 0.845E-04 2.44 11.1 T 7 -144.2434745 -0.848834E-08 0.721E-04 2.44 13.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.051 sec * total energy : -142.5351588 Eh change -0.3229083E-04 Eh gradient norm : 0.0020804 Eh/α predicted -0.2775640E-04 ( -14.04%) displ. norm : 0.0205356 α lambda -0.1257774E-04 maximum displ.: 0.0078039 α in ANC's #1, #7, #15, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.2430284 -0.144243E+03 0.391E-03 2.44 0.0 T 2 -144.2430284 0.831863E-07 0.544E-03 2.44 1.7 T 3 -144.2430285 -0.147024E-06 0.192E-03 2.44 4.9 T 4 -144.2430285 0.107937E-07 0.134E-03 2.44 7.0 T 5 -144.2430285 -0.226270E-07 0.460E-04 2.44 20.4 T 6 -144.2430285 -0.221235E-08 0.211E-04 2.44 44.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.046 sec * total energy : -142.5351690 Eh change -0.1024077E-04 Eh gradient norm : 0.0012184 Eh/α predicted -0.6292008E-05 ( -38.56%) displ. norm : 0.1059512 α lambda -0.2384424E-04 maximum displ.: 0.0458521 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.2416886 -0.144242E+03 0.140E-02 2.44 0.0 T 2 -144.2416877 0.982453E-06 0.199E-02 2.44 1.0 T 3 -144.2416894 -0.173410E-05 0.695E-03 2.44 1.3 T 4 -144.2416893 0.100128E-06 0.294E-03 2.44 3.2 T 5 -144.2416895 -0.207639E-06 0.239E-03 2.44 3.9 T 6 -144.2416895 -0.227880E-07 0.449E-04 2.44 20.8 T 7 -144.2416895 -0.318857E-08 0.399E-04 2.44 23.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.049 sec * total energy : -142.5351850 Eh change -0.1599135E-04 Eh gradient norm : 0.0016265 Eh/α predicted -0.1200766E-04 ( -24.91%) displ. norm : 0.0562415 α lambda -0.7743391E-05 maximum displ.: 0.0244384 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.2421040 -0.144242E+03 0.654E-03 2.44 0.0 T 2 -144.2421040 0.161070E-07 0.434E-03 2.44 2.2 T 3 -144.2421038 0.222473E-06 0.604E-03 2.44 1.6 T 4 -144.2421040 -0.241343E-06 0.136E-03 2.44 6.9 T 5 -144.2421041 -0.747429E-07 0.367E-04 2.44 25.5 T 6 -144.2421041 -0.507455E-08 0.218E-04 2.44 43.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.047 sec * total energy : -142.5351946 Eh change -0.9655327E-05 Eh gradient norm : 0.0010432 Eh/α predicted -0.3886517E-05 ( -59.75%) displ. norm : 0.1480378 α lambda -0.1654560E-04 maximum displ.: 0.0707099 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.2429168 -0.144243E+03 0.171E-02 2.44 0.0 T 2 -144.2429167 0.769409E-07 0.124E-02 2.44 1.0 T 3 -144.2429162 0.524396E-06 0.145E-02 2.44 1.0 T 4 -144.2429169 -0.742323E-06 0.295E-03 2.44 3.2 T 5 -144.2429171 -0.199236E-06 0.842E-04 2.44 11.1 T 6 -144.2429172 -0.113440E-07 0.419E-04 2.44 22.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.047 sec * total energy : -142.5352105 Eh change -0.1583562E-04 Eh gradient norm : 0.0006873 Eh/α predicted -0.8353697E-05 ( -47.25%) displ. norm : 0.1227165 α lambda -0.8047006E-05 maximum displ.: 0.0620766 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.2429699 -0.144243E+03 0.133E-02 2.45 0.0 T 2 -144.2429698 0.124998E-06 0.868E-03 2.45 1.1 T 3 -144.2429685 0.126954E-05 0.125E-02 2.45 1.0 T 4 -144.2429699 -0.135828E-05 0.227E-03 2.45 4.1 T 5 -144.2429701 -0.234378E-06 0.485E-04 2.45 19.3 T 6 -144.2429701 -0.505551E-08 0.468E-04 2.45 20.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.051 sec * total energy : -142.5352195 Eh change -0.9006334E-05 Eh gradient norm : 0.0007428 Eh/α predicted -0.4051414E-05 ( -55.02%) displ. norm : 0.1246029 α lambda -0.7843266E-05 maximum displ.: 0.0670393 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.2429257 -0.144243E+03 0.138E-02 2.45 0.0 T 2 -144.2429256 0.103412E-06 0.103E-02 2.45 1.0 T 3 -144.2429253 0.305162E-06 0.115E-02 2.45 1.0 T 4 -144.2429258 -0.513244E-06 0.184E-03 2.45 5.1 T 5 -144.2429258 -0.706442E-07 0.732E-04 2.45 12.8 T 6 -144.2429259 -0.793062E-08 0.373E-04 2.45 25.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.051 sec * total energy : -142.5352288 Eh change -0.9343818E-05 Eh gradient norm : 0.0005218 Eh/α predicted -0.3949744E-05 ( -57.73%) displ. norm : 0.1294852 α lambda -0.8631607E-05 maximum displ.: 0.0726514 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.2428407 -0.144243E+03 0.147E-02 2.45 0.0 T 2 -144.2428405 0.161781E-06 0.120E-02 2.45 1.0 T 3 -144.2428404 0.452931E-07 0.113E-02 2.45 1.0 T 4 -144.2428408 -0.338704E-06 0.261E-03 2.45 3.6 T 5 -144.2428409 -0.139632E-06 0.917E-04 2.45 10.2 T 6 -144.2428409 -0.124641E-07 0.417E-04 2.45 22.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.050 sec * total energy : -142.5352386 Eh change -0.9747748E-05 Eh gradient norm : 0.0004274 Eh/α predicted -0.4348678E-05 ( -55.39%) displ. norm : 0.1433777 α lambda -0.8612296E-05 maximum displ.: 0.0801536 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.2426044 -0.144243E+03 0.166E-02 2.45 0.0 T 2 -144.2426044 0.610757E-08 0.114E-02 2.45 1.0 T 3 -144.2426038 0.625248E-06 0.146E-02 2.45 1.0 T 4 -144.2426046 -0.791166E-06 0.222E-03 2.45 4.2 T 5 -144.2426047 -0.715140E-07 0.989E-04 2.45 9.5 T 6 -144.2426047 -0.362556E-08 0.474E-04 2.45 19.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.049 sec * total energy : -142.5352484 Eh change -0.9799009E-05 Eh gradient norm : 0.0005945 Eh/α predicted -0.4348425E-05 ( -55.62%) displ. norm : 0.1619423 α lambda -0.8913022E-05 maximum displ.: 0.0915121 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.2424905 -0.144242E+03 0.187E-02 2.45 0.0 T 2 -144.2424905 0.108660E-07 0.120E-02 2.45 1.0 T 3 -144.2424891 0.136111E-05 0.171E-02 2.45 1.0 T 4 -144.2424906 -0.147015E-05 0.215E-03 2.45 4.3 T 5 -144.2424907 -0.125750E-06 0.743E-04 2.45 12.6 T 6 -144.2424907 -0.173848E-07 0.551E-04 2.45 17.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -142.5352589 Eh change -0.1056439E-04 Eh gradient norm : 0.0007232 Eh/α predicted -0.4509870E-05 ( -57.31%) displ. norm : 0.2038043 α lambda -0.1144234E-04 maximum displ.: 0.1143491 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.2424518 -0.144242E+03 0.235E-02 2.45 0.0 T 2 -144.2424518 -0.397952E-08 0.152E-02 2.45 1.0 T 3 -144.2424496 0.218729E-05 0.230E-02 2.45 1.0 T 4 -144.2424519 -0.236662E-05 0.205E-03 2.45 4.6 T 5 -144.2424521 -0.156554E-06 0.124E-03 2.45 7.6 T 6 -144.2424521 -0.178994E-07 0.521E-04 2.45 18.0 T 7 -144.2424521 -0.219006E-08 0.408E-04 2.45 22.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -142.5352724 Eh change -0.1341759E-04 Eh gradient norm : 0.0006795 Eh/α predicted -0.5829097E-05 ( -56.56%) displ. norm : 0.2260282 α lambda -0.1243341E-04 maximum displ.: 0.1270616 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.2424847 -0.144242E+03 0.258E-02 2.45 0.0 T 2 -144.2424847 0.528553E-07 0.169E-02 2.45 1.0 T 3 -144.2424821 0.257816E-05 0.248E-02 2.45 1.0 T 4 -144.2424849 -0.279450E-05 0.237E-03 2.45 4.0 T 5 -144.2424852 -0.266420E-06 0.179E-03 2.45 5.2 T 6 -144.2424852 -0.316880E-07 0.574E-04 2.45 16.3 T 7 -144.2424852 -0.364810E-08 0.493E-04 2.45 19.