----------------------------------------------------------- | ===================== | | 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 12:30:04.042 ------------------------------------------------- | 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 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 135 5 fragment masses (1/2) : 817.14 18.04 CMA distance (Bohr) : 2.933 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 308 : : # atomic orbitals 307 : : # shells 195 : : # electrons 311 : : 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 -166.1887587 -0.166189E+03 0.444E+00 0.96 0.0 T 2 -166.0371534 0.151605E+00 0.603E+00 0.19 1.0 T 3 -167.3052040 -0.126805E+01 0.401E+00 0.76 1.0 T 4 -167.6597348 -0.354531E+00 0.127E+00 0.63 1.0 T 5 -167.6558850 0.384981E-02 0.145E+00 0.56 1.0 T 6 -167.6639450 -0.805996E-02 0.705E-01 0.59 1.0 T 7 -167.6675426 -0.359768E-02 0.310E-01 0.56 1.0 T 8 -167.6681868 -0.644147E-03 0.141E-01 0.59 1.0 T 9 -167.6683972 -0.210364E-03 0.652E-02 0.58 1.0 T 10 -167.6684513 -0.541404E-04 0.286E-02 0.59 1.0 T 11 -167.6684593 -0.797790E-05 0.190E-02 0.59 1.0 T 12 -167.6684626 -0.329710E-05 0.603E-03 0.59 1.4 T 13 -167.6684633 -0.689889E-06 0.309E-03 0.59 2.7 T 14 -167.6684634 -0.108049E-06 0.111E-03 0.59 7.6 T 15 -167.6684634 -0.277743E-07 0.886E-04 0.59 9.5 T 16 -167.6684634 -0.806520E-08 0.455E-04 0.59 18.6 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7025924 -19.1185 ... ... ... ... 150 2.0000 -0.3922640 -10.6740 151 2.0000 -0.3828819 -10.4187 152 2.0000 -0.3715411 -10.1101 153 2.0000 -0.3625159 -9.8646 154 2.0000 -0.3619509 -9.8492 155 2.0000 -0.3612453 -9.8300 156 1.0000 -0.3206630 -8.7257 (HOMO) 157 0.0000 -0.2991406 -8.1400 (LUMO) 158 -0.2268195 -6.1721 159 -0.2163275 -5.8866 160 -0.1400254 -3.8103 161 -0.0820275 -2.2321 ... ... ... 307 2.0458121 55.6694 ------------------------------------------------------------- HL-Gap 0.0215223 Eh 0.5857 eV Fermi-level -0.3252999 Eh -8.8519 eV SCC (total) 0 d, 0 h, 0 min, 0.284 sec SCC setup ... 0 min, 0.004 sec ( 1.308%) Dispersion ... 0 min, 0.003 sec ( 1.014%) classical contributions ... 0 min, 0.000 sec ( 0.104%) integral evaluation ... 0 min, 0.012 sec ( 4.187%) iterations ... 0 min, 0.194 sec ( 68.175%) molecular gradient ... 0 min, 0.070 sec ( 24.709%) printout ... 0 min, 0.001 sec ( 0.492%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.633546688580 Eh :: :: total w/o Gsasa/hb -165.589840153961 Eh :: :: gradient norm 0.080074795791 Eh/a0 :: :: HOMO-LUMO gap 0.585651831750 eV :: ::.................................................:: :: SCC energy -167.668463402519 Eh :: :: -> isotropic ES 0.133094972631 Eh :: :: -> anisotropic ES 0.029022088419 Eh :: :: -> anisotropic XC 0.100556354964 Eh :: :: -> dispersion -0.183533365289 Eh :: :: -> Gsolv -0.080534395394 Eh :: :: -> Gelec -0.036827860775 Eh :: :: -> Gsasa -0.048230414491 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.022428792591 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000390 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 420 : : ANC micro-cycles 20 : : degrees of freedom 414 : :.................................................: : 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 1.2008027683924947E-002 Lowest eigenvalues of input Hessian 0.010000 0.011964 0.011991 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012027 0.012107 0.012162 0.012219 0.012341 0.012354 0.012497 0.012563 0.012649 Highest eigenvalues 1.422728 1.440341 1.467340 1.477841 1.485346 1.486086 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.6684634 -0.167668E+03 0.187E-04 0.59 0.0 T 2 -167.6684634 0.171491E-08 0.390E-04 0.59 21.7 T 3 -167.6684634 -0.306028E-08 0.617E-05 0.59 137.1 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.068 sec * total energy : -165.6335467 Eh change -0.3305900E-08 Eh gradient norm : 0.0800745 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3635280 α lambda -0.1662701E-01 maximum displ.: 0.0858002 α in ANC's #258, #64, #66, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.7596089 -0.167760E+03 0.120E-01 0.63 0.0 T 2 -167.7596794 -0.705371E-04 0.101E-01 0.63 1.0 T 3 -167.7597055 -0.260658E-04 0.919E-02 0.63 1.0 T 4 -167.7597193 -0.138452E-04 0.518E-02 0.62 1.0 T 5 -167.7597544 -0.350783E-04 0.217E-02 0.63 1.0 T 6 -167.7597547 -0.305119E-06 0.969E-03 0.63 1.0 T 7 -167.7597574 -0.271766E-05 0.353E-03 0.63 2.4 T 8 -167.7597578 -0.414148E-06 0.188E-03 0.63 4.5 T 9 -167.7597578 0.496129E-09 0.147E-03 0.63 5.7 T 10 -167.7597579 -0.335133E-07 0.318E-04 0.63 26.6 T 11 -167.7597579 -0.293588E-08 0.137E-04 0.63 61.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.068 sec * total energy : -165.6447319 Eh change -0.1118522E-01 Eh gradient norm : 0.0334392 Eh/α predicted -0.9413577E-02 ( -15.84%) displ. norm : 0.3231216 α lambda -0.4692328E-02 maximum displ.: 0.0843309 α in ANC's #35, #64, #45, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.8080334 -0.167808E+03 0.750E-02 0.66 0.0 T 2 -167.8080532 -0.197663E-04 0.840E-02 0.66 1.0 T 3 -167.8080767 -0.235265E-04 0.465E-02 0.66 1.0 T 4 -167.8080783 -0.159265E-05 0.307E-02 0.66 1.0 T 5 -167.8080827 -0.440996E-05 0.126E-02 0.66 1.0 T 6 -167.8080838 -0.106034E-05 0.323E-03 0.66 2.6 T 7 -167.8080839 -0.129971E-06 0.264E-03 0.66 3.2 T 8 -167.8080839 -0.247128E-07 0.105E-03 0.66 8.0 T 9 -167.8080839 -0.143292E-07 0.346E-04 0.66 24.4 T 10 -167.8080839 -0.239115E-08 0.191E-04 0.66 44.2 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.068 sec * total energy : -165.6475161 Eh change -0.2784187E-02 Eh gradient norm : 0.0085203 Eh/α predicted -0.2593854E-02 ( -6.84%) displ. norm : 0.2388288 α lambda -0.8779657E-03 maximum displ.: 0.0847237 α in ANC's #35, #11, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.8122723 -0.167812E+03 0.284E-02 0.68 0.0 T 2 -167.8122670 0.533002E-05 0.339E-02 0.67 1.0 T 3 -167.8122825 -0.155132E-04 0.166E-02 0.68 1.0 T 4 -167.8122781 0.440711E-05 0.116E-02 0.68 1.0 T 5 -167.8122831 -0.501386E-05 0.644E-03 0.67 1.3 T 6 -167.8122833 -0.154883E-06 0.246E-03 0.68 3.4 T 7 -167.8122834 -0.140777E-06 0.920E-04 0.68 9.2 T 8 -167.8122834 -0.240740E-07 0.547E-04 0.68 15.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -165.6481485 Eh change -0.6323893E-03 Eh gradient norm : 0.0059325 Eh/α predicted -0.4640385E-03 ( -26.62%) displ. norm : 0.3473091 α lambda -0.7850211E-03 maximum displ.: 0.1282414 α in ANC's #11, #35, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.8103418 -0.167810E+03 0.413E-02 0.68 0.0 T 2 -167.8103209 0.208906E-04 0.701E-02 0.68 1.0 T 3 -167.8103600 -0.390628E-04 0.201E-02 0.68 1.0 T 4 -167.8103473 0.126856E-04 0.147E-02 0.68 1.0 T 5 -167.8103604 -0.130899E-04 0.114E-02 0.68 1.0 T 6 -167.8103616 -0.124453E-05 0.276E-03 0.68 3.1 T 7 -167.8103620 -0.395041E-06 0.136E-03 0.68 6.2 T 8 -167.8103621 -0.295908E-07 0.654E-04 0.68 12.9 T 9 -167.8103621 -0.456328E-08 0.404E-04 0.68 20.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.068 sec * total energy : -165.6486469 Eh change -0.4983663E-03 Eh gradient norm : 0.0069420 Eh/α predicted -0.4398825E-03 ( -11.74%) displ. norm : 0.3201760 α lambda -0.5048446E-03 maximum displ.: 0.1311236 α in ANC's #11, #15, #35, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.8065535 -0.167807E+03 0.343E-02 0.70 0.0 T 2 -167.8065457 0.786409E-05 0.479E-02 0.70 1.0 T 3 -167.8065602 -0.145849E-04 0.173E-02 0.70 1.0 T 4 -167.8065572 0.307930E-05 0.171E-02 0.70 1.0 T 5 -167.8065608 -0.365088E-05 0.466E-03 0.70 1.8 T 6 -167.8065609 -0.121385E-06 0.224E-03 0.70 3.8 T 7 -167.8065611 -0.159855E-06 0.735E-04 0.70 11.5 T 8 -167.8065611 -0.422497E-08 0.585E-04 0.70 14.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.068 sec * total energy : -165.6489709 Eh change -0.3240484E-03 Eh gradient norm : 0.0068619 Eh/α predicted -0.2782999E-03 ( -14.12%) displ. norm : 0.3188823 α lambda -0.4142812E-03 maximum displ.: 0.1372068 α in ANC's #11, #15, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.8053059 -0.167805E+03 0.262E-02 0.70 0.0 T 2 -167.8053084 -0.245825E-05 0.171E-02 0.70 1.0 T 3 -167.8053062 0.215672E-05 0.228E-02 0.70 1.0 T 4 -167.8053096 -0.338465E-05 0.623E-03 0.70 1.4 T 5 -167.8053102 -0.581756E-06 0.330E-03 0.70 2.6 T 6 -167.8053105 -0.375902E-06 0.149E-03 0.70 5.7 T 7 -167.8053105 -0.570205E-08 0.561E-04 0.70 15.1 T 8 -167.8053106 -0.881869E-08 0.416E-04 0.70 20.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.068 sec * total energy : -165.6492900 Eh change -0.3190919E-03 Eh gradient norm : 0.0053495 Eh/α predicted -0.2282046E-03 ( -28.48%) displ. norm : 0.4000210 α lambda -0.4635457E-03 maximum displ.: 0.1682533 α in ANC's #11, #17, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.8071448 -0.167807E+03 0.327E-02 0.71 0.0 T 2 -167.8071421 0.269297E-05 0.353E-02 0.71 1.0 T 3 -167.8071468 -0.471389E-05 0.247E-02 0.71 1.0 T 4 -167.8071467 0.351355E-07 0.150E-02 0.71 1.0 T 5 -167.8071491 -0.234739E-05 0.442E-03 0.71 1.9 T 6 -167.8071492 -0.108817E-06 0.137E-03 0.71 6.1 T 7 -167.8071493 -0.744798E-07 0.685E-04 0.71 12.3 T 8 -167.8071493 -0.258184E-07 0.258E-04 0.71 32.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -165.6496243 Eh change -0.3342731E-03 Eh gradient norm : 0.0050408 Eh/α predicted -0.2688605E-03 ( -19.57%) displ. norm : 0.3660854 α lambda -0.2903422E-03 maximum displ.: 0.1527308 α in ANC's #11, #17, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.8092033 -0.167809E+03 0.343E-02 0.72 0.0 T 2 -167.8091877 0.155317E-04 0.602E-02 0.72 1.0 T 3 -167.8092072 -0.194661E-04 0.169E-02 0.72 1.0 T 4 -167.8092058 0.139092E-05 0.158E-02 0.72 1.0 T 5 -167.8092077 -0.191543E-05 0.308E-03 0.72 2.7 T 6 -167.8092079 -0.134742E-06 0.107E-03 0.72 7.9 T 7 -167.8092079 -0.182648E-07 0.640E-04 0.72 13.2 T 8 -167.8092079 -0.190795E-07 0.426E-04 0.72 19.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -165.6498409 Eh change -0.2166544E-03 Eh gradient norm : 0.0049316 Eh/α predicted -0.1646299E-03 ( -24.01%) displ. norm : 0.3557692 α lambda -0.2376913E-03 maximum displ.: 0.1482141 α in ANC's #17, #11, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.8110837 -0.167811E+03 0.434E-02 0.73 0.0 T 2 -167.8110445 0.392594E-04 0.947E-02 0.73 1.0 T 3 -167.8110917 -0.472659E-04 0.154E-02 0.73 1.0 T 4 -167.8110899 0.185714E-05 0.185E-02 0.73 1.0 T 5 -167.8110920 -0.215483E-05 0.305E-03 0.73 2.8 T 6 -167.8110922 -0.182218E-06 0.920E-04 0.73 9.2 T 7 -167.8110922 -0.101802E-07 0.795E-04 0.73 10.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6500179 Eh change -0.1770148E-03 Eh gradient norm : 0.0036889 Eh/α predicted -0.1339198E-03 ( -24.35%) displ. norm : 0.3240595 α lambda -0.1877903E-03 maximum displ.: 0.1366693 α in ANC's #17, #11, #18, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.8118204 -0.167812E+03 0.528E-02 0.74 0.0 T 2 -167.8117513 0.691489E-04 0.127E-01 0.75 1.0 T 3 -167.8118330 -0.817869E-04 0.142E-02 0.74 1.0 T 4 -167.8118312 0.181878E-05 0.183E-02 0.74 1.0 T 5 -167.8118333 -0.210512E-05 0.252E-03 0.74 3.3 T 6 -167.8118335 -0.138779E-06 0.741E-04 0.74 11.4 T 7 -167.8118335 -0.549653E-08 0.915E-04 0.74 9.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6501548 Eh change -0.1368568E-03 Eh gradient norm : 0.0028936 Eh/α predicted -0.1037570E-03 ( -24.19%) displ. norm : 0.2735225 α lambda -0.1357548E-03 maximum displ.: 0.1137300 α in ANC's #17, #11, #18, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.8114494 -0.167811E+03 0.524E-02 0.75 0.0 T 2 -167.8113792 0.701061E-04 0.130E-01 0.75 1.0 T 3 -167.8114617 -0.824650E-04 0.126E-02 0.75 1.0 T 4 -167.8114600 0.168548E-05 0.171E-02 0.75 1.0 T 5 -167.8114620 -0.201840E-05 0.146E-03 0.75 5.8 T 6 -167.8114621 -0.320885E-07 0.767E-04 0.75 11.0 T 7 -167.8114621 -0.256026E-07 0.545E-04 0.75 15.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6502540 Eh change -0.9921422E-04 Eh gradient norm : 0.0030133 Eh/α predicted -0.7295633E-04 ( -26.47%) displ. norm : 0.2431786 α lambda -0.1113909E-03 maximum displ.: 0.0924815 α in ANC's #17, #18, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.8106348 -0.167811E+03 0.463E-02 0.75 0.0 T 2 -167.8105818 0.529588E-04 0.114E-01 0.76 1.0 T 3 -167.8106440 -0.621651E-04 0.114E-02 0.75 1.0 T 4 -167.8106423 0.163853E-05 0.159E-02 0.75 1.0 T 5 -167.8106443 -0.191313E-05 0.117E-03 0.75 7.2 T 6 -167.8106443 -0.649018E-08 0.784E-04 0.75 10.8 T 7 -167.8106443 -0.406473E-07 0.321E-04 0.75 26.