----------------------------------------------------------- | ===================== | | 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 09:48:34.883 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111112111111111111111111111111111111111111111111111111111111111 11111111111111111111 # atoms in fragment 1/2: 91 1 fragment masses (1/2) : 738.11 1.01 CMA distance (Bohr) : 7.127 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 248 : : # atomic orbitals 244 : : # shells 140 : : # electrons 239 : : 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 -130.7468119 -0.130747E+03 0.842E-05 1.05 0.0 T 2 -130.7468119 0.417089E-09 0.383E-04 1.05 27.2 T 3 -130.7468119 -0.457561E-09 0.538E-05 1.05 193.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0532264 -28.6597 ... ... ... ... 114 2.0000 -0.3758753 -10.2281 115 2.0000 -0.3743985 -10.1879 116 2.0000 -0.3266218 -8.8878 117 2.0000 -0.3247171 -8.8360 118 2.0000 -0.3090473 -8.4096 119 1.6550 -0.2784206 -7.5762 120 1.3450 -0.2772021 -7.5431 (HOMO) 121 -0.2385240 -6.4906 (LUMO) 122 -0.2384978 -6.4899 123 -0.2376344 -6.4664 124 -0.2258953 -6.1469 125 -0.2250516 -6.1240 ... ... ... 244 1.2980255 35.3211 ------------------------------------------------------------- HL-Gap 0.0386782 Eh 1.0525 eV Fermi-level -0.2679835 Eh -7.2922 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.641%) Dispersion ... 0 min, 0.001 sec ( 1.993%) classical contributions ... 0 min, 0.000 sec ( 0.277%) integral evaluation ... 0 min, 0.009 sec ( 11.759%) iterations ... 0 min, 0.025 sec ( 33.924%) molecular gradient ... 0 min, 0.036 sec ( 48.408%) printout ... 0 min, 0.001 sec ( 0.964%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.097317680193 Eh :: :: total w/o Gsasa/hb -129.052801239593 Eh :: :: gradient norm 0.072940589301 Eh/a0 :: :: HOMO-LUMO gap 1.052486496362 eV :: ::.................................................:: :: SCC energy -130.746811941571 Eh :: :: -> isotropic ES 0.071691861835 Eh :: :: -> anisotropic ES 0.020818351906 Eh :: :: -> anisotropic XC 0.076766060554 Eh :: :: -> dispersion -0.123359289699 Eh :: :: -> Gsolv -0.051807869883 Eh :: :: -> Gelec -0.007291429283 Eh :: :: -> Gsasa -0.049040320472 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.645550364988 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000047 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 9.9408714621199712E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010004 0.010058 0.010087 0.010161 0.010209 0.010356 0.010369 0.010602 0.010774 0.010794 0.010892 Highest eigenvalues 1.883881 1.885519 1.885982 1.949430 1.949593 1.950487 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -130.7468119 -0.130747E+03 0.586E-05 1.05 0.0 T 2 -130.7468119 0.874820E-10 0.185E-04 1.05 56.3 T 3 -130.7468119 -0.923137E-10 0.665E-05 1.05 156.8 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.035 sec * total energy : -129.0973177 Eh change -0.1355716E-10 Eh gradient norm : 0.0729406 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3480655 α lambda -0.1630182E-01 maximum displ.: 0.1122938 α in ANC's #163, #50, #127, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -130.8325855 -0.130833E+03 0.727E-01 1.13 0.0 T 2 -130.8031178 0.294677E-01 0.289E+00 1.11 1.0 T 3 -130.8343442 -0.312264E-01 0.226E-01 1.19 1.0 T 4 -130.8329108 0.143339E-02 0.614E-01 1.17 1.0 T 5 -130.8343282 -0.141739E-02 0.196E-01 1.17 1.0 T 6 -130.8343804 -0.521971E-04 0.163E-01 1.18 1.0 T 7 -130.8344727 -0.923863E-04 0.643E-02 1.18 1.0 T 8 -130.8344859 -0.131554E-04 0.337E-02 1.18 1.0 T 9 -130.8344913 -0.537920E-05 0.617E-03 1.18 1.7 T 10 -130.8344908 0.441737E-06 0.177E-02 1.18 1.0 T 11 -130.8344920 -0.117200E-05 0.863E-03 1.18 1.2 T 12 -130.8344923 -0.338888E-06 0.561E-03 1.18 1.9 T 13 -130.8344924 -0.289139E-07 0.973E-03 1.18 1.1 T 14 -130.8344928 -0.436351E-06 0.186E-03 1.18 5.6 T 15 -130.8344928 0.437376E-08 0.232E-03 1.18 4.5 T 16 -130.8344928 -0.197266E-07 0.976E-04 1.18 10.7 T 17 -130.8344928 -0.388238E-08 0.263E-04 1.18 39.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.035 sec * total energy : -129.1070868 Eh change -0.9769096E-02 Eh gradient norm : 0.0319683 Eh/α predicted -0.9139311E-02 ( -6.45%) displ. norm : 0.3721329 α lambda -0.6224418E-02 maximum displ.: 0.1329194 α in ANC's #57, #39, #50, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -130.8875625 -0.130888E+03 0.402E-01 1.16 0.0 T 2 -130.8729756 0.145869E-01 0.197E+00 1.16 1.0 T 3 -130.8878657 -0.148901E-01 0.257E-01 1.18 1.0 T 4 -130.8881434 -0.277681E-03 0.991E-02 1.19 1.0 T 5 -130.8880798 0.636118E-04 0.183E-01 1.19 1.0 T 6 -130.8881470 -0.672212E-04 0.860E-02 1.19 1.0 T 7 -130.8881783 -0.312781E-04 0.312E-02 1.19 1.0 T 8 -130.8881825 -0.424399E-05 0.621E-03 1.19 1.7 T 9 -130.8881826 -0.666287E-07 0.609E-03 1.19 1.7 T 10 -130.8881835 -0.938837E-06 0.352E-03 1.19 3.0 T 11 -130.8881837 -0.130974E-06 0.373E-03 1.19 2.8 T 12 -130.8881838 -0.140962E-06 0.197E-03 1.19 5.3 T 13 -130.8881839 -0.127360E-06 0.152E-03 1.19 6.9 T 14 -130.8881840 -0.413466E-07 0.100E-03 1.19 10.4 T 15 -130.8881840 -0.204602E-07 0.442E-04 1.19 23.6 T 16 -130.8881840 -0.560831E-08 0.832E-05 1.19 125.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.035 sec * total energy : -129.1097436 Eh change -0.2656789E-02 Eh gradient norm : 0.0166014 Eh/α predicted -0.3543195E-02 ( 33.36%) displ. norm : 0.2051624 α lambda -0.1397561E-02 maximum displ.: 0.0839822 α in ANC's #15, #17, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -130.8817054 -0.130882E+03 0.137E-01 1.19 0.0 T 2 -130.8801100 0.159536E-02 0.671E-01 1.19 1.0 T 3 -130.8817567 -0.164667E-02 0.450E-02 1.20 1.0 T 4 -130.8816878 0.689158E-04 0.123E-01 1.19 1.0 T 5 -130.8817462 -0.584532E-04 0.633E-02 1.19 1.0 T 6 -130.8817606 -0.143466E-04 0.124E-02 1.20 1.0 T 7 -130.8817614 -0.856405E-06 0.628E-03 1.20 1.7 T 8 -130.8817616 -0.149408E-06 0.260E-03 1.20 4.0 T 9 -130.8817616 -0.426660E-07 0.227E-03 1.20 4.6 T 10 -130.8817617 -0.198316E-07 0.110E-03 1.20 9.5 T 11 -130.8817617 -0.183033E-07 0.516E-04 1.20 20.2 T 12 -130.8817617 -0.431709E-08 0.405E-04 1.20 25.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.036 sec * total energy : -129.1106680 Eh change -0.9244003E-03 Eh gradient norm : 0.0058573 Eh/α predicted -0.7281947E-03 ( -21.23%) displ. norm : 0.2466045 α lambda -0.5687041E-03 maximum displ.: 0.1213091 α in ANC's #15, #11, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -130.8759790 -0.130876E+03 0.540E-02 1.19 0.0 T 2 -130.8758970 0.819794E-04 0.161E-01 1.19 1.0 T 3 -130.8759778 -0.808297E-04 0.665E-02 1.19 1.0 T 4 -130.8759865 -0.862611E-05 0.368E-02 1.19 1.0 T 5 -130.8759862 0.273827E-06 0.334E-02 1.19 1.0 T 6 -130.8759785 0.772214E-05 0.468E-02 1.19 1.0 T 7 -130.8759899 -0.114540E-04 0.539E-03 1.19 1.9 T 8 -130.8759901 -0.181805E-06 0.204E-03 1.19 5.1 T 9 -130.8759901 -0.232556E-07 0.213E-03 1.19 4.9 T 10 -130.8759902 -0.358439E-07 0.106E-03 1.19 9.8 T 11 -130.8759902 -0.334478E-07 0.678E-04 1.19 15.4 T 12 -130.8759902 -0.100395E-07 0.468E-04 1.19 22.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.035 sec * total energy : -129.1110691 Eh change -0.4011243E-03 Eh gradient norm : 0.0036211 Eh/α predicted -0.3016463E-03 ( -24.80%) displ. norm : 0.2845887 α lambda -0.3611768E-03 maximum displ.: 0.1502744 α in ANC's #15, #11, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -130.8747042 -0.130875E+03 0.558E-02 1.19 0.0 T 2 -130.8745994 0.104816E-03 0.155E-01 1.18 1.0 T 3 -130.8746843 -0.849137E-04 0.903E-02 1.18 1.0 T 4 -130.8747133 -0.290559E-04 0.324E-02 1.18 1.0 T 5 -130.8747149 -0.151071E-05 0.229E-02 1.19 1.0 T 6 -130.8747158 -0.898733E-06 0.958E-03 1.19 1.1 T 7 -130.8747159 -0.122867E-06 0.828E-03 1.19 1.3 T 8 -130.8747162 -0.320818E-06 0.187E-03 1.19 5.6 T 9 -130.8747162 -0.177628E-07 0.203E-03 1.19 5.1 T 10 -130.8747162 -0.208141E-07 0.105E-03 1.19 9.9 T 11 -130.8747163 -0.318175E-07 0.579E-04 1.19 18.0 T 12 -130.8747163 -0.103491E-07 0.404E-04 1.19 25.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.034 sec * total energy : -129.1113389 Eh change -0.2698120E-03 Eh gradient norm : 0.0042729 Eh/α predicted -0.1952154E-03 ( -27.65%) displ. norm : 0.2850544 α lambda -0.2781975E-03 maximum displ.: 0.1505108 α in ANC's #11, #15, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -130.8761283 -0.130876E+03 0.512E-02 1.18 0.0 T 2 -130.8760478 0.805011E-04 0.132E-01 1.18 1.0 T 3 -130.8761058 -0.579777E-04 0.801E-02 1.18 1.0 T 4 -130.8761335 -0.277444E-04 0.331E-02 1.18 1.0 T 5 -130.8761320 0.154498E-05 0.372E-02 1.18 1.0 T 6 -130.8761305 0.151116E-05 0.432E-02 1.18 1.0 T 7 -130.8761364 -0.591932E-05 0.464E-03 1.18 2.2 T 8 -130.8761365 -0.133545E-06 0.109E-03 1.18 9.6 T 9 -130.8761365 -0.939556E-08 0.156E-03 1.18 6.7 T 10 -130.8761365 -0.586587E-08 0.811E-04 1.18 12.9 T 11 -130.8761366 -0.153538E-07 0.414E-04 1.18 25.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.035 sec * total energy : -129.1115557 Eh change -0.2168160E-03 Eh gradient norm : 0.0038104 Eh/α predicted -0.1504056E-03 ( -30.63%) displ. norm : 0.3026857 α lambda -0.2363247E-03 maximum displ.: 0.1702036 α in ANC's #11, #15, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -130.8788395 -0.130879E+03 0.601E-02 1.18 0.0 T 2 -130.8786693 0.170184E-03 0.225E-01 1.17 1.0 T 3 -130.8788370 -0.167686E-03 0.542E-02 1.17 1.0 T 4 -130.8788447 -0.777031E-05 0.304E-02 1.18 1.0 T 5 -130.8788337 0.110429E-04 0.634E-02 1.18 1.0 T 6 -130.8788470 -0.133312E-04 0.162E-02 1.18 1.0 T 7 -130.8788484 -0.140029E-05 0.426E-03 1.18 2.4 T 8 -130.8788485 -0.798226E-07 0.923E-04 1.17 11.3 T 9 -130.8788485 -0.150399E-07 0.758E-04 1.18 13.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1117330 Eh change -0.1772579E-03 Eh gradient norm : 0.0028278 Eh/α predicted -0.1289896E-03 ( -27.23%) displ. norm : 0.2622237 α lambda -0.1529334E-03 maximum displ.: 0.1568761 α in ANC's #11, #15, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -130.8807563 -0.130881E+03 0.766E-02 1.17 0.0 T 2 -130.8802964 0.459835E-03 0.393E-01 1.17 1.0 T 3 -130.8807668 -0.470378E-03 0.399E-02 1.17 1.0 T 4 -130.8807694 -0.258384E-05 0.285E-02 1.17 1.0 T 5 -130.8807625 0.688862E-05 0.432E-02 1.17 1.0 T 6 -130.8807687 -0.623571E-05 0.218E-02 1.17 1.0 T 7 -130.8807712 -0.241511E-05 0.352E-03 1.17 3.0 T 8 -130.8807712 -0.604015E-07 0.117E-03 1.17 8.9 T 9 -130.8807712 -0.184347E-07 0.114E-03 1.17 9.1 T 10 -130.8807712 -0.218108E-08 0.655E-04 1.17 15.9 T 11 -130.8807712 -0.106282E-07 0.389E-04 1.17 26.