----------------------------------------------------------- | ===================== | | 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 12:32:53.754 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 268 : : # shells 162 : : # electrons 263 : : 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 -142.0812802 -0.142081E+03 0.513E+00 0.89 0.0 T 2 -140.9001893 0.118109E+01 0.633E+00 0.06 1.0 T 3 -143.5210640 -0.262087E+01 0.306E+00 0.68 1.0 T 4 -143.6376101 -0.116546E+00 0.138E+00 0.54 1.0 T 5 -143.6263767 0.112334E-01 0.891E-01 0.55 1.0 T 6 -143.6424491 -0.160724E-01 0.849E-01 0.57 1.0 T 7 -143.6467518 -0.430266E-02 0.332E-01 0.59 1.0 T 8 -143.6477084 -0.956620E-03 0.242E-01 0.59 1.0 T 9 -143.6485636 -0.855225E-03 0.705E-02 0.58 1.0 T 10 -143.6486682 -0.104621E-03 0.384E-02 0.58 1.0 T 11 -143.6486900 -0.218088E-04 0.307E-02 0.58 1.0 T 12 -143.6486949 -0.481877E-05 0.243E-02 0.58 1.0 T 13 -143.6487021 -0.721042E-05 0.130E-02 0.58 1.0 T 14 -143.6487066 -0.452828E-05 0.135E-02 0.58 1.0 T 15 -143.6487087 -0.208532E-05 0.545E-03 0.58 1.7 T 16 -143.6487089 -0.200944E-06 0.267E-03 0.58 3.5 T 17 -143.6487090 -0.624564E-07 0.162E-03 0.58 5.8 T 18 -143.6487090 -0.342609E-07 0.812E-04 0.58 11.6 T 19 -143.6487090 -0.132974E-07 0.654E-04 0.58 14.4 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0625854 -28.9144 ... ... ... ... 126 2.0000 -0.4198318 -11.4242 127 2.0000 -0.4177329 -11.3671 128 2.0000 -0.4132939 -11.2463 129 2.0000 -0.3919252 -10.6648 130 2.0000 -0.3820996 -10.3975 131 2.0000 -0.3646161 -9.9217 132 1.0000 -0.3206245 -8.7246 (HOMO) 133 0.0000 -0.2993748 -8.1464 (LUMO) 134 -0.2297850 -6.2528 135 -0.2135170 -5.8101 136 -0.1754142 -4.7733 137 -0.1686539 -4.5893 ... ... ... 268 2.1721873 59.1082 ------------------------------------------------------------- HL-Gap 0.0212497 Eh 0.5782 eV Fermi-level -0.3263100 Eh -8.8793 eV SCC (total) 0 d, 0 h, 0 min, 0.218 sec SCC setup ... 0 min, 0.002 sec ( 1.104%) Dispersion ... 0 min, 0.002 sec ( 0.827%) classical contributions ... 0 min, 0.000 sec ( 0.076%) integral evaluation ... 0 min, 0.009 sec ( 3.894%) iterations ... 0 min, 0.164 sec ( 74.953%) molecular gradient ... 0 min, 0.041 sec ( 18.686%) printout ... 0 min, 0.001 sec ( 0.445%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.038765343438 Eh :: :: total w/o Gsasa/hb -142.001084904614 Eh :: :: gradient norm 0.079705962039 Eh/a0 :: :: HOMO-LUMO gap 0.578234181061 eV :: ::.................................................:: :: SCC energy -143.648709001501 Eh :: :: -> isotropic ES 0.145364449515 Eh :: :: -> anisotropic ES 0.010012556297 Eh :: :: -> anisotropic XC 0.073256461695 Eh :: :: -> dispersion -0.149015383299 Eh :: :: -> Gsolv -0.088668621456 Eh :: :: -> Gelec -0.050988182632 Eh :: :: -> Gsasa -0.042204318695 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.599876591010 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 339 : : ANC micro-cycles 20 : : degrees of freedom 333 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2742561089836787E-002 Lowest eigenvalues of input Hessian 0.010000 0.012501 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012804 0.012832 0.012856 0.012976 0.013147 0.013226 0.013372 0.013508 0.013580 0.013698 Highest eigenvalues 1.295411 1.328873 1.337968 1.342410 1.422718 1.430140 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.6487090 -0.143649E+03 0.375E-04 0.58 0.0 T 2 -143.6487090 0.208709E-08 0.794E-04 0.58 11.8 T 3 -143.6487090 -0.489786E-08 0.209E-04 0.58 45.0 T SCC iter. ... 0 min, 0.027 sec gradient ... 0 min, 0.041 sec * total energy : -142.0387654 Eh change -0.1364393E-07 Eh gradient norm : 0.0797089 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3369628 α lambda -0.1424384E-01 maximum displ.: 0.0689757 α in ANC's #213, #137, #139, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.7143694 -0.143714E+03 0.141E-01 0.64 0.0 T 2 -143.7143363 0.330257E-04 0.173E-01 0.64 1.0 T 3 -143.7145052 -0.168892E-03 0.910E-02 0.64 1.0 T 4 -143.7144662 0.390443E-04 0.725E-02 0.64 1.0 T 5 -143.7145344 -0.682716E-04 0.181E-02 0.64 1.0 T 6 -143.7145352 -0.710238E-06 0.110E-02 0.64 1.0 T 7 -143.7145375 -0.238711E-05 0.495E-03 0.64 1.9 T 8 -143.7145379 -0.385402E-06 0.305E-03 0.64 3.1 T 9 -143.7145381 -0.152676E-06 0.231E-03 0.64 4.1 T 10 -143.7145381 -0.569477E-07 0.194E-03 0.64 4.9 T 11 -143.7145383 -0.121106E-06 0.144E-03 0.64 6.5 T 12 -143.7145383 -0.522165E-07 0.795E-04 0.64 11.8 T 13 -143.7145383 -0.148161E-07 0.462E-04 0.64 20.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.040 sec * total energy : -142.0484011 Eh change -0.9635714E-02 Eh gradient norm : 0.0340228 Eh/α predicted -0.7931549E-02 ( -17.69%) displ. norm : 0.3077730 α lambda -0.4611357E-02 maximum displ.: 0.0963924 α in ANC's #75, #41, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.7525081 -0.143753E+03 0.106E-01 0.68 0.0 T 2 -143.7524257 0.823760E-04 0.185E-01 0.67 1.0 T 3 -143.7525824 -0.156687E-03 0.478E-02 0.68 1.0 T 4 -143.7525781 0.429199E-05 0.408E-02 0.67 1.0 T 5 -143.7525884 -0.103168E-04 0.139E-02 0.67 1.0 T 6 -143.7525892 -0.764847E-06 0.618E-03 0.67 1.5 T 7 -143.7525899 -0.713297E-06 0.319E-03 0.67 2.9 T 8 -143.7525900 -0.110620E-06 0.263E-03 0.67 3.6 T 9 -143.7525900 -0.607071E-07 0.195E-03 0.67 4.8 T 10 -143.7525902 -0.124467E-06 0.133E-03 0.67 7.0 T 11 -143.7525902 -0.805482E-07 0.886E-04 0.67 10.6 T 12 -143.7525903 -0.263171E-07 0.714E-04 0.67 13.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.041 sec * total energy : -142.0510862 Eh change -0.2685174E-02 Eh gradient norm : 0.0088051 Eh/α predicted -0.2527340E-02 ( -5.88%) displ. norm : 0.2183732 α lambda -0.8512639E-03 maximum displ.: 0.0589489 α in ANC's #10, #9, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.7546680 -0.143755E+03 0.687E-02 0.69 0.0 T 2 -143.7545983 0.697147E-04 0.146E-01 0.69 1.0 T 3 -143.7546882 -0.899838E-04 0.211E-02 0.69 1.0 T 4 -143.7546854 0.285710E-05 0.249E-02 0.69 1.0 T 5 -143.7546893 -0.395087E-05 0.595E-03 0.69 1.6 T 6 -143.7546897 -0.409975E-06 0.289E-03 0.69 3.3 T 7 -143.7546899 -0.156615E-06 0.129E-03 0.69 7.3 T 8 -143.7546899 -0.363886E-08 0.106E-03 0.69 8.8 T 9 -143.7546899 -0.225306E-07 0.776E-04 0.69 12.1 T 10 -143.7546899 -0.225752E-07 0.491E-04 0.69 19.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.041 sec * total energy : -142.0516415 Eh change -0.5552275E-03 Eh gradient norm : 0.0081871 Eh/α predicted -0.4459769E-03 ( -19.68%) displ. norm : 0.3538040 α lambda -0.9448040E-03 maximum displ.: 0.1057969 α in ANC's #10, #9, #8, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.7518854 -0.143752E+03 0.145E-01 0.70 0.0 T 2 -143.7514774 0.407917E-03 0.343E-01 0.69 1.0 T 3 -143.7519834 -0.505940E-03 0.286E-02 0.70 1.0 T 4 -143.7519786 0.475397E-05 0.292E-02 0.70 1.0 T 5 -143.7519877 -0.907268E-05 0.143E-02 0.70 1.0 T 6 -143.7519889 -0.123737E-05 0.437E-03 0.70 2.2 T 7 -143.7519895 -0.559107E-06 0.185E-03 0.70 5.1 T 8 -143.7519896 -0.656519E-07 0.135E-03 0.70 7.0 T 9 -143.7519896 -0.211913E-07 0.142E-03 0.70 6.6 T 10 -143.7519896 -0.412561E-07 0.764E-04 0.70 12.3 T 11 -143.7519896 -0.161913E-07 0.514E-04 0.70 18.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.041 sec * total energy : -142.0520929 Eh change -0.4513965E-03 Eh gradient norm : 0.0112134 Eh/α predicted -0.5315492E-03 ( 17.76%) displ. norm : 0.2318965 α lambda -0.5499600E-03 maximum displ.: 0.0887746 α in ANC's #9, #10, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.7489878 -0.143749E+03 0.597E-02 0.71 0.0 T 2 -143.7489340 0.537571E-04 0.133E-01 0.70 1.0 T 3 -143.7490009 -0.668809E-04 0.153E-02 0.71 1.0 T 4 -143.7489997 0.123195E-05 0.176E-02 0.71 1.0 T 5 -143.7490014 -0.166528E-05 0.443E-03 0.71 2.1 T 6 -143.7490015 -0.166312E-06 0.237E-03 0.71 4.0 T 7 -143.7490016 -0.985552E-07 0.750E-04 0.71 12.5 T 8 -143.7490016 0.520799E-09 0.574E-04 0.71 16.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.040 sec * total energy : -142.0524988 Eh change -0.4059098E-03 Eh gradient norm : 0.0084559 Eh/α predicted -0.2897695E-03 ( -28.61%) displ. norm : 0.3675163 α lambda -0.6181494E-03 maximum displ.: 0.1564889 α in ANC's #9, #10, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.7476003 -0.143748E+03 0.877E-02 0.72 0.0 T 2 -143.7474863 0.114065E-03 0.196E-01 0.71 1.0 T 3 -143.7476303 -0.143979E-03 0.212E-02 0.72 1.0 T 4 -143.7476290 0.124278E-05 0.228E-02 0.72 1.0 T 5 -143.7476309 -0.188875E-05 0.825E-03 0.72 1.1 T 6 -143.7476315 -0.605072E-06 0.284E-03 0.72 3.3 T 7 -143.7476316 -0.101843E-06 0.145E-03 0.72 6.5 T 8 -143.7476316 -0.119487E-07 0.669E-04 0.72 14.1 T 9 -143.7476316 0.364625E-08 0.528E-04 0.72 17.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.040 sec * total energy : -142.0529681 Eh change -0.4693335E-03 Eh gradient norm : 0.0076657 Eh/α predicted -0.3508245E-03 ( -25.25%) displ. norm : 0.4712939 α lambda -0.5732545E-03 maximum displ.: 0.2122873 α in ANC's #9, #10, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.7481971 -0.143748E+03 0.106E-01 0.74 0.0 T 2 -143.7480172 0.179974E-03 0.241E-01 0.73 1.0 T 3 -143.7482379 -0.220781E-03 0.241E-02 0.74 1.0 T 4 -143.7482356 0.234245E-05 0.275E-02 0.74 1.0 T 5 -143.7482385 -0.290088E-05 0.846E-03 0.74 1.1 T 6 -143.7482392 -0.736491E-06 0.256E-03 0.74 3.7 T 7 -143.7482393 -0.483811E-07 0.173E-03 0.74 5.4 T 8 -143.7482393 -0.183830E-07 0.773E-04 0.74 12.2 T 9 -143.7482393 -0.342425E-08 0.559E-04 0.74 16.