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6503365 Eh change -0.8247403E-04 Eh gradient norm : 0.0029458 Eh/α predicted -0.5899265E-04 ( -28.47%) displ. norm : 0.2477364 α lambda -0.1070595E-03 maximum displ.: 0.0825666 α in ANC's #17, #18, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.8095856 -0.167810E+03 0.367E-02 0.76 0.0 T 2 -167.8095579 0.277763E-04 0.837E-02 0.76 1.0 T 3 -167.8095907 -0.328832E-04 0.115E-02 0.76 1.0 T 4 -167.8095890 0.173504E-05 0.160E-02 0.76 1.0 T 5 -167.8095910 -0.196628E-05 0.115E-03 0.76 7.4 T 6 -167.8095910 -0.219921E-07 0.618E-04 0.76 13.7 T 7 -167.8095910 -0.137838E-07 0.374E-04 0.76 22.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6504171 Eh change -0.8060041E-04 Eh gradient norm : 0.0026083 Eh/α predicted -0.5681640E-04 ( -29.51%) displ. norm : 0.2773430 α lambda -0.1141824E-03 maximum displ.: 0.0872765 α in ANC's #4, #15, #18, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.8089705 -0.167809E+03 0.280E-02 0.76 0.0 T 2 -167.8089621 0.841232E-05 0.490E-02 0.76 1.0 T 3 -167.8089724 -0.103241E-04 0.134E-02 0.76 1.0 T 4 -167.8089711 0.129855E-05 0.148E-02 0.76 1.0 T 5 -167.8089727 -0.161737E-05 0.115E-03 0.76 7.4 T 6 -167.8089728 -0.300575E-07 0.516E-04 0.76 16.4 T 7 -167.8089728 -0.248338E-08 0.519E-04 0.76 16.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6505038 Eh change -0.8668455E-04 Eh gradient norm : 0.0028806 Eh/α predicted -0.6148744E-04 ( -29.07%) displ. norm : 0.3282954 α lambda -0.1239453E-03 maximum displ.: 0.1103658 α in ANC's #4, #11, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.8081747 -0.167808E+03 0.257E-02 0.76 0.0 T 2 -167.8081741 0.625342E-06 0.225E-02 0.77 1.0 T 3 -167.8081743 -0.151149E-06 0.208E-02 0.76 1.0 T 4 -167.8081752 -0.964405E-06 0.992E-03 0.76 1.0 T 5 -167.8081758 -0.570335E-06 0.134E-03 0.76 6.3 T 6 -167.8081758 -0.323430E-07 0.525E-04 0.76 16.1 T 7 -167.8081758 -0.271854E-09 0.682E-04 0.76 12.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6505989 Eh change -0.9513602E-04 Eh gradient norm : 0.0037391 Eh/α predicted -0.6865500E-04 ( -27.83%) displ. norm : 0.3424831 α lambda -0.1375242E-03 maximum displ.: 0.1229352 α in ANC's #4, #15, #14, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.8095975 -0.167810E+03 0.290E-02 0.77 0.0 T 2 -167.8095928 0.468272E-05 0.371E-02 0.77 1.0 T 3 -167.8095984 -0.557869E-05 0.190E-02 0.77 1.0 T 4 -167.8095978 0.572483E-06 0.149E-02 0.77 1.0 T 5 -167.8095994 -0.158600E-05 0.123E-03 0.77 6.9 T 6 -167.8095995 -0.490545E-07 0.663E-04 0.77 12.7 T 7 -167.8095995 -0.664861E-08 0.540E-04 0.77 15.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -165.6506974 Eh change -0.9849700E-04 Eh gradient norm : 0.0035387 Eh/α predicted -0.7683002E-04 ( -22.00%) displ. norm : 0.3938211 α lambda -0.1221082E-03 maximum displ.: 0.1461471 α in ANC's #11, #4, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.8078031 -0.167808E+03 0.295E-02 0.78 0.0 T 2 -167.8078026 0.533317E-06 0.253E-02 0.78 1.0 T 3 -167.8078017 0.904371E-06 0.274E-02 0.78 1.0 T 4 -167.8078039 -0.227253E-05 0.987E-03 0.78 1.0 T 5 -167.8078047 -0.719746E-06 0.179E-03 0.78 4.7 T 6 -167.8078047 -0.417461E-07 0.711E-04 0.78 11.9 T 7 -167.8078047 -0.195598E-08 0.583E-04 0.78 14.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6507739 Eh change -0.7649606E-04 Eh gradient norm : 0.0038446 Eh/α predicted -0.7052723E-04 ( -7.80%) displ. norm : 0.2459662 α lambda -0.1212093E-03 maximum displ.: 0.0993809 α in ANC's #4, #15, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.8122441 -0.167812E+03 0.314E-02 0.78 0.0 T 2 -167.8122273 0.168001E-04 0.656E-02 0.78 1.0 T 3 -167.8122484 -0.210992E-04 0.118E-02 0.78 1.0 T 4 -167.8122470 0.142690E-05 0.150E-02 0.78 1.0 T 5 -167.8122487 -0.164839E-05 0.202E-03 0.78 4.2 T 6 -167.8122487 -0.845819E-07 0.670E-04 0.78 12.6 T 7 -167.8122488 -0.685867E-08 0.432E-04 0.78 19.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -165.6508375 Eh change -0.6362209E-04 Eh gradient norm : 0.0027451 Eh/α predicted -0.6427465E-04 ( 1.03%) displ. norm : 0.2787017 α lambda -0.6910977E-04 maximum displ.: 0.1116722 α in ANC's #4, #11, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.8103998 -0.167810E+03 0.230E-02 0.79 0.0 T 2 -167.8103966 0.314518E-05 0.320E-02 0.79 1.0 T 3 -167.8104005 -0.390897E-05 0.141E-02 0.79 1.0 T 4 -167.8104004 0.105592E-06 0.945E-03 0.79 1.0 T 5 -167.8104010 -0.604462E-06 0.130E-03 0.79 6.5 T 6 -167.8104010 -0.283062E-07 0.450E-04 0.79 18.8 T 7 -167.8104010 -0.885876E-09 0.322E-04 0.79 26.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6508897 Eh change -0.5216978E-04 Eh gradient norm : 0.0027868 Eh/α predicted -0.3723918E-04 ( -28.62%) displ. norm : 0.3094048 α lambda -0.1040065E-03 maximum displ.: 0.1362956 α in ANC's #4, #2, #11, ... * RMSD in coord.: 0.3865993 α energy gain -0.1734300E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0015348972625836E-002 Lowest eigenvalues of input Hessian 0.010000 0.010009 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010145 0.010202 0.010287 0.010393 0.010425 0.010614 0.010677 0.010755 0.010892 Highest eigenvalues 1.477190 1.478835 1.494552 1.516224 1.521108 1.531018 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.8099863 -0.167810E+03 0.266E-02 0.80 0.0 T 2 -167.8099814 0.489522E-05 0.392E-02 0.80 1.0 T 3 -167.8099881 -0.670911E-05 0.154E-02 0.80 1.0 T 4 -167.8099876 0.533396E-06 0.129E-02 0.80 1.0 T 5 -167.8099887 -0.109926E-05 0.281E-03 0.80 3.0 T 6 -167.8099888 -0.113989E-06 0.525E-04 0.80 16.1 T 7 -167.8099888 0.114515E-07 0.529E-04 0.80 16.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6509551 Eh change -0.6538184E-04 Eh gradient norm : 0.0029135 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0339780 α lambda -0.3082676E-04 maximum displ.: 0.0100182 α in ANC's #23, #3, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.8111704 -0.167811E+03 0.458E-03 0.80 0.0 T 2 -167.8111704 -0.353371E-07 0.506E-03 0.80 1.7 T 3 -167.8111705 -0.954633E-07 0.270E-03 0.80 3.1 T 4 -167.8111705 -0.187228E-08 0.109E-03 0.80 7.7 T 5 -167.8111705 -0.136735E-07 0.985E-04 0.80 8.6 T 6 -167.8111705 -0.556514E-08 0.203E-04 0.80 41.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.6509792 Eh change -0.2411427E-04 Eh gradient norm : 0.0013163 Eh/α predicted -0.1546033E-04 ( -35.89%) displ. norm : 0.1274053 α lambda -0.3749621E-04 maximum displ.: 0.0429476 α in ANC's #23, #3, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.8127205 -0.167813E+03 0.126E-02 0.80 0.0 T 2 -167.8127204 0.156544E-06 0.157E-02 0.80 1.0 T 3 -167.8127213 -0.970280E-06 0.813E-03 0.80 1.0 T 4 -167.8127212 0.138389E-06 0.541E-03 0.80 1.6 T 5 -167.8127215 -0.280463E-06 0.235E-03 0.80 3.6 T 6 -167.8127215 -0.330751E-07 0.609E-04 0.80 13.9 T 7 -167.8127215 -0.195689E-07 0.238E-04 0.80 35.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6510068 Eh change -0.2766054E-04 Eh gradient norm : 0.0026758 Eh/α predicted -0.2095740E-04 ( -24.23%) displ. norm : 0.0436387 α lambda -0.1855055E-04 maximum displ.: 0.0167790 α in ANC's #3, #1, #23, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.8121435 -0.167812E+03 0.487E-03 0.80 0.0 T 2 -167.8121432 0.234166E-06 0.865E-03 0.80 1.0 T 3 -167.8121436 -0.366757E-06 0.197E-03 0.80 4.3 T 4 -167.8121436 0.489592E-07 0.263E-03 0.80 3.2 T 5 -167.8121436 -0.485716E-07 0.846E-04 0.80 10.0 T 6 -167.8121436 -0.107451E-07 0.189E-04 0.80 44.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.069 sec * total energy : -165.6510212 Eh change -0.1438773E-04 Eh gradient norm : 0.0021654 Eh/α predicted -0.9294531E-05 ( -35.40%) displ. norm : 0.1306754 α lambda -0.4435967E-04 maximum displ.: 0.0526117 α in ANC's #3, #1, #23, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.8105014 -0.167811E+03 0.899E-03 0.80 0.0 T 2 -167.8105015 -0.108805E-06 0.618E-03 0.80 1.4 T 3 -167.8105010 0.506775E-06 0.949E-03 0.80 1.0 T 4 -167.8105015 -0.531057E-06 0.209E-03 0.80 4.0 T 5 -167.8105016 -0.120089E-06 0.163E-03 0.80 5.2 T 6 -167.8105016 -0.150519E-07 0.203E-04 0.80 41.7 T 7 -167.8105016 -0.188408E-09 0.216E-04 0.80 39.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6510535 Eh change -0.3226547E-04 Eh gradient norm : 0.0012367 Eh/α predicted -0.2256317E-04 ( -30.07%) displ. norm : 0.2598704 α lambda -0.3665406E-04 maximum displ.: 0.1088775 α in ANC's #3, #1, #23, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.8091508 -0.167809E+03 0.166E-02 0.80 0.0 T 2 -167.8091510 -0.205479E-06 0.115E-02 0.80 1.0 T 3 -167.8091498 0.115503E-05 0.173E-02 0.80 1.0 T 4 -167.8091511 -0.122465E-05 0.356E-03 0.80 2.4 T 5 -167.8091514 -0.303063E-06 0.270E-03 0.80 3.1 T 6 -167.8091514 -0.434358E-07 0.323E-04 0.80 26.1 T 7 -167.8091514 -0.283450E-09 0.293E-04 0.80 28.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6510874 Eh change -0.3386556E-04 Eh gradient norm : 0.0026505 Eh/α predicted -0.1887795E-04 ( -44.26%) displ. norm : 0.1178189 α lambda -0.2615702E-04 maximum displ.: 0.0528939 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.8097924 -0.167810E+03 0.760E-03 0.80 0.0 T 2 -167.8097923 0.722957E-07 0.694E-03 0.80 1.2 T 3 -167.8097924 -0.825250E-07 0.549E-03 0.80 1.5 T 4 -167.8097924 -0.666164E-07 0.113E-03 0.80 7.5 T 5 -167.8097925 -0.360830E-07 0.575E-04 0.80 14.7 T 6 -167.8097925 -0.239984E-08 0.190E-04 0.80 44.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.6511102 Eh change -0.2283868E-04 Eh gradient norm : 0.0021473 Eh/α predicted -0.1326526E-04 ( -41.92%) displ. norm : 0.2792970 α lambda -0.6196211E-04 maximum displ.: 0.1294674 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.8114831 -0.167811E+03 0.178E-02 0.80 0.0 T 2 -167.8114829 0.208719E-06 0.145E-02 0.80 1.0 T 3 -167.8114827 0.193356E-06 0.144E-02 0.80 1.0 T 4 -167.8114835 -0.769801E-06 0.282E-03 0.80 3.0 T 5 -167.8114836 -0.827185E-07 0.162E-03 0.80 5.2 T 6 -167.8114836 -0.181579E-07 0.485E-04 0.80 17.4 T 7 -167.8114836 -0.122145E-08 0.361E-04 0.80 23.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6511547 Eh change -0.4447802E-04 Eh gradient norm : 0.0010650 Eh/α predicted -0.3340190E-04 ( -24.90%) displ. norm : 0.3893003 α lambda -0.3669380E-04 maximum displ.: 0.1858912 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.8117773 -0.167812E+03 0.238E-02 0.79 0.0 T 2 -167.8117769 0.378828E-06 0.193E-02 0.79 1.0 T 3 -167.8117761 0.761790E-06 0.216E-02 0.79 1.0 T 4 -167.8117775 -0.134181E-05 0.819E-03 0.79 1.0 T 5 -167.8117779 -0.439084E-06 0.147E-03 0.79 5.8 T 6 -167.8117779 -0.306888E-07 0.481E-04 0.79 17.6 T 7 -167.8117779 -0.247027E-08 0.421E-04 0.79 20.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6511908 Eh change -0.3616628E-04 Eh gradient norm : 0.0017380 Eh/α predicted -0.1958694E-04 ( -45.84%) displ. norm : 0.2140048 α lambda -0.2698375E-04 maximum displ.: 0.1079647 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.8123426 -0.167812E+03 0.148E-02 0.79 0.0 T 2 -167.8123409 0.167508E-05 0.223E-02 0.79 1.0 T 3 -167.8123429 -0.201177E-05 0.850E-03 0.79 1.0 T 4 -167.8123428 0.965498E-07 0.397E-03 0.79 2.1 T 5 -167.8123430 -0.237751E-06 0.101E-03 0.79 8.4 T 6 -167.8123431 -0.111697E-07 0.387E-04 0.79 21.9 T 7 -167.8123431 -0.240590E-08 0.189E-04 0.79 44.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6512220 Eh change -0.3116244E-04 Eh gradient norm : 0.0014737 Eh/α predicted -0.1378804E-04 ( -55.75%) displ. norm : 0.3142642 α lambda -0.4589135E-04 maximum displ.: 0.1590837 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.8119055 -0.167812E+03 0.319E-02 0.79 0.0 T 2 -167.8118857 0.198142E-04 0.695E-02 0.79 1.0 T 3 -167.8119093 -0.236189E-04 0.115E-02 0.79 1.0 T 4 -167.8119083 0.103205E-05 0.128E-02 0.79 1.0 T 5 -167.8119094 -0.114786E-05 0.229E-03 0.79 3.7 T 6 -167.8119095 -0.790658E-07 0.746E-04 0.79 11.3 T 7 -167.8119095 -0.138022E-07 0.432E-04 0.79 19.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6512747 Eh change -0.5269993E-04 Eh gradient norm : 0.0014178 Eh/α predicted -0.2395353E-04 ( -54.55%) displ. norm : 0.4047684 α lambda -0.4894526E-04 maximum displ.: 0.2052593 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.8104957 -0.167810E+03 0.496E-02 0.79 0.0 T 2 -167.8104392 0.564816E-04 0.118E-01 0.80 1.0 T 3 -167.8105059 -0.667054E-04 0.144E-02 0.79 1.0 T 4 -167.8105043 0.163554E-05 0.173E-02 0.79 1.0 T 5 -167.8105061 -0.178134E-05 0.332E-03 0.79 2.5 T 6 -167.8105063 -0.182952E-06 0.104E-03 0.79 8.1 T 7 -167.8105063 -0.200592E-07 0.561E-04 0.79 15.1 T 8 -167.8105063 -0.987896E-08 0.294E-04 0.79 28.