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.047 sec * total energy : -142.5352857 Eh change -0.1328979E-04 Eh gradient norm : 0.0006041 Eh/α predicted -0.6361198E-05 ( -52.13%) displ. norm : 0.1569030 α lambda -0.8546242E-05 maximum displ.: 0.0874696 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.2426249 -0.144243E+03 0.178E-02 2.46 0.0 T 2 -144.2426248 0.103835E-06 0.138E-02 2.46 1.0 T 3 -144.2426244 0.393285E-06 0.155E-02 2.46 1.0 T 4 -144.2426251 -0.723896E-06 0.181E-03 2.46 5.2 T 5 -144.2426252 -0.118972E-06 0.907E-04 2.46 10.3 T 6 -144.2426252 -0.921881E-08 0.482E-04 2.46 19.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.049 sec * total energy : -142.5352951 Eh change -0.9398775E-05 Eh gradient norm : 0.0003971 Eh/α predicted -0.4324152E-05 ( -53.99%) displ. norm : 0.1305944 α lambda -0.7451145E-05 maximum displ.: 0.0702109 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.2428072 -0.144243E+03 0.142E-02 2.46 0.0 T 2 -144.2428072 -0.195701E-07 0.978E-03 2.46 1.0 T 3 -144.2428067 0.552588E-06 0.133E-02 2.46 1.0 T 4 -144.2428074 -0.687953E-06 0.177E-03 2.46 5.3 T 5 -144.2428074 -0.508620E-07 0.843E-04 2.46 11.1 T 6 -144.2428074 -0.438536E-08 0.543E-04 2.46 17.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.050 sec * total energy : -142.5353032 Eh change -0.8194364E-05 Eh gradient norm : 0.0004285 Eh/α predicted -0.3757676E-05 ( -54.14%) displ. norm : 0.1298645 α lambda -0.6803941E-05 maximum displ.: 0.0679964 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.2427488 -0.144243E+03 0.156E-02 2.46 0.0 T 2 -144.2427486 0.256882E-06 0.140E-02 2.46 1.0 T 3 -144.2427488 -0.207223E-06 0.109E-02 2.46 1.0 T 4 -144.2427490 -0.179656E-06 0.330E-03 2.46 2.8 T 5 -144.2427491 -0.128240E-06 0.109E-03 2.46 8.6 T 6 -144.2427491 -0.106348E-07 0.354E-04 2.46 26.5 T 7 -144.2427491 -0.126701E-08 0.306E-04 2.46 30.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.046 sec * total energy : -142.5353106 Eh change -0.7352123E-05 Eh gradient norm : 0.0004206 Eh/α predicted -0.3432052E-05 ( -53.32%) displ. norm : 0.1202409 α lambda -0.6046980E-05 maximum displ.: 0.0594882 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.2428262 -0.144243E+03 0.147E-02 2.46 0.0 T 2 -144.2428257 0.468024E-06 0.142E-02 2.46 1.0 T 3 -144.2428262 -0.516547E-06 0.976E-03 2.46 1.0 T 4 -144.2428262 -0.406429E-07 0.302E-03 2.46 3.1 T 5 -144.2428265 -0.231420E-06 0.707E-04 2.46 13.3 T 6 -144.2428265 -0.258751E-09 0.480E-04 2.46 19.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.048 sec * total energy : -142.5353165 Eh change -0.5895095E-05 Eh gradient norm : 0.0003834 Eh/α predicted -0.3045617E-05 ( -48.34%) displ. norm : 0.0709218 α lambda -0.3232631E-05 maximum displ.: 0.0345112 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.2428313 -0.144243E+03 0.101E-02 2.46 0.0 T 2 -144.2428310 0.303033E-06 0.109E-02 2.45 1.0 T 3 -144.2428315 -0.459459E-06 0.595E-03 2.45 1.6 T 4 -144.2428314 0.121607E-06 0.277E-03 2.46 3.4 T 5 -144.2428316 -0.196164E-06 0.600E-04 2.45 15.6 T 6 -144.2428316 -0.227374E-10 0.328E-04 2.45 28.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.047 sec * total energy : -142.5353196 Eh change -0.3096123E-05 Eh gradient norm : 0.0003009 Eh/α predicted -0.1622961E-05 ( -47.58%) displ. norm : 0.0731895 α lambda 0.7871712E-06 maximum displ.: 0.0356810 α in ANC's #1, #8, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 39 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0151483 Eh -9.5057 kcal/mol total RMSD : 0.5321812 a0 0.2816 Å total power (kW/mol): -1.0197904 (step) -5.0192 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.924 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.440 sec ( 5.548%) ANC generation ... 0 min, 0.048 sec ( 0.611%) coordinate transformation ... 0 min, 0.004 sec ( 0.047%) single point calculation ... 0 min, 7.397 sec ( 93.346%) optimization log ... 0 min, 0.015 sec ( 0.190%) hessian update ... 0 min, 0.004 sec ( 0.053%) rational function ... 0 min, 0.010 sec ( 0.126%) ================ final structure: ================ 114 xtb: 6.5.1 (b24c23e) N -2.57990301082697 -3.64482222388123 2.68813366011483 C -1.80179688670238 -4.65537545516724 1.98737321193358 C -2.26797243284394 -6.06360194214752 2.35417791804069 N -3.69453843938321 -6.01932365374543 2.66492172053831 C -4.49244662877806 -5.86444250371490 1.45481010058237 C -5.87618244425539 -5.34645945530578 1.83893481825502 N -5.82913660328077 -4.48747521941463 3.01914890205420 Mo -4.02049269101618 -4.34474931417617 3.89476258985142 N -3.26051396704238 -5.67442022574925 5.18521173107889 C -3.47507812528929 -7.06871360056094 4.83917080238639 C -4.10585966032895 -7.18094211522737 3.44734402144161 H -4.13213373275986 -7.56621722700420 5.56892342922032 H -2.53002799785896 -7.62654297714236 4.83365614960990 H -5.19540733212866 -7.16402722947308 3.52537197623028 H -3.80332121027121 -8.11785309110023 2.96011837907095 H -6.27413040879235 -4.80443360316180 0.97157364391520 H -6.54478101588613 -6.20374689838714 2.00990538277984 H -3.99510133999803 -5.13090227290444 0.81754741803008 H -4.57169894103878 -6.81060464719762 0.90252760732161 H -0.73481864142755 -4.57924636343553 2.23500504638482 H -1.88504559092707 -4.52100697524630 0.89952657615798 H -1.73686013844083 -6.39475027093516 3.24667145276597 H -2.05893204774518 -6.77043627199010 1.54065524363391 C -2.45599043014115 -2.32690771271646 2.05173622792890 C -1.00818273119646 -1.98903258978582 1.62513329573850 C 0.01980767060498 -1.93911811925516 2.75640099400305 C 1.42166817800935 -1.71806611562810 2.18731383822415 C 2.49652647948780 -1.68478266267766 3.25953460900835 Cl 2.72481152846143 -3.30276078157752 3.99885604400950 C -2.97447819309133 -1.26034525238152 3.02664054799046 C -3.10752842090051 0.13525318324210 2.41959511200970 C -4.05152455378883 0.10402382129210 1.22292591095953 C -3.56627821067227 -0.90960194274179 0.19314762887493 C -3.38957173059518 -2.29458120056192 0.81235052270779 C -7.19023139927305 -4.23343359776121 3.51093275518636 C -7.70771831202609 -5.45430187567536 4.33066836770991 C -6.89078728497157 -5.74135051452045 5.58684017678384 C -7.08145865055527 -7.16441694524093 6.11873398360060 C -8.49910520980921 -7.38847654030596 6.62216096494332 Cl -8.65729506034708 -9.02842906117180 7.35478711388871 C -7.25122063370119 -2.99354683077559 4.41984741085272 C -6.96277482031651 -1.70308156915712 3.65543438320959 C -7.99243386200070 -1.48965805104122 2.55181520392512 C -7.96547217897555 -2.68818238331145 1.61158818576618 C -8.23627428890406 -3.96987673781812 2.39511680173130 C -2.60815519539574 -5.46255117089262 6.48667884408684 C -3.72850520925647 -5.40688169363502 7.56313495344608 C -3.33495800676039 -4.92881402185656 8.95990929682249 C -4.54650988382159 -4.91869414459569 9.89349854776524 C -4.19209188825111 -4.45393036551982 11.29588209788719 Cl -3.08222157328823 -5.61532673391470 12.11360861042547 C -1.61078095067445 -6.57371016083800 6.88578116255234 C -0.33173130510540 -6.49940931018585 6.05700318196956 C 0.47253723678331 -5.24594660872615 6.42368818614769 C -0.42812970174675 -4.18277251159122 7.05373727183683 C -1.80902545988405 -4.13579740155832 6.39890330394173 H -0.67042257498254 -2.70022714256383 0.87107283308886 H -1.02154759753780 -1.01402312483492 1.14107099290903 H 0.00797271757577 -2.86460516336778 3.33266303867476 H -0.20734155544593 -1.11746151072951 3.43615518670076 H 1.66096297659138 -2.50205483504775 1.46571804855097 H 1.45484417875934 -0.76034095825420 1.66173634136412 H 2.23560068831203 -1.00920478570547 4.07371252023797 H 3.46492277884368 -1.40638891888867 2.84373723214119 H -3.97341857617178 -1.58684776676917 3.32542103189083 H -2.32192295259376 -1.22406443591914 3.90018374719913 H -2.13449943440304 0.51926467043941 2.11269751234458 H -3.49933830264238 0.81659821251474 3.17822803376930 H -4.11413547878150 1.09432061427809 0.76764190602441 H -5.05365948689360 -0.17166161028043 1.55716819394341 H -2.62445793005288 -0.56989891226830 -0.24106368089237 H -4.28864116410424 -0.97893710994848 -0.62395266117567 H -3.01100152793742 -2.96659717115532 0.03946091348883 H -4.36612238448418 -2.66639411570108 1.14482621569195 H -8.74491289672785 -5.26231652533647 4.60408222510784 H -7.70583873548583 -6.33831400891515 3.69012739319388 H -7.16884284859076 -5.04294309094285 6.37662320579074 H -5.82444244599692 -5.58825722874202 5.34656499101217 H -6.39206712958371 -7.33601496289367 6.94669780094768 H -6.86188193382962 -7.89715438861047 5.34024491198507 H -9.23017388291366 -7.34545723557478 5.81743587867427 H -8.76234091764109 -6.67724534881054 7.40400758374807 H -6.56255325743913 -3.12337470284398 5.25317608652373 H -8.25986319216900 -2.93468339838579 4.83346931447682 H -6.97383774274625 -0.84990878467561 4.33819482002118 H -5.97819962786484 -1.78062116407093 3.18630798463599 H -7.77293444281443 -0.57263139120853 2.00106447844268 H -8.98914062854712 -1.38490020245191 2.98676849584279 H -6.98968499448142 -2.73685501808455 1.12478671320393 H -8.72259250685547 -2.57470664114723 0.83258341835458 H -8.32288212807200 -4.81891276271183 1.71825141393941 H -9.20713673237212 -3.86363350070716 2.88414220152105 H -4.53162354893492 -4.76481681809476 7.18611481242338 H -4.13964470557420 -6.41452429520294 7.65427051431293 H -2.58491171584029 -5.59078927419055 9.39079451816810 H -2.91222274473473 -3.92446932672293 8.92310018481173 H -4.97967748691165 -5.91873893153655 9.94719767193276 H -5.31155073553886 -4.23877925188796 9.51098412433562 H -3.67204979245781 -3.49678614115795 11.28391710360471 H -5.07627308776440 -4.38859462548197 11.92875366089384 H -2.06836310023145 -7.55936056007581 6.81833351113002 H -1.34462412636256 -6.43573842964673 7.93226665624048 H -0.58305642094953 -6.46688085143097 4.99601482325195 H 0.27062426786723 -7.39487853170480 6.22187166044843 H 1.26817697645645 -5.49951259790138 7.12718037281893 H 0.95237219355895 -4.84443769792642 5.53054584603385 H 0.04551628214546 -3.20417019686048 6.95297086661765 H -0.53765340685583 -4.37582074613295 8.12148445007088 H -2.36323178167661 -3.33642374580697 6.88743458851855 H -1.68359594817350 -3.89302646601662 5.33439780849958 N -4.28853888276384 -2.53237680523046 5.49250506456931 H -4.95566738548002 -1.79677358839336 5.25624837730657 H -3.38610649709679 -2.06785405863006 5.60209500217540 H -4.55078834341144 -2.87390149975410 6.41954074108854 Bond Distances (Angstroems) --------------------------- N1-C2=1.4552 N1-Mo8=2.0053 N1-C24=1.4688 C2-N1=1.4552 C2-C3=1.5281 C2-H20=1.0980 C2-H21=1.0993 C3-C2=1.5281 C3-N4=1.4607 C3-H22=1.0901 C3-H23=1.0978 N4-C3=1.4607 N4-C5=1.4577 N4-Mo8=2.1031 N4-C11=1.4597 C5-N4=1.4577 C5-C6=1.5266 C5-H18=1.0916 C5-H19=1.0984 C6-C5=1.5266 C6-N7=1.4605 C6-H16=1.0975 C6-H17=1.1005 N7-C6=1.4605 N7-Mo8=2.0145 N7-C35=1.4693 Mo8-N1=2.0053 Mo8-N4=2.1031 Mo8-N7=2.0145 Mo8-N9=2.0027 Mo8-C11=2.8725 Mo8-N111=2.4309 N9-Mo8=2.0027 N9-C10=1.4525 N9-C46=1.4711 C10-N9=1.4525 C10-C11=1.5322 C10-H12=1.1008 C10-H13=1.0974 C11-N4=1.4597 C11-Mo8=2.8725 C11-C10=1.5322 C11-H14=1.0925 C11-H15=1.0985 H12-C10=1.1008 H13-C10=1.0974 H14-C11=1.0925 H15-C11=1.0985 H16-C6=1.0975 H17-C6=1.1005 H18-C5=1.0916 H19-C5=1.0984 H20-C2=1.0980 H21-C2=1.0993 H22-C3=1.0901 H23-C3=1.0978 C24-N1=1.4688 C24-C25=1.5467 C24-C30=1.5352 C24-C34=1.5520 C25-C24=1.5467 C25-C26=1.5294 C25-H57=1.0902 C25-H58=1.0886 C26-C25=1.5294 C26-C27=1.5290 C26-H59=1.0903 C26-H60=1.0903 C27-C26=1.5290 C27-C28=1.5186 C27-H61=1.0921 C27-H62=1.0930 C28-C27=1.5186 C28-Cl29=1.7935 C28-H63=1.0897 C28-H64=1.0900 Cl29-C28=1.7935 C30-C24=1.5352 C30-C31=1.5277 C30-H65=1.0926 C30-H66=1.0910 C31-C30=1.5277 C31-C32=1.5245 C31-H67=1.0902 C31-H68=1.0924 C32-C31=1.5245 C32-C33=1.5243 C32-H69=1.0917 C32-H70=1.0918 C33-C32=1.5243 C33-C34=1.5274 C33-H71=1.0913 C33-H72=1.0928 C34-C24=1.5520 C34-C33=1.5274 C34-H73=1.0919 C34-H74=1.0966 C35-N7=1.4693 C35-C36=1.5589 C35-C41=1.5386 C35-C45=1.5520 C36-C35=1.5589 C36-C37=1.5257 C36-H75=1.0897 C36-H76=1.0917 C37-C36=1.5257 C37-C38=1.5311 C37-H77=1.0903 C37-H78=1.1037 C38-C37=1.5311 C38-C39=1.5210 C38-H79=1.0910 C38-H80=1.0914 C39-C38=1.5210 C39-Cl40=1.8031 C39-H81=1.0881 C39-H82=1.0892 Cl40-C39=1.8031 C41-C35=1.5386 C41-C42=1.5274 C41-H83=1.0888 C41-H84=1.0917 C42-C41=1.5274 C42-C43=1.5244 C42-H85=1.0928 C42-H86=1.0934 C43-C42=1.5244 C43-C44=1.5236 C43-H87=1.0920 C43-H88=1.0925 C44-C43=1.5236 C44-C45=1.5264 C44-H89=1.0916 C44-H90=1.0922 C45-C35=1.5520 C45-C44=1.5264 C45-H91=1.0893 C45-H92=1.0922 C46-N9=1.4711 C46-C47=1.5547 C46-C52=1.5455 C46-C56=1.5513 C47-C46=1.5547 C47-C48=1.5279 C47-H93=1.0952 C47-H94=1.0921 C48-C47=1.5279 C48-C49=1.5296 C48-H95=1.0892 C48-H96=1.0903 C49-C48=1.5296 C49-C50=1.5193 C49-H97=1.0911 C49-H98=1.0927 C50-C49=1.5193 C50-Cl51=1.8026 C50-H99=1.0894 C50-H100=1.0893 Cl51-C50=1.8026 C52-C46=1.5455 C52-C53=1.5259 C52-H101=1.0888 C52-H102=1.0886 C53-C52=1.5259 C53-C54=1.5338 C53-H103=1.0908 C53-H104=1.0917 C54-C53=1.5338 C54-C55=1.5292 C54-H105=1.0919 C54-H106=1.0905 C55-C54=1.5292 C55-C56=1.5290 