----------------------------------------------------------- | ===================== | | 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 09:45:18.844 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 1111111111111111111111122 # atoms in fragment 1/2: 92 5 fragment masses (1/2) : 836.73 18.04 CMA distance (Bohr) : 6.903 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 274 : : # atomic orbitals 273 : : # shells 155 : : # electrons 292 : : 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 -164.3604219 -0.164360E+03 0.646E-05 0.79 0.0 T 2 -164.3604219 0.167660E-09 0.961E-05 0.79 105.6 T 3 -164.3604219 -0.232973E-09 0.358E-05 0.79 283.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8244429 -22.4342 ... ... ... ... 140 2.0000 -0.4249908 -11.5646 141 2.0000 -0.4161540 -11.3241 142 2.0000 -0.4045530 -11.0084 143 2.0000 -0.4015999 -10.9281 144 2.0000 -0.3877845 -10.5522 145 2.0000 -0.3843927 -10.4599 146 2.0000 -0.3806889 -10.3591 (HOMO) 147 0.0000 -0.3516039 -9.5676 (LUMO) 148 -0.3407910 -9.2734 149 -0.3397652 -9.2455 150 -0.3294739 -8.9654 151 -0.3205043 -8.7214 ... ... ... 273 1.4715656 40.0433 ------------------------------------------------------------- HL-Gap 0.0290851 Eh 0.7914 eV Fermi-level -0.3661366 Eh -9.9631 eV SCC (total) 0 d, 0 h, 0 min, 0.147 sec SCC setup ... 0 min, 0.003 sec ( 1.862%) Dispersion ... 0 min, 0.002 sec ( 1.262%) classical contributions ... 0 min, 0.000 sec ( 0.222%) integral evaluation ... 0 min, 0.019 sec ( 12.553%) iterations ... 0 min, 0.063 sec ( 42.676%) molecular gradient ... 0 min, 0.059 sec ( 40.295%) printout ... 0 min, 0.002 sec ( 1.095%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.377460978942 Eh :: :: total w/o Gsasa/hb -162.333072349539 Eh :: :: gradient norm 0.098993788443 Eh/a0 :: :: HOMO-LUMO gap 0.791445371864 eV :: ::.................................................:: :: SCC energy -164.360421868576 Eh :: :: -> isotropic ES 0.305392450563 Eh :: :: -> anisotropic ES -0.002071376167 Eh :: :: -> anisotropic XC 0.105210197020 Eh :: :: -> dispersion -0.150457474482 Eh :: :: -> Gsolv -0.099299253415 Eh :: :: -> Gelec -0.054910624012 Eh :: :: -> Gsasa -0.048912509275 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.972884101448 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999996492722 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8909128377995537E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010010 0.010067 0.010118 0.010172 0.010399 0.010485 0.010611 0.010658 0.010823 0.010888 0.010962 Highest eigenvalues 2.131796 2.135348 2.135595 2.309042 2.316536 2.321761 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.3604219 -0.164360E+03 0.360E-05 0.79 0.0 T 2 -164.3604219 0.276259E-10 0.587E-05 0.79 173.0 T 3 -164.3604219 -0.438831E-10 0.158E-05 0.79 641.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.046 sec * total energy : -162.3774610 Eh change -0.7872814E-11 Eh gradient norm : 0.0989938 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3631238 α lambda -0.2248779E-01 maximum displ.: 0.0977963 α in ANC's #149, #79, #147, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.4707604 -0.164471E+03 0.199E-01 0.88 0.0 T 2 -164.4671775 0.358291E-02 0.294E-01 0.84 1.0 T 3 -164.4720576 -0.488012E-02 0.112E-01 0.87 1.0 T 4 -164.4721541 -0.964142E-04 0.100E-01 0.87 1.0 T 5 -164.4721714 -0.173599E-04 0.285E-02 0.87 1.0 T 6 -164.4721861 -0.146569E-04 0.218E-02 0.86 1.0 T 7 -164.4721885 -0.239450E-05 0.613E-03 0.86 1.7 T 8 -164.4721892 -0.691727E-06 0.362E-03 0.87 2.8 T 9 -164.4721893 -0.186938E-06 0.211E-03 0.87 4.8 T 10 -164.4721894 -0.304719E-07 0.745E-04 0.87 13.6 T 11 -164.4721894 -0.698429E-08 0.411E-04 0.87 24.7 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.055 sec * total energy : -162.3926617 Eh change -0.1520071E-01 Eh gradient norm : 0.0379992 Eh/α predicted -0.1272858E-01 ( -16.26%) displ. norm : 0.4345907 α lambda -0.8581876E-02 maximum displ.: 0.1435590 α in ANC's #42, #8, #79, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.5391419 -0.164539E+03 0.174E-01 0.85 0.0 T 2 -164.5377141 0.142786E-02 0.260E-01 0.85 1.0 T 3 -164.5399372 -0.222313E-02 0.858E-02 0.88 1.0 T 4 -164.5399670 -0.297817E-04 0.727E-02 0.87 1.0 T 5 -164.5399699 -0.291940E-05 0.352E-02 0.86 1.0 T 6 -164.5399879 -0.180235E-04 0.147E-02 0.87 1.0 T 7 -164.5399887 -0.779318E-06 0.699E-03 0.87 1.5 T 8 -164.5399892 -0.494159E-06 0.240E-03 0.87 4.2 T 9 -164.5399891 0.722556E-07 0.174E-03 0.87 5.8 T 10 -164.5399892 -0.118483E-06 0.796E-04 0.87 12.7 T 11 -164.5399893 -0.127662E-07 0.424E-04 0.87 23.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.047 sec * total energy : -162.3960273 Eh change -0.3365653E-02 Eh gradient norm : 0.0253706 Eh/α predicted -0.5101365E-02 ( 51.57%) displ. norm : 0.3694469 α lambda -0.4682739E-02 maximum displ.: 0.1558864 α in ANC's #41, #33, #9, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.5496833 -0.164550E+03 0.269E-01 0.91 0.0 T 2 -164.5475004 0.218292E-02 0.343E-01 0.82 1.0 T 3 -164.5505544 -0.305401E-02 0.133E-01 0.87 1.0 T 4 -164.5508119 -0.257459E-03 0.955E-02 0.87 1.0 T 5 -164.5507801 0.317376E-04 0.369E-02 0.86 1.0 T 6 -164.5508417 -0.615511E-04 0.120E-02 0.86 1.0 T 7 -164.5508434 -0.170961E-05 0.755E-03 0.86 1.3 T 8 -164.5508434 -0.375253E-07 0.363E-03 0.86 2.8 T 9 -164.5508436 -0.197837E-06 0.131E-03 0.86 7.7 T 10 -164.5508437 -0.305712E-07 0.974E-04 0.86 10.4 T 11 -164.5508437 -0.327739E-08 0.466E-04 0.86 21.8 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.051 sec * total energy : -162.3972317 Eh change -0.1204393E-02 Eh gradient norm : 0.0230656 Eh/α predicted -0.2660987E-02 ( 120.94%) displ. norm : 0.1832457 α lambda -0.1969654E-02 maximum displ.: 0.0836327 α in ANC's #8, #14, #33, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.5320872 -0.164532E+03 0.849E-02 0.86 0.0 T 2 -164.5318250 0.262262E-03 0.126E-01 0.88 1.0 T 3 -164.5322192 -0.394250E-03 0.440E-02 0.87 1.0 T 4 -164.5322118 0.740335E-05 0.407E-02 0.86 1.0 T 5 -164.5322237 -0.119183E-04 0.101E-02 0.86 1.0 T 6 -164.5322259 -0.222016E-05 0.448E-03 0.87 2.3 T 7 -164.5322262 -0.280049E-06 0.329E-03 0.87 3.1 T 8 -164.5322262 -0.142101E-07 0.152E-03 0.87 6.7 T 9 -164.5322263 -0.486426E-07 0.463E-04 0.87 21.9 T 10 -164.5322263 -0.334973E-08 0.262E-04 0.87 38.7 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.054 sec * total energy : -162.3985038 Eh change -0.1272048E-02 Eh gradient norm : 0.0071858 Eh/α predicted -0.1017902E-02 ( -19.98%) displ. norm : 0.3090364 α lambda -0.9820235E-03 maximum displ.: 0.1340534 α in ANC's #8, #14, #33, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.5268729 -0.164527E+03 0.611E-02 0.85 0.0 T 2 -164.5268593 0.136049E-04 0.770E-02 0.86 1.0 T 3 -164.5268897 -0.303523E-04 0.281E-02 0.86 1.0 T 4 -164.5268876 0.204238E-05 0.189E-02 0.85 1.0 T 5 -164.5268909 -0.329523E-05 0.712E-03 0.85 1.4 T 6 -164.5268914 -0.467557E-06 0.180E-03 0.85 5.7 T 7 -164.5268914 -0.328674E-07 0.157E-03 0.85 6.5 T 8 -164.5268914 -0.147901E-07 0.597E-04 0.85 17.0 T 9 -164.5268914 -0.450538E-08 0.461E-04 0.85 22.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.058 sec * total energy : -162.3992286 Eh change -0.7247988E-03 Eh gradient norm : 0.0070823 Eh/α predicted -0.5379121E-03 ( -25.78%) displ. norm : 0.4773525 α lambda -0.9677486E-03 maximum displ.: 0.1680270 α in ANC's #8, #14, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.5253775 -0.164525E+03 0.106E-01 0.86 0.0 T 2 -164.5252062 0.171356E-03 0.153E-01 0.85 1.0 T 3 -164.5254635 -0.257301E-03 0.385E-02 0.85 1.0 T 4 -164.5254568 0.663116E-05 0.478E-02 0.85 1.0 T 5 -164.5254693 -0.124125E-04 0.744E-03 0.85 1.4 T 6 -164.5254700 -0.771707E-06 0.518E-03 0.85 2.0 T 7 -164.5254702 -0.162213E-06 0.148E-03 0.85 6.9 T 8 -164.5254702 0.296467E-09 0.111E-03 0.85 9.1 T 9 -164.5254702 -0.256774E-07 0.654E-04 0.85 15.5 T 10 -164.5254702 -0.505580E-08 0.204E-04 0.85 49.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.054 sec * total energy : -162.3999986 Eh change -0.7700200E-03 Eh gradient norm : 0.0112598 Eh/α predicted -0.5941353E-03 ( -22.84%) displ. norm : 0.5743582 α lambda -0.1026276E-02 maximum displ.: 0.1976042 α in ANC's #14, #9, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.5288116 -0.164529E+03 0.108E-01 0.85 0.0 T 2 -164.5285905 0.221153E-03 0.147E-01 0.83 1.0 T 3 -164.5289086 -0.318196E-03 0.454E-02 0.84 1.0 T 4 -164.5289047 0.390472E-05 0.566E-02 0.84 1.0 T 5 -164.5289197 -0.150044E-04 0.781E-03 0.84 1.3 T 6 -164.5289206 -0.811174E-06 0.527E-03 0.83 1.9 T 7 -164.5289207 -0.142853E-06 0.180E-03 0.84 5.6 T 8 -164.5289207 -0.346221E-07 0.112E-03 0.84 9.0 T 9 -164.5289208 -0.173622E-07 0.556E-04 0.84 18.3 T 10 -164.5289208 -0.340785E-08 0.229E-04 0.84 44.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.053 sec * total energy : -162.4008061 Eh change -0.8075123E-03 Eh gradient norm : 0.0113433 Eh/α predicted -0.6824199E-03 ( -15.49%) displ. norm : 0.5442453 α lambda -0.8568498E-03 maximum displ.: 0.1878031 α in ANC's #4, #14, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.5351103 -0.164535E+03 0.104E-01 0.85 0.0 T 2 -164.5349429 0.167343E-03 0.135E-01 0.83 1.0 T 3 -164.5351842 -0.241303E-03 0.434E-02 0.84 1.0 T 4 -164.5351813 0.289406E-05 0.538E-02 0.84 1.0 T 5 -164.5351963 -0.149969E-04 0.731E-03 0.84 1.4 T 6 -164.5351976 -0.128785E-05 0.476E-03 0.84 2.1 T 7 -164.5351977 -0.741601E-07 0.220E-03 0.83 4.6 T 8 -164.5351978 -0.802803E-07 0.122E-03 0.84 8.3 T 9 -164.5351978 -0.187076E-07 0.565E-04 0.84 18.0 T 10 -164.5351978 -0.415801E-08 0.237E-04 0.84 42.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.053 sec * total energy : -162.4014746 Eh change -0.6684711E-03 Eh gradient norm : 0.0085901 Eh/α predicted -0.5553359E-03 ( -16.92%) displ. norm : 0.5206972 α lambda -0.6637010E-03 maximum displ.: 0.2084565 α in ANC's #4, #14, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.5391312 -0.164539E+03 0.884E-02 0.84 0.0 T 2 -164.5390348 0.964735E-04 0.109E-01 0.83 1.0 T 3 -164.5391719 -0.137172E-03 0.432E-02 0.83 1.0 T 4 -164.5391746 -0.268719E-05 0.462E-02 0.83 1.0 T 5 -164.5391825 -0.786533E-05 0.758E-03 0.83 1.3 T 6 -164.5391840 -0.151299E-05 0.353E-03 0.83 2.9 T 7 -164.5391840 -0.357938E-07 0.239E-03 0.83 4.3 T 8 -164.5391841 -0.509718E-07 0.109E-03 0.83 9.3 T 9 -164.5391841 -0.117648E-07 0.378E-04 0.83 26.9 T 10 -164.5391841 -0.270046E-08 0.247E-04 0.83 41.0 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.052 sec * total energy : -162.4019920 Eh change -0.5174163E-03 Eh gradient norm : 0.0063543 Eh/α predicted -0.4218256E-03 ( -18.47%) displ. norm : 0.5299883 α lambda -0.5401918E-03 maximum displ.: 0.2332327 α in ANC's #4, #8, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.5389993 -0.164539E+03 0.100E-01 0.84 0.0 T 2 -164.5388903 0.108972E-03 0.130E-01 0.82 1.0 T 3 -164.5390547 -0.164380E-03 0.486E-02 0.83 1.0 T 4 -164.5390599 -0.519343E-05 0.448E-02 0.83 1.0 T 5 -164.5390658 -0.588442E-05 0.101E-02 0.83 1.0 T 6 -164.5390677 -0.189998E-05 0.368E-03 0.83 2.8 T 7 -164.5390678 -0.641679E-07 0.266E-03 0.83 3.8 T 8 -164.5390678 -0.270677E-07 0.131E-03 0.83 7.7 T 9 -164.5390678 -0.133245E-07 0.495E-04 0.83 20.5 T 10 -164.5390678 -0.337579E-08 0.231E-04 0.83 43.9 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.053 sec * total energy : -162.4024169 Eh change -0.4248550E-03 Eh gradient norm : 0.0066945 Eh/α predicted -0.3459654E-03 ( -18.57%) displ. norm : 0.5094850 α lambda -0.5457741E-03 maximum displ.: 0.2553734 α in ANC's #4, #13, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.5409567 -0.164541E+03 0.927E-02 0.84 0.0 T 2 -164.5408827 0.739995E-04 0.122E-01 0.82 1.0 T 3 -164.5410116 -0.128887E-03 0.474E-02 0.83 1.0 T 4 -164.5410144 -0.286518E-05 0.388E-02 0.83 1.0 T 5 -164.5410194 -0.501219E-05 0.138E-02 0.83 1.0 T 6 -164.5410211 -0.163074E-05 0.329E-03 0.83 3.1 T 7 -164.5410211 -0.387837E-07 0.250E-03 0.83 4.1 T 8 -164.5410211 -0.247043E-07 0.138E-03 0.83 7.4 T 9 -164.5410212 -0.130954E-07 0.406E-04 0.83 25.0 T 10 -164.5410212 -0.279152E-08 0.309E-04 0.83 32.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.050 sec * total energy : -162.4028034 Eh change -0.3865728E-03 Eh gradient norm : 0.0075291 Eh/α predicted -0.3437362E-03 ( -11.08%) displ. norm : 0.6186745 α lambda -0.5265519E-03 maximum displ.: 0.2946393 α in ANC's #4, #8, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.5344088 -0.164534E+03 0.124E-01 0.82 0.0 T 2 -164.5342417 0.167111E-03 0.173E-01 0.80 1.0 T 3 -164.5345203 -0.278620E-03 0.614E-02 0.81 1.0 T 4 -164.5345291 -0.881090E-05 0.478E-02 0.81 1.0 T 5 -164.5345339 -0.476442E-05 0.170E-02 0.81 1.0 T 6 -164.5345373 -0.340893E-05 0.430E-03 0.81 2.4 T 7 -164.5345375 -0.164512E-06 0.285E-03 0.81 3.6 T 8 -164.5345375 -0.175135E-07 0.176E-03 0.81 5.8 T 9 -164.5345375 -0.262315E-07 0.561E-04 0.81 18.1 T 10 -164.5345375 -0.378202E-08 0.374E-04 0.81 27.1 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.056 sec * total energy : -162.4031479 Eh change -0.3444903E-03 Eh gradient norm : 0.0112520 Eh/α predicted -0.3640551E-03 ( 5.68%) displ. norm : 0.3902884 α lambda -0.4157005E-03 maximum displ.: 0.2024698 α in ANC's #4, #13, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.5350875 -0.164535E+03 0.758E-02 0.81 0.0 T 2 -164.5350254 0.621006E-04 0.108E-01 0.79 1.0 T 3 -164.5351336 -0.108211E-03 0.377E-02 0.80 1.0 T 4 -164.5351355 -0.191564E-05 0.286E-02 0.80 1.0 T 5 -164.5351375 -0.196796E-05 0.137E-02 0.80 1.0 T 6 -164.5351391 -0.161690E-05 0.235E-03 0.80 4.3 T 7 -164.5351391 -0.267353E-07 0.160E-03 0.80 6.4 T 8 -164.5351392 -0.863812E-08 0.109E-03 0.80 9.3 T 9 -164.5351392 -0.832438E-08 0.391E-04 0.80 26.0 T 10 -164.5351392 -0.222619E-08 0.217E-04 0.80 46.7 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.053 sec * total energy : -162.4034922 Eh change -0.3442503E-03 Eh gradient norm : 0.0089734 Eh/α predicted -0.2395162E-03 ( -30.42%) displ. norm : 0.5165331 α lambda -0.5854888E-03 maximum displ.: 0.2579509 α in ANC's #4, #8, #13, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.5375889 -0.164538E+03 0.948E-02 0.80 0.0 T 2 -164.5374840 0.104940E-03 0.137E-01 0.78 1.0 T 3 -164.5376574 -0.173394E-03 0.472E-02 0.79 1.0 T 4 -164.5376593 -0.196572E-05 0.365E-02 0.80 1.0 T 5 -164.5376621 -0.276067E-05 0.182E-02 0.79 1.0 T 6 -164.5376651 -0.296028E-05 0.256E-03 0.79 4.0 T 7 -164.5376651 -0.218793E-07 0.204E-03 0.79 5.0 T 8 -164.5376651 -0.145340E-07 0.111E-03 0.79 9.1 T 9 -164.5376651 -0.879629E-08 0.483E-04 0.79 21.0 T 10 -164.5376651 -0.321526E-08 0.255E-04 0.79 39.9 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.053 sec * total energy : -162.4039539 Eh change -0.4617008E-03 Eh gradient norm : 0.0054532 Eh/α predicted -0.3708517E-03 ( -19.68%) displ. norm : 0.7008231 α lambda -0.5515532E-03 maximum displ.: 0.3474608 α in ANC's #4, #8, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.5354899 -0.164535E+03 0.126E-01 0.79 0.0 T 2 -164.5353342 0.155708E-03 0.172E-01 0.77 1.0 T 3 -164.5356006 -0.266445E-03 0.656E-02 0.78 1.0 T 4 -164.5356077 -0.711797E-05 0.493E-02 0.79 1.0 T 5 -164.5356128 -0.507998E-05 0.222E-02 0.78 1.0 T 6 -164.5356167 -0.391612E-05 0.378E-03 0.78 2.7 T 7 -164.5356168 -0.840487E-07 0.270E-03 0.78 3.8 T 8 -164.5356168 -0.103178E-07 0.166E-03 0.78 6.1 T 9 -164.5356168 -0.310258E-07 0.608E-04 0.78 16.7 T 10 -164.5356169 -0.350542E-08 0.397E-04 0.78 25.6 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.054 sec * total energy : -162.4044238 Eh change -0.4699582E-03 Eh gradient norm : 0.0078609 Eh/α predicted -0.4112283E-03 ( -12.50%) displ. norm : 0.6657962 α lambda -0.6444381E-03 maximum displ.: 0.3084000 α in ANC's #4, #9, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.5395788 -0.164540E+03 0.116E-01 0.79 0.0 T 2 -164.5394666 0.112268E-03 0.158E-01 0.78 1.0 T 3 -164.5396586 -0.192041E-03 0.595E-02 0.78 1.0 T 4 -164.5396609 -0.231838E-05 0.475E-02 0.79 1.0 T 5 -164.5396651 -0.420619E-05 0.218E-02 0.78 1.0 T 6 -164.5396695 -0.435611E-05 0.291E-03 0.78 3.5 T 7 -164.5396695 -0.142394E-07 0.237E-03 0.78 4.3 T 8 -164.5396695 -0.158610E-07 0.117E-03 0.78 8.7 T 9 -164.5396695 -0.254255E-07 0.346E-04 0.78 29.4 T 10 -164.5396695 -0.103270E-08 0.334E-04 0.78 30.4 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.050 sec * total energy : -162.4049337 Eh change -0.5098941E-03 Eh gradient norm : 0.0086463 Eh/α predicted -0.4650543E-03 ( -8.79%) displ. norm : 0.7106408 α lambda -0.5712138E-03 maximum displ.: 0.3345284 α in ANC's #4, #8, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.5371458 -0.164537E+03 0.112E-01 0.79 0.0 T 2 -164.5370625 0.832619E-04 0.146E-01 0.78 1.0 T 3 -164.5372069 -0.144411E-03 0.574E-02 0.79 1.0 T 4 -164.5372084 -0.146062E-05 0.479E-02 0.79 1.0 T 5 -164.5372142 -0.579344E-05 0.188E-02 0.79 1.0 T 6 -164.5372171 -0.292744E-05 0.315E-03 0.78 3.2 T 7 -164.5372172 -0.482539E-07 0.237E-03 0.78 4.3 T 8 -164.5372172 -0.402989E-08 0.131E-03 0.78 7.7 T 9 -164.5372172 -0.328989E-07 0.362E-04 0.78 28.0 T 10 -164.5372172 -0.224048E-09 0.414E-04 0.78 24.5 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.054 sec * total energy : -162.4053967 Eh change -0.4630186E-03 Eh gradient norm : 0.0103587 Eh/α predicted -0.4298460E-03 ( -7.16%) displ. norm : 0.5623390 α lambda -0.6988542E-03 maximum displ.: 0.2585976 α in ANC's #9, #4, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.5439620 -0.164544E+03 0.847E-02 0.79 0.0 T 2 -164.5439527 0.928177E-05 0.975E-02 0.79 1.0 T 3 -164.5439867 -0.340023E-04 0.414E-02 0.79 1.0 T 4 -164.5439851 0.167247E-05 0.358E-02 0.79 1.0 T 5 -164.5439897 -0.461952E-05 0.983E-03 0.79 1.0 T 6 -164.5439907 -0.983901E-06 0.298E-03 0.79 3.4 T 7 -164.5439907 -0.254491E-07 0.174E-03 0.79 5.8 T 8 -164.5439907 -0.189916E-07 0.780E-04 0.79 13.0 T 9 -164.5439907 -0.722318E-08 0.584E-04 0.79 17.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.056 sec * total energy : -162.4058714 Eh change -0.4746773E-03 Eh gradient norm : 0.0090231 Eh/α predicted -0.4599258E-03 ( -3.11%) displ. norm : 0.6836065 α lambda -0.7076925E-03 maximum displ.: 0.3037643 α in ANC's #4, #9, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.5389565 -0.164539E+03 0.110E-01 0.80 0.0 T 2 -164.5389037 0.528159E-04 0.147E-01 0.79 1.0 T 3 -164.5390657 -0.162034E-03 0.579E-02 0.80 1.0 T 4 -164.5390628 0.291491E-05 0.434E-02 0.80 1.0 T 5 -164.5390700 -0.727550E-05 0.245E-02 0.80 1.0 T 6 -164.5390746 -0.456817E-05 0.440E-03 0.80 2.3 T 7 -164.5390748 -0.209326E-06 0.222E-03 0.80 4.6 T 8 -164.5390748 0.265148E-07 0.200E-03 0.80 5.1 T 9 -164.5390749 -0.606257E-07 0.535E-04 0.80 19.0 T 10 -164.5390749 -0.274741E-08 0.377E-04 0.80 26.9 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.058 sec * total energy : -162.4062457 Eh change -0.3743238E-03 Eh gradient norm : 0.0185307 Eh/α predicted -0.5192126E-03 ( 38.71%) displ. norm : 0.4335946 α lambda -0.6168439E-03 maximum displ.: 0.1850519 α in ANC's #9, #4, #1, ... * RMSD in coord.: 0.8084947 α energy gain -0.2878476E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9021207020986001E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010082 0.010094 0.010189 0.010310 0.010586 0.010657 0.010750 0.010859 0.010954 0.011180 0.011314 Highest eigenvalues 2.246684 2.250352 2.254582 2.370165 2.404189 2.409492 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.5373691 -0.164537E+03 0.599E-02 0.81 0.0 T 2 -164.5373613 0.785507E-05 0.721E-02 0.81 1.0 T 3 -164.5373916 -0.303361E-04 0.316E-02 0.81 1.0 T 4 -164.5373882 0.339160E-05 0.250E-02 0.81 1.0 T 5 -164.5373930 -0.476029E-05 0.958E-03 0.81 1.1 T 6 -164.5373938 -0.868284E-06 0.306E-03 0.81 3.3 T 7 -164.5373940 -0.127016E-06 0.120E-03 0.81 8.4 T 8 -164.5373940 0.175325E-08 0.101E-03 0.81 10.1 T 9 -164.5373940 -0.105325E-07 0.256E-04 0.81 39.6 T 10 -164.5373940 -0.125402E-08 0.197E-04 0.81 51.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.051 sec * total energy : -162.4067238 Eh change -0.4780802E-03 Eh gradient norm : 0.0123830 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1321341 α lambda -0.5204197E-03 maximum displ.: 0.0504337 α in ANC's #7, #23, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.5419446 -0.164542E+03 0.426E-02 0.81 0.0 T 2 -164.5419409 0.370409E-05 0.482E-02 0.81 1.0 T 3 -164.5419535 -0.125892E-04 0.190E-02 0.81 1.0 T 4 -164.5419528 0.694381E-06 0.197E-02 0.81 1.0 T 5 -164.5419548 -0.192224E-05 0.432E-03 0.81 2.4 T 6 -164.5419550 -0.295110E-06 0.150E-03 0.81 6.8 T 7 -164.5419551 -0.160326E-07 0.995E-04 0.81 10.2 T 8 -164.5419551 -0.340484E-08 0.492E-04 0.81 20.