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.070 sec * total energy : -165.6513270 Eh change -0.5226009E-04 Eh gradient norm : 0.0019071 Eh/α predicted -0.2625709E-04 ( -49.76%) displ. norm : 0.3217754 α lambda -0.4356576E-04 maximum displ.: 0.1514340 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.8114402 -0.167811E+03 0.498E-02 0.80 0.0 T 2 -167.8113790 0.611923E-04 0.123E-01 0.80 1.0 T 3 -167.8114513 -0.723088E-04 0.127E-02 0.80 1.0 T 4 -167.8114503 0.109649E-05 0.155E-02 0.80 1.0 T 5 -167.8114515 -0.122864E-05 0.333E-03 0.80 2.5 T 6 -167.8114517 -0.192241E-06 0.115E-03 0.80 7.3 T 7 -167.8114517 -0.216838E-07 0.592E-04 0.80 14.3 T 8 -167.8114517 -0.761563E-08 0.270E-04 0.80 31.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -165.6513665 Eh change -0.3955220E-04 Eh gradient norm : 0.0019140 Eh/α predicted -0.2278724E-04 ( -42.39%) displ. norm : 0.3392234 α lambda -0.3714066E-04 maximum displ.: 0.1799386 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.8101561 -0.167810E+03 0.380E-02 0.80 0.0 T 2 -167.8101240 0.320375E-04 0.893E-02 0.80 1.0 T 3 -167.8101618 -0.377993E-04 0.114E-02 0.80 1.0 T 4 -167.8101608 0.103059E-05 0.138E-02 0.80 1.0 T 5 -167.8101619 -0.113642E-05 0.210E-03 0.80 4.0 T 6 -167.8101620 -0.786870E-07 0.795E-04 0.80 10.6 T 7 -167.8101620 -0.122091E-07 0.436E-04 0.80 19.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6514038 Eh change -0.3732390E-04 Eh gradient norm : 0.0020448 Eh/α predicted -0.1952328E-04 ( -47.69%) displ. norm : 0.1466102 α lambda -0.4241731E-04 maximum displ.: 0.0778269 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.8109585 -0.167811E+03 0.144E-02 0.81 0.0 T 2 -167.8109547 0.383330E-05 0.313E-02 0.81 1.0 T 3 -167.8109592 -0.456546E-05 0.518E-03 0.81 1.6 T 4 -167.8109590 0.225532E-06 0.579E-03 0.81 1.5 T 5 -167.8109593 -0.258340E-06 0.608E-04 0.81 13.9 T 6 -167.8109593 -0.130057E-07 0.175E-04 0.81 48.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.069 sec * total energy : -165.6514372 Eh change -0.3334937E-04 Eh gradient norm : 0.0014043 Eh/α predicted -0.2166773E-04 ( -35.03%) displ. norm : 0.3773368 α lambda -0.5365335E-04 maximum displ.: 0.2040306 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.8119278 -0.167812E+03 0.282E-02 0.81 0.0 T 2 -167.8119175 0.102820E-04 0.530E-02 0.81 1.0 T 3 -167.8119300 -0.124712E-04 0.128E-02 0.81 1.0 T 4 -167.8119289 0.106342E-05 0.113E-02 0.81 1.0 T 5 -167.8119302 -0.130192E-05 0.134E-03 0.81 6.3 T 6 -167.8119303 -0.766829E-07 0.432E-04 0.81 19.5 T 7 -167.8119303 -0.238720E-08 0.445E-04 0.81 19.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -165.6514826 Eh change -0.4538831E-04 Eh gradient norm : 0.0018388 Eh/α predicted -0.2852827E-04 ( -37.15%) displ. norm : 0.2000909 α lambda -0.2071157E-04 maximum displ.: 0.1149846 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.8114377 -0.167811E+03 0.117E-02 0.81 0.0 T 2 -167.8114368 0.889906E-06 0.168E-02 0.81 1.0 T 3 -167.8114379 -0.107421E-05 0.704E-03 0.81 1.2 T 4 -167.8114378 0.420804E-07 0.374E-03 0.81 2.3 T 5 -167.8114380 -0.147783E-06 0.820E-04 0.81 10.3 T 6 -167.8114380 -0.103618E-07 0.169E-04 0.81 49.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.068 sec * total energy : -165.6515085 Eh change -0.2588336E-04 Eh gradient norm : 0.0013337 Eh/α predicted -0.1054504E-04 ( -59.26%) displ. norm : 0.3134027 α lambda -0.3762515E-04 maximum displ.: 0.1805891 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.8114764 -0.167811E+03 0.156E-02 0.82 0.0 T 2 -167.8114763 0.117011E-06 0.135E-02 0.82 1.0 T 3 -167.8114762 0.154188E-06 0.146E-02 0.82 1.0 T 4 -167.8114766 -0.433243E-06 0.467E-03 0.82 1.8 T 5 -167.8114770 -0.350782E-06 0.151E-03 0.82 5.6 T 6 -167.8114770 -0.211903E-07 0.397E-04 0.82 21.3 T 7 -167.8114770 -0.318533E-08 0.220E-04 0.82 38.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6515473 Eh change -0.3880961E-04 Eh gradient norm : 0.0009291 Eh/α predicted -0.1963867E-04 ( -49.40%) displ. norm : 0.2947859 α lambda -0.1946037E-04 maximum displ.: 0.1713910 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.8110298 -0.167811E+03 0.189E-02 0.82 0.0 T 2 -167.8110255 0.436233E-05 0.354E-02 0.82 1.0 T 3 -167.8110309 -0.537891E-05 0.857E-03 0.82 1.0 T 4 -167.8110306 0.290270E-06 0.626E-03 0.82 1.4 T 5 -167.8110309 -0.365716E-06 0.192E-03 0.82 4.4 T 6 -167.8110310 -0.535758E-07 0.278E-04 0.82 30.4 T 7 -167.8110310 -0.494538E-10 0.203E-04 0.82 41.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6515682 Eh change -0.2089334E-04 Eh gradient norm : 0.0011914 Eh/α predicted -0.1010900E-04 ( -51.62%) displ. norm : 0.2377636 α lambda -0.1563484E-04 maximum displ.: 0.1402480 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.8113464 -0.167811E+03 0.188E-02 0.82 0.0 T 2 -167.8113398 0.662722E-05 0.420E-02 0.82 1.0 T 3 -167.8113477 -0.791396E-05 0.641E-03 0.82 1.3 T 4 -167.8113475 0.223480E-06 0.592E-03 0.82 1.4 T 5 -167.8113477 -0.239034E-06 0.171E-03 0.82 5.0 T 6 -167.8113477 -0.476829E-07 0.235E-04 0.82 36.0 T 7 -167.8113477 -0.112237E-09 0.199E-04 0.82 42.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6515871 Eh change -0.1894479E-04 Eh gradient norm : 0.0010739 Eh/α predicted -0.8015610E-05 ( -57.69%) displ. norm : 0.3235067 α lambda -0.2142012E-04 maximum displ.: 0.1886193 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.8113324 -0.167811E+03 0.314E-02 0.82 0.0 T 2 -167.8113102 0.221780E-04 0.757E-02 0.82 1.0 T 3 -167.8113364 -0.261334E-04 0.879E-03 0.82 1.0 T 4 -167.8113359 0.503580E-06 0.924E-03 0.82 1.0 T 5 -167.8113364 -0.508826E-06 0.254E-03 0.82 3.3 T 6 -167.8113365 -0.112262E-06 0.449E-04 0.82 18.8 T 7 -167.8113365 -0.299843E-08 0.321E-04 0.82 26.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -165.6516138 Eh change -0.2670943E-04 Eh gradient norm : 0.0006563 Eh/α predicted -0.1121087E-04 ( -58.03%) displ. norm : 0.3942035 α lambda -0.2501606E-04 maximum displ.: 0.2314431 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.8116377 -0.167812E+03 0.387E-02 0.82 0.0 T 2 -167.8116034 0.343653E-04 0.941E-02 0.82 1.0 T 3 -167.8116438 -0.403969E-04 0.106E-02 0.82 1.0 T 4 -167.8116430 0.750338E-06 0.111E-02 0.82 1.0 T 5 -167.8116438 -0.751894E-06 0.303E-03 0.82 2.8 T 6 -167.8116439 -0.163387E-06 0.495E-04 0.82 17.1 T 7 -167.8116439 -0.395590E-08 0.425E-04 0.82 19.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6516416 Eh change -0.2777134E-04 Eh gradient norm : 0.0012676 Eh/α predicted -0.1337341E-04 ( -51.84%) displ. norm : 0.3439242 α lambda -0.1717307E-04 maximum displ.: 0.2018721 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.4252545 α energy gain -0.7519065E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023293209064546E-002 Lowest eigenvalues of input Hessian 0.010000 0.010022 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010048 0.010170 0.010209 0.010287 0.010414 0.010437 0.010642 0.010694 0.010766 0.010898 Highest eigenvalues 1.477041 1.480548 1.493137 1.518672 1.521973 1.528122 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.8111854 -0.167811E+03 0.333E-02 0.82 0.0 T 2 -167.8111597 0.257026E-04 0.811E-02 0.82 1.0 T 3 -167.8111899 -0.301108E-04 0.911E-03 0.82 1.0 T 4 -167.8111892 0.609109E-06 0.100E-02 0.82 1.0 T 5 -167.8111899 -0.626119E-06 0.226E-03 0.82 3.7 T 6 -167.8111900 -0.892425E-07 0.493E-04 0.82 17.1 T 7 -167.8111900 -0.414965E-08 0.402E-04 0.82 21.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6516599 Eh change -0.1829150E-04 Eh gradient norm : 0.0008453 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0296438 α lambda -0.6957872E-05 maximum displ.: 0.0087281 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.8115641 -0.167812E+03 0.337E-03 0.82 0.0 T 2 -167.8115641 0.586946E-07 0.482E-03 0.82 1.8 T 3 -167.8115642 -0.107177E-06 0.192E-03 0.82 4.4 T 4 -167.8115642 0.320928E-07 0.159E-03 0.82 5.3 T 5 -167.8115642 -0.360217E-07 0.590E-04 0.82 14.3 T 6 -167.8115642 -0.529337E-08 0.793E-05 0.82 106.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.069 sec * total energy : -165.6516683 Eh change -0.8397882E-05 Eh gradient norm : 0.0004071 Eh/α predicted -0.3490909E-05 ( -58.43%) displ. norm : 0.1264119 α lambda -0.2118419E-04 maximum displ.: 0.0390848 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.8121685 -0.167812E+03 0.109E-02 0.83 0.0 T 2 -167.8121683 0.219539E-06 0.118E-02 0.83 1.0 T 3 -167.8121687 -0.376370E-06 0.719E-03 0.83 1.2 T 4 -167.8121686 0.666887E-07 0.656E-03 0.83 1.3 T 5 -167.8121688 -0.211780E-06 0.104E-03 0.83 8.2 T 6 -167.8121688 -0.125022E-07 0.329E-04 0.83 25.7 T 7 -167.8121688 -0.216789E-08 0.270E-04 0.83 31.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -165.6516868 Eh change -0.1848794E-04 Eh gradient norm : 0.0015243 Eh/α predicted -0.1066939E-04 ( -42.29%) displ. norm : 0.1392006 α lambda -0.1803642E-04 maximum displ.: 0.0447440 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.8118611 -0.167812E+03 0.114E-02 0.83 0.0 T 2 -167.8118605 0.601230E-06 0.142E-02 0.82 1.0 T 3 -167.8118616 -0.108096E-05 0.683E-03 0.82 1.2 T 4 -167.8118613 0.366983E-06 0.508E-03 0.82 1.7 T 5 -167.8118617 -0.410432E-06 0.240E-03 0.82 3.5 T 6 -167.8118617 -0.781218E-07 0.267E-04 0.82 31.7 T 7 -167.8118617 0.227772E-09 0.323E-04 0.82 26.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -165.6517013 Eh change -0.1450426E-04 Eh gradient norm : 0.0017084 Eh/α predicted -0.9097576E-05 ( -37.28%) displ. norm : 0.1351305 α lambda -0.1697089E-04 maximum displ.: 0.0467817 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.8114522 -0.167811E+03 0.106E-02 0.83 0.0 T 2 -167.8114519 0.323302E-06 0.119E-02 0.83 1.0 T 3 -167.8114522 -0.306239E-06 0.817E-03 0.83 1.0 T 4 -167.8114523 -0.167667E-06 0.213E-03 0.83 4.0 T 5 -167.8114524 -0.318751E-07 0.783E-04 0.83 10.8 T 6 -167.8114524 -0.470862E-08 0.224E-04 0.83 37.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -165.6517209 Eh change -0.1966125E-04 Eh gradient norm : 0.0012745 Eh/α predicted -0.8554812E-05 ( -56.49%) displ. norm : 0.2691066 α lambda -0.3098325E-04 maximum displ.: 0.0969067 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.8108554 -0.167811E+03 0.234E-02 0.83 0.0 T 2 -167.8108505 0.488075E-05 0.380E-02 0.83 1.0 T 3 -167.8108565 -0.591855E-05 0.126E-02 0.83 1.0 T 4 -167.8108563 0.190357E-06 0.463E-03 0.83 1.8 T 5 -167.8108567 -0.462763E-06 0.197E-03 0.83 4.3 T 6 -167.8108568 -0.261012E-07 0.541E-04 0.83 15.6 T 7 -167.8108568 -0.682101E-08 0.356E-04 0.83 23.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6517506 Eh change -0.2963609E-04 Eh gradient norm : 0.0010212 Eh/α predicted -0.1599174E-04 ( -46.04%) displ. norm : 0.1443504 α lambda -0.1390550E-04 maximum displ.: 0.0558953 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.8110153 -0.167811E+03 0.162E-02 0.83 0.0 T 2 -167.8110105 0.482948E-05 0.360E-02 0.83 1.0 T 3 -167.8110162 -0.574846E-05 0.563E-03 0.83 1.5 T 4 -167.8110160 0.222412E-06 0.409E-03 0.83 2.1 T 5 -167.8110162 -0.246989E-06 0.121E-03 0.83 7.0 T 6 -167.8110163 -0.195411E-07 0.373E-04 0.83 22.6 T 7 -167.8110163 -0.213814E-08 0.239E-04 0.83 35.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6517659 Eh change -0.1531047E-04 Eh gradient norm : 0.0012260 Eh/α predicted -0.7022354E-05 ( -54.13%) displ. norm : 0.1856341 α lambda -0.1592244E-04 maximum displ.: 0.0777286 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.8111714 -0.167811E+03 0.221E-02 0.82 0.0 T 2 -167.8111619 0.953701E-05 0.501E-02 0.82 1.0 T 3 -167.8111732 -0.113213E-04 0.739E-03 0.82 1.1 T 4 -167.8111729 0.360582E-06 0.709E-03 0.82 1.2 T 5 -167.8111733 -0.392559E-06 0.168E-03 0.82 5.0 T 6 -167.8111733 -0.468280E-07 0.564E-04 0.82 15.0 T 7 -167.8111733 -0.422764E-08 0.356E-04 0.82 23.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6517829 Eh change -0.1704616E-04 Eh gradient norm : 0.0010246 Eh/α predicted -0.8087819E-05 ( -52.55%) displ. norm : 0.1748145 α lambda -0.1435289E-04 maximum displ.: 0.0769050 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.8116197 -0.167812E+03 0.205E-02 0.82 0.0 T 2 -167.8116110 0.871243E-05 0.484E-02 0.82 1.0 T 3 -167.8116213 -0.102987E-04 0.624E-03 0.82 1.4 T 4 -167.8116211 0.194284E-06 0.536E-03 0.82 1.6 T 5 -167.8116213 -0.209201E-06 0.156E-03 0.82 5.4 T 6 -167.8116213 -0.354694E-07 0.377E-04 0.82 22.4 T 7 -167.8116213 -0.202650E-08 0.314E-04 0.82 26.