C55-H107=1.0919 C55-H108=1.0906 C56-C46=1.5513 C56-C55=1.5290 C56-H109=1.0885 C56-H110=1.0990 H57-C25=1.0902 H58-C25=1.0886 H59-C26=1.0903 H60-C26=1.0903 H61-C27=1.0921 H62-C27=1.0930 H63-C28=1.0897 H64-C28=1.0900 H65-C30=1.0926 H66-C30=1.0910 H67-C31=1.0902 H68-C31=1.0924 H69-C32=1.0917 H70-C32=1.0918 H71-C33=1.0913 H72-C33=1.0928 H73-C34=1.0919 H74-C34=1.0966 H75-C36=1.0897 H76-C36=1.0917 H77-C37=1.0903 H78-C37=1.1037 H79-C38=1.0910 H80-C38=1.0914 H81-C39=1.0881 H82-C39=1.0892 H83-C41=1.0888 H84-C41=1.0917 H85-C42=1.0928 H86-C42=1.0934 H87-C43=1.0920 H88-C43=1.0925 H89-C44=1.0916 H90-C44=1.0922 H91-C45=1.0893 H92-C45=1.0922 H93-C47=1.0952 H94-C47=1.0921 H95-C48=1.0892 H96-C48=1.0903 H97-C49=1.0911 H98-C49=1.0927 H99-C50=1.0894 H100-C50=1.0893 H101-C52=1.0888 H102-C52=1.0886 H103-C53=1.0908 H104-C53=1.0917 H105-C54=1.0919 H106-C54=1.0905 H107-C55=1.0919 H108-C55=1.0906 H109-C56=1.0885 H110-C56=1.0990 N111-Mo8=2.4309 N111-H112=1.0208 N111-H113=1.0209 N111-H114=1.0222 H112-N111=1.0208 H113-N111=1.0209 H114-N111=1.0222 C H Rav=1.0925 sigma=0.0034 Rmin=1.0881 Rmax=1.1037 66 C C Rav=1.5326 sigma=0.0108 Rmin=1.5186 Rmax=1.5589 33 N H Rav=1.0213 sigma=0.0006 Rmin=1.0208 Rmax=1.0222 3 N C Rav=1.4617 sigma=0.0062 Rmin=1.4525 Rmax=1.4711 9 Cl C Rav=1.7997 sigma=0.0044 Rmin=1.7935 Rmax=1.8031 3 Mo C Rav=2.8725 sigma=0.0000 Rmin=2.8725 Rmax=2.8725 1 Mo N Rav=2.1113 sigma=0.1641 Rmin=2.0027 Rmax=2.4309 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.56 C24-N1-C2=111.68 C24-N1-Mo8=129.38 C3-C2-N1=111.18 H20-C2-N1=111.27 H20-C2-C3=107.83 H21-C2-N1=110.56 H21-C2-C3=109.09 H21-C2-H20=106.76 N4-C3-C2=108.73 H22-C3-C2=109.14 H22-C3-N4=108.11 H23-C3-C2=110.94 H23-C3-N4=111.29 H23-C3-H22=108.56 C5-N4-C3=111.17 Mo8-N4-C3=107.45 Mo8-N4-C5=108.42 C11-N4-C3=111.41 C11-N4-C5=112.04 C11-N4-Mo8=106.05 C6-C5-N4=108.86 H18-C5-N4=107.86 H18-C5-C6=109.38 H19-C5-N4=111.43 H19-C5-C6=110.69 H19-C5-H18=108.55 N7-C6-C5=111.94 H16-C6-C5=107.30 H16-C6-N7=111.09 H17-C6-C5=108.99 H17-C6-N7=110.62 H17-C6-H16=106.69 Mo8-N7-C6=114.95 C35-N7-C6=110.02 C35-N7-Mo8=132.37 N4-Mo8-N1= 79.32 N7-Mo8-N1=114.09 N7-Mo8-N4= 80.13 N9-Mo8-N1=110.29 N9-Mo8-N4= 77.84 N9-Mo8-N7=125.01 C11-Mo8-N1=105.80 C11-Mo8-N4= 29.23 C11-Mo8-N7= 80.54 C11-Mo8-N9= 57.05 N111-Mo8-N1=102.38 N111-Mo8-N4=174.32 N111-Mo8-N7=103.86 N111-Mo8-N9= 96.51 N111-Mo8-C11=146.64 C10-N9-Mo8=115.33 C46-N9-Mo8=129.99 C46-N9-C10=114.49 C11-C10-N9=110.34 H12-C10-N9=111.35 H12-C10-C11=108.87 H13-C10-N9=111.22 H13-C10-C11=108.22 H13-C10-H12=106.72 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=359.45 C3-C2-N1-C24=198.19 H20-C2-N1-Mo8=239.23 H20-C2-N1-C24= 77.97 H21-C2-N1-Mo8=120.78 H21-C2-N1-C24=319.51 N4-C3-C2-N1= 30.40 N4-C3-C2-H20=152.63 N4-C3-C2-H21=268.22 H22-C3-C2-N1=272.68 H22-C3-C2-H20= 34.92 H22-C3-C2-H21=150.50 H23-C3-C2-N1=153.10 H23-C3-C2-H20=275.34 H23-C3-C2-H21= 30.92 C5-N4-C3-C2= 73.81 C5-N4-C3-H22=192.18 C5-N4-C3-H23=311.32 Mo8-N4-C3-C2=315.32 Mo8-N4-C3-H22= 73.69 Mo8-N4-C3-H23=192.83 C11-N4-C3-C2=199.56 C11-N4-C3-H22=317.93 C11-N4-C3-H23= 77.07 C6-C5-N4-C3=199.41 C6-C5-N4-Mo8=317.31 C6-C5-N4-C11= 74.01 H18-C5-N4-C3=318.00 H18-C5-N4-Mo8= 75.90 H18-C5-N4-C11=192.60 H19-C5-N4-C3= 77.05 H19-C5-N4-Mo8=194.95 H19-C5-N4-C11=311.65 N7-C6-C5-N4= 31.70 N7-C6-C5-H18=274.07 N7-C6-C5-H19=154.51 H16-C6-C5-N4=153.83 H16-C6-C5-H18= 36.20 H16-C6-C5-H19=276.63 H17-C6-C5-N4=269.00 H17-C6-C5-H18=151.38 H17-C6-C5-H19= 31.81 Mo8-N7-C6-C5=355.18 Mo8-N7-C6-H16=235.24 Mo8-N7-C6-H17=116.95 C35-N7-C6-C5=191.31 C35-N7-C6-H16= 71.38 C35-N7-C6-H17=313.08 N4-Mo8-N1-C2=340.85 N4-Mo8-N1-C24=138.13 N7-Mo8-N1-C2=266.84 N7-Mo8-N1-C24= 64.12 N9-Mo8-N1-C2= 53.50 N9-Mo8-N1-C24=210.78 C11-Mo8-N1-C2=353.37 C11-Mo8-N1-C24=150.64 N111-Mo8-N1-C2=155.32 N111-Mo8-N1-C24=312.60 N1-Mo8-N4-C3= 35.47 N1-Mo8-N4-C5=275.22 N1-Mo8-N4-C11=154.73 N7-Mo8-N4-C3=152.50 N7-Mo8-N4-C5= 32.25 N7-Mo8-N4-C11=271.75 N9-Mo8-N4-C3=281.79 N9-Mo8-N4-C5=161.54 N9-Mo8-N4-C11= 41.04 C11-Mo8-N4-C3=240.74 C11-Mo8-N4-C5=120.49 N111-Mo8-N4-C3=287.45 N111-Mo8-N4-C5=167.20 N111-Mo8-N4-C11= 46.71 N1-Mo8-N7-C6= 58.70 N1-Mo8-N7-C35=218.00 N4-Mo8-N7-C6=345.19 N4-Mo8-N7-C35=144.49 N9-Mo8-N7-C6=277.71 N9-Mo8-N7-C35= 77.01 C11-Mo8-N7-C6=315.53 C11-Mo8-N7-C35=114.83 N111-Mo8-N7-C6=169.33 N111-Mo8-N7-C35=328.63 C10-N9-Mo8-N1=259.85 C10-N9-Mo8-N4=333.48 C10-N9-Mo8-N7= 42.07 C10-N9-Mo8-C11=355.94 C10-N9-Mo8-N111=154.04 C46-N9-Mo8-N1= 85.26 C46-N9-Mo8-N4=158.89 C46-N9-Mo8-N7=227.48 C46-N9-Mo8-C11=181.35 C46-N9-Mo8-N111=339.45 C11-C10-N9-Mo8= 6.82 C11-C10-N9-C46=182.26 H12-C10-N9-Mo8=245.81 H12-C10-N9-C46= 61.26 H13-C10-N9-Mo8=126.93 H13-C10-N9-C46=302.37 CMA Distance (Angstroems) --------------------------- R(CMA): 1.5515 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 269 : : # shells 163 : : # electrons 264 : : 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 -144.2428316 -0.144243E+03 0.188E-04 2.45 0.0 T 2 -144.2428316 0.387956E-09 0.228E-04 2.45 41.1 T 3 -144.2428316 -0.141074E-08 0.134E-04 2.45 69.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0620538 -28.9000 ... ... ... ... 127 2.0000 -0.4125106 -11.2250 128 2.0000 -0.4098135 -11.1516 129 2.0000 -0.3758454 -10.2273 130 2.0000 -0.3679333 -10.0120 131 2.0000 -0.3512212 -9.5572 132 1.0000 -0.3183287 -8.6622 133 1.0000 -0.3149389 -8.5699 (HOMO) 134 -0.2247262 -6.1151 (LUMO) 135 -0.2082312 -5.6663 136 -0.1658520 -4.5131 137 -0.1657527 -4.5104 138 -0.1641517 -4.4668 ... ... ... 269 2.2590859 61.4729 ------------------------------------------------------------- HL-Gap 0.0902127 Eh 2.4548 eV Fermi-level -0.3023103 Eh -8.2263 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.1249 0.1095 -0.0428 total (au/Debye): 0.171 0.436 dE (eV) : 0.092 oscillator strength : 0.93999E-04 SCC (total) 0 d, 0 h, 0 min, 0.162 sec SCC setup ... 0 min, 0.002 sec ( 1.335%) Dispersion ... 0 min, 0.002 sec ( 1.081%) classical contributions ... 0 min, 0.000 sec ( 0.102%) integral evaluation ... 0 min, 0.010 sec ( 5.968%) iterations ... 0 min, 0.067 sec ( 41.303%) molecular gradient ... 0 min, 0.045 sec ( 27.727%) printout ... 