----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:51.766 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node312 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111111111111111111 # atoms in fragment 1/2: 98 1 fragment masses (1/2) : 868.77 1.01 CMA distance (Bohr) : 9.677 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 279 : : # atomic orbitals 278 : : # shells 158 : : # electrons 298 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.8296783 -0.167830E+03 0.121E-04 0.62 0.0 T 2 -167.8296783 0.522959E-09 0.179E-04 0.62 56.2 T 3 -167.8296783 -0.806494E-09 0.659E-05 0.62 152.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8116874 -22.0871 ... ... ... ... 143 2.0000 -0.4127560 -11.2317 144 2.0000 -0.4092056 -11.1351 145 2.0000 -0.4024522 -10.9513 146 2.0000 -0.3864254 -10.5152 147 2.0000 -0.3849244 -10.4743 148 2.0000 -0.3795097 -10.3270 149 2.0000 -0.3727048 -10.1418 (HOMO) 150 0.0000 -0.3500310 -9.5248 (LUMO) 151 -0.3444954 -9.3742 152 -0.3423178 -9.3149 153 -0.3215717 -8.7504 154 -0.3047925 -8.2938 ... ... ... 278 1.6035200 43.6340 ------------------------------------------------------------- HL-Gap 0.0226738 Eh 0.6170 eV Fermi-level -0.3613690 Eh -9.8334 eV SCC (total) 0 d, 0 h, 0 min, 0.149 sec SCC setup ... 0 min, 0.004 sec ( 2.369%) Dispersion ... 0 min, 0.003 sec ( 2.287%) classical contributions ... 0 min, 0.000 sec ( 0.315%) integral evaluation ... 0 min, 0.020 sec ( 13.601%) iterations ... 0 min, 0.051 sec ( 34.315%) molecular gradient ... 0 min, 0.068 sec ( 45.812%) printout ... 0 min, 0.002 sec ( 1.270%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.820959484557 Eh :: :: total w/o Gsasa/hb -165.777568801150 Eh :: :: gradient norm 0.101407430146 Eh/a0 :: :: HOMO-LUMO gap 0.616986757231 eV :: ::.................................................:: :: SCC energy -167.829678286177 Eh :: :: -> isotropic ES 0.292066471448 Eh :: :: -> anisotropic ES -0.000053508402 Eh :: :: -> anisotropic XC 0.107268841758 Eh :: :: -> dispersion -0.157707909122 Eh :: :: -> Gsolv -0.095296392023 Eh :: :: -> Gelec -0.051905708616 Eh :: :: -> Gsasa -0.047914563278 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.997023103883 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000933255 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 1.0089207399589168E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010167 0.010255 0.010314 0.010372 0.010430 0.010712 0.010808 0.010866 0.011043 0.011118 0.011223 Highest eigenvalues 2.131154 2.134765 2.135010 2.282558 2.307870 2.308484 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.8296783 -0.167830E+03 0.548E-05 0.62 0.0 T 2 -167.8296783 0.190141E-10 0.745E-05 0.62 134.9 T 3 -167.8296783 -0.459579E-10 0.249E-05 0.62 403.6 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.068 sec * total energy : -165.8209595 Eh change -0.3552714E-10 Eh gradient norm : 0.1014074 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3988897 α lambda -0.2399857E-01 maximum displ.: 0.0914407 α in ANC's #55, #80, #68, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.9425858 -0.167943E+03 0.248E-01 0.65 0.0 T 2 -167.9391749 0.341091E-02 0.355E-01 0.64 1.0 T 3 -167.9438491 -0.467425E-02 0.138E-01 0.65 1.0 T 4 -167.9440663 -0.217214E-03 0.834E-02 0.65 1.0 T 5 -167.9440561 0.102228E-04 0.302E-02 0.65 1.0 T 6 -167.9440812 -0.251266E-04 0.144E-02 0.65 1.0 T 7 -167.9440830 -0.175089E-05 0.604E-03 0.65 1.7 T 8 -167.9440836 -0.569856E-06 0.439E-03 0.65 2.3 T 9 -167.9440840 -0.447261E-06 0.260E-03 0.65 3.9 T 10 -167.9440842 -0.149768E-06 0.864E-04 0.65 11.6 T 11 -167.9440842 -0.779596E-08 0.519E-04 0.65 19.4 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.068 sec * total energy : -165.8374328 Eh change -0.1647328E-01 Eh gradient norm : 0.0401165 Eh/α predicted -0.1391147E-01 ( -15.55%) displ. norm : 0.4681498 α lambda -0.9814639E-02 maximum displ.: 0.1788009 α in ANC's #57, #37, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.0142268 -0.168014E+03 0.255E-01 0.66 0.0 T 2 -168.0124985 0.172828E-02 0.379E-01 0.68 1.0 T 3 -168.0150972 -0.259871E-02 0.106E-01 0.69 1.0 T 4 -168.0151454 -0.482128E-04 0.876E-02 0.69 1.0 T 5 -168.0151614 -0.159659E-04 0.260E-02 0.68 1.0 T 6 -168.0151713 -0.996378E-05 0.130E-02 0.69 1.0 T 7 -168.0151719 -0.557745E-06 0.455E-03 0.69 2.2 T 8 -168.0151720 -0.603162E-07 0.393E-03 0.69 2.6 T 9 -168.0151723 -0.314036E-06 0.263E-03 0.69 3.8 T 10 -168.0151724 -0.811143E-07 0.791E-04 0.69 12.7 T 11 -168.0151724 -0.231752E-07 0.384E-04 0.69 26.2 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.068 sec * total energy : -165.8401619 Eh change -0.2729121E-02 Eh gradient norm : 0.0388586 Eh/α predicted -0.5982834E-02 ( 119.22%) displ. norm : 0.4124882 α lambda -0.8527195E-02 maximum displ.: 0.1844244 α in ANC's #35, #37, #55, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.0379891 -0.168038E+03 0.225E-01 0.67 0.0 T 2 -168.0372783 0.710751E-03 0.243E-01 0.66 1.0 T 3 -168.0384044 -0.112607E-02 0.145E-01 0.66 1.0 T 4 -168.0382800 0.124366E-03 0.716E-02 0.66 1.0 T 5 -168.0385757 -0.295653E-03 0.232E-02 0.65 1.0 T 6 -168.0385898 -0.140781E-04 0.100E-02 0.65 1.0 T 7 -168.0385905 -0.724509E-06 0.472E-03 0.65 2.1 T 8 -168.0385908 -0.271098E-06 0.262E-03 0.65 3.8 T 9 -168.0385909 -0.135821E-06 0.973E-04 0.65 10.3 T 10 -168.0385909 -0.805787E-08 0.467E-04 0.65 21.5 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.068 sec * total energy : -165.8416814 Eh change -0.1519477E-02 Eh gradient norm : 0.0364147 Eh/α predicted -0.4989020E-02 ( 228.34%) displ. norm : 0.1953798 α lambda -0.3965702E-02 maximum displ.: 0.0614453 α in ANC's #56, #17, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.0077626 -0.168008E+03 0.124E-01 0.65 0.0 T 2 -168.0073083 0.454316E-03 0.182E-01 0.67 1.0 T 3 -168.0079929 -0.684561E-03 0.588E-02 0.66 1.0 T 4 -168.0079532 0.396134E-04 0.478E-02 0.66 1.0 T 5 -168.0080014 -0.481778E-04 0.122E-02 0.66 1.0 T 6 -168.0080058 -0.435644E-05 0.769E-03 0.66 1.3 T 7 -168.0080061 -0.306200E-06 0.290E-03 0.66 3.5 T 8 -168.0080062 -0.706965E-07 0.209E-03 0.66 4.8 T 9 -168.0080062 -0.267987E-07 0.969E-04 0.66 10.4 T 10 -168.0080062 -0.110507E-07 0.321E-04 0.66 31.3 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.069 sec * total energy : -165.8439376 Eh change -0.2256284E-02 Eh gradient norm : 0.0074041 Eh/α predicted -0.2058753E-02 ( -8.75%) displ. norm : 0.2642478 α lambda -0.9079535E-03 maximum displ.: 0.0886641 α in ANC's #17, #1, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.0064718 -0.168006E+03 0.477E-02 0.65 0.0 T 2 -168.0064497 0.220996E-04 0.506E-02 0.67 1.0 T 3 -168.0064910 -0.413235E-04 0.326E-02 0.66 1.0 T 4 -168.0064848 0.618831E-05 0.173E-02 0.65 1.0 T 5 -168.0064972 -0.123546E-04 0.342E-03 0.66 2.9 T 6 -168.0064974 -0.218939E-06 0.287E-03 0.66 3.5 T 7 -168.0064977 -0.287832E-06 0.104E-03 0.66 9.7 T 8 -168.0064977 -0.344986E-08 0.635E-04 0.66 15.8 T 9 -168.0064977 -0.953293E-08 0.293E-04 0.66 34.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.068 sec * total energy : -165.8446620 Eh change -0.7243226E-03 Eh gradient norm : 0.0052969 Eh/α predicted -0.4854812E-03 ( -32.97%) displ. norm : 0.5328416 α lambda -0.1270347E-02 maximum displ.: 0.1682649 α in ANC's #17, #19, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.0041640 -0.168004E+03 0.986E-02 0.63 0.0 T 2 -168.0039191 0.244825E-03 0.142E-01 0.67 1.0 T 3 -168.0043113 -0.392169E-03 0.500E-02 0.66 1.0 T 4 -168.0042622 0.491433E-04 0.375E-02 0.64 1.0 T 5 -168.0043160 -0.538498E-04 0.133E-02 0.65 1.0 T 6 -168.0043188 -0.275092E-05 0.372E-03 0.65 2.7 T 7 -168.0043188 -0.230090E-07 0.165E-03 0.65 6.1 T 8 -168.0043188 -0.227297E-07 0.125E-03 0.65 8.0 T 9 -168.0043189 -0.682859E-07 0.710E-04 0.65 14.2 T 10 -168.0043189 -0.100584E-07 0.307E-04 0.65 32.8 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.069 sec * total energy : -165.8456142 Eh change -0.9522702E-03 Eh gradient norm : 0.0077911 Eh/α predicted -0.8149410E-03 ( -14.42%) displ. norm : 0.5105171 α lambda -0.8595464E-03 maximum displ.: 0.1596828 α in ANC's #17, #9, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.0060000 -0.168006E+03 0.877E-02 0.63 0.0 T 2 -168.0058860 0.113945E-03 0.110E-01 0.66 1.0 T 3 -168.0060892 -0.203168E-03 0.497E-02 0.65 1.0 T 4 -168.0060726 0.165811E-04 0.318E-02 0.64 1.0 T 5 -168.0060977 -0.250671E-04 0.860E-03 0.65 1.2 T 6 -168.0060989 -0.115951E-05 0.413E-03 0.65 2.4 T 7 -168.0060990 -0.134643E-06 0.153E-03 0.65 6.6 T 8 -168.0060990 0.102966E-07 0.990E-04 0.65 10.2 T 9 -168.0060990 -0.346703E-07 0.605E-04 0.65 16.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.069 sec * total energy : -165.8462780 Eh change -0.6637613E-03 Eh gradient norm : 0.0076898 Eh/α predicted -0.5414682E-03 ( -18.42%) displ. norm : 0.5187580 α lambda -0.7220626E-03 maximum displ.: 0.1652537 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.0108680 -0.168011E+03 0.765E-02 0.63 0.0 T 2 -168.0108298 0.381253E-04 0.700E-02 0.66 1.0 T 3 -168.0109178 -0.879608E-04 0.545E-02 0.64 1.0 T 4 -168.0109226 -0.478887E-05 0.296E-02 0.64 1.0 T 5 -168.0109388 -0.162184E-04 0.772E-03 0.64 1.3 T 6 -168.0109394 -0.571258E-06 0.365E-03 0.64 2.8 T 7 -168.0109395 -0.152937E-06 0.163E-03 0.64 6.2 T 8 -168.0109396 -0.312827E-07 0.134E-03 0.64 7.5 T 9 -168.0109396 -0.174350E-07 0.597E-04 0.64 16.8 T 10 -168.0109396 -0.792178E-08 0.233E-04 0.64 43.1 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.069 sec * total energy : -165.8468381 Eh change -0.5600649E-03 Eh gradient norm : 0.0051501 Eh/α predicted -0.4579395E-03 ( -18.23%) displ. norm : 0.5078272 α lambda -0.6001343E-03 maximum displ.: 0.1751887 α in ANC's #6, #9, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.0141875 -0.168014E+03 0.817E-02 0.63 0.0 T 2 -168.0141609 0.266428E-04 0.858E-02 0.66 1.0 T 3 -168.0142320 -0.711365E-04 0.398E-02 0.64 1.0 T 4 -168.0142251 0.690275E-05 0.353E-02 0.64 1.0 T 5 -168.0142376 -0.124895E-04 0.866E-03 0.64 1.2 T 6 -168.0142381 -0.522248E-06 0.235E-03 0.64 4.3 T 7 -168.0142382 -0.260774E-07 0.149E-03 0.64 6.8 T 8 -168.0142382 -0.665052E-07 0.115E-03 0.64 8.7 T 9 -168.0142382 -0.486688E-08 0.568E-04 0.64 17.7 T 10 -168.0142383 -0.875355E-08 0.177E-04 0.64 56.7 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.069 sec * total energy : -165.8473071 Eh change -0.4689908E-03 Eh gradient norm : 0.0043987 Eh/α predicted -0.3772732E-03 ( -19.56%) displ. norm : 0.5074232 α lambda -0.5258000E-03 maximum displ.: 0.1913696 α in ANC's #6, #9, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.0163575 -0.168016E+03 0.741E-02 0.64 0.0 T 2 -168.0163188 0.387059E-04 0.828E-02 0.65 1.0 T 3 -168.0163944 -0.756177E-04 0.434E-02 0.64 1.0 T 4 -168.0163864 0.804756E-05 0.297E-02 0.64 1.0 T 5 -168.0164013 -0.149056E-04 0.815E-03 0.64 1.2 T 6 -168.0164022 -0.902909E-06 0.209E-03 0.64 4.8 T 7 -168.0164022 -0.220683E-08 0.188E-03 0.64 5.3 T 8 -168.0164023 -0.123720E-06 0.108E-03 0.64 9.3 T 9 -168.0164023 -0.559731E-08 0.522E-04 0.64 19.3 T 10 -168.0164023 -0.697403E-08 0.187E-04 0.64 53.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.069 sec * total energy : -165.8477217 Eh change -0.4146518E-03 Eh gradient norm : 0.0049759 Eh/α predicted -0.3304561E-03 ( -20.31%) displ. norm : 0.5221238 α lambda -0.4815949E-03 maximum displ.: 0.2061771 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.0148400 -0.168015E+03 0.895E-02 0.64 0.0 T 2 -168.0148164 0.236051E-04 0.991E-02 0.65 1.0 T 3 -168.0148705 -0.541830E-04 0.429E-02 0.65 1.0 T 4 -168.0148625 0.800383E-05 0.325E-02 0.64 1.0 T 5 -168.0148757 -0.131427E-04 0.955E-03 0.65 1.1 T 6 -168.0148765 -0.856162E-06 0.195E-03 0.65 5.1 T 7 -168.0148765 0.938172E-09 0.136E-03 0.65 7.4 T 8 -168.0148766 -0.315229E-07 0.126E-03 0.65 8.0 T 9 -168.0148766 -0.766300E-08 0.527E-04 0.65 19.1 T 10 -168.0148766 -0.610365E-08 0.214E-04 0.65 47.0 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.069 sec * total energy : -165.8480998 Eh change -0.3780746E-03 Eh gradient norm : 0.0046037 Eh/α predicted -0.3063242E-03 ( -18.98%) displ. norm : 0.5013668 α lambda -0.4226813E-03 maximum displ.: 0.2054922 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.0142734 -0.168014E+03 0.807E-02 0.64 0.0 T 2 -168.0142201 0.533548E-04 0.905E-02 0.65 1.0 T 3 -168.0143019 -0.818940E-04 0.470E-02 0.65 1.0 T 4 -168.0142886 0.132999E-04 0.316E-02 0.64 1.0 T 5 -168.0143100 -0.213558E-04 0.646E-03 0.64 1.6 T 6 -168.0143107 -0.738888E-06 0.222E-03 0.65 4.5 T 7 -168.0143109 -0.121482E-06 0.205E-03 0.65 4.9 T 8 -168.0143109 -0.390799E-07 0.673E-04 0.65 14.9 T 9 -168.0143109 -0.785525E-08 0.520E-04 0.65 19.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8484132 Eh change -0.3133928E-03 Eh gradient norm : 0.0049128 Eh/α predicted -0.2643807E-03 ( -15.64%) displ. norm : 0.4719672 α lambda -0.3223325E-03 maximum displ.: 0.2059552 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.0114370 -0.168011E+03 0.697E-02 0.64 0.0 T 2 -168.0114284 0.867921E-05 0.562E-02 0.66 1.0 T 3 -168.0114404 -0.120584E-04 0.472E-02 0.65 1.0 T 4 -168.0114542 -0.137440E-04 0.321E-02 0.65 1.0 T 5 -168.0114596 -0.541906E-05 0.665E-03 0.65 1.5 T 6 -168.0114602 -0.614611E-06 0.175E-03 0.65 5.7 T 7 -168.0114602 -0.106859E-07 0.116E-03 0.65 8.7 T 8 -168.0114602 -0.509345E-09 0.818E-04 0.65 12.3 T 9 -168.0114602 -0.815345E-08 0.378E-04 0.65 26.