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.054 sec * total energy : -162.4071247 Eh change -0.4008687E-03 Eh gradient norm : 0.0049708 Eh/α predicted -0.2648258E-03 ( -33.94%) displ. norm : 0.2879221 α lambda -0.5694912E-03 maximum displ.: 0.1218259 α in ANC's #7, #23, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.5454425 -0.164545E+03 0.655E-02 0.81 0.0 T 2 -164.5454337 0.884390E-05 0.740E-02 0.81 1.0 T 3 -164.5454612 -0.275163E-04 0.292E-02 0.81 1.0 T 4 -164.5454595 0.167755E-05 0.245E-02 0.81 1.0 T 5 -164.5454639 -0.436943E-05 0.763E-03 0.81 1.3 T 6 -164.5454644 -0.584348E-06 0.219E-03 0.81 4.6 T 7 -164.5454645 -0.124618E-07 0.168E-03 0.81 6.0 T 8 -164.5454645 -0.185385E-07 0.444E-04 0.81 22.9 T 9 -164.5454645 -0.151496E-08 0.329E-04 0.81 30.9 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.053 sec * total energy : -162.4075386 Eh change -0.4138853E-03 Eh gradient norm : 0.0055984 Eh/α predicted -0.3083592E-03 ( -25.50%) displ. norm : 0.3870104 α lambda -0.4759638E-03 maximum displ.: 0.1643362 α in ANC's #7, #16, #23, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.5456435 -0.164546E+03 0.771E-02 0.81 0.0 T 2 -164.5456266 0.168943E-04 0.944E-02 0.81 1.0 T 3 -164.5456659 -0.392466E-04 0.316E-02 0.81 1.0 T 4 -164.5456651 0.717059E-06 0.208E-02 0.81 1.0 T 5 -164.5456683 -0.312640E-05 0.721E-03 0.81 1.4 T 6 -164.5456687 -0.400628E-06 0.158E-03 0.81 6.4 T 7 -164.5456687 -0.165858E-07 0.862E-04 0.81 11.8 T 8 -164.5456687 -0.107989E-07 0.750E-04 0.81 13.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.057 sec * total energy : -162.4079405 Eh change -0.4019276E-03 Eh gradient norm : 0.0079174 Eh/α predicted -0.2736450E-03 ( -31.92%) displ. norm : 0.6308253 α lambda -0.7139067E-03 maximum displ.: 0.2654978 α in ANC's #16, #7, #23, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.5425235 -0.164543E+03 0.112E-01 0.78 0.0 T 2 -164.5424816 0.418588E-04 0.146E-01 0.80 1.0 T 3 -164.5425757 -0.941005E-04 0.473E-02 0.80 1.0 T 4 -164.5425733 0.246720E-05 0.345E-02 0.79 1.0 T 5 -164.5425798 -0.647857E-05 0.122E-02 0.79 1.0 T 6 -164.5425809 -0.119095E-05 0.440E-03 0.80 2.3 T 7 -164.5425811 -0.189884E-06 0.256E-03 0.80 4.0 T 8 -164.5425811 -0.109997E-07 0.100E-03 0.80 10.1 T 9 -164.5425812 -0.271688E-07 0.488E-04 0.80 20.8 T 10 -164.5425812 -0.227953E-08 0.359E-04 0.80 28.3 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.055 sec * total energy : -162.4085199 Eh change -0.5794040E-03 Eh gradient norm : 0.0095432 Eh/α predicted -0.4990021E-03 ( -13.88%) displ. norm : 0.5942509 α lambda -0.6501470E-03 maximum displ.: 0.2592185 α in ANC's #16, #7, #23, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.5394076 -0.164539E+03 0.104E-01 0.76 0.0 T 2 -164.5393584 0.492174E-04 0.156E-01 0.78 1.0 T 3 -164.5394618 -0.103425E-03 0.395E-02 0.78 1.0 T 4 -164.5394577 0.412371E-05 0.361E-02 0.77 1.0 T 5 -164.5394633 -0.555662E-05 0.139E-02 0.78 1.0 T 6 -164.5394652 -0.193509E-05 0.346E-03 0.78 2.9 T 7 -164.5394653 -0.103714E-06 0.258E-03 0.78 3.9 T 8 -164.5394653 -0.245874E-07 0.105E-03 0.78 9.7 T 9 -164.5394654 -0.245354E-07 0.495E-04 0.78 20.5 T 10 -164.5394654 -0.143191E-08 0.387E-04 0.78 26.3 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.055 sec * total energy : -162.4090009 Eh change -0.4809676E-03 Eh gradient norm : 0.0123026 Eh/α predicted -0.4398707E-03 ( -8.54%) displ. norm : 0.3954110 α lambda -0.5974887E-03 maximum displ.: 0.1771001 α in ANC's #7, #16, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.5411671 -0.164541E+03 0.683E-02 0.75 0.0 T 2 -164.5411471 0.200219E-04 0.947E-02 0.76 1.0 T 3 -164.5411880 -0.408838E-04 0.287E-02 0.76 1.0 T 4 -164.5411859 0.205210E-05 0.174E-02 0.76 1.0 T 5 -164.5411889 -0.303280E-05 0.838E-03 0.76 1.2 T 6 -164.5411894 -0.511851E-06 0.227E-03 0.76 4.5 T 7 -164.5411895 -0.522961E-07 0.158E-03 0.76 6.4 T 8 -164.5411895 -0.627409E-08 0.655E-04 0.76 15.5 T 9 -164.5411895 -0.586965E-08 0.440E-04 0.76 23.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.054 sec * total energy : -162.4094149 Eh change -0.4139973E-03 Eh gradient norm : 0.0108600 Eh/α predicted -0.3454539E-03 ( -16.56%) displ. norm : 0.3725594 α lambda -0.4562957E-03 maximum displ.: 0.1903417 α in ANC's #7, #16, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.5419933 -0.164542E+03 0.679E-02 0.75 0.0 T 2 -164.5419711 0.221759E-04 0.100E-01 0.75 1.0 T 3 -164.5420231 -0.519909E-04 0.290E-02 0.75 1.0 T 4 -164.5420187 0.443272E-05 0.291E-02 0.75 1.0 T 5 -164.5420225 -0.381467E-05 0.148E-02 0.75 1.0 T 6 -164.5420249 -0.243814E-05 0.157E-03 0.75 6.5 T 7 -164.5420250 -0.377338E-08 0.135E-03 0.75 7.5 T 8 -164.5420250 -0.270673E-07 0.960E-04 0.75 10.6 T 9 -164.5420250 -0.155519E-07 0.405E-04 0.75 25.1 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.053 sec * total energy : -162.4097194 Eh change -0.3045285E-03 Eh gradient norm : 0.0080564 Eh/α predicted -0.2598179E-03 ( -14.68%) displ. norm : 0.3971071 α lambda -0.4390022E-03 maximum displ.: 0.2060689 α in ANC's #7, #16, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.5431063 -0.164543E+03 0.707E-02 0.72 0.0 T 2 -164.5430903 0.160685E-04 0.719E-02 0.74 1.0 T 3 -164.5431206 -0.302928E-04 0.366E-02 0.73 1.0 T 4 -164.5431200 0.602171E-06 0.403E-02 0.73 1.0 T 5 -164.5431266 -0.663443E-05 0.436E-03 0.73 2.3 T 6 -164.5431269 -0.273205E-06 0.327E-03 0.73 3.1 T 7 -164.5431269 -0.518214E-07 0.162E-03 0.73 6.3 T 8 -164.5431269 -0.150671E-07 0.655E-04 0.73 15.5 T 9 -164.5431269 -0.591200E-08 0.444E-04 0.73 22.9 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.054 sec * total energy : -162.4100001 Eh change -0.2807448E-03 Eh gradient norm : 0.0074182 Eh/α predicted -0.2541258E-03 ( -9.48%) displ. norm : 0.3585598 α lambda -0.3341179E-03 maximum displ.: 0.2097502 α in ANC's #7, #2, #16, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.5441532 -0.164544E+03 0.594E-02 0.72 0.0 T 2 -164.5441496 0.358424E-05 0.693E-02 0.72 1.0 T 3 -164.5441646 -0.149929E-04 0.273E-02 0.72 1.0 T 4 -164.5441636 0.966019E-06 0.174E-02 0.72 1.0 T 5 -164.5441654 -0.178153E-05 0.482E-03 0.72 2.1 T 6 -164.5441656 -0.229761E-06 0.239E-03 0.72 4.3 T 7 -164.5441657 -0.505273E-07 0.120E-03 0.72 8.5 T 8 -164.5441657 -0.408204E-08 0.493E-04 0.72 20.6 T 9 -164.5441657 -0.150891E-08 0.339E-04 0.72 30.0 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.058 sec * total energy : -162.4102692 Eh change -0.2690226E-03 Eh gradient norm : 0.0066015 Eh/α predicted -0.1885418E-03 ( -29.92%) displ. norm : 0.4599250 α lambda -0.3798767E-03 maximum displ.: 0.2623692 α in ANC's #7, #2, #16, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.5424472 -0.164542E+03 0.731E-02 0.69 0.0 T 2 -164.5424449 0.231237E-05 0.818E-02 0.71 1.0 T 3 -164.5424683 -0.234656E-04 0.348E-02 0.70 1.0 T 4 -164.5424652 0.319004E-05 0.230E-02 0.70 1.0 T 5 -164.5424696 -0.444993E-05 0.863E-03 0.70 1.2 T 6 -164.5424705 -0.869264E-06 0.305E-03 0.70 3.3 T 7 -164.5424705 -0.235485E-07 0.170E-03 0.70 6.0 T 8 -164.5424705 -0.146584E-07 0.595E-04 0.70 17.1 T 9 -164.5424705 -0.836738E-08 0.294E-04 0.70 34.6 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.056 sec * total energy : -162.4105559 Eh change -0.2867451E-03 Eh gradient norm : 0.0069176 Eh/α predicted -0.2301202E-03 ( -19.75%) displ. norm : 0.4445478 α lambda -0.3767210E-03 maximum displ.: 0.2471894 α in ANC's #7, #2, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.5457454 -0.164546E+03 0.710E-02 0.69 0.0 T 2 -164.5457361 0.926319E-05 0.750E-02 0.69 1.0 T 3 -164.5457597 -0.235348E-04 0.352E-02 0.69 1.0 T 4 -164.5457579 0.172655E-05 0.351E-02 0.69 1.0 T 5 -164.5457631 -0.518608E-05 0.418E-03 0.69 2.4 T 6 -164.5457634 -0.274706E-06 0.161E-03 0.69 6.3 T 7 -164.5457633 0.937907E-07 0.285E-03 0.69 3.6 T 8 -164.5457635 -0.151902E-06 0.725E-04 0.69 14.0 T 9 -164.5457635 -0.170339E-07 0.374E-04 0.69 27.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.054 sec * total energy : -162.4107522 Eh change -0.1963078E-03 Eh gradient norm : 0.0110340 Eh/α predicted -0.2255855E-03 ( 14.91%) displ. norm : 0.4917684 α lambda -0.3435521E-03 maximum displ.: 0.2656284 α in ANC's #7, #2, #16, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.5409770 -0.164541E+03 0.718E-02 0.64 0.0 T 2 -164.5409854 -0.831056E-05 0.814E-02 0.67 1.0 T 3 -164.5410133 -0.279387E-04 0.352E-02 0.66 1.0 T 4 -164.5410064 0.687905E-05 0.232E-02 0.65 1.0 T 5 -164.5410145 -0.812449E-05 0.114E-02 0.66 1.0 T 6 -164.5410160 -0.145662E-05 0.321E-03 0.66 3.2 T 7 -164.5410160 -0.481255E-07 0.194E-03 0.66 5.2 T 8 -164.5410161 -0.101614E-07 0.805E-04 0.66 12.6 T 9 -164.5410161 -0.135444E-07 0.410E-04 0.66 24.7 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.057 sec * total energy : -162.4109957 Eh change -0.2434876E-03 Eh gradient norm : 0.0064744 Eh/α predicted -0.2133285E-03 ( -12.39%) displ. norm : 0.3859617 α lambda -0.2516233E-03 maximum displ.: 0.2060093 α in ANC's #7, #2, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.5410481 -0.164541E+03 0.538E-02 0.63 0.0 T 2 -164.5410519 -0.378285E-05 0.520E-02 0.64 1.0 T 3 -164.5410658 -0.138372E-04 0.290E-02 0.64 1.0 T 4 -164.5410642 0.160591E-05 0.134E-02 0.63 1.0 T 5 -164.5410677 -0.354371E-05 0.682E-03 0.64 1.5 T 6 -164.5410680 -0.258190E-06 0.169E-03 0.64 6.0 T 7 -164.5410680 -0.371767E-08 0.150E-03 0.64 6.8 T 8 -164.5410680 -0.238541E-07 0.928E-04 0.64 10.9 T 9 -164.5410680 -0.859021E-08 0.279E-04 0.64 36.3 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.053 sec * total energy : -162.4111997 Eh change -0.2040260E-03 Eh gradient norm : 0.0063316 Eh/α predicted -0.1445544E-03 ( -29.15%) displ. norm : 0.4691809 α lambda -0.3479044E-03 maximum displ.: 0.2510786 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.5436802 -0.164544E+03 0.684E-02 0.61 0.0 T 2 -164.5436746 0.562476E-05 0.717E-02 0.62 1.0 T 3 -164.5436987 -0.240905E-04 0.366E-02 0.62 1.0 T 4 -164.5436944 0.422230E-05 0.361E-02 0.62 1.0 T 5 -164.5437018 -0.733576E-05 0.582E-03 0.62 1.7 T 6 -164.5437026 -0.843599E-06 0.190E-03 0.62 5.3 T 7 -164.5437026 0.246088E-07 0.181E-03 0.62 5.6 T 8 -164.5437027 -0.612991E-07 0.990E-04 0.62 10.3 T 9 -164.5437027 -0.193643E-07 0.262E-04 0.62 38.7 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.052 sec * total energy : -162.4114401 Eh change -0.2403307E-03 Eh gradient norm : 0.0069776 Eh/α predicted -0.2122461E-03 ( -11.69%) displ. norm : 0.4885218 α lambda -0.2702585E-03 maximum displ.: 0.2687026 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.5436416 -0.164544E+03 0.713E-02 0.58 0.0 T 2 -164.5436350 0.653674E-05 0.770E-02 0.59 1.0 T 3 -164.5436675 -0.325215E-04 0.397E-02 0.58 1.0 T 4 -164.5436622 0.534346E-05 0.374E-02 0.58 1.0 T 5 -164.5436715 -0.929680E-05 0.709E-03 0.58 1.4 T 6 -164.5436727 -0.124136E-05 0.247E-03 0.58 4.1 T 7 -164.5436728 -0.462309E-07 0.189E-03 0.58 5.4 T 8 -164.5436728 -0.211738E-07 0.123E-03 0.58 8.3 T 9 -164.5436728 -0.154685E-07 0.283E-04 0.58 35.9 T 10 -164.5436728 -0.445084E-09 0.139E-04 0.58 73.2 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.052 sec * total energy : -162.4116136 Eh change -0.1735205E-03 Eh gradient norm : 0.0075076 Eh/α predicted -0.1673790E-03 ( -3.54%) displ. norm : 0.4139793 α lambda -0.1999137E-03 maximum displ.: 0.2308431 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.5419963 -0.164542E+03 0.651E-02 0.56 0.0 T 2 -164.5419842 0.121514E-04 0.760E-02 0.57 1.0 T 3 -164.5420144 -0.302582E-04 0.316E-02 0.57 1.0 T 4 -164.5420112 0.324632E-05 0.349E-02 0.57 1.0 T 5 -164.5420168 -0.564378E-05 0.561E-03 0.57 1.8 T 6 -164.5420176 -0.743735E-06 0.193E-03 0.57 5.2 T 7 -164.5420176 -0.266363E-07 0.162E-03 0.57 6.3 T 8 -164.5420176 -0.120743E-07 0.665E-04 0.57 15.3 T 9 -164.5420176 -0.417731E-08 0.278E-04 0.57 36.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.054 sec * total energy : -162.4117788 Eh change -0.1652389E-03 Eh gradient norm : 0.0051794 Eh/α predicted -0.1170879E-03 ( -29.14%) displ. norm : 0.4059806 α lambda -0.2578160E-03 maximum displ.: 0.2442728 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.5454715 -0.164545E+03 0.738E-02 0.56 0.0 T 2 -164.5454493 0.221496E-04 0.920E-02 0.56 1.0 T 3 -164.5454925 -0.432031E-04 0.327E-02 0.56 1.0 T 4 -164.5454894 0.312231E-05 0.357E-02 0.56 1.0 T 5 -164.5454952 -0.579783E-05 0.673E-03 0.56 1.5 T 6 -164.5454959 -0.695698E-06 0.208E-03 0.56 4.9 T 7 -164.5454959 -0.327761E-07 0.133E-03 0.56 7.6 T 8 -164.5454960 -0.849545E-08 0.601E-04 0.56 16.9 T 9 -164.5454960 -0.310234E-08 0.378E-04 0.56 26.8 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.054 sec * total energy : -162.4119626 Eh change -0.1837298E-03 Eh gradient norm : 0.0058132 Eh/α predicted -0.1501598E-03 ( -18.27%) displ. norm : 0.4943521 α lambda -0.2271130E-03 maximum displ.: 0.2907869 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.5430245 -0.164543E+03 0.886E-02 0.54 0.0 T 2 -164.5429959 0.285620E-04 0.109E-01 0.55 1.0 T 3 -164.5430545 -0.585621E-04 0.391E-02 0.55 1.0 T 4 -164.5430481 0.636789E-05 0.449E-02 0.54 1.0 T 5 -164.5430581 -0.100422E-04 0.684E-03 0.54 1.5 T 6 -164.5430592 -0.103286E-05 0.279E-03 0.55 3.6 T 7 -164.5430592 -0.642157E-07 0.169E-03 0.55 6.0 T 8 -164.5430593 -0.136332E-07 0.703E-04 0.55 14.4 T 9 -164.5430593 -0.502772E-08 0.429E-04 0.55 23.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.051 sec * total energy : -162.4121315 Eh change -0.1689641E-03 Eh gradient norm : 0.0080501 Eh/α predicted -0.1413100E-03 ( -16.37%) displ. norm : 0.4894140 α lambda -0.2090492E-03 maximum displ.: 0.2926916 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.5409523 -0.164541E+03 0.849E-02 0.52 0.0 T 2 -164.5409289 0.234838E-04 0.101E-01 0.54 1.0 T 3 -164.5409810 -0.521760E-04 0.374E-02 0.53 1.0 T 4 -164.5409737 0.734186E-05 0.435E-02 0.53 1.0 T 5 -164.5409842 -0.104975E-04 0.669E-03 0.53 1.5 T 6 -164.5409853 -0.115262E-05 0.253E-03 0.53 4.0 T 7 -164.5409854 -0.505989E-07 0.153E-03 0.53 6.6 T 8 -164.5409854 -0.106297E-07 0.635E-04 0.53 16.0 T 9 -164.5409854 -0.598584E-08 0.352E-04 0.53 28.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.057 sec * total energy : -162.4123066 Eh change -0.1750701E-03 Eh gradient norm : 0.0067251 Eh/α predicted -0.1295631E-03 ( -25.99%) displ. norm : 0.5364864 α lambda -0.2781264E-03 maximum displ.: 0.3285607 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.5434530 -0.164543E+03 0.976E-02 0.51 0.0 T 2 -164.5434202 0.328053E-04 0.119E-01 0.52 1.0 T 3 -164.5434827 -0.625457E-04 0.408E-02 0.52 1.0 T 4 -164.5434749 0.779570E-05 0.474E-02 0.51 1.0 T 5 -164.5434864 -0.114803E-04 0.727E-03 0.51 1.4 T 6 -164.5434873 -0.890809E-06 0.290E-03 0.52 3.5 T 7 -164.5434874 -0.863415E-07 0.145E-03 0.52 7.0 T 8 -164.5434874 -0.734255E-08 0.610E-04 0.52 16.6 T 9 -164.5434874 -0.517119E-08 0.434E-04 0.52 23.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.053 sec * total energy : -162.4125273 Eh change -0.2207488E-03 Eh gradient norm : 0.0055653 Eh/α predicted -0.1790928E-03 ( -18.87%) displ. norm : 0.6311363 α lambda -0.2814986E-03 maximum displ.: 0.3907903 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.5417484 -0.164542E+03 0.113E-01 0.48 0.0 T 2 -164.5417147 0.337660E-04 0.137E-01 0.51 1.0 T 3 -164.5418175 -0.102868E-03 0.448E-02 0.50 1.0 T 4 -164.5418006 0.169196E-04 0.537E-02 0.49 1.0 T 5 -164.5418199 -0.192775E-04 0.981E-03 0.49 1.0 T 6 -164.5418228 -0.291813E-05 0.315E-03 0.50 3.2 T 7 -164.5418229 -0.119744E-06 0.197E-03 0.50 5.2 T 8 -164.5418230 -0.194891E-07 0.797E-04 0.50 12.7 T 9 -164.5418230 -0.849414E-08 0.415E-04 0.50 24.4 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.053 sec * total energy : -162.4127428 Eh change -0.2155108E-03 Eh gradient norm : 0.0059606 Eh/α predicted -0.1968158E-03 ( -8.67%) displ. norm : 0.5257988 α lambda -0.2480780E-03 maximum displ.: 0.3315403 α in ANC's #2, #4, #10, ... * RMSD in coord.: 0.8509790 α energy gain -0.6497107E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8817999758094577E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010074 0.010097 0.010200 0.010398 0.010501 0.010604 0.010651 0.010902 0.011224 0.011281 0.011432 Highest eigenvalues 2.244525 2.252754 2.253893 2.375621 2.403686 2.409013 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.5433826 -0.164543E+03 0.934E-02 0.47 0.0 T 2 -164.5433582 0.243710E-04 0.113E-01 0.49 1.0 T 3 -164.5434166 -0.583629E-04 0.358E-02 0.48 1.0 T 4 -164.5434062 0.104267E-04 0.436E-02 0.48 1.0 T 5 -164.5434183 -0.121633E-04 0.618E-03 0.48 1.6 T 6 -164.5434194 -0.104557E-05 0.232E-03 0.48 4.4 T 7 -164.5434195 -0.931992E-07 0.139E-03 0.48 7.3 T 8 -164.5434195 -0.965821E-08 0.530E-04 0.48 19.2 T 9 -164.5434195 -0.193219E-08 0.327E-04 0.48 31.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.053 sec * total energy : -162.4129288 Eh change -0.1859805E-03 Eh gradient norm : 0.0056346 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0646382 α lambda -0.1058197E-03 maximum displ.: 0.0219617 α in ANC's #2, #4, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.5452414 -0.164545E+03 0.150E-02 0.48 0.0 T 2 -164.5452413 0.123492E-06 0.160E-02 0.48 1.0 T 3 -164.5452422 -0.933420E-06 0.727E-03 0.48 1.4 T 4 -164.5452419 0.247668E-06 0.735E-03 0.48 1.4 T 5 -164.5452423 -0.344193E-06 0.105E-03 0.48 9.6 T 6 -164.5452423 -0.228426E-07 0.460E-04 0.48 22.1 T 7 -164.5452423 -0.308509E-08 0.396E-04 0.48 25.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.054 sec * total energy : -162.4130190 Eh change -0.9012849E-04 Eh gradient norm : 0.0029957 Eh/α predicted -0.5521146E-04 ( -38.74%) displ. norm : 0.1963311 α lambda -0.2099980E-03 maximum displ.: 0.0742069 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.5469719 -0.164547E+03 0.422E-02 0.49 0.0 T 2 -164.5469681 0.385060E-05 0.494E-02 0.48 1.0 T 3 -164.5469765 -0.838098E-05 0.189E-02 0.48 1.0 T 4 -164.5469750 0.145179E-05 0.204E-02 0.48 1.0 T 5 -164.5469772 -0.214590E-05 0.256E-03 0.48 4.0 T 6 -164.5469773 -0.119543E-06 0.116E-03 0.48 8.7 T 7 -164.5469773 -0.119995E-07 0.799E-04 0.48 12.7 T 8 -164.5469773 -0.275151E-08 0.380E-04 0.48 26.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.051 sec * total energy : -162.4131534 Eh change -0.1344211E-03 Eh gradient norm : 0.0039574 Eh/α predicted -0.1090478E-03 ( -18.88%) displ. norm : 0.1659353 α lambda -0.9778797E-04 maximum displ.: 0.0693085 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.5463092 -0.164546E+03 0.346E-02 0.49 0.0 T 2 -164.5462961 0.130645E-04 0.515E-02 0.49 1.0 T 3 -164.5463163 -0.201408E-04 0.140E-02 0.49 1.0 T 4 -164.5463151 0.115290E-05 0.178E-02 0.49 1.0 T 5 -164.5463164 -0.130219E-05 0.358E-03 0.49 2.8 T 6 -164.5463167 -0.331627E-06 0.129E-03 0.49 7.9 T 7 -164.5463168 -0.246605E-07 0.667E-04 0.49 15.2 T 8 -164.5463168 -0.301250E-08 0.311E-04 0.49 32.6 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.054 sec * total energy : -162.4132170 Eh change -0.6358737E-04 Eh gradient norm : 0.0050736 Eh/α predicted -0.5024251E-04 ( -20.99%) displ. norm : 0.2433512 α lambda -0.1292542E-03 maximum displ.: 0.1055225 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.5446469 -0.164545E+03 0.510E-02 0.49 0.0 T 2 -164.5446380 0.891778E-05 0.652E-02 0.49 1.0 T 3 -164.5446550 -0.170051E-04 0.188E-02 0.49 1.0 T 4 -164.5446545 0.516772E-06 0.145E-02 0.49 1.0 T 5 -164.5446555 -0.955629E-06 0.317E-03 0.49 3.2 T 6 -164.5446555 -0.719060E-07 0.157E-03 0.49 6.5 T 7 -164.5446556 -0.126521E-07 0.594E-04 0.49 17.1 T 8 -164.5446556 -0.805983E-09 0.418E-04 0.49 24.3 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.054 sec * total energy : -162.4132991 Eh change -0.8214385E-04 Eh gradient norm : 0.0045604 Eh/α predicted -0.6845609E-04 ( -16.66%) displ. norm : 0.1871290 α lambda -0.9353294E-04 maximum displ.: 0.0897848 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.5437260 -0.164544E+03 0.363E-02 0.50 0.0 T 2 -164.5437164 0.962191E-05 0.530E-02 0.49 1.0 T 3 -164.5437325 -0.161205E-04 0.144E-02 0.49 1.0 T 4 -164.5437307 0.179188E-05 0.179E-02 0.50 1.0 T 5 -164.5437327 -0.198328E-05 0.316E-03 0.50 3.2 T 6 -164.5437330 -0.318655E-06 0.107E-03 0.49 9.5 T 7 -164.5437331 -0.147876E-07 0.652E-04 0.49 15.6 T 8 -164.5437331 -0.180586E-08 0.318E-04 0.49 31.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.053 sec * total energy : -162.4133716 Eh change -0.7249077E-04 Eh gradient norm : 0.0030610 Eh/α predicted -0.4840876E-04 ( -33.22%) displ. norm : 0.2277166 α lambda -0.9850932E-04 maximum displ.: 0.1143963 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.5436633 -0.164544E+03 0.430E-02 0.50 0.0 T 2 -164.5436566 0.665392E-05 0.574E-02 0.50 1.0 T 3 -164.5436694 -0.127906E-04 0.164E-02 0.50 1.0 T 4 -164.5436672 0.222572E-05 0.165E-02 0.50 1.0 T 5 -164.5436697 -0.252082E-05 0.243E-03 0.50 4.2 T 6 -164.5436699 -0.157743E-06 0.134E-03 0.50 7.6 T 7 -164.5436699 -0.912473E-08 0.612E-04 0.50 16.6 T 8 -164.5436699 -0.163385E-08 0.369E-04 0.50 27.