----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:07.884 ------------------------------------------------- | 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 : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 251 : : # shells 145 : : # electrons 246 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -134.9779559 -0.134978E+03 0.624E-05 2.03 0.0 T 2 -134.9779559 0.307807E-10 0.646E-05 2.03 158.1 T 3 -134.9779559 -0.105445E-09 0.308E-05 2.03 330.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0628334 -28.9212 ... ... ... ... 118 2.0000 -0.4087219 -11.1219 119 2.0000 -0.4084697 -11.1150 120 2.0000 -0.3746800 -10.1956 121 2.0000 -0.3734185 -10.1612 122 2.0000 -0.3538994 -9.6301 123 1.0000 -0.3290999 -8.9553 124 1.0000 -0.3271927 -8.9034 (HOMO) 125 -0.2525035 -6.8710 (LUMO) 126 -0.2520436 -6.8585 127 -0.2505201 -6.8170 128 -0.2413316 -6.5670 129 -0.2405369 -6.5453 ... ... ... 251 1.9246643 52.3728 ------------------------------------------------------------- HL-Gap 0.0746891 Eh 2.0324 eV Fermi-level -0.3157038 Eh -8.5907 eV transition dipole moment (au) for excitation: 123 124 X Y Z 0.0668 -0.0210 0.0732 total (au/Debye): 0.101 0.257 dE (eV) : 0.052 oscillator strength : 0.18446E-04 SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.003 sec ( 2.428%) Dispersion ... 0 min, 0.002 sec ( 1.609%) classical contributions ... 0 min, 0.000 sec ( 0.356%) integral evaluation ... 0 min, 0.019 sec ( 15.514%) iterations ... 0 min, 0.033 sec ( 26.706%) molecular gradient ... 0 min, 0.038 sec ( 30.273%) printout ... 0 min, 0.029 sec ( 23.099%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.268794709529 Eh :: :: total w/o Gsasa/hb -133.225178996903 Eh :: :: gradient norm 0.071064107940 Eh/a0 :: :: HOMO-LUMO gap 2.032394093409 eV :: ::.................................................:: :: SCC energy -134.977955880764 Eh :: :: -> isotropic ES 0.140892480262 Eh :: :: -> anisotropic ES 0.003132923982 Eh :: :: -> anisotropic XC 0.077484221882 Eh :: :: -> dispersion -0.128486894671 Eh :: :: -> Gsolv -0.098312844497 Eh :: :: -> Gelec -0.054697131871 Eh :: :: -> Gsasa -0.048139592497 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.703654889126 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999678710 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9472826803279502E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010073 0.010081 0.010137 0.010205 0.010340 0.010376 0.010707 0.010789 0.010834 0.010900 Highest eigenvalues 1.887432 1.888195 1.889342 1.948133 1.948486 1.949328 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.9779559 -0.134978E+03 0.285E-05 2.03 0.0 T 2 -134.9779559 0.109424E-10 0.455E-05 2.03 224.2 T 3 -134.9779559 -0.280522E-10 0.130E-05 2.03 783.8 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.038 sec * total energy : -133.2687947 Eh change -0.9208634E-11 Eh gradient norm : 0.0710641 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3194741 α lambda -0.1454952E-01 maximum displ.: 0.0972286 α in ANC's #171, #177, #56, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -135.0635983 -0.135064E+03 0.191E-01 2.12 0.0 T 2 -135.0636061 -0.777705E-05 0.127E-01 2.24 1.0 T 3 -135.0636661 -0.599905E-04 0.132E-01 2.12 1.0 T 4 -135.0639161 -0.249960E-03 0.793E-02 2.15 1.0 T 5 -135.0640325 -0.116414E-03 0.125E-02 2.17 1.0 T 6 -135.0640330 -0.472148E-06 0.108E-02 2.17 1.0 T 7 -135.0640338 -0.823861E-06 0.672E-03 2.17 1.5 T 8 -135.0640343 -0.550243E-06 0.322E-03 2.17 3.2 T 9 -135.0640345 -0.174122E-06 0.326E-03 2.17 3.1 T 10 -135.0640346 -0.121281E-06 0.216E-03 2.17 4.7 T 11 -135.0640348 -0.217578E-06 0.125E-03 2.17 8.1 T 12 -135.0640349 -0.333208E-07 0.107E-03 2.17 9.6 T 13 -135.0640349 -0.777064E-08 0.440E-04 2.17 23.2 T 14 -135.0640349 -0.437566E-08 0.175E-04 2.17 58.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -133.2782603 Eh change -0.9465582E-02 Eh gradient norm : 0.0247162 Eh/α predicted -0.8018015E-02 ( -15.29%) displ. norm : 0.3496404 α lambda -0.3884786E-02 maximum displ.: 0.1172526 α in ANC's #22, #39, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -135.1049223 -0.135105E+03 0.127E-01 2.15 0.0 T 2 -135.1048855 0.367867E-04 0.175E-01 2.13 1.0 T 3 -135.1050231 -0.137567E-03 0.498E-02 2.15 1.0 T 4 -135.1050117 0.113680E-04 0.271E-02 2.15 1.0 T 5 -135.1050271 -0.153735E-04 0.107E-02 2.14 1.0 T 6 -135.1050310 -0.390327E-05 0.556E-03 2.14 1.8 T 7 -135.1050312 -0.157827E-06 0.339E-03 2.14 3.0 T 8 -135.1050314 -0.220506E-06 0.225E-03 2.14 4.5 T 9 -135.1050315 -0.136095E-06 0.184E-03 2.14 5.6 T 10 -135.1050316 -0.543052E-07 0.132E-03 2.14 7.7 T 11 -135.1050316 -0.412610E-07 0.915E-04 2.14 11.2 T 12 -135.1050316 -0.153998E-07 0.658E-04 2.14 15.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -133.2805182 Eh change -0.2257931E-02 Eh gradient norm : 0.0088539 Eh/α predicted -0.2188409E-02 ( -3.08%) displ. norm : 0.2297163 α lambda -0.8321384E-03 maximum displ.: 0.1050302 α in ANC's #22, #36, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -135.1089735 -0.135109E+03 0.506E-02 2.14 0.0 T 2 -135.1089729 0.574438E-06 0.525E-02 2.15 1.0 T 3 -135.1089817 -0.884050E-05 0.308E-02 2.15 1.0 T 4 -135.1089812 0.529242E-06 0.742E-03 2.14 1.4 T 5 -135.1089836 -0.243737E-05 0.514E-03 2.15 2.0 T 6 -135.1089840 -0.349388E-06 0.254E-03 2.15 4.0 T 7 -135.1089840 -0.323808E-07 0.161E-03 2.15 6.4 T 8 -135.1089841 -0.536297E-07 0.108E-03 2.15 9.4 T 9 -135.1089841 -0.165453E-07 0.827E-04 2.15 12.3 T 10 -135.1089841 -0.764166E-08 0.587E-04 2.15 17.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -133.2810795 Eh change -0.5613196E-03 Eh gradient norm : 0.0050420 Eh/α predicted -0.4380624E-03 ( -21.96%) displ. norm : 0.2614251 α lambda -0.4748421E-03 maximum displ.: 0.1229577 α in ANC's #22, #11, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -135.1057522 -0.135106E+03 0.671E-02 2.13 0.0 T 2 -135.1057338 0.183783E-04 0.906E-02 2.11 1.0 T 3 -135.1057710 -0.372220E-04 0.277E-02 2.12 1.0 T 4 -135.1057608 0.101855E-04 0.178E-02 2.13 1.0 T 5 -135.1057726 -0.117703E-04 0.430E-03 2.12 2.4 T 6 -135.1057727 -0.127254E-06 0.227E-03 2.12 4.5 T 7 -135.1057728 -0.656402E-07 0.116E-03 2.12 8.8 T 8 -135.1057728 -0.163480E-07 0.874E-04 2.12 11.7 T 9 -135.1057728 -0.159380E-07 0.727E-04 2.12 14.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.038 sec * total energy : -133.2814036 Eh change -0.3240195E-03 Eh gradient norm : 0.0035778 Eh/α predicted -0.2536548E-03 ( -21.72%) displ. norm : 0.2469203 α lambda -0.2631722E-03 maximum displ.: 0.1027306 α in ANC's #9, #22, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -135.1030802 -0.135103E+03 0.476E-02 2.12 0.0 T 2 -135.1030786 0.161421E-05 0.426E-02 2.11 1.0 T 3 -135.1030824 -0.381622E-05 0.310E-02 2.11 1.0 T 4 -135.1030814 0.103874E-05 0.837E-03 2.11 1.2 T 5 -135.1030844 -0.300985E-05 0.214E-03 2.11 4.8 T 6 -135.1030844 -0.546255E-07 0.110E-03 2.11 9.3 T 7 -135.1030844 -0.127428E-07 0.690E-04 2.11 14.8 T 8 -135.1030844 -0.653984E-08 0.497E-04 2.11 20.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -133.2815991 Eh change -0.1955871E-03 Eh gradient norm : 0.0033023 Eh/α predicted -0.1396092E-03 ( -28.62%) displ. norm : 0.2719545 α lambda -0.2275143E-03 maximum displ.: 0.1264106 α in ANC's #9, #11, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -135.1021109 -0.135102E+03 0.501E-02 2.11 0.0 T 2 -135.1021111 -0.192522E-06 0.340E-02 2.10 1.0 T 3 -135.1021060 0.510689E-05 0.432E-02 2.11 1.0 T 4 -135.1021115 -0.553279E-05 0.770E-03 2.11 1.3 T 5 -135.1021142 -0.267184E-05 0.200E-03 2.10 5.1 T 6 -135.1021142 -0.376797E-07 0.990E-04 2.10 10.3 T 7 -135.1021142 -0.722540E-08 0.613E-04 2.10 16.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.037 sec * total energy : -133.2817744 Eh change -0.1752925E-03 Eh gradient norm : 0.0031564 Eh/α predicted -0.1221707E-03 ( -30.30%) displ. norm : 0.3022237 α lambda -0.2132271E-03 maximum displ.: 0.1487424 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -135.1028452 -0.135103E+03 0.534E-02 2.11 0.0 T 2 -135.1028454 -0.233911E-06 0.349E-02 2.10 1.0 T 3 -135.1028317 0.137088E-04 0.512E-02 2.10 1.0 T 4 -135.1028463 -0.146026E-04 0.514E-03 2.10 2.0 T 5 -135.1028482 -0.182358E-05 0.193E-03 2.10 5.3 T 6 -135.1028483 -0.118504E-06 0.125E-03 2.10 8.1 T 7 -135.1028483 -0.711714E-08 0.840E-04 2.10 12.1 T 8 -135.1028483 -0.506142E-08 0.572E-04 2.10 17.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -133.2819450 Eh change -0.1706079E-03 Eh gradient norm : 0.0029467 Eh/α predicted -0.1163524E-03 ( -31.80%) displ. norm : 0.3647611 α lambda -0.2250812E-03 maximum displ.: 0.1821195 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -135.1042538 -0.135104E+03 0.605E-02 2.11 0.0 T 2 -135.1042533 0.510176E-06 0.408E-02 2.10 1.0 T 3 -135.1042386 0.146526E-04 0.568E-02 2.10 1.0 T 4 -135.1042553 -0.166465E-04 0.540E-03 2.10 1.9 T 5 -135.1042573 -0.205998E-05 0.225E-03 2.10 4.5 T 6 -135.1042575 -0.116771E-06 0.156E-03 2.10 6.5 T 7 -135.1042575 -0.982627E-08 0.877E-04 2.10 11.6 T 8 -135.1042575 -0.780170E-08 0.618E-04 2.10 16.