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.036 sec * total energy : -129.1118529 Eh change -0.1199294E-03 Eh gradient norm : 0.0020606 Eh/α predicted -0.8172741E-04 ( -31.85%) displ. norm : 0.2491685 α lambda -0.1304762E-03 maximum displ.: 0.1527287 α in ANC's #11, #2, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -130.8816619 -0.130882E+03 0.988E-02 1.16 0.0 T 2 -130.8807681 0.893736E-03 0.552E-01 1.17 1.0 T 3 -130.8816832 -0.915113E-03 0.444E-02 1.16 1.0 T 4 -130.8816856 -0.232219E-05 0.313E-02 1.16 1.0 T 5 -130.8816693 0.162597E-04 0.602E-02 1.16 1.0 T 6 -130.8816865 -0.172291E-04 0.173E-02 1.16 1.0 T 7 -130.8816880 -0.145090E-05 0.370E-03 1.16 2.8 T 8 -130.8816881 -0.662650E-07 0.137E-03 1.16 7.6 T 9 -130.8816881 -0.132511E-07 0.104E-03 1.16 10.1 T 10 -130.8816881 -0.637627E-08 0.630E-04 1.16 16.5 T 11 -130.8816881 -0.108298E-07 0.394E-04 1.16 26.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.036 sec * total energy : -129.1119616 Eh change -0.1086492E-03 Eh gradient norm : 0.0018050 Eh/α predicted -0.6929104E-04 ( -36.22%) displ. norm : 0.4429264 α lambda -0.1471680E-03 maximum displ.: 0.2680062 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -130.8810721 -0.130881E+03 0.186E-01 1.15 0.0 T 2 -130.8777558 0.331636E-02 0.106E+00 1.16 1.0 T 3 -130.8811505 -0.339479E-02 0.821E-02 1.15 1.0 T 4 -130.8811569 -0.631594E-05 0.595E-02 1.15 1.0 T 5 -130.8810918 0.651058E-04 0.119E-01 1.16 1.0 T 6 -130.8811631 -0.713784E-04 0.251E-02 1.15 1.0 T 7 -130.8811661 -0.298705E-05 0.698E-03 1.15 1.5 T 8 -130.8811663 -0.221487E-06 0.243E-03 1.15 4.3 T 9 -130.8811664 -0.329943E-07 0.169E-03 1.15 6.2 T 10 -130.8811664 -0.190229E-07 0.906E-04 1.15 11.5 T 11 -130.8811664 -0.224948E-07 0.565E-04 1.15 18.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.035 sec * total energy : -129.1121284 Eh change -0.1667966E-03 Eh gradient norm : 0.0028744 Eh/α predicted -0.8000029E-04 ( -52.04%) displ. norm : 0.2661107 α lambda -0.1155179E-03 maximum displ.: 0.1584114 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -130.8805188 -0.130881E+03 0.863E-02 1.15 0.0 T 2 -130.8798401 0.678765E-03 0.471E-01 1.16 1.0 T 3 -130.8805352 -0.695151E-03 0.379E-02 1.15 1.0 T 4 -130.8805308 0.443942E-05 0.481E-02 1.15 1.0 T 5 -130.8805144 0.163851E-04 0.677E-02 1.15 1.0 T 6 -130.8805376 -0.231937E-04 0.107E-02 1.15 1.0 T 7 -130.8805381 -0.563957E-06 0.328E-03 1.15 3.2 T 8 -130.8805382 -0.546753E-07 0.810E-04 1.15 12.9 T 9 -130.8805382 -0.400834E-08 0.784E-04 1.15 13.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.035 sec * total energy : -129.1122316 Eh change -0.1032691E-03 Eh gradient norm : 0.0028137 Eh/α predicted -0.6185048E-04 ( -40.11%) displ. norm : 0.4331015 α lambda -0.1895627E-03 maximum displ.: 0.2492454 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -130.8792744 -0.130879E+03 0.109E-01 1.15 0.0 T 2 -130.8782297 0.104474E-02 0.557E-01 1.16 1.0 T 3 -130.8792996 -0.106991E-02 0.492E-02 1.15 1.0 T 4 -130.8792751 0.245543E-04 0.939E-02 1.15 1.0 T 5 -130.8792662 0.889500E-05 0.870E-02 1.15 1.0 T 6 -130.8793030 -0.368570E-04 0.103E-02 1.15 1.0 T 7 -130.8793036 -0.599321E-06 0.443E-03 1.15 2.4 T 8 -130.8793037 -0.983973E-07 0.874E-04 1.15 11.9 T 9 -130.8793037 -0.857108E-08 0.638E-04 1.15 16.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -129.1123914 Eh change -0.1597568E-03 Eh gradient norm : 0.0025119 Eh/α predicted -0.1125657E-03 ( -29.54%) displ. norm : 0.5227572 α lambda -0.1931274E-03 maximum displ.: 0.2972389 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -130.8777051 -0.130878E+03 0.102E-01 1.16 0.0 T 2 -130.8769388 0.766272E-03 0.441E-01 1.16 1.0 T 3 -130.8777227 -0.783939E-03 0.538E-02 1.15 1.0 T 4 -130.8776923 0.304813E-04 0.102E-01 1.15 1.0 T 5 -130.8777062 -0.138977E-04 0.698E-02 1.15 1.0 T 6 -130.8777268 -0.206073E-04 0.829E-03 1.15 1.3 T 7 -130.8777272 -0.448057E-06 0.403E-03 1.15 2.6 T 8 -130.8777273 -0.774590E-07 0.129E-03 1.15 8.1 T 9 -130.8777273 -0.854862E-08 0.132E-03 1.15 7.9 T 10 -130.8777273 -0.670661E-08 0.535E-04 1.15 19.5 T 11 -130.8777273 -0.516798E-08 0.304E-04 1.15 34.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1125454 Eh change -0.1540465E-03 Eh gradient norm : 0.0026924 Eh/α predicted -0.1229527E-03 ( -20.18%) displ. norm : 0.4692604 α lambda -0.1518050E-03 maximum displ.: 0.2612742 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -130.8777487 -0.130878E+03 0.762E-02 1.16 0.0 T 2 -130.8774771 0.271631E-03 0.241E-01 1.16 1.0 T 3 -130.8777495 -0.272346E-03 0.565E-02 1.16 1.0 T 4 -130.8777347 0.148035E-04 0.782E-02 1.16 1.0 T 5 -130.8777549 -0.202487E-04 0.307E-02 1.15 1.0 T 6 -130.8777578 -0.290398E-05 0.761E-03 1.16 1.4 T 7 -130.8777581 -0.288030E-06 0.316E-03 1.16 3.3 T 8 -130.8777581 -0.468507E-07 0.144E-03 1.16 7.3 T 9 -130.8777582 -0.979557E-08 0.107E-03 1.16 9.7 T 10 -130.8777582 -0.493509E-08 0.457E-04 1.15 22.8 T 11 -130.8777582 -0.478590E-08 0.302E-04 1.16 34.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1126673 Eh change -0.1218848E-03 Eh gradient norm : 0.0027872 Eh/α predicted -0.9261827E-04 ( -24.01%) displ. norm : 0.3950666 α lambda -0.1367372E-03 maximum displ.: 0.2083115 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -130.8794502 -0.130879E+03 0.625E-02 1.17 0.0 T 2 -130.8793530 0.971666E-04 0.167E-01 1.16 1.0 T 3 -130.8794455 -0.924336E-04 0.545E-02 1.16 1.0 T 4 -130.8794225 0.229279E-04 0.850E-02 1.16 1.0 T 5 -130.8794414 -0.188957E-04 0.588E-02 1.16 1.0 T 6 -130.8794554 -0.139618E-04 0.274E-03 1.16 3.8 T 7 -130.8794555 -0.125150E-06 0.210E-03 1.16 5.0 T 8 -130.8794555 -0.191554E-07 0.109E-03 1.16 9.6 T 9 -130.8794555 -0.832074E-08 0.742E-04 1.16 14.1 T 10 -130.8794555 -0.340987E-08 0.536E-04 1.16 19.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.035 sec * total energy : -129.1127777 Eh change -0.1104264E-03 Eh gradient norm : 0.0023303 Eh/α predicted -0.7904364E-04 ( -28.42%) displ. norm : 0.3676165 α lambda -0.1258691E-03 maximum displ.: 0.2046196 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -130.8809107 -0.130881E+03 0.531E-02 1.17 0.0 T 2 -130.8808987 0.120037E-04 0.775E-02 1.16 1.0 T 3 -130.8809019 -0.314029E-05 0.685E-02 1.16 1.0 T 4 -130.8808875 0.143928E-04 0.763E-02 1.16 1.0 T 5 -130.8809135 -0.260343E-04 0.626E-03 1.16 1.7 T 6 -130.8809131 0.404248E-06 0.129E-02 1.16 1.0 T 7 -130.8809140 -0.871184E-06 0.280E-03 1.16 3.7 T 8 -130.8809140 -0.225856E-07 0.959E-04 1.16 10.9 T 9 -130.8809140 -0.861306E-08 0.510E-04 1.16 20.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1128786 Eh change -0.1008963E-03 Eh gradient norm : 0.0019254 Eh/α predicted -0.7144106E-04 ( -29.19%) displ. norm : 0.5055533 α lambda -0.1039139E-03 maximum displ.: 0.2923879 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -130.8819609 -0.130882E+03 0.822E-02 1.17 0.0 T 2 -130.8817302 0.230709E-03 0.258E-01 1.16 1.0 T 3 -130.8819599 -0.229642E-03 0.688E-02 1.16 1.0 T 4 -130.8819442 0.156932E-04 0.806E-02 1.16 1.0 T 5 -130.8819373 0.683589E-05 0.916E-02 1.16 1.0 T 6 -130.8819721 -0.348002E-04 0.965E-03 1.16 1.1 T 7 -130.8819729 -0.803276E-06 0.356E-03 1.16 2.9 T 8 -130.8819730 -0.421311E-07 0.216E-03 1.16 4.8 T 9 -130.8819730 -0.226460E-07 0.115E-03 1.16 9.0 T 10 -130.8819730 -0.617999E-08 0.497E-04 1.16 21.0 T 11 -130.8819730 -0.481671E-08 0.281E-04 1.16 37.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.035 sec * total energy : -129.1129902 Eh change -0.1115363E-03 Eh gradient norm : 0.0022661 Eh/α predicted -0.5785973E-04 ( -48.12%) displ. norm : 0.2133533 α lambda -0.6526676E-04 maximum displ.: 0.1293532 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -130.8821025 -0.130882E+03 0.682E-02 1.16 0.0 T 2 -130.8816992 0.403267E-03 0.360E-01 1.16 1.0 T 3 -130.8821133 -0.414112E-03 0.284E-02 1.16 1.0 T 4 -130.8821131 0.243060E-06 0.254E-02 1.16 1.0 T 5 -130.8821046 0.848442E-05 0.478E-02 1.16 1.0 T 6 -130.8821148 -0.102236E-04 0.100E-02 1.16 1.0 T 7 -130.8821153 -0.494213E-06 0.236E-03 1.16 4.4 T 8 -130.8821153 -0.227913E-07 0.550E-04 1.16 19.0 T 9 -130.8821153 -0.756114E-08 0.333E-04 1.16 31.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1130499 Eh change -0.5968801E-04 Eh gradient norm : 0.0020449 Eh/α predicted -0.3412171E-04 ( -42.83%) displ. norm : 0.3152879 α lambda -0.1222055E-03 maximum displ.: 0.1893966 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -130.8824331 -0.130882E+03 0.145E-01 1.15 0.0 T 2 -130.8803873 0.204585E-02 0.810E-01 1.16 1.0 T 3 -130.8824877 -0.210041E-02 0.508E-02 1.15 1.0 T 4 -130.8824907 -0.303620E-05 0.355E-02 1.15 1.0 T 5 -130.8824695 0.212648E-04 0.751E-02 1.15 1.0 T 6 -130.8824939 -0.244753E-04 0.171E-02 1.15 1.0 T 7 -130.8824952 -0.130062E-05 0.515E-03 1.15 2.0 T 8 -130.8824953 -0.866084E-07 0.171E-03 1.15 6.1 T 9 -130.8824954 -0.348436E-07 0.109E-03 1.15 9.5 T 10 -130.8824954 -0.144655E-08 0.602E-04 1.15 17.3 T 11 -130.8824954 -0.862252E-08 0.280E-04 1.15 37.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.035 sec * total energy : -129.1131544 Eh change -0.1045313E-03 Eh gradient norm : 0.0018878 Eh/α predicted -0.6717772E-04 ( -35.73%) displ. norm : 0.6479174 α lambda -0.1399728E-03 maximum displ.: 0.3904417 α in ANC's #2, #4, #6, ... * RMSD in coord.: 0.5737175 α energy gain -0.1583671E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9330036676826775E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010083 0.010113 0.010227 0.010312 0.010415 0.010445 0.010700 0.010884 0.010989 0.011020 Highest eigenvalues 1.966786 1.967900 1.969197 2.027054 2.029605 2.030658 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -130.8793046 -0.130879E+03 0.291E-01 1.13 0.0 T 2 -130.8715142 0.779034E-02 0.159E+00 1.14 1.0 T 3 -130.8795119 -0.799770E-02 0.111E-01 1.13 1.0 T 4 -130.8795352 -0.232850E-04 0.673E-02 1.13 1.0 T 5 -130.8794639 0.713140E-04 0.132E-01 1.13 1.0 T 6 -130.8795398 -0.758472E-04 0.447E-02 1.13 1.0 T 7 -130.8795484 -0.865694E-05 0.122E-02 1.13 1.0 T 8 -130.8795488 -0.346976E-06 0.495E-03 1.13 2.1 T 9 -130.8795490 -0.200756E-06 0.206E-03 1.13 5.1 T 10 -130.8795490 -0.125516E-07 0.121E-03 1.13 8.6 T 11 -130.8795490 -0.322767E-07 0.660E-04 1.13 15.8 T 12 -130.8795490 -0.753272E-08 0.453E-04 1.13 23.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.036 sec * total energy : -129.1132941 Eh change -0.1397612E-03 Eh gradient norm : 0.0030167 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0414076 α lambda -0.3792410E-04 maximum displ.: 0.0173509 α in ANC's #2, #17, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -130.8812325 -0.130881E+03 0.139E-02 1.14 0.0 T 2 -130.8812203 0.121331E-04 0.620E-02 1.14 1.0 T 3 -130.8812330 -0.126315E-04 0.751E-03 1.14 1.4 T 4 -130.8812328 0.195179E-06 0.100E-02 1.14 1.0 T 5 -130.8812321 0.654618E-06 0.135E-02 1.14 1.0 T 6 -130.8812331 -0.957882E-06 0.107E-03 1.14 9.8 T 7 -130.8812331 -0.301459E-07 0.599E-04 1.14 17.4 T 8 -130.8812331 -0.183837E-08 0.323E-04 1.14 32.