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.053 sec * total energy : -162.4134465 Eh change -0.7493020E-04 Eh gradient norm : 0.0034607 Eh/α predicted -0.5185623E-04 ( -30.79%) displ. norm : 0.2578683 α lambda -0.8792467E-04 maximum displ.: 0.1324803 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.5438520 -0.164544E+03 0.449E-02 0.50 0.0 T 2 -164.5438471 0.494140E-05 0.526E-02 0.50 1.0 T 3 -164.5438575 -0.104330E-04 0.180E-02 0.50 1.0 T 4 -164.5438569 0.598384E-06 0.109E-02 0.50 1.0 T 5 -164.5438579 -0.102097E-05 0.197E-03 0.50 5.2 T 6 -164.5438580 -0.638918E-07 0.122E-03 0.50 8.3 T 7 -164.5438580 -0.212280E-07 0.682E-04 0.50 14.9 T 8 -164.5438580 -0.157982E-08 0.289E-04 0.50 35.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.057 sec * total energy : -162.4135184 Eh change -0.7188126E-04 Eh gradient norm : 0.0042159 Eh/α predicted -0.4688942E-04 ( -34.77%) displ. norm : 0.3198868 α lambda -0.1095789E-03 maximum displ.: 0.1669365 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.5442845 -0.164544E+03 0.559E-02 0.49 0.0 T 2 -164.5442723 0.122648E-04 0.643E-02 0.50 1.0 T 3 -164.5442942 -0.219332E-04 0.245E-02 0.50 1.0 T 4 -164.5442912 0.300603E-05 0.292E-02 0.50 1.0 T 5 -164.5442959 -0.465760E-05 0.329E-03 0.50 3.1 T 6 -164.5442961 -0.269122E-06 0.155E-03 0.50 6.5 T 7 -164.5442962 -0.324552E-07 0.795E-04 0.50 12.8 T 8 -164.5442962 -0.143183E-08 0.367E-04 0.50 27.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.058 sec * total energy : -162.4136113 Eh change -0.9289308E-04 Eh gradient norm : 0.0043596 Eh/α predicted -0.6040008E-04 ( -34.98%) displ. norm : 0.4119652 α lambda -0.1423971E-03 maximum displ.: 0.2175676 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.5445085 -0.164545E+03 0.728E-02 0.49 0.0 T 2 -164.5444783 0.302375E-04 0.885E-02 0.50 1.0 T 3 -164.5445283 -0.499930E-04 0.338E-02 0.49 1.0 T 4 -164.5445262 0.202909E-05 0.357E-02 0.49 1.0 T 5 -164.5445320 -0.577111E-05 0.590E-03 0.49 1.7 T 6 -164.5445326 -0.589526E-06 0.192E-03 0.49 5.3 T 7 -164.5445326 -0.256049E-07 0.109E-03 0.49 9.3 T 8 -164.5445326 -0.431785E-08 0.499E-04 0.49 20.4 T 9 -164.5445326 -0.320503E-08 0.362E-04 0.49 28.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.050 sec * total energy : -162.4137304 Eh change -0.1190842E-03 Eh gradient norm : 0.0041296 Eh/α predicted -0.8329724E-04 ( -30.05%) displ. norm : 0.4524346 α lambda -0.1453650E-03 maximum displ.: 0.2422292 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.5443597 -0.164544E+03 0.811E-02 0.48 0.0 T 2 -164.5443172 0.424976E-04 0.105E-01 0.49 1.0 T 3 -164.5443866 -0.694516E-04 0.366E-02 0.48 1.0 T 4 -164.5443849 0.174423E-05 0.370E-02 0.48 1.0 T 5 -164.5443907 -0.582742E-05 0.744E-03 0.48 1.4 T 6 -164.5443915 -0.790019E-06 0.201E-03 0.48 5.1 T 7 -164.5443915 -0.208734E-07 0.123E-03 0.48 8.3 T 8 -164.5443915 -0.667600E-08 0.536E-04 0.48 19.0 T 9 -164.5443915 -0.333583E-08 0.367E-04 0.48 27.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.055 sec * total energy : -162.4138445 Eh change -0.1141138E-03 Eh gradient norm : 0.0038193 Eh/α predicted -0.8756387E-04 ( -23.27%) displ. norm : 0.3633056 α lambda -0.1037576E-03 maximum displ.: 0.1975274 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.5446543 -0.164545E+03 0.637E-02 0.47 0.0 T 2 -164.5446294 0.249257E-04 0.855E-02 0.48 1.0 T 3 -164.5446707 -0.413200E-04 0.273E-02 0.47 1.0 T 4 -164.5446692 0.149952E-05 0.282E-02 0.47 1.0 T 5 -164.5446726 -0.340651E-05 0.598E-03 0.47 1.7 T 6 -164.5446731 -0.512875E-06 0.146E-03 0.47 7.0 T 7 -164.5446731 -0.771578E-08 0.966E-04 0.47 10.5 T 8 -164.5446731 -0.518054E-08 0.403E-04 0.47 25.2 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.054 sec * total energy : -162.4139254 Eh change -0.8088069E-04 Eh gradient norm : 0.0030834 Eh/α predicted -0.5873475E-04 ( -27.38%) displ. norm : 0.2841532 α lambda -0.7988735E-04 maximum displ.: 0.1561129 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.5453061 -0.164545E+03 0.480E-02 0.47 0.0 T 2 -164.5452945 0.116419E-04 0.653E-02 0.47 1.0 T 3 -164.5453144 -0.199963E-04 0.192E-02 0.47 1.0 T 4 -164.5453130 0.141698E-05 0.214E-02 0.46 1.0 T 5 -164.5453151 -0.211594E-05 0.413E-03 0.46 2.5 T 6 -164.5453154 -0.281742E-06 0.104E-03 0.47 9.8 T 7 -164.5453154 -0.435045E-08 0.745E-04 0.46 13.6 T 8 -164.5453154 -0.242653E-08 0.308E-04 0.47 32.9 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.056 sec * total energy : -162.4139882 Eh change -0.6285824E-04 Eh gradient norm : 0.0026357 Eh/α predicted -0.4317055E-04 ( -31.32%) displ. norm : 0.2649892 α lambda -0.7099115E-04 maximum displ.: 0.1443664 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.5454447 -0.164545E+03 0.428E-02 0.46 0.0 T 2 -164.5454378 0.692470E-05 0.574E-02 0.46 1.0 T 3 -164.5454503 -0.125170E-04 0.161E-02 0.46 1.0 T 4 -164.5454487 0.161804E-05 0.195E-02 0.46 1.0 T 5 -164.5454507 -0.196330E-05 0.294E-03 0.46 3.5 T 6 -164.5454508 -0.157562E-06 0.955E-04 0.46 10.6 T 7 -164.5454508 -0.100287E-07 0.690E-04 0.46 14.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.055 sec * total energy : -162.4140440 Eh change -0.5578723E-04 Eh gradient norm : 0.0028372 Eh/α predicted -0.3799209E-04 ( -31.90%) displ. norm : 0.2616917 α lambda -0.6540721E-04 maximum displ.: 0.1394955 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.5452524 -0.164545E+03 0.407E-02 0.45 0.0 T 2 -164.5452478 0.466192E-05 0.539E-02 0.45 1.0 T 3 -164.5452578 -0.999242E-05 0.149E-02 0.45 1.0 T 4 -164.5452560 0.178438E-05 0.179E-02 0.45 1.0 T 5 -164.5452580 -0.198544E-05 0.256E-03 0.45 4.0 T 6 -164.5452581 -0.149670E-06 0.106E-03 0.45 9.6 T 7 -164.5452582 -0.228674E-07 0.754E-04 0.45 13.5 T 8 -164.5452582 -0.130370E-08 0.272E-04 0.45 37.4 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.057 sec * total energy : -162.4140965 Eh change -0.5243916E-04 Eh gradient norm : 0.0031797 Eh/α predicted -0.3494810E-04 ( -33.35%) displ. norm : 0.2911747 α lambda -0.6883850E-04 maximum displ.: 0.1517171 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -164.5447329 -0.164545E+03 0.442E-02 0.44 0.0 T 2 -164.5447280 0.490517E-05 0.580E-02 0.45 1.0 T 3 -164.5447415 -0.134861E-04 0.163E-02 0.45 1.0 T 4 -164.5447387 0.277498E-05 0.193E-02 0.44 1.0 T 5 -164.5447417 -0.293706E-05 0.323E-03 0.44 3.1 T 6 -164.5447420 -0.324458E-06 0.136E-03 0.45 7.5 T 7 -164.5447420 -0.290934E-07 0.899E-04 0.45 11.3 T 8 -164.5447420 -0.299067E-08 0.302E-04 0.45 33.6 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.053 sec * total energy : -162.4141511 Eh change -0.5459883E-04 Eh gradient norm : 0.0030718 Eh/α predicted -0.3733971E-04 ( -31.61%) displ. norm : 0.3131026 α lambda -0.6922115E-04 maximum displ.: 0.1617431 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -164.5442336 -0.164544E+03 0.469E-02 0.43 0.0 T 2 -164.5442261 0.749562E-05 0.605E-02 0.45 1.0 T 3 -164.5442474 -0.212680E-04 0.182E-02 0.44 1.0 T 4 -164.5442434 0.395563E-05 0.214E-02 0.44 1.0 T 5 -164.5442476 -0.416751E-05 0.429E-03 0.44 2.4 T 6 -164.5442482 -0.587062E-06 0.164E-03 0.44 6.2 T 7 -164.5442482 -0.295930E-07 0.105E-03 0.44 9.6 T 8 -164.5442482 -0.681527E-08 0.359E-04 0.44 28.3 T 9 -164.5442482 -0.640699E-08 0.272E-04 0.44 37.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.054 sec * total energy : -162.4142048 Eh change -0.5374143E-04 Eh gradient norm : 0.0026340 Eh/α predicted -0.3800712E-04 ( -29.28%) displ. norm : 0.3211721 α lambda -0.6507661E-04 maximum displ.: 0.1660631 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -164.5437538 -0.164544E+03 0.479E-02 0.43 0.0 T 2 -164.5437425 0.112387E-04 0.589E-02 0.45 1.0 T 3 -164.5437712 -0.286597E-04 0.201E-02 0.44 1.0 T 4 -164.5437666 0.462640E-05 0.235E-02 0.43 1.0 T 5 -164.5437717 -0.508893E-05 0.513E-03 0.43 2.0 T 6 -164.5437724 -0.763190E-06 0.182E-03 0.44 5.6 T 7 -164.5437724 -0.288562E-07 0.117E-03 0.44 8.7 T 8 -164.5437725 -0.932258E-08 0.424E-04 0.44 24.0 T 9 -164.5437725 -0.881008E-08 0.280E-04 0.44 36.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.056 sec * total energy : -162.4142548 Eh change -0.5001641E-04 Eh gradient norm : 0.0023972 Eh/α predicted -0.3589971E-04 ( -28.22%) displ. norm : 0.3264403 α lambda -0.6169626E-04 maximum displ.: 0.1677873 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -164.5435576 -0.164544E+03 0.484E-02 0.42 0.0 T 2 -164.5435439 0.136797E-04 0.553E-02 0.44 1.0 T 3 -164.5435745 -0.306010E-04 0.222E-02 0.43 1.0 T 4 -164.5435699 0.458287E-05 0.257E-02 0.43 1.0 T 5 -164.5435757 -0.581446E-05 0.539E-03 0.43 1.9 T 6 -164.5435765 -0.741313E-06 0.187E-03 0.43 5.4 T 7 -164.5435765 -0.260196E-07 0.123E-03 0.43 8.2 T 8 -164.5435765 -0.112601E-07 0.496E-04 0.43 20.5 T 9 -164.5435765 -0.954574E-08 0.264E-04 0.43 38.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.057 sec * total energy : -162.4143021 Eh change -0.4729676E-04 Eh gradient norm : 0.0028199 Eh/α predicted -0.3413741E-04 ( -27.82%) displ. norm : 0.3276086 α lambda -0.5970958E-04 maximum displ.: 0.1668906 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -164.5433191 -0.164543E+03 0.481E-02 0.42 0.0 T 2 -164.5433086 0.104707E-04 0.498E-02 0.44 1.0 T 3 -164.5433305 -0.218230E-04 0.238E-02 0.43 1.0 T 4 -164.5433269 0.351994E-05 0.265E-02 0.43 1.0 T 5 -164.5433328 -0.589484E-05 0.492E-03 0.43 2.1 T 6 -164.5433333 -0.481653E-06 0.169E-03 0.43 6.0 T 7 -164.5433333 -0.151861E-07 0.119E-03 0.43 8.6 T 8 -164.5433333 -0.124899E-07 0.571E-04 0.43 17.8 T 9 -164.5433334 -0.735778E-08 0.220E-04 0.43 46.2 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.049 sec * total energy : -162.4143478 Eh change -0.4563781E-04 Eh gradient norm : 0.0031856 Eh/α predicted -0.3306131E-04 ( -27.56%) displ. norm : 0.3019315 α lambda -0.5483572E-04 maximum displ.: 0.1522099 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -164.5434812 -0.164543E+03 0.437E-02 0.42 0.0 T 2 -164.5434774 0.384367E-05 0.415E-02 0.43 1.0 T 3 -164.5434862 -0.885165E-05 0.222E-02 0.43 1.0 T 4 -164.5434841 0.213325E-05 0.222E-02 0.43 1.0 T 5 -164.5434882 -0.409588E-05 0.377E-03 0.43 2.7 T 6 -164.5434884 -0.213085E-06 0.127E-03 0.43 8.0 T 7 -164.5434884 -0.308663E-08 0.905E-04 0.43 11.2 T 8 -164.5434884 -0.737103E-08 0.517E-04 0.43 19.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.050 sec * total energy : -162.4143896 Eh change -0.4185154E-04 Eh gradient norm : 0.0027721 Eh/α predicted -0.2992263E-04 ( -28.50%) displ. norm : 0.2972295 α lambda -0.4686097E-04 maximum displ.: 0.1507778 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -164.5430672 -0.164543E+03 0.423E-02 0.42 0.0 T 2 -164.5430661 0.110457E-05 0.403E-02 0.42 1.0 T 3 -164.5430708 -0.465304E-05 0.201E-02 0.42 1.0 T 4 -164.5430696 0.118321E-05 0.162E-02 0.42 1.0 T 5 -164.5430715 -0.193339E-05 0.254E-03 0.42 4.0 T 6 -164.5430716 -0.110627E-06 0.103E-03 0.42 9.8 T 7 -164.5430716 -0.880362E-09 0.869E-04 0.42 11.7 T 8 -164.5430716 -0.592391E-08 0.299E-04 0.42 34.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.045 sec * total energy : -162.4144248 Eh change -0.3523810E-04 Eh gradient norm : 0.0021477 Eh/α predicted -0.2550126E-04 ( -27.63%) displ. norm : 0.2687860 α lambda -0.3839261E-04 maximum displ.: 0.1380054 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -164.5433037 -0.164543E+03 0.374E-02 0.42 0.0 T 2 -164.5433029 0.821589E-06 0.360E-02 0.42 1.0 T 3 -164.5433062 -0.335258E-05 0.173E-02 0.42 1.0 T 4 -164.5433058 0.485835E-06 0.102E-02 0.42 1.0 T 5 -164.5433068 -0.997757E-06 0.171E-03 0.42 5.9 T 6 -164.5433068 -0.521720E-07 0.670E-04 0.42 15.2 T 7 -164.5433068 -0.144266E-08 0.512E-04 0.42 19.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.046 sec * total energy : -162.4144543 Eh change -0.2944365E-04 Eh gradient norm : 0.0019464 Eh/α predicted -0.2058439E-04 ( -30.09%) displ. norm : 0.4276967 α lambda -0.3855518E-04 maximum displ.: 0.2211763 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -164.5426834 -0.164543E+03 0.607E-02 0.42 0.0 T 2 -164.5426792 0.421544E-05 0.605E-02 0.41 1.0 T 3 -164.5426901 -0.108710E-04 0.273E-02 0.42 1.0 T 4 -164.5426869 0.317955E-05 0.200E-02 0.41 1.0 T 5 -164.5426918 -0.486765E-05 0.262E-03 0.42 3.9 T 6 -164.5426919 -0.115782E-06 0.179E-03 0.41 5.7 T 7 -164.5426919 -0.132792E-07 0.108E-03 0.41 9.4 T 8 -164.5426919 -0.489683E-08 0.470E-04 0.41 21.6 T 9 -164.5426919 -0.342246E-08 0.309E-04 0.41 32.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.047 sec * total energy : -162.4144951 Eh change -0.4077033E-04 Eh gradient norm : 0.0030682 Eh/α predicted -0.2084712E-04 ( -48.87%) displ. norm : 0.2626364 α lambda -0.4013562E-04 maximum displ.: 0.1360815 α in ANC's #3, #2, #8, ... * RMSD in coord.: 0.6166827 α energy gain -0.1752215E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8959083039713170E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010046 0.010106 0.010205 0.010386 0.010422 0.010634 0.010669 0.010948 0.011090 0.011208 0.011326 Highest eigenvalues 2.247952 2.253093 2.254738 2.371384 2.403132 2.412699 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -164.5432730 -0.164543E+03 0.370E-02 0.41 0.0 T 2 -164.5432718 0.113494E-05 0.372E-02 0.41 1.0 T 3 -164.5432757 -0.385982E-05 0.167E-02 0.41 1.0 T 4 -164.5432752 0.469923E-06 0.933E-03 0.41 1.1 T 5 -164.5432761 -0.912602E-06 0.182E-03 0.41 5.6 T 6 -164.5432762 -0.421399E-07 0.942E-04 0.41 10.8 T 7 -164.5432762 -0.290444E-08 0.703E-04 0.41 14.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.046 sec * total energy : -162.4145303 Eh change -0.3524735E-04 Eh gradient norm : 0.0032028 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0316485 α lambda -0.1803947E-04 maximum displ.: 0.0108264 α in ANC's #6, #18, #24, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -164.5436181 -0.164544E+03 0.797E-03 0.41 0.0 T 2 -164.5436170 0.108263E-05 0.106E-02 0.41 1.0 T 3 -164.5436187 -0.163984E-05 0.391E-03 0.41 2.6 T 4 -164.5436186 0.166610E-07 0.408E-03 0.41 2.5 T 5 -164.5436187 -0.934783E-07 0.739E-04 0.41 13.7 T 6 -164.5436188 -0.222630E-07 0.277E-04 0.41 36.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.043 sec * total energy : -162.4145499 Eh change -0.1956638E-04 Eh gradient norm : 0.0018928 Eh/α predicted -0.1205973E-04 ( -38.37%) displ. norm : 0.1875069 α lambda -0.6611459E-04 maximum displ.: 0.0702401 α in ANC's #6, #18, #24, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -164.5444873 -0.164544E+03 0.389E-02 0.41 0.0 T 2 -164.5444802 0.708588E-05 0.532E-02 0.42 1.0 T 3 -164.5444969 -0.167324E-04 0.169E-02 0.42 1.0 T 4 -164.5444955 0.142810E-05 0.169E-02 0.42 1.0 T 5 -164.5444970 -0.155890E-05 0.677E-03 0.42 1.5 T 6 -164.5444978 -0.726246E-06 0.114E-03 0.42 8.9 T 7 -164.5444978 -0.284753E-07 0.105E-03 0.42 9.7 T 8 -164.5444978 -0.132598E-07 0.557E-04 0.42 18.2 T 9 -164.5444978 -0.404077E-08 0.232E-04 0.42 43.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -162.4145628 Eh change -0.1295180E-04 Eh gradient norm : 0.0055516 Eh/α predicted -0.3358190E-04 ( 159.28%) displ. norm : 0.0355945 α lambda -0.5031561E-04 maximum displ.: 0.0115796 α in ANC's #11, #9, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -164.5441127 -0.164544E+03 0.122E-02 0.41 0.0 T 2 -164.5441094 0.335187E-05 0.185E-02 0.41 1.0 T 3 -164.5441146 -0.517985E-05 0.563E-03 0.41 1.8 T 4 -164.5441146 0.863633E-08 0.509E-03 0.41 2.0 T 5 -164.5441147 -0.102409E-06 0.210E-03 0.41 4.8 T 6 -164.5441147 -0.407145E-07 0.570E-04 0.41 17.8 T 7 -164.5441147 -0.105589E-08 0.254E-04 0.41 40.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4145952 Eh change -0.3240000E-04 Eh gradient norm : 0.0038140 Eh/α predicted -0.2518981E-04 ( -22.25%) displ. norm : 0.0388404 α lambda -0.3179725E-04 maximum displ.: 0.0130196 α in ANC's #6, #20, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -164.5437443 -0.164544E+03 0.988E-03 0.41 0.0 T 2 -164.5437437 0.587817E-06 0.137E-02 0.41 1.0 T 3 -164.5437450 -0.133257E-05 0.402E-03 0.41 2.5 T 4 -164.5437449 0.852860E-07 0.363E-03 0.41 2.8 T 5 -164.5437451 -0.128097E-06 0.134E-03 0.41 7.6 T 6 -164.5437451 -0.164812E-07 0.461E-04 0.41 22.0 T 7 -164.5437451 -0.142811E-08 0.302E-04 0.41 33.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4146180 Eh change -0.2274486E-04 Eh gradient norm : 0.0015839 Eh/α predicted -0.1592349E-04 ( -29.99%) displ. norm : 0.1595094 α lambda -0.3193603E-04 maximum displ.: 0.0649521 α in ANC's #6, #5, #13, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -164.5433106 -0.164543E+03 0.232E-02 0.42 0.0 T 2 -164.5433054 0.512314E-05 0.286E-02 0.41 1.0 T 3 -164.5433138 -0.836355E-05 0.118E-02 0.41 1.0 T 4 -164.5433133 0.471987E-06 0.105E-02 0.41 1.0 T 5 -164.5433144 -0.104392E-05 0.271E-03 0.41 3.7 T 6 -164.5433145 -0.888314E-07 0.987E-04 0.41 10.3 T 7 -164.5433145 -0.298039E-08 0.460E-04 0.41 22.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4146527 Eh change -0.3471608E-04 Eh gradient norm : 0.0026742 Eh/α predicted -0.1614882E-04 ( -53.48%) displ. norm : 0.2190428 α lambda -0.4995444E-04 maximum displ.: 0.0898650 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -164.5431503 -0.164543E+03 0.288E-02 0.42 0.0 T 2 -164.5431431 0.717955E-05 0.333E-02 0.41 1.0 T 3 -164.5431543 -0.111948E-04 0.156E-02 0.41 1.0 T 4 -164.5431537 0.577064E-06 0.131E-02 0.41 1.0 T 5 -164.5431554 -0.168149E-05 0.365E-03 0.41 2.8 T 6 -164.5431555 -0.119425E-06 0.957E-04 0.41 10.6 T 7 -164.5431555 -0.421448E-08 0.620E-04 0.41 16.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.043 sec * total energy : -162.4146979 Eh change -0.4523744E-04 Eh gradient norm : 0.0034914 Eh/α predicted -0.2619383E-04 ( -42.10%) displ. norm : 0.5437111 α lambda -0.1214060E-03 maximum displ.: 0.2226121 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -164.5423766 -0.164542E+03 0.695E-02 0.43 0.0 T 2 -164.5423372 0.393556E-04 0.810E-02 0.40 1.0 T 3 -164.5424014 -0.642170E-04 0.374E-02 0.42 1.0 T 4 -164.5423979 0.349777E-05 0.312E-02 0.42 1.0 T 5 -164.5424074 -0.944704E-05 0.928E-03 0.42 1.1 T 6 -164.5424081 -0.721758E-06 0.234E-03 0.42 4.3 T 7 -164.5424081 -0.300419E-07 0.149E-03 0.42 6.8 T 8 -164.5424082 -0.101067E-07 0.711E-04 0.42 14.3 T 9 -164.5424082 -0.274920E-08 0.393E-04 0.42 25.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -162.4147994 Eh change -0.1014282E-03 Eh gradient norm : 0.0044468 Eh/α predicted -0.7864950E-04 ( -22.46%) displ. norm : 0.5950113 α lambda -0.1246972E-03 maximum displ.: 0.2456527 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -164.5414297 -0.164541E+03 0.735E-02 0.44 0.0 T 2 -164.5413931 0.365970E-04 0.863E-02 0.41 1.0 T 3 -164.5414581 -0.649837E-04 0.386E-02 0.42 1.0 T 4 -164.5414534 0.468088E-05 0.319E-02 0.43 1.0 T 5 -164.5414635 -0.100593E-04 0.101E-02 0.42 1.0 T 6 -164.5414643 -0.821584E-06 0.251E-03 0.42 4.1 T 7 -164.5414643 -0.364234E-07 0.156E-03 0.42 6.5 T 8 -164.5414643 -0.588912E-08 0.782E-04 0.42 13.0 T 9 -164.5414643 -0.314662E-08 0.421E-04 0.42 24.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4149001 Eh change -0.1007220E-03 Eh gradient norm : 0.0051134 Eh/α predicted -0.8442587E-04 ( -16.18%) displ. norm : 0.4896957 α lambda -0.1391240E-03 maximum displ.: 0.2054429 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -164.5424325 -0.164542E+03 0.570E-02 0.44 0.0 T 2 -164.5424148 0.176171E-04 0.670E-02 0.42 1.0 T 3 -164.5424510 -0.362142E-04 0.294E-02 0.43 1.0 T 4 -164.5424476 0.340066E-05 0.234E-02 0.44 1.0 T 5 -164.5424536 -0.593010E-05 0.836E-03 0.43 1.2 T 6 -164.5424541 -0.562814E-06 0.193E-03 0.43 5.3 T 7 -164.5424542 -0.238817E-07 0.120E-03 0.43 8.4 T 8 -164.5424542 -0.142484E-08 0.702E-04 0.43 14.5 T 9 -164.5424542 -0.296239E-08 0.339E-04 0.43 30.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4150213 Eh change -0.1211830E-03 Eh gradient norm : 0.0040851 Eh/α predicted -0.8624865E-04 ( -28.83%) displ. norm : 0.5160166 α lambda -0.2152202E-03 maximum displ.: 0.2158593 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -164.5456008 -0.164546E+03 0.576E-02 0.45 0.0 T 2 -164.5455896 0.111181E-04 0.651E-02 0.44 1.0 T 3 -164.5456197 -0.300057E-04 0.292E-02 0.44 1.0 T 4 -164.5456160 0.367605E-05 0.211E-02 0.44 1.0 T 5 -164.5456214 -0.541413E-05 0.742E-03 0.44 1.4 T 6 -164.5456220 -0.571986E-06 0.227E-03 0.44 4.5 T 7 -164.5456220 -0.281496E-07 0.122E-03 0.44 8.3 T 8 -164.5456220 -0.219708E-08 0.807E-04 0.44 12.6 T 9 -164.5456220 -0.360009E-08 0.374E-04 0.44 27.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4151922 Eh change -0.1709357E-03 Eh gradient norm : 0.0030557 Eh/α predicted -0.1362658E-03 ( -20.28%) displ. norm : 0.6973839 α lambda -0.2073820E-03 maximum displ.: 0.2866824 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -164.5438836 -0.164544E+03 0.792E-02 0.47 0.0 T 2 -164.5438583 0.253662E-04 0.946E-02 0.45 1.0 T 3 -164.5439167 -0.584534E-04 0.386E-02 0.45 1.0 T 4 -164.5439106 0.613557E-05 0.303E-02 0.46 1.0 T 5 -164.5439195 -0.887196E-05 0.105E-02 0.45 1.0 T 6 -164.5439206 -0.115312E-05 0.302E-03 0.45 3.4 T 7 -164.5439207 -0.446320E-07 0.162E-03 0.45 6.3 T 8 -164.5439207 -0.384100E-08 0.927E-04 0.45 11.0 T 9 -164.5439207 -0.345565E-08 0.538E-04 0.45 18.