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -133.2821287 Eh change -0.1836466E-03 Eh gradient norm : 0.0026716 Eh/α predicted -0.1275152E-03 ( -30.56%) displ. norm : 0.4370303 α lambda -0.2404285E-03 maximum displ.: 0.2175911 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -135.1054821 -0.135105E+03 0.676E-02 2.10 0.0 T 2 -135.1054819 0.200211E-06 0.434E-02 2.09 1.0 T 3 -135.1054573 0.245959E-04 0.646E-02 2.10 1.0 T 4 -135.1054830 -0.256640E-04 0.575E-03 2.10 1.8 T 5 -135.1054859 -0.291774E-05 0.194E-03 2.10 5.3 T 6 -135.1054860 -0.665523E-07 0.152E-03 2.10 6.7 T 7 -135.1054860 -0.886817E-08 0.843E-04 2.10 12.1 T 8 -135.1054860 -0.790953E-08 0.593E-04 2.10 17.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -133.2823223 Eh change -0.1936298E-03 Eh gradient norm : 0.0025333 Eh/α predicted -0.1431749E-03 ( -26.06%) displ. norm : 0.4625197 α lambda -0.2157291E-03 maximum displ.: 0.2276319 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -135.1060648 -0.135106E+03 0.673E-02 2.10 0.0 T 2 -135.1060653 -0.406444E-06 0.414E-02 2.09 1.0 T 3 -135.1060405 0.247699E-04 0.606E-02 2.10 1.0 T 4 -135.1060647 -0.242468E-04 0.662E-03 2.10 1.5 T 5 -135.1060682 -0.350461E-05 0.178E-03 2.09 5.7 T 6 -135.1060683 -0.439908E-07 0.112E-03 2.09 9.1 T 7 -135.1060683 -0.638025E-08 0.811E-04 2.09 12.6 T 8 -135.1060683 -0.536042E-08 0.455E-04 2.09 22.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -133.2824879 Eh change -0.1656115E-03 Eh gradient norm : 0.0024709 Eh/α predicted -0.1309398E-03 ( -20.94%) displ. norm : 0.4091223 α lambda -0.1486798E-03 maximum displ.: 0.1964960 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -135.1062905 -0.135106E+03 0.565E-02 2.09 0.0 T 2 -135.1062899 0.614823E-06 0.389E-02 2.08 1.0 T 3 -135.1062826 0.728314E-05 0.516E-02 2.09 1.0 T 4 -135.1062907 -0.814756E-05 0.737E-03 2.09 1.4 T 5 -135.1062934 -0.268989E-05 0.209E-03 2.09 4.9 T 6 -135.1062935 -0.680698E-07 0.101E-03 2.09 10.1 T 7 -135.1062935 0.161862E-08 0.721E-04 2.09 14.2 T 8 -135.1062935 -0.997917E-08 0.389E-04 2.09 26.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -133.2825974 Eh change -0.1094690E-03 Eh gradient norm : 0.0021486 Eh/α predicted -0.8678640E-04 ( -20.72%) displ. norm : 0.3027003 α lambda -0.8754170E-04 maximum displ.: 0.1367472 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -135.1065467 -0.135107E+03 0.396E-02 2.09 0.0 T 2 -135.1065452 0.150126E-05 0.332E-02 2.08 1.0 T 3 -135.1065462 -0.104093E-05 0.299E-02 2.09 1.0 T 4 -135.1065473 -0.103144E-05 0.666E-03 2.09 1.5 T 5 -135.1065489 -0.165866E-05 0.227E-03 2.09 4.5 T 6 -135.1065490 -0.532000E-07 0.824E-04 2.09 12.4 T 7 -135.1065490 -0.310135E-08 0.612E-04 2.09 16.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2826624 Eh change -0.6501819E-04 Eh gradient norm : 0.0016163 Eh/α predicted -0.4778172E-04 ( -26.51%) displ. norm : 0.3494187 α lambda -0.6213534E-04 maximum displ.: 0.1380530 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -135.1065475 -0.135107E+03 0.432E-02 2.09 0.0 T 2 -135.1065442 0.323209E-05 0.416E-02 2.08 1.0 T 3 -135.1065490 -0.476959E-05 0.288E-02 2.08 1.0 T 4 -135.1065488 0.241710E-06 0.830E-03 2.08 1.2 T 5 -135.1065511 -0.233446E-05 0.308E-03 2.08 3.3 T 6 -135.1065512 -0.770827E-07 0.989E-04 2.08 10.3 T 7 -135.1065512 -0.864128E-08 0.717E-04 2.08 14.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2827233 Eh change -0.6084991E-04 Eh gradient norm : 0.0015780 Eh/α predicted -0.3275432E-04 ( -46.17%) displ. norm : 0.1766364 α lambda -0.3745993E-04 maximum displ.: 0.0734057 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -135.1064891 -0.135106E+03 0.202E-02 2.08 0.0 T 2 -135.1064889 0.216301E-06 0.162E-02 2.08 1.0 T 3 -135.1064888 0.917486E-07 0.171E-02 2.08 1.0 T 4 -135.1064893 -0.441726E-06 0.354E-03 2.08 2.9 T 5 -135.1064898 -0.486990E-06 0.134E-03 2.08 7.6 T 6 -135.1064898 -0.127569E-07 0.473E-04 2.08 21.6 T 7 -135.1064898 -0.170354E-08 0.321E-04 2.08 31.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2827701 Eh change -0.4684184E-04 Eh gradient norm : 0.0014818 Eh/α predicted -0.1899153E-04 ( -59.46%) displ. norm : 0.3215272 α lambda -0.7077141E-04 maximum displ.: 0.1313546 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -135.1063739 -0.135106E+03 0.410E-02 2.08 0.0 T 2 -135.1063732 0.713653E-06 0.311E-02 2.07 1.0 T 3 -135.1063718 0.139416E-05 0.347E-02 2.08 1.0 T 4 -135.1063746 -0.273511E-05 0.679E-03 2.08 1.5 T 5 -135.1063754 -0.886165E-06 0.190E-03 2.07 5.4 T 6 -135.1063755 -0.206191E-07 0.727E-04 2.07 14.0 T 7 -135.1063755 -0.667575E-08 0.525E-04 2.08 19.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2828476 Eh change -0.7752197E-04 Eh gradient norm : 0.0016715 Eh/α predicted -0.3701317E-04 ( -52.25%) displ. norm : 0.3289600 α lambda -0.5269155E-04 maximum displ.: 0.1399145 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -135.1057672 -0.135106E+03 0.425E-02 2.07 0.0 T 2 -135.1057656 0.159437E-05 0.331E-02 2.07 1.0 T 3 -135.1057648 0.786980E-06 0.337E-02 2.07 1.0 T 4 -135.1057678 -0.296059E-05 0.724E-03 2.07 1.4 T 5 -135.1057691 -0.129229E-05 0.163E-03 2.07 6.3 T 6 -135.1057691 -0.215421E-07 0.745E-04 2.07 13.7 T 7 -135.1057691 -0.759104E-08 0.551E-04 2.07 18.5 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2829038 Eh change -0.5612528E-04 Eh gradient norm : 0.0018556 Eh/α predicted -0.2761421E-04 ( -50.80%) displ. norm : 0.3146035 α lambda -0.4684379E-04 maximum displ.: 0.1397737 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -135.1062971 -0.135106E+03 0.438E-02 2.07 0.0 T 2 -135.1062949 0.215408E-05 0.354E-02 2.06 1.0 T 3 -135.1062952 -0.280510E-06 0.322E-02 2.07 1.0 T 4 -135.1062980 -0.285135E-05 0.787E-03 2.07 1.3 T 5 -135.1062990 -0.920913E-06 0.135E-03 2.06 7.6 T 6 -135.1062990 -0.214426E-07 0.729E-04 2.06 14.0 T 7 -135.1062990 -0.132572E-07 0.537E-04 2.06 19.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2829486 Eh change -0.4487090E-04 Eh gradient norm : 0.0019643 Eh/α predicted -0.2445274E-04 ( -45.50%) displ. norm : 0.2510409 α lambda -0.4097557E-04 maximum displ.: 0.1200227 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -135.1070113 -0.135107E+03 0.352E-02 2.06 0.0 T 2 -135.1070096 0.176395E-05 0.302E-02 2.06 1.0 T 3 -135.1070108 -0.126391E-05 0.258E-02 2.06 1.0 T 4 -135.1070120 -0.119663E-05 0.695E-03 2.06 1.5 T 5 -135.1070132 -0.117424E-05 0.221E-03 2.06 4.6 T 6 -135.1070132 -0.377060E-07 0.620E-04 2.06 16.4 T 7 -135.1070132 -0.884216E-08 0.456E-04 2.06 22.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.038 sec * total energy : -133.2829899 Eh change -0.4130102E-04 Eh gradient norm : 0.0012907 Eh/α predicted -0.2106663E-04 ( -48.99%) displ. norm : 0.2302494 α lambda -0.3243379E-04 maximum displ.: 0.1139143 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -135.1063617 -0.135106E+03 0.322E-02 2.06 0.0 T 2 -135.1063602 0.147155E-05 0.296E-02 2.05 1.0 T 3 -135.1063621 -0.184870E-05 0.228E-02 2.06 1.0 T 4 -135.1063621 -0.591569E-08 0.616E-03 2.06 1.7 T 5 -135.1063633 -0.126820E-05 0.253E-03 2.06 4.0 T 6 -135.1063634 -0.467680E-07 0.577E-04 2.06 17.7 T 7 -135.1063634 -0.489604E-08 0.434E-04 2.06 23.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.038 sec * total energy : -133.2830254 Eh change -0.3547043E-04 Eh gradient norm : 0.0013526 Eh/α predicted -0.1660370E-04 ( -53.19%) displ. norm : 0.2564000 α lambda -0.3621035E-04 maximum displ.: 0.1315303 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.4650234 α energy gain -0.1423070E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9369484990680448E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010092 0.010109 0.010179 0.010269 0.010381 0.010400 0.010843 0.010890 0.010975 0.011047 Highest eigenvalues 1.968692 1.972442 1.973331 2.026121 2.028360 2.030535 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -135.1074076 -0.135107E+03 0.353E-02 2.05 0.0 T 2 -135.1074064 0.113799E-05 0.337E-02 2.05 1.0 T 3 -135.1074085 -0.203959E-05 0.236E-02 2.05 1.0 T 4 -135.1074087 -0.263695E-06 0.786E-03 2.05 1.3 T 5 -135.1074095 -0.748397E-06 0.293E-03 2.05 3.5 T 6 -135.1074096 -0.680145E-07 0.616E-04 2.05 16.6 T 7 -135.1074096 0.785207E-09 0.760E-04 2.05 13.