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.068 sec * total energy : -165.8486531 Eh change -0.2399013E-03 Eh gradient norm : 0.0043589 Eh/α predicted -0.1970153E-03 ( -17.88%) displ. norm : 0.4095062 α lambda -0.2959082E-03 maximum displ.: 0.1983748 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.0135085 -0.168014E+03 0.656E-02 0.65 0.0 T 2 -168.0134938 0.146999E-04 0.653E-02 0.66 1.0 T 3 -168.0135189 -0.250924E-04 0.386E-02 0.65 1.0 T 4 -168.0135185 0.434202E-06 0.237E-02 0.65 1.0 T 5 -168.0135244 -0.592427E-05 0.471E-03 0.65 2.1 T 6 -168.0135247 -0.303892E-06 0.147E-03 0.65 6.8 T 7 -168.0135248 -0.739142E-07 0.121E-03 0.65 8.3 T 8 -168.0135248 -0.395130E-07 0.609E-04 0.65 16.5 T 9 -168.0135248 -0.300247E-09 0.274E-04 0.65 36.7 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8488811 Eh change -0.2280145E-03 Eh gradient norm : 0.0045777 Eh/α predicted -0.1727376E-03 ( -24.24%) displ. norm : 0.4395848 α lambda -0.3139611E-03 maximum displ.: 0.2193985 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.0140045 -0.168014E+03 0.655E-02 0.65 0.0 T 2 -168.0139904 0.140923E-04 0.525E-02 0.66 1.0 T 3 -168.0139901 0.272201E-06 0.564E-02 0.65 1.0 T 4 -168.0140084 -0.183325E-04 0.217E-02 0.65 1.0 T 5 -168.0140227 -0.142844E-04 0.410E-03 0.65 2.5 T 6 -168.0140229 -0.219777E-06 0.190E-03 0.66 5.3 T 7 -168.0140230 -0.357328E-07 0.104E-03 0.65 9.7 T 8 -168.0140230 -0.120700E-07 0.762E-04 0.65 13.2 T 9 -168.0140230 -0.329337E-08 0.296E-04 0.65 34.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.068 sec * total energy : -165.8491356 Eh change -0.2544986E-03 Eh gradient norm : 0.0048140 Eh/α predicted -0.1872845E-03 ( -26.41%) displ. norm : 0.4692798 α lambda -0.3385406E-03 maximum displ.: 0.2470987 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.0164860 -0.168016E+03 0.746E-02 0.65 0.0 T 2 -168.0164824 0.358202E-05 0.603E-02 0.67 1.0 T 3 -168.0165010 -0.185295E-04 0.480E-02 0.66 1.0 T 4 -168.0165036 -0.265954E-05 0.281E-02 0.65 1.0 T 5 -168.0165133 -0.968452E-05 0.663E-03 0.66 1.5 T 6 -168.0165136 -0.279844E-06 0.302E-03 0.66 3.3 T 7 -168.0165138 -0.193320E-06 0.113E-03 0.66 8.9 T 8 -168.0165138 -0.165718E-07 0.795E-04 0.66 12.6 T 9 -168.0165138 -0.277223E-08 0.297E-04 0.66 33.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.069 sec * total energy : -165.8494046 Eh change -0.2690505E-03 Eh gradient norm : 0.0047821 Eh/α predicted -0.2065131E-03 ( -23.24%) displ. norm : 0.4767441 α lambda -0.2873763E-03 maximum displ.: 0.2589747 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.0162714 -0.168016E+03 0.723E-02 0.65 0.0 T 2 -168.0162623 0.911437E-05 0.615E-02 0.67 1.0 T 3 -168.0162886 -0.262456E-04 0.452E-02 0.66 1.0 T 4 -168.0162881 0.497145E-06 0.294E-02 0.66 1.0 T 5 -168.0162990 -0.109543E-04 0.536E-03 0.66 1.9 T 6 -168.0162993 -0.215467E-06 0.297E-03 0.66 3.4 T 7 -168.0162994 -0.176209E-06 0.117E-03 0.66 8.6 T 8 -168.0162994 -0.115370E-07 0.816E-04 0.66 12.3 T 9 -168.0162994 -0.361791E-08 0.237E-04 0.66 42.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8496353 Eh change -0.2306392E-03 Eh gradient norm : 0.0043935 Eh/α predicted -0.1763187E-03 ( -23.55%) displ. norm : 0.4520302 α lambda -0.2454918E-03 maximum displ.: 0.2568503 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.0170104 -0.168017E+03 0.690E-02 0.66 0.0 T 2 -168.0169966 0.138734E-04 0.730E-02 0.67 1.0 T 3 -168.0170300 -0.334605E-04 0.352E-02 0.66 1.0 T 4 -168.0170232 0.686320E-05 0.266E-02 0.66 1.0 T 5 -168.0170328 -0.966149E-05 0.458E-03 0.66 2.2 T 6 -168.0170330 -0.177351E-06 0.252E-03 0.66 4.0 T 7 -168.0170331 -0.114806E-06 0.103E-03 0.66 9.8 T 8 -168.0170331 -0.138210E-07 0.773E-04 0.66 13.0 T 9 -168.0170331 -0.218174E-08 0.176E-04 0.66 57.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.069 sec * total energy : -165.8498359 Eh change -0.2005834E-03 Eh gradient norm : 0.0039269 Eh/α predicted -0.1478072E-03 ( -26.31%) displ. norm : 0.4554250 α lambda -0.2240256E-03 maximum displ.: 0.2646284 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.0159597 -0.168016E+03 0.678E-02 0.66 0.0 T 2 -168.0159471 0.126081E-04 0.733E-02 0.67 1.0 T 3 -168.0159735 -0.263700E-04 0.333E-02 0.66 1.0 T 4 -168.0159685 0.504295E-05 0.240E-02 0.66 1.0 T 5 -168.0159758 -0.731925E-05 0.325E-03 0.66 3.1 T 6 -168.0159759 -0.143155E-06 0.212E-03 0.66 4.7 T 7 -168.0159760 -0.631942E-07 0.101E-03 0.66 10.0 T 8 -168.0159760 -0.103790E-07 0.698E-04 0.66 14.4 T 9 -168.0159760 -0.264930E-08 0.143E-04 0.66 70.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.069 sec * total energy : -165.8500252 Eh change -0.1893022E-03 Eh gradient norm : 0.0037117 Eh/α predicted -0.1352322E-03 ( -28.56%) displ. norm : 0.4736202 α lambda -0.2286123E-03 maximum displ.: 0.2840673 α in ANC's #2, #4, #6, ... * RMSD in coord.: 0.6823083 α energy gain -0.2906568E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9874303591810931E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010144 0.010265 0.010379 0.010428 0.010670 0.010785 0.010963 0.011024 0.011139 0.011244 0.011405 Highest eigenvalues 2.251079 2.253710 2.254785 2.365955 2.397581 2.409615 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.0161404 -0.168016E+03 0.702E-02 0.66 0.0 T 2 -168.0161302 0.101931E-04 0.755E-02 0.66 1.0 T 3 -168.0161509 -0.207239E-04 0.335E-02 0.66 1.0 T 4 -168.0161484 0.248933E-05 0.202E-02 0.66 1.0 T 5 -168.0161529 -0.452291E-05 0.268E-03 0.66 3.7 T 6 -168.0161530 -0.107317E-06 0.186E-03 0.66 5.4 T 7 -168.0161531 -0.358068E-07 0.101E-03 0.66 9.9 T 8 -168.0161531 -0.807191E-08 0.729E-04 0.66 13.8 T 9 -168.0161531 -0.249827E-08 0.157E-04 0.66 63.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8502157 Eh change -0.1905087E-03 Eh gradient norm : 0.0035010 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0605040 α lambda -0.6388409E-04 maximum displ.: 0.0274868 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.0161804 -0.168016E+03 0.126E-02 0.66 0.0 T 2 -168.0161797 0.744685E-06 0.120E-02 0.66 1.0 T 3 -168.0161808 -0.114242E-05 0.895E-03 0.66 1.1 T 4 -168.0161807 0.138622E-06 0.386E-03 0.66 2.6 T 5 -168.0161813 -0.610392E-06 0.837E-04 0.66 12.0 T 6 -168.0161813 -0.120304E-07 0.552E-04 0.66 18.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.069 sec * total energy : -165.8502724 Eh change -0.5668140E-04 Eh gradient norm : 0.0018700 Eh/α predicted -0.3284426E-04 ( -42.05%) displ. norm : 0.3268122 α lambda -0.1662948E-03 maximum displ.: 0.1556851 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.0161378 -0.168016E+03 0.609E-02 0.66 0.0 T 2 -168.0161247 0.130873E-04 0.471E-02 0.65 1.0 T 3 -168.0161225 0.214170E-05 0.494E-02 0.66 1.0 T 4 -168.0161454 -0.228528E-04 0.253E-02 0.66 1.0 T 5 -168.0161560 -0.105584E-04 0.329E-03 0.66 3.1 T 6 -168.0161561 -0.101671E-06 0.194E-03 0.65 5.2 T 7 -168.0161563 -0.187907E-06 0.160E-03 0.66 6.3 T 8 -168.0161563 -0.142314E-07 0.556E-04 0.66 18.1 T 9 -168.0161563 -0.584245E-08 0.350E-04 0.66 28.7 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8503867 Eh change -0.1143225E-03 Eh gradient norm : 0.0047027 Eh/α predicted -0.8709693E-04 ( -23.81%) displ. norm : 0.0679645 α lambda -0.5066280E-04 maximum displ.: 0.0412456 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.0165554 -0.168017E+03 0.120E-02 0.66 0.0 T 2 -168.0165554 -0.119677E-07 0.819E-03 0.65 1.2 T 3 -168.0165551 0.322279E-06 0.848E-03 0.66 1.2 T 4 -168.0165559 -0.819874E-06 0.300E-03 0.66 3.4 T 5 -168.0165562 -0.259474E-06 0.110E-03 0.65 9.1 T 6 -168.0165562 -0.655857E-08 0.415E-04 0.65 24.2 T 7 -168.0165562 -0.254371E-08 0.274E-04 0.65 36.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8504199 Eh change -0.3327185E-04 Eh gradient norm : 0.0041649 Eh/α predicted -0.2544923E-04 ( -23.51%) displ. norm : 0.1675278 α lambda -0.1329732E-03 maximum displ.: 0.1016359 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.0177310 -0.168018E+03 0.344E-02 0.66 0.0 T 2 -168.0177186 0.124063E-04 0.499E-02 0.65 1.0 T 3 -168.0177385 -0.198491E-04 0.143E-02 0.66 1.0 T 4 -168.0177374 0.106273E-05 0.128E-02 0.66 1.0 T 5 -168.0177387 -0.132874E-05 0.315E-03 0.66 3.2 T 6 -168.0177389 -0.135167E-06 0.949E-04 0.66 10.6 T 7 -168.0177389 -0.104304E-07 0.668E-04 0.66 15.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8505048 Eh change -0.8486929E-04 Eh gradient norm : 0.0023371 Eh/α predicted -0.6835508E-04 ( -19.46%) displ. norm : 0.1757896 α lambda -0.6226895E-04 maximum displ.: 0.1078672 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.0173273 -0.168017E+03 0.281E-02 0.66 0.0 T 2 -168.0173248 0.249137E-05 0.338E-02 0.66 1.0 T 3 -168.0173294 -0.455372E-05 0.128E-02 0.66 1.0 T 4 -168.0173291 0.335794E-06 0.752E-03 0.66 1.3 T 5 -168.0173297 -0.630027E-06 0.162E-03 0.66 6.2 T 6 -168.0173297 -0.440947E-07 0.604E-04 0.66 16.6 T 7 -168.0173297 -0.643351E-08 0.488E-04 0.66 20.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -165.8505568 Eh change -0.5200532E-04 Eh gradient norm : 0.0027617 Eh/α predicted -0.3209791E-04 ( -38.28%) displ. norm : 0.2292711 α lambda -0.7462764E-04 maximum displ.: 0.1405892 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.0164153 -0.168016E+03 0.329E-02 0.66 0.0 T 2 -168.0164135 0.179733E-05 0.346E-02 0.66 1.0 T 3 -168.0164176 -0.405419E-05 0.166E-02 0.66 1.0 T 4 -168.0164173 0.316158E-06 0.741E-03 0.66 1.4 T 5 -168.0164182 -0.876071E-06 0.160E-03 0.66 6.3 T 6 -168.0164182 -0.413617E-07 0.665E-04 0.66 15.1 T 7 -168.0164182 -0.463666E-08 0.571E-04 0.66 17.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8506208 Eh change -0.6396919E-04 Eh gradient norm : 0.0021193 Eh/α predicted -0.3927609E-04 ( -38.60%) displ. norm : 0.2650615 α lambda -0.7701827E-04 maximum displ.: 0.1663525 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.0159062 -0.168016E+03 0.352E-02 0.66 0.0 T 2 -168.0159037 0.241328E-05 0.360E-02 0.66 1.0 T 3 -168.0159088 -0.505369E-05 0.183E-02 0.66 1.0 T 4 -168.0159085 0.339005E-06 0.108E-02 0.66 1.0 T 5 -168.0159096 -0.113392E-05 0.166E-03 0.66 6.1 T 6 -168.0159097 -0.654979E-07 0.774E-04 0.66 13.0 T 7 -168.0159097 -0.747974E-08 0.525E-04 0.66 19.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8506868 Eh change -0.6601111E-04 Eh gradient norm : 0.0016538 Eh/α predicted -0.4121670E-04 ( -37.56%) displ. norm : 0.3892676 α lambda -0.6854980E-04 maximum displ.: 0.2516970 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.0158896 -0.168016E+03 0.487E-02 0.65 0.0 T 2 -168.0158835 0.615759E-05 0.498E-02 0.66 1.0 T 3 -168.0158956 -0.121468E-04 0.254E-02 0.65 1.0 T 4 -168.0158946 0.103297E-05 0.176E-02 0.65 1.0 T 5 -168.0158974 -0.277388E-05 0.222E-03 0.65 4.5 T 6 -168.0158975 -0.121595E-06 0.108E-03 0.65 9.3 T 7 -168.0158975 -0.222805E-07 0.615E-04 0.65 16.3 T 8 -168.0158975 -0.458780E-08 0.423E-04 0.65 23.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8507718 Eh change -0.8498660E-04 Eh gradient norm : 0.0018712 Eh/α predicted -0.3658851E-04 ( -56.95%) displ. norm : 0.2957048 α lambda -0.4993590E-04 maximum displ.: 0.1999922 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.0166683 -0.168017E+03 0.351E-02 0.65 0.0 T 2 -168.0166646 0.375621E-05 0.371E-02 0.66 1.0 T 3 -168.0166726 -0.803462E-05 0.177E-02 0.65 1.0 T 4 -168.0166715 0.110830E-05 0.136E-02 0.65 1.0 T 5 -168.0166734 -0.186182E-05 0.190E-03 0.65 5.3 T 6 -168.0166734 -0.607618E-07 0.971E-04 0.65 10.4 T 7 -168.0166735 -0.328909E-07 0.617E-04 0.65 16.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8508376 Eh change -0.6579353E-04 Eh gradient norm : 0.0013212 Eh/α predicted -0.2594005E-04 ( -60.57%) displ. norm : 0.2472338 α lambda -0.4338004E-04 maximum displ.: 0.1732259 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.0173233 -0.168017E+03 0.282E-02 0.65 0.0 T 2 -168.0173209 0.234350E-05 0.283E-02 0.66 1.0 T 3 -168.0173263 -0.535597E-05 0.152E-02 0.65 1.0 T 4 -168.0173255 0.763217E-06 0.114E-02 0.65 1.0 T 5 -168.0173269 -0.142525E-05 0.186E-03 0.65 5.4 T 6 -168.0173270 -0.416334E-07 0.953E-04 0.65 10.5 T 7 -168.0173270 -0.318238E-07 0.477E-04 0.65 21.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -165.8508954 Eh change -0.5781349E-04 Eh gradient norm : 0.0009177 Eh/α predicted -0.2228086E-04 ( -61.46%) displ. norm : 0.2398673 α lambda -0.4356420E-04 maximum displ.: 0.1696824 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.0176346 -0.168018E+03 0.277E-02 0.65 0.0 T 2 -168.0176331 0.145323E-05 0.250E-02 0.65 1.0 T 3 -168.0176362 -0.311063E-05 0.168E-02 0.65 1.0 T 4 -168.0176361 0.106006E-06 0.101E-02 0.65 1.0 T 5 -168.0176373 -0.120457E-05 0.161E-03 0.65 6.3 T 6 -168.0176373 -0.311740E-07 0.840E-04 0.65 12.0 T 7 -168.0176374 -0.239847E-07 0.504E-04 0.65 19.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8509540 Eh change -0.5861980E-04 Eh gradient norm : 0.0010393 Eh/α predicted -0.2234122E-04 ( -61.89%) displ. norm : 0.2789127 α lambda -0.5210506E-04 maximum displ.: 0.1949218 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.0176314 -0.168018E+03 0.348E-02 0.65 0.0 T 2 -168.0176303 0.106092E-05 0.289E-02 0.65 1.0 T 3 -168.0176328 -0.246219E-05 0.221E-02 0.65 1.0 T 4 -168.0176334 -0.574160E-06 0.105E-02 0.65 1.0 T 5 -168.0176347 -0.131627E-05 0.217E-03 0.65 4.6 T 6 -168.0176347 -0.448428E-07 0.100E-03 0.65 10.1 T 7 -168.0176347 -0.174419E-07 0.568E-04 0.65 17.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8510247 Eh change -0.7069289E-04 Eh gradient norm : 0.0013248 Eh/α predicted -0.2695756E-04 ( -61.87%) displ. norm : 0.3519155 α lambda -0.6445056E-04 maximum displ.: 0.2429308 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.0172762 -0.168017E+03 0.460E-02 0.64 0.0 T 2 -168.0172750 0.116075E-05 0.363E-02 0.65 1.0 T 3 -168.0172768 -0.172700E-05 0.303E-02 0.65 1.0 T 4 -168.0172789 -0.213875E-05 0.112E-02 0.64 1.0 T 5 -168.0172803 -0.140540E-05 0.235E-03 0.65 4.3 T 6 -168.0172804 -0.496260E-07 0.117E-03 0.65 8.6 T 7 -168.0172804 -0.172250E-07 0.754E-04 0.65 13.3 T 8 -168.0172804 -0.960625E-08 0.436E-04 0.65 23.