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6517969 Eh change -0.1393732E-04 Eh gradient norm : 0.0005719 Eh/α predicted -0.7275144E-05 ( -47.80%) displ. norm : 0.1551802 α lambda -0.1044871E-04 maximum displ.: 0.0757931 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.8117059 -0.167812E+03 0.144E-02 0.82 0.0 T 2 -167.8117023 0.356445E-05 0.307E-02 0.82 1.0 T 3 -167.8117066 -0.429931E-05 0.545E-03 0.82 1.5 T 4 -167.8117065 0.126937E-06 0.445E-03 0.82 1.9 T 5 -167.8117066 -0.138990E-06 0.151E-03 0.82 5.6 T 6 -167.8117067 -0.313507E-07 0.326E-04 0.82 25.9 T 7 -167.8117067 -0.122250E-08 0.236E-04 0.82 35.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6518075 Eh change -0.1067874E-04 Eh gradient norm : 0.0006761 Eh/α predicted -0.5284563E-05 ( -50.51%) displ. norm : 0.1202455 α lambda -0.8707899E-05 maximum displ.: 0.0604389 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.8117487 -0.167812E+03 0.873E-03 0.82 0.0 T 2 -167.8117479 0.786607E-06 0.150E-02 0.82 1.0 T 3 -167.8117489 -0.979896E-06 0.442E-03 0.82 1.9 T 4 -167.8117488 0.539370E-07 0.305E-03 0.82 2.8 T 5 -167.8117489 -0.784882E-07 0.103E-03 0.82 8.2 T 6 -167.8117489 -0.100851E-07 0.152E-04 0.82 55.5 T 7 -167.8117489 -0.403588E-11 0.190E-04 0.82 44.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6518176 Eh change -0.1008657E-04 Eh gradient norm : 0.0007524 Eh/α predicted -0.4386470E-05 ( -56.51%) displ. norm : 0.1506324 α lambda -0.1036667E-04 maximum displ.: 0.0792937 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.8116016 -0.167812E+03 0.927E-03 0.82 0.0 T 2 -167.8116012 0.415046E-06 0.119E-02 0.81 1.0 T 3 -167.8116017 -0.523019E-06 0.606E-03 0.81 1.4 T 4 -167.8116017 0.286388E-07 0.488E-03 0.82 1.7 T 5 -167.8116018 -0.113111E-06 0.108E-03 0.81 7.8 T 6 -167.8116018 -0.118076E-07 0.259E-04 0.81 32.7 T 7 -167.8116018 -0.282114E-09 0.200E-04 0.81 42.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -165.6518288 Eh change -0.1118395E-04 Eh gradient norm : 0.0006334 Eh/α predicted -0.5238690E-05 ( -53.16%) displ. norm : 0.1310930 α lambda -0.7307128E-05 maximum displ.: 0.0708585 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.8113291 -0.167811E+03 0.863E-03 0.81 0.0 T 2 -167.8113285 0.692481E-06 0.140E-02 0.81 1.0 T 3 -167.8113293 -0.860178E-06 0.466E-03 0.81 1.8 T 4 -167.8113292 0.732449E-07 0.364E-03 0.81 2.3 T 5 -167.8113293 -0.107077E-06 0.962E-04 0.81 8.8 T 6 -167.8113294 -0.857213E-08 0.220E-04 0.81 38.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.6518373 Eh change -0.8464377E-05 Eh gradient norm : 0.0004335 Eh/α predicted -0.3685103E-05 ( -56.46%) displ. norm : 0.1395666 α lambda -0.7700271E-05 maximum displ.: 0.0764212 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.8113070 -0.167811E+03 0.104E-02 0.81 0.0 T 2 -167.8113053 0.169508E-05 0.211E-02 0.81 1.0 T 3 -167.8113073 -0.201736E-05 0.430E-03 0.81 2.0 T 4 -167.8113072 0.135353E-06 0.326E-03 0.81 2.6 T 5 -167.8113074 -0.154462E-06 0.815E-04 0.81 10.4 T 6 -167.8113074 -0.475424E-08 0.208E-04 0.81 40.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.069 sec * total energy : -165.6518465 Eh change -0.9207936E-05 Eh gradient norm : 0.0005917 Eh/α predicted -0.3886620E-05 ( -57.79%) displ. norm : 0.1768500 α lambda -0.9457473E-05 maximum displ.: 0.0968556 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.8107341 -0.167811E+03 0.155E-02 0.81 0.0 T 2 -167.8107295 0.462081E-05 0.346E-02 0.81 1.0 T 3 -167.8107350 -0.545719E-05 0.533E-03 0.81 1.6 T 4 -167.8107347 0.266465E-06 0.561E-03 0.81 1.5 T 5 -167.8107350 -0.297983E-06 0.591E-04 0.81 14.3 T 6 -167.8107350 -0.355274E-08 0.475E-04 0.81 17.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -165.6518570 Eh change -0.1047597E-04 Eh gradient norm : 0.0008162 Eh/α predicted -0.4796860E-05 ( -54.21%) displ. norm : 0.2143795 α lambda -0.1120169E-04 maximum displ.: 0.1172817 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.8112002 -0.167811E+03 0.226E-02 0.82 0.0 T 2 -167.8111891 0.111031E-04 0.538E-02 0.82 1.0 T 3 -167.8112021 -0.130588E-04 0.658E-03 0.82 1.3 T 4 -167.8112018 0.366006E-06 0.808E-03 0.82 1.0 T 5 -167.8112022 -0.406176E-06 0.905E-04 0.82 9.3 T 6 -167.8112022 -0.155316E-07 0.731E-04 0.82 11.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.069 sec * total energy : -165.6518680 Eh change -0.1100018E-04 Eh gradient norm : 0.0008801 Eh/α predicted -0.5718846E-05 ( -48.01%) displ. norm : 0.1989848 α lambda -0.9646516E-05 maximum displ.: 0.1102434 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.8109103 -0.167811E+03 0.210E-02 0.82 0.0 T 2 -167.8109006 0.962118E-05 0.500E-02 0.82 1.0 T 3 -167.8109119 -0.113003E-04 0.611E-03 0.82 1.4 T 4 -167.8109116 0.339320E-06 0.801E-03 0.82 1.1 T 5 -167.8109120 -0.385871E-06 0.590E-04 0.82 14.3 T 6 -167.8109120 -0.363113E-08 0.692E-04 0.82 12.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -165.6518792 Eh change -0.1127735E-04 Eh gradient norm : 0.0006170 Eh/α predicted -0.4910116E-05 ( -56.46%) displ. norm : 0.2372246 α lambda -0.1169626E-04 maximum displ.: 0.1321593 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.8108836 -0.167811E+03 0.243E-02 0.82 0.0 T 2 -167.8108709 0.126824E-04 0.574E-02 0.82 1.0 T 3 -167.8108859 -0.149391E-04 0.725E-03 0.82 1.2 T 4 -167.8108854 0.450712E-06 0.939E-03 0.82 1.0 T 5 -167.8108859 -0.512225E-06 0.851E-04 0.82 9.9 T 6 -167.8108859 -0.998398E-08 0.835E-04 0.82 10.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.068 sec * total energy : -165.6518933 Eh change -0.1408595E-04 Eh gradient norm : 0.0005808 Eh/α predicted -0.5997124E-05 ( -57.42%) displ. norm : 0.2851427 α lambda -0.1345296E-04 maximum displ.: 0.1605724 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.8109821 -0.167811E+03 0.269E-02 0.82 0.0 T 2 -167.8109673 0.147977E-04 0.622E-02 0.82 1.0 T 3 -167.8109848 -0.175041E-04 0.860E-03 0.82 1.0 T 4 -167.8109842 0.553001E-06 0.105E-02 0.82 1.0 T 5 -167.8109849 -0.623956E-06 0.127E-03 0.82 6.7 T 6 -167.8109849 -0.255379E-07 0.875E-04 0.82 9.7 T 7 -167.8109849 -0.966688E-08 0.362E-04 0.82 23.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.6519088 Eh change -0.1549089E-04 Eh gradient norm : 0.0006764 Eh/α predicted -0.6971290E-05 ( -55.00%) displ. norm : 0.2592371 α lambda -0.1070193E-04 maximum displ.: 0.1485167 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.8111457 -0.167811E+03 0.204E-02 0.82 0.0 T 2 -167.8111385 0.720951E-05 0.438E-02 0.82 1.0 T 3 -167.8111471 -0.862587E-05 0.764E-03 0.82 1.1 T 4 -167.8111468 0.319092E-06 0.745E-03 0.82 1.1 T 5 -167.8111472 -0.364378E-06 0.142E-03 0.82 5.9 T 6 -167.8111472 -0.335417E-07 0.539E-04 0.82 15.7 T 7 -167.8111472 -0.294361E-08 0.340E-04 0.82 24.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.6519211 Eh change -0.1226839E-04 Eh gradient norm : 0.0006436 Eh/α predicted -0.5512641E-05 ( -55.07%) displ. norm : 0.2243762 α lambda -0.9221493E-05 maximum displ.: 0.1305450 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.8113627 -0.167811E+03 0.148E-02 0.82 0.0 T 2 -167.8113598 0.293913E-05 0.282E-02 0.82 1.0 T 3 -167.8113634 -0.359161E-05 0.668E-03 0.82 1.3 T 4 -167.8113632 0.223602E-06 0.487E-03 0.82 1.7 T 5 -167.8113634 -0.267318E-06 0.147E-03 0.82 5.8 T 6 -167.8113635 -0.250461E-07 0.345E-04 0.82 24.5 T 7 -167.8113635 -0.206180E-08 0.213E-04 0.82 39.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6519322 Eh change -0.1109211E-04 Eh gradient norm : 0.0005605 Eh/α predicted -0.4718374E-05 ( -57.46%) displ. norm : 0.2328708 α lambda -0.1010237E-04 maximum displ.: 0.1364519 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.8114011 -0.167811E+03 0.136E-02 0.82 0.0 T 2 -167.8113993 0.175243E-05 0.221E-02 0.82 1.0 T 3 -167.8114015 -0.216056E-05 0.731E-03 0.82 1.2 T 4 -167.8114012 0.284761E-06 0.476E-03 0.82 1.8 T 5 -167.8114016 -0.369979E-06 0.135E-03 0.82 6.3 T 6 -167.8114016 -0.152535E-07 0.349E-04 0.82 24.2 T 7 -167.8114016 -0.344610E-08 0.183E-04 0.82 46.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -165.6519443 Eh change -0.1214843E-04 Eh gradient norm : 0.0004782 Eh/α predicted -0.5174752E-05 ( -57.40%) displ. norm : 0.2594838 α lambda -0.1036108E-04 maximum displ.: 0.1522482 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.8112665 -0.167811E+03 0.152E-02 0.82 0.0 T 2 -167.8112641 0.238882E-05 0.255E-02 0.82 1.0 T 3 -167.8112670 -0.289534E-05 0.781E-03 0.82 1.1 T 4 -167.8112666 0.329057E-06 0.522E-03 0.82 1.6 T 5 -167.8112671 -0.420710E-06 0.131E-03 0.82 6.5 T 6 -167.8112671 -0.151220E-07 0.344E-04 0.82 24.6 T 7 -167.8112671 -0.398197E-08 0.181E-04 0.82 46.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.6519562 Eh change -0.1186008E-04 Eh gradient norm : 0.0005339 Eh/α predicted -0.5337248E-05 ( -55.00%) displ. norm : 0.2322777 α lambda -0.7752241E-05 maximum displ.: 0.1360211 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.8112479 -0.167811E+03 0.144E-02 0.82 0.0 T 2 -167.8112452 0.269676E-05 0.274E-02 0.82 1.0 T 3 -167.8112484 -0.318914E-05 0.636E-03 0.82 1.3 T 4 -167.8112483 0.939588E-07 0.363E-03 0.82 2.3 T 5 -167.8112484 -0.140911E-06 0.812E-04 0.82 10.4 T 6 -167.8112484 -0.642638E-08 0.316E-04 0.82 26.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.067 sec * total energy : -165.6519648 Eh change -0.8595873E-05 Eh gradient norm : 0.0005067 Eh/α predicted -0.3970889E-05 ( -53.80%) displ. norm : 0.2035808 α lambda -0.5721935E-05 maximum displ.: 0.1187513 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.3324669 α energy gain -0.3231897E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0040731734189482E-002 Lowest eigenvalues of input Hessian 0.010000 0.010030 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010049 0.010203 0.010224 0.010277 0.010412 0.010451 0.010648 0.010698 0.010777 0.010888 Highest eigenvalues 1.472003 1.480190 1.491961 1.513954 1.520670 1.527466 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.8110063 -0.167811E+03 0.152E-02 0.82 0.0 T 2 -167.8110022 0.414928E-05 0.336E-02 0.82 1.0 T 3 -167.8110071 -0.488634E-05 0.538E-03 0.82 1.6 T 4 -167.8110069 0.166869E-06 0.477E-03 0.82 1.8 T 5 -167.8110071 -0.190040E-06 0.814E-04 0.82 10.4 T 6 -167.8110071 -0.124112E-07 0.298E-04 0.82 28.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.068 sec * total energy : -165.6519710 Eh change -0.6256073E-05 Eh gradient norm : 0.0004005 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0166177 α lambda -0.2090828E-06 maximum displ.: 0.0052416 α in ANC's #14, #8, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.8112065 -0.167811E+03 0.348E-03 0.82 0.0 T 2 -167.8112063 0.224078E-06 0.769E-03 0.82 1.1 T 3 -167.8112065 -0.277262E-06 0.114E-03 0.82 7.4 T 4 -167.8112065 0.126362E-07 0.155E-03 0.82 5.5 T 5 -167.8112065 -0.149795E-07 0.262E-04 0.82 32.2 T 6 -167.8112065 -0.136882E-08 0.112E-04 0.82 75.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -165.6519735 Eh change -0.2481630E-05 Eh gradient norm : 0.0002460 Eh/α predicted -0.1060695E-05 ( -57.26%) displ. norm : 0.0542055 α lambda -0.4696059E-05 maximum displ.: 0.0171239 α in ANC's #14, #8, #21, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0184268 Eh -11.5630 kcal/mol total RMSD : 0.8644244 a0 0.4574 Å total power (kW/mol): -0.7114653 (step) -3.7886 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.770 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.995 sec ( 7.790%) ANC generation ... 0 min, 0.053 sec ( 0.411%) coordinate transformation ... 0 min, 0.008 sec ( 0.064%) single point calculation ... 0 min, 11.640 sec ( 91.154%) optimization log ... 0 min, 0.031 sec ( 0.242%) hessian update ... 0 min, 0.007 sec ( 0.052%) rational function ... 