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -129.1133246 Eh change -0.3049351E-04 Eh gradient norm : 0.0014716 Eh/α predicted -0.1901640E-04 ( -37.64%) displ. norm : 0.1770717 α lambda -0.6353064E-04 maximum displ.: 0.0772946 α in ANC's #2, #1, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -130.8842381 -0.130884E+03 0.646E-02 1.15 0.0 T 2 -130.8839652 0.272934E-03 0.301E-01 1.14 1.0 T 3 -130.8842501 -0.284846E-03 0.288E-02 1.15 1.0 T 4 -130.8842504 -0.346024E-06 0.267E-02 1.15 1.0 T 5 -130.8842448 0.556462E-05 0.361E-02 1.15 1.0 T 6 -130.8842514 -0.652611E-05 0.973E-03 1.15 1.1 T 7 -130.8842521 -0.779653E-06 0.303E-03 1.15 3.4 T 8 -130.8842522 -0.501171E-07 0.121E-03 1.15 8.6 T 9 -130.8842522 -0.151908E-07 0.108E-03 1.15 9.6 T 10 -130.8842522 -0.120517E-07 0.102E-03 1.15 10.2 T 11 -130.8842522 -0.164538E-07 0.558E-04 1.15 18.7 T 12 -130.8842522 -0.969177E-08 0.374E-04 1.15 27.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.034 sec * total energy : -129.1133737 Eh change -0.4903792E-04 Eh gradient norm : 0.0031579 Eh/α predicted -0.3220896E-04 ( -34.32%) displ. norm : 0.0598463 α lambda -0.2387283E-04 maximum displ.: 0.0296970 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -130.8832833 -0.130883E+03 0.150E-02 1.15 0.0 T 2 -130.8832638 0.194208E-04 0.674E-02 1.15 1.0 T 3 -130.8832838 -0.199368E-04 0.856E-03 1.15 1.2 T 4 -130.8832830 0.755437E-06 0.177E-02 1.15 1.0 T 5 -130.8832837 -0.721029E-06 0.739E-03 1.15 1.4 T 6 -130.8832840 -0.247123E-06 0.251E-03 1.15 4.2 T 7 -130.8832840 -0.344989E-07 0.886E-04 1.15 11.8 T 8 -130.8832840 -0.354760E-08 0.253E-04 1.15 41.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -129.1133948 Eh change -0.2109422E-04 Eh gradient norm : 0.0024012 Eh/α predicted -0.1198037E-04 ( -43.21%) displ. norm : 0.2048810 α lambda -0.7272607E-04 maximum displ.: 0.1003947 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -130.8802609 -0.130880E+03 0.395E-02 1.14 0.0 T 2 -130.8801647 0.961754E-04 0.148E-01 1.14 1.0 T 3 -130.8802640 -0.993074E-04 0.242E-02 1.14 1.0 T 4 -130.8802522 0.118167E-04 0.637E-02 1.14 1.0 T 5 -130.8802642 -0.120641E-04 0.152E-02 1.14 1.0 T 6 -130.8802655 -0.129494E-05 0.628E-03 1.14 1.7 T 7 -130.8802658 -0.279755E-06 0.202E-03 1.14 5.2 T 8 -130.8802658 -0.196992E-07 0.587E-04 1.14 17.8 T 9 -130.8802658 -0.131857E-08 0.377E-04 1.14 27.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -129.1134457 Eh change -0.5089690E-04 Eh gradient norm : 0.0017859 Eh/α predicted -0.3788968E-04 ( -25.56%) displ. norm : 0.2902997 α lambda -0.4144594E-04 maximum displ.: 0.1458079 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -130.8783127 -0.130878E+03 0.919E-02 1.14 0.0 T 2 -130.8775190 0.793697E-03 0.457E-01 1.14 1.0 T 3 -130.8783331 -0.814019E-03 0.417E-02 1.13 1.0 T 4 -130.8783097 0.234028E-04 0.842E-02 1.13 1.0 T 5 -130.8783347 -0.249947E-04 0.427E-02 1.13 1.0 T 6 -130.8783394 -0.476481E-05 0.774E-03 1.13 1.3 T 7 -130.8783399 -0.473307E-06 0.314E-03 1.13 3.3 T 8 -130.8783399 -0.425093E-07 0.149E-03 1.13 7.0 T 9 -130.8783400 -0.141367E-07 0.935E-04 1.13 11.1 T 10 -130.8783400 -0.437714E-08 0.495E-04 1.13 21.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1134870 Eh change -0.4130812E-04 Eh gradient norm : 0.0031284 Eh/α predicted -0.2149955E-04 ( -47.95%) displ. norm : 0.1357777 α lambda -0.3346166E-04 maximum displ.: 0.0707528 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -130.8789928 -0.130879E+03 0.426E-02 1.13 0.0 T 2 -130.8788500 0.142886E-03 0.203E-01 1.13 1.0 T 3 -130.8789970 -0.147073E-03 0.183E-02 1.13 1.0 T 4 -130.8789927 0.436062E-05 0.342E-02 1.13 1.0 T 5 -130.8789959 -0.323009E-05 0.272E-02 1.13 1.0 T 6 -130.8789982 -0.227269E-05 0.217E-03 1.13 4.8 T 7 -130.8789982 -0.413717E-07 0.179E-03 1.13 5.8 T 8 -130.8789982 -0.158517E-07 0.628E-04 1.13 16.6 T 9 -130.8789982 -0.308313E-08 0.449E-04 1.13 23.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -129.1135169 Eh change -0.2990690E-04 Eh gradient norm : 0.0024361 Eh/α predicted -0.1704101E-04 ( -43.02%) displ. norm : 0.2672834 α lambda -0.7158190E-04 maximum displ.: 0.1405819 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -130.8811151 -0.130881E+03 0.102E-01 1.13 0.0 T 2 -130.8802835 0.831607E-03 0.503E-01 1.13 1.0 T 3 -130.8811404 -0.856827E-03 0.402E-02 1.13 1.0 T 4 -130.8811340 0.635164E-05 0.505E-02 1.13 1.0 T 5 -130.8811303 0.374702E-05 0.655E-02 1.13 1.0 T 6 -130.8811456 -0.153434E-04 0.538E-03 1.13 1.9 T 7 -130.8811458 -0.215822E-06 0.302E-03 1.13 3.5 T 8 -130.8811459 -0.665555E-07 0.158E-03 1.13 6.6 T 9 -130.8811459 -0.234976E-07 0.644E-04 1.13 16.2 T 10 -130.8811459 -0.273130E-08 0.571E-04 1.13 18.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1135724 Eh change -0.5555615E-04 Eh gradient norm : 0.0012288 Eh/α predicted -0.3834841E-04 ( -30.97%) displ. norm : 0.4542895 α lambda -0.5508304E-04 maximum displ.: 0.2411925 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -130.8823986 -0.130882E+03 0.141E-01 1.12 0.0 T 2 -130.8810356 0.136300E-02 0.658E-01 1.13 1.0 T 3 -130.8824438 -0.140819E-02 0.585E-02 1.12 1.0 T 4 -130.8824342 0.959096E-05 0.678E-02 1.12 1.0 T 5 -130.8824008 0.334780E-04 0.108E-01 1.12 1.0 T 6 -130.8824519 -0.511295E-04 0.968E-03 1.12 1.1 T 7 -130.8824526 -0.695757E-06 0.483E-03 1.12 2.2 T 8 -130.8824527 -0.100974E-06 0.246E-03 1.12 4.2 T 9 -130.8824527 -0.540308E-07 0.103E-03 1.12 10.1 T 10 -130.8824527 -0.476928E-08 0.783E-04 1.12 13.3 T 11 -130.8824528 -0.118283E-07 0.456E-04 1.12 22.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1136314 Eh change -0.5900047E-04 Eh gradient norm : 0.0027949 Eh/α predicted -0.3006894E-04 ( -49.04%) displ. norm : 0.2238456 α lambda -0.4034259E-04 maximum displ.: 0.1201263 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -130.8825599 -0.130883E+03 0.563E-02 1.12 0.0 T 2 -130.8823870 0.172909E-03 0.240E-01 1.12 1.0 T 3 -130.8825666 -0.179636E-03 0.240E-02 1.12 1.0 T 4 -130.8825658 0.860772E-06 0.290E-02 1.12 1.0 T 5 -130.8825658 -0.549935E-07 0.192E-02 1.12 1.0 T 6 -130.8825670 -0.122014E-05 0.111E-02 1.12 1.0 T 7 -130.8825677 -0.692910E-06 0.195E-03 1.12 5.3 T 8 -130.8825677 -0.123109E-07 0.767E-04 1.12 13.6 T 9 -130.8825678 -0.783371E-08 0.502E-04 1.12 20.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1136691 Eh change -0.3764736E-04 Eh gradient norm : 0.0026242 Eh/α predicted -0.2118367E-04 ( -43.73%) displ. norm : 0.3811065 α lambda -0.8626680E-04 maximum displ.: 0.2034595 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -130.8822799 -0.130882E+03 0.780E-02 1.12 0.0 T 2 -130.8819865 0.293362E-03 0.313E-01 1.12 1.0 T 3 -130.8822893 -0.302741E-03 0.430E-02 1.11 1.0 T 4 -130.8822772 0.120700E-04 0.664E-02 1.12 1.0 T 5 -130.8822752 0.198725E-05 0.589E-02 1.12 1.0 T 6 -130.8822928 -0.175936E-04 0.127E-02 1.12 1.0 T 7 -130.8822937 -0.863649E-06 0.267E-03 1.12 3.9 T 8 -130.8822937 -0.342232E-07 0.975E-04 1.12 10.7 T 9 -130.8822937 -0.159988E-07 0.669E-04 1.12 15.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -129.1137441 Eh change -0.7500211E-04 Eh gradient norm : 0.0015363 Eh/α predicted -0.4940269E-04 ( -34.13%) displ. norm : 0.7633001 α lambda -0.9867161E-04 maximum displ.: 0.4072927 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -130.8798955 -0.130880E+03 0.138E-01 1.11 0.0 T 2 -130.8790641 0.831397E-03 0.521E-01 1.11 1.0 T 3 -130.8799152 -0.851113E-03 0.897E-02 1.10 1.0 T 4 -130.8798799 0.353295E-04 0.123E-01 1.11 1.0 T 5 -130.8798723 0.761653E-05 0.111E-01 1.11 1.0 T 6 -130.8799333 -0.610323E-04 0.257E-02 1.11 1.0 T 7 -130.8799367 -0.335713E-05 0.473E-03 1.11 2.2 T 8 -130.8799368 -0.121596E-06 0.186E-03 1.11 5.6 T 9 -130.8799369 -0.589728E-07 0.115E-03 1.11 9.1 T 10 -130.8799369 -0.161923E-07 0.127E-03 1.11 8.2 T 11 -130.8799369 -0.149878E-07 0.563E-04 1.11 18.5 T 12 -130.8799369 -0.546476E-08 0.431E-04 1.11 24.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.035 sec * total energy : -129.1138453 Eh change -0.1012538E-03 Eh gradient norm : 0.0023690 Eh/α predicted -0.6211158E-04 ( -38.66%) displ. norm : 0.2859413 α lambda -0.4327362E-04 maximum displ.: 0.1543769 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -130.8803478 -0.130880E+03 0.482E-02 1.11 0.0 T 2 -130.8802616 0.861882E-04 0.170E-01 1.11 1.0 T 3 -130.8803505 -0.888569E-04 0.310E-02 1.11 1.0 T 4 -130.8803486 0.188475E-05 0.358E-02 1.11 1.0 T 5 -130.8803433 0.531182E-05 0.427E-02 1.11 1.0 T 6 -130.8803523 -0.904593E-05 0.103E-02 1.11 1.0 T 7 -130.8803529 -0.552495E-06 0.152E-03 1.11 6.9 T 8 -130.8803529 -0.134910E-07 0.655E-04 1.11 15.9 T 9 -130.8803529 -0.822499E-08 0.560E-04 1.11 18.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1138841 Eh change -0.3874398E-04 Eh gradient norm : 0.0023401 Eh/α predicted -0.2340820E-04 ( -39.58%) displ. norm : 0.4449978 α lambda -0.8037153E-04 maximum displ.: 0.2401309 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -130.8813265 -0.130881E+03 0.690E-02 1.11 0.0 T 2 -130.8811732 0.153332E-03 0.227E-01 1.11 1.0 T 3 -130.8813318 -0.158570E-03 0.460E-02 1.11 1.0 T 4 -130.8813319 -0.152701E-06 0.438E-02 1.11 1.0 T 5 -130.8813202 0.116830E-04 0.565E-02 1.11 1.0 T 6 -130.8813350 -0.147656E-04 0.176E-02 1.11 1.0 T 7 -130.8813368 -0.175316E-05 0.206E-03 1.11 5.1 T 8 -130.8813368 -0.237595E-07 0.101E-03 1.11 10.3 T 9 -130.8813368 -0.194838E-07 0.843E-04 1.11 12.4 T 10 -130.8813368 -0.948774E-09 0.522E-04 1.11 20.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1139541 Eh change -0.6999027E-04 Eh gradient norm : 0.0018729 Eh/α predicted -0.4814851E-04 ( -31.21%) displ. norm : 0.8853817 α lambda -0.1012390E-03 maximum displ.: 0.4780717 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -130.8809898 -0.130881E+03 0.144E-01 1.11 0.0 T 2 -130.8803364 0.653422E-03 0.471E-01 1.10 1.0 T 3 -130.8810125 -0.676101E-03 0.951E-02 1.10 1.0 T 4 -130.8810234 -0.109027E-04 0.725E-02 1.10 1.0 T 5 -130.8810216 0.183705E-05 0.507E-02 1.11 1.0 T 6 -130.8810270 -0.539514E-05 0.427E-02 1.10 1.0 T 7 -130.8810359 -0.888223E-05 0.488E-03 1.10 2.1 T 8 -130.8810360 -0.101842E-06 0.184E-03 1.10 5.7 T 9 -130.8810360 -0.788631E-07 0.752E-04 1.10 13.9 T 10 -130.8810361 -0.103510E-07 0.698E-04 1.10 14.