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.069 sec * total energy : -165.8511137 Eh change -0.8896091E-04 Eh gradient norm : 0.0013973 Eh/α predicted -0.3400250E-04 ( -61.78%) displ. norm : 0.4435176 α lambda -0.7831039E-04 maximum displ.: 0.3060116 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.0167548 -0.168017E+03 0.606E-02 0.64 0.0 T 2 -168.0167525 0.236824E-05 0.505E-02 0.65 1.0 T 3 -168.0167572 -0.473182E-05 0.371E-02 0.64 1.0 T 4 -168.0167594 -0.219934E-05 0.116E-02 0.64 1.0 T 5 -168.0167612 -0.175520E-05 0.269E-03 0.64 3.7 T 6 -168.0167612 -0.626870E-07 0.136E-03 0.64 7.4 T 7 -168.0167612 -0.117179E-07 0.868E-04 0.64 11.6 T 8 -168.0167613 -0.146343E-07 0.573E-04 0.64 17.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8512212 Eh change -0.1075431E-03 Eh gradient norm : 0.0013136 Eh/α predicted -0.4258093E-04 ( -60.41%) displ. norm : 0.4878460 α lambda -0.8196077E-04 maximum displ.: 0.3398992 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.0164385 -0.168016E+03 0.667E-02 0.64 0.0 T 2 -168.0164347 0.378826E-05 0.573E-02 0.65 1.0 T 3 -168.0164422 -0.742569E-05 0.398E-02 0.64 1.0 T 4 -168.0164440 -0.184527E-05 0.146E-02 0.64 1.0 T 5 -168.0164465 -0.249829E-05 0.311E-03 0.64 3.2 T 6 -168.0164466 -0.994306E-07 0.146E-03 0.64 6.9 T 7 -168.0164466 -0.122288E-07 0.105E-03 0.64 9.6 T 8 -168.0164466 -0.177048E-07 0.579E-04 0.64 17.4 T 9 -168.0164466 -0.502411E-09 0.190E-04 0.64 52.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8513344 Eh change -0.1132321E-03 Eh gradient norm : 0.0011599 Eh/α predicted -0.4531843E-04 ( -59.98%) displ. norm : 0.4931604 α lambda -0.8316036E-04 maximum displ.: 0.3478701 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.0164358 -0.168016E+03 0.685E-02 0.64 0.0 T 2 -168.0164287 0.711717E-05 0.659E-02 0.64 1.0 T 3 -168.0164426 -0.138924E-04 0.366E-02 0.64 1.0 T 4 -168.0164424 0.256111E-06 0.156E-02 0.64 1.0 T 5 -168.0164455 -0.312327E-05 0.284E-03 0.64 3.5 T 6 -168.0164456 -0.932952E-07 0.143E-03 0.64 7.0 T 7 -168.0164456 -0.922572E-08 0.902E-04 0.64 11.1 T 8 -168.0164456 -0.170258E-07 0.635E-04 0.64 15.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8514498 Eh change -0.1153103E-03 Eh gradient norm : 0.0011317 Eh/α predicted -0.4607861E-04 ( -60.04%) displ. norm : 0.4690418 α lambda -0.8336069E-04 maximum displ.: 0.3355559 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.0168631 -0.168017E+03 0.619E-02 0.63 0.0 T 2 -168.0168560 0.714325E-05 0.608E-02 0.64 1.0 T 3 -168.0168703 -0.142650E-04 0.329E-02 0.64 1.0 T 4 -168.0168689 0.132017E-05 0.182E-02 0.64 1.0 T 5 -168.0168726 -0.369116E-05 0.302E-03 0.64 3.3 T 6 -168.0168728 -0.123643E-06 0.144E-03 0.64 7.0 T 7 -168.0168728 -0.206461E-07 0.100E-03 0.64 10.0 T 8 -168.0168728 -0.143037E-07 0.526E-04 0.64 19.1 T 9 -168.0168728 -0.288850E-09 0.188E-04 0.64 53.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.069 sec * total energy : -165.8515677 Eh change -0.1179899E-03 Eh gradient norm : 0.0011814 Eh/α predicted -0.4575727E-04 ( -61.22%) displ. norm : 0.4843740 α lambda -0.9408620E-04 maximum displ.: 0.3505338 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.0173390 -0.168017E+03 0.649E-02 0.63 0.0 T 2 -168.0173265 0.125372E-04 0.715E-02 0.64 1.0 T 3 -168.0173512 -0.246980E-04 0.304E-02 0.64 1.0 T 4 -168.0173476 0.353172E-05 0.206E-02 0.63 1.0 T 5 -168.0173528 -0.511916E-05 0.303E-03 0.64 3.3 T 6 -168.0173529 -0.120875E-06 0.165E-03 0.64 6.1 T 7 -168.0173529 -0.316748E-07 0.954E-04 0.64 10.5 T 8 -168.0173529 -0.145055E-07 0.596E-04 0.64 16.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8517044 Eh change -0.1366841E-03 Eh gradient norm : 0.0013826 Eh/α predicted -0.5195065E-04 ( -61.99%) displ. norm : 0.5423916 α lambda -0.1180644E-03 maximum displ.: 0.3959925 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.0176824 -0.168018E+03 0.697E-02 0.63 0.0 T 2 -168.0176619 0.204253E-04 0.798E-02 0.65 1.0 T 3 -168.0177019 -0.399262E-04 0.325E-02 0.64 1.0 T 4 -168.0176951 0.675288E-05 0.276E-02 0.63 1.0 T 5 -168.0177037 -0.857470E-05 0.377E-03 0.64 2.7 T 6 -168.0177039 -0.220507E-06 0.204E-03 0.64 4.9 T 7 -168.0177040 -0.744472E-07 0.982E-04 0.64 10.2 T 8 -168.0177040 -0.167406E-07 0.667E-04 0.64 15.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8518749 Eh change -0.1704881E-03 Eh gradient norm : 0.0016723 Eh/α predicted -0.6675536E-04 ( -60.84%) displ. norm : 0.6375376 α lambda -0.1508226E-03 maximum displ.: 0.4682061 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.0179226 -0.168018E+03 0.859E-02 0.62 0.0 T 2 -168.0178853 0.372459E-04 0.105E-01 0.65 1.0 T 3 -168.0179577 -0.723208E-04 0.363E-02 0.64 1.0 T 4 -168.0179466 0.110885E-04 0.316E-02 0.63 1.0 T 5 -168.0179597 -0.131215E-04 0.421E-03 0.64 2.4 T 6 -168.0179599 -0.220037E-06 0.282E-03 0.64 3.6 T 7 -168.0179601 -0.134644E-06 0.109E-03 0.64 9.2 T 8 -168.0179601 -0.188182E-07 0.862E-04 0.64 11.7 T 9 -168.0179601 -0.121244E-08 0.287E-04 0.64 35.0 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8521006 Eh change -0.2257125E-03 Eh gradient norm : 0.0019125 Eh/α predicted -0.8903609E-04 ( -60.55%) displ. norm : 1.4506328 α lambda -0.3615128E-03 maximum displ.: 1.0817774 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.0143988 -0.168014E+03 0.193E-01 0.60 0.0 T 2 -168.0141743 0.224500E-03 0.234E-01 0.66 1.0 T 3 -168.0146042 -0.429959E-03 0.828E-02 0.63 1.0 T 4 -168.0145348 0.694564E-04 0.765E-02 0.62 1.0 T 5 -168.0146156 -0.808225E-04 0.987E-03 0.63 1.0 T 6 -168.0146168 -0.118303E-05 0.667E-03 0.63 1.5 T 7 -168.0146175 -0.708831E-06 0.247E-03 0.63 4.1 T 8 -168.0146176 -0.103566E-06 0.199E-03 0.63 5.0 T 9 -168.0146176 -0.215860E-07 0.685E-04 0.63 14.7 T 10 -168.0146176 -0.153141E-07 0.325E-04 0.63 30.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.069 sec * total energy : -165.8526256 Eh change -0.5249869E-03 Eh gradient norm : 0.0049217 Eh/α predicted -0.3498104E-03 ( -33.37%) displ. norm : 0.3632342 α lambda -0.2486701E-03 maximum displ.: 0.2470554 α in ANC's #1, #8, #15, ... * RMSD in coord.: 0.7596036 α energy gain -0.2600454E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0033464050104156E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010168 0.010326 0.010413 0.010495 0.010710 0.010856 0.010902 0.011003 0.011114 0.011234 0.011290 Highest eigenvalues 2.246711 2.256321 2.258527 2.367474 2.395432 2.414917 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.0226362 -0.168023E+03 0.659E-02 0.63 0.0 T 2 -168.0226175 0.187257E-04 0.556E-02 0.64 1.0 T 3 -168.0226412 -0.237255E-04 0.469E-02 0.63 1.0 T 4 -168.0226452 -0.395600E-05 0.276E-02 0.63 1.0 T 5 -168.0226612 -0.160044E-04 0.376E-03 0.63 2.7 T 6 -168.0226612 -0.346682E-08 0.257E-03 0.63 3.9 T 7 -168.0226614 -0.201905E-06 0.912E-04 0.63 11.0 T 8 -168.0226614 -0.557219E-08 0.638E-04 0.63 15.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.069 sec * total energy : -165.8527852 Eh change -0.1595889E-03 Eh gradient norm : 0.0050131 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0751718 α lambda -0.1224556E-03 maximum displ.: 0.0522656 α in ANC's #1, #8, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.0198351 -0.168020E+03 0.129E-02 0.63 0.0 T 2 -168.0198353 -0.156081E-06 0.105E-02 0.63 1.0 T 3 -168.0198355 -0.212870E-06 0.951E-03 0.63 1.1 T 4 -168.0198357 -0.222952E-06 0.348E-03 0.63 2.9 T 5 -168.0198360 -0.247667E-06 0.112E-03 0.63 9.0 T 6 -168.0198360 -0.224553E-07 0.599E-04 0.63 16.8 T 7 -168.0198360 -0.279186E-08 0.375E-04 0.63 26.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -165.8528818 Eh change -0.9663029E-04 Eh gradient norm : 0.0018303 Eh/α predicted -0.6204217E-04 ( -35.79%) displ. norm : 0.2554195 α lambda -0.1596947E-03 maximum displ.: 0.1754118 α in ANC's #1, #8, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -168.0150727 -0.168015E+03 0.376E-02 0.64 0.0 T 2 -168.0150740 -0.127839E-05 0.334E-02 0.63 1.0 T 3 -168.0150765 -0.255408E-05 0.238E-02 0.63 1.0 T 4 -168.0150767 -0.219768E-06 0.137E-02 0.63 1.0 T 5 -168.0150781 -0.140065E-05 0.331E-03 0.63 3.0 T 6 -168.0150782 -0.933563E-07 0.125E-03 0.63 8.0 T 7 -168.0150783 -0.257099E-07 0.827E-04 0.63 12.2 T 8 -168.0150783 -0.107119E-08 0.442E-04 0.63 22.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8530057 Eh change -0.1238571E-03 Eh gradient norm : 0.0060374 Eh/α predicted -0.8216653E-04 ( -33.66%) displ. norm : 0.2036899 α lambda -0.1902006E-03 maximum displ.: 0.1369965 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -168.0139485 -0.168014E+03 0.339E-02 0.63 0.0 T 2 -168.0139446 0.395997E-05 0.325E-02 0.63 1.0 T 3 -168.0139507 -0.614839E-05 0.204E-02 0.63 1.0 T 4 -168.0139523 -0.154329E-05 0.872E-03 0.63 1.2 T 5 -168.0139530 -0.728442E-06 0.237E-03 0.63 4.2 T 6 -168.0139530 -0.475741E-07 0.899E-04 0.63 11.2 T 7 -168.0139530 0.122676E-07 0.898E-04 0.63 11.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8530858 Eh change -0.8006079E-04 Eh gradient norm : 0.0076230 Eh/α predicted -0.9905358E-04 ( 23.72%) displ. norm : 0.1114343 α lambda -0.1495561E-03 maximum displ.: 0.0838094 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -168.0165071 -0.168017E+03 0.154E-02 0.63 0.0 T 2 -168.0165074 -0.343106E-06 0.101E-02 0.63 1.0 T 3 -168.0165062 0.127025E-05 0.133E-02 0.63 1.0 T 4 -168.0165077 -0.156414E-05 0.360E-03 0.63 2.8 T 5 -168.0165079 -0.212827E-06 0.182E-03 0.63 5.5 T 6 -168.0165080 -0.161268E-07 0.513E-04 0.63 19.6 T 7 -168.0165080 -0.344448E-08 0.344E-04 0.63 29.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -165.8532128 Eh change -0.1270310E-03 Eh gradient norm : 0.0044741 Eh/α predicted -0.7570952E-04 ( -40.40%) displ. norm : 0.2332881 α lambda -0.2059713E-03 maximum displ.: 0.1776754 α in ANC's #1, #9, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -168.0203116 -0.168020E+03 0.306E-02 0.63 0.0 T 2 -168.0203127 -0.107254E-05 0.201E-02 0.62 1.0 T 3 -168.0203093 0.339079E-05 0.249E-02 0.63 1.0 T 4 -168.0203136 -0.425334E-05 0.719E-03 0.63 1.4 T 5 -168.0203142 -0.604721E-06 0.330E-03 0.62 3.0 T 6 -168.0203142 -0.531527E-07 0.825E-04 0.62 12.2 T 7 -168.0203142 -0.972040E-08 0.648E-04 0.62 15.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -165.8533661 Eh change -0.1532693E-03 Eh gradient norm : 0.0016113 Eh/α predicted -0.1085908E-03 ( -29.15%) displ. norm : 0.3317629 α lambda -0.1135162E-03 maximum displ.: 0.2563178 α in ANC's #1, #9, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -168.0224183 -0.168022E+03 0.409E-02 0.62 0.0 T 2 -168.0224183 -0.454202E-07 0.276E-02 0.62 1.0 T 3 -168.0224086 0.974030E-05 0.351E-02 0.62 1.0 T 4 -168.0224208 -0.121792E-04 0.114E-02 0.62 1.0 T 5 -168.0224219 -0.112551E-05 0.318E-03 0.62 3.2 T 6 -168.0224220 -0.707704E-07 0.103E-03 0.62 9.7 T 7 -168.0224220 -0.165196E-07 0.819E-04 0.62 12.3 T 8 -168.0224220 -0.417515E-08 0.349E-04 0.62 28.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8535093 Eh change -0.1432046E-03 Eh gradient norm : 0.0041168 Eh/α predicted -0.5955478E-04 ( -58.41%) displ. norm : 0.1667844 α lambda -0.9941917E-04 maximum displ.: 0.1302561 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -168.0223138 -0.168022E+03 0.212E-02 0.62 0.0 T 2 -168.0223133 0.447112E-06 0.158E-02 0.62 1.0 T 3 -168.0223128 0.499471E-06 0.159E-02 0.62 1.0 T 4 -168.0223145 -0.161441E-05 0.742E-03 0.62 1.4 T 5 -168.0223149 -0.458697E-06 0.110E-03 0.62 9.1 T 6 -168.0223149 -0.110338E-07 0.647E-04 0.62 15.5 T 7 -168.0223149 -0.726814E-08 0.329E-04 0.62 30.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8536066 Eh change -0.9738699E-04 Eh gradient norm : 0.0037256 Eh/α predicted -0.5109271E-04 ( -47.54%) displ. norm : 0.2167310 α lambda -0.1551087E-03 maximum displ.: 0.1660510 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -168.0215196 -0.168022E+03 0.278E-02 0.62 0.0 T 2 -168.0215183 0.125330E-05 0.217E-02 0.62 1.0 T 3 -168.0215191 -0.817989E-06 0.199E-02 0.62 1.0 T 4 -168.0215210 -0.184856E-05 0.115E-02 0.62 1.0 T 5 -168.0215222 -0.126602E-05 0.158E-03 0.62 6.4 T 6 -168.0215223 -0.304308E-07 0.955E-04 0.62 10.5 T 7 -168.0215223 -0.819634E-08 0.415E-04 0.62 24.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8537539 Eh change -0.1472575E-03 Eh gradient norm : 0.0022830 Eh/α predicted -0.8119753E-04 ( -44.86%) displ. norm : 0.3224036 α lambda -0.2190630E-03 maximum displ.: 0.2436966 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -168.0200660 -0.168020E+03 0.409E-02 0.62 0.0 T 2 -168.0200630 0.301559E-05 0.339E-02 0.63 1.0 T 3 -168.0200684 -0.540569E-05 0.257E-02 0.62 1.0 T 4 -168.0200701 -0.164903E-05 0.180E-02 0.62 1.0 T 5 -168.0200724 -0.233143E-05 0.244E-03 0.62 4.1 T 6 -168.0200725 -0.726062E-07 0.146E-03 0.62 6.9 T 7 -168.0200725 -0.149334E-07 0.622E-04 0.62 16.1 T 8 -168.0200725 -0.272678E-08 0.401E-04 0.62 25.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.069 sec * total energy : -165.8539565 Eh change -0.2026093E-03 Eh gradient norm : 0.0015745 Eh/α predicted -0.1209209E-03 ( -40.32%) displ. norm : 0.5697157 α lambda -0.2313205E-03 maximum displ.: 0.4300536 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -168.0176803 -0.168018E+03 0.688E-02 0.62 0.0 T 2 -168.0176721 0.828432E-05 0.580E-02 0.63 1.0 T 3 -168.0176899 -0.178937E-04 0.413E-02 0.62 1.0 T 4 -168.0176932 -0.321943E-05 0.307E-02 0.62 1.0 T 5 -168.0176993 -0.615588E-05 0.420E-03 0.62 2.4 T 6 -168.0176995 -0.212727E-06 0.251E-03 0.62 4.0 T 7 -168.0176996 -0.443603E-07 0.109E-03 0.62 9.3 T 8 -168.0176996 -0.734059E-08 0.722E-04 0.62 13.9 T 9 -168.0176996 -0.120751E-07 0.340E-04 0.62 29.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.069 sec * total energy : -165.8542668 Eh change -0.3102670E-03 Eh gradient norm : 0.0039324 Eh/α predicted -0.1323499E-03 ( -57.34%) displ. norm : 0.3310913 α lambda -0.1921755E-03 maximum displ.: 0.2530285 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -168.0177056 -0.168018E+03 0.384E-02 0.62 0.0 T 2 -168.0177035 0.214917E-05 0.357E-02 0.62 1.0 T 3 -168.0177100 -0.659017E-05 0.208E-02 0.62 1.0 T 4 -168.0177097 0.376268E-06 0.163E-02 0.62 1.0 T 5 -168.0177114 -0.176734E-05 0.248E-03 0.62 4.0 T 6 -168.0177115 -0.690041E-07 0.147E-03 0.62 6.8 T 7 -168.0177115 -0.226446E-07 0.596E-04 0.62 16.9 T 8 -168.0177115 -0.233848E-08 0.381E-04 0.62 26.