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.040 sec * total energy : -142.0534200 Eh change -0.4518426E-03 Eh gradient norm : 0.0077045 Eh/α predicted -0.3502944E-03 ( -22.47%) displ. norm : 0.5200505 α lambda -0.5448930E-03 maximum displ.: 0.2472204 α in ANC's #9, #10, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.7506615 -0.143751E+03 0.996E-02 0.76 0.0 T 2 -143.7505161 0.145361E-03 0.218E-01 0.76 1.0 T 3 -143.7506938 -0.177691E-03 0.254E-02 0.76 1.0 T 4 -143.7506912 0.257893E-05 0.301E-02 0.76 1.0 T 5 -143.7506945 -0.326217E-05 0.606E-03 0.76 1.6 T 6 -143.7506948 -0.365224E-06 0.296E-03 0.76 3.2 T 7 -143.7506949 -0.717709E-07 0.156E-03 0.76 6.0 T 8 -143.7506949 -0.279723E-07 0.908E-04 0.76 10.4 T 9 -143.7506950 -0.190540E-07 0.710E-04 0.76 13.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.040 sec * total energy : -142.0538489 Eh change -0.4289419E-03 Eh gradient norm : 0.0055951 Eh/α predicted -0.3461434E-03 ( -19.30%) displ. norm : 0.5297370 α lambda -0.4540008E-03 maximum displ.: 0.2601605 α in ANC's #9, #10, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.7525181 -0.143753E+03 0.903E-02 0.80 0.0 T 2 -143.7524050 0.113078E-03 0.194E-01 0.79 1.0 T 3 -143.7525430 -0.137996E-03 0.248E-02 0.80 1.0 T 4 -143.7525410 0.199975E-05 0.272E-02 0.80 1.0 T 5 -143.7525436 -0.256640E-05 0.466E-03 0.80 2.0 T 6 -143.7525437 -0.165121E-06 0.324E-03 0.80 2.9 T 7 -143.7525438 -0.105895E-06 0.150E-03 0.80 6.3 T 8 -143.7525439 -0.319782E-07 0.948E-04 0.80 9.9 T 9 -143.7525439 -0.210757E-07 0.774E-04 0.80 12.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.041 sec * total energy : -142.0541966 Eh change -0.3477100E-03 Eh gradient norm : 0.0040441 Eh/α predicted -0.2907035E-03 ( -16.39%) displ. norm : 0.4586442 α lambda -0.3766229E-03 maximum displ.: 0.2302050 α in ANC's #9, #6, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.7567120 -0.143757E+03 0.537E-02 0.81 0.0 T 2 -143.7566912 0.208026E-04 0.939E-02 0.82 1.0 T 3 -143.7567198 -0.285745E-04 0.219E-02 0.82 1.0 T 4 -143.7567183 0.143391E-05 0.170E-02 0.81 1.0 T 5 -143.7567202 -0.183602E-05 0.601E-03 0.82 1.6 T 6 -143.7567206 -0.411632E-06 0.152E-03 0.82 6.2 T 7 -143.7567206 -0.234747E-07 0.133E-03 0.82 7.1 T 8 -143.7567206 -0.287211E-07 0.929E-04 0.82 10.1 T 9 -143.7567207 -0.132594E-07 0.670E-04 0.82 14.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.040 sec * total energy : -142.0544176 Eh change -0.2209497E-03 Eh gradient norm : 0.0079018 Eh/α predicted -0.2279241E-03 ( 3.16%) displ. norm : 0.5077553 α lambda -0.3837029E-03 maximum displ.: 0.2489030 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.7532592 -0.143753E+03 0.918E-02 0.84 0.0 T 2 -143.7531387 0.120462E-03 0.197E-01 0.84 1.0 T 3 -143.7532885 -0.149808E-03 0.245E-02 0.84 1.0 T 4 -143.7532847 0.386109E-05 0.283E-02 0.85 1.0 T 5 -143.7532893 -0.459087E-05 0.512E-03 0.84 1.8 T 6 -143.7532895 -0.230465E-06 0.301E-03 0.84 3.1 T 7 -143.7532897 -0.217487E-06 0.119E-03 0.84 7.9 T 8 -143.7532897 0.344920E-08 0.855E-04 0.84 11.0 T 9 -143.7532897 -0.189725E-07 0.628E-04 0.84 15.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.040 sec * total energy : -142.0545906 Eh change -0.1730583E-03 Eh gradient norm : 0.0087742 Eh/α predicted -0.2413146E-03 ( 39.44%) displ. norm : 0.1630076 α lambda -0.2258647E-03 maximum displ.: 0.0898066 α in ANC's #3, #6, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.7545265 -0.143755E+03 0.232E-02 0.84 0.0 T 2 -143.7545210 0.554119E-05 0.403E-02 0.85 1.0 T 3 -143.7545294 -0.835864E-05 0.804E-03 0.84 1.2 T 4 -143.7545290 0.415711E-06 0.535E-03 0.84 1.8 T 5 -143.7545294 -0.481335E-06 0.312E-03 0.84 3.0 T 6 -143.7545295 -0.802377E-07 0.770E-04 0.84 12.2 T 7 -143.7545295 -0.638607E-09 0.724E-04 0.84 13.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0547764 Eh change -0.1858118E-03 Eh gradient norm : 0.0046209 Eh/α predicted -0.1159363E-03 ( -37.61%) displ. norm : 0.4388675 α lambda -0.3916005E-03 maximum displ.: 0.2496153 α in ANC's #3, #6, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.7541889 -0.143754E+03 0.508E-02 0.84 0.0 T 2 -143.7541719 0.169883E-04 0.808E-02 0.85 1.0 T 3 -143.7542007 -0.288145E-04 0.216E-02 0.84 1.0 T 4 -143.7541960 0.468695E-05 0.154E-02 0.84 1.0 T 5 -143.7542011 -0.502967E-05 0.942E-03 0.84 1.0 T 6 -143.7542016 -0.491907E-06 0.202E-03 0.84 4.7 T 7 -143.7542017 -0.949384E-07 0.147E-03 0.84 6.4 T 8 -143.7542017 -0.662881E-07 0.128E-03 0.84 7.4 T 9 -143.7542017 -0.251339E-07 0.105E-03 0.84 9.0 T 10 -143.7542018 -0.366534E-07 0.633E-04 0.84 14.9 T 11 -143.7542018 -0.733684E-08 0.540E-04 0.84 17.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -142.0550521 Eh change -0.2756643E-03 Eh gradient norm : 0.0039505 Eh/α predicted -0.2335133E-03 ( -15.29%) displ. norm : 0.3748477 α lambda -0.2081256E-03 maximum displ.: 0.2176244 α in ANC's #3, #9, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.7531517 -0.143753E+03 0.460E-02 0.85 0.0 T 2 -143.7531337 0.180365E-04 0.844E-02 0.85 1.0 T 3 -143.7531589 -0.252206E-04 0.172E-02 0.85 1.0 T 4 -143.7531547 0.420187E-05 0.148E-02 0.85 1.0 T 5 -143.7531592 -0.451048E-05 0.549E-03 0.85 1.7 T 6 -143.7531594 -0.174905E-06 0.131E-03 0.85 7.2 T 7 -143.7531595 -0.727723E-07 0.940E-04 0.85 10.0 T 8 -143.7531595 -0.213969E-07 0.705E-04 0.85 13.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.041 sec * total energy : -142.0552104 Eh change -0.1582634E-03 Eh gradient norm : 0.0060423 Eh/α predicted -0.1186871E-03 ( -25.01%) displ. norm : 0.3843014 α lambda -0.2226253E-03 maximum displ.: 0.2265640 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.7531252 -0.143753E+03 0.387E-02 0.86 0.0 T 2 -143.7531196 0.557170E-05 0.518E-02 0.86 1.0 T 3 -143.7531281 -0.844393E-05 0.210E-02 0.86 1.0 T 4 -143.7531268 0.131167E-05 0.918E-03 0.86 1.0 T 5 -143.7531286 -0.187582E-05 0.515E-03 0.86 1.8 T 6 -143.7531288 -0.164364E-06 0.118E-03 0.86 7.9 T 7 -143.7531288 -0.446649E-07 0.770E-04 0.86 12.2 T 8 -143.7531289 -0.166549E-07 0.719E-04 0.86 13.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -142.0553795 Eh change -0.1691867E-03 Eh gradient norm : 0.0045988 Eh/α predicted -0.1277562E-03 ( -24.49%) displ. norm : 0.3987981 α lambda -0.2279264E-03 maximum displ.: 0.2388660 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.7533249 -0.143753E+03 0.418E-02 0.87 0.0 T 2 -143.7533161 0.878009E-05 0.602E-02 0.87 1.0 T 3 -143.7533275 -0.113465E-04 0.215E-02 0.87 1.0 T 4 -143.7533270 0.526960E-06 0.113E-02 0.87 1.0 T 5 -143.7533281 -0.118807E-05 0.314E-03 0.87 3.0 T 6 -143.7533282 -0.534845E-07 0.975E-04 0.87 9.6 T 7 -143.7533282 -0.213116E-07 0.762E-04 0.87 12.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -142.0555550 Eh change -0.1754437E-03 Eh gradient norm : 0.0032026 Eh/α predicted -0.1320924E-03 ( -24.71%) displ. norm : 0.3848592 α lambda -0.1813507E-03 maximum displ.: 0.2345451 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.7539497 -0.143754E+03 0.368E-02 0.88 0.0 T 2 -143.7539461 0.361663E-05 0.434E-02 0.89 1.0 T 3 -143.7539506 -0.455107E-05 0.224E-02 0.88 1.0 T 4 -143.7539509 -0.268928E-06 0.136E-02 0.88 1.0 T 5 -143.7539516 -0.666525E-06 0.211E-03 0.88 4.5 T 6 -143.7539516 -0.368573E-07 0.948E-04 0.88 9.9 T 7 -143.7539516 -0.457015E-08 0.775E-04 0.88 12.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0556929 Eh change -0.1379352E-03 Eh gradient norm : 0.0029365 Eh/α predicted -0.1041104E-03 ( -24.52%) displ. norm : 0.3237529 α lambda -0.1279437E-03 maximum displ.: 0.2007779 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.7546998 -0.143755E+03 0.288E-02 0.89 0.0 T 2 -143.7546984 0.134601E-05 0.297E-02 0.90 1.0 T 3 -143.7547001 -0.172250E-05 0.200E-02 0.89 1.0 T 4 -143.7547004 -0.283861E-06 0.995E-03 0.89 1.0 T 5 -143.7547010 -0.592872E-06 0.242E-03 0.89 3.9 T 6 -143.7547011 -0.449611E-07 0.848E-04 0.89 11.1 T 7 -143.7547011 -0.718074E-08 0.693E-04 0.89 13.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -142.0557902 Eh change -0.9730553E-04 Eh gradient norm : 0.0029269 Eh/α predicted -0.7067954E-04 ( -27.36%) displ. norm : 0.2985718 α lambda -0.1002675E-03 maximum displ.: 0.1843761 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.7545343 -0.143755E+03 0.274E-02 0.90 0.0 T 2 -143.7545317 0.260646E-05 0.364E-02 0.91 1.0 T 3 -143.7545354 -0.369572E-05 0.153E-02 0.90 1.0 T 4 -143.7545353 0.828542E-07 0.104E-02 0.90 1.0 T 5 -143.7545357 -0.424819E-06 0.254E-03 0.90 3.7 T 6 -143.7545358 -0.556875E-07 0.724E-04 0.90 13.0 T 7 -143.7545358 -0.358165E-08 0.668E-04 0.90 14.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -142.0558666 Eh change -0.7635193E-04 Eh gradient norm : 0.0027467 Eh/α predicted -0.5460566E-04 ( -28.48%) displ. norm : 0.2816372 α lambda -0.9001957E-04 maximum displ.: 0.1746546 α in ANC's #3, #2, #8, ... * RMSD in coord.: 0.5231076 α energy gain -0.1710123E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0004067566776340E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010063 0.010076 0.010210 0.010337 0.010378 0.010531 0.010599 0.010865 0.010938 0.011079 0.011175 Highest eigenvalues 1.298344 1.384964 1.387866 1.406433 1.458878 1.471821 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.7553262 -0.143755E+03 0.243E-02 0.91 0.0 T 2 -143.7553247 0.146808E-05 0.296E-02 0.91 1.0 T 3 -143.7553270 -0.233493E-05 0.150E-02 0.91 1.0 T 4 -143.7553271 -0.925772E-07 0.687E-03 0.91 1.4 T 5 -143.7553274 -0.330354E-06 0.301E-03 0.91 3.1 T 6 -143.7553275 -0.698872E-07 0.975E-04 0.91 9.6 T 7 -143.7553275 -0.122512E-07 0.944E-04 0.91 10.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0559319 Eh change -0.6533954E-04 Eh gradient norm : 0.0022767 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0510108 α lambda -0.4509258E-04 maximum displ.: 0.0189519 α in ANC's #33, #16, #29, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.7549241 -0.143755E+03 0.132E-02 0.91 0.0 T 2 -143.7549221 0.196316E-05 0.265E-02 0.91 1.0 T 3 -143.7549246 -0.250876E-05 0.441E-03 0.91 2.1 T 4 -143.7549244 0.172702E-06 0.483E-03 0.91 1.9 T 5 -143.7549246 -0.200228E-06 0.853E-04 0.91 11.0 T 6 -143.7549246 -0.144885E-07 0.500E-04 0.91 18.