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2830608 Eh change -0.3538113E-04 Eh gradient norm : 0.0015340 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0400564 α lambda -0.2394326E-05 maximum displ.: 0.0164575 α in ANC's #2, #45, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -135.1067826 -0.135107E+03 0.831E-03 2.05 0.0 T 2 -135.1067826 0.668109E-08 0.759E-03 2.06 1.3 T 3 -135.1067827 -0.170446E-06 0.578E-03 2.05 1.8 T 4 -135.1067827 0.348336E-07 0.161E-03 2.05 6.4 T 5 -135.1067828 -0.117465E-06 0.661E-04 2.05 15.4 T 6 -135.1067828 -0.563392E-08 0.311E-04 2.05 32.8 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.038 sec * total energy : -133.2830762 Eh change -0.1540066E-04 Eh gradient norm : 0.0006132 Eh/α predicted -0.7471197E-05 ( -51.49%) displ. norm : 0.0706367 α lambda -0.1289377E-04 maximum displ.: 0.0335173 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -135.1063934 -0.135106E+03 0.121E-02 2.05 0.0 T 2 -135.1063931 0.283701E-06 0.136E-02 2.05 1.0 T 3 -135.1063937 -0.539015E-06 0.677E-03 2.05 1.5 T 4 -135.1063937 -0.227080E-07 0.153E-03 2.05 6.7 T 5 -135.1063938 -0.667600E-07 0.788E-04 2.05 12.9 T 6 -135.1063938 -0.647279E-08 0.437E-04 2.05 23.4 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.038 sec * total energy : -133.2830887 Eh change -0.1255106E-04 Eh gradient norm : 0.0008247 Eh/α predicted -0.6466429E-05 ( -48.48%) displ. norm : 0.0714892 α lambda -0.8017710E-05 maximum displ.: 0.0384928 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -135.1064947 -0.135106E+03 0.106E-02 2.05 0.0 T 2 -135.1064946 0.522684E-07 0.793E-03 2.06 1.3 T 3 -135.1064947 -0.315148E-07 0.853E-03 2.05 1.2 T 4 -135.1064947 -0.455931E-07 0.230E-03 2.05 4.4 T 5 -135.1064950 -0.230113E-06 0.539E-04 2.05 18.9 T 6 -135.1064950 -0.668740E-08 0.303E-04 2.05 33.6 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.038 sec * total energy : -133.2830979 Eh change -0.9198022E-05 Eh gradient norm : 0.0007770 Eh/α predicted -0.4020761E-05 ( -56.29%) displ. norm : 0.1077625 α lambda -0.1056217E-04 maximum displ.: 0.0593940 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -135.1066323 -0.135107E+03 0.157E-02 2.05 0.0 T 2 -135.1066323 0.782294E-07 0.130E-02 2.05 1.0 T 3 -135.1066324 -0.120847E-06 0.114E-02 2.05 1.0 T 4 -135.1066325 -0.162954E-06 0.334E-03 2.05 3.1 T 5 -135.1066327 -0.160576E-06 0.105E-03 2.05 9.8 T 6 -135.1066327 -0.976186E-08 0.296E-04 2.05 34.5 T 7 -135.1066327 -0.134293E-09 0.274E-04 2.05 37.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831106 Eh change -0.1263736E-04 Eh gradient norm : 0.0006360 Eh/α predicted -0.5310095E-05 ( -57.98%) displ. norm : 0.1389812 α lambda -0.1212535E-04 maximum displ.: 0.0791350 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -135.1067975 -0.135107E+03 0.208E-02 2.05 0.0 T 2 -135.1067970 0.518920E-06 0.172E-02 2.06 1.0 T 3 -135.1067974 -0.433346E-06 0.150E-02 2.06 1.0 T 4 -135.1067977 -0.249528E-06 0.530E-03 2.06 1.9 T 5 -135.1067983 -0.579439E-06 0.113E-03 2.06 9.1 T 6 -135.1067983 -0.971539E-08 0.345E-04 2.06 29.6 T 7 -135.1067983 -0.846114E-09 0.306E-04 2.06 33.4 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831241 Eh change -0.1357028E-04 Eh gradient norm : 0.0006171 Eh/α predicted -0.6120514E-05 ( -54.90%) displ. norm : 0.1233951 α lambda -0.9292332E-05 maximum displ.: 0.0737063 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -135.1068099 -0.135107E+03 0.178E-02 2.05 0.0 T 2 -135.1068096 0.234677E-06 0.141E-02 2.05 1.0 T 3 -135.1068096 0.928017E-07 0.139E-02 2.05 1.0 T 4 -135.1068100 -0.471534E-06 0.311E-03 2.05 3.3 T 5 -135.1068102 -0.161507E-06 0.772E-04 2.05 13.2 T 6 -135.1068102 -0.499111E-08 0.300E-04 2.05 34.0 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831347 Eh change -0.1053025E-04 Eh gradient norm : 0.0006012 Eh/α predicted -0.4677817E-05 ( -55.58%) displ. norm : 0.1116209 α lambda -0.8306540E-05 maximum displ.: 0.0690985 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -135.1068377 -0.135107E+03 0.154E-02 2.05 0.0 T 2 -135.1068375 0.256686E-06 0.125E-02 2.06 1.0 T 3 -135.1068374 0.419430E-07 0.117E-02 2.05 1.0 T 4 -135.1068378 -0.403239E-06 0.320E-03 2.06 3.2 T 5 -135.1068379 -0.726035E-07 0.532E-04 2.06 19.2 T 6 -135.1068379 -0.177664E-08 0.275E-04 2.06 37.1 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831447 Eh change -0.1002748E-04 Eh gradient norm : 0.0004813 Eh/α predicted -0.4180705E-05 ( -58.31%) displ. norm : 0.1184888 α lambda -0.8990785E-05 maximum displ.: 0.0746817 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -135.1067750 -0.135107E+03 0.145E-02 2.05 0.0 T 2 -135.1067748 0.196827E-06 0.121E-02 2.05 1.0 T 3 -135.1067750 -0.170048E-06 0.110E-02 2.05 1.0 T 4 -135.1067750 -0.206079E-07 0.218E-03 2.05 4.7 T 5 -135.1067753 -0.287487E-06 0.859E-04 2.05 11.9 T 6 -135.1067753 -0.627608E-08 0.302E-04 2.05 33.8 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831560 Eh change -0.1130580E-04 Eh gradient norm : 0.0004657 Eh/α predicted -0.4525831E-05 ( -59.97%) displ. norm : 0.1448009 α lambda -0.1071134E-04 maximum displ.: 0.0914913 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -135.1067061 -0.135107E+03 0.157E-02 2.05 0.0 T 2 -135.1067059 0.211291E-06 0.132E-02 2.05 1.0 T 3 -135.1067062 -0.265920E-06 0.116E-02 2.05 1.0 T 4 -135.1067062 -0.197100E-07 0.262E-03 2.05 3.9 T 5 -135.1067066 -0.340019E-06 0.120E-03 2.05 8.5 T 6 -135.1067066 -0.111107E-07 0.317E-04 2.05 32.2 T 7 -135.1067066 -0.118979E-08 0.241E-04 2.05 42.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831695 Eh change -0.1349656E-04 Eh gradient norm : 0.0005355 Eh/α predicted -0.5407251E-05 ( -59.94%) displ. norm : 0.1787269 α lambda -0.1238360E-04 maximum displ.: 0.1128363 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -135.1066660 -0.135107E+03 0.175E-02 2.05 0.0 T 2 -135.1066658 0.261025E-06 0.147E-02 2.05 1.0 T 3 -135.1066662 -0.427313E-06 0.129E-02 2.05 1.0 T 4 -135.1066661 0.103501E-06 0.293E-03 2.05 3.5 T 5 -135.1066667 -0.554603E-06 0.121E-03 2.05 8.5 T 6 -135.1066667 -0.282976E-07 0.364E-04 2.05 28.1 T 7 -135.1066667 -0.355726E-09 0.253E-04 2.05 40.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.038 sec * total energy : -133.2831851 Eh change -0.1562439E-04 Eh gradient norm : 0.0005849 Eh/α predicted -0.6280126E-05 ( -59.81%) displ. norm : 0.2095030 α lambda -0.1367831E-04 maximum displ.: 0.1323588 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -135.1066904 -0.135107E+03 0.188E-02 2.05 0.0 T 2 -135.1066901 0.284594E-06 0.149E-02 2.04 1.0 T 3 -135.1066902 -0.816158E-07 0.145E-02 2.05 1.0 T 4 -135.1066905 -0.324297E-06 0.310E-03 2.05 3.3 T 5 -135.1066909 -0.374243E-06 0.126E-03 2.04 8.1 T 6 -135.1066909 -0.968592E-08 0.357E-04 2.04 28.6 T 7 -135.1066909 -0.108605E-08 0.263E-04 2.04 38.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.038 sec * total energy : -133.2832027 Eh change -0.1755371E-04 Eh gradient norm : 0.0005464 Eh/α predicted -0.6974334E-05 ( -60.27%) displ. norm : 0.2453546 α lambda -0.1543009E-04 maximum displ.: 0.1546840 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -135.1067534 -0.135107E+03 0.203E-02 2.04 0.0 T 2 -135.1067531 0.201904E-06 0.144E-02 2.04 1.0 T 3 -135.1067523 0.800558E-06 0.173E-02 2.04 1.0 T 4 -135.1067535 -0.110571E-05 0.324E-03 2.04 3.1 T 5 -135.1067538 -0.317611E-06 0.113E-03 2.04 9.0 T 6 -135.1067538 -0.849940E-08 0.366E-04 2.04 27.9 T 7 -135.1067538 -0.227374E-12 0.275E-04 2.04 37.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2832226 Eh change -0.1988111E-04 Eh gradient norm : 0.0004745 Eh/α predicted -0.7922761E-05 ( -60.15%) displ. norm : 0.2968205 α lambda -0.1745227E-04 maximum displ.: 0.1867754 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -135.1067772 -0.135107E+03 0.237E-02 2.04 0.0 T 2 -135.1067768 0.432111E-06 0.181E-02 2.04 1.0 T 3 -135.1067764 0.420272E-06 0.184E-02 2.04 1.0 T 4 -135.1067775 -0.112629E-05 0.448E-03 2.04 2.3 T 5 -135.1067777 -0.179344E-06 0.101E-03 2.04 10.1 T 6 -135.1067777 -0.103460E-07 0.392E-04 2.04 26.0 T 7 -135.1067777 0.234024E-09 0.297E-04 2.04 34.4 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.038 sec * total energy : -133.2832446 Eh change -0.2201482E-04 Eh gradient norm : 0.0005133 Eh/α predicted -0.9070674E-05 ( -58.80%) displ. norm : 0.3435723 α lambda -0.1794440E-04 maximum displ.: 0.2159192 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -135.1067793 -0.135107E+03 0.262E-02 2.04 0.0 T 2 -135.1067788 0.523086E-06 0.202E-02 2.04 1.0 T 3 -135.1067782 0.619161E-06 0.211E-02 2.04 1.0 T 4 -135.1067796 -0.148427E-05 0.469E-03 2.04 2.2 T 5 -135.1067798 -0.190759E-06 0.121E-03 2.04 8.4 T 6 -135.1067798 -0.128679E-07 0.425E-04 2.04 24.0 T 7 -135.1067798 -0.129745E-09 0.301E-04 2.04 33.9 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2832666 Eh change -0.2206638E-04 Eh gradient norm : 0.0005802 Eh/α predicted -0.9446201E-05 ( -57.19%) displ. norm : 0.3778994 α lambda -0.1719213E-04 maximum displ.: 0.2373982 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -135.1067473 -0.135107E+03 0.286E-02 2.04 0.0 T 2 -135.1067464 0.904789E-06 0.242E-02 2.03 1.0 T 3 -135.1067468 -0.380833E-06 0.202E-02 2.03 1.0 T 4 -135.1067478 -0.106482E-05 0.642E-03 2.04 1.6 T 5 -135.1067481 -0.235483E-06 0.142E-03 2.04 7.2 T 6 -135.1067481 -0.221548E-07 0.467E-04 2.04 21.8 T 7 -135.1067481 -0.186634E-08 0.329E-04 2.04 31.