0 min, 0.022 sec ( 0.171%) ================ final structure: ================ 140 xtb: 6.5.1 (b24c23e) N -3.18393928753343 -3.44271095603786 2.35137643860686 C -3.31884295257564 -4.37604074620381 1.24402050575574 C -2.60509435678464 -5.65817968473435 1.65986058895794 N -3.17497803871880 -6.04392750293374 2.95402089583439 C -4.32437453260813 -6.93026225613247 2.78981158178160 C -5.22184881914268 -6.75538116964412 4.01067850331138 N -5.52044399643057 -5.34082792213155 4.20234905538555 Mo -3.99312901936114 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-3.42609331588151 7.40281860018624 H -6.92280239173849 -5.10952800667463 7.06791421359563 H -8.37724405307944 -6.06693914026858 7.32392967442889 H -7.20008066552179 -6.93355500553695 5.40856464425304 H -8.70627056160617 -6.20234601226961 4.86992119734892 H -7.37515895474285 -6.25938418716388 2.55575506901521 H -9.65913683853720 -5.87657812164900 2.75313328039577 H -9.40121966931797 -4.32278457980403 3.56298674145237 H -9.27028726306999 -4.90818288442059 0.57896134975210 H -10.18115646394874 -3.62926918423941 1.38976326075463 H -8.12034221804442 -2.48567576333412 2.01959375537626 H -7.82165337452094 -2.95107288494961 0.34155344767589 H -6.05019317248744 -3.74476143657343 2.25825650468742 H -6.56226755450167 -4.86085157568193 0.96507529578747 H -6.45667816638854 -3.39997828842860 5.59433498447074 H -7.02835547859248 -2.90604542332928 3.98333549119544 H -3.22296082037660 -11.05132569134240 8.25613709363889 H -1.72214936697218 -10.94794622610117 9.17600331418626 H -1.69395672578485 -10.76751788556860 7.42194011359498 H -3.01014259949360 -8.84677215840498 9.39935927655879 H -1.48426176094979 -8.55606465235133 8.56176373086431 H -2.64490453959412 -8.67731738675960 6.37006917039403 H -4.18541091281369 -8.97462350576669 7.18724122975921 H -4.39511005744284 -7.18271155102298 9.22712835270455 H -5.48870575543366 -6.95312386545558 7.85154919279200 H -3.77966731126946 -4.91463258074924 9.31123535111806 H -5.46241946564071 -4.80822772208964 8.83467219146490 H -4.76600381803314 -4.75444388478983 6.43635823043631 H -4.17108122949187 -3.35655435695659 7.35645132444629 H -1.82825421790040 -2.83810486833206 6.55268556990747 H -1.64907671101931 -4.06440771583039 9.34100396499379 H -2.66596864484570 -2.69091869343073 8.87666535124055 H -0.73216924469533 -1.33822722139510 8.37108273695942 H -0.24643557083488 -2.16611782949944 9.84817488389133 H 1.27568459533101 -3.53766069836768 8.67777143877505 H 1.16146050389139 -2.31577804083197 7.42314235408468 H 0.03833643833465 -5.05309959948802 7.48154020486203 H 0.23403029672306 -3.99266271288041 6.08474764693269 H -1.99503371550413 -6.03373674769851 8.40651746479555 H -1.52281990501745 -6.69063552399303 6.84429603983931 N -4.40530754836144 -2.42419806651026 4.83394225109557 H -3.86685736844102 -1.98754872117499 5.58164381476065 H -5.16137321209239 -1.76899210961656 4.63995465506529 Bond Distances (Angstroems) --------------------------- N1-C2=1.4545 N1-Mo8=1.9748 N1-C31=1.4755 C2-N1=1.4545 C2-C3=1.5252 C2-Mo8=2.8694 C2-H20=1.0909 C2-H21=1.0974 C3-C2=1.5252 C3-N4=1.4657 C3-H22=1.0930 C3-H23=1.0961 N4-C3=1.4657 N4-C5=1.4607 N4-Mo8=2.3484 N4-C11=1.4671 C5-N4=1.4607 C5-C6=1.5253 C5-H18=1.0939 C5-H19=1.0983 C6-C5=1.5253 C6-N7=1.4584 C6-H16=1.0926 C6-H17=1.1022 N7-C6=1.4584 N7-Mo8=1.9645 N7-C45=1.4757 Mo8-N1=1.9748 Mo8-C2=2.8694 Mo8-N4=2.3484 Mo8-N7=1.9645 Mo8-N9=1.9556 Mo8-C10=2.8564 Mo8-N138=1.9239 N9-Mo8=1.9556 N9-C10=1.4527 N9-C59=1.4668 C10-Mo8=2.8564 C10-N9=1.4527 C10-C11=1.5256 C10-H12=1.0884 C10-H13=1.0961 C11-N4=1.4671 C11-C10=1.5256 C11-H14=1.0922 C11-H15=1.0962 H12-C10=1.0884 H13-C10=1.0961 H14-C11=1.0922 H15-C11=1.0962 H16-C6=1.0926 H17-C6=1.1022 H18-C5=1.0939 H19-C5=1.0983 H20-C2=1.0909 H21-C2=1.0974 H22-C3=1.0930 H23-C3=1.0961 C24-C25=1.5238 C24-H66=1.0878 C24-H67=1.0881 C24-H68=1.0882 C25-C24=1.5238 C25-C26=1.5359 C25-H69=1.0918 C25-H70=1.0918 C26-C25=1.5359 C26-N27=1.4522 C26-H71=1.0944 C26-H72=1.0952 N27-C26=1.4522 N27-C28=1.4483 N27-C37=1.4530 C28-N27=1.4483 C28-C29=1.5236 C28-H73=1.1037 C28-H74=1.0923 C29-C28=1.5236 C29-C30=1.5255 C29-H75=1.0911 C29-H76=1.0892 C30-C29=1.5255 C30-C31=1.5504 C30-H77=1.0888 C30-H78=1.0938 C31-N1=1.4755 C31-C30=1.5504 C31-C32=1.5620 C31-C37=1.5508 C32-C31=1.5620 C32-C33=1.5460 C32-C36=1.5492 C32-H79=1.0940 C33-C32=1.5460 C33-C34=1.5284 C33-H80=1.0899 C33-H81=1.0893 C34-C33=1.5284 C34-C35=1.5236 C34-H82=1.0892 C34-H83=1.0909 C35-C34=1.5236 C35-C36=1.5287 C35-H84=1.0907 C35-H85=1.0892 C36-C32=1.5492 C36-C35=1.5287 C36-H86=1.0893 C36-H87=1.0871 C37-N27=1.4530 C37-C31=1.5508 C37-H88=1.0915 C37-H89=1.0990 C38-C39=1.5246 C38-H90=1.0884 C38-H91=1.0881 C38-H92=1.0873 C39-C38=1.5246 C39-C40=1.5292 C39-H93=1.0907 C39-H94=1.0912 C40-C39=1.5292 C40-N41=1.4505 C40-H95=1.1069 C40-H96=1.0939 N41-C40=1.4505 N41-C42=1.4554 N41-C51=1.4520 C42-N41=1.4554 C42-C43=1.5271 C42-H97=1.0937 C42-H98=1.1044 C43-C42=1.5271 C43-C44=1.5244 C43-H99=1.0886 C43-H100=1.0909 C44-C43=1.5244 C44-C45=1.5561 C44-H101=1.0870 C44-H102=1.0883 C45-N7=1.4757 C45-C44=1.5561 C45-C46=1.5634 C45-C51=1.5457 C46-C45=1.5634 C46-C47=1.5432 C46-C50=1.5427 C46-H103=1.0936 C47-C46=1.5432 C47-C48=1.5287 C47-H104=1.0893 C47-H105=1.0878 C48-C47=1.5287 C48-C49=1.5240 C48-H106=1.0918 C48-H107=1.0888 C49-C48=1.5240 C49-C50=1.5294 C49-H108=1.0903 C49-H109=1.0893 C50-C46=1.5427 C50-C49=1.5294 C50-H110=1.1035 C50-H111=1.0912 C51-N41=1.4520 C51-C45=1.5457 C51-H112=1.1035 C51-H113=1.0911 C52-C53=1.5240 C52-H114=1.0881 C52-H115=1.0878 C52-H116=1.0882 C53-C52=1.5240 C53-C54=1.5375 C53-H117=1.0917 C53-H118=1.0921 C54-C53=1.5375 C54-N55=1.4518 C54-H119=1.0955 C54-H120=1.0942 N55-C54=1.4518 N55-C56=1.4571 N55-C65=1.4492 C56-N55=1.4571 C56-C57=1.5284 C56-H121=1.1004 C56-H122=1.0953 C57-C56=1.5284 C57-C58=1.5258 C57-H123=1.0888 C57-H124=1.0910 C58-C57=1.5258 C58-C59=1.5484 C58-H125=1.0962 C58-H126=1.0902 C59-N9=1.4668 C59-C58=1.5484 C59-C60=1.5592 C59-C65=1.5543 C60-C59=1.5592 C60-C61=1.5340 C60-C64=1.5385 C60-H127=1.0996 C61-C60=1.5340 C61-C62=1.5270 C61-H128=1.0901 C61-H129=1.0877 C62-C61=1.5270 C62-C63=1.5357 C62-H130=1.0913 C62-H131=1.0890 C63-C62=1.5357 C63-C64=1.5412 C63-H132=1.0897 C63-H133=1.0892 C64-C60=1.5385 C64-C63=1.5412 C64-H134=1.0889 C64-H135=1.0871 C65-N55=1.4492 C65-C59=1.5543 C65-H136=1.0988 C65-H137=1.0878 H66-C24=1.0878 H67-C24=1.0881 H68-C24=1.0882 H69-C25=1.0918 H70-C25=1.0918 H71-C26=1.0944 H72-C26=1.0952 H73-C28=1.1037 H74-C28=1.0923 H75-C29=1.0911 H76-C29=1.0892 H77-C30=1.0888 H78-C30=1.0938 H79-C32=1.0940 H80-C33=1.0899 H81-C33=1.0893 H82-C34=1.0892 H83-C34=1.0909 H84-C35=1.0907 H85-C35=1.0892 H86-C36=1.0893 H87-C36=1.0871 H88-C37=1.0915 H89-C37=1.0990 H90-C38=1.0884 H91-C38=1.0881 H92-C38=1.0873 H93-C39=1.0907 H94-C39=1.0912 H95-C40=1.1069 H96-C40=1.0939 H97-C42=1.0937 H98-C42=1.1044 H99-C43=1.0886 H100-C43=1.0909 H101-C44=1.0870 H102-C44=1.0883 H103-C46=1.0936 H104-C47=1.0893 H105-C47=1.0878 H106-C48=1.0918 H107-C48=1.0888 H108-C49=1.0903 H109-C49=1.0893 H110-C50=1.1035 H111-C50=1.0912 H112-C51=1.1035 H113-C51=1.0911 H114-C52=1.0881 H115-C52=1.0878 H116-C52=1.0882 H117-C53=1.0917 H118-C53=1.0921 H119-C54=1.0955 H120-C54=1.0942 H121-C56=1.1004 H122-C56=1.0953 H123-C57=1.0888 H124-C57=1.0910 H125-C58=1.0962 H126-C58=1.0902 H127-C60=1.0996 H128-C61=1.0901 H129-C61=1.0877 H130-C62=1.0913 H131-C62=1.0890 H132-C63=1.0897 H133-C63=1.0892 H134-C64=1.0889 H135-C64=1.0871 H136-C65=1.0988 H137-C65=1.0878 N138-Mo8=1.9239 N138-H139=1.0196 N138-H140=1.0191 H139-N138=1.0196 H140-N138=1.0191 C H Rav=1.0923 sigma=0.0046 Rmin=1.0870 Rmax=1.1069 84 C C Rav=1.5363 sigma=0.0122 Rmin=1.5236 Rmax=1.5634 39 N H Rav=1.0194 sigma=0.0003 Rmin=1.0191 Rmax=1.0196 2 N C Rav=1.4582 sigma=0.0084 Rmin=1.4483 Rmax=1.4757 18 Mo C Rav=2.8629 sigma=0.0065 Rmin=2.8564 Rmax=2.8694 2 Mo N Rav=2.0335 sigma=0.1584 Rmin=1.9239 Rmax=2.3484 5 selected bond angles (degree) -------------------- Mo8-N1-C2=112.71 C31-N1-C2=115.92 C31-N1-Mo8=130.79 C3-C2-N1=106.77 Mo8-C2-N1= 39.41 Mo8-C2-C3= 85.50 H20-C2-N1=112.60 H20-C2-C3=111.39 H20-C2-Mo8=151.92 H21-C2-N1=110.66 H21-C2-C3=108.66 H21-C2-Mo8= 87.48 H21-C2-H20=106.75 N4-C3-C2=106.26 H22-C3-C2=108.71 H22-C3-N4=109.34 H23-C3-C2=112.04 H23-C3-N4=111.79 H23-C3-H22=108.63 C5-N4-C3=111.49 Mo8-N4-C3=108.72 Mo8-N4-C5=105.93 C11-N4-C3=111.10 C11-N4-C5=111.37 C11-N4-Mo8=108.00 C6-C5-N4=107.66 H18-C5-N4=108.94 H18-C5-C6=108.64 H19-C5-N4=111.64 H19-C5-C6=111.27 H19-C5-H18=108.62 N7-C6-C5=109.69 H16-C6-C5=107.53 H16-C6-N7=112.54 H17-C6-C5=110.26 H17-C6-N7=108.85 H17-C6-H16=107.94 Mo8-N7-C6=115.60 C45-N7-C6=113.33 C45-N7-Mo8=130.25 C2-Mo8-N1= 27.88 N4-Mo8-N1= 75.74 N4-Mo8-C2= 53.47 N7-Mo8-N1=127.55 N7-Mo8-C2=102.48 N7-Mo8-N4= 78.62 N9-Mo8-N1=113.21 N9-Mo8-C2=115.71 N9-Mo8-N4= 76.20 N9-Mo8-N7=103.74 C10-Mo8-N1= 89.79 C10-Mo8-C2= 87.88 C10-Mo8-N4= 53.55 C10-Mo8-N7=110.00 C10-Mo8-N9= 27.90 N138-Mo8-N1= 98.25 N138-Mo8-C2=122.56 N138-Mo8-N4=171.35 N138-Mo8-N7=110.02 N138-Mo8-N9=101.02 N138-Mo8-C10=121.08 C10-N9-Mo8=113.05 C59-N9-Mo8=130.65 C59-N9-C10=116.31 N9-C10-Mo8= 39.05 C11-C10-Mo8= 85.46 C11-C10-N9=106.64 H12-C10-Mo8=152.44 H12-C10-N9=113.43 H12-C10-C11=110.45 H13-C10-Mo8= 86.97 H13-C10-N9=109.71 H13-C10-C11=109.05 H13-C10-H12=107.50 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=299.72 C3-C2-N1-C31=127.48 Mo8-C2-N1-C31=187.76 H20-C2-N1-Mo8=177.18 H20-C2-N1-C31= 4.94 H21-C2-N1-Mo8= 57.80 H21-C2-N1-C31=245.56 N4-C3-C2-N1= 53.40 N4-C3-C2-Mo8= 19.82 N4-C3-C2-H20=176.70 N4-C3-C2-H21=294.02 H22-C3-C2-N1=295.82 H22-C3-C2-Mo8=262.25 H22-C3-C2-H20= 59.12 H22-C3-C2-H21=176.44 H23-C3-C2-N1=175.76 H23-C3-C2-Mo8=142.18 H23-C3-C2-H20=299.05 H23-C3-C2-H21= 56.37 C5-N4-C3-C2= 90.55 C5-N4-C3-H22=207.71 C5-N4-C3-H23=328.04 Mo8-N4-C3-C2=334.14 Mo8-N4-C3-H22= 91.30 Mo8-N4-C3-H23=211.63 C11-N4-C3-C2=215.42 C11-N4-C3-H22=332.59 C11-N4-C3-H23= 92.91 C6-C5-N4-C3=206.40 C6-C5-N4-Mo8=324.50 C6-C5-N4-C11= 81.68 H18-C5-N4-C3=324.04 H18-C5-N4-Mo8= 82.14 H18-C5-N4-C11=199.32 H19-C5-N4-C3= 83.99 H19-C5-N4-Mo8=202.09 H19-C5-N4-C11=319.27 N7-C6-C5-N4= 52.64 N7-C6-C5-H18=294.81 N7-C6-C5-H19=175.27 H16-C6-C5-N4=175.32 H16-C6-C5-H18= 57.49 H16-C6-C5-H19=297.96 H17-C6-C5-N4=292.77 H17-C6-C5-H18=174.94 H17-C6-C5-H19= 55.41 Mo8-N7-C6-C5=315.49 Mo8-N7-C6-H16=195.83 Mo8-N7-C6-H17= 76.21 C45-N7-C6-C5=126.21 C45-N7-C6-H16= 6.55 C45-N7-C6-H17=246.93 C2-Mo8-N1-C31=170.77 N4-Mo8-N1-C2= 33.60 N4-Mo8-N1-C31=204.37 N7-Mo8-N1-C2=330.49 N7-Mo8-N1-C31=141.26 N9-Mo8-N1-C2=101.46 N9-Mo8-N1-C31=272.23 C10-Mo8-N1-C2= 85.86 C10-Mo8-N1-C31=256.63 N138-Mo8-N1-C2=207.27 N138-Mo8-N1-C31= 18.03 N1-Mo8-N4-C3=357.29 N1-Mo8-N4-C5=237.36 N1-Mo8-N4-C11=117.94 C2-Mo8-N4-C3= 16.08 C2-Mo8-N4-C5=256.15 C2-Mo8-N4-C11=136.73 N7-Mo8-N4-C3=131.13 N7-Mo8-N4-C5= 11.20 N7-Mo8-N4-C11=251.78 N9-Mo8-N4-C3=238.53 N9-Mo8-N4-C5=118.59 N9-Mo8-N4-C11=359.17 C10-Mo8-N4-C3=256.75 C10-Mo8-N4-C5=136.81 C10-Mo8-N4-C11= 17.39 N138-Mo8-N4-C3=310.67 N138-Mo8-N4-C5=190.74 N138-Mo8-N4-C11= 71.32 N1-Mo8-N7-C6= 79.82 N1-Mo8-N7-C45=271.00 C2-Mo8-N7-C6= 66.17 C2-Mo8-N7-C45=257.36 N4-Mo8-N7-C6= 17.96 N4-Mo8-N7-C45=209.15 N9-Mo8-N7-C6=305.41 N9-Mo8-N7-C45=136.59 C10-Mo8-N7-C6=333.87 C10-Mo8-N7-C45=165.05 N138-Mo8-N7-C6=198.04 N138-Mo8-N7-C45= 29.22 C10-N9-Mo8-N1=324.93 C10-N9-Mo8-C2=355.50 C10-N9-Mo8-N4= 32.50 C10-N9-Mo8-N7=106.89 C10-N9-Mo8-N138=220.89 C59-N9-Mo8-N1=145.24 C59-N9-Mo8-C2=175.81 C59-N9-Mo8-N4=212.82 C59-N9-Mo8-N7=287.20 C59-N9-Mo8-C10=180.31 C59-N9-Mo8-N138= 41.20 Mo8-C10-N9-C59=179.74 C11-C10-N9-Mo8=299.97 C11-C10-N9-C59=119.71 H12-C10-N9-Mo8=178.17 H12-C10-N9-C59=357.90 H13-C10-N9-Mo8= 57.94 H13-C10-N9-C59=237.68 CMA Distance (Angstroems) --------------------------- R(CMA): 1.4657 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 308 : : # atomic orbitals 307 : : # shells 195 : : # electrons 311 : : 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 -167.8112065 -0.167811E+03 0.547E-05 0.82 0.0 T 2 -167.8112065 0.962075E-10 0.128E-04 0.82 65.9 T 3 -167.8112065 -0.137049E-09 0.146E-05 0.82 579.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7067609 -19.2319 ... ... ... ... 150 2.0000 -0.3937145 -10.7135 151 2.0000 -0.3804591 -10.3528 152 2.0000 -0.3713375 -10.1046 153 2.0000 -0.3622942 -9.8585 154 2.0000 -0.3597205 -9.7885 155 2.0000 -0.3592678 -9.7762 156 1.0000 -0.3235835 -8.8052 (HOMO) 157 0.0000 -0.2934497 -7.9852 (LUMO) 158 -0.2341996 -6.3729 159 -0.2070845 -5.6351 160 -0.1203285 -3.2743 161 -0.0643594 -1.7513 ... ... ... 307 2.1517740 58.5528 ------------------------------------------------------------- HL-Gap 0.0301338 Eh 0.8200 eV Fermi-level -0.3248504 Eh -8.8396 eV SCC (total) 0 d, 0 h, 0 min, 0.126 sec SCC setup ... 0 min, 0.003 sec ( 2.349%) Dispersion ... 0 min, 0.003 sec ( 2.156%) classical contributions ... 0 min, 0.000 sec ( 0.194%) integral evaluation ... 0 min, 0.011 sec ( 8.785%) iterations ... 