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.035 sec * total energy : -129.1140717 Eh change -0.1176159E-03 Eh gradient norm : 0.0019084 Eh/α predicted -0.6825779E-04 ( -41.97%) displ. norm : 0.7336096 α lambda -0.7446273E-04 maximum displ.: 0.3955807 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -130.8809357 -0.130881E+03 0.130E-01 1.10 0.0 T 2 -130.8804240 0.511751E-03 0.420E-01 1.10 1.0 T 3 -130.8809529 -0.528956E-03 0.847E-02 1.09 1.0 T 4 -130.8809611 -0.816972E-05 0.626E-02 1.09 1.0 T 5 -130.8809151 0.459854E-04 0.115E-01 1.10 1.0 T 6 -130.8809730 -0.578849E-04 0.260E-02 1.10 1.0 T 7 -130.8809761 -0.307840E-05 0.397E-03 1.09 2.6 T 8 -130.8809761 -0.710905E-07 0.217E-03 1.09 4.8 T 9 -130.8809762 -0.625699E-07 0.141E-03 1.09 7.4 T 10 -130.8809762 -0.683045E-08 0.652E-04 1.09 16.0 T 11 -130.8809762 -0.895506E-08 0.402E-04 1.09 26.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.035 sec * total energy : -129.1141669 Eh change -0.9521195E-04 Eh gradient norm : 0.0022294 Eh/α predicted -0.4614136E-04 ( -51.54%) displ. norm : 0.5560072 α lambda -0.9728112E-04 maximum displ.: 0.2962656 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -130.8812164 -0.130881E+03 0.104E-01 1.09 0.0 T 2 -130.8809019 0.314500E-03 0.327E-01 1.09 1.0 T 3 -130.8812188 -0.316921E-03 0.758E-02 1.08 1.0 T 4 -130.8812281 -0.928721E-05 0.582E-02 1.09 1.0 T 5 -130.8812223 0.582450E-05 0.772E-02 1.09 1.0 T 6 -130.8812421 -0.198044E-04 0.177E-02 1.09 1.0 T 7 -130.8812436 -0.149914E-05 0.341E-03 1.09 3.1 T 8 -130.8812437 -0.593909E-07 0.202E-03 1.09 5.2 T 9 -130.8812437 -0.380635E-07 0.118E-03 1.09 8.9 T 10 -130.8812437 -0.857622E-08 0.485E-04 1.09 21.5 T 11 -130.8812437 -0.446502E-08 0.342E-04 1.09 30.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.036 sec * total energy : -129.1142559 Eh change -0.8897016E-04 Eh gradient norm : 0.0021931 Eh/α predicted -0.6367938E-04 ( -28.43%) displ. norm : 0.6659592 α lambda -0.1450199E-03 maximum displ.: 0.3433670 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -130.8823033 -0.130882E+03 0.137E-01 1.09 0.0 T 2 -130.8817055 0.597826E-03 0.441E-01 1.08 1.0 T 3 -130.8822844 -0.578958E-03 0.119E-01 1.07 1.0 T 4 -130.8823371 -0.526925E-04 0.646E-02 1.08 1.0 T 5 -130.8823319 0.523985E-05 0.825E-02 1.08 1.0 T 6 -130.8823519 -0.199832E-04 0.217E-02 1.08 1.0 T 7 -130.8823541 -0.223917E-05 0.504E-03 1.07 2.1 T 8 -130.8823542 -0.129644E-06 0.296E-03 1.07 3.5 T 9 -130.8823543 -0.617448E-07 0.161E-03 1.07 6.5 T 10 -130.8823543 -0.188255E-07 0.511E-04 1.07 20.4 T 11 -130.8823543 -0.348214E-08 0.351E-04 1.07 29.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.036 sec * total energy : -129.1143846 Eh change -0.1287001E-03 Eh gradient norm : 0.0022715 Eh/α predicted -0.1046707E-03 ( -18.67%) displ. norm : 0.7307881 α lambda -0.1663693E-03 maximum displ.: 0.3697182 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -130.8806302 -0.130881E+03 0.163E-01 1.08 0.0 T 2 -130.8797316 0.898611E-03 0.532E-01 1.06 1.0 T 3 -130.8805881 -0.856508E-03 0.153E-01 1.06 1.0 T 4 -130.8806886 -0.100518E-03 0.672E-02 1.06 1.0 T 5 -130.8806781 0.105188E-04 0.894E-02 1.06 1.0 T 6 -130.8807025 -0.243732E-04 0.257E-02 1.06 1.0 T 7 -130.8807056 -0.307215E-05 0.657E-03 1.06 1.6 T 8 -130.8807058 -0.219406E-06 0.367E-03 1.06 2.8 T 9 -130.8807059 -0.900478E-07 0.208E-03 1.06 5.0 T 10 -130.8807059 -0.316859E-07 0.722E-04 1.06 14.4 T 11 -130.8807059 -0.735238E-08 0.523E-04 1.06 19.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.035 sec * total energy : -129.1145363 Eh change -0.1517172E-03 Eh gradient norm : 0.0025255 Eh/α predicted -0.1276100E-03 ( -15.89%) displ. norm : 0.6584909 α lambda -0.2189361E-03 maximum displ.: 0.2750812 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -130.8836418 -0.130884E+03 0.203E-01 1.07 0.0 T 2 -130.8813329 0.230887E-02 0.791E-01 1.05 1.0 T 3 -130.8836285 -0.229559E-02 0.175E-01 1.05 1.0 T 4 -130.8837699 -0.141395E-03 0.557E-02 1.05 1.0 T 5 -130.8837567 0.131616E-04 0.776E-02 1.05 1.0 T 6 -130.8837769 -0.201526E-04 0.277E-02 1.05 1.0 T 7 -130.8837803 -0.340442E-05 0.890E-03 1.05 1.2 T 8 -130.8837805 -0.275805E-06 0.447E-03 1.05 2.3 T 9 -130.8837807 -0.123049E-06 0.253E-03 1.05 4.1 T 10 -130.8837807 -0.427982E-07 0.807E-04 1.05 12.9 T 11 -130.8837807 -0.527359E-08 0.496E-04 1.05 21.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.035 sec * total energy : -129.1147003 Eh change -0.1640059E-03 Eh gradient norm : 0.0039949 Eh/α predicted -0.1569349E-03 ( -4.31%) displ. norm : 0.7859022 α lambda -0.2162121E-03 maximum displ.: 0.3814359 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -130.8772957 -0.130877E+03 0.206E-01 1.06 0.0 T 2 -130.8756611 0.163465E-02 0.703E-01 1.03 1.0 T 3 -130.8772333 -0.157226E-02 0.195E-01 1.02 1.0 T 4 -130.8774100 -0.176684E-03 0.662E-02 1.03 1.0 T 5 -130.8773953 0.147579E-04 0.872E-02 1.03 1.0 T 6 -130.8774202 -0.249011E-04 0.338E-02 1.03 1.0 T 7 -130.8774252 -0.500151E-05 0.832E-03 1.03 1.3 T 8 -130.8774255 -0.290736E-06 0.446E-03 1.03 2.3 T 9 -130.8774256 -0.157892E-06 0.261E-03 1.03 4.0 T 10 -130.8774257 -0.436444E-07 0.899E-04 1.03 11.6 T 11 -130.8774257 -0.965335E-08 0.595E-04 1.03 17.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.035 sec * total energy : -129.1148914 Eh change -0.1910564E-03 Eh gradient norm : 0.0046269 Eh/α predicted -0.1748777E-03 ( -8.47%) displ. norm : 0.6411684 α lambda -0.2818583E-03 maximum displ.: 0.2803975 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -130.8734073 -0.130873E+03 0.219E-01 1.04 0.0 T 2 -130.8709353 0.247202E-02 0.824E-01 1.01 1.0 T 3 -130.8733988 -0.246352E-02 0.183E-01 1.01 1.0 T 4 -130.8735535 -0.154698E-03 0.586E-02 1.01 1.0 T 5 -130.8735451 0.844691E-05 0.668E-02 1.02 1.0 T 6 -130.8735601 -0.150075E-04 0.339E-02 1.01 1.0 T 7 -130.8735649 -0.482035E-05 0.913E-03 1.01 1.1 T 8 -130.8735652 -0.234307E-06 0.437E-03 1.01 2.4 T 9 -130.8735653 -0.177517E-06 0.257E-03 1.01 4.1 T 10 -130.8735654 -0.338456E-07 0.101E-03 1.01 10.3 T 11 -130.8735654 -0.116551E-07 0.682E-04 1.01 15.3 T 12 -130.8735654 -0.638397E-08 0.491E-04 1.01 21.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.036 sec * total energy : -129.1151388 Eh change -0.2474308E-03 Eh gradient norm : 0.0065441 Eh/α predicted -0.1988653E-03 ( -19.63%) displ. norm : 0.6784819 α lambda -0.4080059E-03 maximum displ.: 0.2792409 α in ANC's #3, #10, #5, ... * RMSD in coord.: 0.9604912 α energy gain -0.1984401E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9315959994589406E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010038 0.010091 0.010105 0.010241 0.010337 0.010431 0.010555 0.010663 0.010880 0.010929 0.011051 Highest eigenvalues 1.951064 1.963655 1.965002 2.008489 2.024547 2.026811 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -130.8715312 -0.130872E+03 0.262E-01 1.03 0.0 T 2 -130.8679863 0.354491E-02 0.981E-01 0.99 1.0 T 3 -130.8715415 -0.355522E-02 0.209E-01 0.99 1.0 T 4 -130.8717404 -0.198884E-03 0.697E-02 1.00 1.0 T 5 -130.8717301 0.102799E-04 0.741E-02 1.00 1.0 T 6 -130.8717492 -0.190878E-04 0.402E-02 1.00 1.0 T 7 -130.8717560 -0.675163E-05 0.113E-02 1.00 1.0 T 8 -130.8717563 -0.306268E-06 0.504E-03 1.00 2.1 T 9 -130.8717566 -0.282109E-06 0.306E-03 1.00 3.4 T 10 -130.8717566 -0.395285E-07 0.155E-03 1.00 6.7 T 11 -130.8717566 -0.348894E-07 0.113E-03 1.00 9.2 T 12 -130.8717567 -0.162895E-07 0.748E-04 1.00 13.9 T 13 -130.8717567 -0.208785E-07 0.430E-04 1.00 24.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.035 sec * total energy : -129.1155018 Eh change -0.3629968E-03 Eh gradient norm : 0.0079199 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1036780 α lambda -0.3007775E-03 maximum displ.: 0.0427395 α in ANC's #12, #16, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -130.8797121 -0.130880E+03 0.499E-02 1.01 0.0 T 2 -130.8796628 0.493421E-04 0.135E-01 1.00 1.0 T 3 -130.8797149 -0.521016E-04 0.343E-02 1.00 1.0 T 4 -130.8797167 -0.188238E-05 0.255E-02 1.00 1.0 T 5 -130.8797148 0.195944E-05 0.282E-02 1.00 1.0 T 6 -130.8797187 -0.388147E-05 0.663E-03 1.00 1.6 T 7 -130.8797190 -0.296410E-06 0.178E-03 1.00 5.9 T 8 -130.8797190 -0.166055E-07 0.646E-04 1.00 16.1 T 9 -130.8797190 -0.449381E-08 0.739E-04 1.00 14.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1157269 Eh change -0.2251428E-03 Eh gradient norm : 0.0028157 Eh/α predicted -0.1525484E-03 ( -32.24%) displ. norm : 0.2237143 α lambda -0.2989463E-03 maximum displ.: 0.1025441 α in ANC's #12, #16, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -130.8864087 -0.130886E+03 0.102E-01 1.01 0.0 T 2 -130.8862410 0.167748E-03 0.261E-01 1.00 1.0 T 3 -130.8864277 -0.186720E-03 0.513E-02 1.00 1.0 T 4 -130.8864288 -0.112298E-05 0.479E-02 1.00 1.0 T 5 -130.8864220 0.680030E-05 0.513E-02 1.00 1.0 T 6 -130.8864347 -0.126505E-04 0.157E-02 1.00 1.0 T 7 -130.8864362 -0.151937E-05 0.336E-03 1.00 3.1 T 8 -130.8864362 -0.586856E-07 0.129E-03 1.00 8.1 T 9 -130.8864363 -0.256026E-07 0.140E-03 1.00 7.4 T 10 -130.8864363 -0.818505E-08 0.894E-04 1.00 11.7 T 11 -130.8864363 -0.168709E-07 0.480E-04 1.00 21.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.035 sec * total energy : -129.1159541 Eh change -0.2272181E-03 Eh gradient norm : 0.0039124 Eh/α predicted -0.1569602E-03 ( -30.92%) displ. norm : 0.3778317 α lambda -0.3562724E-03 maximum displ.: 0.1760713 α in ANC's #12, #16, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -130.8893289 -0.130889E+03 0.178E-01 0.99 0.0 T 2 -130.8888839 0.444978E-03 0.440E-01 0.98 1.0 T 3 -130.8893993 -0.515319E-03 0.649E-02 0.98 1.0 T 4 -130.8893954 0.389640E-05 0.749E-02 0.98 1.0 T 5 -130.8893954 0.972949E-08 0.576E-02 0.99 1.0 T 6 -130.8894059 -0.105375E-04 0.323E-02 0.98 1.0 T 7 -130.8894120 -0.609840E-05 0.591E-03 0.98 1.8 T 8 -130.8894121 -0.155208E-06 0.210E-03 0.98 5.0 T 9 -130.8894122 -0.804170E-07 0.212E-03 0.98 4.9 T 10 -130.8894122 -0.161290E-07 0.134E-03 0.98 7.8 T 11 -130.8894123 -0.374614E-07 0.714E-04 0.98 14.6 T 12 -130.8894123 -0.955743E-08 0.486E-04 0.98 21.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.035 sec * total energy : -129.1162544 Eh change -0.3002565E-03 Eh gradient norm : 0.0070568 Eh/α predicted -0.2036536E-03 ( -32.17%) displ. norm : 0.5728859 α lambda -0.5107952E-03 maximum displ.: 0.2652232 α in ANC's #12, #16, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -130.8867686 -0.130887E+03 0.262E-01 0.97 0.0 T 2 -130.8859601 0.808475E-03 0.617E-01 0.94 1.0 T 3 -130.8869301 -0.969984E-03 0.811E-02 0.94 1.0 T 4 -130.8868464 0.837786E-04 0.144E-01 0.95 1.0 T 5 -130.8868997 -0.533948E-04 0.963E-02 0.95 1.0 T 6 -130.8869455 -0.457021E-04 0.334E-02 0.95 1.0 T 7 -130.8869508 -0.535163E-05 0.732E-03 0.95 1.4 T 8 -130.8869510 -0.177157E-06 0.297E-03 0.94 3.5 T 9 -130.8869512 -0.181954E-06 0.286E-03 0.95 3.6 T 10 -130.8869512 -0.289635E-07 0.179E-03 0.95 5.8 T 11 -130.8869513 -0.606553E-07 0.902E-04 0.95 11.6 T 12 -130.8869513 -0.124401E-07 0.657E-04 0.95 15.