0 min, 0.036 sec ( 22.452%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.535319592553 Eh :: :: total w/o Gsasa/hb -142.497445059459 Eh :: :: gradient norm 0.000300612737 Eh/a0 :: :: HOMO-LUMO gap 2.454811620073 eV :: ::.................................................:: :: SCC energy -144.242831561686 Eh :: :: -> isotropic ES 0.144294552008 Eh :: :: -> anisotropic ES 0.005585351401 Eh :: :: -> anisotropic XC 0.072947528821 Eh :: :: -> dispersion -0.150210349860 Eh :: :: -> Gsolv -0.092185759160 Eh :: :: -> Gelec -0.054311226066 Eh :: :: -> Gsasa -0.042398412966 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.697164744029 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999144 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00030 estimated CPU time 61.35 min estimated wall time 5.14 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 13.35 15.28 17.83 23.55 26.02 30.16 eigval : 30.77 38.35 40.53 49.33 57.14 64.69 eigval : 66.70 70.83 79.79 82.20 89.68 92.46 eigval : 97.07 110.30 114.28 117.25 130.87 133.67 eigval : 142.33 144.92 149.52 158.56 160.29 174.56 eigval : 176.03 192.86 196.37 202.55 205.32 208.85 eigval : 226.16 232.45 239.41 243.57 246.49 252.03 eigval : 259.68 262.26 272.29 278.99 286.45 289.44 eigval : 294.80 300.98 310.42 324.79 331.58 335.41 eigval : 342.99 348.13 352.83 364.55 372.92 375.70 eigval : 379.80 381.51 391.15 405.71 421.16 428.18 eigval : 438.10 441.80 444.10 456.42 460.66 476.05 eigval : 488.87 500.11 506.23 507.36 520.88 524.21 eigval : 526.98 539.46 549.77 577.04 585.42 597.29 eigval : 624.67 637.70 648.23 667.02 668.39 733.40 eigval : 765.73 778.01 781.60 783.34 797.62 798.83 eigval : 799.75 807.28 815.70 822.91 826.02 842.51 eigval : 843.51 860.55 866.26 875.26 879.36 884.17 eigval : 887.76 892.14 905.34 908.26 910.87 927.92 eigval : 937.85 942.93 946.42 954.36 959.25 964.24 eigval : 967.21 968.12 970.37 978.81 983.96 984.80 eigval : 989.26 994.85 997.47 1004.44 1013.55 1018.50 eigval : 1034.66 1045.17 1049.30 1050.36 1052.30 1055.06 eigval : 1056.93 1067.76 1071.67 1075.19 1077.87 1078.59 eigval : 1088.24 1089.92 1090.81 1094.06 1098.60 1101.38 eigval : 1105.55 1106.17 1108.98 1111.03 1112.14 1114.18 eigval : 1116.60 1119.59 1123.38 1136.21 1143.13 1144.90 eigval : 1146.40 1150.51 1151.50 1151.96 1159.90 1161.11 eigval : 1166.56 1167.23 1176.87 1178.54 1181.48 1193.85 eigval : 1203.59 1207.38 1209.07 1215.09 1222.75 1225.22 eigval : 1227.26 1230.81 1237.73 1238.73 1240.74 1243.57 eigval : 1246.83 1247.22 1248.10 1252.02 1252.91 1253.33 eigval : 1254.86 1256.94 1258.31 1261.54 1266.44 1269.86 eigval : 1272.28 1276.36 1278.93 1283.54 1286.17 1294.23 eigval : 1300.13 1303.43 1313.86 1326.21 1326.53 1328.62 eigval : 1330.35 1331.32 1332.99 1334.01 1335.76 1336.07 eigval : 1337.86 1339.36 1343.66 1344.25 1346.44 1347.59 eigval : 1348.88 1349.23 1349.96 1352.34 1357.01 1358.91 eigval : 1362.12 1364.96 1365.27 1367.85 1429.28 1430.87 eigval : 1433.91 1450.32 1455.13 1457.92 1459.22 1461.80 eigval : 1465.94 1467.28 1468.65 1470.72 1473.47 1476.20 eigval : 1478.22 1481.48 1482.08 1482.52 1483.79 1487.11 eigval : 1489.14 1491.18 1491.61 1494.84 1495.89 1498.59 eigval : 1502.37 1504.14 1505.73 1509.56 1522.33 1526.42 eigval : 1530.30 1535.64 1543.66 2815.46 2844.26 2846.30 eigval : 2854.97 2878.08 2893.85 2895.35 2897.46 2900.73 eigval : 2903.62 2908.47 2917.75 2927.63 2943.70 2956.98 eigval : 2960.99 2961.42 2961.83 2961.93 2962.53 2963.12 eigval : 2965.61 2966.89 2967.76 2969.17 2969.48 2970.71 eigval : 2971.75 2971.83 2975.16 2975.37 2975.87 2976.99 eigval : 2977.93 2978.65 2979.11 2982.04 2982.25 2982.40 eigval : 2983.03 2984.59 2984.80 2985.44 2987.29 2988.17 eigval : 2988.51 2988.74 2989.04 2989.28 2992.36 2993.22 eigval : 2996.29 2996.63 2997.18 2998.22 2999.93 3000.18 eigval : 3000.41 3001.37 3002.50 3004.05 3006.63 3009.94 eigval : 3013.12 3021.16 3028.27 3328.68 3349.72 3355.69 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0620536 -28.8999 ... ... ... ... 121 2.0000 -0.4223291 -11.4922 122 2.0000 -0.4220716 -11.4852 123 2.0000 -0.4215737 -11.4716 124 2.0000 -0.4200838 -11.4311 125 2.0000 -0.4190654 -11.4034 126 2.0000 -0.4175120 -11.3611 127 2.0000 -0.4125108 -11.2250 128 2.0000 -0.4098134 -11.1516 129 2.0000 -0.3758454 -10.2273 130 2.0000 -0.3679332 -10.0120 131 2.0000 -0.3512212 -9.5572 132 1.0000 -0.3183287 -8.6622 133 1.0000 -0.3149389 -8.5699 (HOMO) 134 -0.2247261 -6.1151 (LUMO) 135 -0.2082311 -5.6663 136 -0.1658516 -4.5131 137 -0.1657561 -4.5105 138 -0.1641511 -4.4668 139 -0.1636103 -4.4521 140 -0.0937709 -2.5516 141 -0.0473706 -1.2890 142 -0.0103147 -0.2807 143 -0.0077748 -0.2116 144 0.0024493 0.0666 ... ... ... 269 2.2590857 61.4729 ------------------------------------------------------------- HL-Gap 0.0902128 Eh 2.4548 eV Fermi-level -0.3023104 Eh -8.2263 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.261 26.762 7.683 2 6 C 3.860 0.014 20.306 6.409 3 6 C 3.913 -0.014 20.763 6.477 4 7 N 3.572 -0.056 22.316 7.016 5 6 C 3.898 -0.014 20.768 6.478 6 6 C 3.862 0.014 20.306 6.408 7 7 N 2.668 -0.269 26.960 7.711 8 42 Mo 4.915 0.248 380.581 40.124 9 7 N 2.674 -0.277 27.145 7.738 10 6 C 3.861 0.013 20.316 6.410 11 6 C 3.935 -0.014 20.761 6.475 12 1 H 0.923 0.044 2.393 2.419 13 1 H 0.924 0.046 2.374 2.410 14 1 H 0.924 0.086 1.916 2.165 15 1 H 0.923 0.058 2.223 2.331 16 1 H 0.924 0.050 2.315 2.380 17 1 H 0.923 0.033 2.547 2.496 18 1 H 0.924 0.084 1.937 2.176 19 1 H 0.923 0.057 2.235 2.338 20 1 H 0.923 0.055 2.255 2.348 21 1 H 0.923 0.037 2.488 2.467 22 1 H 0.925 0.084 1.940 2.178 23 1 H 0.924 0.057 2.235 2.338 24 6 C 3.863 0.078 19.237 6.237 25 6 C 3.806 -0.073 21.893 6.661 26 6 C 3.801 -0.062 21.683 6.630 27 6 C 3.827 -0.064 21.699 6.628 28 6 C 3.713 0.033 20.142 6.413 29 17 Cl 0.912 -0.242 106.791 15.810 30 6 C 3.815 -0.079 21.987 6.674 31 6 C 3.804 -0.060 21.658 6.625 32 6 C 3.805 -0.062 21.686 6.630 33 6 C 3.803 -0.058 21.616 6.619 34 6 C 3.808 -0.065 21.737 6.637 35 6 C 3.858 0.077 19.267 6.243 36 6 C 3.806 -0.077 21.972 6.673 37 6 C 3.800 -0.066 21.769 6.643 38 6 C 3.826 -0.064 21.698 6.628 39 6 C 3.713 0.029 20.215 6.424 40 17 Cl 0.911 -0.257 107.302 15.847 41 6 C 3.814 -0.079 22.001 6.676 42 6 C 3.806 -0.062 21.687 6.630 43 6 C 3.806 -0.057 21.599 6.616 44 6 C 3.805 -0.055 21.551 6.609 45 6 C 3.813 -0.068 21.792 6.644 46 6 C 3.855 0.077 19.270 6.243 47 6 C 3.806 -0.072 21.871 6.658 48 6 C 3.801 -0.064 21.737 6.638 49 6 C 3.824 -0.067 21.758 6.638 50 6 C 3.713 0.030 20.201 6.422 51 17 Cl 0.908 -0.254 107.211 15.841 52 6 C 3.809 -0.067 21.775 6.642 53 6 C 3.803 -0.052 21.504 6.602 54 6 C 3.803 -0.059 21.632 6.622 55 6 C 3.802 -0.057 21.594 6.616 56 6 C 3.809 -0.077 21.972 6.673 57 1 H 0.925 0.037 2.487 2.466 58 1 H 0.925 0.052 2.293 2.368 59 1 H 0.924 0.053 2.279 2.361 60 1 H 0.924 0.046 2.366 2.405 61 1 H 0.924 0.053 2.287 2.365 62 1 H 0.924 0.055 2.263 2.352 63 1 H 0.925 0.071 2.077 2.254 64 1 H 0.925 0.059 2.210 2.325 65 1 H 0.924 0.074 2.040 2.233 66 1 H 0.924 0.052 2.291 2.367 67 1 H 0.925 0.044 2.401 2.423 68 1 H 0.924 0.039 2.461 2.453 69 1 H 0.924 0.030 2.580 2.512 70 1 H 0.924 0.041 2.432 2.439 71 1 H 0.924 0.034 2.528 2.487 72 1 H 0.924 0.032 2.554 