0 min, 0.038 sec ( 30.091%) molecular gradient ... 0 min, 0.069 sec ( 55.192%) printout ... 0 min, 0.002 sec ( 1.207%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.651973521024 Eh :: :: total w/o Gsasa/hb -165.608774920142 Eh :: :: gradient norm 0.000245881097 Eh/a0 :: :: HOMO-LUMO gap 0.819982045609 eV :: ::.................................................:: :: SCC energy -167.811206537105 Eh :: :: -> isotropic ES 0.133030838388 Eh :: :: -> anisotropic ES 0.023774445190 Eh :: :: -> anisotropic XC 0.098434643642 Eh :: :: -> dispersion -0.186381302857 Eh :: :: -> Gsolv -0.080211838848 Eh :: :: -> Gelec -0.037013237965 Eh :: :: -> Gsasa -0.047722480754 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.146588625962 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000096 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00025 estimated CPU time 110.20 min estimated wall time 9.19 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 14.84 20.52 23.04 27.54 31.25 36.97 eigval : 40.05 43.08 45.86 49.96 54.35 55.68 eigval : 58.08 63.15 65.97 72.42 74.45 75.77 eigval : 85.29 88.35 92.79 102.43 107.87 109.94 eigval : 111.61 114.54 121.77 132.93 141.91 148.42 eigval : 154.66 161.37 164.64 171.62 172.59 188.56 eigval : 191.98 194.92 203.44 211.96 217.67 225.15 eigval : 226.63 232.06 236.52 237.11 242.73 247.35 eigval : 252.10 254.86 259.73 271.22 282.90 287.54 eigval : 300.05 301.73 303.39 305.76 312.01 328.72 eigval : 331.52 338.96 345.63 350.69 355.28 366.71 eigval : 372.13 375.31 380.36 387.59 399.52 403.04 eigval : 408.24 411.42 418.55 421.70 436.77 451.73 eigval : 455.32 466.93 471.59 474.62 484.78 502.68 eigval : 511.77 521.48 525.14 539.51 548.35 558.79 eigval : 570.34 574.43 576.27 583.08 597.66 599.96 eigval : 602.10 614.50 615.02 617.39 622.68 651.17 eigval : 654.88 656.88 702.01 753.56 767.55 777.71 eigval : 781.08 782.08 791.33 801.77 815.26 836.23 eigval : 845.16 846.75 849.81 854.19 866.48 870.24 eigval : 871.70 875.55 877.94 879.22 881.71 901.73 eigval : 901.83 903.66 907.39 908.70 912.11 915.80 eigval : 923.50 928.28 931.58 935.37 941.81 948.17 eigval : 954.65 955.84 958.66 963.25 968.23 971.63 eigval : 974.37 977.39 981.80 983.18 985.20 989.01 eigval : 989.63 993.44 996.13 1001.67 1005.82 1007.62 eigval : 1011.23 1017.93 1024.08 1038.03 1043.94 1044.81 eigval : 1051.62 1054.50 1059.42 1062.23 1067.12 1068.80 eigval : 1070.21 1078.38 1081.54 1083.81 1086.56 1086.89 eigval : 1088.67 1092.65 1095.44 1097.53 1100.10 1102.05 eigval : 1103.47 1104.28 1105.08 1106.36 1107.62 1114.99 eigval : 1119.50 1122.31 1125.52 1126.90 1127.34 1131.58 eigval : 1135.26 1138.48 1141.52 1144.75 1146.89 1149.04 eigval : 1155.38 1166.11 1166.58 1168.69 1169.59 1172.57 eigval : 1177.47 1178.36 1182.27 1182.99 1185.13 1194.21 eigval : 1197.64 1199.59 1200.37 1204.67 1207.37 1207.62 eigval : 1210.67 1212.22 1216.79 1225.98 1226.81 1227.73 eigval : 1228.46 1228.73 1229.97 1236.85 1240.57 1245.01 eigval : 1247.18 1250.90 1251.56 1258.16 1264.08 1266.26 eigval : 1268.98 1269.16 1269.98 1273.56 1286.39 1289.19 eigval : 1289.81 1291.75 1295.15 1297.12 1298.27 1298.80 eigval : 1299.36 1300.04 1302.48 1303.38 1303.89 1305.55 eigval : 1306.82 1310.36 1313.70 1314.81 1316.00 1316.84 eigval : 1317.48 1320.48 1321.07 1322.87 1325.63 1326.82 eigval : 1328.85 1329.82 1331.94 1333.72 1336.21 1339.28 eigval : 1340.92 1342.37 1344.84 1350.16 1352.80 1355.13 eigval : 1358.18 1360.28 1362.95 1364.52 1370.82 1380.07 eigval : 1413.49 1415.53 1417.19 1449.70 1453.89 1456.93 eigval : 1459.01 1460.01 1461.88 1465.41 1469.17 1470.59 eigval : 1473.12 1475.03 1475.84 1477.40 1481.93 1482.71 eigval : 1483.13 1485.51 1486.19 1486.84 1488.49 1488.65 eigval : 1489.89 1490.87 1491.90 1492.61 1493.24 1494.16 eigval : 1496.70 1497.62 1499.10 1499.61 1500.11 1500.16 eigval : 1500.38 1500.74 1501.81 1502.96 1505.55 1507.82 eigval : 1510.75 1515.00 1515.44 1562.37 2775.74 2803.31 eigval : 2804.54 2814.22 2814.66 2841.43 2850.24 2867.74 eigval : 2871.91 2877.63 2897.49 2898.19 2916.39 2917.06 eigval : 2919.13 2919.94 2925.35 2932.19 2932.40 2936.89 eigval : 2945.56 2946.95 2947.67 2948.96 2950.22 2953.15 eigval : 2957.30 2961.90 2966.97 2968.41 2970.03 2971.61 eigval : 2971.75 2971.88 2973.76 2975.50 2976.48 2976.97 eigval : 2977.21 2982.30 2982.36 2982.87 2984.08 2984.74 eigval : 2985.32 2985.71 2986.38 2987.08 2988.81 2989.41 eigval : 2990.93 2991.53 2995.68 2999.07 2999.64 3002.84 eigval : 3004.78 3004.83 3006.24 3006.65 3007.92 3009.56 eigval : 3011.29 3011.76 3011.95 3016.56 3017.00 3017.97 eigval : 3019.43 3020.48 3022.77 3023.90 3025.07 3025.33 eigval : 3025.51 3027.12 3027.25 3027.64 3028.45 3031.87 eigval : 3034.46 3034.64 3035.06 3039.12 3302.15 3314.85 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7067608 -19.2319 ... ... ... ... 144 2.0000 -0.4333121 -11.7910 145 2.0000 -0.4299689 -11.7000 146 2.0000 -0.4288554 -11.6697 147 2.0000 -0.4244733 -11.5505 148 2.0000 -0.4226429 -11.5007 149 2.0000 -0.4181593 -11.3787 150 2.0000 -0.3937145 -10.7135 151 2.0000 -0.3804591 -10.3528 152 2.0000 -0.3713375 -10.1046 153 2.0000 -0.3622942 -9.8585 154 2.0000 -0.3597205 -9.7885 155 2.0000 -0.3592678 -9.7762 156 1.0000 -0.3235835 -8.8052 (HOMO) 157 0.0000 -0.2934497 -7.9852 (LUMO) 158 -0.2341996 -6.3729 159 -0.2070845 -5.6351 160 -0.1203285 -3.2743 161 -0.0643594 -1.7513 162 -0.0416455 -1.1332 163 -0.0290075 -0.7893 164 -0.0162008 -0.4408 165 -0.0132506 -0.3606 166 -0.0099105 -0.2697 167 -0.0045816 -0.1247 ... ... ... 307 2.1517740 58.5528 ------------------------------------------------------------- HL-Gap 0.0301338 Eh 0.8200 eV Fermi-level -0.3248504 Eh -8.8396 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.267 26.923 7.706 2 6 C 3.921 -0.015 20.783 6.479 3 6 C 3.786 -0.013 20.820 6.499 4 7 N 3.466 -0.116 23.510 7.201 5 6 C 3.797 -0.013 20.808 6.495 6 6 C 3.884 0.003 20.482 6.434 7 7 N 2.674 -0.282 27.285 7.758 8 42 Mo 4.842 0.513 363.200 39.197 9 7 N 2.682 -0.250 26.492 7.644 10 6 C 3.936 -0.005 20.602 6.450 11 6 C 3.789 -0.017 20.884 6.508 12 1 H 0.925 0.068 2.104 2.269 13 1 H 0.924 0.070 2.088 2.260 14 1 H 0.924 0.080 1.978 2.199 15 1 H 0.924 0.066 2.125 2.279 16 1 H 0.924 0.062 2.180 2.309 17 1 H 0.923 0.065 2.147 2.291 18 1 H 0.924 0.076 2.022 2.224 19 1 H 0.923 0.063 2.163 2.300 20 1 H 0.924 0.088 1.897 2.154 21 1 H 0.924 0.061 2.193 2.316 22 1 H 0.924 0.072 2.063 2.246 23 1 H 0.924 0.065 2.138 2.286 24 6 C 3.752 -0.105 22.567 6.774 25 6 C 3.798 -0.060 21.660 6.627 26 6 C 3.752 -0.001 20.663 6.482 27 7 N 2.729 -0.185 24.999 7.426 28 6 C 3.759 0.010 20.452 6.447 29 6 C 3.806 -0.066 21.756 6.640 30 6 C 3.809 -0.069 21.812 6.648 31 6 C 3.853 0.069 19.392 6.263 32 6 C 3.864 -0.038 21.202 6.548 33 6 C 3.826 -0.062 21.667 6.624 34 6 C 3.829 -0.059 21.611 6.615 35 6 C 3.826 -0.059 21.612 6.615 36 6 C 3.827 -0.063 21.693 6.627 37 6 C 3.761 0.004 20.552 6.463 38 6 C 3.752 -0.106 22.585 6.777 39 6 C 3.801 -0.061 21.666 6.627 40 6 C 3.756 0.010 20.466 6.450 41 7 N 2.728 -0.178 24.855 7.404 42 6 C 3.760 0.006 20.523 6.458 43 6 C 3.804 -0.066 21.758 6.641 44 6 C 3.808 -0.076 21.942 6.668 45 6 C 3.861 0.067 19.418 6.267 46 6 C 3.864 -0.032 21.106 6.533 47 6 C 3.825 -0.078 21.963 6.669 48 6 C 3.828 -0.058 21.595 6.612 49 6 C 3.825 -0.058 21.594 6.612 50 6 C 3.825 -0.056 21.555 6.607 51 6 C 3.767 0.002 20.579 6.465 52 6 C 3.752 -0.106 22.580 6.776 53 6 C 3.798 -0.061 21.669 6.628 54 6 C 3.752 -0.001 20.652 6.481 55 7 N 2.728 -0.179 24.872 7.407 56 6 C 3.758 0.005 20.536 6.461 57 6 C 3.803 -0.063 21.703 6.632 58 6 C 3.823 -0.071 21.831 6.649 59 6 C 3.862 0.065 19.452 6.272 60 6 C 3.874 -0.026 20.998 6.516 61 6 C 3.833 -0.060 21.632 6.617 62 6 C 3.824 -0.059 21.615 6.616 63 6 C 3.817 -0.061 21.657 6.623 64 6 C 3.827 -0.064 21.698 6.628 65 6 C 3.758 0.003 20.572 6.466 66 1 H 0.925 0.036 2.508 2.477 67 1 H 0.925 0.035 2.521 2.483 68 1 H 0.925 0.036 2.502 2.473 69 1 H 0.924 0.029 2.594 2.519 70 1 H 0.924 0.030 2.589 2.516 71 1 H 0.924 0.038 2.472 2.459 72 1 H 0.924 0.035 2.521 2.483 73 1 H 0.923 0.012 2.864 2.646 74 1 H 0.924 0.037 2.492 2.469 75 1 H 0.924 0.044 2.402 2.424 76 1 H 0.925 0.053 2.283 2.363 77 1 H 0.925 0.052 2.291 2.367 78 1 H 0.924 0.049 2.335 2.390 79 1 H 0.924 0.063 2.162 2.299 80 1 H 0.925 0.039 2.462 2.454 81 1 H 0.925 0.033 2.544 2.494 82 1 H 0.925 0.033 2.541 2.493 83 1 H 0.924 0.037 2.494 2.469 84 1 H 0.924 0.035 2.521 2.483 85 1 H 0.925 0.036 2.500 2.472 86 1 H 0.925 0.047 2.364 2.404 87 1 H 0.925 0.039 2.462 2.454 88 1 H 0.924 0.042 2.428 2.437 89 1 H 0.923 0.030 2.592 2.518 90 1 H 0.925 0.035 2.519 2.482 91 1 H 0.925 0.038 2.475 2.460 92 1 H 0.925 0.039 2.460 2.453 93 1 H 0.924 0.035 2.512 2.479 94 1 H 0.924 0.045 2.379 2.412 95 1 H 0.922 0.002 3.026 2.720 96 1 H 0.924 0.034 2.537 2.491 97 1 H 0.924 0.039 2.467 2.456 98 1 H 0.923 0.009 2.900 2.663 99 1 H 0.925 0.044 2.391 2.418 100 1 H 0.924 0.043 2.413 2.429 101 1 H 0.925 0.050 2.321 2.383 102 1 H 0.925 0.060 2.202 2.321 103 1 H 0.924 0.039 2.461 2.454 104 1 H 0.925 0.033 2.546 2.495 105 1 H 0.925 0.069 2.100 2.266 106 1 H 0.924 0.035 2.519 2.482 107 1 H 0.925 0.033 2.538 2.491 108 1 H 0.924 0.033 2.547 2.496 109 1 H 0.925 0.036 2.502 2.473 110 1 H 0.923 0.053 2.285 2.364 111 1 H 0.924 0.042 2.419 2.432 112 1 H 0.923 0.038 2.474 2.460 113 1 H 0.924 0.051 2.309 2.376 114 1 H 0.925 0.036 2.507 2.476 115 1 H 0.925 0.035 2.513 2.479 116 1 H 0.925 0.037 2.496 2.470 117 1 H 0.924 0.028 2.608 2.526 118 1 H 0.924 0.030 2.587 2.515 119 1 H 0.924 0.033 2.542 2.493 120 1 H 0.924 0.038 2.475 2.460 121 1 H 0.923 0.017 2.772 2.604 122 1 H 0.924 0.037 2.486 2.466 123 1 H 0.925 0.048 2.349 2.397 124 1 H 0.924 0.043 2.404 2.425 125 1 H 0.927 0.086 1.913 2.163 126 1 H 0.924 0.049 2.333 2.388 127 1 H 0.923 0.038 2.478 2.462 128 1 H 0.925 0.038 2.481 2.463 129 1 H 0.925 0.034 2.537 2.491 130 1 H 0.924 0.032 2.563 2.504 131 1 H 0.925 0.033 2.551 2.498 132 1 H 0.925 0.033 2.538 2.491 133 1 H 0.925 0.034 2.527 2.486 134 1 H 0.925 0.036 2.509 2.477 135 1 H 0.925 0.039 2.465 2.455 136 1 H 0.923 0.029 2.606 2.525 137 1 H 0.925 0.043 2.409 2.427 138 7 N 2.574 -0.433 31.312 8.310 139 1 H 0.862 0.172 1.262 1.759 140 1 H 0.861 0.169 1.277 1.770 Mol. C6AA /au·bohr⁶ : 159269.273853 Mol. C8AA /au·bohr⁸ : 3865311.418332 Mol. α(0) /au : 602.854383 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 3.288 -- 8 Mo 1.074 2 C 1.003 31 C 0.975 2 6 C 3.978 -- 1 N 1.003 3 C 0.981 20 H 0.937 21 H 0.920 3 6 C 3.967 -- 2 C 0.981 4 N 0.973 23 H 0.963 22 H 0.956 4 7 N 3.439 -- 5 C 0.974 3 C 0.973 11 C 0.971 8 Mo 0.355 5 6 C 3.968 -- 6 C 0.983 4 N 0.974 19 H 0.963 18 H 0.950 6 6 C 3.981 -- 7 N 0.997 5 C 0.983 16 H 0.952 17 H 0.933 7 7 N 3.283 -- 8 Mo 1.053 6 C 0.997 45 C 0.973 8 42 Mo 6.213 -- 138 N 1.211 9 N 1.139 1 N 1.074 7 N 1.053 4 N 0.355 9 7 N 3.350 -- 8 Mo 1.139 10 C 0.998 59 C 0.976 10 6 C 3.980 -- 9 N 0.998 11 C 0.980 12 H 0.950 13 H 0.925 11 6 C 3.967 -- 10 C 0.980 4 N 0.971 15 H 0.963 14 H 0.949 12 1 H 0.995 -- 10 C 0.950 13 1 H 0.994 -- 10 C 0.925 14 1 H 0.993 -- 11 C 0.949 15 1 H 0.994 -- 11 C 0.963 16 1 H 0.995 -- 6 C 0.952 17 1 H 0.993 -- 6 C 0.933 18 1 H 0.994 -- 5 C 0.950 19 1 H 0.994 -- 5 C 0.963 20 1 H 0.991 -- 2 C 0.937 21 1 H 0.991 -- 2 C 0.920 22 1 H 0.994 -- 3 C 0.956 23 1 H 0.994 -- 3 C 0.963 24 6 C 3.996 -- 25 C 1.018 67 H 0.988 68 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.018 26 C 0.992 70 H 0.977 69 H 0.977 26 6 C 3.983 -- 27 N 1.002 25 C 0.992 72 H 0.971 71 H 0.971 27 7 N 3.161 -- 28 C 1.002 26 C 1.002 37 C 1.001 28 6 C 3.986 -- 29 C 1.004 27 N 1.002 74 H 0.972 73 H 0.963 29 6 C 3.995 -- 30 C 1.008 28 C 1.004 75 H 0.974 76 H 0.969 30 6 C 3.989 -- 29 C 1.008 77 H 0.967 31 C 0.958 78 H 0.936 31 6 C 3.974 -- 1 N 0.975 37 C 0.971 30 C 0.958 32 C 0.955 32 6 C 3.985 -- 33 C 0.992 36 C 0.987 31 C 0.955 79 H 0.914 33 6 C 3.995 -- 34 C 1.005 32 C 0.992 81 H 0.980 80 H 0.967 34 6 C 3.996 -- 35 C 1.008 33 C 1.005 83 H 0.979 82 H 0.979 35 6 C 3.996 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.979 36 6 C 3.995 -- 35 C 1.007 32 C 0.987 86 H 0.968 87 H 0.966 37 6 C 3.983 -- 27 N 1.001 31 C 0.971 88 H 0.963 89 H 0.951 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.987 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.976 40 6 C 3.985 -- 41 N 1.003 39 C 1.002 96 H 0.969 95 H 0.963 41 7 N 3.143 -- 51 C 1.005 