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.035 sec * total energy : -129.1166519 Eh change -0.3975414E-03 Eh gradient norm : 0.0078754 Eh/α predicted -0.3392187E-03 ( -14.67%) displ. norm : 0.4306843 α lambda -0.3523580E-03 maximum displ.: 0.2054830 α in ANC's #12, #4, #16, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -130.8820775 -0.130882E+03 0.190E-01 0.94 0.0 T 2 -130.8815436 0.533945E-03 0.478E-01 0.91 1.0 T 3 -130.8821170 -0.573410E-03 0.115E-01 0.92 1.0 T 4 -130.8821544 -0.374377E-04 0.754E-02 0.92 1.0 T 5 -130.8821655 -0.110862E-04 0.434E-02 0.93 1.0 T 6 -130.8821761 -0.106154E-04 0.161E-02 0.92 1.0 T 7 -130.8821780 -0.186892E-05 0.622E-03 0.92 1.7 T 8 -130.8821781 -0.680758E-07 0.196E-03 0.92 5.3 T 9 -130.8821781 -0.876559E-07 0.180E-03 0.92 5.8 T 10 -130.8821782 -0.152046E-07 0.117E-03 0.92 8.9 T 11 -130.8821782 -0.218925E-07 0.631E-04 0.92 16.5 T 12 -130.8821782 -0.434736E-08 0.456E-04 0.92 22.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.036 sec * total energy : -129.1168915 Eh change -0.2395275E-03 Eh gradient norm : 0.0059459 Eh/α predicted -0.2088598E-03 ( -12.80%) displ. norm : 0.2111881 α lambda -0.2614538E-03 maximum displ.: 0.1065090 α in ANC's #4, #12, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -130.8798163 -0.130880E+03 0.987E-02 0.94 0.0 T 2 -130.8793168 0.499532E-03 0.368E-01 0.93 1.0 T 3 -130.8798430 -0.526178E-03 0.504E-02 0.93 1.0 T 4 -130.8798527 -0.970408E-05 0.254E-02 0.93 1.0 T 5 -130.8798533 -0.653313E-06 0.165E-02 0.93 1.0 T 6 -130.8798547 -0.139088E-05 0.961E-03 0.93 1.1 T 7 -130.8798552 -0.464249E-06 0.182E-03 0.93 5.7 T 8 -130.8798552 -0.134511E-07 0.172E-03 0.93 6.1 T 9 -130.8798552 -0.130912E-07 0.106E-03 0.93 9.8 T 10 -130.8798552 -0.124169E-07 0.880E-04 0.93 11.8 T 11 -130.8798552 -0.776760E-08 0.494E-04 0.93 21.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.036 sec * total energy : -129.1170831 Eh change -0.1916712E-03 Eh gradient norm : 0.0033587 Eh/α predicted -0.1365785E-03 ( -28.74%) displ. norm : 0.2479323 α lambda -0.2178316E-03 maximum displ.: 0.1268220 α in ANC's #4, #12, #19, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -130.8792078 -0.130879E+03 0.131E-01 0.95 0.0 T 2 -130.8781568 0.105103E-02 0.521E-01 0.93 1.0 T 3 -130.8792608 -0.110404E-02 0.588E-02 0.94 1.0 T 4 -130.8792743 -0.134611E-04 0.258E-02 0.94 1.0 T 5 -130.8792748 -0.518928E-06 0.188E-02 0.94 1.0 T 6 -130.8792761 -0.136141E-05 0.111E-02 0.94 1.0 T 7 -130.8792768 -0.680949E-06 0.246E-03 0.94 4.2 T 8 -130.8792768 -0.218933E-07 0.210E-03 0.94 5.0 T 9 -130.8792769 -0.224785E-07 0.129E-03 0.94 8.1 T 10 -130.8792769 -0.216313E-07 0.966E-04 0.94 10.8 T 11 -130.8792769 -0.134415E-07 0.639E-04 0.94 16.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.035 sec * total energy : -129.1172454 Eh change -0.1622551E-03 Eh gradient norm : 0.0042738 Eh/α predicted -0.1156145E-03 ( -28.75%) displ. norm : 0.2861730 α lambda -0.1868033E-03 maximum displ.: 0.1514553 α in ANC's #4, #12, #19, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -130.8801339 -0.130880E+03 0.157E-01 0.95 0.0 T 2 -130.8786453 0.148858E-02 0.628E-01 0.94 1.0 T 3 -130.8801995 -0.155417E-02 0.749E-02 0.94 1.0 T 4 -130.8802234 -0.238615E-04 0.267E-02 0.94 1.0 T 5 -130.8802236 -0.237864E-06 0.250E-02 0.94 1.0 T 6 -130.8802253 -0.171697E-05 0.106E-02 0.94 1.0 T 7 -130.8802261 -0.763515E-06 0.302E-03 0.94 3.5 T 8 -130.8802261 -0.344731E-07 0.216E-03 0.94 4.8 T 9 -130.8802261 -0.258887E-07 0.118E-03 0.94 8.8 T 10 -130.8802262 -0.131224E-07 0.112E-03 0.94 9.3 T 11 -130.8802262 -0.126911E-07 0.561E-04 0.94 18.6 T 12 -130.8802262 -0.761909E-08 0.397E-04 0.94 26.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.035 sec * total energy : -129.1173871 Eh change -0.1416563E-03 Eh gradient norm : 0.0046097 Eh/α predicted -0.1010550E-03 ( -28.66%) displ. norm : 0.2996587 α lambda -0.1694379E-03 maximum displ.: 0.1661446 α in ANC's #4, #12, #17, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -130.8819672 -0.130882E+03 0.163E-01 0.95 0.0 T 2 -130.8801949 0.177235E-02 0.674E-01 0.94 1.0 T 3 -130.8820422 -0.184731E-02 0.745E-02 0.94 1.0 T 4 -130.8820655 -0.233845E-04 0.247E-02 0.94 1.0 T 5 -130.8820656 -0.680626E-08 0.239E-02 0.94 1.0 T 6 -130.8820670 -0.146010E-05 0.113E-02 0.94 1.0 T 7 -130.8820676 -0.569853E-06 0.436E-03 0.94 2.4 T 8 -130.8820676 -0.654057E-07 0.183E-03 0.94 5.7 T 9 -130.8820677 -0.313339E-07 0.802E-04 0.94 13.0 T 10 -130.8820677 -0.663934E-08 0.768E-04 0.94 13.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1175155 Eh change -0.1284778E-03 Eh gradient norm : 0.0038723 Eh/α predicted -0.9232664E-04 ( -28.14%) displ. norm : 0.3141633 α lambda -0.1582482E-03 maximum displ.: 0.1835726 α in ANC's #4, #12, #17, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -130.8836803 -0.130884E+03 0.157E-01 0.95 0.0 T 2 -130.8822030 0.147728E-02 0.630E-01 0.93 1.0 T 3 -130.8837332 -0.153015E-02 0.867E-02 0.93 1.0 T 4 -130.8837652 -0.320474E-04 0.249E-02 0.94 1.0 T 5 -130.8837649 0.296216E-06 0.247E-02 0.94 1.0 T 6 -130.8837667 -0.174051E-05 0.107E-02 0.94 1.0 T 7 -130.8837671 -0.462369E-06 0.452E-03 0.94 2.3 T 8 -130.8837672 -0.756631E-07 0.154E-03 0.94 6.8 T 9 -130.8837672 -0.291674E-07 0.723E-04 0.94 14.4 T 10 -130.8837672 -0.201842E-08 0.625E-04 0.94 16.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1176381 Eh change -0.1226125E-03 Eh gradient norm : 0.0030075 Eh/α predicted -0.8693365E-04 ( -29.10%) displ. norm : 0.3281104 α lambda -0.1612586E-03 maximum displ.: 0.1967772 α in ANC's #4, #7, #12, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -130.8845265 -0.130885E+03 0.149E-01 0.93 0.0 T 2 -130.8832585 0.126800E-02 0.575E-01 0.92 1.0 T 3 -130.8845643 -0.130576E-02 0.988E-02 0.92 1.0 T 4 -130.8846032 -0.388823E-04 0.254E-02 0.92 1.0 T 5 -130.8846008 0.232434E-05 0.286E-02 0.92 1.0 T 6 -130.8846039 -0.307173E-05 0.131E-02 0.92 1.0 T 7 -130.8846046 -0.688122E-06 0.530E-03 0.92 2.0 T 8 -130.8846047 -0.961539E-07 0.123E-03 0.92 8.5 T 9 -130.8846047 -0.277714E-07 0.921E-04 0.92 11.3 T 10 -130.8846047 -0.897089E-08 0.895E-04 0.92 11.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.035 sec * total energy : -129.1177672 Eh change -0.1290669E-03 Eh gradient norm : 0.0031280 Eh/α predicted -0.8931767E-04 ( -30.80%) displ. norm : 0.3694292 α lambda -0.1751317E-03 maximum displ.: 0.2235336 α in ANC's #4, #7, #12, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -130.8840052 -0.130884E+03 0.140E-01 0.91 0.0 T 2 -130.8831566 0.848648E-03 0.486E-01 0.90 1.0 T 3 -130.8840168 -0.860182E-03 0.111E-01 0.90 1.0 T 4 -130.8840653 -0.485778E-04 0.303E-02 0.90 1.0 T 5 -130.8840614 0.393863E-05 0.360E-02 0.91 1.0 T 6 -130.8840667 -0.530879E-05 0.128E-02 0.91 1.0 T 7 -130.8840674 -0.665218E-06 0.497E-03 0.91 2.1 T 8 -130.8840675 -0.109833E-06 0.151E-03 0.90 6.9 T 9 -130.8840675 -0.299160E-07 0.127E-03 0.91 8.2 T 10 -130.8840675 -0.170772E-07 0.116E-03 0.91 9.0 T 11 -130.8840675 -0.183685E-07 0.638E-04 0.91 16.4 T 12 -130.8840676 -0.125023E-07 0.421E-04 0.91 24.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.035 sec * total energy : -129.1179108 Eh change -0.1436140E-03 Eh gradient norm : 0.0039432 Eh/α predicted -0.9952088E-04 ( -30.70%) displ. norm : 0.3736285 α lambda -0.1781131E-03 maximum displ.: 0.2236852 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -130.8829066 -0.130883E+03 0.116E-01 0.90 0.0 T 2 -130.8824173 0.489260E-03 0.369E-01 0.89 1.0 T 3 -130.8829072 -0.489845E-03 0.101E-01 0.89 1.0 T 4 -130.8829460 -0.388187E-04 0.323E-02 0.89 1.0 T 5 -130.8829410 0.495952E-05 0.406E-02 0.89 1.0 T 6 -130.8829477 -0.669994E-05 0.121E-02 0.89 1.0 T 7 -130.8829483 -0.597526E-06 0.422E-03 0.89 2.5 T 8 -130.8829484 -0.939424E-07 0.121E-03 0.89 8.6 T 9 -130.8829484 -0.156161E-07 0.958E-04 0.89 10.9 T 10 -130.8829485 -0.179451E-07 0.897E-04 0.89 11.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1180606 Eh change -0.1498241E-03 Eh gradient norm : 0.0042384 Eh/α predicted -0.1014912E-03 ( -32.26%) displ. norm : 0.4089520 α lambda -0.1920337E-03 maximum displ.: 0.2446967 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -130.8813207 -0.130881E+03 0.108E-01 0.88 0.0 T 2 -130.8810124 0.308275E-03 0.304E-01 0.87 1.0 T 3 -130.8813155 -0.303108E-03 0.983E-02 0.87 1.0 T 4 -130.8813511 -0.355682E-04 0.381E-02 0.88 1.0 T 5 -130.8813465 0.455163E-05 0.424E-02 0.88 1.0 T 6 -130.8813540 -0.745906E-05 0.121E-02 0.88 1.0 T 7 -130.8813546 -0.618237E-06 0.411E-03 0.88 2.5 T 8 -130.8813547 -0.967543E-07 0.113E-03 0.88 9.2 T 9 -130.8813547 -0.108170E-07 0.860E-04 0.88 12.1 T 10 -130.8813547 -0.155665E-07 0.777E-04 0.88 13.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -129.1182277 Eh change -0.1670691E-03 Eh gradient norm : 0.0041850 Eh/α predicted -0.1120753E-03 ( -32.92%) displ. norm : 0.4840463 α lambda -0.2267258E-03 maximum displ.: 0.2900165 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -130.8800904 -0.130880E+03 0.114E-01 0.88 0.0 T 2 -130.8797214 0.369002E-03 0.323E-01 0.87 1.0 T 3 -130.8800873 -0.365935E-03 0.105E-01 0.86 1.0 T 4 -130.8801259 -0.386246E-04 0.428E-02 0.87 1.0 T 5 -130.8801202 0.569333E-05 0.467E-02 0.87 1.0 T 6 -130.8801294 -0.913347E-05 0.127E-02 0.87 1.0 T 7 -130.8801300 -0.679956E-06 0.469E-03 0.87 2.2 T 8 -130.8801302 -0.124408E-06 0.931E-04 0.87 11.2 T 9 -130.8801302 -0.315845E-08 0.625E-04 0.87 16.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -129.1184257 Eh change -0.1979912E-03 Eh gradient norm : 0.0041008 Eh/α predicted -0.1399235E-03 ( -29.33%) displ. norm : 0.5581340 α lambda -0.2607635E-03 maximum displ.: 0.3408039 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -130.8787847 -0.130879E+03 0.135E-01 0.87 0.0 T 2 -130.8784066 0.378123E-03 0.342E-01 0.85 1.0 T 3 -130.8787782 -0.371694E-03 0.123E-01 0.85 1.0 T 4 -130.8788311 -0.528436E-04 0.548E-02 0.86 1.0 T 5 -130.8788246 0.648541E-05 0.552E-02 0.86 1.0 T 6 -130.8788374 -0.127736E-04 0.152E-02 0.86 1.0 T 7 -130.8788384 -0.106618E-05 0.569E-03 0.86 1.8 T 8 -130.8788386 -0.182074E-06 0.120E-03 0.86 8.7 T 9 -130.8788386 -0.227035E-08 0.915E-04 0.86 11.4 T 10 -130.8788387 -0.282245E-07 0.460E-04 0.86 22.