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.041 sec * total energy : -142.0559668 Eh change -0.3484589E-04 Eh gradient norm : 0.0012895 Eh/α predicted -0.2261725E-04 ( -35.09%) displ. norm : 0.2689137 α lambda -0.1110436E-03 maximum displ.: 0.0956321 α in ANC's #33, #16, #26, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.7529522 -0.143753E+03 0.818E-02 0.91 0.0 T 2 -143.7528629 0.893523E-04 0.176E-01 0.91 1.0 T 3 -143.7529724 -0.109527E-03 0.220E-02 0.91 1.0 T 4 -143.7529669 0.549608E-05 0.262E-02 0.92 1.0 T 5 -143.7529729 -0.606145E-05 0.341E-03 0.91 2.8 T 6 -143.7529731 -0.196822E-06 0.210E-03 0.91 4.5 T 7 -143.7529732 -0.702728E-07 0.104E-03 0.91 9.1 T 8 -143.7529732 -0.566908E-08 0.109E-03 0.91 8.6 T 9 -143.7529732 -0.184327E-07 0.673E-04 0.91 14.0 T 10 -143.7529733 -0.197662E-07 0.433E-04 0.91 21.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.041 sec * total energy : -142.0560094 Eh change -0.4263655E-04 Eh gradient norm : 0.0042309 Eh/α predicted -0.5730687E-04 ( 34.41%) displ. norm : 0.0380303 α lambda -0.5432854E-04 maximum displ.: 0.0122233 α in ANC's #2, #10, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.7539878 -0.143754E+03 0.134E-02 0.91 0.0 T 2 -143.7539851 0.265725E-05 0.282E-02 0.91 1.0 T 3 -143.7539888 -0.362591E-05 0.351E-03 0.91 2.7 T 4 -143.7539885 0.213917E-06 0.420E-03 0.91 2.2 T 5 -143.7539888 -0.239940E-06 0.163E-03 0.91 5.8 T 6 -143.7539888 -0.391621E-07 0.444E-04 0.91 21.2 T 7 -143.7539888 -0.148998E-08 0.370E-04 0.91 25.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0560489 Eh change -0.3950093E-04 Eh gradient norm : 0.0024364 Eh/α predicted -0.2723949E-04 ( -31.04%) displ. norm : 0.0779289 α lambda -0.5077950E-04 maximum displ.: 0.0284957 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.7552939 -0.143755E+03 0.181E-02 0.91 0.0 T 2 -143.7552900 0.382338E-05 0.364E-02 0.91 1.0 T 3 -143.7552951 -0.509753E-05 0.555E-03 0.91 1.7 T 4 -143.7552948 0.354270E-06 0.690E-03 0.91 1.4 T 5 -143.7552952 -0.398588E-06 0.173E-03 0.91 5.4 T 6 -143.7552952 -0.582652E-07 0.658E-04 0.91 14.3 T 7 -143.7552952 -0.378080E-08 0.496E-04 0.91 19.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0560838 Eh change -0.3486044E-04 Eh gradient norm : 0.0010511 Eh/α predicted -0.2554481E-04 ( -26.72%) displ. norm : 0.1832665 α lambda -0.3405166E-04 maximum displ.: 0.0672520 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.7557292 -0.143756E+03 0.235E-02 0.92 0.0 T 2 -143.7557286 0.591348E-06 0.206E-02 0.92 1.0 T 3 -143.7557290 -0.389053E-06 0.188E-02 0.92 1.0 T 4 -143.7557292 -0.213353E-06 0.617E-03 0.91 1.5 T 5 -143.7557301 -0.829540E-06 0.226E-03 0.92 4.2 T 6 -143.7557301 -0.376609E-07 0.707E-04 0.92 13.3 T 7 -143.7557301 -0.123362E-08 0.589E-04 0.92 16.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0561198 Eh change -0.3603465E-04 Eh gradient norm : 0.0020111 Eh/α predicted -0.1731671E-04 ( -51.94%) displ. norm : 0.1708563 α lambda -0.3775549E-04 maximum displ.: 0.0621698 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.7552876 -0.143755E+03 0.227E-02 0.92 0.0 T 2 -143.7552868 0.803302E-06 0.208E-02 0.92 1.0 T 3 -143.7552869 -0.969949E-07 0.189E-02 0.92 1.0 T 4 -143.7552879 -0.951057E-06 0.264E-03 0.92 3.6 T 5 -143.7552879 -0.747640E-07 0.610E-04 0.92 15.4 T 6 -143.7552879 -0.248650E-08 0.416E-04 0.92 22.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.041 sec * total energy : -142.0561518 Eh change -0.3201981E-04 Eh gradient norm : 0.0017500 Eh/α predicted -0.1944730E-04 ( -39.26%) displ. norm : 0.4457052 α lambda -0.5644496E-04 maximum displ.: 0.1700935 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.7537173 -0.143754E+03 0.594E-02 0.92 0.0 T 2 -143.7537098 0.744811E-05 0.591E-02 0.92 1.0 T 3 -143.7537142 -0.439577E-05 0.452E-02 0.92 1.0 T 4 -143.7537193 -0.505990E-05 0.733E-03 0.92 1.3 T 5 -143.7537197 -0.419942E-06 0.129E-03 0.92 7.3 T 6 -143.7537197 -0.146495E-07 0.773E-04 0.92 12.2 T 7 -143.7537197 -0.669070E-08 0.549E-04 0.92 17.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0561993 Eh change -0.4748955E-04 Eh gradient norm : 0.0018027 Eh/α predicted -0.3071479E-04 ( -35.32%) displ. norm : 0.1256406 α lambda -0.2063242E-04 maximum displ.: 0.0558069 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.7545622 -0.143755E+03 0.136E-02 0.92 0.0 T 2 -143.7545619 0.297245E-06 0.138E-02 0.92 1.0 T 3 -143.7545622 -0.333547E-06 0.984E-03 0.92 1.0 T 4 -143.7545623 -0.119612E-06 0.314E-03 0.92 3.0 T 5 -143.7545625 -0.150210E-06 0.117E-03 0.92 8.0 T 6 -143.7545625 -0.144965E-07 0.630E-04 0.92 14.9 T 7 -143.7545625 -0.387541E-08 0.557E-04 0.92 16.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -142.0562248 Eh change -0.2544937E-04 Eh gradient norm : 0.0011584 Eh/α predicted -0.1039902E-04 ( -59.14%) displ. norm : 0.2592805 α lambda -0.4267519E-04 maximum displ.: 0.1174165 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.7556308 -0.143756E+03 0.264E-02 0.91 0.0 T 2 -143.7556296 0.124518E-05 0.278E-02 0.91 1.0 T 3 -143.7556310 -0.139110E-05 0.189E-02 0.91 1.0 T 4 -143.7556314 -0.476731E-06 0.538E-03 0.91 1.7 T 5 -143.7556319 -0.433758E-06 0.210E-03 0.91 4.5 T 6 -143.7556319 -0.355370E-07 0.114E-03 0.91 8.3 T 7 -143.7556319 -0.178642E-07 0.967E-04 0.91 9.7 T 8 -143.7556319 -0.283348E-07 0.725E-04 0.91 13.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -142.0562683 Eh change -0.4350632E-04 Eh gradient norm : 0.0012455 Eh/α predicted -0.2198050E-04 ( -49.48%) displ. norm : 0.3106899 α lambda -0.3412099E-04 maximum displ.: 0.1385976 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.7551665 -0.143755E+03 0.332E-02 0.91 0.0 T 2 -143.7551631 0.337887E-05 0.398E-02 0.91 1.0 T 3 -143.7551669 -0.378563E-05 0.210E-02 0.91 1.0 T 4 -143.7551673 -0.429912E-06 0.808E-03 0.91 1.2 T 5 -143.7551678 -0.435428E-06 0.191E-03 0.91 4.9 T 6 -143.7551678 -0.241753E-07 0.834E-04 0.91 11.3 T 7 -143.7551678 -0.418947E-08 0.831E-04 0.91 11.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0563002 Eh change -0.3189384E-04 Eh gradient norm : 0.0015300 Eh/α predicted -0.1779463E-04 ( -44.21%) displ. norm : 0.2558517 α lambda -0.2644638E-04 maximum displ.: 0.1170089 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.7548716 -0.143755E+03 0.270E-02 0.91 0.0 T 2 -143.7548683 0.330635E-05 0.371E-02 0.92 1.0 T 3 -143.7548724 -0.406064E-05 0.148E-02 0.91 1.0 T 4 -143.7548721 0.271094E-06 0.102E-02 0.91 1.0 T 5 -143.7548727 -0.626897E-06 0.147E-03 0.91 6.4 T 6 -143.7548728 -0.194678E-07 0.810E-04 0.91 11.6 T 7 -143.7548728 -0.891328E-08 0.745E-04 0.92 12.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -142.0563303 Eh change -0.3011524E-04 Eh gradient norm : 0.0012436 Eh/α predicted -0.1360843E-04 ( -54.81%) displ. norm : 0.3572565 α lambda -0.3480536E-04 maximum displ.: 0.1597316 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.7542989 -0.143754E+03 0.422E-02 0.92 0.0 T 2 -143.7542869 0.119638E-04 0.686E-02 0.92 1.0 T 3 -143.7543022 -0.152867E-04 0.198E-02 0.92 1.0 T 4 -143.7543011 0.113503E-05 0.121E-02 0.92 1.0 T 5 -143.7543026 -0.151134E-05 0.345E-03 0.92 2.7 T 6 -143.7543027 -0.130842E-06 0.814E-04 0.92 11.6 T 7 -143.7543027 -0.925411E-10 0.888E-04 0.92 10.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -142.0563647 Eh change -0.3439124E-04 Eh gradient norm : 0.0010829 Eh/α predicted -0.1839261E-04 ( -46.52%) displ. norm : 0.1915333 α lambda -0.1919454E-04 maximum displ.: 0.0862577 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.7546203 -0.143755E+03 0.240E-02 0.92 0.0 T 2 -143.7546154 0.486508E-05 0.436E-02 0.93 1.0 T 3 -143.7546221 -0.667885E-05 0.946E-03 0.93 1.0 T 4 -143.7546214 0.756226E-06 0.111E-02 0.92 1.0 T 5 -143.7546222 -0.859106E-06 0.256E-03 0.93 3.7 T 6 -143.7546223 -0.874809E-07 0.963E-04 0.93 9.8 T 7 -143.7546223 -0.135636E-07 0.890E-04 0.93 10.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0563838 Eh change -0.1909716E-04 Eh gradient norm : 0.0008813 Eh/α predicted -0.9754922E-05 ( -48.92%) displ. norm : 0.1779693 α lambda -0.1423494E-04 maximum displ.: 0.0845013 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.7546854 -0.143755E+03 0.235E-02 0.93 0.0 T 2 -143.7546809 0.442242E-05 0.411E-02 0.93 1.0 T 3 -143.7546868 -0.586250E-05 0.100E-02 0.93 1.0 T 4 -143.7546861 0.719062E-06 0.852E-03 0.93 1.1 T 5 -143.7546869 -0.808014E-06 0.210E-03 0.93 4.5 T 6 -143.7546870 -0.513325E-07 0.566E-04 0.93 16.6 T 7 -143.7546870 -0.627315E-08 0.506E-04 0.93 18.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.041 sec * total energy : -142.0563999 Eh change -0.1618923E-04 Eh gradient norm : 0.0008741 Eh/α predicted -0.7220186E-05 ( -55.40%) displ. norm : 0.1804856 α lambda -0.1926569E-04 maximum displ.: 0.0841184 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.7551470 -0.143755E+03 0.229E-02 0.93 0.0 T 2 -143.7551433 0.375568E-05 0.382E-02 0.94 1.0 T 3 -143.7551486 -0.534274E-05 0.103E-02 0.94 1.0 T 4 -143.7551479 0.755579E-06 0.723E-03 0.94 1.3 T 5 -143.7551488 -0.924760E-06 0.286E-03 0.94 3.3 T 6 -143.7551488 -0.425416E-07 0.938E-04 0.94 10.0 T 7 -143.7551489 -0.195181E-07 0.771E-04 0.94 12.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0564193 Eh change -0.1939910E-04 Eh gradient norm : 0.0008636 Eh/α predicted -0.9773379E-05 ( -49.62%) displ. norm : 0.1771854 α lambda -0.1571217E-04 maximum displ.: 0.0895759 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.7548133 -0.143755E+03 0.217E-02 0.94 0.0 T 2 -143.7548115 0.174545E-05 0.275E-02 0.94 1.0 T 3 -143.7548140 -0.249344E-05 0.130E-02 0.94 1.0 T 4 -143.7548135 0.489215E-06 0.709E-03 0.94 1.3 T 5 -143.7548143 -0.793186E-06 0.238E-03 0.94 3.9 T 6 -143.7548143 -0.175116E-07 0.650E-04 0.94 14.5 T 7 -143.7548143 -0.146231E-07 0.379E-04 0.94 24.