2.499 73 1 H 0.924 0.029 2.607 2.525 74 1 H 0.924 0.056 2.248 2.345 75 1 H 0.925 0.042 2.423 2.434 76 1 H 0.924 0.039 2.467 2.456 77 1 H 0.924 0.054 2.271 2.357 78 1 H 0.925 0.084 1.942 2.179 79 1 H 0.924 0.059 2.209 2.324 80 1 H 0.924 0.054 2.268 2.355 81 1 H 0.925 0.076 2.025 2.225 82 1 H 0.925 0.077 2.015 2.220 83 1 H 0.925 0.057 2.240 2.340 84 1 H 0.924 0.052 2.290 2.366 85 1 H 0.924 0.034 2.528 2.486 86 1 H 0.924 0.059 2.212 2.326 87 1 H 0.924 0.032 2.561 2.503 88 1 H 0.924 0.034 2.528 2.486 89 1 H 0.924 0.040 2.446 2.446 90 1 H 0.924 0.028 2.618 2.530 91 1 H 0.925 0.031 2.573 2.508 92 1 H 0.924 0.039 2.468 2.457 93 1 H 0.924 0.047 2.358 2.401 94 1 H 0.924 0.044 2.391 2.418 95 1 H 0.925 0.049 2.331 2.388 96 1 H 0.924 0.048 2.345 2.395 97 1 H 0.924 0.058 2.222 2.331 98 1 H 0.924 0.061 2.187 2.312 99 1 H 0.925 0.075 2.028 2.227 100 1 H 0.925 0.069 2.098 2.265 101 1 H 0.925 0.033 2.547 2.496 102 1 H 0.925 0.049 2.336 2.390 103 1 H 0.924 0.034 2.533 2.489 104 1 H 0.924 0.024 2.675 2.558 105 1 H 0.924 0.023 2.689 2.564 106 1 H 0.924 0.037 2.492 2.469 107 1 H 0.924 0.037 2.485 2.465 108 1 H 0.924 0.039 2.459 2.452 109 1 H 0.925 0.050 2.321 2.382 110 1 H 0.924 0.081 1.971 2.195 111 7 N 3.226 -0.318 28.153 7.881 112 1 H 0.860 0.213 1.042 1.599 113 1 H 0.860 0.213 1.042 1.599 114 1 H 0.859 0.205 1.080 1.628 Mol. C6AA /au·bohr⁶ : 118845.472006 Mol. C8AA /au·bohr⁸ : 3152310.297478 Mol. α(0) /au : 523.849928 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 3.228 -- 8 Mo 1.029 2 C 1.005 24 C 0.979 2 6 C 3.983 -- 1 N 1.005 3 C 0.982 20 H 0.949 21 H 0.948 3 6 C 3.964 -- 2 C 0.982 23 H 0.964 4 N 0.964 22 H 0.940 4 7 N 3.550 -- 11 C 0.967 5 C 0.965 3 C 0.964 8 Mo 0.525 5 6 C 3.965 -- 6 C 0.982 4 N 0.965 19 H 0.963 18 H 0.945 6 6 C 3.985 -- 7 N 1.003 5 C 0.982 16 H 0.951 17 H 0.948 7 7 N 3.244 -- 8 Mo 1.014 6 C 1.003 35 C 0.987 8 42 Mo 5.288 -- 1 N 1.029 7 N 1.014 9 N 0.986 4 N 0.525 111 N 0.443 9 7 N 3.198 -- 10 C 1.009 8 Mo 0.986 46 C 0.981 10 6 C 3.985 -- 9 N 1.009 11 C 0.981 12 H 0.949 13 H 0.948 11 6 C 3.967 -- 10 C 0.981 4 N 0.967 15 H 0.964 14 H 0.941 12 1 H 0.992 -- 10 C 0.949 13 1 H 0.992 -- 10 C 0.948 14 1 H 0.992 -- 11 C 0.941 15 1 H 0.995 -- 11 C 0.964 16 1 H 0.996 -- 6 C 0.951 17 1 H 0.996 -- 6 C 0.948 18 1 H 0.992 -- 5 C 0.945 19 1 H 0.995 -- 5 C 0.963 20 1 H 0.993 -- 2 C 0.949 21 1 H 0.993 -- 2 C 0.948 22 1 H 0.993 -- 3 C 0.940 23 1 H 0.996 -- 3 C 0.964 24 6 C 3.973 -- 1 N 0.979 30 C 0.973 25 C 0.972 34 C 0.957 25 6 C 3.989 -- 26 C 1.007 24 C 0.972 57 H 0.970 58 H 0.964 26 6 C 3.994 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.967 27 6 C 3.989 -- 28 C 1.017 26 C 1.005 61 H 0.974 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 0.978 -- 28 C 0.930 30 6 C 3.988 -- 31 C 1.006 24 C 0.973 66 H 0.955 65 H 0.908 31 6 C 3.995 -- 32 C 1.009 30 C 1.006 68 H 0.975 67 H 0.971 32 6 C 3.997 -- 31 C 1.009 33 C 1.009 69 H 0.977 70 H 0.974 33 6 C 3.996 -- 32 C 1.009 34 C 1.007 72 H 0.975 71 H 0.973 34 6 C 3.987 -- 33 C 1.007 73 H 0.969 24 C 0.957 74 H 0.949 35 6 C 3.973 -- 7 N 0.987 41 C 0.973 45 C 0.969 36 C 0.954 36 6 C 3.988 -- 37 C 1.009 75 H 0.972 76 H 0.965 35 C 0.954 37 6 C 3.985 -- 36 C 1.009 38 C 0.998 77 H 0.972 78 H 0.896 38 6 C 3.989 -- 39 C 1.014 37 C 0.998 80 H 0.973 79 H 0.971 39 6 C 3.911 -- 38 C 1.014 81 H 0.977 82 H 0.977 40 Cl 0.925 40 17 Cl 0.965 -- 39 C 0.925 41 6 C 3.993 -- 42 C 1.005 35 C 0.973 84 H 0.972 83 H 0.935 42 6 C 3.995 -- 43 C 1.008 41 C 1.005 85 H 0.975 86 H 0.938 43 6 C 3.997 -- 44 C 1.009 42 C 1.008 87 H 0.976 88 H 0.976 44 6 C 3.997 -- 43 C 1.009 45 C 1.008 90 H 0.976 89 H 0.969 45 6 C 3.990 -- 44 C 1.008 91 H 0.972 92 H 0.972 35 C 0.969 46 6 C 3.972 -- 9 N 0.981 52 C 0.976 56 C 0.967 47 C 0.957 47 6 C 3.983 -- 48 C 1.007 94 H 0.970 46 C 0.957 93 H 0.943 48 6 C 3.992 -- 47 C 1.007 49 C 1.004 96 H 0.971 95 H 0.969 49 6 C 3.989 -- 50 C 1.017 48 C 1.004 97 H 0.974 98 H 0.965 50 6 C 3.917 -- 49 C 1.017 100 H 0.979 99 H 0.977 51 Cl 0.925 51 17 Cl 0.969 -- 50 C 0.925 52 6 C 3.992 -- 53 C 1.008 46 C 0.976 101 H 0.970 102 H 0.965 53 6 C 3.997 -- 52 C 1.008 54 C 1.003 104 H 0.980 103 H 0.967 54 6 C 3.997 -- 55 C 1.007 53 C 1.003 105 H 0.981 106 H 0.978 55 6 C 3.995 -- 56 C 1.007 54 C 1.007 107 H 0.976 108 H 0.975 56 6 C 3.989 -- 55 C 1.007 46 C 0.967 109 H 0.956 110 H 0.920 57 1 H 0.998 -- 25 C 0.970 58 1 H 0.996 -- 25 C 0.964 59 1 H 0.997 -- 26 C 0.967 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.974 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 0.908 66 1 H 0.997 -- 30 C 0.955 67 1 H 0.996 -- 31 C 0.971 68 1 H 0.998 -- 31 C 0.975 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.974 71 1 H 0.998 -- 33 C 0.973 72 1 H 0.998 -- 33 C 0.975 73 1 H 0.999 -- 34 C 0.969 74 1 H 0.996 -- 34 C 0.949 75 1 H 0.997 -- 36 C 0.972 76 1 H 0.998 -- 36 C 0.965 77 1 H 0.997 -- 37 C 0.972 78 1 H 0.992 -- 37 C 0.896 79 1 H 0.996 -- 38 C 0.971 80 1 H 0.997 -- 38 C 0.973 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 0.935 84 1 H 0.996 -- 41 C 0.972 85 1 H 0.998 -- 42 C 0.975 86 1 H 0.996 -- 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 0.969 90 1 H 0.998 -- 44 C 0.976 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.996 -- 45 C 0.972 93 1 H 0.997 -- 47 C 0.943 94 1 H 0.998 -- 47 C 0.970 95 1 H 0.997 -- 48 C 0.969 96 1 H 0.998 -- 48 C 0.971 97 1 H 0.997 -- 49 C 0.974 98 1 H 0.996 -- 49 C 0.965 99 1 H 0.994 -- 50 C 0.977 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.970 102 1 H 0.997 -- 52 C 0.965 103 1 H 0.999 -- 53 C 0.967 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.998 -- 55 C 0.976 108 1 H 0.996 -- 55 C 0.975 109 1 H 0.997 -- 56 C 0.956 110 1 H 0.993 -- 56 C 0.920 111 7 N 3.342 -- 112 H 0.923 114 H 0.922 113 H 0.918 8 Mo 0.443 112 1 H 0.952 -- 111 N 0.923 113 1 H 0.953 -- 111 N 0.918 114 1 H 0.956 -- 111 N 0.922 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.218 -5.086 6.136 full: -8.016 -5.892 6.553 30.280 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 37.335 63.940 -21.053 -91.854 -8.276 -16.282 q+dip: 27.175 77.061 -16.266 -96.810 -25.861 -10.909 full: 26.333 76.493 -14.852 -95.707 -27.553 -11.480 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 774.2865215 center of mass at/Å : -3.7261692 -4.3624885 4.6666907 moments of inertia/u·Å² : 0.8087716E+04 0.1020106E+05 0.1454573E+05 rotational constants/cm⁻¹ : 0.2084350E-02 0.1652538E-02 0.1158940E-02 * 111 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4552431 2 6 C 3 6 C 1.5280601 3 6 C 4 7 N 1.4606893 4 7 N 5 6 C 1.4577435 5 6 C 6 6 C 1.5266249 6 6 C 7 7 N 1.4604701 1 7 N 8 42 Mo 2.0052807 4 7 N 8 42 Mo 2.1030822 (max) 7 7 