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.035 sec * total energy : -129.1186589 Eh change -0.2332000E-03 Eh gradient norm : 0.0046236 Eh/α predicted -0.1710024E-03 ( -26.67%) displ. norm : 0.6526370 α lambda -0.3292826E-03 maximum displ.: 0.4037721 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -130.8788585 -0.130879E+03 0.152E-01 0.86 0.0 T 2 -130.8783815 0.477049E-03 0.378E-01 0.85 1.0 T 3 -130.8788544 -0.472975E-03 0.140E-01 0.84 1.0 T 4 -130.8789218 -0.673613E-04 0.607E-02 0.85 1.0 T 5 -130.8789138 0.797893E-05 0.597E-02 0.86 1.0 T 6 -130.8789291 -0.152416E-04 0.158E-02 0.85 1.0 T 7 -130.8789303 -0.128738E-05 0.678E-03 0.85 1.5 T 8 -130.8789306 -0.240224E-06 0.162E-03 0.85 6.4 T 9 -130.8789306 -0.113075E-07 0.131E-03 0.85 8.0 T 10 -130.8789307 -0.552021E-07 0.914E-04 0.85 11.4 T 11 -130.8789307 -0.960142E-08 0.837E-04 0.85 12.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1189601 Eh change -0.3011516E-03 Eh gradient norm : 0.0053841 Eh/α predicted -0.2347667E-03 ( -22.04%) displ. norm : 0.7462635 α lambda -0.4329056E-03 maximum displ.: 0.4713148 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -130.8785049 -0.130879E+03 0.196E-01 0.85 0.0 T 2 -130.8779978 0.507131E-03 0.427E-01 0.82 1.0 T 3 -130.8785300 -0.532202E-03 0.154E-01 0.82 1.0 T 4 -130.8786031 -0.731455E-04 0.820E-02 0.83 1.0 T 5 -130.8786001 0.306590E-05 0.654E-02 0.84 1.0 T 6 -130.8786191 -0.190860E-04 0.175E-02 0.83 1.0 T 7 -130.8786212 -0.206540E-05 0.794E-03 0.83 1.3 T 8 -130.8786215 -0.288865E-06 0.204E-03 0.83 5.1 T 9 -130.8786215 0.453574E-08 0.177E-03 0.83 5.9 T 10 -130.8786216 -0.109354E-06 0.114E-03 0.83 9.1 T 11 -130.8786216 -0.116182E-07 0.102E-03 0.83 10.2 T 12 -130.8786216 -0.159971E-07 0.612E-04 0.83 17.0 T 13 -130.8786216 -0.117131E-07 0.435E-04 0.83 24.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.036 sec * total energy : -129.1193697 Eh change -0.4096250E-03 Eh gradient norm : 0.0070447 Eh/α predicted -0.3369951E-03 ( -17.73%) displ. norm : 0.7645984 α lambda -0.6266447E-03 maximum displ.: 0.4835113 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -130.8836528 -0.130884E+03 0.210E-01 0.84 0.0 T 2 -130.8831926 0.460170E-03 0.425E-01 0.81 1.0 T 3 -130.8837182 -0.525659E-03 0.146E-01 0.81 1.0 T 4 -130.8837737 -0.554020E-04 0.871E-02 0.82 1.0 T 5 -130.8837759 -0.228603E-05 0.591E-02 0.83 1.0 T 6 -130.8837932 -0.172750E-04 0.138E-02 0.82 1.0 T 7 -130.8837952 -0.197047E-05 0.644E-03 0.82 1.6 T 8 -130.8837953 -0.163452E-06 0.322E-03 0.82 3.2 T 9 -130.8837953 0.136903E-07 0.224E-03 0.82 4.6 T 10 -130.8837955 -0.169783E-06 0.138E-03 0.82 7.6 T 11 -130.8837955 -0.207517E-07 0.136E-03 0.82 7.7 T 12 -130.8837956 -0.287655E-07 0.778E-04 0.82 13.4 T 13 -130.8837956 -0.174441E-07 0.551E-04 0.82 18.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.036 sec * total energy : -129.1199404 Eh change -0.5706658E-03 Eh gradient norm : 0.0083720 Eh/α predicted -0.4964967E-03 ( -13.00%) displ. norm : 0.8466782 α lambda -0.7789189E-03 maximum displ.: 0.5299650 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -130.8824364 -0.130882E+03 0.268E-01 0.81 0.0 T 2 -130.8819041 0.532327E-03 0.505E-01 0.75 1.0 T 3 -130.8826316 -0.727558E-03 0.128E-01 0.76 1.0 T 4 -130.8826386 -0.698018E-05 0.120E-01 0.77 1.0 T 5 -130.8826495 -0.108742E-04 0.748E-02 0.78 1.0 T 6 -130.8826788 -0.293187E-04 0.161E-02 0.78 1.0 T 7 -130.8826820 -0.319755E-05 0.373E-03 0.77 2.8 T 8 -130.8826820 -0.432530E-07 0.487E-03 0.77 2.1 T 9 -130.8826821 -0.430195E-07 0.233E-03 0.77 4.5 T 10 -130.8826823 -0.164949E-06 0.109E-03 0.77 9.6 T 11 -130.8826823 -0.159595E-07 0.693E-04 0.77 15.0 T 12 -130.8826823 -0.999162E-08 0.479E-04 0.77 21.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.035 sec * total energy : -129.1207081 Eh change -0.7676993E-03 Eh gradient norm : 0.0112488 Eh/α predicted -0.6686492E-03 ( -12.90%) displ. norm : 0.8060317 α lambda -0.1267483E-02 maximum displ.: 0.3753370 α in ANC's #4, #19, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -130.8911437 -0.130891E+03 0.334E-01 0.78 0.0 T 2 -130.8903908 0.752810E-03 0.624E-01 0.68 1.0 T 3 -130.8915398 -0.114895E-02 0.926E-02 0.71 1.0 T 4 -130.8915356 0.414390E-05 0.886E-02 0.73 1.0 T 5 -130.8915468 -0.111799E-04 0.436E-02 0.73 1.0 T 6 -130.8915647 -0.178402E-04 0.220E-02 0.72 1.0 T 7 -130.8915673 -0.267751E-05 0.505E-03 0.72 2.1 T 8 -130.8915673 0.481372E-07 0.549E-03 0.72 1.9 T 9 -130.8915675 -0.184882E-06 0.342E-03 0.72 3.1 T 10 -130.8915677 -0.245841E-06 0.168E-03 0.72 6.2 T 11 -130.8915678 -0.381903E-07 0.127E-03 0.72 8.2 T 12 -130.8915678 -0.190877E-07 0.928E-04 0.72 11.2 T 13 -130.8915678 -0.145506E-07 0.530E-04 0.72 19.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.036 sec * total energy : -129.1215393 Eh change -0.8312555E-03 Eh gradient norm : 0.0146216 Eh/α predicted -0.1045469E-02 ( 25.77%) displ. norm : 0.8726574 α lambda -0.1074588E-02 maximum displ.: 0.5324440 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -130.8761131 -0.130876E+03 0.246E-01 0.68 0.0 T 2 -130.8758489 0.264140E-03 0.389E-01 0.61 1.0 T 3 -130.8763367 -0.487795E-03 0.876E-02 0.64 1.0 T 4 -130.8763206 0.161092E-04 0.924E-02 0.66 1.0 T 5 -130.8763404 -0.197625E-04 0.377E-02 0.65 1.0 T 6 -130.8763533 -0.129709E-04 0.194E-02 0.65 1.0 T 7 -130.8763550 -0.161430E-05 0.348E-03 0.64 3.0 T 8 -130.8763551 -0.111765E-06 0.286E-03 0.65 3.6 T 9 -130.8763552 -0.126875E-06 0.230E-03 0.65 4.5 T 10 -130.8763552 -0.551086E-07 0.110E-03 0.65 9.5 T 11 -130.8763553 -0.216315E-07 0.824E-04 0.65 12.6 T 12 -130.8763553 -0.151833E-07 0.715E-04 0.65 14.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.036 sec * total energy : -129.1222583 Eh change -0.7190345E-03 Eh gradient norm : 0.0200965 Eh/α predicted -0.9464613E-03 ( 31.63%) displ. norm : 0.2698853 α lambda -0.1023252E-02 maximum displ.: 0.0829723 α in ANC's #19, #18, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -130.8656934 -0.130866E+03 0.910E-02 0.66 0.0 T 2 -130.8656539 0.395198E-04 0.154E-01 0.69 1.0 T 3 -130.8657351 -0.812417E-04 0.492E-02 0.68 1.0 T 4 -130.8657285 0.659661E-05 0.565E-02 0.67 1.0 T 5 -130.8657363 -0.774294E-05 0.211E-02 0.67 1.0 T 6 -130.8657447 -0.841394E-05 0.490E-03 0.68 2.1 T 7 -130.8657448 -0.112826E-06 0.398E-03 0.68 2.6 T 8 -130.8657449 -0.823865E-07 0.263E-03 0.68 4.0 T 9 -130.8657450 -0.103816E-06 0.171E-03 0.68 6.1 T 10 -130.8657450 -0.392936E-07 0.140E-03 0.68 7.4 T 11 -130.8657451 -0.458863E-07 0.971E-04 0.68 10.7 T 12 -130.8657451 -0.237127E-07 0.740E-04 0.68 14.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.035 sec * total energy : -129.1224889 Eh change -0.2305918E-03 Eh gradient norm : 0.0195150 Eh/α predicted -0.5488977E-03 ( 138.04%) displ. norm : 0.5593361 α lambda -0.1619495E-02 maximum displ.: 0.3542112 α in ANC's #4, #5, #8, ... * RMSD in coord.: 0.9651105 α energy gain -0.7350145E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9162660012769785E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010035 0.010082 0.010104 0.010259 0.010335 0.010435 0.010648 0.010795 0.010980 0.011042 0.011452 Highest eigenvalues 1.943245 1.962161 1.969039 1.999809 2.023493 2.031124 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -130.8711368 -0.130871E+03 0.202E-01 0.69 0.0 T 2 -130.8708324 0.304399E-03 0.376E-01 0.63 1.0 T 3 -130.8712704 -0.437962E-03 0.719E-02 0.65 1.0 T 4 -130.8712732 -0.279918E-05 0.669E-02 0.66 1.0 T 5 -130.8712822 -0.902595E-05 0.418E-02 0.66 1.0 T 6 -130.8712895 -0.727466E-05 0.112E-02 0.66 1.0 T 7 -130.8712906 -0.114825E-05 0.240E-03 0.65 4.3 T 8 -130.8712907 -0.103164E-06 0.185E-03 0.65 5.6 T 9 -130.8712908 -0.310498E-07 0.168E-03 0.65 6.2 T 10 -130.8712908 -0.242030E-07 0.776E-04 0.65 13.4 T 11 -130.8712908 -0.115419E-07 0.544E-04 0.65 19.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.036 sec * total energy : -129.1235418 Eh change -0.1052857E-02 Eh gradient norm : 0.0146854 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1627192 α lambda -0.9406175E-03 maximum displ.: 0.0575968 α in ANC's #11, #4, #27, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -130.8842489 -0.130884E+03 0.755E-02 0.66 0.0 T 2 -130.8842036 0.452998E-04 0.137E-01 0.65 1.0 T 3 -130.8842662 -0.625474E-04 0.282E-02 0.65 1.0 T 4 -130.8842645 0.171812E-05 0.322E-02 0.66 1.0 T 5 -130.8842677 -0.321488E-05 0.163E-02 0.66 1.0 T 6 -130.8842687 -0.995256E-06 0.425E-03 0.65 2.5 T 7 -130.8842688 -0.126105E-06 0.156E-03 0.65 6.7 T 8 -130.8842688 -0.318387E-07 0.156E-03 0.65 6.7 T 9 -130.8842689 -0.236768E-07 0.116E-03 0.65 9.0 T 10 -130.8842689 -0.326803E-07 0.716E-04 0.65 14.6 T 11 -130.8842689 -0.150057E-07 0.583E-04 0.65 17.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1242122 Eh change -0.6704283E-03 Eh gradient norm : 0.0048584 Eh/α predicted -0.4827643E-03 ( -27.99%) displ. norm : 0.2934768 α lambda -0.6740899E-03 maximum displ.: 0.1214186 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -130.8940960 -0.130894E+03 0.872E-02 0.67 0.0 T 2 -130.8940048 0.911412E-04 0.179E-01 0.66 1.0 T 3 -130.8941161 -0.111337E-03 0.372E-02 0.66 1.0 T 4 -130.8941145 0.162889E-05 0.391E-02 0.66 1.0 T 5 -130.8941197 -0.513658E-05 0.144E-02 0.66 1.0 T 6 -130.8941205 -0.817356E-06 0.506E-03 0.66 2.1 T 7 -130.8941206 -0.124301E-06 0.191E-03 0.66 5.5 T 8 -130.8941207 -0.539387E-07 0.136E-03 0.66 7.7 T 9 -130.8941207 -0.226885E-07 0.117E-03 0.66 8.9 T 10 -130.8941207 -0.211500E-07 0.750E-04 0.66 13.9 T 11 -130.8941207 -0.162008E-07 0.492E-04 0.66 21.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1246993 Eh change -0.4871287E-03 Eh gradient norm : 0.0060649 Eh/α predicted -0.3661356E-03 ( -24.84%) displ. norm : 0.4355048 α lambda -0.6769234E-03 maximum displ.: 0.1973901 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -130.8977145 -0.130898E+03 0.145E-01 0.65 0.0 T 2 -130.8975254 0.189019E-03 0.266E-01 0.63 1.0 T 3 -130.8977812 -0.255730E-03 0.559E-02 0.64 1.0 T 4 -130.8977818 -0.608058E-06 0.508E-02 0.64 1.0 T 5 -130.8977890 -0.721163E-05 0.230E-02 0.64 1.0 T 6 -130.8977914 -0.243336E-05 0.891E-03 0.64 1.2 T 7 -130.8977918 -0.357282E-06 0.176E-03 0.64 5.9 T 8 -130.8977918 -0.500164E-07 0.131E-03 0.64 8.0 T 9 -130.8977918 -0.955453E-08 0.945E-04 0.64 11.0 T 10 -130.8977918 -0.115609E-07 0.626E-04 0.64 16.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1252715 Eh change -0.5721987E-03 Eh gradient norm : 0.0096832 Eh/α predicted -0.4026575E-03 ( -29.63%) displ. norm : 0.6564274 α lambda -0.9873979E-03 maximum displ.: 0.3043255 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -130.8945317 -0.130895E+03 0.180E-01 0.63 0.0 T 2 -130.8942616 0.270010E-03 0.316E-01 0.61 1.0 T 3 -130.8946269 -0.365288E-03 0.752E-02 0.62 1.0 T 4 -130.8946170 0.997628E-05 0.783E-02 0.63 1.0 T 5 -130.8946399 -0.229389E-04 0.218E-02 0.62 1.0 T 6 -130.8946433 -0.340497E-05 0.109E-02 0.62 1.0 T 7 -130.8946436 -0.299690E-06 0.293E-03 0.62 3.6 T 8 -130.8946437 -0.107776E-06 0.197E-03 0.62 5.3 T 9 -130.8946437 -0.159133E-07 0.150E-03 0.62 7.0 T 10 -130.8946437 -0.130241E-07 0.649E-04 0.62 16.1 T 11 -130.8946437 -0.539731E-08 0.556E-04 0.62 18.