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -142.0564342 Eh change -0.1487332E-04 Eh gradient norm : 0.0009246 Eh/α predicted -0.7969972E-05 ( -46.41%) displ. norm : 0.1116890 α lambda -0.1103559E-04 maximum displ.: 0.0501922 α in ANC's #1, #8, #17, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.7552504 -0.143755E+03 0.133E-02 0.94 0.0 T 2 -143.7552503 0.282747E-07 0.103E-02 0.94 1.0 T 3 -143.7552500 0.278888E-06 0.121E-02 0.94 1.0 T 4 -143.7552505 -0.463821E-06 0.347E-03 0.94 2.7 T 5 -143.7552506 -0.126818E-06 0.148E-03 0.94 6.3 T 6 -143.7552507 -0.176545E-07 0.533E-04 0.94 17.6 T 7 -143.7552507 -0.300258E-08 0.454E-04 0.94 20.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.041 sec * total energy : -142.0564437 Eh change -0.9492269E-05 Eh gradient norm : 0.0009087 Eh/α predicted -0.5548530E-05 ( -41.55%) displ. norm : 0.0631985 α lambda -0.5526579E-05 maximum displ.: 0.0390782 α in ANC's #1, #17, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.7549461 -0.143755E+03 0.759E-03 0.94 0.0 T 2 -143.7549459 0.176781E-06 0.809E-03 0.94 1.2 T 3 -143.7549461 -0.208341E-06 0.519E-03 0.94 1.8 T 4 -143.7549461 0.303788E-08 0.314E-03 0.94 3.0 T 5 -143.7549462 -0.857151E-07 0.562E-04 0.94 16.8 T 6 -143.7549462 -0.429935E-09 0.370E-04 0.94 25.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.041 sec * total energy : -142.0564491 Eh change -0.5341734E-05 Eh gradient norm : 0.0005302 Eh/α predicted -0.2768800E-05 ( -48.17%) displ. norm : 0.0462402 α lambda -0.4116733E-05 maximum displ.: 0.0265690 α in ANC's #1, #17, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.7549320 -0.143755E+03 0.629E-03 0.94 0.0 T 2 -143.7549319 0.588720E-07 0.540E-03 0.94 1.7 T 3 -143.7549319 0.289497E-07 0.545E-03 0.94 1.7 T 4 -143.7549320 -0.118238E-06 0.105E-03 0.94 9.0 T 5 -143.7549320 -0.690972E-08 0.395E-04 0.94 23.8 T 6 -143.7549320 -0.114031E-08 0.229E-04 0.94 41.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.041 sec * total energy : -142.0564534 Eh change -0.4382786E-05 Eh gradient norm : 0.0004135 Eh/α predicted -0.2065210E-05 ( -52.88%) displ. norm : 0.0557045 α lambda -0.3970152E-05 maximum displ.: 0.0312406 α in ANC's #1, #17, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0176881 Eh -11.0994 kcal/mol total RMSD : 0.6752026 a0 0.3573 Å total power (kW/mol): -1.1610021 (step) -8.7708 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.295 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.388 sec ( 7.333%) ANC generation ... 0 min, 0.019 sec ( 0.350%) coordinate transformation ... 0 min, 0.003 sec ( 0.064%) single point calculation ... 0 min, 4.819 sec ( 91.013%) optimization log ... 0 min, 0.014 sec ( 0.270%) hessian update ... 0 min, 0.003 sec ( 0.050%) rational function ... 0 min, 0.011 sec ( 0.208%) ================ final structure: ================ 113 xtb: 6.5.1 (b24c23e) N -2.75615680566791 -3.73001994327640 2.79475169575844 C -1.90068173980855 -4.68746928225369 2.10002538037054 C -2.32719609468620 -6.12311081550170 2.39787939393544 N -3.75617168820805 -6.10313997678260 2.69986623676104 C -4.51873499629186 -5.96093306206828 1.46500796684269 C -5.90812260286207 -5.44934413462218 1.80989289621555 N -5.85024114036658 -4.51138479292547 2.92492065008414 Mo -4.17070143347365 -4.39890076202701 4.00514406334961 N -3.27366230640108 -5.74657083510730 5.14688288238607 C -3.53369343273794 -7.14718297619032 4.85991261547824 C -4.15831228478448 -7.27860777177719 3.46539966732500 H -4.20239965467257 -7.59303928229125 5.61015467966255 H -2.60435662779465 -7.72746940904590 4.87284609710950 H -5.24891684647997 -7.29093027837293 3.53434590265728 H -3.82978921411863 -8.20756018088380 2.97932747457857 H -6.31747831318805 -4.97547727415059 0.91059311848879 H -6.56253273143214 -6.30100911053042 2.05156403609194 H -4.01366934201586 -5.22888385516324 0.83091474913183 H -4.57829929961126 -6.91305870701338 0.91910805925973 H -0.85478728304076 -4.57039188404130 2.40666446186874 H -1.94128513507362 -4.51281614914084 1.01696222480705 H -1.78639240723446 -6.49647983937440 3.26723582148408 H -2.10915737704427 -6.78443297642822 1.54879303125377 C -2.56845472682240 -2.37018911409361 2.25315231946840 C -1.10252594862460 -2.03238656499930 1.88624659491249 C -0.07380700652312 -2.03881487688700 3.01793223696233 C 1.28574544727543 -1.59527515285619 2.47197793643227 C 2.41200373394773 -1.74353111714199 3.47971958914665 Cl 2.82113521658148 -3.47227369835946 3.74166443881026 C -3.09910235287616 -1.33924734599041 3.25899975347829 C -3.13638847270451 0.08990100202606 2.71647615300147 C -3.99838470527661 0.17031151593443 1.46053488525255 C -3.53538448788671 -0.83572545921999 0.41175326010473 C -3.44335676209719 -2.25246920670895 0.97775249349350 C -7.21664671678202 -4.16155979070738 3.36228884080611 C -7.74385806991626 -5.26745845365956 4.32638061526412 C -6.89525866298026 -5.45519020839588 5.57769159438909 C -7.12543969320810 -6.80001230355624 6.27315456479348 C -8.52632510505792 -6.89589842282369 6.86049900851551 Cl -8.71413792502988 -8.43578748769720 7.77696239254358 C -7.29039724213620 -2.79713986690587 4.07489163360998 C -7.02808720267862 -1.62915815743245 3.12765990868750 C -8.05691027037351 -1.58307395066274 2.00627341120237 C -8.01350758864079 -2.90467912268129 1.25063646470329 C -8.26110522984486 -4.06145787765853 2.21623850221528 C -2.52681175764203 -5.50635512102683 6.39812873605554 C -3.56393586712306 -5.53991483815074 7.55602687750195 C -3.11247499050709 -5.00656938811567 8.91463266931851 C -4.23324156717714 -5.13792379797320 9.94722469303507 C -3.82335083314432 -4.61641619840632 11.31409738076400 Cl -2.50261365336696 -5.61108332947750 12.02717109129368 C -1.43403546094815 -6.55536899625257 6.70949318807235 C -0.19297653954141 -6.34260464103161 5.84967589620235 C 0.53457652255902 -5.06699330085447 6.28921525167869 C -0.44143288870066 -4.07784702246581 6.93230368464218 C -1.81799657798893 -4.13451973046292 6.27000462594272 H -0.75630322644760 -2.69531315652346 1.09345009182171 H -1.10536890287778 -1.03069521722287 1.46141515599583 H 0.02720264291820 -3.03020071214173 3.45921505085194 H -0.37149734007098 -1.35050646243433 3.80839895013310 H 1.53391821017501 -2.17161013307321 1.57830453816537 H 1.23821101901611 -0.54206210418361 2.18512117533174 H 2.14347525609067 -1.33778028465915 4.45436014626139 H 3.32787318306098 -1.27296812708956 3.12264195370901 H -4.12384634910317 -1.62689925437428 3.50630994442642 H -2.49100341997857 -1.37451326747821 4.16445489558659 H -2.13017658983598 0.44893565175881 2.50054603589009 H -3.55307455532495 0.74595864964357 3.48402337082061 H -3.95449790448374 1.17892576726410 1.04477024798173 H -5.03752286138331 -0.03086264443387 1.72291522896071 H -2.56731493334221 -0.53020702540020 0.01204266618533 H -4.23880956494157 -0.83748125330184 -0.42433474184033 H -3.05244942592718 -2.90547341564935 0.19484202101453 H -4.44596372068362 -2.60370895848060 1.24543691193258 H -8.76310066042327 -5.01036038238539 4.61208525088934 H -7.79017527212980 -6.21206880801314 3.78002842894057 H -7.10631909156963 -4.65480883378243 6.28967091595786 H -5.82563755925046 -5.38830535073761 5.27801504420519 H -6.40486944893402 -6.91579601125372 7.08372828390664 H -6.97991152928810 -7.62163211646929 5.57008687294092 H -9.29357402920964 -6.90635453033348 6.08913488502304 H -8.71926845835236 -6.09065817729141 7.56816514720908 H -6.58054929992501 -2.74790021524269 4.89822539400518 H -8.29389927357834 -2.69384553786868 4.49280591502219 H -7.04090347843456 -0.69410139119276 3.69113811037767 H -6.03716499344680 -1.75771220381946 2.68877129573427 H -7.84518620252601 -0.75262319551907 1.32999229574913 H -9.05487726168388 -1.42704020891377 2.42255805656705 H -7.04016828323845 -3.00151600397048 0.76639525542227 H -8.77748221340756 -2.92143606980198 0.47030494660937 H -8.35079055717790 -4.99999387635809 1.67109148940139 H -9.22917282778354 -3.88883785037641 2.69149530525669 H -4.44234446600442 -4.96860723536870 7.24342941766261 H -3.87385619308035 -6.57941246970058 7.68708697609208 H -2.25263433367689 -5.56582806323562 9.28113033034045 H -2.82739129519032 -3.95728140843235 8.83845205175526 H -4.53180250213037 -6.18370306301296 10.03891237412702 H -5.10556355245051 -4.56217665889730 9.62851771638663 H -3.43962143479422 -3.59838768125038 11.25732173712131 H -4.65002036158537 -4.66318146858362 12.02198142738851 H -1.81195338837139 -7.57189476285448 6.62064509303283 H -1.14445526891778 -6.43665481012386 7.75218350374944 H -0.48250624969064 -6.25322714224952 4.80188807313602 H 0.47426898617204 -7.20228875098283 5.93336403164798 H 1.31959795873563 -5.31148091177807 7.00739434188524 H 1.02026576680158 -4.60963635904657 5.42756800558854 H -0.04648339050344 -3.06476909197664 6.84034445803975 H -0.53502003951782 -4.28615634715636 7.99774042618188 H -2.44203376445015 -3.35543792858434 6.70682202667943 H -1.69510100696743 -3.91620490086883 5.20287921758391 N -4.45867880721595 -3.10477127969626 5.39223162749451 H -5.04309859855389 -3.23482666373089 6.22143172832590 H -4.00882299296456 -2.20366996775242 5.54166710217664 Bond Distances (Angstroems) --------------------------- N1-C2=1.4599 N1-Mo8=1.9782 N1-C24=1.4757 C2-N1=1.4599 C2-C3=1.5270 C2-H20=1.0962 C2-H21=1.0978 C3-C2=1.5270 C3-N4=1.4607 C3-H22=1.0898 C3-H23=1.0981 N4-C3=1.4607 N4-C5=1.4583 N4-Mo8=2.1863 N4-C11=1.4593 C5-N4=1.4583 C5-C6=1.5202 C5-H18=1.0923 C5-H19=1.0991 C6-C5=1.5202 C6-N7=1.4582 C6-H16=1.0958 