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -165.8544523 Eh change -0.1854780E-03 Eh gradient norm : 0.0043683 Eh/α predicted -0.1066216E-03 ( -42.52%) displ. norm : 0.3201424 α lambda -0.2074669E-03 maximum displ.: 0.2450949 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -168.0186874 -0.168019E+03 0.354E-02 0.62 0.0 T 2 -168.0186858 0.160131E-05 0.352E-02 0.62 1.0 T 3 -168.0186920 -0.616066E-05 0.186E-02 0.62 1.0 T 4 -168.0186912 0.782829E-06 0.151E-02 0.62 1.0 T 5 -168.0186928 -0.160573E-05 0.265E-03 0.62 3.8 T 6 -168.0186929 -0.827366E-07 0.135E-03 0.62 7.4 T 7 -168.0186929 -0.267528E-07 0.574E-04 0.62 17.5 T 8 -168.0186929 -0.257418E-08 0.323E-04 0.62 31.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8546547 Eh change -0.2024208E-03 Eh gradient norm : 0.0038818 Eh/α predicted -0.1143700E-03 ( -43.50%) displ. norm : 0.3666396 α lambda -0.2575852E-03 maximum displ.: 0.2807743 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -168.0201218 -0.168020E+03 0.405E-02 0.62 0.0 T 2 -168.0201195 0.231791E-05 0.436E-02 0.62 1.0 T 3 -168.0201284 -0.893092E-05 0.203E-02 0.62 1.0 T 4 -168.0201271 0.135172E-05 0.169E-02 0.62 1.0 T 5 -168.0201292 -0.213237E-05 0.328E-03 0.62 3.1 T 6 -168.0201294 -0.131459E-06 0.151E-03 0.62 6.6 T 7 -168.0201294 -0.430828E-07 0.668E-04 0.62 15.1 T 8 -168.0201294 -0.373944E-08 0.352E-04 0.62 28.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8549045 Eh change -0.2498544E-03 Eh gradient norm : 0.0027921 Eh/α predicted -0.1461086E-03 ( -41.52%) displ. norm : 0.4379892 α lambda -0.3156277E-03 maximum displ.: 0.3360521 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -168.0216673 -0.168022E+03 0.479E-02 0.61 0.0 T 2 -168.0216628 0.451028E-05 0.555E-02 0.61 1.0 T 3 -168.0216776 -0.148570E-04 0.234E-02 0.61 1.0 T 4 -168.0216755 0.209762E-05 0.201E-02 0.61 1.0 T 5 -168.0216786 -0.304387E-05 0.412E-03 0.61 2.4 T 6 -168.0216788 -0.230429E-06 0.173E-03 0.61 5.8 T 7 -168.0216789 -0.717500E-07 0.820E-04 0.61 12.3 T 8 -168.0216789 -0.610970E-08 0.426E-04 0.61 23.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.069 sec * total energy : -165.8552082 Eh change -0.3036972E-03 Eh gradient norm : 0.0016702 Eh/α predicted -0.1880901E-03 ( -38.07%) displ. norm : 0.7175633 α lambda -0.3380651E-03 maximum displ.: 0.5529256 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -168.0236227 -0.168024E+03 0.792E-02 0.61 0.0 T 2 -168.0236043 0.183211E-04 0.100E-01 0.60 1.0 T 3 -168.0236535 -0.492037E-04 0.363E-02 0.60 1.0 T 4 -168.0236476 0.595352E-05 0.327E-02 0.61 1.0 T 5 -168.0236555 -0.792433E-05 0.696E-03 0.61 1.4 T 6 -168.0236562 -0.730393E-06 0.271E-03 0.60 3.7 T 7 -168.0236564 -0.206532E-06 0.137E-03 0.60 7.3 T 8 -168.0236565 -0.197273E-07 0.723E-04 0.60 13.9 T 9 -168.0236565 -0.878532E-08 0.596E-04 0.60 16.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8556753 Eh change -0.4670865E-03 Eh gradient norm : 0.0023227 Eh/α predicted -0.2077195E-03 ( -55.53%) displ. norm : 0.4262615 α lambda -0.2823120E-03 maximum displ.: 0.3316601 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -168.0249676 -0.168025E+03 0.467E-02 0.60 0.0 T 2 -168.0249569 0.106541E-04 0.659E-02 0.60 1.0 T 3 -168.0249793 -0.224311E-04 0.194E-02 0.60 1.0 T 4 -168.0249773 0.203296E-05 0.191E-02 0.60 1.0 T 5 -168.0249798 -0.250529E-05 0.387E-03 0.60 2.6 T 6 -168.0249801 -0.288712E-06 0.148E-03 0.60 6.8 T 7 -168.0249802 -0.674313E-07 0.802E-04 0.60 12.5 T 8 -168.0249802 -0.876344E-08 0.431E-04 0.60 23.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -165.8559456 Eh change -0.2702887E-03 Eh gradient norm : 0.0028100 Eh/α predicted -0.1668093E-03 ( -38.28%) displ. norm : 0.3847231 α lambda -0.2584955E-03 maximum displ.: 0.2985926 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -168.0259382 -0.168026E+03 0.433E-02 0.60 0.0 T 2 -168.0259250 0.131535E-04 0.656E-02 0.60 1.0 T 3 -168.0259489 -0.239034E-04 0.167E-02 0.60 1.0 T 4 -168.0259472 0.174261E-05 0.175E-02 0.60 1.0 T 5 -168.0259492 -0.203669E-05 0.333E-03 0.60 3.0 T 6 -168.0259495 -0.280133E-06 0.120E-03 0.60 8.4 T 7 -168.0259495 -0.446290E-07 0.743E-04 0.60 13.5 T 8 -168.0259495 -0.103983E-07 0.397E-04 0.60 25.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8561921 Eh change -0.2465151E-03 Eh gradient norm : 0.0029404 Eh/α predicted -0.1483826E-03 ( -39.81%) displ. norm : 0.3531692 α lambda -0.2403177E-03 maximum displ.: 0.2718140 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -168.0264080 -0.168026E+03 0.402E-02 0.60 0.0 T 2 -168.0263945 0.135755E-04 0.627E-02 0.59 1.0 T 3 -168.0264176 -0.231532E-04 0.150E-02 0.59 1.0 T 4 -168.0264160 0.156853E-05 0.163E-02 0.59 1.0 T 5 -168.0264178 -0.179382E-05 0.279E-03 0.60 3.6 T 6 -168.0264181 -0.223453E-06 0.109E-03 0.59 9.2 T 7 -168.0264181 -0.370542E-07 0.684E-04 0.59 14.7 T 8 -168.0264181 -0.113043E-07 0.359E-04 0.59 28.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -165.8564224 Eh change -0.2302938E-03 Eh gradient norm : 0.0027432 Eh/α predicted -0.1351507E-03 ( -41.31%) displ. norm : 0.3554250 α lambda -0.2453043E-03 maximum displ.: 0.2691444 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -168.0264858 -0.168026E+03 0.413E-02 0.59 0.0 T 2 -168.0264716 0.142076E-04 0.629E-02 0.59 1.0 T 3 -168.0264952 -0.236326E-04 0.158E-02 0.59 1.0 T 4 -168.0264934 0.184585E-05 0.173E-02 0.59 1.0 T 5 -168.0264955 -0.209602E-05 0.261E-03 0.59 3.8 T 6 -168.0264957 -0.215316E-06 0.105E-03 0.59 9.6 T 7 -168.0264957 -0.307384E-07 0.690E-04 0.59 14.6 T 8 -168.0264957 -0.137277E-07 0.338E-04 0.59 29.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8566587 Eh change -0.2362618E-03 Eh gradient norm : 0.0024541 Eh/α predicted -0.1381515E-03 ( -41.53%) displ. norm : 0.3908599 α lambda -0.2722735E-03 maximum displ.: 0.2894974 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -168.0262014 -0.168026E+03 0.462E-02 0.59 0.0 T 2 -168.0261863 0.150856E-04 0.663E-02 0.59 1.0 T 3 -168.0262117 -0.253706E-04 0.187E-02 0.59 1.0 T 4 -168.0262092 0.248161E-05 0.198E-02 0.59 1.0 T 5 -168.0262120 -0.287256E-05 0.256E-03 0.59 3.9 T 6 -168.0262123 -0.216963E-06 0.120E-03 0.59 8.4 T 7 -168.0262123 -0.422707E-07 0.727E-04 0.59 13.8 T 8 -168.0262123 -0.148427E-07 0.309E-04 0.59 32.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8569218 Eh change -0.2631425E-03 Eh gradient norm : 0.0020771 Eh/α predicted -0.1569367E-03 ( -40.36%) displ. norm : 0.4530839 α lambda -0.3129354E-03 maximum displ.: 0.3285440 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -168.0256864 -0.168026E+03 0.542E-02 0.59 0.0 T 2 -168.0256692 0.171938E-04 0.723E-02 0.59 1.0 T 3 -168.0256987 -0.294937E-04 0.234E-02 0.59 1.0 T 4 -168.0256952 0.352493E-05 0.230E-02 0.59 1.0 T 5 -168.0256994 -0.423544E-05 0.276E-03 0.59 3.6 T 6 -168.0256996 -0.256878E-06 0.140E-03 0.59 7.2 T 7 -168.0256997 -0.543720E-07 0.834E-04 0.59 12.0 T 8 -168.0256997 -0.188888E-07 0.282E-04 0.59 35.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8572210 Eh change -0.2991500E-03 Eh gradient norm : 0.0020604 Eh/α predicted -0.1885908E-03 ( -36.96%) displ. norm : 0.5062381 α lambda -0.3361763E-03 maximum displ.: 0.3624483 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -168.0249610 -0.168025E+03 0.610E-02 0.59 0.0 T 2 -168.0249429 0.180475E-04 0.768E-02 0.59 1.0 T 3 -168.0249750 -0.320719E-04 0.271E-02 0.59 1.0 T 4 -168.0249707 0.430400E-05 0.245E-02 0.59 1.0 T 5 -168.0249760 -0.536296E-05 0.281E-03 0.59 3.6 T 6 -168.0249763 -0.264585E-06 0.170E-03 0.59 5.9 T 7 -168.0249764 -0.753040E-07 0.900E-04 0.59 11.2 T 8 -168.0249764 -0.164489E-07 0.280E-04 0.59 35.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8575370 Eh change -0.3159924E-03 Eh gradient norm : 0.0022293 Eh/α predicted -0.2111677E-03 ( -33.17%) displ. norm : 0.5298678 α lambda -0.3283849E-03 maximum displ.: 0.3772662 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -168.0243467 -0.168024E+03 0.635E-02 0.59 0.0 T 2 -168.0243285 0.181929E-04 0.766E-02 0.59 1.0 T 3 -168.0243616 -0.330637E-04 0.289E-02 0.59 1.0 T 4 -168.0243568 0.476931E-05 0.243E-02 0.59 1.0 T 5 -168.0243630 -0.611779E-05 0.281E-03 0.59 3.6 T 6 -168.0243632 -0.247050E-06 0.183E-03 0.59 5.5 T 7 -168.0243633 -0.789695E-07 0.951E-04 0.59 10.6 T 8 -168.0243633 -0.166204E-07 0.355E-04 0.59 28.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8578416 Eh change -0.3046049E-03 Eh gradient norm : 0.0026331 Eh/α predicted -0.2102930E-03 ( -30.96%) displ. norm : 0.5243762 α lambda -0.2981176E-03 maximum displ.: 0.3743210 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.7732932 α energy gain -0.5215949E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0034249661581045E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010183 0.010417 0.010512 0.010608 0.010815 0.010945 0.011064 0.011170 0.011263 0.011294 0.011482 Highest eigenvalues 2.246527 2.250305 2.254781 2.361445 2.393346 2.403315 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -168.0239932 -0.168024E+03 0.627E-02 0.59 0.0 T 2 -168.0239755 0.177387E-04 0.748E-02 0.59 1.0 T 3 -168.0240083 -0.327567E-04 0.281E-02 0.59 1.0 T 4 -168.0240036 0.468498E-05 0.226E-02 0.59 1.0 T 5 -168.0240096 -0.600662E-05 0.261E-03 0.59 3.8 T 6 -168.0240098 -0.210252E-06 0.184E-03 0.59 5.5 T 7 -168.0240099 -0.663701E-07 0.963E-04 0.59 10.4 T 8 -168.0240099 -0.152986E-07 0.446E-04 0.59 22.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8581158 Eh change -0.2742678E-03 Eh gradient norm : 0.0028471 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0678267 α lambda -0.7373816E-04 maximum displ.: 0.0526854 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -168.0259925 -0.168026E+03 0.115E-02 0.59 0.0 T 2 -168.0259917 0.787475E-06 0.125E-02 0.59 1.0 T 3 -168.0259931 -0.139663E-05 0.700E-03 0.59 1.4 T 4 -168.0259931 0.685896E-07 0.372E-03 0.59 2.7 T 5 -168.0259934 -0.294177E-06 0.943E-04 0.59 10.7 T 6 -168.0259934 -0.124780E-07 0.602E-04 0.59 16.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -165.8581721 Eh change -0.5626820E-04 Eh gradient norm : 0.0019479 Eh/α predicted -0.3705124E-04 ( -34.15%) displ. norm : 0.2599581 α lambda -0.1506414E-03 maximum displ.: 0.1818799 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -168.0318076 -0.168032E+03 0.493E-02 0.59 0.0 T 2 -168.0317930 0.145850E-04 0.697E-02 0.60 1.0 T 3 -168.0318182 -0.251740E-04 0.198E-02 0.59 1.0 T 4 -168.0318172 0.977718E-06 0.201E-02 0.59 1.0 T 5 -168.0318190 -0.178317E-05 0.362E-03 0.59 2.8 T 6 -168.0318191 -0.126525E-06 0.174E-03 0.59 5.8 T 7 -168.0318191 -0.152878E-07 0.635E-04 0.59 15.8 T 8 -168.0318191 -0.261781E-08 0.549E-04 0.59 18.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8582631 Eh change -0.9099941E-04 Eh gradient norm : 0.0064936 Eh/α predicted -0.7758398E-04 ( -14.74%) displ. norm : 0.1276367 α lambda -0.1261520E-03 maximum displ.: 0.0899310 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -168.0302242 -0.168030E+03 0.162E-02 0.59 0.0 T 2 -168.0302219 0.228577E-05 0.175E-02 0.60 1.0 T 3 -168.0302256 -0.367967E-05 0.974E-03 0.59 1.0 T 4 -168.0302254 0.226134E-06 0.746E-03 0.59 1.3 T 5 -168.0302261 -0.700149E-06 0.119E-03 0.59 8.4 T 6 -168.0302261 -0.267475E-07 0.592E-04 0.59 17.0 T 7 -168.0302261 -0.852253E-09 0.359E-04 0.59 28.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -165.8583690 Eh change -0.1058508E-03 Eh gradient norm : 0.0046825 Eh/α predicted -0.6411074E-04 ( -39.43%) displ. norm : 0.2281580 α lambda -0.1814186E-03 maximum displ.: 0.1615448 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -168.0261686 -0.168026E+03 0.270E-02 0.59 0.0 T 2 -168.0261624 0.617279E-05 0.298E-02 0.60 1.0 T 3 -168.0261735 -0.111562E-04 0.146E-02 0.59 1.0 T 4 -168.0261724 0.116788E-05 0.125E-02 0.59 1.0 T 5 -168.0261743 -0.196720E-05 0.192E-03 0.59 5.2 T 6 -168.0261744 -0.899615E-07 0.696E-04 0.59 14.4 T 7 -168.0261744 -0.503863E-08 0.420E-04 0.59 23.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -165.8585044 Eh change -0.1354912E-03 Eh gradient norm : 0.0022800 Eh/α predicted -0.9543915E-04 ( -29.56%) displ. norm : 0.2244114 α lambda -0.1051622E-03 maximum displ.: 0.1615009 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -168.0239812 -0.168024E+03 0.269E-02 0.59 0.0 T 2 -168.0239743 0.692999E-05 0.326E-02 0.60 1.0 T 3 -168.0239872 -0.128720E-04 0.119E-02 0.60 1.0 T 4 -168.0239857 0.151372E-05 0.112E-02 0.59 1.0 T 5 -168.0239875 -0.183817E-05 0.152E-03 0.60 6.6 T 6 -168.0239875 -0.453559E-07 0.808E-04 0.60 12.4 T 7 -168.0239875 -0.103020E-07 0.418E-04 0.60 24.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -165.8585924 Eh change -0.8791474E-04 Eh gradient norm : 0.0029646 Eh/α predicted -0.5523528E-04 ( -37.17%) displ. norm : 0.2033463 α lambda -0.9104895E-04 maximum displ.: 0.1462143 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -168.0235003 -0.168024E+03 0.258E-02 0.59 0.0 T 2 -168.0234925 0.779936E-05 0.323E-02 0.60 1.0 T 3 -168.0235067 -0.142077E-04 0.110E-02 0.60 1.0 T 4 -168.0235048 0.187076E-05 0.108E-02 0.59 1.0 T 5 -168.0235069 -0.211496E-05 0.134E-03 0.60 7.5 T 6 -168.0235070 -0.264044E-07 0.103E-03 0.60 9.8 T 7 -168.0235070 -0.261683E-07 0.405E-04 0.60 24.8 T 8 -168.0235070 -0.322257E-08 0.265E-04 0.60 38.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8586759 Eh change -0.8358439E-04 Eh gradient norm : 0.0029453 Eh/α predicted -0.4740870E-04 ( -43.28%) displ. norm : 0.2484603 α lambda -0.1185164E-03 maximum displ.: 0.1764597 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -168.0241631 -0.168024E+03 0.348E-02 0.59 0.0 T 2 -168.0241483 0.148312E-04 0.437E-02 0.60 1.0 T 3 -168.0241748 -0.265476E-04 0.152E-02 0.60 1.0 T 4 -168.0241711 0.370915E-05 0.152E-02 0.59 1.0 T 5 -168.0241753 -0.417038E-05 0.171E-03 0.60 5.9 T 6 -168.0241753 -0.267352E-07 0.146E-03 0.60 6.9 T 7 -168.0241754 -0.754453E-07 0.480E-04 0.60 20.9 T 8 -168.0241754 -0.215212E-08 0.337E-04 0.60 29.