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4153638 Eh change -0.1715925E-03 Eh gradient norm : 0.0052780 Eh/α predicted -0.1541228E-03 ( -10.18%) displ. norm : 0.5299295 α lambda -0.2679929E-03 maximum displ.: 0.2440202 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -164.5462284 -0.164546E+03 0.700E-02 0.46 0.0 T 2 -164.5462168 0.116456E-04 0.680E-02 0.46 1.0 T 3 -164.5462433 -0.264680E-04 0.408E-02 0.46 1.0 T 4 -164.5462420 0.127769E-05 0.220E-02 0.46 1.0 T 5 -164.5462481 -0.612165E-05 0.571E-03 0.46 1.8 T 6 -164.5462485 -0.376227E-06 0.371E-03 0.46 2.7 T 7 -164.5462486 -0.114908E-06 0.135E-03 0.46 7.5 T 8 -164.5462486 -0.113245E-07 0.619E-04 0.46 16.4 T 9 -164.5462486 -0.594878E-08 0.302E-04 0.46 33.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.4155499 Eh change -0.1860790E-03 Eh gradient norm : 0.0059975 Eh/α predicted -0.1716334E-03 ( -7.76%) displ. norm : 0.6233802 α lambda -0.1993109E-03 maximum displ.: 0.2779828 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -164.5426295 -0.164543E+03 0.735E-02 0.49 0.0 T 2 -164.5426057 0.237983E-04 0.886E-02 0.47 1.0 T 3 -164.5426566 -0.509460E-04 0.367E-02 0.47 1.0 T 4 -164.5426518 0.481803E-05 0.308E-02 0.48 1.0 T 5 -164.5426589 -0.704527E-05 0.109E-02 0.48 1.0 T 6 -164.5426602 -0.135997E-05 0.264E-03 0.47 3.9 T 7 -164.5426602 -0.327550E-07 0.141E-03 0.47 7.2 T 8 -164.5426603 -0.595043E-08 0.713E-04 0.47 14.2 T 9 -164.5426603 -0.117222E-08 0.509E-04 0.47 20.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4156993 Eh change -0.1494180E-03 Eh gradient norm : 0.0060489 Eh/α predicted -0.1383832E-03 ( -7.39%) displ. norm : 0.3930900 α lambda -0.2496735E-03 maximum displ.: 0.1951828 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -164.5432243 -0.164543E+03 0.627E-02 0.48 0.0 T 2 -164.5432190 0.528509E-05 0.569E-02 0.48 1.0 T 3 -164.5432279 -0.889254E-05 0.407E-02 0.48 1.0 T 4 -164.5432293 -0.134613E-05 0.249E-02 0.48 1.0 T 5 -164.5432333 -0.403880E-05 0.583E-03 0.48 1.7 T 6 -164.5432338 -0.437396E-06 0.206E-03 0.48 4.9 T 7 -164.5432338 -0.180728E-08 0.121E-03 0.48 8.4 T 8 -164.5432338 -0.197887E-07 0.496E-04 0.48 20.5 T 9 -164.5432338 -0.388863E-08 0.214E-04 0.48 47.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4158785 Eh change -0.1792190E-03 Eh gradient norm : 0.0047564 Eh/α predicted -0.1441271E-03 ( -19.58%) displ. norm : 0.4263019 α lambda -0.2092652E-03 maximum displ.: 0.2104649 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -164.5429992 -0.164543E+03 0.621E-02 0.48 0.0 T 2 -164.5429970 0.217553E-05 0.535E-02 0.48 1.0 T 3 -164.5430033 -0.630391E-05 0.358E-02 0.48 1.0 T 4 -164.5430043 -0.983588E-06 0.198E-02 0.48 1.0 T 5 -164.5430064 -0.208458E-05 0.296E-03 0.48 3.4 T 6 -164.5430064 -0.657595E-07 0.301E-03 0.48 3.4 T 7 -164.5430065 -0.694018E-07 0.115E-03 0.48 8.8 T 8 -164.5430065 -0.201529E-07 0.499E-04 0.48 20.4 T 9 -164.5430065 -0.278700E-08 0.228E-04 0.48 44.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4160474 Eh change -0.1688542E-03 Eh gradient norm : 0.0055069 Eh/α predicted -0.1236523E-03 ( -26.77%) displ. norm : 0.4331927 α lambda -0.2751902E-03 maximum displ.: 0.2077359 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -164.5457398 -0.164546E+03 0.805E-02 0.47 0.0 T 2 -164.5457352 0.466322E-05 0.779E-02 0.48 1.0 T 3 -164.5457481 -0.129396E-04 0.406E-02 0.48 1.0 T 4 -164.5457484 -0.283992E-06 0.170E-02 0.47 1.0 T 5 -164.5457506 -0.220572E-05 0.302E-03 0.47 3.4 T 6 -164.5457507 -0.735079E-07 0.204E-03 0.48 5.0 T 7 -164.5457507 -0.280508E-07 0.182E-03 0.48 5.6 T 8 -164.5457507 -0.239043E-07 0.503E-04 0.47 20.2 T 9 -164.5457507 -0.110770E-07 0.309E-04 0.48 32.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.4162384 Eh change -0.1910800E-03 Eh gradient norm : 0.0061539 Eh/α predicted -0.1634199E-03 ( -14.48%) displ. norm : 0.6207510 α lambda -0.2362927E-03 maximum displ.: 0.3136155 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -164.5424312 -0.164542E+03 0.863E-02 0.48 0.0 T 2 -164.5424211 0.100563E-04 0.879E-02 0.48 1.0 T 3 -164.5424451 -0.239648E-04 0.419E-02 0.48 1.0 T 4 -164.5424437 0.137319E-05 0.307E-02 0.48 1.0 T 5 -164.5424480 -0.426062E-05 0.542E-03 0.48 1.9 T 6 -164.5424483 -0.325532E-06 0.373E-03 0.48 2.7 T 7 -164.5424484 -0.708825E-07 0.142E-03 0.48 7.2 T 8 -164.5424484 -0.181378E-07 0.732E-04 0.48 13.9 T 9 -164.5424484 -0.598882E-08 0.361E-04 0.48 28.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4163795 Eh change -0.1410302E-03 Eh gradient norm : 0.0068761 Eh/α predicted -0.1636736E-03 ( 16.06%) displ. norm : 0.2518006 α lambda -0.1898168E-03 maximum displ.: 0.1197343 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -164.5455010 -0.164546E+03 0.613E-02 0.47 0.0 T 2 -164.5454893 0.117599E-04 0.762E-02 0.48 1.0 T 3 -164.5455130 -0.237769E-04 0.257E-02 0.48 1.0 T 4 -164.5455080 0.504966E-05 0.307E-02 0.47 1.0 T 5 -164.5455144 -0.643376E-05 0.375E-03 0.47 2.7 T 6 -164.5455148 -0.360593E-06 0.194E-03 0.47 5.2 T 7 -164.5455148 -0.535674E-07 0.109E-03 0.47 9.3 T 8 -164.5455148 -0.689403E-08 0.594E-04 0.47 17.1 T 9 -164.5455148 -0.282560E-08 0.323E-04 0.47 31.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.4165101 Eh change -0.1306040E-03 Eh gradient norm : 0.0038515 Eh/α predicted -0.1009292E-03 ( -22.72%) displ. norm : 0.3340189 α lambda -0.1360233E-03 maximum displ.: 0.1833597 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -164.5454401 -0.164545E+03 0.609E-02 0.47 0.0 T 2 -164.5454266 0.134838E-04 0.684E-02 0.48 1.0 T 3 -164.5454490 -0.223158E-04 0.284E-02 0.47 1.0 T 4 -164.5454445 0.450415E-05 0.342E-02 0.47 1.0 T 5 -164.5454515 -0.707677E-05 0.362E-03 0.47 2.8 T 6 -164.5454518 -0.279423E-06 0.177E-03 0.47 5.7 T 7 -164.5454518 -0.193378E-07 0.990E-04 0.47 10.3 T 8 -164.5454518 -0.752539E-08 0.549E-04 0.47 18.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -162.4166158 Eh change -0.1057619E-03 Eh gradient norm : 0.0037528 Eh/α predicted -0.7560016E-04 ( -28.52%) displ. norm : 0.3299854 α lambda -0.1480799E-03 maximum displ.: 0.1793487 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -164.5465772 -0.164547E+03 0.678E-02 0.47 0.0 T 2 -164.5465470 0.302494E-04 0.820E-02 0.47 1.0 T 3 -164.5465957 -0.487425E-04 0.333E-02 0.47 1.0 T 4 -164.5465945 0.117284E-05 0.334E-02 0.47 1.0 T 5 -164.5466000 -0.543415E-05 0.631E-03 0.47 1.6 T 6 -164.5466006 -0.669139E-06 0.187E-03 0.47 5.4 T 7 -164.5466007 -0.229843E-07 0.119E-03 0.47 8.5 T 8 -164.5466007 -0.352301E-08 0.673E-04 0.47 15.1 T 9 -164.5466007 -0.375309E-08 0.375E-04 0.47 27.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -162.4167193 Eh change -0.1034216E-03 Eh gradient norm : 0.0036943 Eh/α predicted -0.8210305E-04 ( -20.61%) displ. norm : 0.3352661 α lambda -0.9297474E-04 maximum displ.: 0.1881774 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -164.5453730 -0.164545E+03 0.548E-02 0.47 0.0 T 2 -164.5453605 0.124970E-04 0.578E-02 0.47 1.0 T 3 -164.5453809 -0.203857E-04 0.295E-02 0.47 1.0 T 4 -164.5453806 0.339584E-06 0.288E-02 0.47 1.0 T 5 -164.5453847 -0.409126E-05 0.501E-03 0.47 2.0 T 6 -164.5453850 -0.361622E-06 0.150E-03 0.47 6.8 T 7 -164.5453850 -0.119669E-07 0.913E-04 0.47 11.1 T 8 -164.5453851 -0.297251E-08 0.323E-04 0.47 31.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.043 sec * total energy : -162.4167769 Eh change -0.5764105E-04 Eh gradient norm : 0.0031603 Eh/α predicted -0.5171355E-04 ( -10.28%) displ. norm : 0.1493414 α lambda -0.5520774E-04 maximum displ.: 0.0757302 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -164.5470453 -0.164547E+03 0.361E-02 0.47 0.0 T 2 -164.5470370 0.834580E-05 0.450E-02 0.47 1.0 T 3 -164.5470520 -0.150289E-04 0.180E-02 0.47 1.0 T 4 -164.5470519 0.117917E-06 0.160E-02 0.47 1.0 T 5 -164.5470530 -0.116413E-05 0.460E-03 0.47 2.2 T 6 -164.5470533 -0.274289E-06 0.106E-03 0.47 9.5 T 7 -164.5470533 -0.102459E-07 0.749E-04 0.47 13.6 T 8 -164.5470533 -0.106868E-08 0.436E-04 0.47 23.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4168105 Eh change -0.3360386E-04 Eh gradient norm : 0.0028910 Eh/α predicted -0.2822336E-04 ( -16.01%) displ. norm : 0.0916502 α lambda -0.3402411E-04 maximum displ.: 0.0541029 α in ANC's #1, #5, #28, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -164.5476639 -0.164548E+03 0.195E-02 0.47 0.0 T 2 -164.5476637 0.155264E-06 0.198E-02 0.47 1.0 T 3 -164.5476652 -0.143527E-05 0.990E-03 0.47 1.0 T 4 -164.5476649 0.214760E-06 0.759E-03 0.47 1.3 T 5 -164.5476653 -0.410259E-06 0.204E-03 0.47 5.0 T 6 -164.5476654 -0.495113E-07 0.655E-04 0.47 15.5 T 7 -164.5476654 -0.451382E-08 0.448E-04 0.47 22.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.4168344 Eh change -0.2391161E-04 Eh gradient norm : 0.0022780 Eh/α predicted -0.1715654E-04 ( -28.25%) displ. norm : 0.1212569 α lambda -0.3852156E-04 maximum displ.: 0.0736270 α in ANC's #1, #5, #28, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -164.5475445 -0.164548E+03 0.251E-02 0.47 0.0 T 2 -164.5475441 0.433826E-06 0.269E-02 0.47 1.0 T 3 -164.5475462 -0.211778E-05 0.121E-02 0.47 1.0 T 4 -164.5475461 0.124054E-06 0.344E-03 0.47 2.9 T 5 -164.5475464 -0.357686E-06 0.147E-03 0.47 6.9 T 6 -164.5475464 -0.785752E-08 0.557E-04 0.47 18.2 T 7 -164.5475465 -0.405015E-08 0.342E-04 0.47 29.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -162.4168600 Eh change -0.2563555E-04 Eh gradient norm : 0.0022152 Eh/α predicted -0.1954635E-04 ( -23.75%) displ. norm : 0.1115311 α lambda -0.3035825E-04 maximum displ.: 0.0585558 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -164.5479793 -0.164548E+03 0.203E-02 0.48 0.0 T 2 -164.5479789 0.348323E-06 0.210E-02 0.47 1.0 T 3 -164.5479802 -0.131140E-05 0.100E-02 0.47 1.0 T 4 -164.5479801 0.118737E-06 0.442E-03 0.48 2.3 T 5 -164.5479804 -0.271507E-06 0.112E-03 0.47 9.1 T 6 -164.5479804 -0.113689E-07 0.783E-04 0.47 13.0 T 7 -164.5479804 -0.462956E-08 0.333E-04 0.47 30.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4168826 Eh change -0.2252207E-04 Eh gradient norm : 0.0021828 Eh/α predicted -0.1536898E-04 ( -31.76%) displ. norm : 0.1444822 α lambda -0.3974278E-04 maximum displ.: 0.0907855 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.7153474 α energy gain -0.2387507E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9039743662580667E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010045 0.010089 0.010234 0.010471 0.010521 0.010626 0.010809 0.010986 0.011106 0.011250 0.011441 Highest eigenvalues 2.248996 2.253909 2.256460 2.380313 2.403127 2.409747 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -164.5470410 -0.164547E+03 0.240E-02 0.48 0.0 T 2 -164.5470399 0.109709E-05 0.257E-02 0.48 1.0 T 3 -164.5470428 -0.289561E-05 0.132E-02 0.48 1.0 T 4 -164.5470420 0.747070E-06 0.912E-03 0.48 1.1 T 5 -164.5470430 -0.987536E-06 0.287E-03 0.48 3.5 T 6 -164.5470431 -0.118253E-06 0.755E-04 0.48 13.4 T 7 -164.5470431 -0.447957E-08 0.473E-04 0.48 21.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -162.4169124 Eh change -0.2984493E-04 Eh gradient norm : 0.0024681 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0308070 α lambda -0.2112160E-04 maximum displ.: 0.0182911 α in ANC's #1, #2, #19, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -164.5473785 -0.164547E+03 0.638E-03 0.48 0.0 T 2 -164.5473786 -0.604325E-07 0.470E-03 0.48 2.2 T 3 -164.5473785 0.442589E-07 0.458E-03 0.48 2.2 T 4 -164.5473787 -0.116000E-06 0.212E-03 0.48 4.8 T 5 -164.5473787 -0.378220E-07 0.669E-04 0.48 15.2 T 6 -164.5473787 -0.273616E-08 0.310E-04 0.48 32.8 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.042 sec * total energy : -162.4169299 Eh change -0.1751333E-04 Eh gradient norm : 0.0012759 Eh/α predicted -0.1076844E-04 ( -38.51%) displ. norm : 0.1192181 α lambda -0.3120824E-04 maximum displ.: 0.0714483 α in ANC's #1, #2, #19, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -164.5476987 -0.164548E+03 0.226E-02 0.48 0.0 T 2 -164.5476985 0.138113E-06 0.189E-02 0.48 1.0 T 3 -164.5476989 -0.362391E-06 0.175E-02 0.48 1.0 T 4 -164.5476998 -0.888771E-06 0.730E-03 0.48 1.4 T 5 -164.5477003 -0.569901E-06 0.239E-03 0.48 4.2 T 6 -164.5477004 -0.319515E-07 0.928E-04 0.48 10.9 T 7 -164.5477004 -0.917478E-08 0.360E-04 0.48 28.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4169521 Eh change -0.2217660E-04 Eh gradient norm : 0.0022200 Eh/α predicted -0.1698984E-04 ( -23.39%) displ. norm : 0.0409895 α lambda -0.1644463E-04 maximum displ.: 0.0255640 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -164.5474860 -0.164547E+03 0.883E-03 0.48 0.0 T 2 -164.5474853 0.719352E-06 0.103E-02 0.48 1.0 T 3 -164.5474863 -0.107291E-05 0.475E-03 0.48 2.1 T 4 -164.5474864 -0.105427E-07 0.480E-03 0.48 2.1 T 5 -164.5474865 -0.114967E-06 0.663E-04 0.48 15.3 T 6 -164.5474865 -0.698770E-08 0.387E-04 0.48 26.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.042 sec * total energy : -162.4169617 Eh change -0.9615929E-05 Eh gradient norm : 0.0019767 Eh/α predicted -0.8237441E-05 ( -14.34%) displ. norm : 0.0707872 α lambda -0.1765438E-04 maximum displ.: 0.0458790 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -164.5470244 -0.164547E+03 0.124E-02 0.48 0.0 T 2 -164.5470242 0.157661E-06 0.132E-02 0.48 1.0 T 3 -164.5470250 -0.790812E-06 0.655E-03 0.48 1.6 T 4 -164.5470250 0.672302E-07 0.593E-03 0.48 1.7 T 5 -164.5470251 -0.163655E-06 0.162E-03 0.48 6.3 T 6 -164.5470252 -0.255667E-07 0.558E-04 0.48 18.2 T 7 -164.5470252 -0.152860E-08 0.272E-04 0.48 37.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.4169820 Eh change -0.2032194E-04 Eh gradient norm : 0.0010306 Eh/α predicted -0.8847096E-05 ( -56.47%) displ. norm : 0.1335253 α lambda -0.2108334E-04 maximum displ.: 0.0867583 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -164.5468533 -0.164547E+03 0.208E-02 0.49 0.0 T 2 -164.5468523 0.994564E-06 0.217E-02 0.48 1.0 T 3 -164.5468545 -0.227011E-05 0.117E-02 0.48 1.0 T 4 -164.5468544 0.165892E-06 0.102E-02 0.49 1.0 T 5 -164.5468549 -0.551792E-06 0.259E-03 0.49 3.9 T 6 -164.5468550 -0.663672E-07 0.674E-04 0.48 15.1 T 7 -164.5468550 -0.990951E-09 0.397E-04 0.48 25.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4170078 Eh change -0.2574771E-04 Eh gradient norm : 0.0014367 Eh/α predicted -0.1062793E-04 ( -58.72%) displ. norm : 0.2010630 α lambda -0.2544088E-04 maximum displ.: 0.1305568 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -164.5468017 -0.164547E+03 0.298E-02 0.49 0.0 T 2 -164.5468003 0.139250E-05 0.302E-02 0.49 1.0 T 3 -164.5468034 -0.309490E-05 0.160E-02 0.49 1.0 T 4 -164.5468030 0.406522E-06 0.134E-02 0.49 1.0 T 5 -164.5468039 -0.885579E-06 0.262E-03 0.49 3.9 T 6 -164.5468040 -0.916004E-07 0.901E-04 0.49 11.3 T 7 -164.5468040 0.206708E-08 0.623E-04 0.49 16.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -162.4170410 Eh change -0.3321514E-04 Eh gradient norm : 0.0017877 Eh/α predicted -0.1295371E-04 ( -61.00%) displ. norm : 0.2739568 α lambda -0.3322921E-04 maximum displ.: 0.1775856 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -164.5468571 -0.164547E+03 0.363E-02 0.50 0.0 T 2 -164.5468567 0.482183E-06 0.289E-02 0.49 1.0 T 3 -164.5468579 -0.122750E-05 0.241E-02 0.50 1.0 T 4 -164.5468585 -0.619076E-06 0.126E-02 0.50 1.0 T 5 -164.5468597 -0.123190E-05 0.234E-03 0.50 4.3 T 6 -164.5468598 -0.757736E-07 0.110E-03 0.50 9.3 T 7 -164.5468598 -0.268653E-08 0.621E-04 0.50 16.3 T 8 -164.5468598 -0.485014E-08 0.312E-04 0.50 32.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.4170849 Eh change -0.4387586E-04 Eh gradient norm : 0.0016571 Eh/α predicted -0.1717044E-04 ( -60.87%) displ. norm : 0.3654331 α lambda -0.4157556E-04 maximum displ.: 0.2373883 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -164.5469257 -0.164547E+03 0.491E-02 0.51 0.0 T 2 -164.5469248 0.911803E-06 0.412E-02 0.50 1.0 T 3 -164.5469278 -0.297340E-05 0.300E-02 0.50 1.0 T 4 -164.5469285 -0.736569E-06 0.149E-02 0.51 1.0 T 5 -164.5469299 -0.142445E-05 0.206E-03 0.50 4.9 T 6 -164.5469300 -0.795338E-07 0.139E-03 0.50 7.3 T 7 -164.5469300 -0.939232E-08 0.954E-04 0.50 10.6 T 8 -164.5469300 -0.644357E-08 0.461E-04 0.50 22.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4171393 Eh change -0.5443893E-04 Eh gradient norm : 0.0013379 Eh/α predicted -0.2202306E-04 ( -59.55%) displ. norm : 0.4396367 α lambda -0.4414616E-04 maximum displ.: 0.2858755 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -164.5468380 -0.164547E+03 0.575E-02 0.51 0.0 T 2 -164.5468378 0.269045E-06 0.426E-02 0.51 1.0 T 3 -164.5468373 0.485474E-06 0.383E-02 0.51 1.0 T 4 -164.5468412 -0.391844E-05 0.141E-02 0.51 1.0 T 5 -164.5468430 -0.183461E-05 0.243E-03 0.51 4.2 T 6 -164.5468432 -0.134051E-06 0.166E-03 0.51 6.1 T 7 -164.5468432 -0.531520E-08 0.107E-03 0.51 9.5 T 8 -164.5468432 -0.931223E-08 0.506E-04 0.51 20.1 T 9 -164.5468432 -0.405669E-08 0.232E-04 0.51 43.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.4171971 Eh change -0.5781396E-04 Eh gradient norm : 0.0014582 Eh/α predicted -0.2396961E-04 ( -58.54%) displ. norm : 0.4867084 α lambda -0.4449999E-04 maximum displ.: 0.3174203 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -164.5468533 -0.164547E+03 0.640E-02 0.52 0.0 T 2 -164.5468535 -0.255600E-06 0.477E-02 0.52 1.0 T 3 -164.5468536 -0.482078E-07 0.418E-02 0.52 1.0 T 4 -164.5468569 -0.327330E-05 0.175E-02 0.52 1.0 T 5 -164.5468595 -0.268819E-05 0.248E-03 0.52 4.1 T 6 -164.5468597 -0.156302E-06 0.196E-03 0.52 5.2 T 7 -164.5468597 -0.189905E-07 0.115E-03 0.52 8.8 T 8 -164.5468597 -0.856323E-08 0.542E-04 0.52 18.7 T 9 -164.5468597 -0.528416E-08 0.268E-04 0.52 37.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4172514 Eh change -0.5430991E-04 Eh gradient norm : 0.0016027 Eh/α predicted -0.2459415E-04 ( -54.72%) displ. norm : 0.4373945 α lambda -0.3743327E-04 maximum displ.: 0.2887626 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -164.5473596 -0.164547E+03 0.597E-02 0.53 0.0 T 2 -164.5473577 0.184413E-05 0.493E-02 0.52 1.0 T 3 -164.5473612 -0.344123E-05 0.370E-02 0.52 1.0 T 4 -164.5473620 -0.810228E-06 0.228E-02 0.52 1.0 T 5 -164.5473660 -0.396541E-05 0.260E-03 0.52 3.9 T 6 -164.5473661 -0.149713E-06 0.197E-03 0.52 5.2 T 7 -164.5473661 -0.466639E-07 0.123E-03 0.52 8.3 T 8 -164.5473662 -0.289555E-08 0.413E-04 0.52 24.6 T 9 -164.5473662 -0.376042E-08 0.290E-04 0.52 35.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4172972 Eh change -0.4571785E-04 Eh gradient norm : 0.0014225 Eh/α predicted -0.2031329E-04 ( -55.57%) displ. norm : 0.4404593 α lambda -0.3758987E-04 maximum displ.: 0.2928226 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -164.5478621 -0.164548E+03 0.583E-02 0.53 0.0 T 2 -164.5478614 0.718505E-06 0.455E-02 0.52 1.0 T 3 -164.5478630 -0.157853E-05 0.386E-02 0.53 1.0 T 4 -164.5478655 -0.254402E-05 0.182E-02 0.53 1.0 T 5 -164.5478685 -0.296899E-05 0.291E-03 0.53 3.5 T 6 -164.5478687 -0.162230E-06 0.201E-03 0.53 5.0 T 7 -164.5478687 -0.315464E-07 0.100E-03 0.53 10.1 T 8 -164.5478687 -0.446968E-08 0.441E-04 0.53 23.0 T 9 -164.5478687 -0.447943E-08 0.303E-04 0.53 33.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4173440 Eh change -0.4679351E-04 Eh gradient norm : 0.0010875 Eh/α predicted -0.2041674E-04 ( -56.37%) displ. norm : 0.5032398 α lambda -0.4096083E-04 maximum displ.: 0.3349355 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -164.5477580 -0.164548E+03 0.701E-02 0.53 0.0 T 2 -164.5477546 0.344200E-05 0.602E-02 0.53 1.0 T 3 -164.5477618 -0.726190E-05 0.427E-02 0.53 1.0 T 4 -164.5477620 -0.206992E-06 0.257E-02 0.53 1.0 T 5 -164.5477673 -0.532352E-05 0.379E-03 0.53 2.7 T 6 -164.5477676 -0.261490E-06 0.229E-03 0.53 4.4 T 7 -164.5477677 -0.517533E-07 0.140E-03 0.53 7.2 T 8 -164.5477677 -0.515277E-08 0.486E-04 0.53 20.9 T 9 -164.5477677 -0.373407E-08 0.347E-04 0.53 29.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4173953 Eh change -0.5137871E-04 Eh gradient norm : 0.0016567 Eh/α predicted -0.2278893E-04 ( -55.65%) displ. norm : 0.5596644 α lambda -0.4875164E-04 maximum displ.: 0.3716907 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -164.5486533 -0.164549E+03 0.773E-02 0.54 0.0 T 2 -164.5486504 0.294134E-05 0.650E-02 0.53 1.0 T 3 -164.5486587 -0.828932E-05 0.471E-02 0.53 1.0 T 4 -164.5486604 -0.177573E-05 0.230E-02 0.53 1.0 T 5 -164.5486651 -0.470920E-05 0.437E-03 0.53 2.3 T 6 -164.5486654 -0.283956E-06 0.259E-03 0.53 3.9 T 7 -164.5486655 -0.784220E-07 0.144E-03 0.53 7.0 T 8 -164.5486655 -0.628341E-08 0.559E-04 0.53 18.1 T 9 -164.5486655 -0.456527E-08 0.409E-04 0.53 24.