40 C 1.003 42 C 0.998 42 6 C 3.985 -- 43 C 1.004 41 N 0.998 97 H 0.973 98 H 0.966 43 6 C 3.996 -- 44 C 1.009 42 C 1.004 100 H 0.976 99 H 0.968 44 6 C 3.990 -- 43 C 1.009 102 H 0.970 45 C 0.966 101 H 0.965 45 6 C 3.973 -- 7 N 0.973 44 C 0.966 51 C 0.965 46 C 0.949 46 6 C 3.985 -- 50 C 0.991 47 C 0.990 103 H 0.964 45 C 0.949 47 6 C 3.986 -- 48 C 1.005 46 C 0.990 104 H 0.980 105 H 0.961 48 6 C 3.995 -- 49 C 1.007 47 C 1.005 106 H 0.980 107 H 0.979 49 6 C 3.996 -- 48 C 1.007 50 C 1.005 109 H 0.979 108 H 0.975 50 6 C 3.989 -- 49 C 1.005 46 C 0.991 111 H 0.973 110 H 0.904 51 6 C 3.986 -- 41 N 1.005 45 C 0.965 113 H 0.942 112 H 0.925 52 6 C 3.996 -- 53 C 1.018 114 H 0.988 116 H 0.988 115 H 0.987 53 6 C 3.997 -- 52 C 1.018 54 C 0.991 118 H 0.978 117 H 0.975 54 6 C 3.984 -- 55 N 1.005 53 C 0.991 120 H 0.972 119 H 0.967 55 7 N 3.144 -- 65 C 1.007 54 C 1.005 56 C 0.998 56 6 C 3.987 -- 57 C 1.004 55 N 0.998 122 H 0.971 121 H 0.965 57 6 C 3.995 -- 58 C 1.008 56 C 1.004 124 H 0.973 123 H 0.972 58 6 C 3.990 -- 57 C 1.008 59 C 0.966 126 H 0.958 125 H 0.903 59 6 C 3.967 -- 9 N 0.976 58 C 0.966 65 C 0.960 60 C 0.949 60 6 C 3.987 -- 64 C 0.994 61 C 0.994 127 H 0.950 59 C 0.949 61 6 C 3.995 -- 62 C 1.006 60 C 0.994 129 H 0.976 128 H 0.972 62 6 C 3.996 -- 61 C 1.006 63 C 1.003 130 H 0.982 131 H 0.981 63 6 C 3.995 -- 62 C 1.003 64 C 1.000 132 H 0.984 133 H 0.984 64 6 C 3.996 -- 63 C 1.000 60 C 0.994 134 H 0.977 135 H 0.974 65 6 C 3.987 -- 55 N 1.007 59 C 0.960 137 H 0.957 136 H 0.957 66 1 H 0.999 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.977 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.998 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.963 74 1 H 0.998 -- 28 C 0.972 75 1 H 0.997 -- 29 C 0.974 76 1 H 0.997 -- 29 C 0.969 77 1 H 0.996 -- 30 C 0.967 78 1 H 0.996 -- 30 C 0.936 79 1 H 0.995 -- 32 C 0.914 80 1 H 0.997 -- 33 C 0.967 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.998 -- 34 C 0.979 84 1 H 0.998 -- 35 C 0.979 85 1 H 0.998 -- 35 C 0.979 86 1 H 0.997 -- 36 C 0.968 87 1 H 0.998 -- 36 C 0.966 88 1 H 0.998 -- 37 C 0.963 89 1 H 0.998 -- 37 C 0.951 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.987 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.976 95 1 H 0.999 -- 40 C 0.963 96 1 H 0.998 -- 40 C 0.969 97 1 H 0.998 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.966 99 1 H 0.998 -- 43 C 0.968 100 1 H 0.997 -- 43 C 0.976 101 1 H 0.997 -- 44 C 0.965 102 1 H 0.996 -- 44 C 0.970 103 1 H 0.998 -- 46 C 0.964 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.995 -- 47 C 0.961 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.975 109 1 H 0.998 -- 49 C 0.979 110 1 H 0.996 -- 50 C 0.904 111 1 H 0.998 -- 50 C 0.973 112 1 H 0.998 -- 51 C 0.925 113 1 H 0.997 -- 51 C 0.942 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.975 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.998 -- 54 C 0.967 120 1 H 0.998 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.965 122 1 H 0.998 -- 56 C 0.971 123 1 H 0.995 -- 57 C 0.972 124 1 H 0.997 -- 57 C 0.973 125 1 H 0.992 -- 58 C 0.903 126 1 H 0.997 -- 58 C 0.958 127 1 H 0.997 -- 60 C 0.950 128 1 H 0.998 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.976 130 1 H 0.999 -- 62 C 0.982 131 1 H 0.998 -- 62 C 0.981 132 1 H 0.999 -- 63 C 0.984 133 1 H 0.999 -- 63 C 0.984 134 1 H 0.998 -- 64 C 0.977 135 1 H 0.998 -- 64 C 0.974 136 1 H 0.998 -- 65 C 0.957 137 1 H 0.998 -- 65 C 0.957 138 7 N 3.260 -- 8 Mo 1.211 140 H 0.913 139 H 0.912 139 1 H 0.961 -- 138 N 0.912 140 1 H 0.962 -- 138 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: -7.133 -8.994 7.015 full: -6.636 -8.691 7.298 33.415 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -10.196 95.574 27.260 -76.944 -98.330 -17.065 q+dip: -27.795 85.651 27.167 -75.450 -102.949 0.628 full: -26.991 84.765 27.673 -76.675 -102.787 -0.682 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 835.1794342 center of mass at/Å : -4.0283217 -3.9938232 4.1242408 moments of inertia/u·Å² : 0.9431263E+04 0.1113229E+05 0.1522805E+05 rotational constants/cm⁻¹ : 0.1787421E-02 0.1514301E-02 0.1107012E-02 * 134 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4544900 2 6 C 3 6 C 1.5252019 3 6 C 4 7 N 1.4657490 4 7 N 5 6 C 1.4607076 5 6 C 6 6 C 1.5253065 6 6 C 7 7 N 1.4583751 1 7 N 8 42 Mo 1.9748457 (max) 7 7 N 8 42 Mo 1.9644986 8 42 Mo 9 7 N 1.9556012 9 7 N 10 6 C 1.4527116 4 7 N 11 6 C 1.4671417 10 6 C 11 6 C 1.5256149 10 6 C 12 1 H 1.0884184 10 6 C 13 1 H 1.0961200 11 6 C 14 1 H 1.0921966 11 6 C 15 1 H 1.0961870 6 6 C 16 1 H 1.0925551 6 6 C 17 1 H 1.1021955 5 6 C 18 1 H 1.0939292 5 6 C 19 1 H 1.0982674 2 6 C 20 1 H 1.0909233 2 6 C 21 1 H 1.0973684 3 6 C 22 1 H 1.0930497 3 6 C 23 1 H 1.0961465 24 6 C 25 6 C 1.5238078 25 6 C 26 6 C 1.5358934 26 6 C 27 7 N 1.4522470 27 7 N 28 6 C 1.4483033 28 6 C 29 6 C 1.5235502 29 6 C 30 6 C 1.5254983 1 7 N 31 6 C 1.4755483 33 6 C 34 6 C 1.5284242 34 6 C 35 6 C 1.5236023 35 6 C 36 6 C 1.5286787 27 7 N 37 6 C 1.4530180 38 6 C 39 6 C 1.5245559 39 6 C 40 6 C 1.5292471 40 6 C 41 7 N 1.4504928 41 7 N 42 6 C 1.4553783 42 6 C 43 6 C 1.5271463 43 6 C 44 6 C 1.5244483 7 7 N 45 6 C 1.4757102 47 6 C 48 6 C 1.5287210 48 6 C 49 6 C 1.5239847 49 6 C 50 6 C 1.5294056 41 7 N 51 6 C 1.4519868 52 6 C 53 6 C 1.5239799 53 6 C 54 6 C 1.5374734 54 6 C 55 7 N 1.4517737 55 7 N 56 6 C 1.4571100 56 6 C 57 6 C 1.5283589 57 6 C 58 6 C 1.5258266 9 7 N 59 6 C 1.4668139 60 6 C 61 6 C 1.5339906 61 6 C 62 6 C 1.5270049 62 6 C 63 6 C 1.5356575 60 6 C 64 6 C 1.5385320 63 6 C 64 6 C 1.5412087 55 7 N 65 6 C 1.4492452 24 6 C 66 1 H 1.0877984 24 6 C 67 1 H 1.0881254 24 6 C 68 1 H 1.0881711 25 6 C 69 1 H 1.0918136 25 6 C 70 1 H 1.0918400 26 6 C 71 1 H 1.0944315 26 6 C 72 1 H 1.0952479 28 6 C 73 1 H 1.1037305 28 6 C 74 1 H 1.0923044 29 6 C 75 1 H 1.0911020 29 6 C 76 1 H 1.0891570 30 6 C 77 1 H 1.0887852 30 6 C 78 1 H 1.0938482 32 6 C 79 1 H 1.0940313 33 6 C 80 1 H 1.0899446 33 6 C 81 1 H 1.0893144 34 6 C 82 1 H 1.0891638 34 6 C 83 1 H 1.0908789 35 6 C 84 1 H 1.0906648 35 6 C 85 1 H 1.0891629 36 6 C 86 1 H 1.0892796 36 6 C 87 1 H 1.0871351 37 6 C 88 1 H 1.0915212 37 6 C 89 1 H 1.0989796 38 6 C 90 1 H 1.0883705 38 6 C 91 1 H 1.0880561 38 6 C 92 1 H 1.0872720 39 6 C 93 1 H 1.0907229 39 6 C 94 1 H 1.0912122 40 6 C 95 1 H 1.1068812 40 6 C 96 1 H 1.0938565 42 6 C 97 1 H 1.0936721 42 6 C 98 1 H 1.1043826 43 6 C 99 1 H 1.0886395 43 6 C 100 1 H 1.0909449 44 6 C 101 1 H 1.0869825 44 6 C 102 1 H 1.0883290 46 6 C 103 1 H 1.0935782 47 6 C 104 1 H 1.0892770 47 6 C 105 1 H 1.0878400 48 6 C 106 1 H 1.0917671 48 6 C 107 1 H 1.0888369 49 6 C 108 1 H 1.0902895 49 6 C 109 1 H 1.0892876 50 6 C 110 1 H 1.1035415 50 6 C 111 1 H 1.0912472 51 6 C 112 1 H 1.1035197 51 6 C 113 1 H 1.0910910 52 6 C 114 1 H 1.0880863 52 6 C 115 1 H 1.0877828 52 6 C 116 1 H 1.0882014 53 6 C 117 1 H 1.0916518 53 6 C 118 1 H 1.0921174 54 6 C 119 1 H 1.0954668 54 6 C 120 1 H 1.0942247 56 6 C 121 1 H 1.1003908 56 6 C 122 1 H 1.0953241 57 6 C 123 1 H 1.0888014 57 6 C 124 1 H 1.0910483 58 6 C 125 1 H 1.0962261 58 6 C 126 1 H 1.0902258 60 6 C 127 1 H 1.0995874 61 6 C 128 1 H 1.0901156 61 6 C 129 1 H 1.0877144 62 6 C 130 1 H 1.0912880 62 6 C 131 1 H 1.0890269 63 6 C 132 1 H 1.0896725 63 6 C 133 1 H 1.0892359 64 6 C 134 1 H 1.0889041 64 6 C 135 1 H 1.0870977 65 6 C 136 1 H 1.0987934 65 6 C 137 1 H 1.0878157 8 42 Mo 138 7 N 1.9239394 138 7 N 139 1 H 1.0196318 138 7 N 140 1 H 1.0190984 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0922879 1.1068812 1.0869825 6 C 6 C 26 1.5286585 1.5412087 1.5235502 1 H 7 N 2 1.0193651 1.0196318 1.0190984 6 C 7 N 18 1.4581557 1.4757102 1.4483033 7 N 42 Mo 4 1.9547212 1.9748457 1.9239394 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 14.84 20.52 23.04 27.54 31.25 36.97 eigval : 40.05 43.08 45.86 49.96 54.35 55.68 eigval : 58.08 63.15 65.97 72.42 74.45 75.77 eigval : 85.29 88.35 92.79 102.43 107.87 109.94 eigval : 111.61 114.54 121.77 132.93 141.91 148.42 eigval : 154.66 161.37 164.64 171.62 172.59 188.56 eigval : 191.98 194.92 203.44 211.96 217.67 225.15 eigval : 226.63 232.06 236.52 237.11 242.73 247.35 eigval : 252.10 254.86 259.73 271.22 282.90 287.54 eigval : 300.05 301.73 303.39 305.76 312.01 328.72 eigval : 331.52 338.96 345.63 350.69 355.28 366.71 eigval : 372.13 375.31 380.36 387.59 399.52 403.04 eigval : 408.24 411.42 418.55 421.70 436.77 451.73 eigval : 455.32 466.93 471.59 474.62 484.78 502.68 eigval : 511.77 521.48 525.14 539.51 548.35 558.79 eigval : 570.34 574.43 576.27 583.08 597.66 599.96 eigval : 602.10 614.50 615.02 617.39 622.68 651.17 eigval : 654.88 656.88 702.01 753.56 767.55 777.71 eigval : 781.08 782.08 791.33 801.77 815.26 836.23 eigval : 845.16 846.75 849.81 854.19 866.48 870.24 eigval : 871.70 875.55 877.94 879.22 881.71 901.73 eigval : 901.83 903.66 907.39 908.70 912.11 915.80 eigval : 923.50 928.28 931.58 935.37 941.81 948.17 eigval : 954.65 955.84 958.66 963.25 968.23 971.63 eigval : 974.37 977.39 981.80 983.18 985.20 989.01 eigval : 989.63 993.44 996.13 1001.67 1005.82 1007.62 eigval : 1011.23 1017.93 1024.08 1038.03 1043.94 1044.81 eigval : 1051.62 1054.50 1059.42 1062.23 1067.12 1068.80 eigval : 1070.21 1078.38 1081.54 1083.81 1086.56 1086.89 eigval : 1088.67 1092.65 1095.44 1097.53 1100.10 1102.05 eigval : 1103.47 1104.28 1105.08 1106.36 1107.62 1114.99 eigval : 1119.50 1122.31 1125.52 1126.90 1127.34 1131.58 eigval : 1135.26 1138.48 1141.52 1144.75 1146.89 1149.04 eigval : 1155.38 1166.11 1166.58 1168.69 1169.59 1172.57 eigval : 1177.47 1178.36 1182.27 1182.99 1185.13 1194.21 eigval : 1197.64 1199.59 1200.37 1204.67 1207.37 1207.62 eigval : 1210.67 1212.22 1216.79 1225.98 1226.81 1227.73 eigval : 1228.46 1228.73 1229.97 1236.85 1240.57 1245.01 eigval : 1247.18 1250.90 1251.56 1258.16 1264.08 1266.26 eigval : 1268.98 1269.16 1269.98 1273.56 1286.39 1289.19 eigval : 1289.81 1291.75 1295.15 1297.12 1298.27 1298.80 eigval : 1299.36 1300.04 1302.48 1303.38 1303.89 1305.55 eigval : 1306.82 1310.36 1313.70 1314.81 1316.00 1316.84 eigval : 1317.48 1320.48 1321.07 1322.87 1325.63 1326.82 eigval : 1328.85 1329.82 1331.94 1333.72 1336.21 1339.28 eigval : 1340.92 1342.37 1344.84 1350.16 1352.80 1355.13 eigval : 1358.18 1360.28 1362.95 1364.52 1370.82 1380.07 eigval : 1413.49 1415.53 1417.19 1449.70 1453.89 1456.93 eigval : 1459.01 1460.01 1461.88 1465.41 1469.17 1470.59 eigval : 1473.12 1475.03 1475.84 1477.40 1481.93 1482.71 eigval : 1483.13 1485.51 1486.19 1486.84 1488.49 1488.65 eigval : 1489.89 1490.87 1491.90 1492.61 1493.24 1494.16 eigval : 1496.70 1497.62 1499.10 1499.61 1500.11 1500.16 eigval : 1500.38 1500.74 1501.81 1502.96 1505.55 1507.82 eigval : 1510.75 1515.00 1515.44 1562.37 2775.74 2803.31 eigval : 2804.54 2814.22 2814.66 2841.43 2850.24 2867.74 eigval : 2871.91 2877.63 2897.49 2898.19 2916.39 2917.06 eigval : 2919.13 2919.94 2925.35 2932.19 2932.40 2936.89 eigval : 2945.56 2946.95 2947.67 2948.96 2950.22 2953.15 eigval : 2957.30 2961.90 2966.97 2968.41 2970.03 2971.61 eigval : 2971.75 2971.88 2973.76 2975.50 2976.48 2976.97 eigval : 2977.21 2982.30 2982.36 2982.87 2984.08 2984.74 eigval : 2985.32 2985.71 2986.38 2987.08 2988.81 2989.41 eigval : 2990.93 2991.53 2995.68 2999.07 2999.64 3002.84 eigval : 3004.78 3004.83 3006.24 3006.65 3007.92 3009.56 eigval : 3011.29 3011.76 3011.95 3016.56 3017.00 3017.97 eigval : 3019.43 3020.48 3022.77 3023.90 3025.07 3025.33 eigval : 3025.51 3027.12 3027.25 3027.64 3028.45 3031.87 eigval : 3034.46 3034.64 3035.06 3039.12 3302.15 3314.85 reduced masses (amu) 1: 11.18 2: 14.73 3: 18.79 4: 20.65 5: 11.11 6: 17.27 7: 11.93 8: 10.42 9: 9.76 10: 10.01 11: 12.16 12: 10.80 13: 10.69 14: 9.46 15: 10.81 16: 11.44 17: 10.26 18: 9.27 19: 7.99 20: 8.87 21: 8.90 22: 8.65 23: 11.72 24: 11.32 25: 9.25 26: 11.16 27: 12.77 28: 13.46 29: 11.58 30: 11.81 31: 13.80 32: 12.39 33: 14.16 34: 16.96 35: 11.75 36: 21.14 37: 11.86 38: 25.33 39: 21.84 40: 9.07 41: 14.33 42: 14.40 43: 19.83 44: 8.71 45: 10.68 46: 8.80 47: 8.62 48: 9.49 49: 3.97 50: 10.83 51: 14.47 52: 8.37 53: 12.05 54: 16.58 55: 11.91 56: 12.44 57: 11.69 58: 11.97 59: 9.36 60: 17.44 61: 9.26 62: 10.18 63: 11.00 64: 10.00 65: 11.59 66: 9.48 67: 12.40 68: 9.92 69: 8.85 70: 10.39 71: 9.76 72: 9.95 73: 10.12 74: 9.90 75: 10.85 76: 9.25 77: 8.77 78: 9.21 79: 9.17 80: 9.96 81: 9.57 82: 6.94 83: 9.36 84: 8.28 85: 8.56 86: 9.53 87: 8.67 88: 8.04 89: 