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8587838 Eh change -0.1078747E-03 Eh gradient norm : 0.0021430 Eh/α predicted -0.6291760E-04 ( -41.68%) displ. norm : 0.3310400 α lambda -0.1453043E-03 maximum displ.: 0.2328810 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -168.0251826 -0.168025E+03 0.481E-02 0.59 0.0 T 2 -168.0251558 0.268721E-04 0.580E-02 0.60 1.0 T 3 -168.0252032 -0.474543E-04 0.225E-02 0.60 1.0 T 4 -168.0251957 0.753883E-05 0.213E-02 0.59 1.0 T 5 -168.0252044 -0.869803E-05 0.231E-03 0.60 4.4 T 6 -168.0252044 -0.378561E-07 0.194E-03 0.60 5.2 T 7 -168.0252046 -0.148182E-06 0.653E-04 0.60 15.4 T 8 -168.0252046 -0.609245E-08 0.441E-04 0.60 22.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8589120 Eh change -0.1281805E-03 Eh gradient norm : 0.0015817 Eh/α predicted -0.8061423E-04 ( -37.11%) displ. norm : 0.5580422 α lambda -0.1383806E-03 maximum displ.: 0.3906220 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -168.0258626 -0.168026E+03 0.835E-02 0.59 0.0 T 2 -168.0257937 0.688814E-04 0.974E-02 0.61 1.0 T 3 -168.0259147 -0.121045E-03 0.402E-02 0.60 1.0 T 4 -168.0258950 0.197048E-04 0.353E-02 0.59 1.0 T 5 -168.0259187 -0.236958E-04 0.392E-03 0.60 2.6 T 6 -168.0259189 -0.154344E-06 0.315E-03 0.60 3.2 T 7 -168.0259192 -0.343679E-06 0.114E-03 0.60 8.8 T 8 -168.0259192 -0.236086E-07 0.691E-04 0.60 14.5 T 9 -168.0259192 -0.193736E-07 0.402E-04 0.60 25.0 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -165.8590803 Eh change -0.1683228E-03 Eh gradient norm : 0.0025486 Eh/α predicted -0.7876917E-04 ( -53.20%) displ. norm : 0.3003942 α lambda -0.9271601E-04 maximum displ.: 0.2111602 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -168.0261639 -0.168026E+03 0.447E-02 0.60 0.0 T 2 -168.0261492 0.146965E-04 0.494E-02 0.60 1.0 T 3 -168.0261751 -0.259445E-04 0.226E-02 0.60 1.0 T 4 -168.0261713 0.386021E-05 0.178E-02 0.60 1.0 T 5 -168.0261766 -0.532016E-05 0.212E-03 0.60 4.7 T 6 -168.0261767 -0.704207E-07 0.152E-03 0.60 6.6 T 7 -168.0261767 -0.622235E-07 0.659E-04 0.60 15.3 T 8 -168.0261767 -0.968700E-08 0.362E-04 0.60 27.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8591648 Eh change -0.8452733E-04 Eh gradient norm : 0.0024385 Eh/α predicted -0.5054172E-04 ( -40.21%) displ. norm : 0.3467547 α lambda -0.1067714E-03 maximum displ.: 0.2425026 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -168.0262451 -0.168026E+03 0.530E-02 0.60 0.0 T 2 -168.0262300 0.150596E-04 0.570E-02 0.60 1.0 T 3 -168.0262580 -0.280025E-04 0.268E-02 0.60 1.0 T 4 -168.0262547 0.331420E-05 0.196E-02 0.60 1.0 T 5 -168.0262600 -0.529318E-05 0.261E-03 0.60 3.8 T 6 -168.0262601 -0.134418E-06 0.173E-03 0.60 5.8 T 7 -168.0262602 -0.560360E-07 0.863E-04 0.60 11.7 T 8 -168.0262602 -0.107265E-07 0.465E-04 0.60 21.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8592604 Eh change -0.9554203E-04 Eh gradient norm : 0.0017744 Eh/α predicted -0.5980797E-04 ( -37.40%) displ. norm : 0.6084493 α lambda -0.1118331E-03 maximum displ.: 0.4249808 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -168.0253386 -0.168025E+03 0.927E-02 0.59 0.0 T 2 -168.0252935 0.451243E-04 0.985E-02 0.60 1.0 T 3 -168.0253801 -0.866470E-04 0.474E-02 0.59 1.0 T 4 -168.0253703 0.979714E-05 0.356E-02 0.59 1.0 T 5 -168.0253868 -0.164587E-04 0.512E-03 0.60 2.0 T 6 -168.0253873 -0.508288E-06 0.306E-03 0.59 3.3 T 7 -168.0253875 -0.168749E-06 0.169E-03 0.59 6.0 T 8 -168.0253875 -0.305912E-07 0.891E-04 0.59 11.3 T 9 -168.0253875 -0.103150E-07 0.440E-04 0.59 22.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.069 sec * total energy : -165.8593940 Eh change -0.1335606E-03 Eh gradient norm : 0.0016416 Eh/α predicted -0.6512102E-04 ( -51.24%) displ. norm : 0.4602908 α lambda -0.6190901E-04 maximum displ.: 0.3261582 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -168.0255891 -0.168026E+03 0.708E-02 0.59 0.0 T 2 -168.0255551 0.340532E-04 0.811E-02 0.60 1.0 T 3 -168.0256198 -0.647878E-04 0.328E-02 0.59 1.0 T 4 -168.0256135 0.637240E-05 0.272E-02 0.59 1.0 T 5 -168.0256225 -0.899012E-05 0.388E-03 0.59 2.6 T 6 -168.0256228 -0.296421E-06 0.251E-03 0.59 4.0 T 7 -168.0256229 -0.989579E-07 0.123E-03 0.59 8.2 T 8 -168.0256229 -0.157286E-07 0.700E-04 0.59 14.4 T 9 -168.0256229 -0.601935E-08 0.360E-04 0.59 27.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.069 sec * total energy : -165.8594674 Eh change -0.7342263E-04 Eh gradient norm : 0.0016237 Eh/α predicted -0.3387017E-04 ( -53.87%) displ. norm : 0.3185095 α lambda -0.3681920E-04 maximum displ.: 0.2290798 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -168.0263627 -0.168026E+03 0.451E-02 0.58 0.0 T 2 -168.0263422 0.204765E-04 0.522E-02 0.59 1.0 T 3 -168.0263799 -0.376784E-04 0.223E-02 0.58 1.0 T 4 -168.0263752 0.474612E-05 0.202E-02 0.58 1.0 T 5 -168.0263813 -0.611001E-05 0.310E-03 0.59 3.2 T 6 -168.0263815 -0.211071E-06 0.172E-03 0.58 5.8 T 7 -168.0263815 -0.435720E-07 0.842E-04 0.58 11.9 T 8 -168.0263815 -0.737663E-08 0.470E-04 0.58 21.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -165.8595123 Eh change -0.4488007E-04 Eh gradient norm : 0.0012843 Eh/α predicted -0.1924022E-04 ( -57.13%) displ. norm : 0.2747394 α lambda -0.3081840E-04 maximum displ.: 0.1992601 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -168.0269457 -0.168027E+03 0.451E-02 0.58 0.0 T 2 -168.0269220 0.236719E-04 0.589E-02 0.59 1.0 T 3 -168.0269641 -0.421490E-04 0.176E-02 0.58 1.0 T 4 -168.0269612 0.289593E-05 0.181E-02 0.58 1.0 T 5 -168.0269647 -0.345600E-05 0.244E-03 0.58 4.1 T 6 -168.0269648 -0.149441E-06 0.187E-03 0.58 5.4 T 7 -168.0269649 -0.343814E-07 0.619E-04 0.58 16.2 T 8 -168.0269649 -0.445397E-08 0.393E-04 0.58 25.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8595485 Eh change -0.3629008E-04 Eh gradient norm : 0.0011620 Eh/α predicted -0.1592699E-04 ( -56.11%) displ. norm : 0.2354818 α lambda -0.2414977E-04 maximum displ.: 0.1708435 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -168.0267488 -0.168027E+03 0.331E-02 0.57 0.0 T 2 -168.0267303 0.184514E-04 0.395E-02 0.58 1.0 T 3 -168.0267622 -0.318610E-04 0.167E-02 0.58 1.0 T 4 -168.0267577 0.445530E-05 0.158E-02 0.57 1.0 T 5 -168.0267630 -0.530068E-05 0.226E-03 0.58 4.4 T 6 -168.0267632 -0.129877E-06 0.144E-03 0.58 7.0 T 7 -168.0267632 -0.273270E-07 0.545E-04 0.58 18.4 T 8 -168.0267632 -0.297180E-08 0.332E-04 0.58 30.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.069 sec * total energy : -165.8595775 Eh change -0.2898683E-04 Eh gradient norm : 0.0006750 Eh/α predicted -0.1237316E-04 ( -57.31%) displ. norm : 0.1860875 α lambda -0.1668834E-04 maximum displ.: 0.1344745 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -168.0267769 -0.168027E+03 0.285E-02 0.57 0.0 T 2 -168.0267646 0.123041E-04 0.325E-02 0.58 1.0 T 3 -168.0267851 -0.204950E-04 0.144E-02 0.57 1.0 T 4 -168.0267836 0.153391E-05 0.141E-02 0.57 1.0 T 5 -168.0267860 -0.242780E-05 0.165E-03 0.57 6.1 T 6 -168.0267861 -0.770474E-07 0.122E-03 0.57 8.2 T 7 -168.0267861 -0.148252E-07 0.394E-04 0.57 25.5 T 8 -168.0267861 -0.568122E-09 0.247E-04 0.57 40.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -165.8595982 Eh change -0.2067720E-04 Eh gradient norm : 0.0007166 Eh/α predicted -0.8474128E-05 ( -59.02%) displ. norm : 0.1574160 α lambda -0.1355975E-04 maximum displ.: 0.1118009 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -168.0264700 -0.168026E+03 0.257E-02 0.57 0.0 T 2 -168.0264638 0.621477E-05 0.261E-02 0.57 1.0 T 3 -168.0264737 -0.989472E-05 0.135E-02 0.57 1.0 T 4 -168.0264739 -0.179359E-06 0.119E-02 0.57 1.0 T 5 -168.0264749 -0.102325E-05 0.132E-03 0.57 7.6 T 6 -168.0264749 -0.330448E-07 0.102E-03 0.57 9.8 T 7 -168.0264749 -0.980697E-08 0.323E-04 0.57 31.1 T 8 -168.0264749 0.211031E-09 0.187E-04 0.57 53.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596145 Eh change -0.1633798E-04 Eh gradient norm : 0.0008489 Eh/α predicted -0.6855433E-05 ( -58.04%) displ. norm : 0.1521905 α lambda -0.1214917E-04 maximum displ.: 0.1046336 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -168.0261655 -0.168026E+03 0.252E-02 0.57 0.0 T 2 -168.0261618 0.371175E-05 0.216E-02 0.57 1.0 T 3 -168.0261660 -0.419580E-05 0.153E-02 0.57 1.0 T 4 -168.0261679 -0.193060E-05 0.112E-02 0.57 1.0 T 5 -168.0261687 -0.763053E-06 0.116E-03 0.57 8.7 T 6 -168.0261687 -0.350756E-07 0.781E-04 0.57 12.9 T 7 -168.0261687 -0.656243E-08 0.363E-04 0.57 27.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596284 Eh change -0.1384255E-04 Eh gradient norm : 0.0007501 Eh/α predicted -0.6140704E-05 ( -55.64%) displ. norm : 0.1334732 α lambda -0.9295135E-05 maximum displ.: 0.0892474 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -168.0262700 -0.168026E+03 0.228E-02 0.57 0.0 T 2 -168.0262692 0.725627E-06 0.203E-02 0.57 1.0 T 3 -168.0262705 -0.129234E-05 0.127E-02 0.57 1.0 T 4 -168.0262708 -0.230317E-06 0.613E-03 0.57 1.6 T 5 -168.0262711 -0.292714E-06 0.980E-04 0.57 10.3 T 6 -168.0262711 -0.107213E-07 0.618E-04 0.57 16.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596391 Eh change -0.1066514E-04 Eh gradient norm : 0.0006862 Eh/α predicted -0.4687859E-05 ( -56.05%) displ. norm : 0.1175770 α lambda -0.7134367E-05 maximum displ.: 0.0781801 α in ANC's #1, #11, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -168.0259893 -0.168026E+03 0.189E-02 0.57 0.0 T 2 -168.0259891 0.279074E-06 0.166E-02 0.57 1.0 T 3 -168.0259896 -0.556659E-06 0.108E-02 0.57 1.0 T 4 -168.0259897 -0.103328E-06 0.463E-03 0.57 2.2 T 5 -168.0259899 -0.179429E-06 0.713E-04 0.57 14.1 T 6 -168.0259899 -0.762984E-08 0.393E-04 0.57 25.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596472 Eh change -0.8183821E-05 Eh gradient norm : 0.0005617 Eh/α predicted -0.3592332E-05 ( -56.10%) displ. norm : 0.1136681 α lambda -0.6471297E-05 maximum displ.: 0.0733031 α in ANC's #1, #11, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -168.0262347 -0.168026E+03 0.171E-02 0.57 0.0 T 2 -168.0262344 0.327406E-06 0.155E-02 0.57 1.0 T 3 -168.0262350 -0.614340E-06 0.100E-02 0.57 1.0 T 4 -168.0262351 -0.752927E-07 0.448E-03 0.57 2.2 T 5 -168.0262353 -0.187461E-06 0.616E-04 0.57 16.3 T 6 -168.0262353 -0.915671E-08 0.322E-04 0.57 31.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596543 Eh change -0.7023211E-05 Eh gradient norm : 0.0005721 Eh/α predicted -0.3255765E-05 ( -53.64%) displ. norm : 0.0990234 α lambda -0.4840163E-05 maximum displ.: 0.0634103 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -168.0263906 -0.168026E+03 0.145E-02 0.57 0.0 T 2 -168.0263902 0.353113E-06 0.143E-02 0.57 1.0 T 3 -168.0263908 -0.615328E-06 0.806E-03 0.57 1.2 T 4 -168.0263909 -0.202453E-07 0.406E-03 0.57 2.5 T 5 -168.0263910 -0.131631E-06 0.632E-04 0.57 15.9 T 6 -168.0263910 -0.624874E-08 0.345E-04 0.57 29.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596594 Eh change -0.5155531E-05 Eh gradient norm : 0.0004274 Eh/α predicted -0.2431945E-05 ( -52.83%) displ. norm : 0.0761214 α lambda -0.3491043E-05 maximum displ.: 0.0483975 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -168.0264328 -0.168026E+03 0.110E-02 0.57 0.0 T 2 -168.0264325 0.256683E-06 0.984E-03 0.57 1.0 T 3 -168.0264329 -0.400658E-06 0.704E-03 0.57 1.4 T 4 -168.0264330 -0.628140E-07 0.327E-03 0.57 3.1 T 5 -168.0264331 -0.141554E-06 0.641E-04 0.57 15.7 T 6 -168.0264331 -0.616583E-08 0.283E-04 0.57 35.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.069 sec * total energy : -165.8596633 Eh change -0.3878829E-05 Eh gradient norm : 0.0003533 Eh/α predicted -0.1753434E-05 ( -54.79%) displ. norm : 0.0671652 α lambda -0.3281382E-05 maximum displ.: 0.0405966 α in ANC's #1, #17, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 91 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0387038 Eh -24.2870 kcal/mol total RMSD : 2.4779532 a0 1.3113 Å total power (kW/mol): -1.1166686 (step) -4.8657 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 20.884 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.753 sec ( 3.604%) ANC generation ... 0 min, 0.042 sec ( 0.202%) coordinate transformation ... 0 min, 0.007 sec ( 0.033%) single point calculation ... 0 min, 19.959 sec ( 95.568%) optimization log ... 0 min, 0.048 sec ( 0.230%) hessian update ... 0 min, 0.009 sec ( 0.041%) rational function ... 