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4174524 Eh change -0.5709522E-04 Eh gradient norm : 0.0020171 Eh/α predicted -0.2777053E-04 ( -51.36%) displ. norm : 0.4866502 α lambda -0.5871434E-04 maximum displ.: 0.3209456 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -164.5472959 -0.164547E+03 0.675E-02 0.54 0.0 T 2 -164.5472949 0.102476E-05 0.529E-02 0.53 1.0 T 3 -164.5472968 -0.186792E-05 0.448E-02 0.53 1.0 T 4 -164.5473000 -0.325211E-05 0.188E-02 0.53 1.0 T 5 -164.5473035 -0.345303E-05 0.344E-03 0.53 2.9 T 6 -164.5473037 -0.198910E-06 0.204E-03 0.53 5.0 T 7 -164.5473037 -0.436238E-07 0.123E-03 0.53 8.2 T 8 -164.5473037 -0.486295E-08 0.468E-04 0.53 21.7 T 9 -164.5473037 -0.431641E-08 0.308E-04 0.53 32.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4174963 Eh change -0.4387080E-04 Eh gradient norm : 0.0032883 Eh/α predicted -0.3631308E-04 ( -17.23%) displ. norm : 0.4148728 α lambda -0.5541496E-04 maximum displ.: 0.2722499 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -164.5476991 -0.164548E+03 0.591E-02 0.54 0.0 T 2 -164.5476981 0.957628E-06 0.487E-02 0.53 1.0 T 3 -164.5477014 -0.326305E-05 0.361E-02 0.54 1.0 T 4 -164.5477023 -0.857285E-06 0.136E-02 0.54 1.0 T 5 -164.5477044 -0.215362E-05 0.270E-03 0.53 3.8 T 6 -164.5477045 -0.116836E-06 0.150E-03 0.53 6.8 T 7 -164.5477046 -0.377364E-07 0.118E-03 0.53 8.6 T 8 -164.5477046 -0.354956E-08 0.352E-04 0.53 28.8 T 9 -164.5477046 -0.202061E-08 0.230E-04 0.53 44.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4175445 Eh change -0.4822027E-04 Eh gradient norm : 0.0034151 Eh/α predicted -0.3247733E-04 ( -32.65%) displ. norm : 0.5107719 α lambda -0.8462459E-04 maximum displ.: 0.3296603 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -164.5487131 -0.164549E+03 0.743E-02 0.54 0.0 T 2 -164.5487123 0.742400E-06 0.601E-02 0.53 1.0 T 3 -164.5487164 -0.405164E-05 0.465E-02 0.54 1.0 T 4 -164.5487190 -0.265281E-05 0.836E-03 0.54 1.2 T 5 -164.5487210 -0.194987E-05 0.283E-03 0.54 3.6 T 6 -164.5487210 -0.413776E-07 0.183E-03 0.54 5.5 T 7 -164.5487211 -0.473104E-07 0.127E-03 0.54 8.0 T 8 -164.5487211 -0.776376E-08 0.426E-04 0.54 23.8 T 9 -164.5487211 -0.426147E-08 0.238E-04 0.54 42.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4176163 Eh change -0.7174939E-04 Eh gradient norm : 0.0018112 Eh/α predicted -0.5335418E-04 ( -25.64%) displ. norm : 0.9668665 α lambda -0.8826057E-04 maximum displ.: 0.6262596 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -164.5456486 -0.164546E+03 0.139E-01 0.56 0.0 T 2 -164.5456469 0.161748E-05 0.110E-01 0.54 1.0 T 3 -164.5456566 -0.963049E-05 0.903E-02 0.55 1.0 T 4 -164.5456678 -0.112800E-04 0.155E-02 0.55 1.0 T 5 -164.5456742 -0.631092E-05 0.521E-03 0.55 1.9 T 6 -164.5456743 -0.157470E-06 0.358E-03 0.55 2.8 T 7 -164.5456744 -0.113600E-06 0.216E-03 0.55 4.7 T 8 -164.5456745 -0.452637E-07 0.824E-04 0.55 12.3 T 9 -164.5456745 -0.144296E-07 0.441E-04 0.55 23.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4177253 Eh change -0.1090146E-03 Eh gradient norm : 0.0037758 Eh/α predicted -0.6247011E-04 ( -42.70%) displ. norm : 0.5741191 α lambda -0.1011228E-03 maximum displ.: 0.3633450 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -164.5475003 -0.164548E+03 0.854E-02 0.56 0.0 T 2 -164.5474987 0.155446E-05 0.730E-02 0.55 1.0 T 3 -164.5475077 -0.898669E-05 0.528E-02 0.56 1.0 T 4 -164.5475093 -0.155013E-05 0.956E-03 0.56 1.1 T 5 -164.5475133 -0.405025E-05 0.320E-03 0.56 3.2 T 6 -164.5475133 -0.138609E-07 0.216E-03 0.56 4.7 T 7 -164.5475134 -0.630272E-07 0.108E-03 0.56 9.4 T 8 -164.5475134 -0.144565E-07 0.579E-04 0.56 17.5 T 9 -164.5475134 -0.270299E-08 0.277E-04 0.56 36.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4178054 Eh change -0.8007042E-04 Eh gradient norm : 0.0023035 Eh/α predicted -0.6722927E-04 ( -16.04%) displ. norm : 0.7296834 α lambda -0.1076792E-03 maximum displ.: 0.4758836 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -164.5458119 -0.164546E+03 0.103E-01 0.57 0.0 T 2 -164.5458114 0.500664E-06 0.860E-02 0.56 1.0 T 3 -164.5458221 -0.107015E-04 0.640E-02 0.57 1.0 T 4 -164.5458244 -0.232411E-05 0.114E-02 0.57 1.0 T 5 -164.5458301 -0.564678E-05 0.424E-03 0.57 2.4 T 6 -164.5458302 -0.956937E-07 0.255E-03 0.57 4.0 T 7 -164.5458302 -0.243408E-07 0.190E-03 0.57 5.3 T 8 -164.5458302 -0.264780E-07 0.674E-04 0.57 15.1 T 9 -164.5458302 -0.100011E-07 0.308E-04 0.57 33.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4179037 Eh change -0.9830689E-04 Eh gradient norm : 0.0052025 Eh/α predicted -0.8250878E-04 ( -16.07%) displ. norm : 0.6628666 α lambda -0.1572801E-03 maximum displ.: 0.4298915 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -164.5484607 -0.164548E+03 0.911E-02 0.59 0.0 T 2 -164.5484597 0.106546E-05 0.817E-02 0.58 1.0 T 3 -164.5484753 -0.156207E-04 0.539E-02 0.58 1.0 T 4 -164.5484723 0.293733E-05 0.170E-02 0.59 1.0 T 5 -164.5484809 -0.861161E-05 0.727E-03 0.58 1.4 T 6 -164.5484816 -0.619770E-06 0.214E-03 0.58 4.7 T 7 -164.5484816 -0.451888E-07 0.161E-03 0.58 6.3 T 8 -164.5484816 -0.124317E-07 0.671E-04 0.58 15.1 T 9 -164.5484816 -0.806995E-08 0.295E-04 0.58 34.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4180237 Eh change -0.1200506E-03 Eh gradient norm : 0.0073933 Eh/α predicted -0.1131963E-03 ( -5.71%) displ. norm : 0.5470749 α lambda -0.1418541E-03 maximum displ.: 0.3541600 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -164.5483786 -0.164548E+03 0.756E-02 0.60 0.0 T 2 -164.5483794 -0.734365E-06 0.647E-02 0.59 1.0 T 3 -164.5483871 -0.766939E-05 0.470E-02 0.59 1.0 T 4 -164.5483847 0.236493E-05 0.233E-02 0.59 1.0 T 5 -164.5483923 -0.760865E-05 0.534E-03 0.59 1.9 T 6 -164.5483928 -0.541054E-06 0.173E-03 0.59 5.9 T 7 -164.5483929 -0.415436E-07 0.147E-03 0.59 6.9 T 8 -164.5483929 -0.895278E-08 0.578E-04 0.59 17.6 T 9 -164.5483929 -0.711694E-08 0.263E-04 0.59 38.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.043 sec * total energy : -162.4181507 Eh change -0.1269477E-03 Eh gradient norm : 0.0080008 Eh/α predicted -0.9215944E-04 ( -27.40%) displ. norm : 0.5196569 α lambda -0.2926946E-03 maximum displ.: 0.2818938 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -164.5580048 -0.164558E+03 0.732E-02 0.61 0.0 T 2 -164.5579950 0.980405E-05 0.804E-02 0.59 1.0 T 3 -164.5580364 -0.413367E-04 0.451E-02 0.60 1.0 T 4 -164.5580350 0.139104E-05 0.253E-02 0.60 1.0 T 5 -164.5580447 -0.975199E-05 0.740E-03 0.60 1.4 T 6 -164.5580452 -0.499444E-06 0.258E-03 0.60 3.9 T 7 -164.5580453 -0.879054E-07 0.175E-03 0.60 5.8 T 8 -164.5580453 -0.173013E-07 0.101E-03 0.60 10.1 T 9 -164.5580454 -0.139134E-07 0.302E-04 0.60 33.7 T 10 -164.5580454 -0.597851E-09 0.251E-04 0.60 40.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -162.4183039 Eh change -0.1531936E-03 Eh gradient norm : 0.0074077 Eh/α predicted -0.1858699E-03 ( 21.33%) displ. norm : 0.6570269 α lambda -0.3277707E-03 maximum displ.: 0.4306775 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -164.5513983 -0.164551E+03 0.948E-02 0.61 0.0 T 2 -164.5513878 0.104773E-04 0.903E-02 0.60 1.0 T 3 -164.5514151 -0.272479E-04 0.581E-02 0.60 1.0 T 4 -164.5514122 0.285167E-05 0.387E-02 0.61 1.0 T 5 -164.5514261 -0.139072E-04 0.777E-03 0.60 1.3 T 6 -164.5514272 -0.104540E-05 0.290E-03 0.60 3.5 T 7 -164.5514272 -0.794943E-07 0.201E-03 0.60 5.1 T 8 -164.5514273 -0.740437E-08 0.811E-04 0.60 12.5 T 9 -164.5514273 -0.131455E-07 0.426E-04 0.60 23.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.4185831 Eh change -0.2792808E-03 Eh gradient norm : 0.0078112 Eh/α predicted -0.2346360E-03 ( -15.99%) displ. norm : 0.5846050 α lambda -0.3845655E-03 maximum displ.: 0.3596703 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -164.5444543 -0.164544E+03 0.966E-02 0.61 0.0 T 2 -164.5444160 0.382927E-04 0.121E-01 0.60 1.0 T 3 -164.5445018 -0.858522E-04 0.471E-02 0.60 1.0 T 4 -164.5444933 0.856162E-05 0.389E-02 0.60 1.0 T 5 -164.5445058 -0.125456E-04 0.138E-02 0.60 1.0 T 6 -164.5445085 -0.266838E-05 0.309E-03 0.60 3.3 T 7 -164.5445085 -0.548378E-07 0.216E-03 0.60 4.7 T 8 -164.5445086 -0.280801E-07 0.104E-03 0.60 9.7 T 9 -164.5445086 -0.989851E-08 0.597E-04 0.60 17.0 T 10 -164.5445086 -0.205353E-08 0.238E-04 0.60 42.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -162.4188796 Eh change -0.2964475E-03 Eh gradient norm : 0.0131307 Eh/α predicted -0.2580036E-03 ( -12.97%) displ. norm : 0.4499366 α lambda -0.3767296E-03 maximum displ.: 0.2130842 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -164.5418521 -0.164542E+03 0.955E-02 0.59 0.0 T 2 -164.5417844 0.677029E-04 0.145E-01 0.59 1.0 T 3 -164.5419238 -0.139460E-03 0.383E-02 0.59 1.0 T 4 -164.5419198 0.398650E-05 0.337E-02 0.59 1.0 T 5 -164.5419250 -0.517626E-05 0.174E-02 0.59 1.0 T 6 -164.5419292 -0.416317E-05 0.287E-03 0.59 3.5 T 7 -164.5419292 -0.424088E-07 0.223E-03 0.59 4.6 T 8 -164.5419293 -0.453026E-07 0.121E-03 0.59 8.4 T 9 -164.5419293 -0.991884E-08 0.584E-04 0.59 17.4 T 10 -164.5419293 -0.216323E-08 0.244E-04 0.59 41.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -162.4191758 Eh change -0.2962498E-03 Eh gradient norm : 0.0132880 Eh/α predicted -0.2265013E-03 ( -23.54%) displ. norm : 0.5824904 α lambda -0.4456426E-03 maximum displ.: 0.2956187 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -164.5434918 -0.164543E+03 0.981E-02 0.59 0.0 T 2 -164.5434435 0.482943E-04 0.134E-01 0.57 1.0 T 3 -164.5435549 -0.111422E-03 0.431E-02 0.58 1.0 T 4 -164.5435473 0.756649E-05 0.378E-02 0.58 1.0 T 5 -164.5435572 -0.980881E-05 0.152E-02 0.58 1.0 T 6 -164.5435608 -0.363750E-05 0.283E-03 0.58 3.6 T 7 -164.5435608 -0.355068E-07 0.212E-03 0.58 4.8 T 8 -164.5435609 -0.418039E-07 0.113E-03 0.58 9.0 T 9 -164.5435609 -0.142749E-07 0.526E-04 0.58 19.3 T 10 -164.5435609 -0.172074E-08 0.255E-04 0.58 39.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.042 sec * total energy : -162.4195708 Eh change -0.3949491E-03 Eh gradient norm : 0.0132592 Eh/α predicted -0.2984268E-03 ( -24.44%) displ. norm : 0.5853445 α lambda -0.7565095E-03 maximum displ.: 0.2799869 α in ANC's #3, #8, #1, ... * RMSD in coord.: 1.1133984 α energy gain -0.2688211E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9571858671939576E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010156 0.010234 0.010344 0.010568 0.010651 0.010862 0.010911 0.011105 0.011229 0.011363 0.011644 Highest eigenvalues 2.249656 2.251969 2.252188 2.384884 2.398610 2.406456 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -164.5523765 -0.164552E+03 0.102E-01 0.56 0.0 T 2 -164.5523477 0.288225E-04 0.137E-01 0.55 1.0 T 3 -164.5524806 -0.132966E-03 0.434E-02 0.55 1.0 T 4 -164.5524725 0.815702E-05 0.349E-02 0.55 1.0 T 5 -164.5524813 -0.883717E-05 0.177E-02 0.55 1.0 T 6 -164.5524860 -0.468247E-05 0.438E-03 0.55 2.3 T 7 -164.5524863 -0.246407E-06 0.215E-03 0.55 4.7 T 8 -164.5524863 -0.863125E-08 0.150E-03 0.55 6.8 T 9 -164.5524863 -0.476290E-07 0.616E-04 0.55 16.5 T 10 -164.5524863 -0.295961E-08 0.389E-04 0.55 26.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -162.4200148 Eh change -0.4440456E-03 Eh gradient norm : 0.0108049 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1056941 α lambda -0.3565555E-03 maximum displ.: 0.0424819 α in ANC's #42, #11, #3, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -164.5529417 -0.164553E+03 0.352E-02 0.56 0.0 T 2 -164.5529421 -0.364095E-06 0.347E-02 0.55 1.0 T 3 -164.5529457 -0.364545E-05 0.196E-02 0.56 1.0 T 4 -164.5529448 0.949556E-06 0.120E-02 0.56 1.0 T 5 -164.5529465 -0.172153E-05 0.298E-03 0.56 3.4 T 6 -164.5529466 -0.103125E-06 0.158E-03 0.56 6.4 T 7 -164.5529466 -0.232204E-07 0.671E-04 0.56 15.1 T 8 -164.5529466 -0.158391E-08 0.447E-04 0.56 22.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4202938 Eh change -0.2789841E-03 Eh gradient norm : 0.0038510 Eh/α predicted -0.1802711E-03 ( -35.38%) displ. norm : 0.2937205 α lambda -0.5874455E-03 maximum displ.: 0.1091894 α in ANC's #11, #42, #41, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -164.5526894 -0.164553E+03 0.815E-02 0.56 0.0 T 2 -164.5526882 0.119185E-05 0.754E-02 0.55 1.0 T 3 -164.5527073 -0.190657E-04 0.535E-02 0.56 1.0 T 4 -164.5527015 0.579683E-05 0.229E-02 0.56 1.0 T 5 -164.5527151 -0.136548E-04 0.846E-03 0.56 1.2 T 6 -164.5527160 -0.850052E-06 0.245E-03 0.56 4.1 T 7 -164.5527161 -0.102185E-06 0.167E-03 0.56 6.1 T 8 -164.5527161 0.441042E-08 0.112E-03 0.56 9.1 T 9 -164.5527161 -0.247826E-07 0.460E-04 0.56 22.1 T 10 -164.5527161 -0.351335E-08 0.216E-04 0.56 46.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -162.4206201 Eh change -0.3263275E-03 Eh gradient norm : 0.0153992 Eh/α predicted -0.3190630E-03 ( -2.23%) displ. norm : 0.1826485 α lambda -0.3064197E-03 maximum displ.: 0.0776910 α in ANC's #11, #42, #3, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -164.5527792 -0.164553E+03 0.495E-02 0.57 0.0 T 2 -164.5527724 0.680278E-05 0.552E-02 0.56 1.0 T 3 -164.5527882 -0.157549E-04 0.236E-02 0.57 1.0 T 4 -164.5527864 0.180909E-05 0.234E-02 0.57 1.0 T 5 -164.5527893 -0.299118E-05 0.518E-03 0.57 2.0 T 6 -164.5527898 -0.438833E-06 0.189E-03 0.57 5.4 T 7 -164.5527898 -0.187358E-07 0.898E-04 0.57 11.3 T 8 -164.5527898 -0.624928E-08 0.503E-04 0.57 20.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4208339 Eh change -0.2137175E-03 Eh gradient norm : 0.0148893 Eh/α predicted -0.1583889E-03 ( -25.89%) displ. norm : 0.3010184 α lambda -0.5409970E-03 maximum displ.: 0.1189417 α in ANC's #11, #3, #16, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -164.5534847 -0.164553E+03 0.637E-02 0.57 0.0 T 2 -164.5534873 -0.255505E-05 0.545E-02 0.56 1.0 T 3 -164.5535014 -0.141579E-04 0.428E-02 0.57 1.0 T 4 -164.5535046 -0.318893E-05 0.265E-02 0.57 1.0 T 5 -164.5535122 -0.760672E-05 0.746E-03 0.57 1.4 T 6 -164.5535128 -0.555179E-06 0.281E-03 0.57 3.6 T 7 -164.5535132 -0.368924E-06 0.140E-03 0.57 7.3 T 8 -164.5535132 -0.470538E-08 0.938E-04 0.57 10.8 T 9 -164.5535132 -0.122522E-07 0.455E-04 0.57 22.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4212156 Eh change -0.3817913E-03 Eh gradient norm : 0.0064325 Eh/α predicted -0.2950218E-03 ( -22.73%) displ. norm : 0.3611222 α lambda -0.3579803E-03 maximum displ.: 0.1302549 α in ANC's #11, #3, #27, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -164.5516155 -0.164552E+03 0.784E-02 0.57 0.0 T 2 -164.5516045 0.110230E-04 0.591E-02 0.56 1.0 T 3 -164.5516036 0.921644E-06 0.566E-02 0.57 1.0 T 4 -164.5516284 -0.248577E-04 0.319E-02 0.57 1.0 T 5 -164.5516408 -0.123439E-04 0.576E-03 0.57 1.8 T 6 -164.5516420 -0.120143E-05 0.230E-03 0.56 4.4 T 7 -164.5516421 -0.856352E-07 0.168E-03 0.56 6.0 T 8 -164.5516421 -0.109297E-07 0.101E-03 0.57 10.1 T 9 -164.5516421 -0.193674E-07 0.443E-04 0.56 22.9 T 10 -164.5516421 -0.232086E-08 0.173E-04 0.56 58.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.042 sec * total energy : -162.4214463 Eh change -0.2306674E-03 Eh gradient norm : 0.0079638 Eh/α predicted -0.2023540E-03 ( -12.27%) displ. norm : 0.2502457 α lambda -0.3195835E-03 maximum displ.: 0.0929429 α in ANC's #3, #27, #5, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -164.5538283 -0.164554E+03 0.496E-02 0.55 0.0 T 2 -164.5538234 0.496994E-05 0.446E-02 0.55 1.0 T 3 -164.5538379 -0.145061E-04 0.320E-02 0.55 1.0 T 4 -164.5538395 -0.164540E-05 0.235E-02 0.55 1.0 T 5 -164.5538449 -0.541841E-05 0.421E-03 0.55 2.4 T 6 -164.5538454 -0.453250E-06 0.165E-03 0.55 6.2 T 7 -164.5538454 -0.407272E-07 0.117E-03 0.55 8.7 T 8 -164.5538454 -0.793884E-08 0.713E-04 0.55 14.2 T 9 -164.5538454 -0.126020E-07 0.389E-04 0.55 26.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.4215946 Eh change -0.1482396E-03 Eh gradient norm : 0.0096283 Eh/α predicted -0.1698039E-03 ( 14.55%) displ. norm : 0.2645325 α lambda -0.1983239E-03 maximum displ.: 0.1037630 α in ANC's #3, #27, #11, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -164.5526447 -0.164553E+03 0.568E-02 0.55 0.0 T 2 -164.5526378 0.691848E-05 0.447E-02 0.54 1.0 T 3 -164.5526473 -0.948855E-05 0.352E-02 0.55 1.0 T 4 -164.5526568 -0.954826E-05 0.191E-02 0.55 1.0 T 5 -164.5526615 -0.465042E-05 0.467E-03 0.55 2.2 T 6 -164.5526620 -0.476616E-06 0.190E-03 0.54 5.3 T 7 -164.5526620 -0.359455E-07 0.111E-03 0.55 9.2 T 8 -164.5526620 0.156777E-08 0.637E-04 0.55 15.9 T 9 -164.5526620 -0.134579E-07 0.292E-04 0.55 34.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4217304 Eh change -0.1358320E-03 Eh gradient norm : 0.0045663 Eh/α predicted -0.1061018E-03 ( -21.89%) displ. norm : 0.2622111 α lambda 0.2034855E-04 maximum displ.: 0.1028157 α in ANC's #3, #27, #11, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -164.5502998 -0.164550E+03 0.570E-02 0.54 0.0 T 2 -164.5502934 0.641223E-05 0.445E-02 0.53 1.0 T 3 -164.5503023 -0.892452E-05 0.359E-02 0.54 1.0 T 4 -164.5503131 -0.107772E-04 0.241E-02 0.54 1.0 T 5 -164.5503189 -0.582684E-05 0.490E-03 0.54 2.1 T 6 -164.5503195 -0.628121E-06 0.198E-03 0.54 5.1 T 7 -164.5503196 -0.418879E-07 0.109E-03 0.54 9.3 T 8 -164.5503196 0.523531E-08 0.642E-04 0.54 15.8 T 9 -164.5503196 -0.155146E-07 0.329E-04 0.54 30.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4216848 Eh change 0.4553669E-04 Eh gradient norm : 0.0114578 Eh/α predicted 0.1087036E-04 ( -76.13%) displ. norm : 0.1285441 α lambda -0.2787823E-03 maximum displ.: 0.0566216 α in ANC's #11, #15, #18, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -164.5541604 -0.164554E+03 0.335E-02 0.53 0.0 T 2 -164.5541583 0.208667E-05 0.376E-02 0.54 1.0 T 3 -164.5541696 -0.113057E-04 0.189E-02 0.53 1.0 T 4 -164.5541680 0.161658E-05 0.150E-02 0.53 1.0 T 5 -164.5541705 -0.247530E-05 0.499E-03 0.53 2.0 T 6 -164.5541711 -0.574493E-06 0.134E-03 0.53 7.6 T 7 -164.5541711 -0.407851E-07 0.797E-04 0.53 12.7 T 8 -164.5541711 0.256099E-08 0.489E-04 0.53 20.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4218667 Eh change -0.1818662E-03 Eh gradient norm : 0.0035421 Eh/α predicted -0.1416954E-03 ( -22.09%) displ. norm : 0.1831846 α lambda -0.1439761E-03 maximum displ.: 0.0788314 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -164.5553223 -0.164555E+03 0.372E-02 0.52 0.0 T 2 -164.5553126 0.969124E-05 0.516E-02 0.52 1.0 T 3 -164.5553324 -0.198251E-04 0.145E-02 0.52 1.0 T 4 -164.5553296 0.280500E-05 0.118E-02 0.52 1.0 T 5 -164.5553326 -0.300360E-05 0.354E-03 0.52 2.9 T 6 -164.5553328 -0.223381E-06 0.141E-03 0.52 7.2 T 7 -164.5553328 -0.992500E-08 0.742E-04 0.52 13.7 T 8 -164.5553328 -0.164286E-08 0.470E-04 0.52 21.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -162.4219778 Eh change -0.1110627E-03 Eh gradient norm : 0.0035883 Eh/α predicted -0.7440461E-04 ( -33.01%) displ. norm : 0.3200145 α lambda -0.1624557E-03 maximum displ.: 0.1418699 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -164.5552856 -0.164555E+03 0.616E-02 0.50 0.0 T 2 -164.5552588 0.268181E-04 0.793E-02 0.50 1.0 T 3 -164.5553091 -0.503033E-04 0.259E-02 0.50 1.0 T 4 -164.5553014 0.766582E-05 0.191E-02 0.50 1.0 T 5 -164.5553099 -0.845756E-05 0.500E-03 0.50 2.0 T 6 -164.5553103 -0.375600E-06 0.161E-03 0.50 6.3 T 7 -164.5553103 -0.140969E-08 0.101E-03 0.50 10.0 T 8 -164.5553103 -0.724776E-08 0.521E-04 0.50 19.5 T 9 -164.5553103 -0.680305E-08 0.338E-04 0.50 30.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4221022 Eh change -0.1244467E-03 Eh gradient norm : 0.0044317 Eh/α predicted -0.8954673E-04 ( -28.04%) displ. norm : 0.3511947 α lambda -0.1339812E-03 maximum displ.: 0.1615174 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -164.5540688 -0.164554E+03 0.647E-02 0.48 0.0 T 2 -164.5540413 0.274957E-04 0.750E-02 0.48 1.0 T 3 -164.5540909 -0.496328E-04 0.302E-02 0.48 1.0 T 4 -164.5540851 0.579124E-05 0.246E-02 0.48 1.0 T 5 -164.5540927 -0.757002E-05 0.486E-03 0.48 2.1 T 6 -164.5540932 -0.463118E-06 0.180E-03 0.48 5.7 T 7 -164.5540932 -0.502013E-09 0.133E-03 0.48 7.6 T 8 -164.5540932 -0.123197E-07 0.892E-04 0.48 11.4 T 9 -164.5540932 -0.709198E-08 0.367E-04 0.48 27.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4222051 Eh change -0.1028517E-03 Eh gradient norm : 0.0035870 Eh/α predicted -0.7525370E-04 ( -26.83%) displ. norm : 0.2987799 α lambda -0.9432135E-04 maximum displ.: 0.1403075 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -164.5533945 -0.164553E+03 0.522E-02 0.48 0.0 T 2 -164.5533801 0.143508E-04 0.540E-02 0.47 1.0 T 3 -164.5534057 -0.255372E-04 0.270E-02 0.47 1.0 T 4 -164.5534036 0.210699E-05 0.224E-02 0.48 1.0 T 5 -164.5534083 -0.468286E-05 0.331E-03 0.47 3.1 T 6 -164.5534086 -0.301995E-06 0.151E-03 0.47 6.7 T 7 -164.5534086 -0.101207E-07 0.105E-03 0.47 9.7 T 8 -164.5534086 -0.902162E-08 0.609E-04 0.47 16.7 T 9 -164.5534086 -0.560726E-08 0.293E-04 0.47 34.