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2832873 Eh change -0.2065897E-04 Eh gradient norm : 0.0006314 Eh/α predicted -0.9146718E-05 ( -55.73%) displ. norm : 0.4038038 α lambda -0.1589233E-04 maximum displ.: 0.2534040 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -135.1067414 -0.135107E+03 0.299E-02 2.03 0.0 T 2 -135.1067404 0.946906E-06 0.253E-02 2.03 1.0 T 3 -135.1067407 -0.257266E-06 0.218E-02 2.03 1.0 T 4 -135.1067419 -0.123982E-05 0.539E-03 2.03 1.9 T 5 -135.1067421 -0.169029E-06 0.116E-03 2.03 8.8 T 6 -135.1067421 -0.149489E-07 0.467E-04 2.03 21.8 T 7 -135.1067421 -0.231077E-08 0.342E-04 2.03 29.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2833057 Eh change -0.1843350E-04 Eh gradient norm : 0.0005635 Eh/α predicted -0.8526580E-05 ( -53.74%) displ. norm : 0.4024758 α lambda -0.1331446E-04 maximum displ.: 0.2522431 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -135.1067660 -0.135107E+03 0.300E-02 2.03 0.0 T 2 -135.1067646 0.139510E-05 0.285E-02 2.03 1.0 T 3 -135.1067660 -0.139354E-05 0.196E-02 2.03 1.0 T 4 -135.1067667 -0.662294E-06 0.617E-03 2.03 1.7 T 5 -135.1067669 -0.241361E-06 0.123E-03 2.03 8.3 T 6 -135.1067669 -0.195583E-07 0.481E-04 2.03 21.2 T 7 -135.1067669 0.112368E-08 0.482E-04 2.03 21.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2833199 Eh change -0.1420963E-04 Eh gradient norm : 0.0004936 Eh/α predicted -0.7140389E-05 ( -49.75%) displ. norm : 0.2721305 α lambda -0.7741295E-05 maximum displ.: 0.1695752 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -135.1071190 -0.135107E+03 0.206E-02 2.03 0.0 T 2 -135.1071183 0.735452E-06 0.213E-02 2.03 1.0 T 3 -135.1071192 -0.930165E-06 0.128E-02 2.03 1.0 T 4 -135.1071194 -0.179341E-06 0.321E-03 2.03 3.2 T 5 -135.1071195 -0.121072E-06 0.115E-03 2.03 8.9 T 6 -135.1071195 -0.103640E-07 0.339E-04 2.03 30.1 T 7 -135.1071195 0.316049E-09 0.371E-04 2.03 27.5 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.038 sec * total energy : -133.2833276 Eh change -0.7657091E-05 Eh gradient norm : 0.0003364 Eh/α predicted -0.4000675E-05 ( -47.75%) displ. norm : 0.1138870 α lambda -0.3763178E-05 maximum displ.: 0.0678383 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -135.1073127 -0.135107E+03 0.112E-02 2.03 0.0 T 2 -135.1073123 0.438072E-06 0.150E-02 2.03 1.0 T 3 -135.1073130 -0.691719E-06 0.542E-03 2.03 1.9 T 4 -135.1073129 0.610417E-07 0.193E-03 2.03 5.3 T 5 -135.1073130 -0.921794E-07 0.886E-04 2.03 11.5 T 6 -135.1073130 -0.684005E-08 0.206E-04 2.03 49.6 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.038 sec * total energy : -133.2833314 Eh change -0.3844341E-05 Eh gradient norm : 0.0002849 Eh/α predicted -0.1895491E-05 ( -50.69%) displ. norm : 0.0544448 α lambda -0.2500881E-05 maximum displ.: 0.0243067 α in ANC's #2, #5, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0145367 Eh -9.1219 kcal/mol total RMSD : 0.6790727 a0 0.3593 Å total power (kW/mol): -0.9541550 (step) -8.6034 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.436 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.190 sec ( 4.290%) ANC generation ... 0 min, 0.011 sec ( 0.255%) coordinate transformation ... 0 min, 0.002 sec ( 0.054%) single point calculation ... 0 min, 4.153 sec ( 93.620%) optimization log ... 0 min, 0.062 sec ( 1.399%) hessian update ... 0 min, 0.002 sec ( 0.040%) rational function ... 0 min, 0.008 sec ( 0.178%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -3.78772754700845 -3.69382812750928 2.14679360167886 C -3.23763644352699 -4.52596825215013 1.09307571920367 C -2.66076607719524 -5.79362552103387 1.72091502230480 N -3.52789673440814 -6.22705646195386 2.82426743611747 C -4.72748169460633 -6.90871813235007 2.31986917606146 C -5.82799762916443 -6.81686579304635 3.37880239046113 N -5.79516194383953 -5.48380357459973 3.95601158454736 Mo -4.13920540393321 -4.48913944155837 3.86930423699575 N -2.65011664229690 -5.01781826453418 4.99101830632671 C -1.92199142482632 -6.22848635025466 4.66483924644446 C -2.79367788669509 -7.09202704006135 3.75610251297528 H -1.67926770746810 -6.81260279782900 5.55928853286057 H -0.97005265413478 -5.98455560609823 4.16550512110439 H -3.52416226323783 -7.61408511991239 4.37916183907674 H -2.19371621630709 -7.83481266027273 3.21652412422490 H -6.78897931091045 -7.02171580636126 2.89585612203173 H -5.68108167653733 -7.58290267721901 4.15523458175395 H -5.06431401792019 -6.37660472162020 1.42513017507141 H -4.50696996513265 -7.94971718546215 2.05417890472277 H -2.43566963055943 -4.01668064046527 0.54726527826979 H -4.01918580284361 -4.78323286965618 0.35917479121133 H -1.68044900934398 -5.55375194232146 2.14102170882865 H -2.54319101806325 -6.58983625790652 0.97556961886011 C -4.30716895183003 -2.02418885943893 0.33816389298803 C -3.96844144298055 -2.29838692260834 1.80738846824533 C -2.74251633710365 -1.44206302773755 2.25841281396018 C -1.43262097741679 -1.98595147207775 1.77970467779433 C -0.77626141063729 -2.95736805832816 2.53054805325874 C 0.42365258034431 -3.49180630934444 2.10087850564079 C 1.00124320834567 -3.06476740595448 0.90953543837201 C 2.31125169245385 -3.61917801979176 0.46000337813304 Cl 3.66746187305349 -2.61134751217690 1.13043599468388 C 0.35407926662438 -2.08385469989920 0.16571952509841 C -0.84765075293185 -1.55144981853757 0.59534959360393 C -7.93679646974223 -5.85498108765560 5.18894669434040 C -7.09223319413311 -4.94490387582897 4.28878058404977 C -7.87691314936196 -4.54540160354224 3.00250587163122 C -8.73496980850483 -3.34469278600496 3.25418768180860 C -10.07029895600800 -3.46474858134237 3.61814364627783 C -10.82882588481021 -2.34345801477321 3.90238566246451 C -10.27199820391369 -1.07208345476169 3.82534052481067 C -11.08086547604482 0.13643262219089 4.15708880820946 Cl -10.84028088843874 0.57155486217010 5.90181360523635 C -8.93654057972871 -0.94706200301713 3.45600572781572 C -8.18305864370738 -2.06979053615673 3.17503721699402 C -0.70318849416735 -4.45131868403862 6.48386845905697 C -2.19966905289256 -4.31986701822443 6.17780625824135 C -3.04983066033388 -4.72148531153077 7.42595186737010 C -3.15216863900359 -6.20404922477774 7.60327170620468 C -2.25515663736963 -6.91304224541616 8.39450235679895 C -2.34550496559103 -8.28900241202527 8.50235021263108 C -3.34407555736729 -8.98742681187144 7.83272490176272 C -3.42092490770837 -10.47483017122512 7.91409212317444 Cl -2.51526558051502 -11.20307200963472 6.52243204305771 C -4.25457910918709 -8.27767629387848 7.05663848952250 C -4.16021268786771 -6.90346108901348 6.94547076535124 H -5.14308551606459 -2.64211329200202 0.01839560627334 H -4.59564026000702 -0.98195112854037 0.22409648005662 H -3.45927781854513 -2.21658615602867 -0.31230335587551 H -4.82614780837967 -1.93867266126748 2.40047221543381 H -2.88413993605358 -0.42332633427711 1.89639657102960 H -2.72663468822260 -1.42809685339691 3.35272702179702 H -1.22105324715968 -3.29141995941952 3.46170700283770 H 0.93200077727538 -4.23912547525117 2.69289518489954 H 2.42473284521992 -3.58400195791805 -0.62207568471985 H 2.48335253339031 -4.62813733560008 0.83046987251029 H 0.80025665074269 -1.73198807841202 -0.75306411205067 H -1.32943604459379 -0.78409464845525 0.00703635566661 H -8.83780178130102 -5.32647978014581 5.48951426782439 H -8.22779890492743 -6.76778535624953 4.67623419439190 H -7.37993710861000 -6.12140626750718 6.08486908795934 H -6.90838731942151 -4.01970406473941 4.85651443572321 H -7.13595860815850 -4.30967816139025 2.23122149570587 H -8.49018192128363 -5.38009378719730 2.66397123790763 H -10.52668802097103 -4.44209895830758 3.67401944153163 H -11.86572228075785 -2.45419310816875 4.18461307639479 H -10.77041196642859 1.01193321114731 3.58902981551702 H -12.14920345267634 -0.03614122471314 4.03824750655975 H -8.49570269171317 0.03671667910700 3.38659720331955 H -7.15180739141020 -1.96159604519518 2.86325490773266 H -0.44056912180766 -3.76673069097088 7.28694301489192 H -0.10958752270741 -4.18845306997544 5.61157678546505 H -0.44200625204254 -5.45812641651215 6.79539636226104 H -2.39037754345189 -3.24560720189685 6.00774238139895 H -4.06005471974586 -4.32176178374636 7.29235589824947 H -2.60345272670081 -4.26138622612419 8.30789241017406 H -1.48008924706822 -6.38777077484473 8.93338373528157 H -1.63698776607207 -8.82711292980263 9.11526659361314 H -4.44189181063193 -10.84335387862237 7.82758024494731 H -2.94942146184093 -10.86578657078422 8.81430400541592 H -5.04119897497268 -8.81464748508521 6.54656810790128 H -4.87165346601495 -6.35314615207072 6.33916760988972 N -4.84803590428966 -2.52233163133825 5.06807217477154 H -5.07032775440100 -2.73522855762385 6.04354495868054 H -5.69090641043814 -2.10076966202488 4.66893713594563 H -4.14070185934942 -1.78397914420468 5.08953917295663 Bond Distances (Angstroems) --------------------------- N1-C2=1.4510 N1-Mo8=1.9295 N1-C25=1.4474 C2-N1=1.4510 C2-C3=1.5277 C2-H20=1.0956 C2-H21=1.1025 C3-C2=1.5277 C3-N4=1.4687 C3-H22=1.0932 C3-H23=1.0970 N4-C3=1.4687 N4-C5=1.4690 N4-Mo8=2.1181 N4-C11=1.4682 C5-N4=1.4690 C5-C6=1.5300 C5-H18=1.0941 C5-H19=1.0968 C6-C5=1.5300 C6-N7=1.4530 C6-H16=1.0948 C6-H17=1.1006 N7-C6=1.4530 N7-Mo8=1.9337 N7-C36=1.4434 Mo8-N1=1.9295 Mo8-N4=2.1181 Mo8-N7=1.9337 Mo8-N9=1.9378 Mo8-N93=2.4099 N9-Mo8=1.9378 N9-C10=1.4499 N9-C47=1.4486 C10-N9=1.4499 C10-C11=1.5269 C10-H12=1.0955 C10-H13=1.1023 C11-N4=1.4682 C11-C10=1.5269 C11-H14=1.0929 C11-H15=1.0967 H12-C10=1.0955 H13-C10=1.1023 H14-C11=1.0929 H15-C11=1.0967 H16-C6=1.0948 H17-C6=1.1006 H18-C5=1.0941 H19-C5=1.0968 H20-C2=1.0956 H21-C2=1.1025 H22-C3=1.0932 H23-C3=1.0970 C24-C25=1.5325 C24-H57=1.0876 C24-H58=1.0874 C24-H59=1.0858 C25-N1=1.4474 C25-C24=1.5325 C25-C26=1.5619 C25-H60=1.1031 C26-C25=1.5619 C26-C27=1.4969 C26-H61=1.0904 C26-H62=1.0945 C27-C26=1.4969 C27-C28=1.3922 C27-C34=1.3906 C28-C27=1.3922 C28-C29=1.3820 C28-H63=1.0847 C29-C28=1.3820 C29-C30=1.3911 C29-H64=1.0805 C30-C29=1.3911 C30-C31=1.4918 C30-C33=1.3908 C31-C30=1.4918 C31-Cl32=1.8178 C31-H65=1.0886 C31-H66=1.0885 Cl32-C31=1.8178 C33-C30=1.3908 C33-C34=1.3828 C33-H67=1.0803 C34-C27=1.3906 C34-C33=1.3828 C34-H68=1.0803 C35-C36=1.5336 C35-H69=1.0870 C35-H70=1.0866 C35-H71=1.0880 C36-N7=1.4434 C36-C35=1.5336 C36-C37=1.5588 C36-H72=1.1010 C37-C36=1.5588 C37-C38=1.4971 C37-H73=1.0952 C37-H74=1.0897 C38-C37=1.4971 C38-C39=1.3892 C38-C45=1.3915 C39-C38=1.3892 C39-C40=1.3833 C39-H75=1.0801 C40-C39=1.3833 C40-C41=1.3901 C40-H76=1.0803 C41-C40=1.3901 C41-C42=1.4916 C41-C44=1.3912 C42-C41=1.4916 C42-Cl43=1.8142 C42-H77=1.0888 C42-H78=1.0887 Cl43-C42=1.8142 C44-C41=1.3912 C44-C45=1.3810 C44-H79=1.0803 C45-C38=1.3915 C45-C44=1.3810 C45-H80=1.0828 C46-C47=1.5331 C46-H81=1.0875 C46-H82=1.0874 C46-H83=1.0858 C47-N9=1.4486 C47-C46=1.5331 C47-C48=1.5627 C47-H84=1.1042 C48-C47=1.5627 C48-C49=1.4966 C48-H85=1.0946 C48-H86=1.0903 C49-C48=1.4966 C49-C50=1.3904 C49-C56=1.3921 C50-C49=1.3904 C50-C51=1.3831 C50-H87=1.0803 C51-C50=1.3831 C51-C52=1.3904 C51-H88=1.0804 C52-C51=1.3904 C52-C53=1.4916 C52-C55=1.3911 C53-C52=1.4916 C53-Cl54=1.8131 C53-H89=1.0889 C53-H90=1.0888 Cl54-C53=1.8131 C55-C52=1.3911 C55-C56=1.3819 C55-H91=1.0804 C56-C49=1.3921 C56-C55=1.3819 C56-H92=1.0847 H57-C24=1.0876 H58-C24=1.0874 H59-C24=1.0858 H60-C25=1.1031 H61-C26=1.0904 H62-C26=1.0945 H63-C28=1.0847 H64-C29=1.0805 H65-C31=1.0886 H66-C31=1.0885 H67-C33=1.0803 H68-C34=1.0803 H69-C35=1.0870 H70-C35=1.0866 H71-C35=1.0880 H72-C36=1.1010 H73-C37=1.0952 H74-C37=1.0897 H75-C39=1.0801 H76-C40=1.0803 H77-C42=1.0888 H78-C42=1.0887 H79-C44=1.0803 H80-C45=1.0828 H81-C46=1.0875 H82-C46=1.0874 H83-C46=1.0858 H84-C47=1.1042 H85-C48=1.0946 H86-C48=1.0903 H87-C50=1.0803 H88-C51=1.0804 H89-C53=1.0889 H90-C53=1.0888 H91-C55=1.0804 H92-C56=1.0847 N93-Mo8=2.4099 N93-H94=1.0229 N93-H95=1.0235 N93-H96=1.0227 H94-N93=1.0229 H95-N93=1.0235 H96-N93=1.0227 C H Rav=1.0899 sigma=0.0069 Rmin=1.0801 Rmax=1.1042 48 C C Rav=1.4490 sigma=0.0690 Rmin=1.3810 Rmax=1.5627 33 N H Rav=1.0230 sigma=0.0003 Rmin=1.0227 Rmax=1.0235 3 N C Rav=1.4555 sigma=0.0096 Rmin=1.4434 Rmax=1.4690 9 Cl C Rav=1.8150 sigma=0.0020 Rmin=1.8131 Rmax=1.8178 3 Mo N Rav=2.0658 sigma=0.1863 Rmin=1.9295 Rmax=2.4099 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.75 C25-N1-C2=115.46 C25-N1-Mo8=125.73 C3-C2-N1=108.70 H20-C2-N1=111.88 H20-C2-C3=108.30 H21-C2-N1=110.39 H21-C2-C3=110.34 H21-C2-H20=107.20 N4-C3-C2=109.31 H22-C3-C2=108.33 H22-C3-N4=107.79 H23-C3-C2=111.32 H23-C3-N4=111.07 H23-C3-H22=108.92 C5-N4-C3=111.17 Mo8-N4-C3=107.39 Mo8-N4-C5=108.33 C11-N4-C3=110.82 C11-N4-C5=110.67 C11-N4-Mo8=108.34 C6-C5-N4=108.78 H18-C5-N4=107.85 H18-C5-C6=108.38 H19-C5-N4=111.06 H19-C5-C6=111.67 H19-C5-H18=108.99 N7-C6-C5=108.29 H16-C6-C5=108.35 H16-C6-N7=111.51 H17-C6-C5=110.52 H17-C6-N7=110.81 H17-C6-H16=107.35 Mo8-N7-C6=118.26 C36-N7-C6=114.44 C36-N7-Mo8=126.00 N4-Mo8-N1= 81.09 N7-Mo8-N1=114.08 N7-Mo8-N4= 81.21 N9-Mo8-N1=119.29 N9-Mo8-N4= 80.79 N9-Mo8-N7=119.46 N93-Mo8-N1= 99.28 N93-Mo8-N4=179.53 N93-Mo8-N7= 98.37 N93-Mo8-N9= 99.25 C10-N9-Mo8=118.91 C47-N9-Mo8=125.57 C47-N9-C10=115.50 C11-C10-N9=108.63 H12-C10-N9=111.89 H12-C10-C11=108.11 H13-C10-N9=110.54 H13-C10-C11=110.40 H13-C10-H12=107.25 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=343.03 C3-C2-N1-C25=160.40 H20-C2-N1-Mo8=223.48 H20-C2-N1-C25= 40.85 H21-C2-N1-Mo8=104.18 H21-C2-N1-C25=281.55 N4-C3-C2-N1= 37.82 N4-C3-C2-H20=159.58 N4-C3-C2-H21=276.64 H22-C3-C2-N1=280.62 H22-C3-C2-H20= 42.38 H22-C3-C2-H21=159.44 H23-C3-C2-N1=160.89 H23-C3-C2-H20=282.65 H23-C3-C2-H21= 39.70 C5-N4-C3-C2= 77.94 C5-N4-C3-H22=195.48 C5-N4-C3-H23=314.73 Mo8-N4-C3-C2=319.61 Mo8-N4-C3-H22= 77.15 Mo8-N4-C3-H23=196.39 C11-N4-C3-C2=201.46 C11-N4-C3-H22=319.00 C11-N4-C3-H23= 78.24 C6-C5-N4-C3=203.34 C6-C5-N4-Mo8=321.11 C6-C5-N4-C11= 79.74 H18-C5-N4-C3=320.69 H18-C5-N4-Mo8= 78.46 H18-C5-N4-C11=197.09 H19-C5-N4-C3= 80.05 H19-C5-N4-Mo8=197.82 H19-C5-N4-C11=316.45 N7-C6-C5-N4= 40.70 N7-C6-C5-H18=283.69 N7-C6-C5-H19=163.63 H16-C6-C5-N4=161.80 H16-C6-C5-H18= 44.79 H16-C6-C5-H19=284.73 H17-C6-C5-N4=279.15 H17-C6-C5-H18=162.15 H17-C6-C5-H19= 42.08 Mo8-N7-C6-C5=336.11 Mo8-N7-C6-H16=216.99 Mo8-N7-C6-H17= 97.48 C36-N7-C6-C5=143.91 C36-N7-C6-H16= 24.79 C36-N7-C6-H17=265.27 N4-Mo8-N1-C2=355.79 N4-Mo8-N1-C25=178.71 N7-Mo8-N1-C2=279.64 N7-Mo8-N1-C25=102.56 N9-Mo8-N1-C2= 69.90 N9-Mo8-N1-C25=252.83 N93-Mo8-N1-C2=176.07 N93-Mo8-N1-C25=358.99 N1-Mo8-N4-C3= 25.13 N1-Mo8-N4-C5=264.97 N1-Mo8-N4-C11=144.88 N7-Mo8-N4-C3=141.37 N7-Mo8-N4-C5= 21.21 N7-Mo8-N4-C11=261.12 N9-Mo8-N4-C3=263.32 N9-Mo8-N4-C5=143.17 N9-Mo8-N4-C11= 23.07 N93-Mo8-N4-C3=168.28 N93-Mo8-N4-C5= 48.13 N93-Mo8-N4-C11=288.03 N1-Mo8-N7-C6= 78.12 N1-Mo8-N7-C36=271.88 N4-Mo8-N7-C6= 2.05 N4-Mo8-N7-C36=195.81 N9-Mo8-N7-C6=287.91 N9-Mo8-N7-C36=121.67 N93-Mo8-N7-C6=182.26 N93-Mo8-N7-C36= 16.02 C10-N9-Mo8-N1=284.00 C10-N9-Mo8-N4=358.29 C10-N9-Mo8-N7= 72.66 C10-N9-Mo8-N93=177.82 C47-N9-Mo8-N1=105.66 C47-N9-Mo8-N4=179.95 C47-N9-Mo8-N7=254.33 C47-N9-Mo8-N93=359.48 C11-C10-N9-Mo8=340.80 C11-C10-N9-C47=159.30 H12-C10-N9-Mo8=221.53 H12-C10-N9-C47= 40.02 H13-C10-N9-Mo8=102.07 H13-C10-N9-C47=280.57 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 251 : : # shells 145 : : # electrons 246 : : 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 -135.1073130 -0.135107E+03 0.199E-04 2.03 0.0 T 2 -135.1073130 0.587903E-09 0.295E-04 2.03 34.6 T 3 -135.1073130 -0.158118E-08 0.107E-04 2.03 95.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0637450 -28.9460 ... ... ... ... 118 2.0000 -0.4104922 -11.1701 119 2.0000 -0.4102718 -11.1641 120 2.0000 -0.3762299 -10.2377 121 2.0000 -0.3725760 -10.1383 122 2.0000 -0.3547993 -9.6546 123 1.0000 -0.3282779 -8.9329 124 1.0000 -0.3240905 -8.8190 (HOMO) 125 -0.2496002 -6.7920 (LUMO) 126 -0.2486480 -6.7661 127 -0.2483611 -6.7583 128 -0.2396254 -6.5205 129 -0.2386824 -6.4949 ... ... ... 251 1.9809132 53.9034 ------------------------------------------------------------- HL-Gap 0.0744903 Eh 2.0270 eV Fermi-level -0.3141949 Eh -8.5497 eV transition dipole moment (au) for excitation: 123 124 X Y Z 0.0584 -0.0838 0.1405 total (au/Debye): 0.174 0.442 dE (eV) : 0.114 oscillator strength : 0.11915E-03 SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 1.684%) Dispersion ... 0 min, 0.001 sec ( 1.045%) classical contributions ... 0 min, 0.000 sec ( 0.158%) integral evaluation ... 0 min, 0.008 sec ( 7.990%) iterations ... 0 min, 0.024 sec ( 23.203%) molecular gradient ... 0 min, 0.038 sec ( 36.923%) printout ... 