0 min, 0.035 sec ( 0.167%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -1.67289260360052 3.27908814281203 6.16688722831012 Mo -1.79052520208845 1.67214421799996 5.03399691469981 N -2.93277917352196 0.86455874442240 6.36063437118517 C -2.22870296677075 0.29772492823560 7.50526288974881 C -0.96775422989192 1.10870801996618 7.80954231318397 N -0.22798769516369 1.35258269485933 6.55380363547137 C 0.58518990511529 2.57890750266557 6.65255217761199 C -0.35279767974656 3.79398039281442 6.47042970782749 C 0.64680786953488 0.20397231942886 6.24608506666597 C 0.51997126195212 -0.02509816820209 4.73934887233914 N -0.90029004567553 -0.00049515141003 4.47556349193088 H 0.02320016657069 4.43016367031418 5.65965968890412 H -0.37194358452807 4.40117458078235 7.38402174267427 H 1.32773961592878 2.55587869837680 5.85217447962783 H 1.10343563459740 2.60876552459955 7.61802610689558 H 0.98395340065854 -0.97280659588472 4.45318395854316 H 1.01374711022124 0.78736558172929 4.18643782219705 H 0.27213128413538 -0.68638380661687 6.75715728982319 H 1.67564523211180 0.38853123133741 6.56443283390107 H -2.85493654690269 0.27562718068882 8.40536727519499 H -1.96141200310306 -0.74657206466620 7.27391448480140 H -1.25688174763094 2.06735505799161 8.24562934850121 H -0.33359503384991 0.58116994245225 8.53102995697770 C -2.70930251455121 3.90295842004756 6.94123980862757 C -3.26094698518003 5.18087765455972 6.27535281788318 O -4.33175114989638 4.82398837417464 5.39235059365879 C -4.03147244987398 4.31808245345018 4.21980547606327 O -2.93515667691300 4.30039246298335 3.71078159373670 C -5.27762258850302 3.79525182165532 3.54836261273786 N -5.62321286292359 2.56679618991334 3.86598070786577 C -6.72713516799297 2.07675135025361 3.27733581402817 N -7.50270045907165 2.69097910280792 2.43882775312298 C -7.17681712208992 3.95688536371810 2.09733266100345 C -7.98533774917414 4.67166375957166 1.19321121900831 C -7.65299686751737 5.95592410126830 0.85932996978624 C -6.51336300911737 6.57592876235390 1.40281619172297 C -5.70374289254363 5.90613006321784 2.27705634069844 C -6.02033889711289 4.58312101608276 2.64403913513205 C -1.38138518346201 -1.30460196481368 4.08262690433284 C -2.89285863893788 -1.38274668273393 3.91999610756195 O -3.38805376242092 -0.72015149913489 2.75143998707986 C -3.59268941898453 0.58608514038731 2.74968233155444 O -3.12402886269778 1.37039012267238 3.58159829737896 C -4.47858856237977 0.98483172746081 1.62852231058667 N -5.43946967522380 0.12253082582944 1.34712606661358 C -6.30128930558447 0.45176738857733 0.38214746222140 N -6.31696181863283 1.55482081789636 -0.30895887377991 C -5.32874106026592 2.44315289964093 -0.07869357085219 C -5.28073409250038 3.63741837816525 -0.82529021576127 C -4.25350260487881 4.51974765412083 -0.63088030113185 C -3.23368224757885 4.24503355367943 0.29595471693453 C -3.25667513551246 3.09984158218431 1.04598921976401 C -4.31773504171046 2.18935880528054 0.89636473975346 C -4.34128769434635 0.56348987424508 6.41689146537511 C -5.15790910427906 1.28293684488607 7.52734005712310 O -5.81905392635151 2.45188317181693 7.04028705819744 C -6.97525523558821 2.26702694673052 6.42258687991101 O -7.47396724638235 1.17266739781440 6.25491035330247 C -7.58510307543931 3.55845394581003 5.97639011523760 N -6.93886986496969 4.64379695721284 6.34479978092244 C -7.36715202314624 5.81452470381642 5.87158823865649 N -8.34695806793295 6.00303246827855 5.03516141600714 C -9.07523845856793 4.92484264817859 4.68341304773924 C -10.17829236471190 5.09775760180961 3.82283922768751 C -10.95189024032363 4.02336650424084 3.48478331175533 C -10.65775524220177 2.74409892566331 3.98770231355069 C -9.58650139984429 2.53962150848888 4.81336167941939 C -8.75584875741748 3.61988179755929 5.17429540842304 H -2.35951513451901 4.17923272441107 7.94892355944173 H -3.56504065369461 3.22966238030785 7.03373694212763 H -2.47653527443394 5.69891007541774 5.71619738579439 H -3.72080229490203 5.84243121985798 7.00919997875320 H -6.99552560039708 1.06439916285028 3.54953829497050 H -8.85112751788811 4.17538671675090 0.78617554466710 H -8.27160972893591 6.50867890696910 0.16915039556326 H -6.28231058031218 7.59158006219988 1.12170552827365 H -4.82486170516950 6.37078302685066 2.69768504706814 H -1.09983713319552 -2.07262831472329 4.82413921618169 H -0.92645059834962 -1.58762957547410 3.11932782895200 H -3.39424678579160 -0.98301792244655 4.80294703908525 H -3.18954995473397 -2.42305208620916 3.76538420979844 H -7.07623654948808 -0.27484173172584 0.17583559727849 H -6.05819777124286 3.81054413716661 -1.55151308798795 H -4.21063673277867 5.43109002632289 -1.20726390840648 H -2.42423785604234 4.94902742760171 0.40826688700401 H -2.48135560575131 2.88114439286917 1.76332063556082 H -4.80479679492760 0.84472750290326 5.46272612958770 H -4.49514731425717 -0.51662792701659 6.58276685718135 H -5.91665541853575 0.59705322102089 7.91794183813132 H -4.52439507868628 1.63665926697862 8.34217225440057 H -6.81925407435389 6.68848265528796 6.19845070043576 H -10.38957812356880 6.09415979984199 3.46895289523022 H -11.80265439622955 4.15096158142957 2.83307417447716 H -11.28963856818275 1.91238249413217 3.71690903339299 H -9.36740332496259 1.55774608706713 5.19950192611748 N -0.76912791184916 2.52868917007870 3.84025899964564 N -0.20424822683583 3.37184316272559 3.07750349490095 H -0.45517258201449 4.36251502181793 3.14808205100343 H 0.21148882900948 3.07407574761286 2.18932966375440 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9697 N1-C8=1.4491 N1-C24=1.4363 Mo2-N1=1.9697 Mo2-N3=1.9279 Mo2-C4=2.8615 Mo2-N6=2.2031 Mo2-N11=1.9754 Mo2-O43=1.9947 Mo2-N96=1.7894 N3-Mo2=1.9279 N3-C4=1.4585 N3-C54=1.4414 C4-Mo2=2.8615 C4-N3=1.4585 C4-C5=1.5298 C4-H20=1.0967 C4-H21=1.1025 C5-C4=1.5298 C5-N6=1.4777 C5-H22=1.0921 C5-H23=1.0959 N6-Mo2=2.2031 N6-C5=1.4777 N6-C7=1.4747 N6-C9=1.4762 C7-N6=1.4747 C7-C8=1.5458 C7-H14=1.0920 C7-H15=1.0962 C8-N1=1.4491 C8-C7=1.5458 C8-H12=1.0970 C8-H13=1.0971 C9-N6=1.4762 C9-C10=1.5293 C9-H18=1.0928 C9-H19=1.0927 C10-C9=1.5293 C10-N11=1.4448 C10-H16=1.0933 C10-H17=1.0998 N11-Mo2=1.9754 N11-C10=1.4448 N11-C39=1.4445 H12-C8=1.0970 H13-C8=1.0971 H14-C7=1.0920 H15-C7=1.0962 H16-C10=1.0933 H17-C10=1.0998 H18-C9=1.0928 H19-C9=1.0927 H20-C4=1.0967 H21-C4=1.1025 H22-C5=1.0921 H23-C5=1.0959 C24-N1=1.4363 C24-C25=1.5430 C24-H69=1.1019 C24-H70=1.0928 C25-C24=1.5430 C25-O26=1.4331 C25-H71=1.0938 C25-H72=1.0898 O26-C25=1.4331 O26-C27=1.3119 C27-O26=1.3119 C27-O28=1.2089 C27-C29=1.5090 O28-C27=1.2089 C29-C27=1.5090 C29-N30=1.3151 C29-C38=1.4107 N30-C29=1.3151 N30-C31=1.3436 C31-N30=1.3436 C31-N32=1.2969 C31-H73=1.0821 N32-C31=1.2969 N32-C33=1.3511 C33-N32=1.3511 C33-C34=1.4079 C33-C38=1.4243 C34-C33=1.4079 C34-C35=1.3679 C34-H74=1.0778 C35-C34=1.3679 C35-C36=1.4066 C35-H75=1.0792 C36-C35=1.4066 C36-C37=1.3669 C36-H76=1.0789 C37-C36=1.3669 C37-C38=1.4090 C37-H77=1.0795 C38-C29=1.4107 C38-C33=1.4243 C38-C37=1.4090 C39-N11=1.4445 C39-C40=1.5222 C39-H78=1.1041 C39-H79=1.1023 C40-C39=1.5222 C40-O41=1.4317 C40-H80=1.0912 C40-H81=1.0928 O41-C40=1.4317 O41-C42=1.3222 C42-O41=1.3222 C42-O43=1.2357 C42-C44=1.4835 O43-Mo2=1.9947 O43-C42=1.2357 C44-C42=1.4835 C44-N45=1.3214 C44-C53=1.4187 N45-C44=1.3214 N45-C46=1.3350 C46-N45=1.3350 C46-N47=1.3018 C46-H82=1.0822 N47-C46=1.3018 N47-C48=1.3486 C48-N47=1.3486 C48-C49=1.4092 C48-C53=1.4273 C49-C48=1.4092 C49-C50=1.3680 C49-H83=1.0779 C50-C49=1.3680 C50-C51=1.4052 C50-H84=1.0792 C51-C50=1.4052 C51-C52=1.3691 C51-H85=1.0786 C52-C51=1.3691 C52-C53=1.4061 C52-H86=1.0787 C53-C44=1.4187 C53-C48=1.4273 C53-C52=1.4061 C54-N3=1.4414 C54-C55=1.5549 C54-H87=1.0974 C54-H88=1.1036 C55-C54=1.5549 C55-O56=1.4286 C55-H89=1.0949 C55-H90=1.0911 O56-C55=1.4286 O56-C57=1.3238 C57-O56=1.3238 C57-O58=1.2143 C57-C59=1.4963 O58-C57=1.2143 C59-C57=1.4963 C59-N60=1.3158 C59-C68=1.4205 N60-C59=1.3158 N60-C61=1.3334 C61-N60=1.3334 C61-N62=1.3020 C61-H91=1.0821 N62-C61=1.3020 N62-C63=1.3478 C63-N62=1.3478 C63-C64=1.4097 C63-C68=1.4303 C64-C63=1.4097 C64-C65=1.3664 C64-H92=1.0783 C65-C64=1.3664 C65-C66=1.4057 C65-H93=1.0793 C66-C65=1.4057 C66-C67=1.3679 C66-H94=1.0791 C67-C66=1.3679 C67-C68=1.4097 C67-H95=1.0776 C68-C59=1.4205 C68-C63=1.4303 C68-C67=1.4097 H69-C24=1.1019 H70-C24=1.0928 H71-C25=1.0938 H72-C25=1.0898 H73-C31=1.0821 H74-C34=1.0778 H75-C35=1.0792 H76-C36=1.0789 H77-C37=1.0795 H78-C39=1.1041 H79-C39=1.1023 H80-C40=1.0912 H81-C40=1.0928 H82-C46=1.0822 H83-C49=1.0779 H84-C50=1.0792 H85-C51=1.0786 H86-C52=1.0787 H87-C54=1.0974 H88-C54=1.1036 H89-C55=1.0949 H90-C55=1.0911 H91-C61=1.0821 H92-C64=1.0783 H93-C65=1.0793 H94-C66=1.0791 H95-C67=1.0776 N96-Mo2=1.7894 N96-N97=1.2696 N97-N96=1.2696 N97-H98=1.0244 N97-H99=1.0249 H98-N97=1.0244 H99-N97=1.0249 C H Rav=1.0896 sigma=0.0088 Rmin=1.0776 Rmax=1.1041 39 C C Rav=1.4374 sigma=0.0607 Rmin=1.3664 Rmax=1.5549 30 N H Rav=1.0246 sigma=0.0002 Rmin=1.0244 Rmax=1.0249 2 N C Rav=1.3817 sigma=0.0666 Rmin=1.2969 Rmax=1.4777 21 N N Rav=1.2696 sigma=0.0000 Rmin=1.2696 Rmax=1.2696 1 O C Rav=1.3233 sigma=0.0867 Rmin=1.2089 Rmax=1.4331 9 Mo C Rav=2.8615 sigma=0.0000 Rmin=2.8615 Rmax=2.8615 1 Mo N Rav=1.9731 sigma=0.1332 Rmin=1.7894 Rmax=2.2031 5 Mo O Rav=1.9947 sigma=0.0000 Rmin=1.9947 Rmax=1.9947 1 selected bond angles (degree) -------------------- C8-N1-Mo2=117.70 C24-N1-Mo2=128.42 C24-N1-C8=112.96 N3-Mo2-N1= 88.93 C4-Mo2-N1= 84.51 C4-Mo2-N3= 27.60 N6-Mo2-N1= 71.29 N6-Mo2-N3= 83.38 N6-Mo2-C4= 56.16 N11-Mo2-N1=145.74 N11-Mo2-N3= 96.13 N11-Mo2-C4= 84.63 N11-Mo2-N6= 75.67 O43-Mo2-N1=125.60 O43-Mo2-N3= 92.38 O43-Mo2-C4=116.99 O43-Mo2-N6=162.66 O43-Mo2-N11= 88.13 N96-Mo2-N1= 87.66 N96-Mo2-N3=176.16 N96-Mo2-C4=153.31 N96-Mo2-N6= 97.17 N96-Mo2-N11= 87.68 N96-Mo2-O43= 88.18 C4-N3-Mo2=114.63 C54-N3-Mo2=133.89 C54-N3-C4=111.09 N3-C4-Mo2= 37.77 C5-C4-Mo2= 77.93 C5-C4-N3=110.36 H20-C4-Mo2=143.70 H20-C4-N3=112.10 H20-C4-C5=108.55 H21-C4-Mo2=103.69 H21-C4-N3=108.69 H21-C4-C5=110.12 H21-C4-H20=106.95 N6-C5-C4=109.34 H22-C5-C4=109.06 H22-C5-N6=109.09 H23-C5-C4=110.65 H23-C5-N6=110.44 H23-C5-H22=108.23 C5-N6-Mo2=104.78 C7-N6-Mo2=108.46 C7-N6-C5=110.88 C9-N6-Mo2=112.91 C9-N6-C5=110.21 C9-N6-C7=109.52 C8-C7-N6=108.13 H14-C7-N6=107.96 H14-C7-C8=110.05 H15-C7-N6=110.02 H15-C7-C8=111.67 H15-C7-H14=108.94 C7-C8-N1=107.35 H12-C8-N1=111.31 H12-C8-C7=109.57 H13-C8-N1=110.80 H13-C8-C7=110.34 H13-C8-H12=107.49 C10-C9-N6=105.83 H18-C9-N6=109.47 H18-C9-C10=108.08 H19-C9-N6=111.46 H19-C9-C10=112.98 H19-C9-H18=108.92 N11-C10-C9=105.00 H16-C10-C9=110.64 H16-C10-N11=112.59 H17-C10-C9=110.33 H17-C10-N11=109.69 H17-C10-H16=108.56 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=128.67 N3-Mo2-N1-C24=320.56 C4-Mo2-N1-C8=101.37 C4-Mo2-N1-C24=293.26 N6-Mo2-N1-C8= 45.29 N6-Mo2-N1-C24=237.18 N11-Mo2-N1-C8= 29.32 N11-Mo2-N1-C24=221.21 O43-Mo2-N1-C8=220.83 O43-Mo2-N1-C24= 52.72 N96-Mo2-N1-C8=306.91 N96-Mo2-N1-C24=138.80 C4-N3-Mo2-N1=279.84 C4-N3-Mo2-N6=351.13 C4-N3-Mo2-N11= 65.88 C4-N3-Mo2-O43=154.25 C4-N3-Mo2-N96=252.64 C54-N3-Mo2-N1=107.72 C54-N3-Mo2-C4=187.87 C54-N3-Mo2-N6=179.00 C54-N3-Mo2-N11=253.75 C54-N3-Mo2-O43=342.13 C54-N3-Mo2-N96= 80.51 Mo2-C4-N3-C54=173.93 C5-C4-N3-Mo2= 32.52 C5-C4-N3-C54=206.44 H20-C4-N3-Mo2=153.64 H20-C4-N3-C54=327.57 H21-C4-N3-Mo2=271.65 H21-C4-N3-C54= 85.58 N6-C5-C4-Mo2=332.79 N6-C5-C4-N3=313.11 N6-C5-C4-H20=189.89 N6-C5-C4-H21= 73.12 H22-C5-C4-Mo2= 91.99 H22-C5-C4-N3= 72.31 H22-C5-C4-H20=309.09 H22-C5-C4-H21=192.32 H23-C5-C4-Mo2=210.93 H23-C5-C4-N3=191.26 H23-C5-C4-H20= 68.04 H23-C5-C4-H21=311.26 C5-N6-Mo2-N1= 74.65 C5-N6-Mo2-N3=343.54 C5-N6-Mo2-C4=338.60 C5-N6-Mo2-N11=245.45 C5-N6-Mo2-O43=266.90 C5-N6-Mo2-N96=159.71 C7-N6-Mo2-N1=316.19 C7-N6-Mo2-N3=225.07 C7-N6-Mo2-C4=220.14 C7-N6-Mo2-N11=126.98 C7-N6-Mo2-O43=148.43 C7-N6-Mo2-N96= 41.24 C9-N6-Mo2-N1=194.61 C9-N6-Mo2-N3=103.49 C9-N6-Mo2-C4= 98.56 C9-N6-Mo2-N11= 5.41 C9-N6-Mo2-O43= 26.85 C9-N6-Mo2-N96=279.67 Mo2-N6-C5-C4= 36.92 Mo2-N6-C5-H22=277.74 Mo2-N6-C5-H23=158.91 C7-N6-C5-C4=153.74 C7-N6-C5-H22= 34.56 C7-N6-C5-H23=275.72 C9-N6-C5-C4=275.17 C9-N6-C5-H22=155.99 C9-N6-C5-H23= 37.16 C8-C7-N6-Mo2= 36.54 C8-C7-N6-C5=282.01 C8-C7-N6-C9=160.18 H14-C7-N6-Mo2=277.51 H14-C7-N6-C5=162.98 H14-C7-N6-C9= 41.14 H15-C7-N6-Mo2=158.74 H15-C7-N6-C5= 44.21 H15-C7-N6-C9=282.37 C7-C8-N1-Mo2=323.10 C7-C8-N1-C24=133.01 H12-C8-N1-Mo2= 83.01 H12-C8-N1-C24=252.91 H13-C8-N1-Mo2=202.56 H13-C8-N1-C24= 12.46 N1-C8-C7-N6=355.71 N1-C8-C7-H14=113.41 N1-C8-C7-H15=234.53 H12-C8-C7-N6=234.70 H12-C8-C7-H14=352.40 H12-C8-C7-H15=113.52 H13-C8-C7-N6=116.54 H13-C8-C7-H14=234.24 H13-C8-C7-H15=355.37 C10-C9-N6-Mo2= 21.77 C10-C9-N6-C5=138.56 C10-C9-N6-C7=260.79 H18-C9-N6-Mo2=265.52 H18-C9-N6-C5= 22.31 H18-C9-N6-C7=144.54 H19-C9-N6-Mo2=144.96 H19-C9-N6-C5=261.75 H19-C9-N6-C7= 23.99 N11-C10-C9-N6=312.54 N11-C10-C9-H18= 69.73 N11-C10-C9-H19=190.32 H16-C10-C9-N6=190.81 H16-C10-C9-H18=308.00 H16-C10-C9-H19= 68.59 H17-C10-C9-N6= 70.66 H17-C10-C9-H18=187.85 H17-C10-C9-H19=308.44 CMA Distance (Angstroems) --------------------------- R(CMA): 5.6983 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 279 : : # atomic orbitals 278 : : # shells 158 : : # electrons 298 : : 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 -168.0264331 -0.168026E+03 0.207E-04 0.57 0.0 T 2 -168.0264331 0.504940E-09 0.356E-04 0.57 28.2 T 3 -168.0264331 -0.851486E-09 0.657E-05 0.57 153.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8029289 -21.8488 ... ... ... ... 143 2.0000 -0.4109969 -11.1838 144 2.0000 -0.4030261 -10.9669 145 2.0000 -0.4012677 -10.9191 146 2.0000 -0.3838186 -10.4442 147 2.0000 -0.3777058 -10.2779 148 2.0000 -0.3691972 -10.0464 149 2.0000 -0.3661090 -9.9623 (HOMO) 150 0.0000 -0.3452811 -9.3956 (LUMO) 151 0.0000 -0.3438642 -9.3570 152 -0.3333031 -9.0696 153 -0.2997976 -8.1579 154 -0.2971070 -8.0847 ... ... ... 278 1.7317873 47.1243 ------------------------------------------------------------- HL-Gap 0.0208278 Eh 0.5668 eV Fermi-level -0.3557734 Eh -9.6811 eV SCC (total) 0 d, 0 h, 0 min, 0.143 sec SCC setup ... 0 min, 0.003 sec ( 2.070%) Dispersion ... 0 min, 0.003 sec ( 2.351%) classical contributions ... 0 min, 0.000 sec ( 0.217%) integral evaluation ... 0 min, 0.017 sec ( 11.520%) iterations ... 0 min, 0.049 sec ( 34.439%) molecular gradient ... 0 min, 0.069 sec ( 48.065%) printout ... 