9.66 90: 10.17 91: 8.33 92: 9.41 93: 8.39 94: 16.68 95: 11.10 96: 13.05 97: 13.02 98: 9.18 99: 9.87 100: 11.67 101: 8.52 102: 9.60 103: 8.15 104: 9.01 105: 9.22 106: 9.26 107: 7.99 108: 8.94 109: 9.16 110: 9.18 111: 3.53 112: 8.42 113: 7.77 114: 6.47 115: 3.97 116: 2.51 117: 2.13 118: 7.13 119: 3.08 120: 7.27 121: 5.97 122: 6.44 123: 7.33 124: 7.19 125: 7.38 126: 5.10 127: 6.38 128: 6.57 129: 5.96 130: 5.96 131: 6.65 132: 3.18 133: 4.12 134: 3.52 135: 5.54 136: 6.43 137: 6.93 138: 7.41 139: 7.63 140: 7.03 141: 7.10 142: 7.21 143: 7.37 144: 7.73 145: 7.27 146: 6.59 147: 7.17 148: 5.91 149: 7.01 150: 7.94 151: 7.42 152: 7.52 153: 8.19 154: 8.56 155: 6.97 156: 7.14 157: 6.43 158: 6.33 159: 7.36 160: 6.21 161: 6.04 162: 6.21 163: 6.80 164: 7.49 165: 7.83 166: 5.69 167: 7.27 168: 7.99 169: 7.89 170: 7.38 171: 6.00 172: 8.67 173: 8.35 174: 7.32 175: 7.32 176: 7.31 177: 8.37 178: 8.11 179: 8.51 180: 8.77 181: 6.42 182: 8.54 183: 8.14 184: 6.78 185: 7.00 186: 6.31 187: 5.73 188: 7.34 189: 6.77 190: 6.84 191: 7.94 192: 7.95 193: 8.06 194: 7.94 195: 7.25 196: 8.83 197: 7.69 198: 6.96 199: 9.18 200: 6.62 201: 7.95 202: 8.50 203: 7.62 204: 8.07 205: 7.87 206: 6.35 207: 6.30 208: 6.27 209: 5.52 210: 6.17 211: 4.52 212: 4.20 213: 4.30 214: 7.98 215: 7.94 216: 4.74 217: 5.63 218: 6.65 219: 6.21 220: 5.19 221: 9.02 222: 4.86 223: 6.19 224: 4.10 225: 4.66 226: 5.48 227: 4.75 228: 4.94 229: 4.80 230: 4.68 231: 3.92 232: 2.80 233: 5.18 234: 4.51 235: 5.79 236: 4.46 237: 4.43 238: 3.87 239: 3.98 240: 3.29 241: 3.21 242: 4.29 243: 3.34 244: 3.77 245: 3.68 246: 3.38 247: 3.65 248: 3.52 249: 4.08 250: 4.20 251: 3.87 252: 3.98 253: 3.82 254: 3.81 255: 4.34 256: 3.93 257: 4.60 258: 4.33 259: 4.57 260: 3.83 261: 4.20 262: 4.08 263: 4.38 264: 4.48 265: 4.09 266: 4.07 267: 3.91 268: 4.23 269: 4.51 270: 4.27 271: 4.25 272: 4.00 273: 4.11 274: 4.20 275: 4.60 276: 4.40 277: 4.49 278: 4.02 279: 4.55 280: 4.17 281: 4.56 282: 4.39 283: 4.10 284: 4.01 285: 4.42 286: 3.69 287: 3.93 288: 4.33 289: 3.15 290: 3.11 291: 3.11 292: 1.89 293: 1.93 294: 1.93 295: 1.88 296: 1.91 297: 1.86 298: 1.90 299: 1.87 300: 1.85 301: 1.88 302: 1.88 303: 1.90 304: 1.90 305: 1.92 306: 1.89 307: 1.95 308: 1.86 309: 1.91 310: 1.94 311: 1.87 312: 1.91 313: 1.92 314: 1.89 315: 1.85 316: 1.85 317: 1.88 318: 1.84 319: 1.95 320: 1.88 321: 1.56 322: 1.67 323: 1.70 324: 1.61 325: 1.62 326: 1.70 327: 1.55 328: 1.94 329: 1.92 330: 1.98 331: 1.88 332: 1.92 333: 1.90 334: 2.08 335: 1.70 336: 1.75 337: 1.75 338: 1.71 339: 1.70 340: 1.75 341: 1.80 342: 1.73 343: 1.73 344: 1.74 345: 1.76 346: 1.73 347: 1.75 348: 1.74 349: 1.73 350: 1.76 351: 1.79 352: 1.86 353: 1.61 354: 1.76 355: 1.73 356: 1.68 357: 1.55 358: 1.67 359: 1.62 360: 1.75 361: 1.69 362: 1.71 363: 1.73 364: 1.73 365: 1.71 366: 1.83 367: 1.87 368: 1.98 369: 1.91 370: 1.70 371: 1.84 372: 1.77 373: 1.74 374: 1.77 375: 1.78 376: 1.89 377: 1.84 378: 1.96 379: 1.84 380: 1.50 381: 1.50 382: 1.91 383: 1.69 384: 1.86 385: 1.81 386: 1.88 387: 1.49 388: 1.60 389: 1.76 390: 1.73 391: 1.63 392: 1.69 393: 1.75 394: 1.75 395: 1.73 396: 1.63 397: 1.61 398: 1.63 399: 1.67 400: 1.73 401: 1.65 402: 1.66 403: 1.61 404: 1.73 405: 1.68 406: 1.94 407: 1.93 408: 1.62 409: 1.94 410: 1.94 411: 1.90 412: 1.83 413: 1.72 414: 1.74 415: 1.27 416: 1.53 417: 1.31 418: 1.50 419: 1.88 420: 1.71 IR intensities (km·mol⁻¹) 1: 0.19 2: 0.75 3: 1.34 4: 1.37 5: 0.07 6: 0.80 7: 0.77 8: 0.06 9: 0.21 10: 0.19 11: 0.04 12: 0.14 13: 0.24 14: 0.16 15: 0.11 16: 0.18 17: 0.24 18: 0.22 19: 0.12 20: 0.05 21: 0.01 22: 0.06 23: 0.97 24: 0.97 25: 0.14 26: 0.04 27: 0.11 28: 0.58 29: 0.08 30: 0.97 31: 0.85 32: 2.83 33: 1.22 34: 3.17 35: 5.86 36: 1.33 37: 2.25 38: 5.82 39: 3.44 40: 0.78 41: 4.12 42: 3.62 43: 3.11 44: 1.70 45: 2.24 46: 0.74 47: 1.72 48: 2.28 49: 0.55 50: 2.57 51: 2.16 52: 1.79 53: 2.37 54: 7.77 55: 5.61 56: 2.56 57: 2.57 58: 4.00 59: 1.13 60: 8.89 61: 0.59 62: 0.98 63: 6.87 64: 3.32 65: 11.36 66: 2.54 67: 13.29 68: 8.37 69: 1.14 70: 2.99 71: 1.76 72: 2.80 73: 3.97 74: 2.13 75: 4.70 76: 9.79 77: 3.86 78: 1.56 79: 10.85 80: 4.42 81: 7.77 82: 11.88 83: 12.75 84: 0.03 85: 9.15 86: 3.44 87: 0.22 88: 6.62 89: 4.98 90: 0.58 91: 2.56 92: 31.23 93: 1.54 94: 22.89 95: 14.31 96: 20.25 97: 17.89 98: 4.07 99: 31.62 100: 39.15 101: 2.64 102: 3.96 103: 6.00 104: 2.59 105: 8.01 106: 25.18 107: 57.26 108: 2.32 109: 16.83 110: 10.11 111:166.25 112: 14.95 113: 14.56 114: 17.08 115: 18.58 116: 15.77 117: 7.62 118: 16.35 119: 8.79 120: 4.42 121: 9.14 122: 13.78 123: 9.86 124: 22.42 125: 6.63 126: 5.51 127: 4.11 128: 3.27 129: 5.68 130: 12.54 131: 7.36 132: 1.25 133: 2.62 134: 0.69 135: 5.85 136: 1.63 137: 4.85 138: 2.35 139: 7.87 140: 3.86 141: 2.10 142: 27.32 143: 20.47 144: 13.48 145: 1.05 146: 6.60 147: 5.15 148: 4.68 149: 14.18 150: 7.39 151: 2.53 152: 4.78 153: 1.10 154: 0.56 155: 5.03 156: 13.84 157: 6.90 158: 5.72 159: 8.30 160: 1.19 161: 3.87 162: 17.78 163: 23.30 164: 63.52 165: 6.81 166: 3.60 167: 6.22 168: 12.69 169: 0.24 170: 7.15 171: 7.84 172: 5.76 173: 9.43 174: 25.10 175: 15.94 176: 8.94 177: 14.72 178: 4.11 179: 3.92 180: 3.42 181: 5.45 182: 1.95 183: 8.73 184: 2.89 185: 8.93 186: 8.76 187: 21.73 188: 1.12 189: 6.61 190: 19.87 191: 28.46 192: 9.34 193: 18.28 194: 4.61 195: 5.31 196: 8.09 197: 5.23 198: 2.71 199: 11.29 200: 13.90 201: 17.52 202: 3.97 203: 15.76 204: 0.90 205: 3.23 206: 3.17 207: 5.89 208: 7.98 209: 17.82 210: 9.54 211: 18.22 212: 16.68 213: 8.95 214: 57.93 215: 21.11 216: 2.32 217: 10.46 218: 1.06 219: 1.91 220: 2.26 221: 16.96 222: 7.11 223: 3.38 224: 0.94 225: 11.26 226: 7.93 227: 3.29 228: 6.30 229: 6.16 230: 1.05 231: 30.91 232: 2.29 233: 7.65 234: 6.51 235: 18.02 236: 3.80 237: 7.66 238: 16.87 239: 1.26 240: 4.59 241: 7.69 242: 8.56 243: 5.30 244: 0.64 245: 3.53 246: 6.76 247: 8.53 248: 1.34 249: 21.47 250: 3.86 251: 9.39 252: 8.82 253: 11.20 254: 10.55 255: 22.21 256: 2.65 257: 11.16 258: 15.47 259: 23.54 260: 3.70 261: 13.22 262: 0.84 263: 2.92 264: 4.56 265: 1.37 266: 2.16 267: 2.29 268: 1.33 269: 7.28 270: 4.10 271: 7.60 272: 6.05 273: 3.03 274: 7.45 275: 3.84 276: 1.49 277: 15.24 278: 15.31 279: 7.14 280: 0.72 281: 4.49 282: 8.80 283: 15.67 284: 10.11 285: 12.58 286: 0.90 287: 24.48 288: 8.89 289: 0.63 290: 0.56 291: 0.60 292: 2.05 293: 3.38 294: 0.13 295: 3.09 296: 1.67 297: 3.44 298: 1.29 299: 4.68 300: 0.97 301: 0.24 302: 0.59 303: 6.04 304: 0.40 305: 1.24 306: 0.22 307: 1.89 308: 0.65 309: 3.61 310: 0.07 311: 0.85 312: 4.94 313: 0.97 314: 0.61 315: 4.18 316: 0.21 317: 2.33 318: 0.51 319: 0.74 320: 0.18 321: 2.32 322: 0.43 323: 0.56 324: 3.36 325: 1.96 326: 3.36 327: 1.73 328: 2.34 329: 2.05 330: 1.07 331: 4.20 332: 0.38 333: 0.79 334: 48.09 335:127.75 336:107.34 337:275.07 338:128.74 339:153.50 340: 5.44 341: 96.07 342:102.09 343: 71.30 344: 74.69 345: 26.92 346: 39.98 347: 20.92 348: 52.95 349: 14.39 350: 63.02 351: 39.10 352: 42.24 353: 57.39 354: 29.29 355: 6.40 356: 28.06 357: 54.76 358: 64.51 359: 44.45 360: 80.50 361: 25.00 362: 19.52 363: 34.47 364: 27.41 365: 45.09 366: 16.50 367: 8.10 368: 75.52 369: 42.31 370: 59.51 371: 30.10 372: 62.26 373: 33.54 374: 38.47 375: 58.87 376: 9.49 377: 63.31 378: 34.72 379:106.67 380: 54.00 381: 61.36 382: 2.09 383:119.77 384: 78.61 385: 79.11 386: 63.32 387: 55.91 388: 30.11 389:119.72 390:123.60 391: 45.71 392: 21.82 393:134.39 394: 3.80 395: 37.99 396: 25.96 397:111.37 398:126.48 399:118.77 400: 42.82 401: 67.51 402: 63.75 403: 56.80 404: 69.84 405: 51.09 406: 70.54 407: 61.17 408: 70.11 409: 67.00 410: 58.68 411: 76.04 412: 50.08 413: 63.78 414: 7.56 415: 44.68 416: 45.86 417: 52.15 418: 46.37 419: 8.75 420: 10.87 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: 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341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 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 414 : : # 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 14.84 -2.15462 ( 0.77%) -1.41634 ( 99.23%) -1.42202 2 20.52 -1.96268 ( 2.76%) -1.32031 ( 97.24%) -1.33805 3 23.04 -1.89411 ( 4.32%) -1.28600 ( 95.68%) -1.31226 4 27.54 -1.78873 ( 8.42%) -1.23325 ( 91.58%) -1.28004 5 31.25 -1.71392 ( 13.24%) -1.19578 ( 86.76%) -1.26437 6 36.97 -1.61457 ( 23.01%) -1.14600 ( 76.99%) -1.25380 7 40.05 -1.56723 ( 29.16%) -1.12226 ( 70.84%) -1.25204 8 43.08 -1.52421 ( 35.53%) -1.10068 ( 64.47%) -1.25114 9 45.86 -1.48725 ( 41.45%) -1.08213 ( 58.55%) -1.25004 10 49.96 -1.43673 ( 49.93%) -1.05676 ( 50.07%) -1.24647 11 54.35 -1.38718 ( 58.26%) -1.03185 ( 41.74%) -1.23886 12 55.68 -1.37287 ( 60.60%) -1.02465 ( 39.40%) -1.23568 13 58.08 -1.34804 ( 64.55%) -1.01216 ( 35.45%) -1.22897 14 63.15 -1.29886 ( 71.78%) -0.98739 ( 28.22%) -1.21097 15 65.97 -1.27317 ( 75.18%) -0.97445 ( 24.82%) -1.19904 16 72.42 -1.21837 ( 81.49%) -0.94679 ( 18.51%) -1.16809 17 74.45 -1.20215 ( 83.10%) -0.93860 ( 16.90%) -1.15760 18 75.77 -1.19189 ( 84.06%) -0.93341 ( 15.94%) -1.15069 19 85.29 -1.12260 ( 89.44%) -0.89833 ( 10.56%) -1.09892 20 88.35 -1.10204 ( 90.70%) -0.88790 ( 9.30%) -1.08212 21 92.79 -1.07344 ( 92.23%) -0.87337 ( 7.77%) -1.05789 22 102.43 -1.01597 ( 94.63%) -0.84410 ( 5.37%) -1.00674 23 107.87 -0.98592 ( 95.59%) -0.82875 ( 4.41%) -0.97899 24 109.94 -0.97495 ( 95.90%) -0.82314 ( 4.10%) -0.96872 25 111.61 -0.96620 ( 96.13%) -0.81866 ( 3.87%) -0.96048 26 114.54 -0.95125 ( 96.50%) -0.81099 ( 3.50%) -0.94633 27 121.77 -0.91594 ( 97.24%) -0.79286 ( 2.76%) -0.91254 28 132.93 -0.86559 ( 98.04%) -0.76688 ( 1.96%) -0.86365 29 141.91 -0.82827 ( 98.48%) -0.74753 ( 1.52%) -0.82704 30 148.42 -0.80272 ( 98.73%) -0.73422 ( 1.27%) -0.80185 31 154.66 -0.77939 ( 98.92%) -0.72203 ( 1.08%) -0.77877 32 161.37 -0.75541 ( 99.09%) -0.70944 ( 0.91%) -0.75499 33 164.64 -0.74412 ( 99.16%) -0.70351 ( 0.84%) -0.74378 34 171.62 -0.72083 ( 99.28%) -0.69120 ( 0.72%) -0.72062 35 172.59 -0.71768 ( 99.30%) -0.68954 ( 0.70%) -0.71748 36 188.56 -0.66844 ( 99.51%) -0.66332 ( 0.49%) -0.66842 37 191.98 -0.65849 ( 99.54%) -0.65799 ( 0.46%) -0.65848 38 194.92 -0.65012 ( 99.57%) -0.65349 ( 0.43%) -0.65013 39 203.44 -0.62665 ( 99.64%) -0.64082 ( 0.36%) -0.62670 40 211.96 -0.60427 ( 99.69%) -0.62867 ( 0.31%) -0.60435 41 217.67 -0.58986 ( 99.72%) -0.62079 ( 0.28%) -0.58995 42 225.15 -0.57163 ( 99.76%) -0.61077 ( 0.24%) -0.57172 43 226.63 -0.56812 ( 99.76%) -0.60884 ( 0.24%) -0.56821 44 232.06 -0.55544 ( 99.78%) -0.60182 ( 0.22%) -0.55554 45 236.52 -0.54529 ( 99.80%) -0.59619 ( 0.20%) -0.54539 46 237.11 -0.54395 ( 99.80%) -0.59544 ( 0.20%) -0.54405 47 242.73 -0.53153 ( 99.82%) -0.58850 ( 0.18%) -0.53163 48 247.35 -0.52157 ( 99.83%) -0.58292 ( 0.17%) -0.52167 49 252.10 -0.51158 ( 99.85%) -0.57729 ( 0.15%) -0.51168 50 254.86 -0.50587 ( 99.85%) -0.57406 ( 0.15%) -0.50597 51 259.73 -0.49599 ( 99.86%) -0.56845 ( 0.14%) -0.49609 52 271.22 -0.47358 ( 99.88%) -0.55563 ( 0.12%) -0.47367 53 282.90 -0.45201 ( 99.90%) -0.54314 ( 0.10%) -0.45210 54 287.54 -0.44377 ( 99.91%) -0.53832 ( 0.09%) -0.44385 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.423E+26 34428.845 213.391 215.715 ROT 0.966E+08 888.752 2.981 39.519 INT 0.408E+34 35317.597 216.372 255.233 TR 0.234E+29 1481.254 4.968 46.024 TOT 36798.8514 221.3402 301.2570 1260.4594 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.586427E-01 0.132238E+01 0.143137E+00 0.117924E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.472731460400 Eh :: ::.................................................:: :: total energy -165.651973522872 Eh :: :: zero point energy 1.263736298442 Eh :: :: G(RRHO) w/o ZPVE -0.084494235969 Eh :: :: G(RRHO) contrib. 1.179242062472 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.651973522872 Eh | | TOTAL ENTHALPY -164.329594521952 Eh | | TOTAL FREE ENERGY -164.472731460400 Eh | | GRADIENT NORM 0.000245840401 Eh/α | | HOMO-LUMO GAP 0.819982138535 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:03.372 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 59.330 sec * cpu-time: 0 d, 0 h, 11 min, 30.259 sec * ratio c/w: 11.634 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.285 sec * cpu-time: 0 d, 0 h, 0 min, 3.381 sec * ratio c/w: 11.861 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.953 sec * cpu-time: 0 d, 0 h, 2 min, 33.019 sec * ratio c/w: 11.813 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 45.796 sec * cpu-time: 0 d, 0 h, 8 min, 51.243 sec * ratio c/w: 11.600 speedup