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4222755 Eh change -0.7045333E-04 Eh gradient norm : 0.0037098 Eh/α predicted -0.5137165E-04 ( -27.08%) displ. norm : 0.2344591 α lambda -0.6778833E-04 maximum displ.: 0.1118285 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -164.5537065 -0.164554E+03 0.377E-02 0.47 0.0 T 2 -164.5537026 0.387834E-05 0.329E-02 0.47 1.0 T 3 -164.5537092 -0.654062E-05 0.222E-02 0.47 1.0 T 4 -164.5537099 -0.724460E-06 0.159E-02 0.47 1.0 T 5 -164.5537122 -0.225906E-05 0.219E-03 0.47 4.6 T 6 -164.5537123 -0.151429E-06 0.107E-03 0.47 9.5 T 7 -164.5537123 -0.158226E-07 0.687E-04 0.47 14.8 T 8 -164.5537123 -0.522360E-08 0.339E-04 0.47 29.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -162.4223276 Eh change -0.5205480E-04 Eh gradient norm : 0.0034143 Eh/α predicted -0.3575787E-04 ( -31.31%) displ. norm : 0.2280945 α lambda -0.6335593E-04 maximum displ.: 0.1107761 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -164.5543655 -0.164554E+03 0.355E-02 0.47 0.0 T 2 -164.5543655 0.396581E-07 0.257E-02 0.47 1.0 T 3 -164.5543646 0.900379E-06 0.246E-02 0.47 1.0 T 4 -164.5543679 -0.330540E-05 0.110E-02 0.47 1.0 T 5 -164.5543694 -0.155134E-05 0.253E-03 0.47 4.0 T 6 -164.5543695 -0.735977E-07 0.102E-03 0.47 10.0 T 7 -164.5543695 -0.286493E-07 0.592E-04 0.47 17.1 T 8 -164.5543695 -0.328902E-08 0.266E-04 0.47 38.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4223752 Eh change -0.4759816E-04 Eh gradient norm : 0.0022699 Eh/α predicted -0.3333159E-04 ( -29.97%) displ. norm : 0.2272216 α lambda -0.5291889E-04 maximum displ.: 0.1134972 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -164.5545451 -0.164555E+03 0.376E-02 0.48 0.0 T 2 -164.5545448 0.381301E-06 0.312E-02 0.47 1.0 T 3 -164.5545468 -0.200348E-05 0.242E-02 0.47 1.0 T 4 -164.5545478 -0.100158E-05 0.831E-03 0.48 1.2 T 5 -164.5545489 -0.114834E-05 0.257E-03 0.47 4.0 T 6 -164.5545490 -0.388074E-07 0.123E-03 0.47 8.2 T 7 -164.5545490 -0.315476E-07 0.556E-04 0.47 18.3 T 8 -164.5545490 -0.219700E-10 0.358E-04 0.47 28.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4224153 Eh change -0.4011845E-04 Eh gradient norm : 0.0019940 Eh/α predicted -0.2782655E-04 ( -30.64%) displ. norm : 0.3415941 α lambda -0.4950840E-04 maximum displ.: 0.1720417 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -164.5545407 -0.164555E+03 0.626E-02 0.48 0.0 T 2 -164.5545347 0.595415E-05 0.635E-02 0.47 1.0 T 3 -164.5545490 -0.143350E-04 0.328E-02 0.48 1.0 T 4 -164.5545491 -0.207172E-07 0.124E-02 0.48 1.0 T 5 -164.5545515 -0.242501E-05 0.342E-03 0.48 3.0 T 6 -164.5545515 -0.592393E-07 0.224E-03 0.48 4.5 T 7 -164.5545516 -0.686259E-07 0.923E-04 0.48 11.0 T 8 -164.5545516 -0.366950E-08 0.606E-04 0.48 16.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4224648 Eh change -0.4954727E-04 Eh gradient norm : 0.0033484 Eh/α predicted -0.2604248E-04 ( -47.44%) displ. norm : 0.1649708 α lambda -0.3728490E-04 maximum displ.: 0.0823175 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -164.5544040 -0.164554E+03 0.328E-02 0.48 0.0 T 2 -164.5544013 0.266935E-05 0.364E-02 0.48 1.0 T 3 -164.5544062 -0.487252E-05 0.156E-02 0.48 1.0 T 4 -164.5544060 0.127297E-06 0.893E-03 0.48 1.1 T 5 -164.5544066 -0.593642E-06 0.199E-03 0.48 5.1 T 6 -164.5544067 -0.436789E-07 0.938E-04 0.48 10.8 T 7 -164.5544067 -0.461247E-08 0.541E-04 0.48 18.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.043 sec * total energy : -162.4224972 Eh change -0.3237358E-04 Eh gradient norm : 0.0027675 Eh/α predicted -0.1915299E-04 ( -40.84%) displ. norm : 0.3340211 α lambda -0.7919226E-04 maximum displ.: 0.1608082 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -164.5543245 -0.164554E+03 0.670E-02 0.48 0.0 T 2 -164.5543147 0.977054E-05 0.726E-02 0.48 1.0 T 3 -164.5543326 -0.178432E-04 0.324E-02 0.48 1.0 T 4 -164.5543324 0.214922E-06 0.171E-02 0.48 1.0 T 5 -164.5543346 -0.222581E-05 0.388E-03 0.48 2.6 T 6 -164.5543348 -0.148937E-06 0.195E-03 0.48 5.2 T 7 -164.5543348 -0.249307E-07 0.114E-03 0.48 8.9 T 8 -164.5543348 -0.741380E-08 0.519E-04 0.48 19.6 T 9 -164.5543348 -0.149021E-08 0.281E-04 0.48 36.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.4225510 Eh change -0.5378156E-04 Eh gradient norm : 0.0025997 Eh/α predicted -0.4401637E-04 ( -18.16%) displ. norm : 0.2557714 α lambda -0.3784940E-04 maximum displ.: 0.1267197 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -164.5534350 -0.164553E+03 0.469E-02 0.48 0.0 T 2 -164.5534323 0.272068E-05 0.423E-02 0.48 1.0 T 3 -164.5534368 -0.454573E-05 0.273E-02 0.48 1.0 T 4 -164.5534380 -0.115104E-05 0.160E-02 0.48 1.0 T 5 -164.5534393 -0.137365E-05 0.309E-03 0.48 3.3 T 6 -164.5534394 -0.943415E-07 0.154E-03 0.48 6.6 T 7 -164.5534395 -0.117372E-07 0.712E-04 0.48 14.3 T 8 -164.5534395 -0.530773E-08 0.405E-04 0.48 25.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.4225790 Eh change -0.2801545E-04 Eh gradient norm : 0.0021045 Eh/α predicted -0.2016593E-04 ( -28.02%) displ. norm : 0.2580791 α lambda -0.4035405E-04 maximum displ.: 0.1260604 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -164.5539398 -0.164554E+03 0.443E-02 0.48 0.0 T 2 -164.5539389 0.886902E-06 0.327E-02 0.48 1.0 T 3 -164.5539365 0.232894E-05 0.321E-02 0.48 1.0 T 4 -164.5539415 -0.492049E-05 0.151E-02 0.48 1.0 T 5 -164.5539426 -0.117911E-05 0.258E-03 0.48 3.9 T 6 -164.5539427 -0.610840E-07 0.140E-03 0.48 7.2 T 7 -164.5539427 -0.882130E-08 0.676E-04 0.48 15.0 T 8 -164.5539427 -0.533876E-08 0.378E-04 0.48 26.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4226104 Eh change -0.3136980E-04 Eh gradient norm : 0.0019468 Eh/α predicted -0.2152345E-04 ( -31.39%) displ. norm : 0.5037508 α lambda -0.4639172E-04 maximum displ.: 0.2526851 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -164.5527021 -0.164553E+03 0.832E-02 0.48 0.0 T 2 -164.5526986 0.344836E-05 0.528E-02 0.48 1.0 T 3 -164.5526221 0.765092E-04 0.697E-02 0.48 1.0 T 4 -164.5527075 -0.854005E-04 0.309E-02 0.48 1.0 T 5 -164.5527122 -0.463755E-05 0.342E-03 0.48 3.0 T 6 -164.5527123 -0.151508E-06 0.242E-03 0.48 4.2 T 7 -164.5527123 -0.324920E-07 0.929E-04 0.48 10.9 T 8 -164.5527123 -0.922361E-08 0.711E-04 0.48 14.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.4226533 Eh change -0.4287646E-04 Eh gradient norm : 0.0034028 Eh/α predicted -0.2581614E-04 ( -39.79%) displ. norm : 0.1305151 α lambda -0.3181906E-04 maximum displ.: 0.0678772 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -164.5551881 -0.164555E+03 0.227E-02 0.48 0.0 T 2 -164.5551877 0.352853E-06 0.184E-02 0.48 1.0 T 3 -164.5551880 -0.326356E-06 0.154E-02 0.48 1.0 T 4 -164.5551887 -0.663795E-06 0.713E-03 0.48 1.4 T 5 -164.5551891 -0.359368E-06 0.124E-03 0.48 8.2 T 6 -164.5551891 -0.294206E-07 0.550E-04 0.48 18.5 T 7 -164.5551891 -0.177343E-08 0.407E-04 0.48 25.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4226737 Eh change -0.2045748E-04 Eh gradient norm : 0.0024717 Eh/α predicted -0.1618185E-04 ( -20.90%) displ. norm : 0.1335888 α lambda 0.3921183E-05 maximum displ.: 0.0695041 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -164.5575322 -0.164558E+03 0.232E-02 0.48 0.0 T 2 -164.5575318 0.370788E-06 0.186E-02 0.48 1.0 T 3 -164.5575321 -0.299512E-06 0.157E-02 0.48 1.0 T 4 -164.5575328 -0.719961E-06 0.736E-03 0.48 1.4 T 5 -164.5575332 -0.378041E-06 0.127E-03 0.48 8.0 T 6 -164.5575332 -0.304058E-07 0.568E-04 0.48 17.9 T 7 -164.5575332 -0.177246E-08 0.409E-04 0.48 24.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4226726 Eh change 0.1136702E-05 Eh gradient norm : 0.0034850 Eh/α predicted 0.1991836E-05 ( 75.23%) displ. norm : 0.2019078 α lambda -0.3837581E-04 maximum displ.: 0.1049236 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -164.5548364 -0.164555E+03 0.348E-02 0.48 0.0 T 2 -164.5548361 0.316967E-06 0.254E-02 0.48 1.0 T 3 -164.5548345 0.153811E-05 0.249E-02 0.48 1.0 T 4 -164.5548377 -0.316502E-05 0.137E-02 0.48 1.0 T 5 -164.5548388 -0.105836E-05 0.200E-03 0.48 5.1 T 6 -164.5548388 -0.457569E-07 0.109E-03 0.48 9.4 T 7 -164.5548388 -0.589182E-08 0.481E-04 0.48 21.1 T 8 -164.5548388 -0.148691E-08 0.216E-04 0.48 47.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.4226997 Eh change -0.2712437E-04 Eh gradient norm : 0.0018749 Eh/α predicted -0.1997045E-04 ( -26.37%) displ. norm : 0.2954112 α lambda -0.2580863E-04 maximum displ.: 0.1523247 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -164.5527548 -0.164553E+03 0.500E-02 0.48 0.0 T 2 -164.5527543 0.544236E-06 0.358E-02 0.47 1.0 T 3 -164.5527512 0.304866E-05 0.350E-02 0.48 1.0 T 4 -164.5527567 -0.546180E-05 0.180E-02 0.48 1.0 T 5 -164.5527587 -0.201084E-05 0.235E-03 0.48 4.3 T 6 -164.5527588 -0.831103E-07 0.140E-03 0.47 7.3 T 7 -164.5527588 -0.605380E-08 0.731E-04 0.47 13.9 T 8 -164.5527588 -0.543886E-08 0.279E-04 0.48 36.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227218 Eh change -0.2209517E-04 Eh gradient norm : 0.0024797 Eh/α predicted -0.1340972E-04 ( -39.31%) displ. norm : 0.1130664 α lambda -0.1966820E-04 maximum displ.: 0.0608965 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -164.5533331 -0.164553E+03 0.183E-02 0.47 0.0 T 2 -164.5533335 -0.326032E-06 0.121E-02 0.47 1.0 T 3 -164.5533331 0.377088E-06 0.133E-02 0.47 1.0 T 4 -164.5533336 -0.534087E-06 0.259E-03 0.47 3.9 T 5 -164.5533337 -0.773921E-07 0.110E-03 0.47 9.2 T 6 -164.5533337 -0.442890E-08 0.446E-04 0.47 22.7 T 7 -164.5533337 -0.303311E-08 0.296E-04 0.47 34.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227381 Eh change -0.1624554E-04 Eh gradient norm : 0.0018792 Eh/α predicted -0.9963854E-05 ( -38.67%) displ. norm : 0.3029789 α lambda -0.3709320E-04 maximum displ.: 0.1593782 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -164.5560397 -0.164556E+03 0.480E-02 0.47 0.0 T 2 -164.5560411 -0.138910E-05 0.302E-02 0.46 1.0 T 3 -164.5560378 0.334555E-05 0.369E-02 0.47 1.0 T 4 -164.5560418 -0.400474E-05 0.581E-03 0.47 1.7 T 5 -164.5560423 -0.518091E-06 0.224E-03 0.47 4.5 T 6 -164.5560423 -0.249456E-07 0.997E-04 0.46 10.2 T 7 -164.5560423 -0.106764E-07 0.697E-04 0.47 14.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227627 Eh change -0.2463897E-04 Eh gradient norm : 0.0025568 Eh/α predicted -0.1930787E-04 ( -21.64%) displ. norm : 0.2060216 α lambda -0.1850522E-04 maximum displ.: 0.1085856 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -164.5547922 -0.164555E+03 0.326E-02 0.46 0.0 T 2 -164.5547924 -0.194510E-06 0.199E-02 0.46 1.0 T 3 -164.5547842 0.818836E-05 0.262E-02 0.46 1.0 T 4 -164.5547929 -0.870531E-05 0.781E-03 0.46 1.3 T 5 -164.5547933 -0.315180E-06 0.112E-03 0.46 9.0 T 6 -164.5547933 -0.100192E-07 0.772E-04 0.46 13.1 T 7 -164.5547933 -0.340785E-08 0.381E-04 0.46 26.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227751 Eh change -0.1239463E-04 Eh gradient norm : 0.0023747 Eh/α predicted -0.9646725E-05 ( -22.17%) displ. norm : 0.2013943 α lambda 0.1241081E-05 maximum displ.: 0.1061385 α in ANC's #2, #3, #8, ... * RMSD in coord.: 0.6093790 α energy gain -0.3204304E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9316439220360712E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010146 0.010220 0.010344 0.010503 0.010567 0.010649 0.010873 0.011035 0.011235 0.011312 0.011614 Highest eigenvalues 2.250218 2.252674 2.254397 2.367854 2.394094 2.400179 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -164.5532559 -0.164553E+03 0.319E-02 0.46 0.0 T 2 -164.5532562 -0.255801E-06 0.193E-02 0.46 1.0 T 3 -164.5532491 0.704368E-05 0.242E-02 0.46 1.0 T 4 -164.5532566 -0.745639E-05 0.755E-03 0.46 1.3 T 5 -164.5532569 -0.315893E-06 0.113E-03 0.46 9.0 T 6 -164.5532569 -0.101358E-07 0.749E-04 0.46 13.6 T 7 -164.5532569 -0.341805E-08 0.376E-04 0.46 27.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227735 Eh change 0.1559334E-05 Eh gradient norm : 0.0036634 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0198618 α lambda -0.1511861E-04 maximum displ.: 0.0061886 α in ANC's #7, #32, #19, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -164.5542644 -0.164554E+03 0.757E-03 0.46 0.0 T 2 -164.5542646 -0.250218E-06 0.760E-03 0.46 1.3 T 3 -164.5542648 -0.189464E-06 0.396E-03 0.46 2.6 T 4 -164.5542648 0.242021E-07 0.209E-03 0.46 4.9 T 5 -164.5542648 -0.493133E-07 0.108E-03 0.46 9.4 T 6 -164.5542648 -0.540402E-08 0.282E-04 0.46 36.0 T 7 -164.5542648 -0.185690E-08 0.163E-04 0.46 62.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227882 Eh change -0.1465705E-04 Eh gradient norm : 0.0010541 Eh/α predicted -0.1135025E-04 ( -22.56%) displ. norm : 0.0381498 α lambda -0.8037693E-05 maximum displ.: 0.0150561 α in ANC's #7, #19, #10, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -164.5550094 -0.164555E+03 0.111E-02 0.46 0.0 T 2 -164.5550093 0.356386E-07 0.138E-02 0.46 1.0 T 3 -164.5550101 -0.766347E-06 0.431E-03 0.46 2.4 T 4 -164.5550100 0.105052E-06 0.384E-03 0.46 2.6 T 5 -164.5550101 -0.132003E-06 0.860E-04 0.46 11.8 T 6 -164.5550101 -0.722616E-08 0.471E-04 0.46 21.6 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.042 sec * total energy : -162.4227949 Eh change -0.6720969E-05 Eh gradient norm : 0.0013708 Eh/α predicted -0.4027413E-05 ( -40.08%) displ. norm : 0.0416008 α lambda -0.5105761E-05 maximum displ.: 0.0179913 α in ANC's #7, #19, #10, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -164.5548533 -0.164555E+03 0.998E-03 0.46 0.0 T 2 -164.5548531 0.165923E-06 0.114E-02 0.46 1.0 T 3 -164.5548536 -0.522177E-06 0.432E-03 0.46 2.4 T 4 -164.5548535 0.117397E-06 0.409E-03 0.46 2.5 T 5 -164.5548537 -0.140898E-06 0.587E-04 0.46 17.3 T 6 -164.5548537 -0.116977E-07 0.329E-04 0.46 30.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.046 sec * total energy : -162.4228013 Eh change -0.6386485E-05 Eh gradient norm : 0.0012070 Eh/α predicted -0.2559205E-05 ( -59.93%) displ. norm : 0.1184944 α lambda -0.1190092E-04 maximum displ.: 0.0520582 α in ANC's #7, #19, #4, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -164.5543008 -0.164554E+03 0.260E-02 0.46 0.0 T 2 -164.5542998 0.103177E-05 0.275E-02 0.46 1.0 T 3 -164.5543030 -0.319268E-05 0.117E-02 0.46 1.0 T 4 -164.5543021 0.848512E-06 0.125E-02 0.46 1.0 T 5 -164.5543032 -0.110232E-05 0.156E-03 0.46 6.5 T 6 -164.5543033 -0.823822E-07 0.843E-04 0.46 12.0 T 7 -164.5543033 -0.316598E-08 0.431E-04 0.46 23.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.043 sec * total energy : -162.4228123 Eh change -0.1096556E-04 Eh gradient norm : 0.0008495 Eh/α predicted -0.5988077E-05 ( -45.39%) displ. norm : 0.0928053 α lambda -0.6542619E-05 maximum displ.: 0.0426676 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -164.5541640 -0.164554E+03 0.183E-02 0.46 0.0 T 2 -164.5541639 0.122396E-06 0.163E-02 0.46 1.0 T 3 -164.5541646 -0.707504E-06 0.104E-02 0.46 1.0 T 4 -164.5541644 0.163981E-06 0.570E-03 0.46 1.8 T 5 -164.5541648 -0.374084E-06 0.994E-04 0.46 10.2 T 6 -164.5541648 -0.208287E-07 0.504E-04 0.46 20.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.042 sec * total energy : -162.4228172 Eh change -0.4933673E-05 Eh gradient norm : 0.0010220 Eh/α predicted -0.3285109E-05 ( -33.41%) displ. norm : 0.0972270 α lambda -0.7595728E-05 maximum displ.: 0.0456490 α in ANC's #7, #1, #4, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -164.5542115 -0.164554E+03 0.201E-02 0.46 0.0 T 2 -164.5542110 0.544489E-06 0.175E-02 0.46 1.0 T 3 -164.5542117 -0.768655E-06 0.111E-02 0.46 1.0 T 4 -164.5542115 0.239650E-06 0.113E-02 0.46 1.0 T 5 -164.5542122 -0.739852E-06 0.106E-03 0.46 9.6 T 6 -164.5542123 -0.138123E-07 0.488E-04 0.46 20.8 T 7 -164.5542123 -0.575454E-09 0.280E-04 0.46 36.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.043 sec * total energy : -162.4228240 Eh change -0.6819557E-05 Eh gradient norm : 0.0009197 Eh/α predicted -0.3817052E-05 ( -44.03%) displ. norm : 0.0891562 α lambda -0.7272976E-05 maximum displ.: 0.0428945 α in ANC's #7, #1, #4, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -164.5543740 -0.164554E+03 0.162E-02 0.45 0.0 T 2 -164.5543740 0.488546E-07 0.116E-02 0.45 1.0 T 3 -164.5543737 0.267901E-06 0.110E-02 0.45 1.0 T 4 -164.5543741 -0.394484E-06 0.659E-03 0.45 1.5 T 5 -164.5543744 -0.270929E-06 0.864E-04 0.45 11.7 T 6 -164.5543744 -0.935859E-08 0.404E-04 0.45 25.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.042 sec * total energy : -162.4228322 Eh change -0.8149642E-05 Eh gradient norm : 0.0007001 Eh/α predicted -0.3649697E-05 ( -55.22%) displ. norm : 0.1215410 α lambda -0.7678481E-05 maximum displ.: 0.0582943 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -164.5544375 -0.164554E+03 0.211E-02 0.45 0.0 T 2 -164.5544375 -0.149605E-07 0.150E-02 0.45 1.0 T 3 -164.5544371 0.355989E-06 0.147E-02 0.45 1.0 T 4 -164.5544378 -0.638313E-06 0.513E-03 0.45 2.0 T 5 -164.5544380 -0.188258E-06 0.118E-03 0.45 8.6 T 6 -164.5544380 -0.146958E-07 0.488E-04 0.45 20.8 T 7 -164.5544380 -0.179568E-08 0.258E-04 0.45 39.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.042 sec * total energy : -162.4228406 Eh change -0.8438421E-05 Eh gradient norm : 0.0007557 Eh/α predicted -0.3865440E-05 ( -54.19%) displ. norm : 0.1279965 α lambda -0.6296906E-05 maximum displ.: 0.0612248 α in ANC's #7, #3, #1, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -164.5543871 -0.164554E+03 0.220E-02 0.45 0.0 T 2 -164.5543868 0.332348E-06 0.194E-02 0.45 1.0 T 3 -164.5543875 -0.757687E-06 0.123E-02 0.45 1.0 T 4 -164.5543876 -0.126654E-06 0.469E-03 0.45 2.2 T 5 -164.5543879 -0.204059E-06 0.962E-04 0.45 10.6 T 6 -164.5543879 -0.914429E-08 0.505E-04 0.45 20.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.042 sec * total energy : -162.4228478 Eh change -0.7166618E-05 Eh gradient norm : 0.0008323 Eh/α predicted -0.3172551E-05 ( -55.73%) displ. norm : 0.1445680 α lambda -0.6629427E-05 maximum displ.: 0.0686788 α in ANC's #7, #3, #1, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -164.5542609 -0.164554E+03 0.245E-02 0.45 0.0 T 2 -164.5542601 0.783790E-06 0.243E-02 0.45 1.0 T 3 -164.5542618 -0.170989E-05 0.125E-02 0.45 1.0 T 4 -164.5542618 0.362193E-07 0.545E-03 0.45 1.9 T 5 -164.5542621 -0.320143E-06 0.106E-03 0.45 9.6 T 6 -164.5542621 -0.123690E-07 0.555E-04 0.45 18.3 T 7 -164.5542621 -0.321961E-08 0.327E-04 0.45 31.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.043 sec * total energy : -162.4228552 Eh change -0.7481003E-05 Eh gradient norm : 0.0006882 Eh/α predicted -0.3348535E-05 ( -55.24%) displ. norm : 0.1409180 α lambda -0.5942276E-05 maximum displ.: 0.0656065 α in ANC's #7, #3, #1, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -164.5541615 -0.164554E+03 0.252E-02 0.45 0.0 T 2 -164.5541603 0.121076E-05 0.283E-02 0.45 1.0 T 3 -164.5541632 -0.285221E-05 0.111E-02 0.45 1.0 T 4 -164.5541627 0.405334E-06 0.715E-03 0.45 1.4 T 5 -164.5541633 -0.577811E-06 0.127E-03 0.45 8.0 T 6 -164.5541634 -0.275212E-07 0.547E-04 0.45 18.6 T 7 -164.5541634 -0.123987E-08 0.336E-04 0.45 30.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.043 sec * total energy : -162.4228617 Eh change -0.6430143E-05 Eh gradient norm : 0.0005201 Eh/α predicted -0.2997846E-05 ( -53.38%) displ. norm : 0.1081850 α lambda -0.4240433E-05 maximum displ.: 0.0518777 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -164.5540968 -0.164554E+03 0.187E-02 0.44 0.0 T 2 -164.5540962 0.620571E-06 0.207E-02 0.45 1.0 T 3 -164.5540978 -0.163958E-05 0.829E-03 0.45 1.2 T 4 -164.5540975 0.285203E-06 0.560E-03 0.44 1.8 T 5 -164.5540979 -0.379724E-06 0.882E-04 0.44 11.5 T 6 -164.5540979 -0.189844E-07 0.438E-04 0.45 23.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.042 sec * total energy : -162.4228664 Eh change -0.4756496E-05 Eh gradient norm : 0.0005256 Eh/α predicted -0.2134460E-05 ( -55.13%) displ. norm : 0.0917332 α lambda -0.4150845E-05 maximum displ.: 0.0479665 α in ANC's #3, #1, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 163 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0454055 Eh -28.4924 kcal/mol total RMSD : 2.6572396 a0 1.4062 Å total power (kW/mol): -0.7313619 (step) -3.9145 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 30.454 sec optimizer setup ... 0 min, 0.001 sec ( 0.002%) model hessian ... 0 min, 0.612 sec ( 2.010%) ANC generation ... 0 min, 0.057 sec ( 0.186%) coordinate transformation ... 0 min, 0.010 sec ( 0.033%) single point calculation ... 0 min, 29.645 sec ( 97.342%) optimization log ... 0 min, 0.054 sec ( 0.177%) hessian update ... 0 min, 0.013 sec ( 0.042%) rational function ... 