0 min, 0.002 sec ( 1.299%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.859663295677 Eh :: :: total w/o Gsasa/hb -165.821046682982 Eh :: :: gradient norm 0.000352388598 Eh/a0 :: :: HOMO-LUMO gap 0.566754589059 eV :: ::.................................................:: :: SCC energy -168.026433145241 Eh :: :: -> isotropic ES 0.299374736046 Eh :: :: -> anisotropic ES -0.003175728716 Eh :: :: -> anisotropic XC 0.100602281459 Eh :: :: -> dispersion -0.177293935100 Eh :: :: -> Gsolv -0.098020619864 Eh :: :: -> Gelec -0.059404007169 Eh :: :: -> Gsasa -0.043140492567 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.154313412154 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00035 estimated CPU time 44.46 min estimated wall time 5.56 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -6.42 16.21 20.49 23.91 34.03 38.19 eigval : 40.77 45.34 46.25 50.38 57.24 58.88 eigval : 62.13 68.89 74.11 76.82 82.11 85.89 eigval : 94.47 96.04 110.50 119.84 125.06 132.34 eigval : 136.22 142.55 147.28 152.40 163.38 168.74 eigval : 169.74 173.20 180.27 190.54 197.17 211.30 eigval : 216.07 220.00 228.86 238.10 245.11 255.65 eigval : 267.26 271.68 280.68 285.24 287.79 303.31 eigval : 317.57 322.88 333.07 345.72 348.29 358.92 eigval : 363.00 368.30 375.68 381.43 390.37 401.38 eigval : 406.76 408.01 415.81 417.48 420.19 427.31 eigval : 432.17 437.06 443.40 450.17 458.24 468.48 eigval : 475.68 493.13 495.61 497.98 503.48 511.99 eigval : 515.31 517.58 519.06 531.83 539.03 542.96 eigval : 552.83 565.70 570.99 578.16 580.35 588.92 eigval : 612.42 614.73 629.13 637.49 640.29 647.09 eigval : 658.35 669.59 698.27 705.91 757.69 761.85 eigval : 763.84 764.56 771.81 773.30 773.77 777.25 eigval : 778.49 804.31 804.72 805.64 805.97 843.60 eigval : 850.28 865.54 867.96 876.28 877.45 878.50 eigval : 881.92 891.66 895.71 896.59 896.87 898.05 eigval : 901.32 906.15 917.43 918.64 921.64 931.44 eigval : 931.72 933.51 934.25 936.99 944.18 972.29 eigval : 976.64 984.94 986.99 993.59 1003.46 1015.28 eigval : 1024.82 1027.94 1032.03 1037.20 1042.44 1053.10 eigval : 1061.11 1061.79 1065.69 1067.18 1079.22 1087.73 eigval : 1095.82 1104.84 1108.65 1116.85 1133.69 1135.30 eigval : 1135.42 1138.25 1139.25 1146.55 1148.86 1150.87 eigval : 1157.51 1164.04 1173.91 1175.50 1180.13 1189.46 eigval : 1190.57 1201.30 1202.63 1203.78 1206.26 1212.50 eigval : 1217.59 1218.73 1223.78 1224.57 1227.97 1231.99 eigval : 1233.51 1239.92 1240.44 1241.84 1244.50 1250.24 eigval : 1251.47 1285.85 1291.58 1293.03 1294.83 1303.04 eigval : 1303.54 1309.11 1310.09 1314.31 1319.22 1320.47 eigval : 1322.58 1327.01 1329.04 1330.90 1334.87 1337.84 eigval : 1339.76 1342.64 1343.35 1345.96 1352.56 1383.39 eigval : 1389.96 1394.25 1403.11 1410.26 1416.57 1426.81 eigval : 1432.59 1433.28 1439.58 1441.82 1446.71 1450.61 eigval : 1455.26 1460.32 1468.65 1471.04 1474.33 1474.42 eigval : 1479.28 1480.08 1482.56 1494.29 1526.78 1534.76 eigval : 1535.60 1536.12 1545.55 1556.69 1566.09 1596.39 eigval : 1598.43 1599.99 1700.00 1729.51 2808.24 2820.32 eigval : 2830.06 2831.68 2853.51 2864.17 2880.63 2907.06 eigval : 2916.10 2924.51 2925.06 2929.57 2941.50 2953.60 eigval : 2954.27 2959.69 2970.06 2974.19 2976.14 2984.01 eigval : 2986.23 2988.93 2999.84 3005.38 3060.48 3060.53 eigval : 3062.41 3088.36 3092.69 3094.94 3096.80 3101.09 eigval : 3101.91 3107.08 3111.02 3112.66 3117.91 3120.33 eigval : 3123.89 3158.83 3174.17 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8029289 -21.8488 ... ... ... ... 137 2.0000 -0.4378678 -11.9150 138 2.0000 -0.4370042 -11.8915 139 2.0000 -0.4358868 -11.8611 140 2.0000 -0.4352990 -11.8451 141 2.0000 -0.4337154 -11.8020 142 2.0000 -0.4214753 -11.4689 143 2.0000 -0.4109968 -11.1838 144 2.0000 -0.4030261 -10.9669 145 2.0000 -0.4012676 -10.9190 146 2.0000 -0.3838186 -10.4442 147 2.0000 -0.3777057 -10.2779 148 2.0000 -0.3691973 -10.0464 149 2.0000 -0.3661089 -9.9623 (HOMO) 150 0.0000 -0.3452811 -9.3956 (LUMO) 151 0.0000 -0.3438641 -9.3570 152 -0.3333030 -9.0696 153 -0.2997977 -8.1579 154 -0.2971069 -8.0847 155 -0.2887318 -7.8568 156 -0.2871652 -7.8142 157 -0.2838218 -7.7232 158 -0.2781455 -7.5687 159 -0.2703927 -7.3578 160 -0.2592716 -7.0551 ... ... ... 278 1.7317874 47.1243 ------------------------------------------------------------- HL-Gap 0.0208279 Eh 0.5668 eV Fermi-level -0.3557734 Eh -9.6811 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.289 27.444 7.780 2 42 Mo 5.869 0.622 356.470 38.832 3 7 N 2.672 -0.321 28.266 7.896 4 6 C 3.937 0.005 20.421 6.422 5 6 C 3.864 -0.021 20.902 6.502 6 7 N 3.542 -0.101 23.214 7.156 7 6 C 3.826 -0.029 21.063 6.530 8 6 C 3.864 -0.008 20.671 6.465 9 6 C 3.803 -0.023 20.986 6.522 10 6 C 3.923 -0.007 20.642 6.457 11 7 N 2.680 -0.276 27.137 7.737 12 1 H 0.924 0.068 2.111 2.272 13 1 H 0.924 0.068 2.110 2.272 14 1 H 0.924 0.100 1.783 2.088 15 1 H 0.924 0.093 1.849 2.126 16 1 H 0.924 0.079 1.994 2.208 17 1 H 0.923 0.074 2.045 2.236 18 1 H 0.924 0.093 1.848 2.126 19 1 H 0.924 0.096 1.822 2.111 20 1 H 0.924 0.051 2.306 2.375 21 1 H 0.923 0.058 2.223 2.332 22 1 H 0.924 0.092 1.858 2.132 23 1 H 0.924 0.089 1.886 2.148 24 6 C 3.787 0.012 20.396 6.433 25 6 C 3.699 0.058 19.759 6.357 26 8 O 1.705 -0.236 17.918 5.715 27 6 C 2.723 0.364 20.822 7.470 28 8 O 0.858 -0.378 21.251 6.181 29 6 C 2.970 0.101 25.769 8.327 30 7 N 1.838 -0.289 28.351 7.891 31 6 C 2.903 0.176 24.227 8.071 32 7 N 1.837 -0.278 28.072 7.852 33 6 C 2.991 0.111 25.548 8.291 34 6 C 2.916 -0.041 29.010 8.832 35 6 C 2.917 -0.013 28.344 8.730 36 6 C 2.917 -0.018 28.455 8.747 37 6 C 2.913 -0.033 28.834 8.805 38 6 C 2.980 -0.017 28.431 8.746 39 6 C 3.770 0.013 20.391 6.435 40 6 C 3.692 0.059 19.755 6.360 41 8 O 1.705 -0.219 17.643 5.671 42 6 C 2.750 0.335 21.313 7.559 43 8 O 1.647 -0.296 18.948 5.876 44 6 C 2.964 0.092 25.956 8.357 45 7 N 1.842 -0.262 27.652 7.793 46 6 C 2.899 0.158 24.574 8.128 47 7 N 1.837 -0.252 27.421 7.760 48 6 C 2.990 0.105 25.674 8.312 49 6 C 2.917 -0.043 29.071 8.842 50 6 C 2.916 -0.020 28.512 8.756 51 6 C 2.917 -0.023 28.584 8.767 52 6 C 2.912 -0.037 28.909 8.817 53 6 C 2.978 -0.014 28.352 8.734 54 6 C 3.777 0.030 20.096 6.387 55 6 C 3.702 0.064 19.650 6.338 56 8 O 1.704 -0.237 17.925 5.716 57 6 C 2.731 0.353 21.014 7.505 58 8 O 0.856 -0.457 22.860 6.410 59 6 C 2.964 0.090 25.998 8.363 60 7 N 1.841 -0.252 27.409 7.759 61 6 C 2.901 0.152 24.703 8.149 62 7 N 1.838 -0.257 27.543 7.778 63 6 C 2.992 0.102 25.723 8.320 64 6 C 2.918 -0.042 29.037 8.836 65 6 C 2.916 -0.014 28.373 8.735 66 6 C 2.916 -0.017 28.446 8.746 67 6 C 2.912 -0.036 28.901 8.815 68 6 C 2.975 -0.007 28.194 8.710 69 1 H 0.923 0.055 2.257 2.349 70 1 H 0.924 0.078 1.995 2.209 71 1 H 0.924 0.083 1.945 2.181 72 1 H 0.925 0.087 1.905 2.158 73 1 H 0.925 0.043 2.406 2.425 74 1 H 0.926 0.074 2.038 2.232 75 1 H 0.926 0.082 1.955 2.186 76 1 H 0.926 0.081 1.974 2.197 77 1 H 0.926 0.054 2.265 2.354 78 1 H 0.923 0.062 2.171 2.304 79 1 H 0.923 0.070 2.086 2.259 80 1 H 0.924 0.079 1.987 2.204 81 1 H 0.924 0.098 1.807 2.102 82 1 H 0.925 0.053 2.279 2.361 83 1 H 0.926 0.072 2.062 2.245 84 1 H 0.926 0.074 2.045 2.236 85 1 H 0.926 0.073 2.057 2.243 86 1 H 0.926 0.073 2.057 2.243 87 1 H 0.924 0.051 2.310 2.377 88 1 H 0.923 0.037 2.486 2.466 89 1 H 0.924 0.061 2.190 2.314 90 1 H 0.924 0.087 1.907 2.160 91 1 H 0.925 0.054 2.271 2.357 92 1 H 0.926 0.074 2.040 2.233 93 1 H 0.926 0.075 2.029 2.228 94 1 H 0.926 0.070 2.089 2.260 95 1 H 0.926 0.063 2.163 2.300 96 7 N 1.837 -0.285 28.239 7.875 97 7 N 2.731 -0.023 21.702 6.919 98 1 H 0.859 0.180 1.213 1.726 99 1 H 0.859 0.167 1.290 1.780 Mol. C6AA /au·bohr⁶ : 128317.269010 Mol. C8AA /au·bohr⁸ : 3421792.070980 Mol. α(0) /au : 563.391256 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 3.263 -- 24 C 1.026 8 C 1.007 2 Mo 0.972 2 42 Mo 6.991 -- 96 N 1.478 11 N 0.997 1 N 0.972 3 N 0.935 43 O 0.609 6 N 0.541 97 N 0.225 42 C 0.108 3 7 N 3.238 -- 54 C 1.036 4 C 1.004 2 Mo 0.935 96 N 0.117 4 6 C 3.985 -- 3 N 1.004 5 C 0.989 20 H 0.960 21 H 0.942 5 6 C 3.958 -- 4 C 0.989 23 H 0.962 6 N 0.956 22 H 0.948 6 7 N 3.544 -- 7 C 0.958 9 C 0.957 5 C 0.956 2 Mo 0.541 7 6 C 3.952 -- 8 C 0.970 15 H 0.963 6 N 0.958 14 H 0.950 8 6 C 3.982 -- 1 N 1.007 7 C 0.970 13 H 0.962 12 H 0.948 9 6 C 3.952 -- 10 C 0.975 19 H 0.958 6 N 0.957 18 H 0.954 10 6 C 3.983 -- 11 N 1.010 9 C 0.975 16 H 0.962 17 H 0.930 11 7 N 3.274 -- 10 C 1.010 39 C 1.007 2 Mo 0.997 12 1 H 0.994 -- 8 C 0.948 13 1 H 0.994 -- 8 C 0.962 14 1 H 0.989 -- 7 C 0.950 15 1 H 0.991 -- 7 C 0.963 16 1 H 0.992 -- 10 C 0.962 17 1 H 0.993 -- 10 C 0.930 18 1 H 0.991 -- 9 C 0.954 19 1 H 0.990 -- 9 C 0.958 20 1 H 0.995 -- 4 C 0.960 21 1 H 0.995 -- 4 C 0.942 22 1 H 0.991 -- 5 C 0.948 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.982 -- 1 N 1.026 25 C 0.965 69 H 0.950 70 H 0.928 25 6 C 3.890 -- 72 H 0.968 24 C 0.965 71 H 0.963 26 O 0.909 26 8 O 2.364 -- 27 C 1.199 25 C 0.909 28 O 0.191 27 6 C 3.923 -- 28 O 1.687 26 O 1.199 29 C 0.924 28 8 O 2.084 -- 27 C 1.687 26 O 0.191 29 6 C 3.971 -- 30 N 1.488 38 C 1.269 27 C 0.924 30 7 N 3.063 -- 29 C 1.488 31 C 1.297 31 6 C 3.965 -- 32 N 1.551 30 N 1.297 73 H 0.954 32 7 N 3.060 -- 31 C 1.551 33 C 1.272 33 6 C 3.975 -- 32 N 1.272 34 C 1.272 38 C 1.224 34 6 C 3.986 -- 35 C 1.557 33 C 1.272 74 H 0.964 37 C 0.116 35 6 C 3.983 -- 34 C 1.557 36 C 1.313 75 H 0.965 36 6 C 3.985 -- 37 C 1.562 35 C 1.313 76 H 0.965 37 6 C 3.989 -- 36 C 1.562 38 C 1.270 77 H 0.965 34 C 0.116 38 6 C 3.987 -- 37 C 1.270 29 C 1.269 33 C 1.224 39 6 C 3.982 -- 11 N 1.007 40 C 0.988 79 H 0.949 78 H 0.949 40 6 C 3.902 -- 39 C 0.988 81 H 0.963 80 H 0.934 41 O 0.914 41 8 O 2.352 -- 42 C 1.166 40 C 0.914 43 O 0.139 42 6 C 3.917 -- 43 O 1.473 41 O 1.166 44 C 0.992 2 Mo 0.108 43 8 O 2.404 -- 42 C 1.473 2 Mo 0.609 41 O 0.139 44 6 C 3.974 -- 45 N 1.449 53 C 1.241 42 C 0.992 45 7 N 3.017 -- 44 C 1.449 46 C 1.335 46 6 C 3.962 -- 47 N 1.524 45 N 1.335 82 H 0.954 47 7 N 3.035 -- 46 C 1.524 48 C 1.284 48 6 C 3.971 -- 47 N 1.284 49 C 1.271 53 C 1.222 49 6 C 3.980 -- 50 C 1.553 48 C 1.271 83 H 0.964 52 C 0.115 50 6 C 3.981 -- 49 C 1.553 51 C 1.320 84 H 0.966 51 6 C 3.983 -- 52 C 1.548 50 C 1.320 85 H 0.966 52 6 C 3.987 -- 51 C 1.548 53 C 1.285 86 H 0.946 49 C 0.115 53 6 C 3.987 -- 52 C 1.285 44 C 1.241 48 C 1.222 54 6 C 3.987 -- 3 N 1.036 55 C 0.957 88 H 0.952 87 H 0.940 55 6 C 3.900 -- 89 H 0.969 90 H 0.959 54 C 0.957 56 O 0.931 56 8 O 2.352 -- 57 C 1.174 55 C 0.931 58 O 0.178 57 6 C 3.918 -- 58 O 1.678 56 O 1.174 59 C 0.973 58 8 O 1.992 -- 57 C 1.678 56 O 0.178 59 6 C 3.974 -- 60 N 1.477 68 C 1.257 57 C 0.973 60 7 N 3.064 -- 59 C 1.477 61 C 1.335 61 6 C 3.966 -- 62 N 1.523 60 N 1.335 91 H 0.954 62 7 N 3.062 -- 61 C 1.523 63 C 1.293 63 6 C 3.977 -- 62 N 1.293 64 C 1.266 68 C 1.215 64 6 C 3.986 -- 65 C 1.560 63 C 1.266 92 H 0.964 67 C 0.116 65 6 C 3.985 -- 64 C 1.560 66 C 1.313 93 H 0.966 66 6 C 3.984 -- 67 C 1.556 65 C 1.313 94 H 0.967 67 6 C 3.987 -- 66 C 1.556 68 C 1.280 95 H 0.961 64 C 0.116 68 6 C 3.987 -- 67 C 1.280 59 C 1.257 63 C 1.215 69 1 H 0.995 -- 24 C 0.950 70 1 H 0.993 -- 24 C 0.928 71 1 H 0.993 -- 25 C 0.963 72 1 H 0.991 -- 25 C 0.968 73 1 H 0.997 -- 31 C 0.954 74 1 H 0.994 -- 34 C 0.964 75 1 H 0.993 -- 35 C 0.965 76 1 H 0.993 -- 36 C 0.965 77 1 H 0.997 -- 37 C 0.965 78 1 H 0.993 -- 39 C 0.949 79 1 H 0.991 -- 39 C 0.949 80 1 H 0.992 -- 40 C 0.934 81 1 H 0.989 -- 40 C 0.963 82 1 H 0.996 -- 46 C 0.954 83 1 H 0.994 -- 49 C 0.964 84 1 H 0.994 -- 50 C 0.966 85 1 H 0.994 -- 51 C 0.966 86 1 H 0.994 -- 52 C 0.946 87 1 H 0.997 -- 54 C 0.940 88 1 H 0.995 -- 54 C 0.952 89 1 H 0.996 -- 55 C 0.969 90 1 H 0.991 -- 55 C 0.959 91 1 H 0.996 -- 61 C 0.954 92 1 H 0.994 -- 64 C 0.964 93 1 H 0.993 -- 65 C 0.966 94 1 H 0.995 -- 66 C 0.967 95 1 H 0.996 -- 67 C 0.961 96 7 N 3.208 -- 2 Mo 1.478 97 N 1.366 3 N 0.117 97 7 N 3.518 -- 96 N 1.366 99 H 0.923 98 H 0.911 2 Mo 0.225 98 1 H 0.960 -- 97 N 0.911 99 1 H 0.965 -- 97 N 0.923 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.200 5.184 9.195 full: -1.902 5.153 9.533 27.964 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -58.976 -48.493 -12.546 21.873 34.779 71.522 q+dip: -58.425 -46.897 -15.902 2.775 31.137 74.327 full: -57.631 -50.414 -20.296 -4.783 35.499 77.927 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 869.7809274 center of mass at/Å : -4.3812663 2.5991826 4.1076036 moments of inertia/u·Å² : 0.6093141E+04 0.1141038E+05 0.1290165E+05 rotational constants/cm⁻¹ : 0.2766657E-02 0.1477395E-02 0.1306626E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9696567 2 42 Mo 3 7 N 1.9279279 3 7 N 4 6 C 1.4584919 4 6 C 5 6 C 1.5297947 5 6 C 6 7 N 1.4777041 6 7 N 7 6 C 1.4747481 1 7 N 8 6 C 1.4491042 7 6 C 8 6 C 1.5457658 6 7 N 9 6 C 1.4762331 9 6 C 10 6 C 1.5293185 2 42 Mo 11 7 N 1.9753708 10 6 C 11 7 N 1.4447597 8 6 C 12 1 H 1.0970195 8 6 C 13 1 H 1.0971335 7 6 C 14 1 H 1.0920234 7 6 C 15 1 H 1.0961799 10 6 C 16 1 H 1.0933075 10 6 C 17 1 H 1.0998285 9 6 C 18 1 H 1.0928456 9 6 C 19 1 H 1.0926636 4 6 C 20 1 H 1.0967429 4 6 C 21 1 H 1.1025076 5 6 C 22 1 H 1.0921406 5 6 C 23 1 H 1.0959010 1 7 N 24 6 C 1.4363084 24 6 C 25 6 C 1.5429825 25 6 C 26 8 O 1.4330683 26 8 O 27 6 C 1.3118576 27 6 C 28 8 O 1.2088535 29 6 C 30 7 N 1.3150732 30 7 N 31 6 C 1.3436114 31 6 C 32 7 N 1.2968706 32 7 N 33 6 C 1.3510506 33 6 C 34 6 C 1.4078529 34 6 C 35 6 C 1.3679372 35 6 C 36 6 C 1.4066090 36 6 C 37 6 C 1.3668984 29 6 C 38 6 C 1.4107327 33 6 C 38 6 C 1.4242547 37 6 C 38 6 C 1.4089935 11 7 N 39 6 C 1.4444884 39 6 C 40 6 C 1.5222049 40 6 C 41 8 O 1.4317033 41 8 O 42 6 C 1.3221699 2 42 Mo 43 8 O 1.9946804 (max) 42 6 C 43 8 O 1.2356624 44 6 C 45 7 N 1.3213779 45 7 N 46 6 C 1.3350333 46 6 C 47 7 N 1.3017683 47 7 N 48 6 C 1.3486054 48 6 C 49 6 C 1.4092486 49 6 C 50 6 C 1.3680296 50 6 C 51 6 C 1.4051779 51 6 C 52 6 C 1.3691404 44 6 C 53 6 C 1.4187369 48 6 C 53 6 C 1.4273345 52 6 C 53 6 C 1.4061347 3 7 N 54 6 C 1.4414243 55 6 C 56 8 O 1.4285549 56 8 O 57 6 C 1.3238305 57 6 C 58 8 O 1.2142702 59 6 C 60 7 N 1.3157936 60 7 N 61 6 C 1.3334011 61 6 C 62 7 N 1.3019851 62 7 N 63 6 C 1.3478178 63 6 C 64 6 C 1.4096862 64 6 C 65 6 C 1.3664011 65 6 C 66 6 C 1.4056916 66 6 C 67 6 C 1.3678851 59 6 C 68 6 C 1.4204841 63 6 C 68 6 C 1.4303491 67 6 C 68 6 C 1.4096878 24 6 C 69 1 H 1.1018645 24 6 C 70 1 H 1.0927814 25 6 C 71 1 H 1.0937616 25 6 C 72 1 H 1.0897944 31 6 C 73 1 H 1.0821205 34 6 C 74 1 H 1.0777574 35 6 C 75 1 H 1.0791514 36 6 C 76 1 H 1.0788680 37 6 C 77 1 H 1.0794736 39 6 C 78 1 H 1.1040718 39 6 C 79 1 H 1.1022774 40 6 C 80 1 H 1.0912267 40 6 C 81 1 H 1.0927791 46 6 C 82 1 H 1.0821593 49 6 C 83 1 H 1.0778786 50 6 C 84 1 H 1.0791667 51 6 C 85 1 H 1.0786203 52 6 C 