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.036 sec * total energy : -129.1261378 Eh change -0.8662996E-03 Eh gradient norm : 0.0097668 Eh/α predicted -0.7064445E-03 ( -18.45%) displ. norm : 0.6832253 α lambda -0.9994791E-03 maximum displ.: 0.3287921 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -130.8864103 -0.130886E+03 0.171E-01 0.61 0.0 T 2 -130.8862113 0.199016E-03 0.273E-01 0.60 1.0 T 3 -130.8864965 -0.285201E-03 0.741E-02 0.61 1.0 T 4 -130.8864805 0.160106E-04 0.818E-02 0.61 1.0 T 5 -130.8865084 -0.279115E-04 0.174E-02 0.60 1.0 T 6 -130.8865112 -0.280592E-05 0.909E-03 0.60 1.1 T 7 -130.8865113 -0.148048E-06 0.422E-03 0.60 2.5 T 8 -130.8865115 -0.137262E-06 0.256E-03 0.60 4.1 T 9 -130.8865115 -0.341849E-07 0.178E-03 0.60 5.9 T 10 -130.8865115 -0.160584E-07 0.709E-04 0.60 14.7 T 11 -130.8865115 -0.362363E-08 0.594E-04 0.60 17.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1269194 Eh change -0.7815159E-03 Eh gradient norm : 0.0079880 Eh/α predicted -0.7330210E-03 ( -6.21%) displ. norm : 0.5239443 α lambda -0.6574473E-03 maximum displ.: 0.2560274 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -130.8818424 -0.130882E+03 0.116E-01 0.61 0.0 T 2 -130.8817419 0.100439E-03 0.183E-01 0.60 1.0 T 3 -130.8818770 -0.135053E-03 0.529E-02 0.61 1.0 T 4 -130.8818692 0.777485E-05 0.563E-02 0.61 1.0 T 5 -130.8818833 -0.141171E-04 0.106E-02 0.61 1.0 T 6 -130.8818842 -0.850839E-06 0.552E-03 0.61 1.9 T 7 -130.8818842 -0.554129E-07 0.351E-03 0.61 3.0 T 8 -130.8818843 -0.717141E-07 0.166E-03 0.61 6.3 T 9 -130.8818843 -0.207265E-07 0.112E-03 0.61 9.3 T 10 -130.8818843 -0.737322E-08 0.560E-04 0.61 18.6 T 11 -130.8818844 -0.285075E-08 0.420E-04 0.61 24.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1274297 Eh change -0.5103515E-03 Eh gradient norm : 0.0074731 Eh/α predicted -0.4189658E-03 ( -17.91%) displ. norm : 0.4550883 α lambda -0.5938305E-03 maximum displ.: 0.2210739 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -130.8819221 -0.130882E+03 0.915E-02 0.62 0.0 T 2 -130.8818768 0.453218E-04 0.127E-01 0.61 1.0 T 3 -130.8819394 -0.626234E-04 0.438E-02 0.62 1.0 T 4 -130.8819328 0.656847E-05 0.489E-02 0.62 1.0 T 5 -130.8819438 -0.109626E-04 0.901E-03 0.61 1.2 T 6 -130.8819444 -0.602038E-06 0.485E-03 0.61 2.1 T 7 -130.8819445 -0.628827E-07 0.205E-03 0.61 5.1 T 8 -130.8819445 -0.335948E-07 0.994E-04 0.61 10.5 T 9 -130.8819445 -0.953295E-08 0.918E-04 0.61 11.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1279089 Eh change -0.4791869E-03 Eh gradient norm : 0.0071586 Eh/α predicted -0.3584132E-03 ( -25.20%) displ. norm : 0.5283094 α lambda -0.6351298E-03 maximum displ.: 0.2556290 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -130.8843646 -0.130884E+03 0.101E-01 0.62 0.0 T 2 -130.8843182 0.463196E-04 0.134E-01 0.62 1.0 T 3 -130.8843844 -0.661192E-04 0.495E-02 0.62 1.0 T 4 -130.8843748 0.958391E-05 0.555E-02 0.62 1.0 T 5 -130.8843898 -0.150595E-04 0.934E-03 0.62 1.1 T 6 -130.8843906 -0.786679E-06 0.489E-03 0.62 2.1 T 7 -130.8843907 -0.711956E-07 0.209E-03 0.62 5.0 T 8 -130.8843907 -0.273754E-07 0.996E-04 0.62 10.5 T 9 -130.8843907 -0.124801E-07 0.926E-04 0.62 11.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1284296 Eh change -0.5206966E-03 Eh gradient norm : 0.0063346 Eh/α predicted -0.4062134E-03 ( -21.99%) displ. norm : 0.5760825 α lambda -0.6004915E-03 maximum displ.: 0.2844806 α in ANC's #4, #11, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -130.8879435 -0.130888E+03 0.105E-01 0.61 0.0 T 2 -130.8878972 0.463390E-04 0.137E-01 0.62 1.0 T 3 -130.8879653 -0.681443E-04 0.510E-02 0.62 1.0 T 4 -130.8879540 0.112999E-04 0.576E-02 0.62 1.0 T 5 -130.8879708 -0.168102E-04 0.926E-03 0.62 1.1 T 6 -130.8879717 -0.862275E-06 0.465E-03 0.62 2.2 T 7 -130.8879718 -0.658717E-07 0.221E-03 0.62 4.7 T 8 -130.8879718 -0.280372E-07 0.109E-03 0.62 9.5 T 9 -130.8879718 -0.142174E-07 0.595E-04 0.62 17.5 T 10 -130.8879718 -0.515212E-08 0.455E-04 0.62 22.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.035 sec * total energy : -129.1289162 Eh change -0.4866397E-03 Eh gradient norm : 0.0052561 Eh/α predicted -0.3998888E-03 ( -17.83%) displ. norm : 0.6235442 α lambda -0.5000340E-03 maximum displ.: 0.3138728 α in ANC's #4, #11, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -130.8887467 -0.130889E+03 0.112E-01 0.60 0.0 T 2 -130.8886815 0.651355E-04 0.153E-01 0.61 1.0 T 3 -130.8887721 -0.905382E-04 0.543E-02 0.61 1.0 T 4 -130.8887609 0.111970E-04 0.584E-02 0.61 1.0 T 5 -130.8887785 -0.176103E-04 0.878E-03 0.61 1.2 T 6 -130.8887793 -0.767674E-06 0.445E-03 0.61 2.3 T 7 -130.8887793 -0.941636E-07 0.283E-03 0.61 3.7 T 8 -130.8887794 -0.142109E-07 0.164E-03 0.61 6.3 T 9 -130.8887794 -0.377206E-07 0.723E-04 0.61 14.4 T 10 -130.8887794 -0.236756E-08 0.842E-04 0.61 12.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1293296 Eh change -0.4133635E-03 Eh gradient norm : 0.0043530 Eh/α predicted -0.3472264E-03 ( -16.00%) displ. norm : 0.6016872 α lambda -0.4761449E-03 maximum displ.: 0.3095490 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -130.8931124 -0.130893E+03 0.995E-02 0.62 0.0 T 2 -130.8930576 0.548099E-04 0.141E-01 0.62 1.0 T 3 -130.8931307 -0.730178E-04 0.468E-02 0.62 1.0 T 4 -130.8931222 0.849106E-05 0.488E-02 0.62 1.0 T 5 -130.8931347 -0.125421E-04 0.728E-03 0.62 1.4 T 6 -130.8931353 -0.568852E-06 0.372E-03 0.62 2.8 T 7 -130.8931353 -0.456208E-07 0.186E-03 0.62 5.6 T 8 -130.8931353 -0.235406E-07 0.118E-03 0.62 8.8 T 9 -130.8931354 -0.156617E-07 0.833E-04 0.62 12.5 T 10 -130.8931354 -0.621020E-08 0.544E-04 0.62 19.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1296818 Eh change -0.3522082E-03 Eh gradient norm : 0.0051058 Eh/α predicted -0.3242668E-03 ( -7.93%) displ. norm : 0.6913389 α lambda -0.4534347E-03 maximum displ.: 0.3542160 α in ANC's #4, #11, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -130.8873259 -0.130887E+03 0.119E-01 0.59 0.0 T 2 -130.8872483 0.775118E-04 0.162E-01 0.61 1.0 T 3 -130.8873615 -0.113111E-03 0.600E-02 0.61 1.0 T 4 -130.8873447 0.167118E-04 0.559E-02 0.60 1.0 T 5 -130.8873687 -0.239353E-04 0.960E-03 0.60 1.1 T 6 -130.8873705 -0.181047E-05 0.398E-03 0.61 2.6 T 7 -130.8873706 -0.769252E-07 0.481E-03 0.61 2.2 T 8 -130.8873706 0.619241E-08 0.260E-03 0.60 4.0 T 9 -130.8873707 -0.120989E-06 0.119E-03 0.60 8.8 T 10 -130.8873707 -0.503528E-08 0.115E-03 0.60 9.1 T 11 -130.8873707 -0.175154E-07 0.539E-04 0.60 19.4 T 12 -130.8873707 -0.795691E-08 0.313E-04 0.60 33.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.035 sec * total energy : -129.1299930 Eh change -0.3111675E-03 Eh gradient norm : 0.0064529 Eh/α predicted -0.3350777E-03 ( 7.68%) displ. norm : 0.4517689 α lambda -0.3229011E-03 maximum displ.: 0.2337490 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -130.8896118 -0.130890E+03 0.694E-02 0.62 0.0 T 2 -130.8895802 0.316224E-04 0.105E-01 0.62 1.0 T 3 -130.8896215 -0.413271E-04 0.314E-02 0.62 1.0 T 4 -130.8896192 0.231598E-05 0.252E-02 0.62 1.0 T 5 -130.8896231 -0.388621E-05 0.404E-03 0.62 2.6 T 6 -130.8896233 -0.243595E-06 0.230E-03 0.62 4.5 T 7 -130.8896234 -0.479521E-07 0.179E-03 0.62 5.8 T 8 -130.8896234 -0.263805E-08 0.117E-03 0.62 8.9 T 9 -130.8896234 -0.388522E-07 0.854E-04 0.62 12.2 T 10 -130.8896234 -0.952377E-08 0.666E-04 0.62 15.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.035 sec * total energy : -129.1302457 Eh change -0.2527328E-03 Eh gradient norm : 0.0062740 Eh/α predicted -0.1944041E-03 ( -23.08%) displ. norm : 0.5365322 α lambda -0.3739727E-03 maximum displ.: 0.2740816 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -130.8915458 -0.130892E+03 0.809E-02 0.62 0.0 T 2 -130.8915153 0.305368E-04 0.109E-01 0.63 1.0 T 3 -130.8915560 -0.406926E-04 0.410E-02 0.63 1.0 T 4 -130.8915523 0.369789E-05 0.222E-02 0.62 1.0 T 5 -130.8915586 -0.635016E-05 0.521E-03 0.63 2.0 T 6 -130.8915591 -0.461772E-06 0.171E-03 0.63 6.1 T 7 -130.8915591 -0.636757E-08 0.233E-03 0.63 4.5 T 8 -130.8915591 -0.266151E-07 0.117E-03 0.63 8.9 T 9 -130.8915592 -0.337860E-07 0.847E-04 0.63 12.3 T 10 -130.8915592 -0.622836E-08 0.647E-04 0.63 16.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1304949 Eh change -0.2492114E-03 Eh gradient norm : 0.0053671 Eh/α predicted -0.2408149E-03 ( -3.37%) displ. norm : 0.4871647 α lambda -0.2456839E-03 maximum displ.: 0.2517423 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -130.8911789 -0.130891E+03 0.739E-02 0.64 0.0 T 2 -130.8911544 0.245448E-04 0.996E-02 0.64 1.0 T 3 -130.8911863 -0.319340E-04 0.369E-02 0.64 1.0 T 4 -130.8911847 0.163793E-05 0.198E-02 0.63 1.0 T 5 -130.8911883 -0.359005E-05 0.331E-03 0.64 3.1 T 6 -130.8911885 -0.223650E-06 0.166E-03 0.64 6.3 T 7 -130.8911885 -0.328591E-07 0.182E-03 0.64 5.7 T 8 -130.8911885 0.634822E-08 0.889E-04 0.64 11.7 T 9 -130.8911885 -0.235590E-07 0.622E-04 0.64 16.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -129.1306772 Eh change -0.1822463E-03 Eh gradient norm : 0.0047408 Eh/α predicted -0.1519973E-03 ( -16.60%) displ. norm : 0.4261131 α lambda -0.1785879E-03 maximum displ.: 0.2277920 α in ANC's #3, #4, #11, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -130.8903511 -0.130890E+03 0.631E-02 0.63 0.0 T 2 -130.8903375 0.135872E-04 0.769E-02 0.64 1.0 T 3 -130.8903570 -0.194541E-04 0.349E-02 0.64 1.0 T 4 -130.8903533 0.371472E-05 0.206E-02 0.63 1.0 T 5 -130.8903591 -0.579249E-05 0.415E-03 0.64 2.5 T 6 -130.8903595 -0.437190E-06 0.186E-03 0.64 5.6 T 7 -130.8903595 0.345922E-07 0.257E-03 0.64 4.1 T 8 -130.8903595 -0.399707E-07 0.133E-03 0.64 7.8 T 9 -130.8903595 -0.354432E-07 0.723E-04 0.64 14.4 T 10 -130.8903596 -0.815186E-08 0.697E-04 0.64 15.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1308145 Eh change -0.1373434E-03 Eh gradient norm : 0.0037457 Eh/α predicted -0.1055129E-03 ( -23.18%) displ. norm : 0.4338420 α lambda -0.1793145E-03 maximum displ.: 0.2422455 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -130.8904078 -0.130890E+03 0.661E-02 0.63 0.0 T 2 -130.8903966 0.112083E-04 0.694E-02 0.63 1.0 T 3 -130.8904101 -0.135690E-04 0.405E-02 0.63 1.0 T 4 -130.8904101 0.340597E-07 0.223E-02 0.63 1.0 T 5 -130.8904141 -0.403366E-05 0.327E-03 0.63 3.2 T 6 -130.8904144 -0.240710E-06 0.185E-03 0.63 5.6 T 7 -130.8904144 -0.287686E-07 0.201E-03 0.63 5.2 T 8 -130.8904144 -0.169526E-07 0.112E-03 0.63 9.3 T 9 -130.8904145 -0.286466E-07 0.741E-04 0.63 14.1 T 10 -130.8904145 -0.106715E-07 0.758E-04 0.63 13.