0 min, 0.039 sec ( 0.127%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -2.04109588714361 3.05383862489326 6.80173339854863 Mo -1.73974342520429 1.63348084328394 5.51926805257392 N -2.90242842346120 0.40115342525644 6.46681042157378 C -2.16805380117679 -0.24019734246297 7.54185210849127 C -1.23471821886223 0.75910784646923 8.22349789626602 N -0.35118046294684 1.38848708660508 7.21598601784524 C 0.11272850153660 2.70535154557198 7.69794036336137 C -1.09122482604500 3.65666575314220 7.70406537160965 C 0.81325519929400 0.50656256267032 6.94057667692109 C 0.82630107376054 0.21253281445514 5.44172216584343 N -0.56945703578912 0.10634619197006 5.08742442487432 H -0.78289802518318 4.65627060414866 7.36398476149614 H -1.52095417131833 3.76875258131371 8.71322791106796 H 0.85974200149921 3.06838965904726 6.98626542058941 H 0.56435345952563 2.61197894603596 8.69291014567842 H 1.37223437456137 -0.71569055118624 5.24032793620879 H 1.31390425399723 1.03587543192912 4.88776479489244 H 0.69359097527226 -0.43540208527264 7.48120663104621 H 1.74339051496801 0.97751793148369 7.26622474209764 H -2.84236061718686 -0.65758016565759 8.29925740404384 H -1.58156107465184 -1.07717051320179 7.12279933970475 H -1.84786534159625 1.52990279131069 8.69653756969409 H -0.63953071683551 0.26612767649372 9.00023344031240 C -3.26140184363154 3.76239056528713 6.58327962218611 C -3.11243877180295 4.95291596923135 5.59937200228489 O -4.27310615568629 5.10129714159276 4.76801896586295 C -4.33944517943513 4.39084612643357 3.66358549210122 O -3.47059931772394 3.65389298786930 3.24606994602515 C -5.61391481022514 4.61249197323885 2.89621495952066 N -6.68251324313166 3.98010517203703 3.31778130885330 C -7.79648038436490 4.11228992976751 2.57668370159029 N -7.93613390674267 4.81577807920634 1.49716715300848 C -6.85545732233793 5.48578075054895 1.04163456553163 C -6.95317181859672 6.26526001011332 -0.12779644517777 C -5.85098369954079 6.92945703880630 -0.59290273320970 C -4.61850500869784 6.84761078065846 0.08001132273807 C -4.49210246608345 6.10423981627236 1.22123680180928 C -5.60827523021815 5.40747240366740 1.72576128535797 C -0.85009728345705 -0.62562442050821 3.87870810997094 C -0.89083545269021 0.23127470431402 2.58440002118958 O -2.21474473928055 0.52380543986078 2.10297044436719 C -3.15938832131197 0.96574147062593 2.88622885731341 O -3.03434191659063 1.19099324692924 4.09151927685925 C -4.50669980377835 1.14167769099043 2.28170315177294 N -5.47747762456188 0.87210356302705 3.13589325325120 C -6.73437786720346 1.02749077709883 2.71393503971320 N -7.10931207420999 1.43074566483410 1.53427659813018 C -6.14576858579002 1.74436592916617 0.64523116645097 C -6.51458943945833 2.21720277419251 -0.63086770411745 C -5.54703448611897 2.55350246744780 -1.53670341327506 C -4.18364620429138 2.43487351900021 -1.21149631955744 C -3.78973035343282 1.97446663688312 0.01534704657270 C -4.75906419706936 1.61266062013722 0.97140645075510 C -4.20262090290389 -0.18838755853720 6.28753016699378 C -5.24287687227041 0.26712695941797 7.33619695455988 O -5.75449357758462 1.56874002325007 7.04642568606300 C -6.85633139347297 1.64773960522561 6.31441059795910 O -7.43150113491817 0.68479752078756 5.85389936164034 C -7.31726949103905 3.06510355995643 6.17431844992472 N -6.44206493550530 3.98259341329801 6.52684554837206 C -6.80107742183756 5.26191108080255 6.39693735460110 N -7.93232057303711 5.71374900746986 5.94033920361078 C -8.86752586739601 4.80557234584791 5.59895621759651 C -10.11670501895867 5.25515198565317 5.12363515439724 C -11.08623881772256 4.34933252973215 4.79517847175419 C -10.85157939602870 2.96949479405739 4.93186057613464 C -9.64825209374017 2.50014121897990 5.38433482632978 C -8.61763681086322 3.40298910154021 5.71808075411030 H -3.68703002763986 4.12248231967164 7.53079278795179 H -3.99682088289299 3.07038675748726 6.14496273130921 H -2.23830120423029 4.76208015182311 4.96517211657403 H -3.01479674536569 5.90861532434602 6.11525028050124 H -8.65780667321226 3.56284938376774 2.92953782338584 H -7.90765153872259 6.31367616188520 -0.62656187028614 H -5.92035229398497 7.52835364070136 -1.48805553918607 H -3.76784009670151 7.38379544205484 -0.31153152973813 H -3.54931900429335 6.03663055566864 1.74314474768431 H -1.81897043971854 -1.13806164190235 3.98047742816541 H -0.08106670903797 -1.39493946487923 3.73838535158398 H -0.43798026949773 -0.29644222091043 1.74349391123236 H -0.35948982876956 1.17378739373947 2.77159052062148 H -7.50364660544235 0.78404698582648 3.43363647471548 H -7.56640280827159 2.30606842982475 -0.85021554774045 H -5.82657875543155 2.91959925733199 -2.51255864768711 H -3.44303955667315 2.71336927341841 -1.94527125891848 H -2.74542969555345 1.88537087045244 0.26494188585618 H -4.60623087704495 0.08127417594336 5.30416663384584 H -4.14379279956638 -1.28633339207940 6.34704581699064 H -6.07523619974267 -0.44369303493114 7.35138628200245 H -4.80039461921431 0.35616917227279 8.33005620964782 H -6.06415851562167 5.99460800644864 6.69881323275697 H -10.27388977195469 6.31898292576998 5.04244665268248 H -12.04518446252989 4.68814199729706 4.43403075414458 H -11.63655628260354 2.27384022791787 4.67696762451906 H -9.47458750563680 1.44156449756304 5.49014692585583 N -0.92818983788781 2.68465077573183 4.36743799234948 H -0.67529350503622 3.32555095323692 3.62283896244345 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9373 N1-C8=1.4422 N1-C24=1.4279 Mo2-N1=1.9373 Mo2-N3=1.9412 Mo2-C4=2.7902 Mo2-N6=2.2061 Mo2-N11=1.9719 Mo2-C24=2.8249 Mo2-O43=1.9774 Mo2-N96=1.7579 N3-Mo2=1.9412 N3-C4=1.4513 N3-C54=1.4388 C4-Mo2=2.7902 C4-N3=1.4513 C4-C5=1.5279 C4-H20=1.0966 C4-H21=1.1046 C5-C4=1.5279 C5-N6=1.4805 C5-H22=1.0926 C5-H23=1.0957 N6-Mo2=2.2061 N6-C5=1.4805 N6-C7=1.4770 N6-C9=1.4865 C7-N6=1.4770 C7-C8=1.5345 C7-H14=1.0938 C7-H15=1.0967 C8-N1=1.4422 C8-C7=1.5345 C8-H12=1.1000 C8-H13=1.1026 C9-N6=1.4865 C9-C10=1.5275 C9-H18=1.0927 C9-H19=1.0922 C10-C9=1.5275 C10-N11=1.4439 C10-H16=1.0955 C10-H17=1.1057 N11-Mo2=1.9719 N11-C10=1.4439 N11-C39=1.4407 H12-C8=1.1000 H13-C8=1.1026 H14-C7=1.0938 H15-C7=1.0967 H16-C10=1.0955 H17-C10=1.1057 H18-C9=1.0927 H19-C9=1.0922 H20-C4=1.0966 H21-C4=1.1046 H22-C5=1.0926 H23-C5=1.0957 C24-N1=1.4279 C24-Mo2=2.8249 C24-C25=1.5516 C24-H69=1.0994 C24-H70=1.1008 C25-C24=1.5516 C25-O26=1.4354 C25-H71=1.0967 C25-H72=1.0904 O26-C25=1.4354 O26-C27=1.3149 C27-O26=1.3149 C27-O28=1.2134 C27-C29=1.5041 O28-C27=1.2134 C29-C27=1.5041 C29-N30=1.3113 C29-C38=1.4149 N30-C29=1.3113 N30-C31=1.3445 C31-N30=1.3445 C31-N32=1.2961 C31-H73=1.0809 N32-C31=1.2961 N32-C33=1.3507 C33-N32=1.3507 C33-C34=1.4088 C33-C38=1.4246 C34-C33=1.4088 C34-C35=1.3683 C34-H74=1.0780 C35-C34=1.3683 C35-C36=1.4066 C35-H75=1.0793 C36-C35=1.4066 C36-C37=1.3678 C36-H76=1.0791 C37-C36=1.3678 C37-C38=1.4092 C37-H77=1.0797 C38-C29=1.4149 C38-C33=1.4246 C38-C37=1.4092 C39-N11=1.4407 C39-C40=1.5528 C39-H78=1.1008 C39-H79=1.0968 C40-C39=1.5528 C40-O41=1.4388 C40-H80=1.0912 C40-H81=1.0980 O41-C40=1.4388 O41-C42=1.3043 C42-O41=1.3043 C42-O43=1.2325 C42-C44=1.4872 O43-Mo2=1.9774 O43-C42=1.2325 C44-C42=1.4872 C44-N45=1.3209 C44-C53=1.4151 N45-C44=1.3209 N45-C46=1.3349 C46-N45=1.3349 C46-N47=1.3018 C46-H82=1.0812 N47-C46=1.3018 N47-C48=1.3480 C48-N47=1.3480 C48-C49=1.4100 C48-C53=1.4306 C49-C48=1.4100 C49-C50=1.3674 C49-H83=1.0781 C50-C49=1.3674 C50-C51=1.4066 C50-H84=1.0791 C51-C50=1.4066 C51-C52=1.3683 C51-H85=1.0791 C52-C51=1.3683 C52-C53=1.4087 C52-H86=1.0774 C53-C44=1.4151 C53-C48=1.4306 C53-C52=1.4087 C54-N3=1.4388 C54-C55=1.5457 C54-H87=1.0966 C54-H88=1.1011 C55-C54=1.5457 C55-O56=1.4283 C55-H89=1.0947 C55-H90=1.0915 O56-C55=1.4283 O56-C57=1.3252 C57-O56=1.3252 C57-O58=1.2125 C57-C59=1.4970 O58-C57=1.2125 C59-C57=1.4970 C59-N60=1.3161 C59-C68=1.4189 N60-C59=1.3161 N60-C61=1.3351 C61-N60=1.3351 C61-N62=1.3009 C61-H91=1.0821 N62-C61=1.3009 N62-C63=1.3476 C63-N62=1.3476 C63-C64=1.4101 C63-C68=1.4296 C64-C63=1.4101 C64-C65=1.3669 C64-H92=1.0784 C65-C64=1.3669 C65-C66=1.4063 C65-H93=1.0793 C66-C65=1.4063 C66-C67=1.3686 C66-H94=1.0794 C67-C66=1.3686 C67-C68=1.4102 C67-H95=1.0779 C68-C59=1.4189 C68-C63=1.4296 C68-C67=1.4102 H69-C24=1.0994 H70-C24=1.1008 H71-C25=1.0967 H72-C25=1.0904 H73-C31=1.0809 H74-C34=1.0780 H75-C35=1.0793 H76-C36=1.0791 H77-C37=1.0797 H78-C39=1.1008 H79-C39=1.0968 H80-C40=1.0912 H81-C40=1.0980 H82-C46=1.0812 H83-C49=1.0781 H84-C50=1.0791 H85-C51=1.0791 H86-C52=1.0774 H87-C54=1.0966 H88-C54=1.1011 H89-C55=1.0947 H90-C55=1.0915 H91-C61=1.0821 H92-C64=1.0784 H93-C65=1.0793 H94-C66=1.0794 H95-C67=1.0779 N96-Mo2=1.7579 N96-H97=1.0145 H97-N96=1.0145 C H Rav=1.0901 sigma=0.0092 Rmin=1.0774 Rmax=1.1057 39 C C Rav=1.4382 sigma=0.0612 Rmin=1.3669 Rmax=1.5528 30 N H Rav=1.0145 sigma=0.0000 Rmin=1.0145 Rmax=1.0145 1 N C Rav=1.3808 sigma=0.0666 Rmin=1.2961 Rmax=1.4865 21 O C Rav=1.3228 sigma=0.0882 Rmin=1.2125 Rmax=1.4388 9 Mo C Rav=2.8075 sigma=0.0174 Rmin=2.7902 Rmax=2.8249 2 Mo N Rav=1.9629 sigma=0.1431 Rmin=1.7579 Rmax=2.2061 5 Mo O Rav=1.9774 sigma=0.0000 Rmin=1.9774 Rmax=1.9774 1 selected bond angles (degree) -------------------- C8-N1-Mo2=128.19 C24-N1-Mo2=113.30 C24-N1-C8=116.82 N3-Mo2-N1= 92.82 C4-Mo2-N1= 89.35 C4-Mo2-N3= 29.30 N6-Mo2-N1= 70.74 N6-Mo2-N3= 86.05 N6-Mo2-C4= 57.62 N11-Mo2-N1=143.62 N11-Mo2-N3= 88.32 N11-Mo2-C4= 74.32 N11-Mo2-N6= 73.07 C24-Mo2-N1= 27.66 C24-Mo2-N3= 88.39 C24-Mo2-C4= 98.65 C24-Mo2-N6= 97.65 C24-Mo2-N11=170.35 O43-Mo2-N1=122.70 O43-Mo2-N3= 79.53 O43-Mo2-C4=105.82 O43-Mo2-N6=160.48 O43-Mo2-N11= 93.27 O43-Mo2-C24= 95.05 N96-Mo2-N1= 93.85 N96-Mo2-N3=167.40 N96-Mo2-C4=161.33 N96-Mo2-N6=106.25 N96-Mo2-N11= 92.61 N96-Mo2-C24= 92.57 N96-Mo2-O43= 87.88 C4-N3-Mo2=109.82 C54-N3-Mo2=137.78 C54-N3-C4=111.62 N3-C4-Mo2= 40.88 C5-C4-Mo2= 77.90 C5-C4-N3=110.52 H20-C4-Mo2=148.28 H20-C4-N3=111.63 H20-C4-C5=108.45 H21-C4-Mo2= 98.76 H21-C4-N3=108.81 H21-C4-C5=109.91 H21-C4-H20=107.46 N6-C5-C4=109.82 H22-C5-C4=108.16 H22-C5-N6=109.25 H23-C5-C4=110.72 H23-C5-N6=110.46 H23-C5-H22=108.38 C5-N6-Mo2=101.24 C7-N6-Mo2=110.46 C7-N6-C5=110.15 C9-N6-Mo2=114.61 C9-N6-C5=109.96 C9-N6-C7=110.08 C8-C7-N6=107.92 H14-C7-N6=107.34 H14-C7-C8=109.43 H15-C7-N6=110.46 H15-C7-C8=111.86 H15-C7-H14=109.71 C7-C8-N1=104.78 H12-C8-N1=111.78 H12-C8-C7=110.01 H13-C8-N1=111.01 H13-C8-C7=111.87 H13-C8-H12=107.45 C10-C9-N6=107.62 H18-C9-N6=109.51 H18-C9-C10=108.69 H19-C9-N6=110.86 H19-C9-C10=111.61 H19-C9-H18=108.51 N11-C10-C9=104.28 H16-C10-C9=110.35 H16-C10-N11=111.98 H17-C10-C9=110.61 H17-C10-N11=110.98 H17-C10-H16=108.61 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=114.38 N3-Mo2-N1-C24=278.88 C4-Mo2-N1-C8= 85.28 C4-Mo2-N1-C24=249.78 N6-Mo2-N1-C8= 29.56 N6-Mo2-N1-C24=194.06 N11-Mo2-N1-C8= 23.39 N11-Mo2-N1-C24=187.89 C24-Mo2-N1-C8=195.50 O43-Mo2-N1-C8=193.74 O43-Mo2-N1-C24=358.24 N96-Mo2-N1-C8=283.69 N96-Mo2-N1-C24= 88.19 C4-N3-Mo2-N1=276.37 C4-N3-Mo2-N6=346.84 C4-N3-Mo2-N11= 59.98 C4-N3-Mo2-C24=249.06 C4-N3-Mo2-O43=153.63 C4-N3-Mo2-N96=154.47 C54-N3-Mo2-N1=107.87 C54-N3-Mo2-C4=191.49 C54-N3-Mo2-N6=178.33 C54-N3-Mo2-N11=251.48 C54-N3-Mo2-C24= 80.55 C54-N3-Mo2-O43=345.12 C54-N3-Mo2-N96=345.96 Mo2-C4-N3-C54=171.72 C5-C4-N3-Mo2= 39.26 C5-C4-N3-C54=210.98 H20-C4-N3-Mo2=160.06 H20-C4-N3-C54=331.77 H21-C4-N3-Mo2=278.49 H21-C4-N3-C54= 90.21 N6-C5-C4-Mo2=330.34 N6-C5-C4-N3=305.27 N6-C5-C4-H20=182.60 N6-C5-C4-H21= 65.39 H22-C5-C4-Mo2= 89.48 H22-C5-C4-N3= 64.42 H22-C5-C4-H20=301.74 H22-C5-C4-H21=184.53 H23-C5-C4-Mo2=208.10 H23-C5-C4-N3=183.03 H23-C5-C4-H20= 60.36 H23-C5-C4-H21=303.15 C5-N6-Mo2-N1= 79.59 C5-N6-Mo2-N3=345.21 C5-N6-Mo2-C4=337.63 C5-N6-Mo2-N11=255.76 C5-N6-Mo2-C24= 73.05 C5-N6-Mo2-O43=302.95 C5-N6-Mo2-N96=168.00 C7-N6-Mo2-N1=322.91 C7-N6-Mo2-N3=228.53 C7-N6-Mo2-C4=220.95 C7-N6-Mo2-N11=139.09 C7-N6-Mo2-C24=316.37 C7-N6-Mo2-O43=186.27 C7-N6-Mo2-N96= 51.32 C9-N6-Mo2-N1=197.87 C9-N6-Mo2-N3=103.50 C9-N6-Mo2-C4= 95.92 C9-N6-Mo2-N11= 14.05 C9-N6-Mo2-C24=191.34 C9-N6-Mo2-O43= 61.23 C9-N6-Mo2-N96=286.29 Mo2-N6-C5-C4= 38.61 Mo2-N6-C5-H22=280.13 Mo2-N6-C5-H23=161.00 C7-N6-C5-C4=155.52 C7-N6-C5-H22= 37.04 C7-N6-C5-H23=277.92 C9-N6-C5-C4=277.01 C9-N6-C5-H22=158.53 C9-N6-C5-H23= 39.41 C8-C7-N6-Mo2= 41.55 C8-C7-N6-C5=290.53 C8-C7-N6-C9=169.12 H14-C7-N6-Mo2=283.69 H14-C7-N6-C5=172.68 H14-C7-N6-C9= 51.26 H15-C7-N6-Mo2=164.11 H15-C7-N6-C5= 53.09 H15-C7-N6-C9=291.68 C7-C8-N1-Mo2=345.86 C7-C8-N1-C24=181.82 H12-C8-N1-Mo2=104.98 H12-C8-N1-C24=300.94 H13-C8-N1-Mo2=224.93 H13-C8-N1-C24= 60.90 N1-C8-C7-N6=339.57 N1-C8-C7-H14= 96.08 N1-C8-C7-H15=217.88 H12-C8-C7-N6=219.28 H12-C8-C7-H14=335.78 H12-C8-C7-H15= 97.58 H13-C8-C7-N6= 99.93 H13-C8-C7-H14=216.44 H13-C8-C7-H15=338.24 C10-C9-N6-Mo2= 9.75 C10-C9-N6-C5=122.98 C10-C9-N6-C7=244.51 H18-C9-N6-Mo2=251.76 H18-C9-N6-C5= 4.99 H18-C9-N6-C7=126.52 H19-C9-N6-Mo2=132.06 H19-C9-N6-C5=245.30 H19-C9-N6-C7= 6.82 N11-C10-C9-N6=323.53 N11-C10-C9-H18= 82.05 N11-C10-C9-H19=201.69 H16-C10-C9-N6=203.12 H16-C10-C9-H18=321.63 H16-C10-C9-H19= 81.27 H17-C10-C9-N6= 82.91 H17-C10-C9-H18=201.43 H17-C10-C9-H19=321.07 CMA Distance (Angstroems) --------------------------- R(CMA): 3.6901 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 274 : : # atomic orbitals 273 : : # shells 155 : : # electrons 292 : : 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 -164.5540979 -0.164554E+03 0.329E-04 0.45 0.0 T 2 -164.5540979 0.137283E-08 0.572E-04 0.45 17.7 T 3 -164.5540979 -0.260812E-08 0.114E-04 0.45 89.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8162052 -22.2101 ... ... ... ... 140 2.0000 -0.4139088 -11.2630 141 2.0000 -0.4094969 -11.1430 142 2.0000 -0.4058338 -11.0433 143 2.0000 -0.3975483 -10.8178 144 2.0000 -0.3848872 -10.4733 145 2.0000 -0.3775280 -10.2731 146 1.9996 -0.3682865 -10.0216 (HOMO) 147 0.0004 -0.3519261 -9.5764 (LUMO) 148 -0.3378733 -9.1940 149 -0.3317914 -9.0285 150 -0.3009147 -8.1883 151 -0.2939637 -7.9992 ... ... ... 273 1.8252897 49.6687 ------------------------------------------------------------- HL-Gap 0.0163604 Eh 0.4452 eV Fermi-level -0.3601063 Eh -9.7990 eV SCC (total) 0 d, 0 h, 0 min, 0.089 sec SCC setup ... 0 min, 0.002 sec ( 2.093%) Dispersion ... 0 min, 0.002 sec ( 1.797%) classical contributions ... 0 min, 0.000 sec ( 0.195%) integral evaluation ... 0 min, 0.010 sec ( 11.370%) iterations ... 0 min, 0.033 sec ( 36.452%) molecular gradient ... 0 min, 0.042 sec ( 46.933%) printout ... 0 min, 0.001 sec ( 1.118%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.422866432901 Eh :: :: total w/o Gsasa/hb -162.381365844616 Eh :: :: gradient norm 0.000525058910 Eh/a0 :: :: HOMO-LUMO gap 0.445190481726 eV :: ::.................................................:: :: SCC energy -164.554097949311 Eh :: :: -> isotropic ES 0.313443178253 Eh :: :: -> anisotropic ES -0.016047804841 Eh :: :: -> anisotropic XC 0.098033416154 Eh :: :: -> dispersion -0.160835789049 Eh :: :: -> Gsolv -0.099695886374 Eh :: :: -> Gelec -0.058195298090 Eh :: :: -> Gsasa -0.046024468156 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.121335087908 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 : 0.00053 estimated CPU time 30.38 min estimated wall time 3.80 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -28.13 4.83 21.66 24.72 31.50 33.11 eigval : 38.47 43.70 47.73 55.14 57.75 65.95 eigval : 66.16 68.23 73.79 78.41 88.32 94.14 eigval : 97.92 105.33 109.90 116.23 123.77 133.20 eigval : 139.75 152.31 158.27 162.92 165.30 167.08 eigval : 170.22 171.99 180.21 195.75 206.02 211.77 eigval : 217.12 228.87 244.09 250.14 256.12 263.35 eigval : 266.35 277.38 283.28 302.32 304.81 311.51 eigval : 324.23 333.24 346.01 356.34 359.67 361.99 eigval : 370.29 371.46 381.42 383.87 395.76 404.10 eigval : 415.83 417.60 418.46 425.43 429.01 436.64 eigval : 445.70 450.94 453.74 473.57 480.06 487.81 eigval : 497.01 499.38 501.87 512.28 517.55 518.67 eigval : 533.86 544.20 553.56 560.90 561.75 579.89 eigval : 584.45 589.81 613.03 618.55 632.78 642.54 eigval : 646.50 647.71 659.21 681.12 705.39 706.40 eigval : 709.63 760.10 763.37 764.86 768.38 771.25 eigval : 773.05 776.78 777.99 781.10 801.98 804.85 eigval : 805.66 806.09 814.14 837.11 851.92 856.05 eigval : 870.43 875.14 876.95 880.41 882.57 887.60 eigval : 889.64 891.91 897.98 898.46 906.24 916.15 eigval : 918.17 918.65 921.25 929.14 930.79 933.46 eigval : 939.96 950.01 954.73 971.22 978.28 979.72 eigval : 984.46 988.42 992.42 1012.91 1018.68 1019.83 eigval : 1024.99 1035.52 1047.70 1058.06 1060.62 1061.97 eigval : 1064.45 1067.40 1071.32 1080.68 1101.80 1106.68 eigval : 1112.17 1116.83 1132.46 1136.40 1139.73 1140.76 eigval : 1145.71 1150.29 1153.15 1162.75 1173.91 1175.71 eigval : 1178.37 1180.10 1183.24 1191.20 1192.01 1200.42 eigval : 1201.67 1205.21 1209.31 1211.07 1222.45 1225.54 eigval : 1228.02 1229.64 1231.61 1235.35 1238.19 1241.79 eigval : 1245.29 1252.43 1253.06 1254.49 1269.62 1274.82 eigval : 1288.49 1297.22 1300.36 1303.69 1304.03 1308.86 eigval : 1311.87 1320.08 1321.18 1323.34 1325.10 1329.38 eigval : 1330.19 1332.56 1335.17 1335.53 1336.49 1338.68 eigval : 1343.89 1345.18 1385.33 1386.24 1388.98 1390.97 eigval : 1407.35 1407.87 1421.74 1426.91 1433.96 1437.35 eigval : 1437.79 1444.76 1448.28 1451.15 1459.64 1464.90 eigval : 1467.70 1470.25 1479.03 1479.95 1495.16 1527.26 eigval : 1533.75 1536.73 1538.82 1551.09 1559.96 1565.95 eigval : 1595.04 1597.82 1598.23 1707.46 1710.11 2789.52 eigval : 2811.49 2822.46 2856.48 2865.54 2866.60 2871.51 eigval : 2880.51 2891.52 2914.10 2916.19 2920.51 2922.21 eigval : 2923.23 2931.63 2933.40 2944.25 2959.18 2969.63 eigval : 2972.17 2980.79 2983.53 2987.69 2991.45 3059.78 eigval : 3074.95 3077.09 3084.77 3091.64 3095.11 3095.38 eigval : 3099.31 3102.96 3104.32 3111.24 3116.37 3116.90 eigval : 3118.16 3120.05 3393.34 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8162047 -22.2101 ... ... ... ... 134 2.0000 -0.4422743 -12.0349 135 2.0000 -0.4414238 -12.0118 136 2.0000 -0.4344792 -11.8228 137 2.0000 -0.4332872 -11.7903 138 2.0000 -0.4297861 -11.6951 139 2.0000 -0.4278163 -11.6415 140 2.0000 -0.4139093 -11.2630 141 2.0000 -0.4094965 -11.1430 142 2.0000 -0.4058337 -11.0433 143 2.0000 -0.3975483 -10.8178 144 2.0000 -0.3848874 -10.4733 145 2.0000 -0.3775283 -10.2731 146 1.9996 -0.3682867 -10.0216 (HOMO) 147 0.0004 -0.3519256 -9.5764 (LUMO) 148 -0.3378733 -9.1940 149 -0.3317913 -9.0285 150 -0.3009145 -8.1883 151 -0.2939634 -7.9992 152 -0.2920995 -7.9484 153 -0.2908116 -7.9134 154 -0.2850854 -7.7576 155 -0.2834811 -7.7139 156 -0.2672789 -7.2730 157 -0.2600776 -7.0771 ... ... ... 