N 8 42 Mo 2.0145132 8 42 Mo 9 7 N 2.0027112 9 7 N 10 6 C 1.4525276 4 7 N 11 6 C 1.4597012 10 6 C 11 6 C 1.5322085 10 6 C 12 1 H 1.1008047 10 6 C 13 1 H 1.0974170 11 6 C 14 1 H 1.0924691 11 6 C 15 1 H 1.0985084 6 6 C 16 1 H 1.0974836 6 6 C 17 1 H 1.1005439 5 6 C 18 1 H 1.0915757 5 6 C 19 1 H 1.0984170 2 6 C 20 1 H 1.0979799 2 6 C 21 1 H 1.0992706 3 6 C 22 1 H 1.0900846 3 6 C 23 1 H 1.0977851 1 7 N 24 6 C 1.4687597 25 6 C 26 6 C 1.5293864 26 6 C 27 6 C 1.5290316 27 6 C 28 6 C 1.5185802 28 6 C 29 17 Cl 1.7934782 24 6 C 30 6 C 1.5351951 30 6 C 31 6 C 1.5277113 31 6 C 32 6 C 1.5245070 32 6 C 33 6 C 1.5242523 33 6 C 34 6 C 1.5273524 7 7 N 35 6 C 1.4693427 36 6 C 37 6 C 1.5256937 37 6 C 38 6 C 1.5311385 38 6 C 39 6 C 1.5209746 39 6 C 40 17 Cl 1.8031112 35 6 C 41 6 C 1.5385594 41 6 C 42 6 C 1.5273602 42 6 C 43 6 C 1.5243763 43 6 C 44 6 C 1.5235533 44 6 C 45 6 C 1.5264310 9 7 N 46 6 C 1.4711484 47 6 C 48 6 C 1.5278767 48 6 C 49 6 C 1.5295587 49 6 C 50 6 C 1.5193082 50 6 C 51 17 Cl 1.8025901 52 6 C 53 6 C 1.5258971 53 6 C 54 6 C 1.5337780 54 6 C 55 6 C 1.5292163 55 6 C 56 6 C 1.5290153 25 6 C 57 1 H 1.0901775 25 6 C 58 1 H 1.0886407 26 6 C 59 1 H 1.0902956 26 6 C 60 1 H 1.0903130 27 6 C 61 1 H 1.0920627 27 6 C 62 1 H 1.0929639 28 6 C 63 1 H 1.0896668 28 6 C 64 1 H 1.0900377 30 6 C 65 1 H 1.0925913 30 6 C 66 1 H 1.0909732 31 6 C 67 1 H 1.0901544 31 6 C 68 1 H 1.0923691 32 6 C 69 1 H 1.0917379 32 6 C 70 1 H 1.0917852 33 6 C 71 1 H 1.0913126 33 6 C 72 1 H 1.0928260 34 6 C 73 1 H 1.0919155 34 6 C 74 1 H 1.0965566 36 6 C 75 1 H 1.0896726 36 6 C 76 1 H 1.0916840 37 6 C 77 1 H 1.0903418 37 6 C 78 1 H 1.1037487 38 6 C 79 1 H 1.0909770 38 6 C 80 1 H 1.0914044 39 6 C 81 1 H 1.0880693 39 6 C 82 1 H 1.0892324 41 6 C 83 1 H 1.0888319 41 6 C 84 1 H 1.0917454 42 6 C 85 1 H 1.0927892 42 6 C 86 1 H 1.0933803 43 6 C 87 1 H 1.0919911 43 6 C 88 1 H 1.0925123 44 6 C 89 1 H 1.0915611 44 6 C 90 1 H 1.0922255 45 6 C 91 1 H 1.0892704 45 6 C 92 1 H 1.0922489 47 6 C 93 1 H 1.0951670 47 6 C 94 1 H 1.0921013 48 6 C 95 1 H 1.0892396 48 6 C 96 1 H 1.0903066 49 6 C 97 1 H 1.0911497 49 6 C 98 1 H 1.0926524 50 6 C 99 1 H 1.0893632 50 6 C 100 1 H 1.0892988 52 6 C 101 1 H 1.0887780 52 6 C 102 1 H 1.0885806 53 6 C 103 1 H 1.0908341 53 6 C 104 1 H 1.0917322 54 6 C 105 1 H 1.0918973 54 6 C 106 1 H 1.0904836 55 6 C 107 1 H 1.0918595 55 6 C 108 1 H 1.0905720 56 6 C 109 1 H 1.0884879 56 6 C 110 1 H 1.0990189 111 7 N 112 1 H 1.0207791 (min) 111 7 N 113 1 H 1.0208701 111 7 N 114 1 H 1.0221591 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0924535 1.1037487 1.0880693 6 C 6 C 26 1.5275249 1.5385594 1.5185802 1 H 7 N 3 1.0212694 1.0221591 1.0207791 6 C 7 N 9 1.4617362 1.4711484 1.4525276 6 C 17 Cl 3 1.7997265 1.8031112 1.7934782 7 N 42 Mo 4 2.0313968 2.1030822 2.0027112 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 13.35 15.28 17.83 23.55 26.02 30.16 eigval : 30.77 38.35 40.53 49.33 57.14 64.69 eigval : 66.70 70.83 79.79 82.20 89.68 92.46 eigval : 97.07 110.30 114.28 117.25 130.87 133.67 eigval : 142.33 144.92 149.52 158.56 160.29 174.56 eigval : 176.03 192.86 196.37 202.55 205.32 208.85 eigval : 226.16 232.45 239.41 243.57 246.49 252.03 eigval : 259.68 262.26 272.29 278.99 286.45 289.44 eigval : 294.80 300.98 310.42 324.79 331.58 335.41 eigval : 342.99 348.13 352.83 364.55 372.92 375.70 eigval : 379.80 381.51 391.15 405.71 421.16 428.18 eigval : 438.10 441.80 444.10 456.42 460.66 476.05 eigval : 488.87 500.11 506.23 507.36 520.88 524.21 eigval : 526.98 539.46 549.77 577.04 585.42 597.29 eigval : 624.67 637.70 648.23 667.02 668.39 733.40 eigval : 765.73 778.01 781.60 783.34 797.62 798.83 eigval : 799.75 807.28 815.70 822.91 826.02 842.51 eigval : 843.51 860.55 866.26 875.26 879.36 884.17 eigval : 887.76 892.14 905.34 908.26 910.87 927.92 eigval : 937.85 942.93 946.42 954.36 959.25 964.24 eigval : 967.21 968.12 970.37 978.81 983.96 984.80 eigval : 989.26 994.85 997.47 1004.44 1013.55 1018.50 eigval : 1034.66 1045.17 1049.30 1050.36 1052.30 1055.06 eigval : 1056.93 1067.76 1071.67 1075.19 1077.87 1078.59 eigval : 1088.24 1089.92 1090.81 1094.06 1098.60 1101.38 eigval : 1105.55 1106.17 1108.98 1111.03 1112.14 1114.18 eigval : 1116.60 1119.59 1123.38 1136.21 1143.13 1144.90 eigval : 1146.40 1150.51 1151.50 1151.96 1159.90 1161.11 eigval : 1166.56 1167.23 1176.87 1178.54 1181.48 1193.85 eigval : 1203.59 1207.38 1209.07 1215.09 1222.75 1225.22 eigval : 1227.26 1230.81 1237.73 1238.73 1240.74 1243.57 eigval : 1246.83 1247.22 1248.10 1252.02 1252.91 1253.33 eigval : 1254.86 1256.94 1258.31 1261.54 1266.44 1269.86 eigval : 1272.28 1276.36 1278.93 1283.54 1286.17 1294.23 eigval : 1300.13 1303.43 1313.86 1326.21 1326.53 1328.62 eigval : 1330.35 1331.32 1332.99 1334.01 1335.76 1336.07 eigval : 1337.86 1339.36 1343.66 1344.25 1346.44 1347.59 eigval : 1348.88 1349.23 1349.96 1352.34 1357.01 1358.91 eigval : 1362.12 1364.96 1365.27 1367.85 1429.28 1430.87 eigval : 1433.91 1450.32 1455.13 1457.92 1459.22 1461.80 eigval : 1465.94 1467.28 1468.65 1470.72 1473.47 1476.20 eigval : 1478.22 1481.48 1482.08 1482.52 1483.79 1487.11 eigval : 1489.14 1491.18 1491.61 1494.84 1495.89 1498.59 eigval : 1502.37 1504.14 1505.73 1509.56 1522.33 1526.42 eigval : 1530.30 1535.64 1543.66 2815.46 2844.26 2846.30 eigval : 2854.97 2878.08 2893.85 2895.35 2897.46 2900.73 eigval : 2903.62 2908.47 2917.75 2927.63 2943.70 2956.98 eigval : 2960.99 2961.42 2961.83 2961.93 2962.53 2963.12 eigval : 2965.61 2966.89 2967.76 2969.17 2969.48 2970.71 eigval : 2971.75 2971.83 2975.16 2975.37 2975.87 2976.99 eigval : 2977.93 2978.65 2979.11 2982.04 2982.25 2982.40 eigval : 2983.03 2984.59 2984.80 2985.44 2987.29 2988.17 eigval : 2988.51 2988.74 2989.04 2989.28 2992.36 2993.22 eigval : 2996.29 2996.63 2997.18 2998.22 2999.93 3000.18 eigval : 3000.41 3001.37 3002.50 3004.05 3006.63 3009.94 eigval : 3013.12 3021.16 3028.27 3328.68 3349.72 3355.69 reduced masses (amu) 1: 19.45 2: 23.11 3: 20.81 4: 24.22 5: 20.98 6: 22.47 7: 29.78 8: 28.51 9: 20.53 10: 23.16 11: 16.66 12: 23.57 13: 17.70 14: 20.87 15: 18.22 16: 19.11 17: 14.60 18: 13.66 19: 13.30 20: 16.16 21: 10.43 22: 16.12 23: 17.94 24: 13.80 25: 18.94 26: 13.86 27: 13.23 28: 13.79 29: 16.64 30: 14.93 31: 13.50 32: 15.35 33: 11.97 34: 9.06 35: 11.08 36: 11.37 37: 16.84 38: 20.18 39: 9.11 40: 22.28 41: 13.23 42: 17.93 43: 10.91 44: 15.14 45: 12.39 46: 16.09 47: 16.25 48: 19.81 49: 11.78 50: 15.47 51: 16.44 52: 17.64 53: 6.35 54: 10.10 55: 10.17 56: 10.12 57: 13.84 58: 13.31 59: 16.19 60: 15.43 61: 15.11 62: 11.77 63: 14.45 64: 10.38 65: 12.07 66: 10.66 67: 9.39 68: 10.99 69: 8.57 70: 11.94 71: 9.45 72: 9.91 73: 12.20 