C6-H17=1.1009 N7-C6=1.4582 N7-Mo8=2.0001 N7-C35=1.4767 Mo8-N1=1.9782 Mo8-N4=2.1863 Mo8-N7=2.0001 Mo8-N9=1.9810 Mo8-H78=2.3104 Mo8-N111=1.9188 N9-Mo8=1.9810 N9-C10=1.4532 N9-C46=1.4769 C10-N9=1.4532 C10-C11=1.5337 C10-H12=1.0995 C10-H13=1.0957 C11-N4=1.4593 C11-C10=1.5337 C11-H14=1.0929 C11-H15=1.0987 H12-C10=1.0995 H13-C10=1.0957 H14-C11=1.0929 H15-C11=1.0987 H16-C6=1.0958 H17-C6=1.1009 H18-C5=1.0923 H19-C5=1.0991 H20-C2=1.0962 H21-C2=1.0978 H22-C3=1.0898 H23-C3=1.0981 C24-N1=1.4757 C24-C25=1.5484 C24-C30=1.5350 C24-C34=1.5511 C25-C24=1.5484 C25-C26=1.5294 C25-H57=1.0899 C25-H58=1.0881 C26-C25=1.5294 C26-C27=1.5307 C26-H59=1.0899 C26-H60=1.0896 C27-C26=1.5307 C27-C28=1.5185 C27-H61=1.0920 C27-H62=1.0926 C28-C27=1.5185 C28-Cl29=1.7957 C28-H63=1.0893 C28-H64=1.0898 Cl29-C28=1.7957 C30-C24=1.5350 C30-C31=1.5291 C30-H65=1.0927 C30-H66=1.0913 C31-C30=1.5291 C31-C32=1.5254 C31-H67=1.0900 C31-H68=1.0923 C32-C31=1.5254 C32-C33=1.5253 C32-H69=1.0918 C32-H70=1.0905 C33-C32=1.5253 C33-C34=1.5284 C33-H71=1.0910 C33-H72=1.0926 C34-C24=1.5511 C34-C33=1.5284 C34-H73=1.0919 C34-H74=1.0956 C35-N7=1.4767 C35-C36=1.5590 C35-C41=1.5411 C35-C45=1.5538 C36-C35=1.5590 C36-C37=1.5235 C36-H75=1.0893 C36-H76=1.0922 C37-C36=1.5235 C37-C38=1.5314 C37-H77=1.0918 C37-H78=1.1128 C38-C37=1.5314 C38-C39=1.5221 C38-H79=1.0907 C38-H80=1.0911 C39-C38=1.5221 C39-Cl40=1.8018 C39-H81=1.0880 C39-H82=1.0892 Cl40-C39=1.8018 C41-C35=1.5411 C41-C42=1.5265 C41-H83=1.0882 C41-H84=1.0919 C42-C41=1.5265 C42-C43=1.5225 C42-H85=1.0918 C42-H86=1.0914 C43-C42=1.5225 C43-C44=1.5230 C43-H87=1.0917 C43-H88=1.0925 C44-C43=1.5230 C44-C45=1.5270 C44-H89=1.0914 C44-H90=1.0922 C45-C35=1.5538 C45-C44=1.5270 C45-H91=1.0891 C45-H92=1.0922 C46-N9=1.4769 C46-C47=1.5548 C46-C52=1.5465 C46-C56=1.5494 C47-C46=1.5548 C47-C48=1.5278 C47-H93=1.0935 C47-H94=1.0926 C48-C47=1.5278 C48-C49=1.5296 C48-H95=1.0892 C48-H96=1.0900 C49-C48=1.5296 C49-C50=1.5193 C49-H97=1.0914 C49-H98=1.0927 C50-C49=1.5193 C50-Cl51=1.8006 C50-H99=1.0894 C50-H100=1.0893 Cl51-C50=1.8006 C52-C46=1.5465 C52-C53=1.5247 C52-H101=1.0881 C52-H102=1.0886 C53-C52=1.5247 C53-C54=1.5329 C53-H103=1.0907 C53-H104=1.0915 C54-C53=1.5329 C54-C55=1.5312 C54-H105=1.0917 C54-H106=1.0897 C55-C54=1.5312 C55-C56=1.5287 C55-H107=1.0912 C55-H108=1.0896 C56-C46=1.5494 C56-C55=1.5287 C56-H109=1.0896 C56-H110=1.0961 H57-C25=1.0899 H58-C25=1.0881 H59-C26=1.0899 H60-C26=1.0896 H61-C27=1.0920 H62-C27=1.0926 H63-C28=1.0893 H64-C28=1.0898 H65-C30=1.0927 H66-C30=1.0913 H67-C31=1.0900 H68-C31=1.0923 H69-C32=1.0918 H70-C32=1.0905 H71-C33=1.0910 H72-C33=1.0926 H73-C34=1.0919 H74-C34=1.0956 H75-C36=1.0893 H76-C36=1.0922 H77-C37=1.0918 H78-Mo8=2.3104 H78-C37=1.1128 H79-C38=1.0907 H80-C38=1.0911 H81-C39=1.0880 H82-C39=1.0892 H83-C41=1.0882 H84-C41=1.0919 H85-C42=1.0918 H86-C42=1.0914 H87-C43=1.0917 H88-C43=1.0925 H89-C44=1.0914 H90-C44=1.0922 H91-C45=1.0891 H92-C45=1.0922 H93-C47=1.0935 H94-C47=1.0926 H95-C48=1.0892 H96-C48=1.0900 H97-C49=1.0914 H98-C49=1.0927 H99-C50=1.0894 H100-C50=1.0893 H101-C52=1.0881 H102-C52=1.0886 H103-C53=1.0907 H104-C53=1.0915 H105-C54=1.0917 H106-C54=1.0897 H107-C55=1.0912 H108-C55=1.0896 H109-C56=1.0896 H110-C56=1.0961 N111-Mo8=1.9188 N111-H112=1.0228 N111-H113=1.0182 H112-N111=1.0228 H113-N111=1.0182 C H Rav=1.0923 sigma=0.0039 Rmin=1.0880 Rmax=1.1128 66 C C Rav=1.5326 sigma=0.0111 Rmin=1.5185 Rmax=1.5590 33 N H Rav=1.0205 sigma=0.0023 Rmin=1.0182 Rmax=1.0228 2 N C Rav=1.4643 sigma=0.0088 Rmin=1.4532 Rmax=1.4769 9 Cl C Rav=1.7994 sigma=0.0026 Rmin=1.7957 Rmax=1.8018 3 Mo H Rav=2.3104 sigma=0.0000 Rmin=2.3104 Rmax=2.3104 1 Mo N Rav=2.0129 sigma=0.0909 Rmin=1.9188 Rmax=2.1863 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.24 C24-N1-C2=110.80 C24-N1-Mo8=128.84 C3-C2-N1=111.11 H20-C2-N1=110.85 H20-C2-C3=108.20 H21-C2-N1=110.09 H21-C2-C3=109.37 H21-C2-H20=107.11 N4-C3-C2=107.50 H22-C3-C2=109.82 H22-C3-N4=108.98 H23-C3-C2=111.10 H23-C3-N4=111.24 H23-C3-H22=108.18 C5-N4-C3=109.74 Mo8-N4-C3=108.64 Mo8-N4-C5=109.29 C11-N4-C3=111.53 C11-N4-C5=112.25 C11-N4-Mo8=105.22 C6-C5-N4=108.58 H18-C5-N4=108.37 H18-C5-C6=109.19 H19-C5-N4=111.37 H19-C5-C6=110.77 H19-C5-H18=108.50 N7-C6-C5=110.71 H16-C6-C5=107.50 H16-C6-N7=111.36 H17-C6-C5=109.44 H17-C6-N7=110.69 H17-C6-H16=107.02 Mo8-N7-C6=118.85 C35-N7-C6=110.01 C35-N7-Mo8=127.14 N4-Mo8-N1= 76.27 N7-Mo8-N1=106.80 N7-Mo8-N4= 78.05 N9-Mo8-N1=105.00 N9-Mo8-N4= 74.21 N9-Mo8-N7=130.79 H78-Mo8-N1=173.76 H78-Mo8-N4= 97.52 H78-Mo8-N7= 70.85 H78-Mo8-N9= 73.47 N111-Mo8-N1=108.76 N111-Mo8-N4=170.33 N111-Mo8-N7=107.60 N111-Mo8-N9= 96.32 N111-Mo8-H78= 77.47 C10-N9-Mo8=117.44 C46-N9-Mo8=127.35 C46-N9-C10=114.49 C11-C10-N9=109.57 H12-C10-N9=111.40 H12-C10-C11=109.76 H13-C10-N9=110.88 H13-C10-C11=108.11 H13-C10-H12=107.04 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8= 3.10 C3-C2-N1-C24=194.16 H20-C2-N1-Mo8=242.75 H20-C2-N1-C24= 73.81 H21-C2-N1-Mo8=124.42 H21-C2-N1-C24=315.48 N4-C3-C2-N1= 27.54 N4-C3-C2-H20=149.44 N4-C3-C2-H21=265.80 H22-C3-C2-N1=269.10 H22-C3-C2-H20= 31.01 H22-C3-C2-H21=147.37 H23-C3-C2-N1=149.47 H23-C3-C2-H20=271.37 H23-C3-C2-H21= 27.73 C5-N4-C3-C2= 76.31 C5-N4-C3-H22=195.29 C5-N4-C3-H23=314.48 Mo8-N4-C3-C2=316.87 Mo8-N4-C3-H22= 75.85 Mo8-N4-C3-H23=195.04 C11-N4-C3-C2=201.35 C11-N4-C3-H22=320.33 C11-N4-C3-H23= 79.52 C6-C5-N4-C3=200.07 C6-C5-N4-Mo8=319.11 C6-C5-N4-C11= 75.45 H18-C5-N4-C3=318.57 H18-C5-N4-Mo8= 77.60 H18-C5-N4-C11=193.94 H19-C5-N4-C3= 77.84 H19-C5-N4-Mo8=196.88 H19-C5-N4-C11=313.21 N7-C6-C5-N4= 35.90 N7-C6-C5-H18=277.93 N7-C6-C5-H19=158.49 H16-C6-C5-N4=157.73 H16-C6-C5-H18= 39.76 H16-C6-C5-H19=280.33 H17-C6-C5-N4=273.62 H17-C6-C5-H18=155.65 H17-C6-C5-H19= 36.22 Mo8-N7-C6-C5=346.49 Mo8-N7-C6-H16=226.95 Mo8-N7-C6-H17=108.03 C35-N7-C6-C5=187.42 C35-N7-C6-H16= 67.87 C35-N7-C6-H17=308.95 N4-Mo8-N1-C2=338.84 N4-Mo8-N1-C24=145.53 N7-Mo8-N1-C2=266.09 N7-Mo8-N1-C24= 72.78 N9-Mo8-N1-C2= 48.03 N9-Mo8-N1-C24=214.72 H78-Mo8-N1-C2=333.03 H78-Mo8-N1-C24=139.72 N111-Mo8-N1-C2=150.23 N111-Mo8-N1-C24=316.92 N1-Mo8-N4-C3= 35.91 N1-Mo8-N4-C5=276.18 N1-Mo8-N4-C11=155.45 N7-Mo8-N4-C3=146.75 N7-Mo8-N4-C5= 27.03 N7-Mo8-N4-C11=266.30 N9-Mo8-N4-C3=285.66 N9-Mo8-N4-C5=165.94 N9-Mo8-N4-C11= 45.21 H78-Mo8-N4-C3=215.27 H78-Mo8-N4-C5= 95.55 H78-Mo8-N4-C11=334.82 N111-Mo8-N4-C3=273.43 N111-Mo8-N4-C5=153.71 N111-Mo8-N4-C11= 32.98 N1-Mo8-N7-C6= 64.47 N1-Mo8-N7-C35=219.57 N4-Mo8-N7-C6=352.96 N4-Mo8-N7-C35=148.07 N9-Mo8-N7-C6=296.32 N9-Mo8-N7-C35= 91.43 H78-Mo8-N7-C6=250.54 H78-Mo8-N7-C35= 45.65 N111-Mo8-N7-C6=181.09 N111-Mo8-N7-C35=336.20 C10-N9-Mo8-N1=255.56 C10-N9-Mo8-N4=326.23 C10-N9-Mo8-N7= 24.35 C10-N9-Mo8-H78= 69.28 C10-N9-Mo8-N111=144.18 C46-N9-Mo8-N1= 85.87 C46-N9-Mo8-N4=156.54 C46-N9-Mo8-N7=214.66 C46-N9-Mo8-H78=259.59 C46-N9-Mo8-N111=334.49 C11-C10-N9-Mo8= 15.81 C11-C10-N9-C46=186.81 H12-C10-N9-Mo8=254.16 H12-C10-N9-C46= 65.16 H13-C10-N9-Mo8=135.06 H13-C10-N9-C46=306.06 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 268 : : # shells 162 : : # electrons 263 : : 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 -143.7549320 -0.143755E+03 0.203E-04 0.94 0.0 T 2 -143.7549320 0.510823E-09 0.300E-04 0.94 31.3 T 3 -143.7549320 -0.148736E-08 0.133E-04 0.94 70.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0649576 -28.9790 ... ... ... ... 126 2.0000 -0.4170968 -11.3498 127 2.0000 -0.4160154 -11.3204 128 2.0000 -0.4117325 -11.2038 129 2.0000 -0.3937700 -10.7150 130 2.0000 -0.3786918 -10.3047 131 2.0000 -0.3642828 -9.9126 132 1.0000 -0.3242794 -8.8241 (HOMO) 133 -0.2897604 -7.8848 (LUMO) 134 -0.2397307 -6.5234 135 -0.2085434 -5.6748 136 -0.1678226 -4.5667 137 -0.1659087 -4.5146 ... ... ... 268 2.2876100 62.2490 ------------------------------------------------------------- HL-Gap 0.0345190 Eh 0.9393 eV Fermi-level -0.3256505 Eh -8.8614 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.567%) Dispersion ... 0 min, 0.001 sec ( 1.643%) classical contributions ... 0 min, 0.000 sec ( 0.185%) integral evaluation ... 0 min, 0.008 sec ( 9.929%) iterations ... 0 min, 0.027 sec ( 33.579%) molecular gradient ... 0 min, 0.041 sec ( 50.941%) printout ... 0 min, 0.001 sec ( 1.119%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.056453438231 Eh :: :: total w/o Gsasa/hb -142.018929073276 Eh :: :: gradient norm 0.000413691629 Eh/a0 :: :: HOMO-LUMO gap 0.939311083332 eV :: ::.................................................:: :: SCC energy -143.754932005128 Eh :: :: -> isotropic ES 0.145918690964 Eh :: :: -> anisotropic ES 0.006853091218 Eh :: :: -> anisotropic XC 0.071795415167 Eh :: :: -> dispersion -0.151750013313 Eh :: :: -> Gsolv -0.089136682571 Eh :: :: -> Gelec -0.051612317616 Eh :: :: -> Gsasa -0.042048244827 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.688352170373 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 : 0.00041 estimated CPU time 57.65 min estimated wall time 4.