86 1 H 1.0786628 54 6 C 87 1 H 1.0974366 54 6 C 88 1 H 1.1035588 55 6 C 89 1 H 1.0948526 55 6 C 90 1 H 1.0910597 61 6 C 91 1 H 1.0820508 64 6 C 92 1 H 1.0782832 65 6 C 93 1 H 1.0792614 66 6 C 94 1 H 1.0790542 67 6 C 95 1 H 1.0775842 2 42 Mo 96 7 N 1.7893944 96 7 N 97 7 N 1.2695645 97 7 N 98 1 H 1.0243902 (min) 97 7 N 99 1 H 1.0248686 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0895859 1.1040718 1.0775842 6 C 6 C 26 1.4260512 1.5457658 1.3664011 1 H 7 N 2 1.0246294 1.0248686 1.0243902 6 C 7 N 21 1.3816977 1.4777041 1.2968706 7 N 7 N 1 1.2695645 1.2695645 1.2695645 6 C 8 O 9 1.3233301 1.4330683 1.2088535 7 N 42 Mo 4 1.9155875 1.9753708 1.7893944 8 O 42 Mo 1 1.9946804 1.9946804 1.9946804 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -6.42 16.21 20.49 23.91 34.03 38.19 eigval : 40.77 45.34 46.25 50.38 57.24 58.88 eigval : 62.13 68.89 74.11 76.82 82.11 85.89 eigval : 94.47 96.04 110.50 119.84 125.06 132.34 eigval : 136.22 142.55 147.28 152.40 163.38 168.74 eigval : 169.74 173.20 180.27 190.54 197.17 211.30 eigval : 216.07 220.00 228.86 238.10 245.11 255.65 eigval : 267.26 271.68 280.68 285.24 287.79 303.31 eigval : 317.57 322.88 333.07 345.72 348.29 358.92 eigval : 363.00 368.30 375.68 381.43 390.37 401.38 eigval : 406.76 408.01 415.81 417.48 420.19 427.31 eigval : 432.17 437.06 443.40 450.17 458.24 468.48 eigval : 475.68 493.13 495.61 497.98 503.48 511.99 eigval : 515.31 517.58 519.06 531.83 539.03 542.96 eigval : 552.83 565.70 570.99 578.16 580.35 588.92 eigval : 612.42 614.73 629.13 637.49 640.29 647.09 eigval : 658.35 669.59 698.27 705.91 757.69 761.85 eigval : 763.84 764.56 771.81 773.30 773.77 777.25 eigval : 778.49 804.31 804.72 805.64 805.97 843.60 eigval : 850.28 865.54 867.96 876.28 877.45 878.50 eigval : 881.92 891.66 895.71 896.59 896.87 898.05 eigval : 901.32 906.15 917.43 918.64 921.64 931.44 eigval : 931.72 933.51 934.25 936.99 944.18 972.29 eigval : 976.64 984.94 986.99 993.59 1003.46 1015.28 eigval : 1024.82 1027.94 1032.03 1037.20 1042.44 1053.10 eigval : 1061.11 1061.79 1065.69 1067.18 1079.22 1087.73 eigval : 1095.82 1104.84 1108.65 1116.85 1133.69 1135.30 eigval : 1135.42 1138.25 1139.25 1146.55 1148.86 1150.87 eigval : 1157.51 1164.04 1173.91 1175.50 1180.13 1189.46 eigval : 1190.57 1201.30 1202.63 1203.78 1206.26 1212.50 eigval : 1217.59 1218.73 1223.78 1224.57 1227.97 1231.99 eigval : 1233.51 1239.92 1240.44 1241.84 1244.50 1250.24 eigval : 1251.47 1285.85 1291.58 1293.03 1294.83 1303.04 eigval : 1303.54 1309.11 1310.09 1314.31 1319.22 1320.47 eigval : 1322.58 1327.01 1329.04 1330.90 1334.87 1337.84 eigval : 1339.76 1342.64 1343.35 1345.96 1352.56 1383.39 eigval : 1389.96 1394.25 1403.11 1410.26 1416.57 1426.81 eigval : 1432.59 1433.28 1439.58 1441.82 1446.71 1450.61 eigval : 1455.26 1460.32 1468.65 1471.04 1474.33 1474.42 eigval : 1479.28 1480.08 1482.56 1494.29 1526.78 1534.76 eigval : 1535.60 1536.12 1545.55 1556.69 1566.09 1596.39 eigval : 1598.43 1599.99 1700.00 1729.51 2808.24 2820.32 eigval : 2830.06 2831.68 2853.51 2864.17 2880.63 2907.06 eigval : 2916.10 2924.51 2925.06 2929.57 2941.50 2953.60 eigval : 2954.27 2959.69 2970.06 2974.19 2976.14 2984.01 eigval : 2986.23 2988.93 2999.84 3005.38 3060.48 3060.53 eigval : 3062.41 3088.36 3092.69 3094.94 3096.80 3101.09 eigval : 3101.91 3107.08 3111.02 3112.66 3117.91 3120.33 eigval : 3123.89 3158.83 3174.17 reduced masses (amu) 1: 14.85 2: 14.64 3: 20.59 4: 15.00 5: 23.24 6: 22.98 7: 13.50 8: 12.79 9: 11.89 10: 11.29 11: 12.45 12: 11.93 13: 15.11 14: 12.36 15: 12.01 16: 12.64 17: 13.77 18: 14.03 19: 13.30 20: 14.78 21: 13.57 22: 17.52 23: 13.52 24: 18.16 25: 12.74 26: 14.69 27: 15.92 28: 14.48 29: 13.21 30: 12.50 31: 16.89 32: 17.37 33: 12.64 34: 12.83 35: 13.79 36: 14.76 37: 12.11 38: 11.76 39: 14.63 40: 11.90 41: 26.20 42: 12.41 43: 15.86 44: 10.77 45: 15.19 46: 13.36 47: 12.41 48: 18.00 49: 16.60 50: 14.42 51: 16.43 52: 17.07 53: 13.73 54: 14.55 55: 16.88 56: 14.65 57: 15.45 58: 12.45 59: 12.43 60: 10.93 61: 14.40 62: 12.83 63: 17.04 64: 11.48 65: 9.51 66: 5.91 67: 10.48 68: 16.11 69: 10.09 70: 12.14 71: 10.33 72: 10.06 73: 11.26 74: 11.97 75: 12.82 76: 11.71 77: 11.00 78: 12.15 79: 19.01 80: 9.86 81: 11.13 82: 11.68 83: 10.06 84: 11.58 85: 11.00 86: 11.62 87: 11.54 88: 10.11 89: 12.88 90: 12.18 91: 12.39 92: 11.39 93: 10.27 94: 10.21 95: 10.48 96: 32.54 97: 11.01 98: 11.68 99: 10.65 100: 12.09 101: 11.66 102: 12.07 103: 11.33 104: 11.46 105: 12.25 106: 10.60 107: 12.04 108: 11.31 109: 11.38 110: 10.42 111: 5.46 112: 11.20 113: 8.13 114: 7.92 115: 7.29 116: 11.35 117: 10.51 118: 11.39 119: 7.42 120: 5.99 121: 7.40 122: 8.76 123: 10.07 124: 10.96 125: 3.93 126: 3.75 127: 3.91 128: 10.13 129: 6.10 130: 4.98 131: 10.58 132: 7.34 133: 4.88 134: 9.00 135: 3.93 136: 3.91 137: 3.88 138: 3.55 139: 3.53 140: 8.87 141: 3.60 142: 8.76 143: 9.39 144: 8.36 145: 9.10 146: 10.25 147: 9.94 148: 8.67 149: 9.49 150: 8.82 151: 9.92 152: 10.30 153: 8.34 154: 9.41 155: 9.19 156: 8.32 157: 6.34 158: 9.13 159: 6.31 160: 6.31 161: 8.44 162: 8.97 163: 10.89 164: 8.96 165: 7.87 166: 8.94 167: 9.70 168: 6.49 169: 5.87 170: 5.29 171: 5.76 172: 9.52 173: 9.15 174: 8.27 175: 8.54 176: 8.89 177: 3.39 178: 3.66 179: 3.83 180: 3.73 181: 5.81 182: 4.86 183: 7.36 184: 8.97 185: 7.06 186: 4.50 187: 5.60 188: 5.41 189: 5.39 190: 4.50 191: 5.45 192: 4.78 193: 4.52 194: 4.74 195: 5.80 196: 5.19 197: 5.26 198: 4.64 199: 4.74 200: 2.98 201: 4.29 202: 4.08 203: 11.45 204: 11.33 205: 11.51 206: 3.42 207: 3.88 208: 3.44 209: 3.42 210: 9.49 211: 3.97 212: 3.97 213: 8.76 214: 3.70 215: 9.34 216: 9.39 217: 8.77 218: 9.12 219: 4.36 220: 3.87 221: 2.83 222: 11.17 223: 10.96 224: 11.23 225: 2.01 226: 2.05 227: 1.95 228: 10.31 229: 9.97 230: 2.29 231: 9.93 232: 2.73 233: 1.96 234: 9.82 235: 3.25 236: 1.88 237: 7.55 238: 1.95 239: 6.56 240: 1.97 241: 11.21 242: 11.19 243: 1.87 244: 2.95 245: 11.82 246: 11.87 247: 11.92 248: 12.23 249: 12.37 250: 12.49 251: 12.94 252: 11.47 253: 11.48 254: 11.51 255: 13.37 256: 13.42 257: 1.88 258: 1.71 259: 1.72 260: 1.77 261: 1.53 262: 1.73 263: 1.95 264: 1.49 265: 1.63 266: 1.71 267: 1.74 268: 1.76 269: 1.73 270: 1.69 271: 1.67 272: 1.81 273: 1.69 274: 1.77 275: 1.73 276: 1.71 277: 1.72 278: 1.75 279: 1.81 280: 1.73 281: 1.79 282: 1.79 283: 1.79 284: 1.80 285: 1.78 286: 1.78 287: 1.81 288: 1.84 289: 1.81 290: 1.89 291: 1.89 292: 1.88 293: 1.88 294: 1.87 295: 1.86 296: 1.68 297: 1.80 IR intensities (km·mol⁻¹) 1: 1.53 2: 0.63 3: 4.69 4: 0.90 5: 5.32 6: 2.39 7: 6.12 8: 1.05 9: 1.63 10: 4.45 11: 9.26 12: 2.25 13: 3.92 14: 1.50 15: 0.94 16: 0.17 17: 2.68 18: 1.35 19: 0.85 20: 5.32 21: 1.46 22: 7.41 23: 0.56 24: 25.31 25: 5.27 26: 8.45 27: 0.94 28: 3.56 29: 1.23 30: 1.36 31: 8.87 32: 10.68 33: 1.59 34: 1.18 35: 10.13 36: 3.52 37: 2.94 38: 0.09 39: 4.82 40: 4.45 41: 11.64 42: 2.23 43: 12.58 44: 1.82 45: 2.57 46: 5.42 47: 0.03 48: 27.05 49: 31.20 50: 7.55 51: 3.11 52: 13.15 53: 6.39 54: 9.80 55: 27.64 56: 14.63 57: 17.25 58: 9.61 59: 15.33 60: 5.79 61: 34.79 62: 25.47 63: 24.14 64: 7.74 65: 30.80 66: 70.18 67: 1.84 68: 21.12 69: 4.27 70: 49.61 71: 2.11 72: 7.26 73: 15.35 74: 27.44 75: 22.88 76: 18.70 77: 35.65 78: 21.22 79:210.25 80:332.54 81:168.70 82: 18.87 83:201.86 84: 7.23 85: 16.59 86: 0.66 87: 14.05 88: 8.92 89: 39.43 90: 54.29 91: 5.32 92: 2.13 93: 21.47 94: 10.50 95: 3.96 96:157.69 97: 34.38 98: 21.96 99: 7.28 100: 48.96 101: 21.57 102: 45.57 103: 19.51 104: 1.45 105: 37.73 106: 8.93 107: 17.41 108: 46.04 109: 19.46 110: 10.81 111: 52.00 112: 21.11 113: 18.31 114: 20.62 115: 43.28 116: 2.66 117: 53.96 118: 2.27 119: 40.03 120: 16.76 121: 3.58 122: 31.84 123: 14.09 124: 17.96 125: 0.26 126: 0.77 127: 0.63 128: 30.79 129: 5.39 130: 6.71 131: 65.87 132: 17.85 133: 2.28 134: 30.09 135: 1.35 136: 1.12 137: 0.96 138: 0.13 139: 1.44 140: 66.11 141: 0.13 142: 47.07 143: 20.90 144: 2.08 145: 32.98 146: 92.33 147: 60.13 148: 7.93 149: 35.54 150: 16.63 151: 15.91 152: 38.80 153: 29.97 154: 3.56 155: 28.88 156: 35.31 157: 3.34 158: 41.34 159: 1.72 160: 1.12 161: 21.56 162: 51.35 163: 71.70 164: 66.89 165: 16.74 166: 51.46 167: 94.14 168: 23.64 169: 3.05 170: 8.01 171: 89.95 172:233.86 173:117.44 174: 96.51 175: 29.19 176: 16.91 177: 34.84 178: 28.23 179: 10.51 180: 2.24 181:111.22 182: 5.06 183: 47.32 184: 73.28 185: 24.10 186: 0.94 187: 47.64 188: 37.91 189: 52.26 190: 19.63 191: 69.49 192: 1.85 193: 41.35 194: 6.31 195: 45.83 196: 49.14 197: 29.40 198:185.50 199: 60.57 200: 38.82 201: 25.77 202: 7.02 203: 6.60 204: 4.48 205: 6.27 206: 5.63 207: 19.31 208: 12.21 209: 1.63 210:195.27 211: 4.84 212: 2.28 213: 10.24 214: 9.15 215: 9.34 216: 12.18 217: 10.54 218: 23.19 219: 18.58 220: 9.59 221: 42.63 222:105.29 223: 47.41 224: 54.20 225: 3.27 226: 6.34 227: 11.07 228:144.06 229: 4.87 230: 4.34 231: 1.11 232: 9.69 233: 20.83 234:434.69 235: 36.82 236: 5.95 237:187.51 238: 8.38 239: 36.50 240: 14.87 241: 29.11 242: 77.56 243: 3.03 244: 1.86 245:104.94 246: 41.59 247: 12.59 248:294.00 249:121.23 250:380.97 251:161.54 252: 2.54 253: 1.19 254: 0.18 255:495.42 256:353.90 257: 29.37 258:101.89 259: 84.64 260: 77.64 261:103.38 262: 10.73 263: 14.20 264: 82.95 265: 60.03 266: 26.31 267: 55.38 268: 88.63 269: 36.83 270: 34.89 271: 15.98 272: 48.56 273: 5.87 274: 9.59 275: 12.11 276: 10.55 277: 11.65 278: 8.65 279: 15.84 280: 3.87 281: 6.20 282: 50.48 283: 24.41 284: 2.03 285: 3.62 286: 2.94 287: 3.16 288: 11.83 289: 16.87 290: 16.11 291: 7.52 292: 10.77 293: 11.86 294: 12.88 295: 12.76 296:163.18 297: 80.10 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 6.4231530875570728 ................................................... : SETUP : :.................................................: : # frequencies 291 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.42 -2.65074 ( 0.03%) -1.66440 ( 99.97%) -1.66467 2 16.21 -2.10250 ( 1.09%) -1.39026 ( 98.91%) -1.39804 3 20.49 -1.96375 ( 2.74%) -1.32085 ( 97.26%) -1.33847 4 23.91 -1.87231 ( 4.97%) -1.27509 ( 95.03%) -1.30476 5 34.03 -1.66359 ( 17.66%) -1.17056 ( 82.34%) -1.25762 6 38.19 -1.59531 ( 25.40%) -1.13634 ( 74.60%) -1.25291 7 40.77 -1.55667 ( 30.66%) -1.11696 ( 69.34%) -1.25179 8 45.34 -1.49399 ( 40.34%) -1.08551 ( 59.66%) -1.25030 9 46.25 -1.48232 ( 42.26%) -1.07965 ( 57.74%) -1.24982 10 50.38 -1.43187 ( 50.75%) -1.05431 ( 49.25%) -1.24593 11 57.24 -1.35658 ( 63.21%) -1.01646 ( 36.79%) -1.23145 12 58.88 -1.34004 ( 65.78%) -1.00813 ( 34.22%) -1.22647 13 62.13 -1.30837 ( 70.45%) -0.99219 ( 29.55%) -1.21495 14 68.89 -1.24770 ( 78.28%) -0.96160 ( 21.72%) -1.18556 15 74.11 -1.20489 ( 82.83%) -0.93998 ( 17.17%) -1.15941 16 76.82 -1.18384 ( 84.78%) -0.92934 ( 15.22%) -1.14511 17 82.11 -1.14481 ( 87.91%) -0.90959 ( 12.09%) -1.11638 18 85.89 -1.11855 ( 89.70%) -0.89627 ( 10.30%) -1.09565 19 94.47 -1.06300 ( 92.72%) -0.86806 ( 7.28%) -1.04881 20 96.04 -1.05340 ( 93.16%) -0.86318 ( 6.84%) -1.04038 21 110.50 -0.97199 ( 95.98%) -0.82162 ( 4.02%) -0.96594 22 119.84 -0.92514 ( 97.06%) -0.79759 ( 2.94%) -0.92139 23 125.06 -0.90059 ( 97.51%) -0.78495 ( 2.49%) -0.89771 24 132.34 -0.86814 ( 98.00%) -0.76820 ( 2.00%) -0.86615 25 136.22 -0.85160 ( 98.22%) -0.75964 ( 1.78%) -0.84996 26 142.55 -0.82568 ( 98.51%) -0.74618 ( 1.49%) -0.82449 27 147.28 -0.80711 ( 98.69%) -0.73651 ( 1.31%) -0.80618 28 152.40 -0.78773 ( 98.85%) -0.72639 ( 1.15%) -0.78703 29 163.38 -0.74846 ( 99.13%) -0.70579 ( 0.87%) -0.74809 30 168.74 -0.73030 ( 99.24%) -0.69621 ( 0.76%) -0.73004 31 169.74 -0.72698 ( 99.25%) -0.69446 ( 0.75%) -0.72674 32 173.20 -0.71571 ( 99.31%) -0.68849 ( 0.69%) -0.71552 33 180.27 -0.69338 ( 99.41%) -0.67664 ( 0.59%) -0.69329 34 190.54 -0.66266 ( 99.53%) -0.66023 ( 0.47%) -0.66265 35 197.17 -0.64380 ( 99.59%) -0.65009 ( 0.41%) -0.64382 36 211.30 -0.60597 ( 99.69%) -0.62959 ( 0.31%) -0.60604 37 216.07 -0.59385 ( 99.71%) -0.62298 ( 0.29%) -0.59393 38 220.00 -0.58411 ( 99.73%) -0.61764 ( 0.27%) -0.58420 39 228.86 -0.56288 ( 99.77%) -0.60594 ( 0.23%) -0.56297 40 238.10 -0.54175 ( 99.81%) -0.59421 ( 0.19%) -0.54185 41 245.11 -0.52637 ( 99.83%) -0.58561 ( 0.17%) -0.52647 42 255.65 -0.50425 ( 99.85%) -0.57314 ( 0.15%) -0.50435 43 267.26 -0.48117 ( 99.88%) -0.55999 ( 0.12%) -0.48127 44 271.68 -0.47271 ( 99.89%) -0.55513 ( 0.11%) -0.47281 45 280.68 -0.45602 ( 99.90%) -0.54547 ( 0.10%) -0.45611 46 285.24 -0.44784 ( 99.91%) -0.54070 ( 0.09%) -0.44792 47 287.79 -0.44333 ( 99.91%) -0.53806 ( 0.09%) -0.44341 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.310E+24 30789.557 188.197 193.412 ROT 0.723E+08 888.752 2.981 38.944 INT 0.225E+32 31678.309 191.178 232.356 TR 0.248E+29 1481.254 4.968 46.145 TOT 33159.5634 196.1457 278.5006 1165.2467 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.528431E-01 0.808542E+00 0.132325E+00 0.676218E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.183445445603 Eh :: ::.................................................:: :: total energy -165.859663295800 Eh :: :: zero point energy 0.755699363650 Eh :: :: G(RRHO) w/o ZPVE -0.079481513453 Eh :: :: G(RRHO) contrib. 0.676217850197 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.859663295800 Eh | | TOTAL ENTHALPY -165.051120804275 Eh | | TOTAL FREE ENERGY -165.183445445603 Eh | | GRADIENT NORM 0.000352232551 Eh/α | | HOMO-LUMO GAP 0.566755324246 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:53.835 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 2.069 sec * cpu-time: 0 d, 0 h, 8 min, 8.166 sec * ratio c/w: 7.865 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.151 sec * cpu-time: 0 d, 0 h, 0 min, 1.155 sec * ratio c/w: 7.665 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.041 sec * cpu-time: 0 d, 0 h, 2 min, 48.143 sec * ratio c/w: 7.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 40.616 sec * cpu-time: 0 d, 0 h, 5 min, 17.000 sec * ratio c/w: 7.805 speedup