74: 10.99 75: 9.89 76: 9.56 77: 9.31 78: 9.66 79: 9.16 80: 4.66 81: 9.72 82: 8.52 83: 5.56 84: 9.06 85: 9.98 86: 8.02 87: 8.85 88: 8.38 89: 8.09 90: 9.16 91: 8.57 92: 9.57 93: 9.31 94: 15.74 95: 15.74 96: 13.51 97: 8.93 98: 3.04 99: 3.44 100: 5.26 101: 6.62 102: 4.65 103: 8.20 104: 5.71 105: 5.51 106: 4.33 107: 4.49 108: 5.37 109: 4.95 110: 5.10 111: 5.23 112: 5.22 113: 6.08 114: 5.02 115: 5.55 116: 5.14 117: 8.17 118: 8.06 119: 8.36 120: 7.45 121: 6.88 122: 7.36 123: 6.78 124: 6.86 125: 7.09 126: 5.83 127: 7.64 128: 7.10 129: 7.39 130: 7.27 131: 6.21 132: 7.77 133: 7.11 134: 7.49 135: 8.30 136: 8.24 137: 8.20 138: 8.32 139: 7.77 140: 7.32 141: 6.60 142: 7.33 143: 8.50 144: 7.05 145: 5.60 146: 6.96 147: 7.11 148: 6.42 149: 5.72 150: 4.40 151: 6.35 152: 7.13 153: 7.52 154: 7.35 155: 6.23 156: 7.15 157: 5.62 158: 8.23 159: 6.79 160: 7.72 161: 6.73 162: 7.22 163: 7.73 164: 8.94 165: 7.77 166: 5.27 167: 6.66 168: 7.52 169: 6.75 170: 7.63 171: 7.24 172: 7.00 173: 5.43 174: 4.49 175: 6.72 176: 7.44 177: 4.19 178: 4.15 179: 7.57 180: 5.04 181: 5.76 182: 3.79 183: 4.65 184: 4.49 185: 4.29 186: 4.23 187: 3.29 188: 5.07 189: 3.88 190: 3.50 191: 3.57 192: 4.00 193: 4.45 194: 3.96 195: 4.19 196: 3.82 197: 3.85 198: 3.63 199: 3.66 200: 3.29 201: 2.90 202: 3.73 203: 3.30 204: 3.49 205: 2.83 206: 2.99 207: 3.13 208: 3.63 209: 3.41 210: 4.25 211: 3.87 212: 5.56 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273: 61.24 274:124.13 275: 28.98 276: 69.29 277: 27.89 278: 52.25 279: 25.86 280: 61.11 281: 7.41 282:116.15 283:111.44 284:136.11 285: 53.84 286: 83.59 287: 47.44 288: 68.79 289: 31.07 290: 43.89 291: 56.91 292: 0.74 293: 8.54 294: 28.61 295: 1.55 296: 63.82 297: 43.02 298: 38.10 299: 43.78 300: 43.85 301: 60.37 302: 43.26 303: 17.47 304: 17.45 305: 15.25 306: 1.12 307: 27.07 308: 94.82 309: 10.64 310: 29.30 311:194.01 312: 70.14 313: 11.76 314:136.65 315: 36.17 316: 19.35 317: 80.81 318: 12.55 319: 0.39 320: 63.69 321: 30.70 322: 2.72 323: 42.59 324: 70.48 325:120.81 326: 30.63 327: 95.16 328: 20.14 329: 1.43 330: 82.96 331: 86.88 332:166.78 333: 39.62 334: 87.00 335:174.64 336: 54.38 337: 41.24 338:118.37 339:109.05 340: 55.24 341: 56.97 342: 77.40 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: 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333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 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 336 : : # 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 13.35 -2.21754 ( 0.50%) -1.44780 ( 99.50%) -1.45169 2 15.28 -2.13745 ( 0.86%) -1.40775 ( 99.14%) -1.41405 3 17.83 -2.04586 ( 1.59%) -1.36193 ( 98.41%) -1.37282 4 23.55 -1.88137 ( 4.69%) -1.27962 ( 95.31%) -1.30783 5 26.02 -1.82232 ( 6.83%) -1.25006 ( 93.17%) -1.28915 6 30.16 -1.73481 ( 11.70%) -1.20624 ( 88.30%) -1.26807 7 30.77 -1.72306 ( 12.54%) -1.20036 ( 87.46%) -1.26592 8 38.35 -1.59280 ( 25.72%) -1.13509 ( 74.28%) -1.25281 9 40.53 -1.56025 ( 30.15%) -1.11876 ( 69.85%) -1.25187 10 49.33 -1.44426 ( 48.65%) -1.06054 ( 51.35%) -1.24722 11 57.14 -1.35764 ( 63.04%) -1.01699 ( 36.96%) -1.23174 12 64.69 -1.28468 ( 73.69%) -0.98025 ( 26.31%) -1.20460 13 66.70 -1.26667 ( 76.00%) -0.97117 ( 24.00%) -1.19575 14 70.83 -1.23138 ( 80.11%) -0.95336 ( 19.89%) -1.17608 15 79.79 -1.16156 ( 86.64%) -0.91807 ( 13.36%) -1.12904 16 82.20 -1.14416 ( 87.96%) -0.90926 ( 12.04%) -1.11588 17 89.68 -1.09331 ( 91.19%) -0.88347 ( 8.81%) -1.07482 18 92.46 -1.07556 ( 92.12%) -0.87445 ( 7.88%) -1.05971 19 97.07 -1.04721 ( 93.42%) -0.86002 ( 6.58%) -1.03490 20 110.30 -0.97307 ( 95.95%) -0.82218 ( 4.05%) -0.96696 21 114.28 -0.95256 ( 96.47%) -0.81167 ( 3.53%) -0.94758 22 117.25 -0.93773 ( 96.80%) -0.80406 ( 3.20%) -0.93345 23 130.87 -0.87455 ( 97.91%) -0.77152 ( 2.09%) -0.87240 24 133.67 -0.86242 ( 98.08%) -0.76524 ( 1.92%) -0.86055 25 142.33 -0.82655 ( 98.50%) -0.74663 ( 1.50%) -0.82535 26 144.92 -0.81630 ( 98.60%) -0.74130 ( 1.40%) -0.81525 27 149.52 -0.79855 ( 98.76%) -0.73204 ( 1.24%) -0.79772 28 158.56 -0.76532 ( 99.02%) -0.71465 ( 0.98%) -0.76482 29 160.29 -0.75918 ( 99.06%) -0.71143 ( 0.94%) -0.75874 30 174.56 -0.71133 ( 99.33%) -0.68617 ( 0.67%) -0.71116 31 176.03 -0.70663 ( 99.35%) -0.68368 ( 0.65%) -0.70648 32 192.86 -0.65598 ( 99.55%) -0.65664 ( 0.45%) -0.65598 33 196.37 -0.64605 ( 99.58%) -0.65130 ( 0.42%) -0.64607 34 202.55 -0.62904 ( 99.63%) -0.64212 ( 0.37%) -0.62909 35 205.32 -0.62160 ( 99.65%) -0.63809 ( 0.35%) -0.62166 36 208.85 -0.61231 ( 99.67%) -0.63304 ( 0.33%) -0.61238 37 226.16 -0.56923 ( 99.76%) -0.60945 ( 0.24%) -0.56933 38 232.45 -0.55454 ( 99.79%) -0.60132 ( 0.21%) -0.55464 39 239.41 -0.53884 ( 99.81%) -0.59259 ( 0.19%) -0.53894 40 243.57 -0.52970 ( 99.82%) -0.58748 ( 0.18%) -0.52981 41 246.49 -0.52342 ( 99.83%) -0.58396 ( 0.17%) -0.52353 42 252.03 -0.51172 ( 99.85%) -0.57737 ( 0.15%) -0.51182 43 259.68 -0.49611 ( 99.86%) -0.56852 ( 0.14%) -0.49621 44 262.26 -0.49096 ( 99.87%) -0.56558 ( 0.13%) -0.49106 45 272.29 -0.47155 ( 99.89%) -0.55446 ( 0.11%) -0.47165 46 278.99 -0.45911 ( 99.90%) -0.54726 ( 0.10%) -0.45920 47 286.45 -0.44569 ( 99.91%) -0.53945 ( 0.09%) -0.44578 48 289.44 -0.44044 ( 99.91%) -0.53637 ( 0.09%) -0.44052 49 294.80 -0.43119 ( 99.92%) -0.53093 ( 0.08%) -0.43127 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.147E+24 29839.769 180.365 187.647 ROT 0.837E+08 888.752 2.981 39.234 INT 0.123E+32 30728.521 183.346 226.881 TR 0.208E+29 1481.254 4.968 45.798 TOT 32209.7750 188.3138 272.6789 1140.8886 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.513295E-01 0.106173E+01 0.129559E+00 0.932168E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.603151727648 Eh :: ::.................................................:: :: total energy -142.535319592161 Eh :: :: zero point energy 1.010396873794 Eh :: :: G(RRHO) w/o ZPVE -0.078229009281 Eh :: :: G(RRHO) contrib. 0.932167864513 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.535319592161 Eh | | TOTAL ENTHALPY -141.473593174585 Eh | | TOTAL FREE ENERGY -141.603151727648 Eh | | GRADIENT NORM 0.000300018863 Eh/α | | HOMO-LUMO GAP 2.454815303833 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:29.318 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.401 sec * cpu-time: 0 d, 0 h, 6 min, 37.823 sec * ratio c/w: 11.238 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.837 sec * cpu-time: 0 d, 0 h, 0 min, 8.228 sec * ratio c/w: 9.836 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.107 sec * cpu-time: 0 d, 0 h, 1 min, 28.380 sec * ratio c/w: 10.901 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.116 sec * cpu-time: 0 d, 0 h, 4 min, 58.600 sec * ratio c/w: 11.434 speedup