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.52 14.90 16.82 22.17 27.58 32.16 eigval : 32.25 37.65 43.96 52.30 59.35 64.66 eigval : 72.45 77.91 80.40 85.54 90.47 96.87 eigval : 106.26 114.95 116.30 120.79 131.65 137.07 eigval : 141.59 149.00 153.99 155.04 165.22 177.83 eigval : 188.79 190.99 202.28 209.32 215.84 218.36 eigval : 224.63 229.50 238.98 243.99 248.79 254.68 eigval : 260.67 266.69 277.38 290.99 296.76 299.96 eigval : 306.51 317.89 326.37 328.98 345.96 349.53 eigval : 356.66 362.44 365.72 377.49 379.45 383.02 eigval : 392.02 398.97 418.83 426.23 434.48 436.69 eigval : 444.34 446.06 458.60 465.79 473.88 486.52 eigval : 502.73 513.41 527.30 530.45 536.34 548.20 eigval : 557.85 576.03 583.61 597.72 626.68 634.24 eigval : 636.51 651.73 664.50 669.74 736.57 743.31 eigval : 766.98 772.19 780.11 782.27 796.56 797.47 eigval : 801.82 807.49 819.26 824.21 827.17 841.76 eigval : 848.26 861.65 867.67 872.18 872.92 885.05 eigval : 886.45 886.75 901.36 906.85 911.71 928.19 eigval : 939.99 945.16 946.48 952.92 959.62 962.87 eigval : 967.31 969.85 971.71 979.09 981.35 984.27 eigval : 986.70 992.03 1002.70 1006.61 1016.06 1017.46 eigval : 1037.10 1046.25 1049.46 1050.57 1051.92 1056.74 eigval : 1057.45 1065.85 1071.33 1076.79 1077.89 1079.70 eigval : 1089.46 1091.13 1092.37 1095.08 1100.34 1101.43 eigval : 1105.52 1107.66 1108.64 1110.92 1114.41 1115.88 eigval : 1117.49 1121.19 1122.46 1137.86 1141.02 1146.94 eigval : 1148.18 1149.73 1153.30 1157.37 1160.87 1161.56 eigval : 1163.64 1165.33 1175.72 1178.85 1180.36 1191.33 eigval : 1203.34 1206.05 1207.63 1213.72 1217.50 1225.08 eigval : 1227.00 1232.50 1236.44 1238.72 1240.69 1244.18 eigval : 1246.32 1246.94 1248.67 1250.29 1251.96 1253.98 eigval : 1254.64 1256.22 1258.14 1264.52 1270.08 1271.24 eigval : 1276.66 1276.71 1286.88 1288.13 1294.45 1297.17 eigval : 1305.40 1314.86 1323.41 1325.59 1326.42 1329.24 eigval : 1331.12 1332.29 1333.71 1338.09 1338.14 1338.37 eigval : 1339.01 1342.19 1342.71 1345.12 1345.64 1346.91 eigval : 1350.20 1350.65 1351.02 1354.71 1358.35 1362.21 eigval : 1364.57 1366.23 1367.30 1429.19 1430.13 1432.14 eigval : 1453.29 1455.59 1462.31 1463.38 1465.13 1466.34 eigval : 1468.01 1468.28 1468.82 1473.57 1475.62 1476.57 eigval : 1479.67 1482.96 1483.46 1484.32 1486.34 1487.18 eigval : 1488.49 1490.81 1493.30 1494.25 1496.43 1499.63 eigval : 1501.46 1505.04 1506.79 1525.25 1527.66 1530.02 eigval : 1573.52 2689.31 2844.57 2865.92 2877.66 2893.11 eigval : 2897.19 2905.20 2916.87 2921.76 2922.03 2923.53 eigval : 2929.56 2954.71 2957.81 2963.36 2963.41 2964.04 eigval : 2964.47 2965.23 2966.47 2966.86 2967.86 2968.51 eigval : 2969.10 2969.60 2970.84 2972.24 2973.16 2973.54 eigval : 2975.92 2976.59 2977.35 2978.23 2979.03 2980.02 eigval : 2982.33 2983.15 2983.74 2983.81 2983.91 2986.76 eigval : 2987.73 2988.56 2989.25 2989.89 2990.35 2990.71 eigval : 2991.55 2993.34 2994.98 2999.65 3000.09 3000.34 eigval : 3000.86 3001.91 3004.44 3004.74 3005.98 3008.08 eigval : 3008.42 3009.95 3010.31 3012.70 3026.97 3030.62 eigval : 3031.69 3267.96 3339.45 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0649577 -28.9790 ... ... ... ... 120 2.0000 -0.4251800 -11.5697 121 2.0000 -0.4237127 -11.5298 122 2.0000 -0.4236489 -11.5281 123 2.0000 -0.4229373 -11.5087 124 2.0000 -0.4217734 -11.4770 125 2.0000 -0.4202628 -11.4359 126 2.0000 -0.4170966 -11.3498 127 2.0000 -0.4160153 -11.3204 128 2.0000 -0.4117326 -11.2038 129 2.0000 -0.3937699 -10.7150 130 2.0000 -0.3786917 -10.3047 131 2.0000 -0.3642826 -9.9126 132 1.0000 -0.3242793 -8.8241 (HOMO) 133 -0.2897603 -7.8848 (LUMO) 134 -0.2397305 -6.5234 135 -0.2085432 -5.6747 136 -0.1678197 -4.5666 137 -0.1659077 -4.5146 138 -0.1651485 -4.4939 139 -0.1072776 -2.9192 140 -0.0536283 -1.4593 141 -0.0344845 -0.9384 142 -0.0199523 -0.5429 143 -0.0165414 -0.4501 ... ... ... 268 2.2876099 62.2490 ------------------------------------------------------------- HL-Gap 0.0345191 Eh 0.9393 eV Fermi-level -0.3256504 Eh -8.8614 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.254 26.604 7.660 2 6 C 3.838 0.003 20.494 6.440 3 6 C 3.846 -0.017 20.843 6.494 4 7 N 3.554 -0.104 23.275 7.165 5 6 C 3.840 -0.014 20.800 6.488 6 6 C 3.832 0.010 20.378 6.423 7 7 N 2.669 -0.275 27.117 7.734 8 42 Mo 5.013 0.501 363.933 39.237 9 7 N 2.675 -0.274 27.077 7.728 10 6 C 3.851 0.006 20.447 6.431 11 6 C 3.882 -0.015 20.785 6.482 12 1 H 0.923 0.056 2.248 2.345 13 1 H 0.924 0.060 2.205 2.322 14 1 H 0.924 0.081 1.964 2.192 15 1 H 0.923 0.066 2.132 2.283 16 1 H 0.924 0.062 2.176 2.307 17 1 H 0.923 0.040 2.455 2.450 18 1 H 0.924 0.085 1.933 2.174 19 1 H 0.923 0.064 2.158 2.297 20 1 H 0.924 0.070 2.090 2.261 21 1 H 0.924 0.051 2.305 2.374 22 1 H 0.925 0.084 1.938 2.177 23 1 H 0.923 0.065 2.141 2.288 24 6 C 3.869 0.076 19.273 6.243 25 6 C 3.807 -0.079 21.996 6.676 26 6 C 3.801 -0.063 21.705 6.633 27 6 C 3.828 -0.066 21.736 6.634 28 6 C 3.713 0.032 20.160 6.416 29 17 Cl 0.912 -0.242 106.809 15.811 30 6 C 3.814 -0.078 21.983 6.673 31 6 C 3.803 -0.061 21.668 6.627 32 6 C 3.804 -0.064 21.731 6.637 33 6 C 3.802 -0.060 21.649 6.624 34 6 C 3.809 -0.067 21.771 6.642 35 6 C 3.870 0.076 19.267 6.242 36 6 C 3.807 -0.081 22.032 6.682 37 6 C 3.802 -0.060 21.652 6.625 38 6 C 3.827 -0.067 21.754 6.637 39 6 C 3.713 0.026 20.256 6.431 40 17 Cl 0.913 -0.249 107.036 15.828 41 6 C 3.813 -0.077 21.965 6.671 42 6 C 3.806 -0.060 21.646 6.623 43 6 C 3.806 -0.059 21.631 6.621 44 6 C 3.806 -0.056 21.576 6.613 45 6 C 3.814 -0.070 21.828 6.650 46 6 C 3.866 0.078 19.243 6.238 47 6 C 3.806 -0.071 21.849 6.654 48 6 C 3.801 -0.064 21.722 6.636 49 6 C 3.825 -0.066 21.743 6.635 50 6 C 3.713 0.030 20.197 6.422 51 17 Cl 0.909 -0.250 107.071 15.830 52 6 C 3.810 -0.070 21.833 6.651 53 6 C 3.803 -0.055 21.559 6.610 54 6 C 3.804 -0.062 21.695 6.631 55 6 C 3.802 -0.059 21.641 6.623 56 6 C 3.813 -0.075 21.927 6.665 57 1 H 0.925 0.044 2.403 2.424 58 1 H 0.925 0.062 2.175 2.307 59 1 H 0.925 0.052 2.301 2.372 60 1 H 0.925 0.048 2.347 2.396 61 1 H 0.924 0.057 2.236 2.338 62 1 H 0.924 0.056 2.242 2.342 63 1 H 0.925 0.072 2.062 2.246 64 1 H 0.925 0.061 2.188 2.313 65 1 H 0.924 0.075 2.030 2.228 66 1 H 0.924 0.052 2.291 2.367 67 1 H 0.925 0.046 2.372 2.408 68 1 H 0.924 0.038 2.477 2.461 69 1 H 0.924 0.033 2.544 2.494 70 1 H 0.924 0.042 2.416 2.431 71 1 H 0.924 0.039 2.469 2.457 72 1 H 0.924 0.037 2.495 2.470 73 1 H 0.924 0.036 2.506 2.476 74 1 H 0.924 0.055 2.253 2.347 75 1 H 0.925 0.052 2.291 2.367 76 1 H 0.924 0.047 2.352 2.398 77 1 H 0.924 0.055 2.253 2.347 78 1 H 1.038 0.081 1.957 2.185 79 1 H 0.924 0.066 2.130 2.283 80 1 H 0.924 0.062 2.176 2.307 81 1 H 0.925 0.079 1.985 2.203 82 1 H 0.925 0.078 2.002 2.213 83 1 H 0.925 0.059 2.212 2.326 84 1 H 0.924 0.048 2.346 2.395 85 1 H 0.924 0.036 2.507 2.476 86 1 H 0.924 0.057 2.233 2.337 87 1 H 0.924 0.033 2.548 2.496 88 1 H 0.924 0.034 2.533 2.489 89 1 H 0.924 0.040 2.447 2.446 90 1 H 0.924 0.032 2.556 2.500 91 1 H 0.925 0.037 2.492 2.468 92 1 H 0.924 0.045 2.387 2.416 93 1 H 0.924 0.048 2.342 2.393 94 1 H 0.924 0.044 2.392 2.419 95 1 H 0.925 0.052 2.300 2.372 96 1 H 0.925 0.049 2.330 2.387 97 1 H 0.924 0.058 2.223 2.332 98 1 H 0.924 0.059 2.215 2.327 99 1 H 0.925 0.074 2.039 2.233 100 1 H 0.925 0.068 2.102 2.267 101 1 H 0.925 0.038 2.481 2.463 102 1 H 0.925 0.055 2.262 2.352 103 1 H 0.924 0.037 2.492 2.469 104 1 H 0.924 0.029 2.595 2.519 105 1 H 0.924 0.026 2.639 2.540 106 1 H 0.925 0.042 2.427 2.436 107 1 H 0.924 0.038 2.474 2.460 108 1 H 0.925 0.041 2.436 2.441 109 1 H 0.925 0.055 2.254 2.348 110 1 H 0.924 0.080 1.974 2.197 111 7 N 2.574 -0.429 31.209 8.297 112 1 H 0.861 0.168 1.282 1.774 113 1 H 0.861 0.180 1.212 1.724 Mol. C6AA /au·bohr⁶ : 117650.280942 Mol. C8AA /au·bohr⁸ : 3122193.304004 Mol. α(0) /au : 520.864765 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 3.337 -- 8 Mo 1.125 2 C 0.998 24 C 0.967 2 6 C 3.979 -- 1 N 0.998 3 C 0.983 21 H 0.948 20 H 0.944 3 6 C 3.964 -- 2 C 0.983 4 N 0.966 23 H 0.964 22 H 0.940 4 7 N 3.467 -- 11 C 0.973 5 C 0.969 3 C 0.966 8 Mo 0.398 5 6 C 3.967 -- 6 C 0.987 4 N 0.969 19 H 0.962 18 H 0.947 6 6 C 3.985 -- 7 N 1.004 5 C 0.987 16 H 0.948 17 H 0.947 7 7 N 3.275 -- 8 Mo 1.037 6 C 1.004 35 C 0.977 8 42 Mo 6.231 -- 111 N 1.222 1 N 1.125 9 N 1.053 7 N 1.037 4 N 0.398 78 H 0.103 9 7 N 3.280 -- 8 Mo 1.053 10 C 1.009 46 C 0.972 10 6 C 3.984 -- 9 N 1.009 11 C 0.980 13 H 0.947 12 H 0.946 11 6 C 3.970 -- 10 C 0.980 4 N 0.973 15 H 0.963 14 H 0.944 12 1 H 0.993 -- 10 C 0.946 13 1 H 0.994 -- 10 C 0.947 14 1 H 0.993 -- 11 C 0.944 15 1 H 0.994 -- 11 C 0.963 16 1 H 0.995 -- 6 C 0.948 17 1 H 0.995 -- 6 C 0.947 18 1 H 0.992 -- 5 C 0.947 19 1 H 0.994 -- 5 C 0.962 20 1 H 0.993 -- 2 C 0.944 21 1 H 0.995 -- 2 C 0.948 22 1 H 0.992 -- 3 C 0.940 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.968 -- 30 C 0.974 25 C 0.972 1 N 0.967 34 C 0.958 25 6 C 3.987 -- 26 C 1.007 24 C 0.972 57 H 0.970 58 H 0.960 26 6 C 3.994 -- 25 C 1.007 27 C 1.005 60 H 0.972 59 H 0.965 27 6 C 3.989 -- 28 C 1.017 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.922 -- 27 C 1.017 64 H 0.980 63 H 0.978 29 Cl 0.929 29 17 Cl 0.980 -- 28 C 0.929 30 6 C 3.991 -- 31 C 1.005 24 C 0.974 66 H 0.955 65 H 0.916 31 6 C 3.995 -- 32 C 1.009 30 C 1.005 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.972 33 6 C 3.996 -- 32 C 1.009 34 C 1.007 72 H 0.975 71 H 0.973 34 6 C 3.990 -- 33 C 1.007 73 H 0.969 24 C 0.958 74 H 0.947 35 6 C 3.977 -- 7 N 0.977 41 C 0.972 45 C 0.970 36 C 0.952 36 6 C 3.985 -- 37 C 1.009 75 H 0.970 76 H 0.965 35 C 0.952 37 6 C 3.991 -- 36 C 1.009 38 C 0.998 77 H 0.967 78 H 0.860 38 6 C 3.988 -- 39 C 1.013 37 C 0.998 80 H 0.972 79 H 0.970 39 6 C 3.912 -- 38 C 1.013 82 H 0.977 81 H 0.977 40 Cl 0.930 40 17 Cl 0.969 -- 39 C 0.930 41 6 C 3.993 -- 42 C 1.005 35 C 0.972 84 H 0.972 83 H 0.928 42 6 C 3.995 -- 43 C 1.010 41 C 1.005 85 H 0.976 86 H 0.944 43 6 C 3.998 -- 42 C 1.010 44 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.997 -- 43 C 1.009 45 C 1.008 90 H 0.976 89 H 0.968 45 6 C 3.992 -- 44 C 1.008 91 H 0.972 92 H 0.971 35 C 0.970 46 6 C 3.972 -- 52 C 0.974 9 N 0.972 56 C 0.968 47 C 0.956 47 6 C 3.989 -- 48 C 1.007 94 H 0.970 46 C 0.956 93 H 0.944 48 6 C 3.993 -- 47 C 1.007 49 C 1.004 96 H 0.972 95 H 0.968 49 6 C 3.989 -- 50 C 1.017 48 C 1.004 97 H 0.974 98 H 0.965 50 6 C 3.919 -- 49 C 1.017 100 H 0.979 99 H 0.977 51 Cl 0.927 51 17 Cl 0.972 -- 50 C 0.927 52 6 C 3.989 -- 53 C 1.009 46 C 0.974 101 H 0.966 102 H 0.963 53 6 C 3.997 -- 52 C 1.009 54 C 1.004 104 H 0.979 103 H 0.966 54 6 C 3.996 -- 55 C 1.006 53 C 1.004 105 H 