273 1.8252894 49.6687 ------------------------------------------------------------- HL-Gap 0.0163611 Eh 0.4452 eV Fermi-level -0.3601061 Eh -9.7990 eV # Z covCN q C6AA α(0) 1 7 N 2.685 -0.276 27.119 7.734 2 42 Mo 6.125 0.749 348.836 38.414 3 7 N 2.673 -0.314 28.071 7.869 4 6 C 4.020 -0.003 20.554 6.440 5 6 C 3.916 -0.034 21.125 6.532 6 7 N 3.539 -0.094 23.062 7.133 7 6 C 3.813 -0.025 21.015 6.525 8 6 C 3.794 -0.001 20.603 6.464 9 6 C 3.790 -0.030 21.119 6.545 10 6 C 3.863 -0.009 20.699 6.470 11 7 N 2.683 -0.271 27.015 7.719 12 1 H 0.923 0.070 2.086 2.259 13 1 H 0.923 0.065 2.141 2.288 14 1 H 0.924 0.109 1.707 2.043 15 1 H 0.924 0.100 1.785 2.089 16 1 H 0.924 0.087 1.910 2.161 17 1 H 0.922 0.073 2.052 2.240 18 1 H 0.924 0.104 1.747 2.067 19 1 H 0.924 0.105 1.744 2.065 20 1 H 0.924 0.064 2.158 2.297 21 1 H 0.923 0.070 2.088 2.260 22 1 H 0.924 0.097 1.813 2.106 23 1 H 0.924 0.098 1.807 2.102 24 6 C 3.964 0.006 20.408 6.419 25 6 C 3.697 0.054 19.836 6.371 26 8 O 1.703 -0.243 18.020 5.731 27 6 C 2.723 0.359 20.904 7.485 28 8 O 0.857 -0.425 22.180 6.314 29 6 C 2.971 0.096 25.862 8.342 30 7 N 1.837 -0.286 28.268 7.879 31 6 C 2.906 0.167 24.406 8.101 32 7 N 1.837 -0.247 27.295 7.742 33 6 C 2.991 0.105 25.669 8.311 34 6 C 2.916 -0.036 28.886 8.813 35 6 C 2.917 -0.013 28.334 8.729 36 6 C 2.916 -0.018 28.450 8.747 37 6 C 2.912 -0.030 28.754 8.793 38 6 C 2.980 -0.016 28.413 8.744 39 6 C 3.860 0.002 20.500 6.439 40 6 C 3.686 0.039 20.114 6.421 41 8 O 1.703 -0.197 17.284 5.613 42 6 C 2.767 0.357 20.944 7.495 43 8 O 1.650 -0.287 18.783 5.850 44 6 C 2.965 0.096 25.863 8.342 45 7 N 1.848 -0.262 27.669 7.796 46 6 C 2.896 0.164 24.463 8.109 47 7 N 1.838 -0.257 27.541 7.777 48 6 C 2.989 0.107 25.621 8.303 49 6 C 2.917 -0.039 28.976 8.827 50 6 C 2.916 -0.015 28.391 8.737 51 6 C 2.916 -0.018 28.460 8.748 52 6 C 2.911 -0.033 28.827 8.804 53 6 C 2.975 -0.009 28.245 8.718 54 6 C 3.767 0.021 20.262 6.415 55 6 C 3.699 0.063 19.670 6.343 56 8 O 1.705 -0.237 17.924 5.716 57 6 C 2.725 0.349 21.077 7.516 58 8 O 0.856 -0.444 22.571 6.370 59 6 C 2.965 0.093 25.930 8.352 60 7 N 1.840 -0.253 27.430 7.762 61 6 C 2.903 0.155 24.639 8.139 62 7 N 1.838 -0.254 27.468 7.767 63 6 C 2.992 0.107 25.635 8.305 64 6 C 2.917 -0.041 29.014 8.833 65 6 C 2.916 -0.016 28.417 8.742 66 6 C 2.916 -0.021 28.532 8.759 67 6 C 2.912 -0.037 28.911 8.817 68 6 C 2.975 -0.004 28.112 8.697 69 1 H 0.923 0.075 2.034 2.230 70 1 H 0.923 0.088 1.894 2.152 71 1 H 0.924 0.092 1.859 2.132 72 1 H 0.924 0.091 1.868 2.137 73 1 H 0.926 0.043 2.403 2.424 74 1 H 0.926 0.080 1.981 2.201 75 1 H 0.926 0.079 1.987 2.205 76 1 H 0.926 0.075 2.026 2.226 77 1 H 0.926 0.047 2.362 2.403 78 1 H 0.923 0.069 2.099 2.266 79 1 H 0.924 0.090 1.881 2.145 80 1 H 0.924 0.114 1.663 2.017 81 1 H 0.923 0.110 1.697 2.037 82 1 H 0.926 0.060 2.204 2.321 83 1 H 0.926 0.074 2.044 2.236 84 1 H 0.926 0.077 2.006 2.215 85 1 H 0.926 0.078 1.995 2.209 86 1 H 0.926 0.071 2.073 2.251 87 1 H 0.924 0.063 2.163 2.300 88 1 H 0.923 0.046 2.365 2.405 89 1 H 0.924 0.065 2.146 2.291 90 1 H 0.924 0.085 1.927 2.171 91 1 H 0.925 0.051 2.305 2.374 92 1 H 0.926 0.070 2.084 2.258 93 1 H 0.926 0.071 2.071 2.250 94 1 H 0.926 0.068 2.109 2.271 95 1 H 0.926 0.066 2.130 2.282 96 7 N 1.717 -0.498 34.178 8.647 97 1 H 0.860 0.162 1.324 1.802 Mol. C6AA /au·bohr⁶ : 123853.675395 Mol. C8AA /au·bohr⁸ : 3317417.304206 Mol. α(0) /au : 553.714501 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 0.998 2 Mo 0.977 2 42 Mo 7.051 -- 96 N 1.936 11 N 1.008 1 N 0.977 3 N 0.860 43 O 0.576 6 N 0.553 3 7 N 3.263 -- 54 C 1.033 4 C 1.011 2 Mo 0.860 96 N 0.113 4 6 C 3.984 -- 3 N 1.011 5 C 0.990 20 H 0.956 21 H 0.931 5 6 C 3.954 -- 4 C 0.990 23 H 0.958 6 N 0.955 22 H 0.944 6 7 N 3.557 -- 7 C 0.959 5 C 0.955 9 C 0.949 2 Mo 0.553 7 6 C 3.953 -- 8 C 0.985 15 H 0.960 6 N 0.959 14 H 0.945 8 6 C 3.979 -- 1 N 0.998 7 C 0.985 13 H 0.953 12 H 0.950 9 6 C 3.948 -- 10 C 0.987 19 H 0.959 18 H 0.956 6 N 0.949 10 6 C 3.978 -- 11 N 1.001 9 C 0.987 16 H 0.956 17 H 0.928 11 7 N 3.259 -- 39 C 1.020 2 Mo 1.008 10 C 1.001 12 1 H 0.994 -- 8 C 0.950 13 1 H 0.994 -- 8 C 0.953 14 1 H 0.987 -- 7 C 0.945 15 1 H 0.989 -- 7 C 0.960 16 1 H 0.992 -- 10 C 0.956 17 1 H 0.993 -- 10 C 0.928 18 1 H 0.989 -- 9 C 0.956 19 1 H 0.988 -- 9 C 0.959 20 1 H 0.991 -- 4 C 0.956 21 1 H 0.992 -- 4 C 0.931 22 1 H 0.990 -- 5 C 0.944 23 1 H 0.989 -- 5 C 0.958 24 6 C 3.983 -- 1 N 1.026 25 C 0.956 69 H 0.949 70 H 0.902 25 6 C 3.892 -- 72 H 0.968 24 C 0.956 71 H 0.944 26 O 0.916 26 8 O 2.358 -- 27 C 1.199 25 C 0.916 28 O 0.185 27 6 C 3.917 -- 28 O 1.683 26 O 1.199 29 C 0.936 28 8 O 2.049 -- 27 C 1.683 26 O 0.185 29 6 C 3.971 -- 30 N 1.507 38 C 1.256 27 C 0.936 30 7 N 3.048 -- 29 C 1.507 31 C 1.293 31 6 C 3.965 -- 32 N 1.558 30 N 1.293 73 H 0.953 32 7 N 3.068 -- 31 C 1.558 33 C 1.275 33 6 C 3.976 -- 32 N 1.275 34 C 1.273 38 C 1.226 34 6 C 3.985 -- 35 C 1.556 33 C 1.273 74 H 0.963 37 C 0.117 35 6 C 3.984 -- 34 C 1.556 36 C 1.315 75 H 0.966 36 6 C 3.987 -- 37 C 1.560 35 C 1.315 76 H 0.966 37 6 C 3.990 -- 36 C 1.560 38 C 1.275 77 H 0.966 34 C 0.117 38 6 C 3.987 -- 37 C 1.275 29 C 1.256 33 C 1.226 39 6 C 3.981 -- 11 N 1.020 40 C 0.956 79 H 0.953 78 H 0.940 40 6 C 3.879 -- 80 H 0.963 39 C 0.956 81 H 0.922 41 O 0.904 41 8 O 2.395 -- 42 C 1.224 40 C 0.904 43 O 0.150 42 6 C 3.911 -- 43 O 1.482 41 O 1.224 44 C 0.977 43 8 O 2.408 -- 42 C 1.482 2 Mo 0.576 41 O 0.150 44 6 C 3.971 -- 45 N 1.453 53 C 1.255 42 C 0.977 45 7 N 3.060 -- 44 C 1.453 46 C 1.331 46 6 C 3.960 -- 47 N 1.522 45 N 1.331 82 H 0.951 47 7 N 3.049 -- 46 C 1.522 48 C 1.290 48 6 C 3.972 -- 47 N 1.290 49 C 1.268 53 C 1.213 49 6 C 3.983 -- 50 C 1.559 48 C 1.268 83 H 0.964 52 C 0.116 50 6 C 3.982 -- 49 C 1.559 51 C 1.312 84 H 0.966 51 6 C 3.979 -- 52 C 1.557 50 C 1.312 85 H 0.966 52 6 C 3.985 -- 51 C 1.557 53 C 1.278 86 H 0.961 49 C 0.116 53 6 C 3.979 -- 52 C 1.278 44 C 1.255 48 C 1.213 54 6 C 3.986 -- 3 N 1.033 55 C 0.963 88 H 0.956 87 H 0.938 55 6 C 3.902 -- 89 H 0.967 54 C 0.963 90 H 0.961 56 O 0.929 56 8 O 2.355 -- 57 C 1.171 55 C 0.929 58 O 0.180 57 6 C 3.921 -- 58 O 1.687 56 O 1.171 59 C 0.972 58 8 O 2.007 -- 57 C 1.687 56 O 0.180 59 6 C 3.975 -- 60 N 1.478 68 C 1.257 57 C 0.972 60 7 N 3.060 -- 59 C 1.478 61 C 1.330 61 6 C 3.966 -- 62 N 1.528 60 N 1.330 91 H 0.954 62 7 N 3.063 -- 61 C 1.528 63 C 1.291 63 6 C 3.977 -- 62 N 1.291 64 C 1.267 68 C 1.217 64 6 C 3.986 -- 65 C 1.560 63 C 1.267 92 H 0.965 67 C 0.117 65 6 C 3.986 -- 64 C 1.560 66 C 1.313 93 H 0.967 66 6 C 3.986 -- 67 C 1.557 65 C 1.313 94 H 0.967 67 6 C 3.988 -- 66 C 1.557 68 C 1.279 95 H 0.960 64 C 0.117 68 6 C 3.987 -- 67 C 1.279 59 C 1.257 63 C 1.217 69 1 H 0.992 -- 24 C 0.949 70 1 H 0.991 -- 24 C 0.902 71 1 H 0.991 -- 25 C 0.944 72 1 H 0.991 -- 25 C 0.968 73 1 H 0.997 -- 31 C 0.953 74 1 H 0.993 -- 34 C 0.963 75 1 H 0.993 -- 35 C 0.966 76 1 H 0.994 -- 36 C 0.966 77 1 H 0.998 -- 37 C 0.966 78 1 H 0.994 -- 39 C 0.940 79 1 H 0.990 -- 39 C 0.953 80 1 H 0.986 -- 40 C 0.963 81 1 H 0.986 -- 40 C 0.922 82 1 H 0.995 -- 46 C 0.951 83 1 H 0.994 -- 49 C 0.964 84 1 H 0.993 -- 50 C 0.966 85 1 H 0.993 -- 51 C 0.966 86 1 H 0.994 -- 52 C 0.961 87 1 H 0.995 -- 54 C 0.938 88 1 H 0.994 -- 54 C 0.956 89 1 H 0.995 -- 55 C 0.967 90 1 H 0.992 -- 55 C 0.961 91 1 H 0.996 -- 61 C 0.954 92 1 H 0.994 -- 64 C 0.965 93 1 H 0.994 -- 65 C 0.967 94 1 H 0.995 -- 66 C 0.967 95 1 H 0.996 -- 67 C 0.960 96 7 N 3.276 -- 2 Mo 1.936 97 H 0.930 3 N 0.113 97 1 H 0.973 -- 96 N 0.930 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.112 3.743 9.126 full: -1.783 3.678 9.073 25.293 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -70.237 -38.875 -47.756 24.617 21.194 117.993 q+dip: -66.691 -33.121 -47.695 5.384 14.005 114.386 full: -70.747 -34.374 -44.910 3.188 18.824 115.657 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 854.7662835 center of mass at/Å : -4.4301724 2.6170627 4.2308709 moments of inertia/u·Å² : 0.6690791E+04 0.1164882E+05 0.1400198E+05 rotational constants/cm⁻¹ : 0.2519527E-02 0.1447154E-02 0.1203946E-02 * 99 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9372526 2 42 Mo 3 7 N 1.9412121 3 7 N 4 6 C 1.4513276 4 6 C 5 6 C 1.5278637 5 6 C 6 7 N 1.4804857 6 7 N 7 6 C 1.4770321 1 7 N 8 6 C 1.4421716 7 6 C 8 6 C 1.5344511 6 7 N 9 6 C 1.4864562 9 6 C 10 6 C 1.5274780 2 42 Mo 11 7 N 1.9718520 10 6 C 11 7 N 1.4439334 8 6 C 12 1 H 1.0999683 8 6 C 13 1 H 1.1025607 7 6 C 14 1 H 1.0937583 7 6 C 15 1 H 1.0966534 10 6 C 16 1 H 1.0955371 10 6 C 17 1 H 1.1056758 9 6 C 18 1 H 1.0926563 9 6 C 19 1 H 1.0922443 4 6 C 20 1 H 1.0966135 4 6 C 21 1 H 1.1045828 5 6 C 22 1 H 1.0926303 5 6 C 23 1 H 1.0957171 1 7 N 24 6 C 1.4279058 24 6 C 25 6 C 1.5516492 25 6 C 26 8 O 1.4353794 26 8 O 27 6 C 1.3148822 27 6 C 28 8 O 1.2133889 29 6 C 30 7 N 1.3113101 30 7 N 31 6 C 1.3444782 31 6 C 32 7 N 1.2960536 32 7 N 33 6 C 1.3506575 33 6 C 34 6 C 1.4087957 34 6 C 35 6 C 1.3683203 35 6 C 36 6 C 1.4065974 36 6 C 37 6 C 1.3678355 29 6 C 38 6 C 1.4149162 33 6 C 38 6 C 1.4246491 37 6 C 38 6 C 1.4092096 11 7 N 39 6 C 1.4406719 40 6 C 41 8 O 1.4387789 41 8 O 42 6 C 1.3042826 2 42 Mo 43 8 O 1.9774347 (max) 42 6 C 43 8 O 1.2325178 44 6 C 45 7 N 1.3208788 45 7 N 46 6 C 1.3349129 46 6 C 47 7 N 1.3018389 47 7 N 48 6 C 1.3480266 48 6 C 49 6 C 1.4099760 49 6 C 50 6 C 1.3674058 50 6 C 51 6 C 1.4066487 51 6 C 52 6 C 1.3683162 44 6 C 53 6 C 1.4150585 48 6 C 53 6 C 1.4306244 52 6 C 53 6 C 1.4087447 3 7 N 54 6 C 1.4388193 55 6 C 56 8 O 1.4282563 56 8 O 57 6 C 1.3251920 57 6 C 58 8 O 1.2124968 59 6 C 60 7 N 1.3160723 60 7 N 61 6 C 1.3350731 61 6 C 62 7 N 1.3009038 62 7 N 63 6 C 1.3475669 63 6 C 64 6 C 1.4101422 64 6 C 65 6 C 1.3668902 65 6 C 66 6 C 1.4063071 66 6 C 67 6 C 1.3685842 59 6 C 68 6 C 1.4188992 63 6 C 68 6 C 1.4296417 67 6 C 68 6 C 1.4102088 24 6 C 69 1 H 1.0993666 24 6 C 70 1 H 1.1008326 25 6 C 71 1 H 1.0966971 25 6 C 72 1 H 1.0904246 31 6 C 73 1 H 1.0808673 34 6 C 74 1 H 1.0780273 35 6 C 75 1 H 1.0792534 36 6 C 76 1 H 1.0790880 37 6 C 77 1 H 1.0797221 39 6 C 78 1 H 1.1007562 39 6 C 79 1 H 1.0967882 40 6 C 80 1 H 1.0911857 40 6 C 81 1 H 1.0980432 46 6 C 82 1 H 1.0812075 49 6 C 83 1 H 1.0781105 50 6 C 84 1 H 1.0791040 51 6 C 85 1 H 1.0791126 52 6 C 86 1 H 1.0774042 (min) 54 6 C 87 1 H 1.0966415 54 6 C 88 1 H 1.1011304 55 6 C 89 1 H 1.0946771 55 6 C 90 1 H 1.0915473 61 6 C 91 1 H 1.0821384 64 6 C 92 1 H 1.0784411 65 6 C 93 1 H 1.0792574 66 6 C 94 1 H 1.0793955 67 6 C 95 1 H 1.0779334 2 42 Mo 96 7 N 1.7579222 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901475 1.1056758 1.0774042 6 C 6 C 25 1.4223685 1.5516492 1.3668902 6 C 7 N 21 1.3807893 1.4864562 1.2960536 6 C 8 O 9 1.3227972 1.4387789 1.2124968 7 N 42 Mo 4 1.9020597 1.9718520 1.7579222 8 O 42 Mo 1 1.9774347 1.9774347 1.9774347 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -28.13 4.83 21.66 24.72 31.50 33.11 eigval : 38.47 43.70 47.73 55.14 57.75 65.95 eigval : 66.16 68.23 73.79 78.41 88.32 94.14 eigval : 97.92 105.33 109.90 116.23 123.77 133.20 eigval : 139.75 152.31 158.27 162.92 165.30 167.08 eigval : 170.22 171.99 180.21 195.75 206.02 211.77 eigval : 217.12 228.87 244.09 250.14 256.12 263.35 eigval : 266.35 277.38 283.28 302.32 304.81 311.51 eigval : 324.23 333.24 346.01 356.34 359.67 361.99 eigval : 370.29 371.46 381.42 383.87 395.76 404.10 eigval : 415.83 417.60 418.46 425.43 429.01 436.64 eigval : 445.70 450.94 453.74 473.57 480.06 487.81 eigval : 497.01 499.38 501.87 512.28 517.55 518.67 eigval : 533.86 544.20 553.56 560.90 561.75 579.89 eigval : 584.45 589.81 613.03 618.55 632.78 642.54 eigval : 646.50 647.71 659.21 681.12 705.39 706.40 eigval : 709.63 760.10 763.37 764.86 768.38 771.25 eigval : 773.05 776.78 777.99 781.10 801.98 804.85 eigval : 805.66 806.09 814.14 837.11 851.92 856.05 eigval : 870.43 875.14 876.95 880.41 882.57 887.60 eigval : 889.64 891.91 897.98 898.46 906.24 916.15 eigval : 918.17 918.65 921.25 929.14 930.79 933.46 eigval : 939.96 950.01 954.73 971.22 978.28 979.72 eigval : 984.46 988.42 992.42 1012.91 1018.68 1019.83 eigval : 1024.99 1035.52 1047.70 1058.06 1060.62 1061.97 eigval : 1064.45 1067.40 1071.32 1080.68 1101.80 1106.68 eigval : 1112.17 1116.83 1132.46 1136.40 1139.73 1140.76 eigval : 1145.71 1150.29 1153.15 1162.75 1173.91 1175.71 eigval : 1178.37 1180.10 1183.24 1191.20 1192.01 1200.42 eigval : 1201.67 1205.21 1209.31 1211.07 1222.45 1225.54 eigval : 1228.02 1229.64 1231.61 1235.35 1238.19 1241.79 eigval : 1245.29 1252.43 1253.06 1254.49 1269.62 1274.82 eigval : 1288.49 1297.22 1300.36 1303.69 1304.03 1308.86 eigval : 1311.87 1320.08 1321.18 1323.34 1325.10 1329.38 eigval : 1330.19 1332.56 1335.17 1335.53 1336.49 1338.68 eigval : 1343.89 1345.18 1385.33 1386.24 1388.98 1390.97 eigval : 1407.35 1407.87 1421.74 1426.91 1433.96 1437.35 eigval : 1437.79 1444.76 1448.28 1451.15 1459.64 1464.90 eigval : 1467.70 1470.25 1479.03 1479.95 1495.16 1527.26 eigval : 1533.75 1536.73 1538.82 1551.09 1559.96 1565.95 eigval : 1595.04 1597.82 1598.23 1707.46 1710.11 2789.52 eigval : 2811.49 2822.46 2856.48 2865.54 2866.60 2871.51 eigval : 2880.51 2891.52 2914.10 2916.19 2920.51 2922.21 eigval : 2923.23 2931.63 2933.40 2944.25 2959.18 2969.63 eigval : 2972.17 2980.79 2983.53 2987.69 2991.45 3059.78 eigval : 3074.95 3077.09 3084.77 3091.64 3095.11 3095.38 eigval : 3099.31 3102.96 3104.32 3111.24 3116.37 3116.90 eigval : 3118.16 3120.05 3393.34 reduced masses (amu) 1: 24.43 2: 19.96 3: 19.09 4: 20.72 5: 13.81 6: 14.80 7: 11.36 8: 11.76 9: 11.76 10: 11.98 11: 15.52 12: 13.62 13: 11.76 14: 12.84 15: 15.19 16: 12.35 17: 11.96 18: 15.31 19: 16.72 20: 14.34 21: 15.84 22: 12.31 23: 15.65 24: 17.33 25: 12.21 26: 13.76 27: 14.10 28: 12.32 29: 22.82 30: 13.57 31: 13.59 32: 12.87 33: 15.65 34: 11.15 35: 11.28 36: 11.35 37: 11.33 38: 12.85 39: 14.04 40: 10.50 41: 14.20 42: 19.57 43: 21.03 44: 18.54 45: 13.07 46: 18.68 47: 11.75 48: 15.95 49: 13.74 50: 15.85 51: 14.16 52: 16.80 53: 18.55 54: 21.67 55: 20.03 56: 13.56 57: 14.64 58: 13.02 59: 12.70 60: 12.33 61: 11.00 62: 11.55 63: 15.66 64: 15.53 65: 13.85 66: 10.48 67: 11.97 68: 10.02 69: 10.70 70: 10.98 71: 12.35 72: 13.78 73: 13.19 74: 12.07 75: 10.15 76: 11.38 77: 12.77 78: 11.27 79: 11.56 80: 12.23 81: 11.72 82: 12.01 83: 11.86 84: 11.97 85: 11.64 86: 11.08 87: 12.13 88: 10.52 89: 10.63 90: 10.24 91: 9.36 92: 7.41 93: 10.93 94: 11.33 95: 10.61 96: 11.71 97: 11.64 98: 11.49 99: 11.51 100: 11.34 101: 11.51 102: 10.90 103: 7.05 104: 11.80 105: 11.23 106: 10.32 107: 5.80 108: 5.37 109: 10.20 110: 10.85 111: 8.49 112: 10.10 113: 6.40 114: 11.39 115: 11.39 116: 11.42 117: 7.88 118: 8.57 119: 8.03 120: 6.78 121: 9.72 122: 3.73 123: 3.70 124: 3.89 125: 12.03 126: 14.41 127: 18.28 128: 10.45 129: 4.33 130: 4.15 131: 4.02 132: 3.96 133: 4.00 134: 9.43 135: 3.91 136: 3.47 137: 3.62 138: 3.61 139: 8.62 140: 8.92 141: 9.73 142: 9.32 143: 10.86 144: 10.72 145: 9.44 146: 8.87 147: 9.61 148: 9.90 149: 11.33 150: 9.95 151: 8.76 152: 11.70 153: 7.18 154: 7.04 155: 7.26 156: 6.34 157: 6.43 158: 6.37 159: 9.32 160: 10.01 161: 8.84 162: 9.17 163: 7.70 164: 8.08 165: 8.08 166: 8.92 167: 5.28 168: 5.53 169: 8.25 170: 7.86 171: 9.00 172: 7.57 173: 3.08 174: 3.88 175: 5.40 176: 3.84 177: 8.98 178: 4.17 179: 6.49 180: 6.49 181: 8.61 182: 5.20 183: 3.87 184: 7.85 185: 5.81 186: 4.91 187: 4.64 188: 5.07 189: 4.73 190: 4.56 191: 4.38 192: 5.45 193: 5.72 194: 5.99 195: 6.97 196: 5.33 197: 3.27 198: 3.72 199: 5.12 200: 10.59 201: 11.24 202: 10.00 203: 5.70 204: 4.09 205: 3.75 206: 4.25 207: 7.52 208: 4.50 209: 3.58 210: 5.86 211: 4.10 212: 5.84 213: 4.03 214: 9.09 215: 9.09 216: 9.48 217: 9.60 218: 4.06 219: 2.44 220: 10.69 221: 11.26 222: 10.89 223: 1.95 224: 1.94 225: 2.03 226: 10.36 227: 10.32 228: 10.49 229: 1.95 230: 1.92 231: 1.87 232: 1.89 233: 1.93 234: 1.82 235: 10.28 236: 2.78 237: 11.18 238: 11.15 239: 1.89 240: 11.77 241: 11.87 242: 11.91 243: 12.33 244: 12.35 245: 12.42 246: 13.04 247: 11.47 248: 11.47 249: 11.53 250: 13.37 251: 13.42 252: 1.74 253: 1.76 254: 1.92 255: 1.73 256: 1.77 257: 1.76 258: 1.68 259: 1.47 260: 1.75 261: 1.68 262: 1.66 263: 1.70 264: 1.72 265: 1.69 266: 1.74 267: 1.73 268: 1.70 269: 1.80 270: 1.78 271: 1.72 272: 1.72 273: 1.78 274: 1.77 275: 1.79 276: 1.79 277: 1.79 278: 1.80 279: 1.80 280: 1.78 281: 1.80 282: 1.78 283: 1.84 284: 1.84 285: 1.88 286: 1.88 287: 1.88 288: 1.87 289: 1.86 290: 1.87 291: 1.94 IR intensities (km·mol⁻¹) 1: 2.21 2: 1.72 3: 1.61 4: 2.06 5: 0.28 6: 0.29 7: 0.26 8: 1.02 9: 0.75 10: 0.71 11: 0.27 12: 1.06 13: 0.98 14: 1.07 15: 1.99 16: 0.02 17: 0.98 18: 2.87 19: 1.45 20: 0.49 21: 3.75 22: 0.56 23: 4.81 24: 0.22 25: 0.05 26: 0.20 27: 0.27 28: 3.73 29: 6.17 30: 0.14 31: 18.77 32: 1.99 33: 2.91 34: 4.20 35: 2.55 36: 3.09 37: 2.40 38: 2.04 39: 1.42 40: 6.84 41: 1.59 42: 0.36 43: 4.27 44: 15.54 45: 18.25 46: 5.37 47: 3.18 48: 11.75 49: 4.54 50: 5.40 51: 0.82 52: 10.30 53: 3.10 54: 8.12 55: 2.00 56: 3.51 57: 6.64 58: 3.84 59: 1.48 60: 9.01 61: 0.94 62: 2.71 63: 6.00 64: 11.87 65: 40.71 66: 7.67 67: 14.60 68: 3.45 69: 2.45 70: 5.40 71: 10.57 72: 20.49 73: 0.90 74: 25.49 75: 4.77 76: 2.63 77: 23.51 78: 22.39 79: 4.79 80: 3.46 81: 6.33 82: 8.69 83: 1.08 84: 2.01 85: 13.62 86: 32.07 87: 2.36 88: 1.86 89: 6.43 90: 13.46 91: 52.74 92: 88.84 93: 31.89 94: 23.01 95: 6.58 96: 51.71 97: 22.79 98: 34.10 99: 25.65 100: 7.83 101: 27.81 102: 19.25 103: 73.87 104: 28.01 105: 30.53 106: 28.52 107: 39.40 108: 12.96 109: 21.75 110: 24.16 111: 36.22 112: 5.01 113: 51.33 114: 2.03 115: 5.15 116: 3.84 117: 11.69 118: 6.99 119: 13.93 120: 9.55 121: 1.68 122: 2.63 123: 2.10 124: 0.36 125: 15.16 126: 85.31 127: 19.92 128: 34.38 129: 4.98 130: 0.32 131: 2.50 132: 0.15 133: 0.53 134: 59.32 135: 2.33 136: 0.48 137: 0.23 138: 0.07 139: 8.52 140: 47.84 141: 35.39 142: 24.42 143: 16.04 144: 2.38 145: 17.48 146: 21.79 147: 19.15 148: 15.32 149: 21.09 150: 11.65 151: 9.76 152: 26.49 153: 14.00 154: 11.20 155: 16.15 156: 0.81 157: 0.48 158: 0.67 159: 10.01 160: 42.89 161: 33.03 162: 69.38 163: 30.70 164: 35.78 165: 4.01 166:159.93 167: 8.55 168: 1.61 169: 64.31 170: 75.43 171: 65.94 172: 21.84 173: 3.34 174: 0.40 175: 62.95 176: 14.78 177: 42.04 178: 4.78 179: 29.43 180: 35.75 181: 51.40 182: 21.19 183: 12.50 184: 94.31 185: 58.76 186: 27.98 187: 26.53 188: 53.23 189: 8.60 190: 52.26 191: 16.00 192: 36.83 193: 94.38 194: 4.76 195:143.53 196: 2.60 197: 22.69 198: 11.28 199: 42.01 200: 13.54 201: 8.41 202: 2.93 203: 6.67 204: 10.56 205: 15.63 206: 16.54 207: 90.78 208: 4.11 209: 3.54 210: 16.15 211: 3.91 212: 33.30 213: 14.33 214: 0.50 215: 32.16 216: 73.40 217: 18.46 218: 14.22 219: 36.35 220:109.68 221: 62.79 222: 44.92 223: 5.49 224: 9.89 225: 18.72 226: 27.40 227: 4.49 228: 3.29 229: 22.18 230: 7.38 231: 3.57 232: 1.40 233: 9.45 234: 15.04 235:217.99 236: 16.36 237: 72.61 238: 61.68 239: 3.36 240:115.33 241: 47.71 242: 39.67 243:121.93 244:162.82 245:159.69 246:533.10 247: 4.46 248: 2.78 249: 1.99 250:383.44 251:366.79 252: 32.72 253: 17.02 254: 37.17 255: 95.94 256: 31.73 257: 15.79 258:126.78 259: 6.03 260: 22.04 261: 31.15 262: 68.01 263: 10.92 264: 25.24 265: 38.57 266: 17.55 267: 23.92 268: 29.77 269: 11.03 270: 1.37 271: 7.17 272: 16.35 273: 4.42 274: 1.25 275: 6.88 276: 17.31 277: 8.14 278: 8.40 279: 12.29 280: 3.30 281: 5.14 282: 3.50 283: 8.13 284: 4.10 285: 8.76 286: 14.24 287: 1.13 288: 11.40 289: 9.71 290: 5.81 291: 18.93 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 284 : : # imaginary freq. 1 : : 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 4.83 -2.81962 ( 0.01%) -1.74882 ( 99.99%) -1.74892 2 21.66 -1.93077 ( 3.40%) -1.30435 ( 96.60%) -1.32566 3 24.72 -1.85258 ( 5.64%) -1.26521 ( 94.36%) -1.29833 4 31.50 -1.70914 ( 13.61%) -1.19339 ( 86.39%) -1.26360 5 33.11 -1.67964 ( 16.13%) -1.17861 ( 83.87%) -1.25945 6 38.47 -1.59104 ( 25.95%) -1.13420 ( 74.05%) -1.25275 7 43.70 -1.51580 ( 36.84%) -1.09646 ( 63.16%) -1.25095 8 47.73 -1.46367 ( 45.37%) -1.07029 ( 54.63%) -1.24878 9 55.14 -1.37868 ( 59.65%) -1.02758 ( 40.35%) -1.23703 10 57.75 -1.35136 ( 64.03%) -1.01383 ( 35.97%) -1.22995 11 65.95 -1.27328 ( 75.17%) -0.97450 ( 24.83%) -1.19909 12 66.16 -1.27143 ( 75.41%) -0.97357 ( 24.59%) -1.19817 13 68.23 -1.25333 ( 77.62%) -0.96444 ( 22.38%) -1.18867 14 73.79 -1.20743 ( 82.59%) -0.94126 ( 17.41%) -1.16108 15 78.41 -1.17180 ( 85.81%) -0.92325 ( 14.19%) -1.13654 16 88.32 -1.10223 ( 90.69%) -0.88799 ( 9.31%) -1.08227 17 94.14 -1.06505 ( 92.63%) -0.86910 ( 7.37%) -1.05061 18 97.92 -1.04210 ( 93.64%) -0.85742 ( 6.36%) -1.03035 19 105.33 -0.99979 ( 95.17%) -0.83584 ( 4.83%) -0.99186 20 109.90 -0.97518 ( 95.89%) -0.82325 ( 4.11%) -0.96893 21 116.23 -0.94278 ( 96.69%) -0.80665 ( 3.31%) -0.93828 22 123.77 -0.90657 ( 97.41%) -0.78804 ( 2.59%) -0.90350 23 133.20 -0.86441 ( 98.05%) -0.76627 ( 1.95%) -0.86250 24 139.75 -0.83700 ( 98.39%) -0.75206 ( 1.61%) -0.83563 25 152.31 -0.78807 ( 98.85%) -0.72657 ( 1.15%) -0.78737 26 158.27 -0.76635 ( 99.01%) -0.71519 ( 0.99%) -0.76584 27 162.92 -0.75003 ( 99.12%) -0.70662 ( 0.88%) -0.74965 28 165.30 -0.74189 ( 99.17%) -0.70233 ( 0.83%) -0.74156 29 167.08 -0.73586 ( 99.20%) -0.69915 ( 0.80%) -0.73556 30 170.22 -0.72543 ( 99.26%) -0.69364 ( 0.74%) -0.72519 31 171.99 -0.71962 ( 99.29%) -0.69057 ( 0.71%) -0.71942 32 180.21 -0.69358 ( 99.41%) -0.67674 ( 0.59%) -0.69348 33 195.75 -0.64779 ( 99.58%) -0.65224 ( 0.42%) -0.64781 34 206.02 -0.61975 ( 99.65%) -0.63709 ( 0.35%) -0.61981 35 211.77 -0.60476 ( 99.69%) -0.62893 ( 0.31%) -0.60483 36 217.12 -0.59123 ( 99.72%) -0.62154 ( 0.28%) -0.59131 37 228.87 -0.56283 ( 99.77%) -0.60592 ( 0.23%) -0.56293 38 244.09 -0.52857 ( 99.82%) -0.58685 ( 0.18%) -0.52868 39 250.14 -0.51567 ( 99.84%) -0.57960 ( 0.16%) -0.51578 40 256.12 -0.50329 ( 99.85%) -0.57260 ( 0.15%) -0.50339 41 263.35 -0.48881 ( 99.87%) -0.56436 ( 0.13%) -0.48891 42 266.35 -0.48294 ( 99.88%) -0.56100 ( 0.12%) -0.48304 43 277.38 -0.46206 ( 99.89%) -0.54897 ( 0.11%) -0.46215 44 283.28 -0.45133 ( 99.90%) -0.54274 ( 0.10%) -0.45142 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.952E+22 29438.099 182.647 184.072 ROT 0.798E+08 888.752 2.981 39.139 INT 0.760E+30 30326.852 185.628 223.211 TR 0.242E+29 1481.254 4.968 46.093 TOT 31808.1056 190.5962 269.3040 1126.7680 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.506894E-01 0.789317E+00 0.127955E+00 0.661362E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -161.761504225220 Eh :: ::.................................................:: :: total energy -162.422866432216 Eh :: :: zero point energy 0.738627790039 Eh :: :: G(RRHO) w/o ZPVE -0.077265583043 Eh :: :: G(RRHO) contrib. 0.661362206996 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 -162.422866432216 Eh | | TOTAL ENTHALPY -161.633549199380 Eh | | TOTAL FREE ENERGY -161.761504225220 Eh | | GRADIENT NORM 0.000525082958 Eh/α | | HOMO-LUMO GAP 0.445209444412 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:18.743 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 59.900 sec * cpu-time: 0 d, 0 h, 7 min, 19.500 sec * ratio c/w: 7.337 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.148 sec * cpu-time: 0 d, 0 h, 0 min, 0.839 sec * ratio c/w: 5.667 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 30.553 sec * cpu-time: 0 d, 0 h, 3 min, 32.003 sec * ratio c/w: 6.939 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 29.026 sec * cpu-time: 0 d, 0 h, 3 min, 45.417 sec * ratio c/w: 7.766 speedup