0 min, 0.030 sec ( 28.978%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.283331448965 Eh :: :: total w/o Gsasa/hb -133.241349200960 Eh :: :: gradient norm 0.000284939433 Eh/a0 :: :: HOMO-LUMO gap 2.026984151853 eV :: ::.................................................:: :: SCC energy -135.107313023130 Eh :: :: -> isotropic ES 0.138650049458 Eh :: :: -> anisotropic ES 0.000109065792 Eh :: :: -> anisotropic XC 0.074553911667 Eh :: :: -> dispersion -0.133085901534 Eh :: :: -> Gsolv -0.096499322502 Eh :: :: -> Gelec -0.054517074497 Eh :: :: -> Gsasa -0.046506127877 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.818085256170 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 : 0.00028 estimated CPU time 24.33 min estimated wall time 3.04 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.18 8.53 9.65 11.87 16.36 20.49 eigval : 24.08 26.59 32.25 35.42 38.58 43.19 eigval : 47.56 53.88 58.21 61.42 77.63 83.20 eigval : 93.04 100.84 104.70 117.90 122.02 128.99 eigval : 134.77 143.25 147.64 161.78 173.96 179.78 eigval : 191.72 196.32 201.42 211.66 215.53 218.02 eigval : 231.27 243.67 247.89 260.90 262.02 264.83 eigval : 276.00 285.03 288.46 303.84 313.13 319.02 eigval : 325.82 341.24 353.49 361.91 368.10 369.40 eigval : 378.45 379.52 381.75 383.52 386.24 391.27 eigval : 405.73 408.48 411.63 426.08 430.13 442.86 eigval : 447.67 468.60 482.50 495.66 501.29 502.06 eigval : 529.39 542.40 545.59 560.64 587.99 590.92 eigval : 610.52 610.61 611.14 644.28 649.90 654.51 eigval : 664.23 667.02 680.55 711.79 712.93 713.68 eigval : 765.04 771.85 785.24 796.99 817.59 819.00 eigval : 824.75 839.63 843.85 856.54 860.53 872.00 eigval : 872.32 875.27 877.95 879.98 886.36 888.45 eigval : 895.26 897.15 898.32 906.97 908.29 909.34 eigval : 913.05 914.72 919.92 924.24 928.32 928.49 eigval : 931.66 970.07 974.67 985.25 989.58 990.63 eigval : 1018.54 1019.56 1020.25 1032.96 1034.15 1035.70 eigval : 1056.06 1057.90 1064.15 1072.58 1077.37 1082.27 eigval : 1085.94 1087.96 1094.80 1099.37 1105.14 1106.46 eigval : 1107.25 1120.99 1122.66 1141.07 1143.39 1144.89 eigval : 1151.78 1155.48 1159.95 1187.75 1190.81 1192.41 eigval : 1195.26 1196.07 1196.40 1201.43 1204.79 1205.47 eigval : 1208.83 1213.45 1214.65 1215.06 1216.81 1219.31 eigval : 1229.65 1230.46 1238.44 1243.29 1244.67 1257.07 eigval : 1259.37 1263.09 1263.89 1265.52 1280.34 1284.32 eigval : 1284.54 1294.24 1301.70 1305.02 1306.93 1319.03 eigval : 1320.44 1322.64 1325.59 1328.07 1328.20 1329.08 eigval : 1330.04 1333.51 1339.85 1343.56 1402.15 1406.22 eigval : 1406.81 1416.93 1417.18 1417.47 1427.05 1428.45 eigval : 1428.66 1440.80 1452.12 1452.97 1453.61 1454.07 eigval : 1457.12 1481.39 1481.54 1483.32 1489.24 1490.38 eigval : 1491.84 1492.41 1493.44 1494.07 1497.95 1505.11 eigval : 1505.72 1517.69 1522.01 1577.74 1578.41 1580.50 eigval : 1601.10 1601.38 1604.17 2804.24 2815.68 2824.66 eigval : 2828.13 2849.36 2857.57 2915.87 2917.87 2921.04 eigval : 2927.10 2929.53 2932.53 2932.95 2933.95 2937.25 eigval : 2956.01 2967.63 2973.38 2987.99 2988.78 2989.07 eigval : 2992.33 2993.51 2994.42 2994.75 2994.93 2999.70 eigval : 3020.34 3023.65 3029.49 3031.00 3032.91 3037.23 eigval : 3039.43 3041.40 3041.97 3046.71 3056.43 3056.71 eigval : 3073.83 3074.44 3074.71 3077.09 3077.34 3079.27 eigval : 3085.98 3086.55 3086.70 3311.73 3325.63 3326.41 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0637451 -28.9460 ... ... ... ... 112 2.0000 -0.4231156 -11.5136 113 2.0000 -0.4230141 -11.5108 114 2.0000 -0.4213622 -11.4658 115 2.0000 -0.4203958 -11.4396 116 2.0000 -0.4200612 -11.4304 117 2.0000 -0.4111548 -11.1881 118 2.0000 -0.4104924 -11.1701 119 2.0000 -0.4102719 -11.1641 120 2.0000 -0.3762301 -10.2377 121 2.0000 -0.3725762 -10.1383 122 2.0000 -0.3547994 -9.6546 123 1.0000 -0.3282786 -8.9329 124 1.0000 -0.3240912 -8.8190 (HOMO) 125 -0.2496000 -6.7920 (LUMO) 126 -0.2486479 -6.7661 127 -0.2483615 -6.7583 128 -0.2396251 -6.5205 129 -0.2386824 -6.4949 130 -0.2383473 -6.4858 131 -0.2006796 -5.4608 132 -0.1901220 -5.1735 133 -0.1692183 -4.6047 134 -0.1670531 -4.5457 135 -0.1662007 -4.5226 ... ... ... 251 1.9809124 53.9034 ------------------------------------------------------------- HL-Gap 0.0744912 Eh 2.0270 eV Fermi-level -0.3141952 Eh -8.5497 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.256 26.656 7.668 2 6 C 3.873 0.010 20.358 6.416 3 6 C 3.894 -0.019 20.858 6.492 4 7 N 3.564 -0.062 22.435 7.035 5 6 C 3.881 -0.017 20.822 6.488 6 6 C 3.877 0.008 20.391 6.421 7 7 N 2.677 -0.260 26.750 7.682 8 42 Mo 5.044 0.262 379.569 40.071 9 7 N 2.676 -0.258 26.688 7.673 10 6 C 3.866 0.011 20.341 6.413 11 6 C 3.883 -0.018 20.844 6.491 12 1 H 0.924 0.054 2.273 2.358 13 1 H 0.923 0.046 2.370 2.408 14 1 H 0.924 0.089 1.889 2.149 15 1 H 0.924 0.066 2.132 2.283 16 1 H 0.924 0.056 2.248 2.345 17 1 H 0.923 0.049 2.333 2.389 18 1 H 0.924 0.086 1.914 2.164 19 1 H 0.924 0.067 2.120 2.277 20 1 H 0.924 0.054 2.275 2.359 21 1 H 0.923 0.047 2.360 2.402 22 1 H 0.924 0.088 1.902 2.157 23 1 H 0.924 0.067 2.119 2.276 24 6 C 3.752 -0.116 22.780 6.806 25 6 C 3.855 0.059 19.557 6.290 26 6 C 3.807 -0.077 21.969 6.672 27 6 C 2.968 0.022 27.516 8.604 28 6 C 2.923 -0.037 28.923 8.819 29 6 C 2.922 -0.035 28.869 8.811 30 6 C 3.000 0.008 27.826 8.653 31 6 C 3.718 0.025 20.271 6.431 32 17 Cl 0.916 -0.247 106.965 15.822 33 6 C 2.922 -0.033 28.823 8.804 34 6 C 2.922 -0.038 28.939 8.822 35 6 C 3.752 -0.116 22.791 6.808 36 6 C 3.857 0.058 19.568 6.291 37 6 C 3.807 -0.079 21.997 6.677 38 6 C 2.969 0.015 27.665 8.627 39 6 C 2.923 -0.037 28.918 8.819 40 6 C 2.922 -0.032 28.799 8.800 41 6 C 3.002 0.008 27.824 8.653 42 6 C 3.719 0.027 20.237 6.426 43 17 Cl 0.919 -0.241 106.779 15.809 44 6 C 2.922 -0.035 28.882 8.813 45 6 C 2.925 -0.045 29.115 8.849 46 6 C 3.752 -0.116 22.782 6.807 47 6 C 3.851 0.059 19.556 6.290 48 6 C 3.807 -0.077 21.965 6.672 49 6 C 2.968 0.022 27.507 8.603 50 6 C 2.922 -0.038 28.934 8.821 51 6 C 2.922 -0.033 28.834 8.806 52 6 C 3.003 0.008 27.837 8.655 53 6 C 3.719 0.027 20.232 6.425 54 17 Cl 0.920 -0.239 106.711 15.804 55 6 C 2.922 -0.035 28.864 8.810 56 6 C 2.923 -0.037 28.922 8.819 57 1 H 0.925 0.049 2.338 2.391 58 1 H 0.925 0.047 2.351 2.398 59 1 H 0.925 0.050 2.323 2.383 60 1 H 0.923 0.044 2.394 2.420 61 1 H 0.924 0.058 2.227 2.334 62 1 H 0.924 0.052 2.293 2.368 63 1 H 0.925 0.067 2.118 2.276 64 1 H 0.926 0.041 2.436 2.441 65 1 H 0.925 0.073 2.051 2.240 66 1 H 0.925 0.077 2.010 2.217 67 1 H 0.926 0.037 2.483 2.464 68 1 H 0.926 0.044 2.394 2.419 69 1 H 0.925 0.048 2.350 2.397 70 1 H 0.925 0.048 2.349 2.397 71 1 H 0.925 0.050 2.325 2.385 72 1 H 0.923 0.045 2.385 2.415 73 1 H 0.924 0.066 2.130 2.282 74 1 H 0.925 0.054 2.273 2.358 75 1 H 0.926 0.045 2.388 2.416 76 1 H 0.926 0.038 2.477 2.461 77 1 H 0.925 0.074 2.043 2.235 78 1 H 0.925 0.069 2.096 2.264 79 1 H 0.926 0.044 2.396 2.421 80 1 H 0.925 0.045 2.386 2.416 81 1 H 0.925 0.047 2.359 2.402 82 1 H 0.925 0.049 2.330 2.387 83 1 H 0.925 0.050 2.323 2.383 84 1 H 0.923 0.044 2.393 2.419 85 1 H 0.924 0.053 2.288 2.365 86 1 H 0.924 0.058 2.225 2.333 87 1 H 0.926 0.044 2.398 2.422 88 1 H 0.926 0.036 2.496 2.470 89 1 H 0.925 0.073 2.048 2.238 90 1 H 0.925 0.067 2.117 2.275 91 1 H 0.926 0.043 2.406 2.426 92 1 H 0.925 0.069 2.100 2.266 93 7 N 3.248 -0.293 27.524 7.792 94 1 H 0.859 0.209 1.060 1.613 95 1 H 0.859 0.212 1.047 1.603 96 1 H 0.859 0.209 1.062 1.615 Mol. C6AA /au·bohr⁶ : 108140.388267 Mol. C8AA /au·bohr⁸ : 3043410.112343 Mol. α(0) /au : 517.839397 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 3.286 -- 8 Mo 1.047 25 C 1.001 2 C 1.000 2 6 C 3.984 -- 1 N 1.000 3 C 0.986 20 H 0.954 21 H 0.945 3 6 C 3.964 -- 2 C 0.986 23 H 0.964 4 N 0.961 22 H 0.943 4 7 N 3.557 -- 11 C 0.962 3 C 0.961 5 C 0.961 8 Mo 0.541 5 6 C 3.961 -- 6 C 0.983 19 H 0.964 4 N 0.961 18 H 0.945 6 6 C 3.985 -- 7 N 0.997 5 C 0.983 16 H 0.959 17 H 0.948 7 7 N 3.273 -- 8 Mo 1.039 36 C 1.004 6 C 0.997 8 42 Mo 5.314 -- 1 N 1.047 7 N 1.039 9 N 1.033 4 N 0.541 93 N 0.462 9 7 N 3.254 -- 8 Mo 1.033 10 C 1.001 47 C 1.001 10 6 C 3.984 -- 9 N 1.001 11 C 0.986 12 H 0.954 13 H 0.945 11 6 C 3.962 -- 10 C 0.986 15 H 0.964 4 N 0.962 14 H 0.943 12 1 H 0.995 -- 10 C 0.954 13 1 H 0.993 -- 10 C 0.945 14 1 H 0.991 -- 11 C 0.943 15 1 H 0.995 -- 11 C 0.964 16 1 H 0.996 -- 6 C 0.959 17 1 H 0.995 -- 6 C 0.948 18 1 H 0.992 -- 5 C 0.945 19 1 H 0.995 -- 5 C 0.964 20 1 H 0.995 -- 2 C 0.954 21 1 H 0.994 -- 2 C 0.945 22 1 H 0.992 -- 3 C 0.943 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.991 -- 25 C 0.998 58 H 0.984 57 H 0.981 59 H 0.980 25 6 C 3.975 -- 1 N 1.001 24 C 0.998 26 C 0.938 60 H 0.921 26 6 C 3.986 -- 27 C 1.022 61 H 0.969 62 H 0.948 25 C 0.938 27 6 C 3.989 -- 34 C 1.403 28 C 1.393 26 C 1.022 30 C 0.103 28 6 C 3.987 -- 29 C 1.455 27 C 1.393 63 H 0.933 33 C 0.106 29 6 C 3.991 -- 28 C 1.455 30 C 1.400 64 H 0.968 34 C 0.106 30 6 C 3.981 -- 33 C 1.404 29 C 1.400 31 C 1.027 27 C 0.103 31 6 C 3.918 -- 30 C 1.027 65 H 0.976 66 H 0.975 32 Cl 0.905 32 17 Cl 0.970 -- 31 C 0.905 33 6 C 3.991 -- 34 C 1.452 30 C 1.404 67 H 0.969 28 C 0.106 34 6 C 3.987 -- 33 C 1.452 27 C 1.403 68 H 0.968 29 C 0.106 35 6 C 3.984 -- 36 C 0.992 69 H 0.983 70 H 0.982 71 H 0.980 36 6 C 3.977 -- 7 N 1.004 35 C 0.992 37 C 0.942 72 H 0.918 37 6 C 3.988 -- 38 C 1.021 74 H 0.971 73 H 0.949 36 C 0.942 38 6 C 3.988 -- 39 C 1.407 45 C 1.396 37 C 1.021 41 C 0.104 39 6 C 3.988 -- 40 C 1.449 38 C 1.407 75 H 0.968 44 C 0.107 40 6 C 3.991 -- 39 C 1.449 41 C 1.407 76 H 0.969 45 C 0.106 41 6 C 3.981 -- 40 C 1.407 44 C 1.398 42 C 1.027 38 C 0.104 42 6 C 3.921 -- 41 C 1.027 78 H 0.977 77 H 0.975 43 Cl 0.908 43 17 Cl 0.973 -- 42 C 0.908 44 6 C 