0.981 106 H 0.976 55 6 C 3.995 -- 56 C 1.007 54 C 1.006 107 H 0.977 108 H 0.974 56 6 C 3.992 -- 55 C 1.007 46 C 0.968 109 H 0.953 110 H 0.924 57 1 H 0.998 -- 25 C 0.970 58 1 H 0.995 -- 25 C 0.960 59 1 H 0.997 -- 26 C 0.965 60 1 H 0.998 -- 26 C 0.972 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.996 -- 28 C 0.980 65 1 H 0.994 -- 30 C 0.916 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 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.972 71 1 H 0.997 -- 33 C 0.973 72 1 H 0.997 -- 33 C 0.975 73 1 H 0.998 -- 34 C 0.969 74 1 H 0.996 -- 34 C 0.947 75 1 H 0.996 -- 36 C 0.970 76 1 H 0.997 -- 36 C 0.965 77 1 H 0.996 -- 37 C 0.967 78 1 H 0.993 -- 37 C 0.860 8 Mo 0.103 79 1 H 0.995 -- 38 C 0.970 80 1 H 0.996 -- 38 C 0.972 81 1 H 0.994 -- 39 C 0.977 82 1 H 0.994 -- 39 C 0.977 83 1 H 0.996 -- 41 C 0.928 84 1 H 0.997 -- 41 C 0.972 85 1 H 0.998 -- 42 C 0.976 86 1 H 0.996 -- 42 C 0.944 87 1 H 0.998 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.976 89 1 H 0.998 -- 44 C 0.968 90 1 H 0.998 -- 44 C 0.976 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.997 -- 45 C 0.971 93 1 H 0.997 -- 47 C 0.944 94 1 H 0.998 -- 47 C 0.970 95 1 H 0.997 -- 48 C 0.968 96 1 H 0.997 -- 48 C 0.972 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 0.998 -- 52 C 0.966 102 1 H 0.996 -- 52 C 0.963 103 1 H 0.998 -- 53 C 0.966 104 1 H 0.998 -- 53 C 0.979 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.998 -- 54 C 0.976 107 1 H 0.998 -- 55 C 0.977 108 1 H 0.997 -- 55 C 0.974 109 1 H 0.996 -- 56 C 0.953 110 1 H 0.993 -- 56 C 0.924 111 7 N 3.278 -- 8 Mo 1.222 113 H 0.913 112 H 0.907 112 1 H 0.962 -- 111 N 0.907 113 1 H 0.957 -- 111 N 0.913 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.350 -6.727 5.353 full: -8.328 -7.447 5.957 32.182 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 32.755 90.441 11.569 -80.174 -26.447 -44.324 q+dip: 25.307 103.825 11.139 -90.055 -43.789 -36.446 full: 24.692 103.278 12.395 -89.088 -45.169 -37.087 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 773.2785807 center of mass at/Å : -3.7213208 -4.3582866 4.6815036 moments of inertia/u·Å² : 0.8284939E+04 0.9635543E+04 0.1447066E+05 rotational constants/cm⁻¹ : 0.2034732E-02 0.1749526E-02 0.1164953E-02 * 110 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4598602 2 6 C 3 6 C 1.5269900 3 6 C 4 7 N 1.4606733 4 7 N 5 6 C 1.4582870 5 6 C 6 6 C 1.5202195 6 6 C 7 7 N 1.4582199 1 7 N 8 42 Mo 1.9782286 7 7 N 8 42 Mo 2.0000974 (max) 8 42 Mo 9 7 N 1.9810255 9 7 N 10 6 C 1.4531631 4 7 N 11 6 C 1.4592750 10 6 C 11 6 C 1.5336518 10 6 C 12 1 H 1.0994632 10 6 C 13 1 H 1.0957038 11 6 C 14 1 H 1.0928513 11 6 C 15 1 H 1.0987021 6 6 C 16 1 H 1.0958386 6 6 C 17 1 H 1.1009046 5 6 C 18 1 H 1.0922737 5 6 C 19 1 H 1.0991352 2 6 C 20 1 H 1.0961889 2 6 C 21 1 H 1.0978062 3 6 C 22 1 H 1.0897953 3 6 C 23 1 H 1.0981055 1 7 N 24 6 C 1.4757040 25 6 C 26 6 C 1.5293845 26 6 C 27 6 C 1.5307439 27 6 C 28 6 C 1.5185458 28 6 C 29 17 Cl 1.7957046 24 6 C 30 6 C 1.5349780 30 6 C 31 6 C 1.5291133 31 6 C 32 6 C 1.5254154 32 6 C 33 6 C 1.5252616 33 6 C 34 6 C 1.5283938 7 7 N 35 6 C 1.4767305 36 6 C 37 6 C 1.5235300 37 6 C 38 6 C 1.5314042 38 6 C 39 6 C 1.5220539 39 6 C 40 17 Cl 1.8017874 35 6 C 41 6 C 1.5410659 41 6 C 42 6 C 1.5265111 42 6 C 43 6 C 1.5225337 43 6 C 44 6 C 1.5229943 44 6 C 45 6 C 1.5270329 9 7 N 46 6 C 1.4768568 47 6 C 48 6 C 1.5277711 48 6 C 49 6 C 1.5295811 49 6 C 50 6 C 1.5193163 50 6 C 51 17 Cl 1.8006066 52 6 C 53 6 C 1.5247236 53 6 C 54 6 C 1.5328774 54 6 C 55 6 C 1.5311982 55 6 C 56 6 C 1.5286530 25 6 C 57 1 H 1.0898937 25 6 C 58 1 H 1.0880605 26 6 C 59 1 H 1.0898530 26 6 C 60 1 H 1.0895989 27 6 C 61 1 H 1.0919726 27 6 C 62 1 H 1.0926135 28 6 C 63 1 H 1.0893419 28 6 C 64 1 H 1.0898399 30 6 C 65 1 H 1.0927060 30 6 C 66 1 H 1.0912732 31 6 C 67 1 H 1.0899515 31 6 C 68 1 H 1.0923222 32 6 C 69 1 H 1.0918284 32 6 C 70 1 H 1.0904691 33 6 C 71 1 H 1.0909945 33 6 C 72 1 H 1.0926359 34 6 C 73 1 H 1.0918663 34 6 C 74 1 H 1.0955570 36 6 C 75 1 H 1.0893036 36 6 C 76 1 H 1.0922156 37 6 C 77 1 H 1.0918203 37 6 C 78 1 H 1.1128204 38 6 C 79 1 H 1.0907141 38 6 C 80 1 H 1.0911196 39 6 C 81 1 H 1.0880180 39 6 C 82 1 H 1.0892339 41 6 C 83 1 H 1.0882037 41 6 C 84 1 H 1.0919426 42 6 C 85 1 H 1.0917890 42 6 C 86 1 H 1.0913645 43 6 C 87 1 H 1.0917105 43 6 C 88 1 H 1.0925098 44 6 C 89 1 H 1.0914470 44 6 C 90 1 H 1.0921793 45 6 C 91 1 H 1.0890724 45 6 C 92 1 H 1.0921638 47 6 C 93 1 H 1.0934859 47 6 C 94 1 H 1.0926037 48 6 C 95 1 H 1.0892277 48 6 C 96 1 H 1.0899916 49 6 C 97 1 H 1.0914210 49 6 C 98 1 H 1.0927053 50 6 C 99 1 H 1.0894283 50 6 C 100 1 H 1.0893436 52 6 C 101 1 H 1.0881364 52 6 C 102 1 H 1.0886474 53 6 C 103 1 H 1.0907224 53 6 C 104 1 H 1.0914565 54 6 C 105 1 H 1.0917025 54 6 C 106 1 H 1.0897273 55 6 C 107 1 H 1.0912235 55 6 C 108 1 H 1.0896362 56 6 C 109 1 H 1.0895873 56 6 C 110 1 H 1.0961394 8 42 Mo 111 7 N 1.9187795 111 7 N 112 1 H 1.0227580 111 7 N 113 1 H 1.0181773 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0922782 1.1128204 1.0880180 6 C 6 C 26 1.5274594 1.5410659 1.5185458 1 H 7 N 2 1.0204676 1.0227580 1.0181773 6 C 7 N 9 1.4643077 1.4768568 1.4531631 6 C 17 Cl 3 1.7993662 1.8017874 1.7957046 7 N 42 Mo 4 1.9695328 2.0000974 1.9187795 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.52 14.90 16.82 22.17 27.58 32.16 eigval : 32.25 37.65 43.96 52.30 59.35 64.66 eigval : 72.45 77.91 80.40 85.54 90.47 96.87 eigval : 106.26 114.95 116.30 120.79 131.65 137.07 eigval : 141.59 149.00 153.99 155.04 165.22 177.83 eigval : 188.79 190.99 202.28 209.32 215.84 218.36 eigval : 224.63 229.50 238.98 243.99 248.79 254.68 eigval : 260.67 266.69 277.38 290.99 296.76 299.96 eigval : 306.51 317.89 326.37 328.98 345.96 349.53 eigval : 356.66 362.44 365.72 377.49 379.45 383.02 eigval : 392.02 398.97 418.83 426.23 434.48 436.69 eigval : 444.34 446.06 458.60 465.79 473.88 486.52 eigval : 502.73 513.41 527.30 530.45 536.34 548.20 eigval : 557.85 576.03 583.61 597.72 626.68 634.24 eigval : 636.51 651.73 664.50 669.74 736.57 743.31 eigval : 766.98 772.19 780.11 782.27 796.56 797.47 eigval : 801.82 807.49 819.26 824.21 827.17 841.76 eigval : 848.26 861.65 867.67 872.18 872.92 885.05 eigval : 886.45 886.75 901.36 906.85 911.71 928.19 eigval : 939.99 945.16 946.48 952.92 959.62 962.87 eigval : 967.31 969.85 971.71 979.09 981.35 984.27 eigval : 986.70 992.03 1002.70 1006.61 1016.06 1017.46 eigval : 1037.10 1046.25 1049.46 1050.57 1051.92 1056.74 eigval : 1057.45 1065.85 1071.33 1076.79 1077.89 1079.70 eigval : 1089.46 1091.13 1092.37 1095.08 1100.34 1101.43 eigval : 1105.52 1107.66 1108.64 1110.92 1114.41 1115.88 eigval : 1117.49 1121.19 1122.46 1137.86 1141.02 1146.94 eigval : 1148.18 1149.73 1153.30 1157.37 1160.87 1161.56 eigval : 1163.64 1165.33 1175.72 1178.85 1180.36 1191.33 eigval : 1203.34 1206.05 1207.63 1213.72 1217.50 1225.08 eigval : 1227.00 1232.50 1236.44 1238.72 1240.69 1244.18 eigval : 1246.32 1246.94 1248.67 1250.29 1251.96 1253.98 eigval : 1254.64 1256.22 1258.14 1264.52 1270.08 1271.24 eigval : 1276.66 1276.71 1286.88 1288.13 1294.45 1297.17 eigval : 1305.40 1314.86 1323.41 1325.59 1326.42 1329.24 eigval : 1331.12 1332.29 1333.71 1338.09 1338.14 1338.37 eigval : 1339.01 1342.19 1342.71 1345.12 1345.64 1346.91 eigval : 1350.20 1350.65 1351.02 1354.71 1358.35 1362.21 eigval : 1364.57 1366.23 1367.30 1429.19 1430.13 1432.14 eigval : 1453.29 1455.59 1462.31 1463.38 1465.13 1466.34 eigval : 1468.01 1468.28 1468.82 1473.57 1475.62 1476.57 eigval : 1479.67 1482.96 1483.46 1484.32 1486.34 1487.18 eigval : 1488.49 1490.81 1493.30 1494.25 1496.43 1499.63 eigval : 1501.46 1505.04 1506.79 1525.25 1527.66 1530.02 eigval : 1573.52 2689.31 2844.57 2865.92 2877.66 2893.11 eigval : 2897.19 2905.20 2916.87 2921.76 2922.03 2923.53 eigval : 2929.56 2954.71 2957.81 2963.36 2963.41 2964.04 eigval : 2964.47 2965.23 2966.47 2966.86 2967.86 2968.51 eigval : 2969.10 2969.60 2970.84 2972.24 2973.16 2973.54 eigval : 2975.92 2976.59 2977.35 2978.23 2979.03 2980.02 eigval : 2982.33 2983.15 2983.74 2983.81 2983.91 2986.76 eigval : 2987.73 2988.56 2989.25 2989.89 2990.35 2990.71 eigval : 2991.55 2993.34 2994.98 2999.65 3000.09 3000.34 eigval : 3000.86 3001.91 3004.44 3004.74 3005.98 3008.08 eigval : 3008.42 3009.95 3010.31 3012.70 3026.97 3030.62 eigval : 3031.69 3267.96 3339.45 reduced masses (amu) 1: 21.06 2: 24.06 3: 19.67 4: 21.48 5: 23.47 6: 21.53 7: 22.02 8: 27.60 9: 27.34 10: 20.99 11: 23.79 12: 17.11 13: 20.96 14: 15.27 15: 22.18 16: 17.67 17: 16.51 18: 16.86 19: 16.52 20: 12.63 21: 16.49 22: 17.57 23: 13.83 24: 12.41 25: 11.72 26: 18.21 27: 17.18 28: 15.42 29: 11.67 30: 11.57 31: 13.76 32: 9.31 33: 11.19 34: 8.43 35: 11.77 36: 22.47 37: 14.48 38: 20.57 39: 23.76 40: 20.19 41: 18.79 42: 15.23 43: 15.89 44: 14.77 45: 15.05 46: 15.15 47: 15.22 48: 12.08 49: 16.91 50: 14.43 51: 11.77 52: 7.74 53: 11.59 54: 8.35 55: 11.65 56: 11.23 57: 9.15 58: 13.71 59: 15.69 60: 11.87 61: 13.15 62: 11.67 63: 9.25 64: 9.82 65: 10.10 66: 11.75 67: 10.10 68: 9.46 69: 7.27 70: 10.06 71: 8.18 72: 10.09 73: 12.16 74: 9.46 75: 9.95 76: 8.51 77: 9.06 78: 9.26 79: 9.48 80: 9.50 81: 9.56 82: 10.00 83: 9.34 84: 11.62 85: 22.36 86: 6.78 87: 11.24 88: 9.32 89: 8.67 90: 9.17 91: 5.34 92: 9.51 93: 15.57 94: 15.71 95: 13.35 96: 4.16 97: 8.70 98: 3.45 99: 3.46 100: 5.56 101: 6.86 102: 3.70 103: 9.19 104: 4.98 105: 5.62 106: 4.40 107: 4.16 108: 4.92 109: 5.50 110: 5.30 111: 5.47 112: 5.48 113: 5.56 114: 5.18 115: 5.26 116: 5.33 117: 7.84 118: 8.03 119: 8.28 120: 6.96 121: 6.70 122: 7.22 123: 7.38 124: 7.48 125: 7.03 126: 5.49 127: 7.62 128: 6.95 129: 7.22 130: 7.51 131: 8.24 132: 6.23 133: 7.26 134: 7.26 135: 8.34 136: 8.22 137: 8.49 138: 8.26 139: 7.83 140: 7.40 141: 7.74 142: 7.06 143: 7.40 144: 6.99 145: 6.01 146: 6.86 147: 7.05 148: 6.19 149: 6.05 150: 4.46 151: 6.68 152: 7.10 153: 7.49 154: 7.34 155: 6.71 156: 6.45 157: 7.05 158: 5.58 159: 7.02 160: 6.71 161: 7.02 162: 8.69 163: 7.79 164: 8.46 165: 7.80 166: 5.53 167: 8.45 168: 6.08 169: 6.16 170: 6.03 171: 6.57 172: 7.85 173: 5.89 174: 5.00 175: 6.64 176: 7.43 177: 4.02 178: 4.11 179: 7.60 180: 5.07 181: 3.48 182: 5.68 183: 5.06 184: 4.44 185: 4.22 186: 4.49 187: 3.24 188: 5.13 189: 3.28 190: 4.22 191: 3.96 192: 4.08 193: 4.02 194: 3.88 195: 4.19 196: 3.78 197: 4.03 198: 3.47 199: 4.00 200: 3.14 201: 3.65 202: 4.14 203: 3.64 204: 2.61 205: 3.30 206: 2.68 207: 3.45 208: 3.45 209: 3.87 210: 3.97 211: 5.07 212: 4.00 213: 4.39 214: 4.31 215: 4.31 216: 4.34 217: 4.19 218: 4.41 219: 4.34 220: 4.17 221: 4.34 222: 3.93 223: 4.22 224: 4.30 225: 4.54 226: 4.17 227: 4.53 228: 5.04 229: 4.98 230: 4.70 231: 4.62 232: 4.50 233: 4.71 234: 4.14 235: 4.75 236: 4.24 237: 4.63 238: 2.00 239: 2.00 240: 2.02 241: 1.92 242: 1.90 243: 1.91 244: 1.91 245: 1.92 246: 1.88 247: 1.95 248: 1.87 249: 1.91 250: 1.96 251: 1.89 252: 1.91 253: 1.90 254: 1.90 255: 1.90 256: 1.91 257: 1.90 258: 1.93 259: 1.94 260: 1.89 261: 1.93 262: 1.84 263: 1.89 264: 1.85 265: 1.97 266: 1.96 267: 1.95 268: 1.79 269: 1.79 270: 1.80 271: 2.02 272: 1.71 273: 1.80 274: 1.86 275: 1.90 276: 1.75 277: 1.74 278: 1.75 279: 1.52 280: 1.60 281: 1.60 282: 1.72 283: 1.79 284: 1.90 285: 1.77 286: 1.88 287: 1.82 288: 1.86 289: 1.77 290: 1.88 291: 1.88 292: 1.91 293: 1.78 294: 1.73 295: 1.69 296: 1.58 297: 1.85 298: 1.85 299: 1.76 300: 1.81 301: 1.74 302: 1.80 303: 1.91 304: 1.78 305: 1.74 306: 1.76 307: 1.85 308: 1.65 309: 1.62 310: 1.59 311: 1.58 312: 1.57 313: 1.67 314: 1.75 315: 1.62 316: 1.77 317: 1.79 318: 1.76 319: 1.82 320: 1.59 321: 1.72 322: 1.77 323: 1.92 324: 1.70 325: 1.72 326: 1.86 327: 1.70 328: 1.72 329: 1.71 330: 1.55 331: 1.57 332: 1.60 333: 1.59 334: 1.71 335: 1.66 336: 1.59 337: 1.52 338: 1.80 339: 1.78 IR intensities (km·mol⁻¹) 1: 0.71 2: 1.12 3: 0.77 4: 1.07 5: 0.35 6: 1.58 7: 1.22 8: 0.21 9: 1.03 10: 0.37 11: 2.24 12: 2.63 13: 0.78 14: 0.30 15: 2.57 16: 0.64 17: 3.54 18: 0.19 19: 2.18 20: 1.54 21: 1.37 22: 0.64 23: 0.59 24: 0.50 25: 0.77 26: 1.22 27: 2.50 28: 0.10 29: 0.14 30: 0.62 31: 0.54 32: 0.01 33: 0.10 34: 0.20 35: 0.91 36: 2.83 37: 2.28 38: 3.66 39: 2.44 40: 0.95 41: 2.13 42: 8.03 43: 1.26 44: 3.11 45: 4.76 46: 2.85 47: 2.64 48: 0.84 49: 3.48 50: 0.37 51: 6.86 52: 1.66 53: 8.06 54: 0.33 55: 0.75 56: 2.34 57: 12.74 58: 15.12 59: 25.88 60: 18.84 61: 27.20 62: 9.95 63: 8.54 64: 7.27 65: 9.22 66: 16.44 67: 12.14 68: 9.31 69: 3.57 70: 3.05 71: 0.51 72: 1.77 73: 7.84 74: 3.40 75: 2.57 76: 0.18 77: 4.68 78: 1.48 79: 4.82 80: 1.92 81: 7.68 82: 23.17 83: 21.13 84: 16.87 85: 77.99 86: 0.67 87: 35.13 88: 10.48 89: 5.52 90: 7.08 91: 81.33 92: 1.35 93: 0.95 94: 1.10 95: 8.13 96:173.71 97: 1.43 98: 12.26 99: 6.58 100: 17.52 101: 9.25 102: 8.81 103: 17.60 104: 3.24 105: 34.46 106: 7.09 107: 6.17 108: 4.91 109: 0.85 110: 3.17 111: 9.38 112: 1.81 113: 4.03 114: 1.23 115: 2.48 116: 1.95 117: 0.06 118: 4.13 119: 1.08 120: 13.98 121: 9.98 122: 10.46 123: 20.57 124: 13.95 125: 4.47 126: 6.73 127: 22.04 128: 21.41 129: 5.25 130: 4.36 131: 58.76 132: 1.21 133: 25.33 134: 54.28 135: 20.01 136: 1.92 137: 13.23 138: 5.91 139: 4.44 140: 6.68 141: 5.22 142: 2.01 143: 0.21 144: 7.10 145: 4.11 146: 23.30 147: 12.96 148: 3.31 149: 1.20 150: 0.59 151: 6.60 152: 0.23 153: 2.72 154: 5.23 155: 1.51 156: 3.36 157: 5.19 158: 4.23 159: 5.35 160: 6.79 161: 7.20 162: 15.49 163: 6.31 164: 15.75 165: 7.59 166: 4.83 167: 47.60 168: 5.64 169: 9.58 170: 4.70 171: 7.19 172: 14.70 173: 3.66 174: 5.35 175: 23.85 176: 1.30 177: 13.52 178: 15.51 179: 25.29 180: 14.39 181: 1.72 182: 5.69 183: 2.94 184: 7.96 185: 4.95 186: 4.45 187: 5.99 188: 4.04 189: 0.95 190: 12.11 191: 7.89 192: 4.05 193: 13.54 194: 16.23 195: 9.48 196: 3.33 197: 10.99 198: 2.68 199: 4.48 200: 3.44 201: 15.55 202: 6.89 203: 7.61 204: 13.87 205: 0.18 206: 14.52 207: 8.24 208: 1.06 209: 11.73 210: 19.72 211: 4.68 212: 5.38 213: 5.88 214: 0.53 215: 8.66 216: 0.74 217: 5.07 218: 11.20 219: 11.56 220: 1.36 221: 5.47 222: 0.62 223: 8.51 224: 0.81 225: 0.77 226: 2.70 227: 8.13 228: 4.55 229: 3.85 230: 5.92 231: 1.96 232: 4.09 233: 3.56 234: 7.34 235: 1.60 236: 2.08 237: 4.42 238: 2.48 239: 2.32 240: 0.23 241: 2.48 242: 5.86 243: 1.83 244: 1.96 245: 2.69 246: 0.30 247: 2.90 248: 0.55 249: 0.65 250: 0.86 251: 2.10 252: 2.59 253: 0.15 254: 0.58 255: 0.37 256: 0.47 257: 2.35 258: 0.20 259: 2.38 260: 0.86 261: 0.05 262: 1.38 263: 1.42 264: 1.87 265: 0.95 266: 0.96 267: 0.43 268: 0.11 269: 0.46 270: 0.47 271: 64.42 272:294.99 273: 52.38 274: 44.45 275: 18.35 276: 24.22 277: 40.50 278: 69.73 279: 54.09 280: 58.40 281: 45.24 282: 47.92 283: 38.35 284: 50.26 285: 28.64 286: 8.61 287: 32.00 288: 42.28 289: 3.47 290: 20.15 291: 22.27 292: 11.39 293: 52.95 294: 35.41 295: 37.66 296: 51.88 297: 2.83 298: 94.53 299: 49.37 300: 38.40 301: 40.86 302: 56.66 303: 45.34 304: 4.51 305: 6.26 306: 4.40 307: 88.59 308: 34.17 309: 36.27 310: 80.10 311: 16.58 312:165.98 313: 31.74 314: 26.13 315: 39.82 316: 6.81 317:146.07 318: 52.30 319: 7.14 320: 58.21 321: 38.36 322: 19.99 323:107.00 324:119.21 325: 33.35 326: 11.58 327: 53.01 328: 5.31 329:103.94 330: 95.00 331: 15.69 332:223.27 333: 3.96 334: 65.11 335: 37.25 336: 96.68 337: 81.60 338: 3.88 339: 30.86 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: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 333 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.52 -2.64172 ( 0.03%) -1.65989 ( 99.97%) -1.66018 2 14.90 -2.15237 ( 0.78%) -1.41521 ( 99.22%) -1.42097 3 16.82 -2.08053 ( 1.26%) -1.37927 ( 98.74%) -1.38814 4 22.17 -1.91714 ( 3.72%) -1.29752 ( 96.28%) -1.32056 5 27.58 -1.78783 ( 8.47%) -1.23280 ( 91.53%) -1.27981 6 32.16 -1.69686 ( 14.62%) -1.18723 ( 85.38%) -1.26174 7 32.25 -1.69532 ( 14.75%) -1.18647 ( 85.25%) -1.26152 8 37.65 -1.60380 ( 24.32%) -1.14060 ( 75.68%) -1.25327 9 43.96 -1.51231 ( 37.39%) -1.09471 ( 62.61%) -1.25087 10 52.30 -1.40982 ( 54.48%) -1.04323 ( 45.52%) -1.24295 11 59.35 -1.33534 ( 66.50%) -1.00577 ( 33.50%) -1.22493 12 64.66 -1.28488 ( 73.67%) -0.98035 ( 26.33%) -1.20469 13 72.45 -1.21815 ( 81.51%) -0.94668 ( 18.49%) -1.16795 14 77.91 -1.17553 ( 85.50%) -0.92514 ( 14.50%) -1.13922 15 80.40 -1.15713 ( 86.99%) -0.91583 ( 13.01%) -1.12574 16 85.54 -1.12088 ( 89.55%) -0.89746 ( 10.45%) -1.09753 17 90.47 -1.08819 ( 91.47%) -0.88087 ( 8.53%) -1.07050 18 96.87 -1.04837 ( 93.37%) -0.86061 ( 6.63%) -1.03593 19 106.26 -0.99466 ( 95.33%) -0.83322 ( 4.67%) -0.98712 20 114.95 -0.94919 ( 96.54%) -0.80994 ( 3.46%) -0.94438 21 116.30 -0.94245 ( 96.70%) -0.80648 ( 3.30%) -0.93795 22 120.79 -0.92061 ( 97.15%) -0.79526 ( 2.85%) -0.91704 23 131.65 -0.87112 ( 97.96%) -0.76974 ( 2.04%) -0.86905 24 137.07 -0.84805 ( 98.26%) -0.75780 ( 1.74%) -0.84648 25 141.59 -0.82953 ( 98.47%) -0.74819 ( 1.53%) -0.82829 26 149.00 -0.80053 ( 98.75%) -0.73308 ( 1.25%) -0.79968 27 153.99 -0.78183 ( 98.90%) -0.72331 ( 1.10%) -0.78119 28 155.04 -0.77799 ( 98.93%) -0.72129 ( 1.07%) -0.77738 29 165.22 -0.74213 ( 99.17%) -0.70246 ( 0.83%) -0.74180 30 177.83 -0.70097 ( 99.38%) -0.68067 ( 0.62%) -0.70084 31 188.79 -0.66776 ( 99.51%) -0.66296 ( 0.49%) -0.66774 32 190.99 -0.66134 ( 99.53%) -0.65952 ( 0.47%) -0.66133 33 202.28 -0.62977 ( 99.63%) -0.64251 ( 0.37%) -0.62982 34 209.32 -0.61109 ( 99.68%) -0.63238 ( 0.32%) -0.61116 35 215.84 -0.59443 ( 99.71%) -0.62329 ( 0.29%) -0.59451 36 218.36 -0.58814 ( 99.73%) -0.61985 ( 0.27%) -0.58823 37 224.63 -0.57287 ( 99.76%) -0.61146 ( 0.24%) -0.57296 38 229.50 -0.56138 ( 99.78%) -0.60512 ( 0.22%) -0.56148 39 238.98 -0.53979 ( 99.81%) -0.59312 ( 0.19%) -0.53989 40 243.99 -0.52880 ( 99.82%) -0.58698 ( 0.18%) -0.52890 41 248.79 -0.51852 ( 99.84%) -0.58120 ( 0.16%) -0.51862 42 254.68 -0.50625 ( 99.85%) -0.57427 ( 0.15%) -0.50635 43 260.67 -0.49412 ( 99.86%) -0.56739 ( 0.14%) -0.49422 44 266.69 -0.48228 ( 99.88%) -0.56062 ( 0.12%) -0.48238 45 277.38 -0.46207 ( 99.89%) -0.54898 ( 0.11%) -0.46216 46 290.99 -0.43775 ( 99.91%) -0.53479 ( 0.09%) -0.43783 47 296.76 -0.42788 ( 99.92%) -0.52897 ( 0.08%) -0.42796 48 299.96 -0.42252 ( 99.92%) -0.52580 ( 0.08%) -0.42260 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.874E+23 29331.525 178.771 184.756 ROT 0.821E+08 888.752 2.981 39.196 INT 0.717E+31 30220.278 181.752 223.952 TR 0.208E+29 1481.254 4.968 45.794 TOT 31701.5316 186.7203 269.7462 1128.6183 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.505196E-01 0.104932E+01 0.128165E+00 0.921150E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.135303018316 Eh :: ::.................................................:: :: total energy -142.056453436517 Eh :: :: zero point energy 0.998795953738 Eh :: :: G(RRHO) w/o ZPVE -0.077645535536 Eh :: :: G(RRHO) contrib. 0.921150418202 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.056453436517 Eh | | TOTAL ENTHALPY -141.007137876419 Eh | | TOTAL FREE ENERGY -141.135303018316 Eh | | GRADIENT NORM 0.000413745038 Eh/α | | HOMO-LUMO GAP 0.939311284611 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:23.982 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 30.227 sec * cpu-time: 0 d, 0 h, 5 min, 47.263 sec * ratio c/w: 11.488 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.219 sec * cpu-time: 0 d, 0 h, 0 min, 2.629 sec * ratio c/w: 11.989 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.385 sec * cpu-time: 0 d, 0 h, 1 min, 4.578 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 24.040 sec * cpu-time: 0 d, 0 h, 4 min, 37.461 sec * ratio c/w: 11.542 speedup