3.990 -- 45 C 1.459 41 C 1.398 79 H 0.968 39 C 0.107 45 6 C 3.989 -- 44 C 1.459 38 C 1.396 80 H 0.953 40 C 0.106 46 6 C 3.988 -- 47 C 0.997 81 H 0.984 82 H 0.980 83 H 0.980 47 6 C 3.975 -- 9 N 1.001 46 C 0.997 48 C 0.937 84 H 0.922 48 6 C 3.985 -- 49 C 1.022 86 H 0.969 85 H 0.948 47 C 0.937 49 6 C 3.989 -- 50 C 1.403 56 C 1.392 48 C 1.022 52 C 0.103 50 6 C 3.987 -- 51 C 1.451 49 C 1.403 87 H 0.968 55 C 0.107 51 6 C 3.991 -- 50 C 1.451 52 C 1.405 88 H 0.969 56 C 0.106 52 6 C 3.982 -- 51 C 1.405 55 C 1.399 53 C 1.027 49 C 0.103 53 6 C 3.922 -- 52 C 1.027 90 H 0.977 89 H 0.975 54 Cl 0.909 54 17 Cl 0.975 -- 53 C 0.909 55 6 C 3.991 -- 56 C 1.455 52 C 1.399 91 H 0.967 50 C 0.107 56 6 C 3.987 -- 55 C 1.455 49 C 1.392 92 H 0.932 51 C 0.106 57 1 H 0.997 -- 24 C 0.981 58 1 H 0.997 -- 24 C 0.984 59 1 H 0.997 -- 24 C 0.980 60 1 H 0.996 -- 25 C 0.921 61 1 H 0.995 -- 26 C 0.969 62 1 H 0.996 -- 26 C 0.948 63 1 H 0.994 -- 28 C 0.933 64 1 H 0.998 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.976 66 1 H 0.994 -- 31 C 0.975 67 1 H 0.998 -- 33 C 0.969 68 1 H 0.998 -- 34 C 0.968 69 1 H 0.997 -- 35 C 0.983 70 1 H 0.997 -- 35 C 0.982 71 1 H 0.997 -- 35 C 0.980 72 1 H 0.998 -- 36 C 0.918 73 1 H 0.995 -- 37 C 0.949 74 1 H 0.996 -- 37 C 0.971 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.975 78 1 H 0.995 -- 42 C 0.977 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.997 -- 45 C 0.953 81 1 H 0.997 -- 46 C 0.984 82 1 H 0.997 -- 46 C 0.980 83 1 H 0.997 -- 46 C 0.980 84 1 H 0.996 -- 47 C 0.922 85 1 H 0.996 -- 48 C 0.948 86 1 H 0.995 -- 48 C 0.969 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.998 -- 51 C 0.969 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.998 -- 55 C 0.967 92 1 H 0.994 -- 56 C 0.932 93 7 N 3.352 -- 96 H 0.927 94 H 0.926 95 H 0.923 8 Mo 0.462 94 1 H 0.954 -- 93 N 0.926 95 1 H 0.953 -- 93 N 0.923 96 1 H 0.954 -- 93 N 0.927 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.222 -8.603 6.778 full: -8.994 -8.496 6.965 36.088 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -3.430 120.356 5.795 -76.679 -94.336 -2.365 q+dip: 1.982 110.796 9.207 -81.509 -99.669 -11.189 full: 0.453 111.541 7.110 -81.604 -96.698 -7.563 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 756.1435880 center of mass at/Å : -4.0458216 -4.4613770 3.9984426 moments of inertia/u·Å² : 0.8804070E+04 0.1227239E+05 0.1799659E+05 rotational constants/cm⁻¹ : 0.1914755E-02 0.1373622E-02 0.9367127E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4509925 2 6 C 3 6 C 1.5277163 3 6 C 4 7 N 1.4687290 4 7 N 5 6 C 1.4690421 5 6 C 6 6 C 1.5300040 6 6 C 7 7 N 1.4530327 1 7 N 8 42 Mo 1.9295337 4 7 N 8 42 Mo 2.1180549 (max) 7 7 N 8 42 Mo 1.9336669 8 42 Mo 9 7 N 1.9378157 9 7 N 10 6 C 1.4499230 4 7 N 11 6 C 1.4681854 10 6 C 11 6 C 1.5268735 10 6 C 12 1 H 1.0955120 10 6 C 13 1 H 1.1022815 11 6 C 14 1 H 1.0928656 11 6 C 15 1 H 1.0967359 6 6 C 16 1 H 1.0948455 6 6 C 17 1 H 1.1005653 5 6 C 18 1 H 1.0941475 5 6 C 19 1 H 1.0967662 2 6 C 20 1 H 1.0956431 2 6 C 21 1 H 1.1025494 3 6 C 22 1 H 1.0931838 3 6 C 23 1 H 1.0969573 1 7 N 25 6 C 1.4474494 24 6 C 25 6 C 1.5324954 27 6 C 28 6 C 1.3922012 28 6 C 29 6 C 1.3820398 29 6 C 30 6 C 1.3911405 31 6 C 32 17 Cl 1.8178308 30 6 C 33 6 C 1.3907816 27 6 C 34 6 C 1.3905679 33 6 C 34 6 C 1.3828204 7 7 N 36 6 C 1.4434481 35 6 C 36 6 C 1.5335668 38 6 C 39 6 C 1.3892378 39 6 C 40 6 C 1.3832749 40 6 C 41 6 C 1.3901031 42 6 C 43 17 Cl 1.8141878 41 6 C 44 6 C 1.3912174 38 6 C 45 6 C 1.3914909 44 6 C 45 6 C 1.3810134 9 7 N 47 6 C 1.4486218 46 6 C 47 6 C 1.5331041 49 6 C 50 6 C 1.3904488 50 6 C 51 6 C 1.3831344 51 6 C 52 6 C 1.3904454 53 6 C 54 17 Cl 1.8130839 52 6 C 55 6 C 1.3910690 49 6 C 56 6 C 1.3921322 55 6 C 56 6 C 1.3819302 24 6 C 57 1 H 1.0875841 24 6 C 58 1 H 1.0874221 24 6 C 59 1 H 1.0858379 25 6 C 60 1 H 1.1030880 26 6 C 61 1 H 1.0903842 26 6 C 62 1 H 1.0945187 28 6 C 63 1 H 1.0846602 29 6 C 64 1 H 1.0804572 31 6 C 65 1 H 1.0885819 31 6 C 66 1 H 1.0885142 33 6 C 67 1 H 1.0802999 34 6 C 68 1 H 1.0803072 35 6 C 69 1 H 1.0869523 35 6 C 70 1 H 1.0866317 35 6 C 71 1 H 1.0880036 36 6 C 72 1 H 1.1009614 37 6 C 73 1 H 1.0951981 37 6 C 74 1 H 1.0896860 39 6 C 75 1 H 1.0801051 40 6 C 76 1 H 1.0803096 42 6 C 77 1 H 1.0888406 42 6 C 78 1 H 1.0886924 44 6 C 79 1 H 1.0802668 45 6 C 80 1 H 1.0827713 46 6 C 81 1 H 1.0874551 46 6 C 82 1 H 1.0873608 46 6 C 83 1 H 1.0857844 47 6 C 84 1 H 1.1042309 48 6 C 85 1 H 1.0946139 48 6 C 86 1 H 1.0903044 50 6 C 87 1 H 1.0802930 51 6 C 88 1 H 1.0803825 53 6 C 89 1 H 1.0888837 53 6 C 90 1 H 1.0888269 55 6 C 91 1 H 1.0804077 56 6 C 92 1 H 1.0847111 93 7 N 94 1 H 1.0228813 93 7 N 95 1 H 1.0234521 93 7 N 96 1 H 1.0227154 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0899038 1.1042309 1.0801051 6 C 6 C 24 1.4237004 1.5335668 1.3810134 1 H 7 N 3 1.0230163 1.0234521 1.0227154 6 C 7 N 9 1.4554915 1.4690421 1.4434481 6 C 17 Cl 3 1.8150342 1.8178308 1.8130839 7 N 42 Mo 4 1.9797678 2.1180549 1.9295337 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.18 8.53 9.65 11.87 16.36 20.49 eigval : 24.08 26.59 32.25 35.42 38.58 43.19 eigval : 47.56 53.88 58.21 61.42 77.63 83.20 eigval : 93.04 100.84 104.70 117.90 122.02 128.99 eigval : 134.77 143.25 147.64 161.78 173.96 179.78 eigval : 191.72 196.32 201.42 211.66 215.53 218.02 eigval : 231.27 243.67 247.89 260.90 262.02 264.83 eigval : 276.00 285.03 288.46 303.84 313.13 319.02 eigval : 325.82 341.24 353.49 361.91 368.10 369.40 eigval : 378.45 379.52 381.75 383.52 386.24 391.27 eigval : 405.73 408.48 411.63 426.08 430.13 442.86 eigval : 447.67 468.60 482.50 495.66 501.29 502.06 eigval : 529.39 542.40 545.59 560.64 587.99 590.92 eigval : 610.52 610.61 611.14 644.28 649.90 654.51 eigval : 664.23 667.02 680.55 711.79 712.93 713.68 eigval : 765.04 771.85 785.24 796.99 817.59 819.00 eigval : 824.75 839.63 843.85 856.54 860.53 872.00 eigval : 872.32 875.27 877.95 879.98 886.36 888.45 eigval : 895.26 897.15 898.32 906.97 908.29 909.34 eigval : 913.05 914.72 919.92 924.24 928.32 928.49 eigval : 931.66 970.07 974.67 985.25 989.58 990.63 eigval : 1018.54 1019.56 1020.25 1032.96 1034.15 1035.70 eigval : 1056.06 1057.90 1064.15 1072.58 1077.37 1082.27 eigval : 1085.94 1087.96 1094.80 1099.37 1105.14 1106.46 eigval : 1107.25 1120.99 1122.66 1141.07 1143.39 1144.89 eigval : 1151.78 1155.48 1159.95 1187.75 1190.81 1192.41 eigval : 1195.26 1196.07 1196.40 1201.43 1204.79 1205.47 eigval : 1208.83 1213.45 1214.65 1215.06 1216.81 1219.31 eigval : 1229.65 1230.46 1238.44 1243.29 1244.67 1257.07 eigval : 1259.37 1263.09 1263.89 1265.52 1280.34 1284.32 eigval : 1284.54 1294.24 1301.70 1305.02 1306.93 1319.03 eigval : 1320.44 1322.64 1325.59 1328.07 1328.20 1329.08 eigval : 1330.04 1333.51 1339.85 1343.56 1402.15 1406.22 eigval : 1406.81 1416.93 1417.18 1417.47 1427.05 1428.45 eigval : 1428.66 1440.80 1452.12 1452.97 1453.61 1454.07 eigval : 1457.12 1481.39 1481.54 1483.32 1489.24 1490.38 eigval : 1491.84 1492.41 1493.44 1494.07 1497.95 1505.11 eigval : 1505.72 1517.69 1522.01 1577.74 1578.41 1580.50 eigval : 1601.10 1601.38 1604.17 2804.24 2815.68 2824.66 eigval : 2828.13 2849.36 2857.57 2915.87 2917.87 2921.04 eigval : 2927.10 2929.53 2932.53 2932.95 2933.95 2937.25 eigval : 2956.01 2967.63 2973.38 2987.99 2988.78 2989.07 eigval : 2992.33 2993.51 2994.42 2994.75 2994.93 2999.70 eigval : 3020.34 3023.65 3029.49 3031.00 3032.91 3037.23 eigval : 3039.43 3041.40 3041.97 3046.71 3056.43 3056.71 eigval : 3073.83 3074.44 3074.71 3077.09 3077.34 3079.27 eigval : 3085.98 3086.55 3086.70 3311.73 3325.63 3326.41 reduced masses (amu) 1: 22.79 2: 22.47 3: 21.45 4: 22.10 5: 22.74 6: 23.44 7: 23.58 8: 26.04 9: 25.92 10: 23.54 11: 23.76 12: 20.80 13: 18.41 14: 21.08 15: 16.98 16: 18.46 17: 18.22 18: 20.97 19: 18.15 20: 13.37 21: 12.98 22: 11.54 23: 17.42 24: 19.38 25: 11.15 26: 13.80 27: 16.57 28: 15.79 29: 15.08 30: 16.48 31: 10.41 32: 15.41 33: 17.37 34: 14.63 35: 16.77 36: 8.28 37: 18.68 38: 16.83 39: 16.33 40: 18.98 41: 17.85 42: 16.00 43: 3.11 44: 11.43 45: 3.94 46: 4.02 47: 11.88 48: 13.51 49: 10.42 50: 11.91 51: 8.36 52: 11.19 53: 24.69 54: 16.96 55: 32.11 56: 15.91 57: 13.24 58: 11.20 59: 13.69 60: 13.63 61: 11.14 62: 10.41 63: 10.32 64: 10.58 65: 11.02 66: 12.13 67: 10.09 68: 7.98 69: 9.97 70: 10.66 71: 11.29 72: 11.78 73: 10.38 74: 12.33 75: 10.21 76: 5.36 77: 6.08 78: 11.96 79: 11.53 80: 11.13 81: 12.61 82: 10.51 83: 10.54 84: 10.10 85: 11.13 86: 11.14 87: 11.15 88: 10.82 89: 10.68 90: 10.97 91: 13.33 92: 12.15 93: 12.98 94: 11.30 95: 12.40 96: 12.47 97: 9.74 98: 9.87 99: 9.98 100: 6.54 101: 6.56 102: 5.77 103: 6.55 104: 7.96 105: 8.17 106: 7.11 107: 7.14 108: 3.44 109: 3.64 110: 4.79 111: 8.99 112: 7.60 113: 9.03 114: 8.92 115: 5.55 116: 5.52 117: 5.56 118: 5.66 119: 5.52 120: 5.47 121: 3.46 122: 3.55 123: 3.47 124: 7.79 125: 3.89 126: 3.95 127: 4.01 128: 7.80 129: 7.97 130: 8.66 131: 6.87 132: 8.23 133: 8.64 134: 8.65 135: 8.58 136: 7.46 137: 7.30 138: 7.32 139: 6.26 140: 6.60 141: 7.49 142: 7.28 143: 7.50 144: 7.03 145: 7.09 146: 7.37 147: 6.32 148: 5.79 149: 2.67 150: 2.78 151: 2.16 152: 6.64 153: 6.91 154: 2.56 155: 4.12 156: 3.08 157: 7.16 158: 8.95 159: 9.29 160: 3.50 161: 4.69 162: 2.32 163: 2.41 164: 2.80 165: 4.47 166: 4.88 167: 4.63 168: 4.62 169: 4.95 170: 4.43 171: 4.76 172: 4.71 173: 4.67 174: 4.47 175: 5.06 176: 5.26 177: 3.84 178: 6.09 179: 6.64 180: 3.54 181: 7.44 182: 7.13 183: 7.10 184: 5.71 185: 3.51 186: 3.25 187: 3.23 188: 4.55 189: 3.93 190: 3.84 191: 4.06 192: 4.53 193: 4.51 194: 3.89 195: 4.81 196: 6.96 197: 10.14 198: 9.24 199: 11.22 200: 4.37 201: 3.86 202: 3.79 203: 3.07 204: 3.23 205: 3.23 206: 9.44 207: 9.55 208: 9.16 209: 2.27 210: 2.28 211: 2.28 212: 1.93 213: 2.18 214: 2.16 215: 1.98 216: 1.94 217: 2.06 218: 2.06 219: 1.99 220: 1.87 221: 1.96 222: 3.23 223: 8.30 224: 7.63 225: 9.43 226: 2.37 227: 1.76 228: 1.64 229: 1.67 230: 1.77 231: 1.78 232: 11.55 233: 11.55 234: 11.56 235: 11.51 236: 11.52 237: 11.53 238: 1.73 239: 1.73 240: 1.78 241: 1.77 242: 1.78 243: 1.72 244: 1.74 245: 1.74 246: 1.74 247: 1.64 248: 1.65 249: 1.74 250: 1.74 251: 1.75 252: 1.65 253: 1.73 254: 1.72 255: 1.72 256: 1.47 257: 1.51 258: 1.48 259: 1.73 260: 1.73 261: 2.05 262: 2.03 263: 2.01 264: 1.74 265: 1.82 266: 1.82 267: 1.82 268: 1.94 269: 1.94 270: 1.60 271: 1.61 272: 1.90 273: 1.85 274: 1.39 275: 1.61 276: 1.60 277: 1.79 278: 1.78 279: 1.79 280: 1.84 281: 1.84 282: 1.85 283: 1.88 284: 1.88 285: 1.88 286: 1.87 287: 2.02 288: 1.43 IR intensities (km·mol⁻¹) 1: 1.02 2: 0.49 3: 0.72 4: 0.36 5: 1.36 6: 1.33 7: 1.81 8: 1.15 9: 0.43 10: 0.87 11: 0.50 12: 0.91 13: 1.02 14: 0.22 15: 0.86 16: 3.16 17: 0.42 18: 1.07 19: 1.31 20: 0.52 21: 0.22 22: 0.06 23: 2.73 24: 1.61 25: 0.14 26: 3.17 27: 1.09 28: 0.56 29: 4.34 30: 1.01 31: 6.79 32: 4.24 33: 0.53 34: 4.91 35: 11.03 36: 6.44 37: 0.84 38: 0.30 39: 6.55 40: 1.55 41: 0.99 42: 2.36 43: 0.58 44: 1.21 45: 0.43 46: 2.71 47: 1.72 48: 3.29 49: 4.51 50: 9.78 51: 6.69 52: 1.75 53: 9.13 54: 6.27 55: 22.03 56: 6.45 57: 5.24 58: 6.42 59: 8.24 60: 12.12 61: 5.61 62: 1.73 63: 1.64 64: 1.56 65: 1.96 66: 1.06 67: 7.82 68: 3.14 69: 3.16 70: 6.71 71: 10.49 72: 0.96 73: 3.49 74: 12.05 75: 0.71 76: 79.77 77:108.28 78: 37.81 79: 27.42 80: 7.28 81: 24.17 82: 11.02 83: 1.05 84: 2.59 85: 0.01 86: 0.04 87: 0.10 88: 3.36 89: 9.81 90: 3.31 91: 11.19 92: 6.50 93: 15.62 94: 1.60 95: 3.91 96: 5.09 97: 7.39 98: 9.77 99: 11.36 100: 3.88 101: 11.33 102: 12.10 103: 14.50 104: 19.46 105: 18.62 106: 9.75 107: 6.11 108: 0.18 109: 0.44 110: 1.12 111: 2.21 112: 6.35 113: 3.60 114: 4.17 115: 3.49 116: 3.94 117: 3.45 118: 2.84 119: 2.97 120: 3.31 121: 0.95 122: 1.08 123: 0.18 124: 0.88 125: 0.05 126: 0.08 127: 0.73 128: 7.27 129: 11.10 130: 35.37 131: 4.85 132: 46.07 133: 0.86 134: 1.15 135: 0.54 136: 4.77 137: 5.01 138: 1.92 139: 2.43 140: 12.99 141: 11.73 142: 10.18 143: 43.48 144: 74.63 145: 1.35 146: 17.71 147: 4.63 148: 8.37 149: 2.41 150: 2.03 151: 2.54 152: 19.42 153: 10.75 154: 4.85 155: 18.21 156: 1.30 157: 81.40 158: 38.78 159: 58.84 160: 8.09 161: 55.85 162: 6.34 163: 11.12 164: 19.27 165: 38.66 166: 8.47 167: 22.95 168: 30.64 169: 18.12 170: 3.95 171: 1.68 172: 1.98 173: 8.92 174: 7.28 175: 35.51 176: 37.65 177: 9.66 178: 17.69 179: 17.69 180:271.71 181: 14.49 182: 3.62 183: 6.24 184: 94.08 185: 3.00 186: 0.12 187: 1.06 188: 35.25 189: 41.49 190: 43.56 191: 25.29 192: 0.35 193: 1.26 194: 24.59 195: 10.87 196: 6.20 197: 1.67 198: 5.87 199: 1.57 200: 1.17 201: 2.80 202: 1.26 203: 2.39 204: 3.53 205: 4.92 206: 0.12 207: 0.13 208: 0.14 209: 1.04 210: 0.79 211: 1.33 212: 5.20 213: 1.47 214: 0.41 215: 2.54 216: 3.17 217: 0.25 218: 0.23 219: 0.36 220: 0.43 221: 1.98 222: 5.43 223: 7.12 224: 5.72 225: 13.94 226: 0.71 227: 1.04 228: 5.30 229: 3.26 230: 46.63 231: 48.17 232: 0.37 233: 0.25 234: 0.03 235: 15.74 236: 13.90 237: 25.21 238: 94.95 239: 88.03 240: 53.79 241: 62.71 242: 48.40 243: 74.57 244: 7.79 245: 12.87 246: 89.00 247: 60.30 248: 48.73 249: 38.99 250: 82.92 251: 84.00 252: 59.66 253: 13.57 254: 9.73 255: 12.24 256: 7.67 257: 7.32 258: 8.48 259: 44.37 260: 40.38 261: 5.99 262: 8.08 263: 6.59 264: 38.74 265: 37.42 266: 51.11 267: 38.70 268: 42.31 269: 42.10 270: 33.01 271: 42.72 272: 80.34 273: 36.98 274: 42.99 275: 31.43 276: 29.00 277: 17.23 278: 19.90 279: 17.15 280: 61.01 281: 45.81 282: 60.33 283: 44.92 284: 45.07 285: 49.90 286:113.47 287: 45.10 288: 64.31 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 7.1766137184126277 ................................................... : SETUP : :.................................................: : # frequencies 282 : : # 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 7.18 -2.58502 ( 0.04%) -1.63156 ( 99.96%) -1.63197 2 8.53 -2.48260 ( 0.08%) -1.58035 ( 99.92%) -1.58112 3 9.65 -2.40932 ( 0.14%) -1.54371 ( 99.86%) -1.54491 4 11.87 -2.28677 ( 0.32%) -1.48243 ( 99.68%) -1.48498 5 16.36 -2.09704 ( 1.13%) -1.38754 ( 98.87%) -1.39557 6 20.49 -1.96356 ( 2.74%) -1.32076 ( 97.26%) -1.33840 7 24.08 -1.86813 ( 5.10%) -1.27300 ( 94.90%) -1.30337 8 26.59 -1.80945 ( 7.40%) -1.24363 ( 92.60%) -1.28552 9 32.25 -1.69522 ( 14.76%) -1.18642 ( 85.24%) -1.26151 10 35.42 -1.63988 ( 20.11%) -1.15869 ( 79.89%) -1.25547 11 38.58 -1.58935 ( 26.17%) -1.13336 ( 73.83%) -1.25269 12 43.19 -1.52264 ( 35.77%) -1.09989 ( 64.23%) -1.25111 13 47.56 -1.46577 ( 45.02%) -1.07134 ( 54.98%) -1.24891 14 53.88 -1.39226 ( 57.42%) -1.03440 ( 42.58%) -1.23988 15 58.21 -1.34675 ( 64.75%) -1.01151 ( 35.25%) -1.22858 16 61.42 -1.31516 ( 69.48%) -0.99561 ( 30.52%) -1.21764 17 77.63 -1.17764 ( 85.32%) -0.92621 ( 14.68%) -1.14073 18 83.20 -1.13714 ( 88.46%) -0.90570 ( 11.54%) -1.11043 19 93.04 -1.07187 ( 92.30%) -0.87257 ( 7.70%) -1.05653 20 100.84 -1.02505 ( 94.30%) -0.84873 ( 5.70%) -1.01500 21 104.70 -1.00322 ( 95.06%) -0.83759 ( 4.94%) -0.99504 22 117.90 -0.93454 ( 96.87%) -0.80242 ( 3.13%) -0.93040 23 122.02 -0.91474 ( 97.26%) -0.79224 ( 2.74%) -0.91138 24 128.99 -0.88284 ( 97.79%) -0.77580 ( 2.21%) -0.88047 25 134.77 -0.85774 ( 98.14%) -0.76282 ( 1.86%) -0.85597 26 143.25 -0.82291 ( 98.54%) -0.74474 ( 1.46%) -0.82177 27 147.64 -0.80573 ( 98.70%) -0.73579 ( 1.30%) -0.80482 28 161.78 -0.75400 ( 99.10%) -0.70871 ( 0.90%) -0.75359 29 173.96 -0.71324 ( 99.32%) -0.68718 ( 0.68%) -0.71306 30 179.78 -0.69489 ( 99.41%) -0.67744 ( 0.59%) -0.69478 31 191.72 -0.65926 ( 99.54%) -0.65840 ( 0.46%) -0.65926 32 196.32 -0.64618 ( 99.58%) -0.65137 ( 0.42%) -0.64620 33 201.42 -0.63211 ( 99.62%) -0.64378 ( 0.38%) -0.63216 34 211.66 -0.60504 ( 99.69%) -0.62909 ( 0.31%) -0.60512 35 215.53 -0.59521 ( 99.71%) -0.62372 ( 0.29%) -0.59529 36 218.02 -0.58898 ( 99.72%) -0.62031 ( 0.28%) -0.58907 37 231.27 -0.55725 ( 99.78%) -0.60283 ( 0.22%) -0.55735 38 243.67 -0.52949 ( 99.82%) -0.58736 ( 0.18%) -0.52960 39 247.89 -0.52042 ( 99.83%) -0.58227 ( 0.17%) -0.52052 40 260.90 -0.49365 ( 99.87%) -0.56712 ( 0.13%) -0.49375 41 262.02 -0.49143 ( 99.87%) -0.56585 ( 0.13%) -0.49153 42 264.83 -0.48590 ( 99.87%) -0.56270 ( 0.13%) -0.48600 43 276.00 -0.46462 ( 99.89%) -0.55046 ( 0.11%) -0.46472 44 285.03 -0.44820 ( 99.91%) -0.54092 ( 0.09%) -0.44829 45 288.46 -0.44215 ( 99.91%) -0.53737 ( 0.09%) -0.44223 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.202E+26 28801.951 166.485 185.377 ROT 0.107E+09 888.752 2.981 39.713 INT 0.216E+34 29690.703 169.466 225.090 TR 0.201E+29 1481.254 4.968 45.728 TOT 31171.9571 174.4342 270.8175 1133.1005 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.496757E-01 0.844128E+00 0.128674E+00 0.715454E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.567877890215 Eh :: ::.................................................:: :: total energy -133.283331451311 Eh :: :: zero point energy 0.794452032687 Eh :: :: G(RRHO) w/o ZPVE -0.078998471590 Eh :: :: G(RRHO) contrib. 0.715453561097 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -133.283331451311 Eh | | TOTAL ENTHALPY -132.439203743053 Eh | | TOTAL FREE ENERGY -132.567877890215 Eh | | GRADIENT NORM 0.000284901183 Eh/α | | HOMO-LUMO GAP 2.027009382218 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:35.276 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.392 sec * cpu-time: 0 d, 0 h, 3 min, 35.870 sec * ratio c/w: 7.881 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.126 sec * cpu-time: 0 d, 0 h, 0 min, 0.917 sec * ratio c/w: 7.295 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.549 sec * cpu-time: 0 d, 0 h, 0 min, 36.303 sec * ratio c/w: 7.981 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.473 sec * cpu-time: 0 d, 0 h, 2 min, 57.001 sec * ratio c/w: 7.876 speedup