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.035 sec * total energy : -129.1309439 Eh change -0.1293629E-03 Eh gradient norm : 0.0041780 Eh/α predicted -0.1065332E-03 ( -17.65%) displ. norm : 0.3857194 α lambda -0.1809448E-03 maximum displ.: 0.2236112 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -130.8923611 -0.130892E+03 0.534E-02 0.64 0.0 T 2 -130.8923607 0.418283E-06 0.388E-02 0.64 1.0 T 3 -130.8923573 0.339930E-05 0.432E-02 0.64 1.0 T 4 -130.8923631 -0.583399E-05 0.818E-03 0.64 1.3 T 5 -130.8923640 -0.887783E-06 0.321E-03 0.64 3.2 T 6 -130.8923641 -0.775468E-07 0.181E-03 0.64 5.8 T 7 -130.8923641 -0.441819E-07 0.172E-03 0.64 6.1 T 8 -130.8923642 -0.394894E-07 0.134E-03 0.64 7.8 T 9 -130.8923642 -0.308111E-07 0.823E-04 0.64 12.7 T 10 -130.8923642 -0.257915E-07 0.494E-04 0.64 21.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1310579 Eh change -0.1139811E-03 Eh gradient norm : 0.0040646 Eh/α predicted -0.1039347E-03 ( -8.81%) displ. norm : 0.4232908 α lambda -0.1549811E-03 maximum displ.: 0.2445306 α in ANC's #3, #4, #11, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -130.8891532 -0.130889E+03 0.663E-02 0.62 0.0 T 2 -130.8891405 0.127297E-04 0.720E-02 0.63 1.0 T 3 -130.8891607 -0.201921E-04 0.411E-02 0.63 1.0 T 4 -130.8891564 0.429688E-05 0.292E-02 0.62 1.0 T 5 -130.8891651 -0.877454E-05 0.590E-03 0.63 1.8 T 6 -130.8891658 -0.692647E-06 0.213E-03 0.63 4.9 T 7 -130.8891658 0.406351E-08 0.281E-03 0.63 3.7 T 8 -130.8891659 -0.546799E-07 0.165E-03 0.63 6.3 T 9 -130.8891659 -0.488702E-07 0.881E-04 0.63 11.8 T 10 -130.8891659 -0.167301E-07 0.747E-04 0.63 14.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1311619 Eh change -0.1040947E-03 Eh gradient norm : 0.0048734 Eh/α predicted -0.9137518E-04 ( -12.22%) displ. norm : 0.3216962 α lambda -0.1545655E-03 maximum displ.: 0.1844199 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -130.8915811 -0.130892E+03 0.527E-02 0.64 0.0 T 2 -130.8915737 0.738715E-05 0.637E-02 0.63 1.0 T 3 -130.8915844 -0.107439E-04 0.299E-02 0.64 1.0 T 4 -130.8915842 0.204731E-06 0.189E-02 0.64 1.0 T 5 -130.8915859 -0.172316E-05 0.552E-03 0.64 1.9 T 6 -130.8915862 -0.278896E-06 0.144E-03 0.64 7.2 T 7 -130.8915862 -0.910634E-08 0.960E-04 0.64 10.9 T 8 -130.8915862 -0.419743E-08 0.418E-04 0.64 24.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -129.1312716 Eh change -0.1096062E-03 Eh gradient norm : 0.0048159 Eh/α predicted -0.8528538E-04 ( -22.19%) displ. norm : 0.4055433 α lambda -0.1692924E-03 maximum displ.: 0.2409562 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -130.8913068 -0.130891E+03 0.572E-02 0.65 0.0 T 2 -130.8913072 -0.418276E-06 0.467E-02 0.64 1.0 T 3 -130.8913074 -0.150117E-06 0.429E-02 0.64 1.0 T 4 -130.8913105 -0.312641E-05 0.144E-02 0.64 1.0 T 5 -130.8913122 -0.171425E-05 0.602E-03 0.64 1.7 T 6 -130.8913124 -0.197804E-06 0.109E-03 0.64 9.6 T 7 -130.8913124 0.515374E-08 0.154E-03 0.64 6.8 T 8 -130.8913124 -0.123541E-07 0.540E-04 0.64 19.3 T 9 -130.8913124 -0.460022E-08 0.358E-04 0.64 29.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.035 sec * total energy : -129.1313858 Eh change -0.1142143E-03 Eh gradient norm : 0.0046915 Eh/α predicted -0.9856791E-04 ( -13.70%) displ. norm : 0.3202673 α lambda -0.1266579E-03 maximum displ.: 0.1879395 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -130.8921766 -0.130892E+03 0.427E-02 0.65 0.0 T 2 -130.8921751 0.150004E-05 0.364E-02 0.65 1.0 T 3 -130.8921752 -0.165932E-06 0.337E-02 0.65 1.0 T 4 -130.8921776 -0.236941E-05 0.110E-02 0.65 1.0 T 5 -130.8921786 -0.988823E-06 0.286E-03 0.65 3.6 T 6 -130.8921787 -0.108507E-06 0.151E-03 0.65 6.9 T 7 -130.8921787 -0.151562E-07 0.189E-03 0.65 5.5 T 8 -130.8921787 -0.383806E-07 0.972E-04 0.65 10.7 T 9 -130.8921788 -0.279528E-07 0.685E-04 0.65 15.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1314770 Eh change -0.9123282E-04 Eh gradient norm : 0.0038567 Eh/α predicted -0.6982799E-04 ( -23.46%) displ. norm : 0.3889704 α lambda -0.1212965E-03 maximum displ.: 0.2380122 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -130.8918205 -0.130892E+03 0.532E-02 0.65 0.0 T 2 -130.8918193 0.119493E-05 0.401E-02 0.65 1.0 T 3 -130.8918170 0.228038E-05 0.417E-02 0.65 1.0 T 4 -130.8918214 -0.442558E-05 0.126E-02 0.65 1.0 T 5 -130.8918225 -0.105415E-05 0.220E-03 0.65 4.7 T 6 -130.8918225 -0.623763E-07 0.132E-03 0.65 7.9 T 7 -130.8918226 -0.150118E-07 0.147E-03 0.65 7.1 T 8 -130.8918226 -0.108992E-07 0.769E-04 0.65 13.6 T 9 -130.8918226 -0.141016E-07 0.535E-04 0.65 19.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1315592 Eh change -0.8222190E-04 Eh gradient norm : 0.0038741 Eh/α predicted -0.6982790E-04 ( -15.07%) displ. norm : 0.2715619 α lambda -0.9692599E-04 maximum displ.: 0.1681285 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -130.8911797 -0.130891E+03 0.384E-02 0.64 0.0 T 2 -130.8911785 0.118710E-05 0.344E-02 0.65 1.0 T 3 -130.8911809 -0.245261E-05 0.259E-02 0.65 1.0 T 4 -130.8911819 -0.947320E-06 0.985E-03 0.65 1.1 T 5 -130.8911830 -0.113205E-05 0.437E-03 0.65 2.4 T 6 -130.8911831 -0.113202E-06 0.158E-03 0.65 6.6 T 7 -130.8911832 -0.284955E-07 0.176E-03 0.65 5.9 T 8 -130.8911832 -0.134098E-07 0.115E-03 0.65 9.1 T 9 -130.8911832 -0.468936E-07 0.653E-04 0.65 16.0 T 10 -130.8911832 -0.189065E-07 0.492E-04 0.65 21.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -129.1316043 Eh change -0.4510413E-04 Eh gradient norm : 0.0036288 Eh/α predicted -0.5204042E-04 ( 15.38%) displ. norm : 0.1397261 α lambda -0.4915677E-04 maximum displ.: 0.0859245 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -130.8918497 -0.130892E+03 0.232E-02 0.64 0.0 T 2 -130.8918487 0.970868E-06 0.285E-02 0.65 1.0 T 3 -130.8918508 -0.208942E-05 0.125E-02 0.64 1.0 T 4 -130.8918505 0.300877E-06 0.109E-02 0.64 1.0 T 5 -130.8918511 -0.607249E-06 0.258E-03 0.64 4.0 T 6 -130.8918512 -0.742161E-07 0.607E-04 0.64 17.2 T 7 -130.8918512 -0.412794E-08 0.507E-04 0.64 20.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1316340 Eh change -0.2967019E-04 Eh gradient norm : 0.0026513 Eh/α predicted -0.2506211E-04 ( -15.53%) displ. norm : 0.1810729 α lambda -0.3402808E-04 maximum displ.: 0.1162143 α in ANC's #3, #4, #1, ... * RMSD in coord.: 1.0031645 α energy gain -0.9145064E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9052339382085242E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010050 0.010069 0.010108 0.010278 0.010320 0.010476 0.010614 0.010847 0.010948 0.011145 0.011250 Highest eigenvalues 1.954279 1.968661 1.971200 2.016975 2.031912 2.032468 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -130.8909559 -0.130891E+03 0.252E-02 0.64 0.0 T 2 -130.8909554 0.548592E-06 0.211E-02 0.64 1.0 T 3 -130.8909560 -0.618383E-06 0.183E-02 0.64 1.0 T 4 -130.8909566 -0.573162E-06 0.598E-03 0.64 1.7 T 5 -130.8909573 -0.705721E-06 0.226E-03 0.64 4.6 T 6 -130.8909573 -0.445077E-07 0.101E-03 0.64 10.3 T 7 -130.8909573 -0.108481E-07 0.101E-03 0.64 10.4 T 8 -130.8909574 -0.219429E-07 0.836E-04 0.64 12.5 T 9 -130.8909574 -0.108414E-07 0.519E-04 0.64 20.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1316564 Eh change -0.2242537E-04 Eh gradient norm : 0.0022539 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0287456 α lambda -0.2167392E-04 maximum displ.: 0.0137450 α in ANC's #5, #19, #11, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -130.8917188 -0.130892E+03 0.821E-03 0.65 0.0 T 2 -130.8917187 0.130926E-06 0.908E-03 0.64 1.1 T 3 -130.8917189 -0.238629E-06 0.479E-03 0.64 2.2 T 4 -130.8917189 0.683514E-09 0.280E-03 0.65 3.7 T 5 -130.8917190 -0.583007E-07 0.836E-04 0.64 12.5 T 6 -130.8917190 -0.548039E-08 0.424E-04 0.64 24.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1316730 Eh change -0.1656083E-04 Eh gradient norm : 0.0009574 Eh/α predicted -0.1089249E-04 ( -34.23%) displ. norm : 0.0999343 α lambda -0.2477715E-04 maximum displ.: 0.0491635 α in ANC's #5, #11, #19, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -130.8929068 -0.130893E+03 0.216E-02 0.65 0.0 T 2 -130.8929064 0.409388E-06 0.196E-02 0.65 1.0 T 3 -130.8929069 -0.448018E-06 0.150E-02 0.65 1.0 T 4 -130.8929073 -0.444780E-06 0.595E-03 0.65 1.8 T 5 -130.8929075 -0.183765E-06 0.167E-03 0.65 6.2 T 6 -130.8929075 -0.258863E-07 0.108E-03 0.65 9.7 T 7 -130.8929075 -0.121183E-07 0.107E-03 0.65 9.7 T 8 -130.8929075 -0.188771E-07 0.618E-04 0.65 16.9 T 9 -130.8929076 -0.121784E-07 0.535E-04 0.65 19.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.036 sec * total energy : -129.1316941 Eh change -0.2107953E-04 Eh gradient norm : 0.0018748 Eh/α predicted -0.1244382E-04 ( -40.97%) displ. norm : 0.0822792 α lambda -0.1374973E-04 maximum displ.: 0.0413184 α in ANC's #5, #11, #1, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -130.8926694 -0.130893E+03 0.171E-02 0.65 0.0 T 2 -130.8926689 0.502738E-06 0.153E-02 0.65 1.0 T 3 -130.8926691 -0.168678E-06 0.131E-02 0.65 1.0 T 4 -130.8926696 -0.512354E-06 0.365E-03 0.65 2.9 T 5 -130.8926697 -0.995045E-07 0.853E-04 0.65 12.2 T 6 -130.8926697 -0.103923E-07 0.424E-04 0.65 24.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1317126 Eh change -0.1849837E-04 Eh gradient norm : 0.0016713 Eh/α predicted -0.7036496E-05 ( -61.96%) displ. norm : 0.2701030 α lambda -0.4227463E-04 maximum displ.: 0.1302743 α in ANC's #5, #11, #1, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -130.8915265 -0.130892E+03 0.565E-02 0.64 0.0 T 2 -130.8915268 -0.372164E-06 0.362E-02 0.65 1.0 T 3 -130.8915109 0.159208E-04 0.584E-02 0.64 1.0 T 4 -130.8915276 -0.166910E-04 0.502E-03 0.64 2.1 T 5 -130.8915287 -0.105486E-05 0.412E-03 0.65 2.5 T 6 -130.8915287 -0.897431E-07 0.108E-03 0.65 9.7 T 7 -130.8915287 0.464576E-08 0.762E-04 0.65 13.7 T 8 -130.8915288 -0.149033E-07 0.505E-04 0.65 20.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.035 sec * total energy : -129.1317548 Eh change -0.4225785E-04 Eh gradient norm : 0.0018631 Eh/α predicted -0.2185792E-04 ( -48.27%) displ. norm : 0.2310583 α lambda -0.2526017E-04 maximum displ.: 0.1143850 α in ANC's #5, #11, #1, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -130.8910166 -0.130891E+03 0.516E-02 0.64 0.0 T 2 -130.8910121 0.451263E-05 0.472E-02 0.64 1.0 T 3 -130.8910155 -0.339332E-05 0.363E-02 0.64 1.0 T 4 -130.8910182 -0.272489E-05 0.151E-02 0.64 1.0 T 5 -130.8910197 -0.146800E-05 0.307E-03 0.64 3.4 T 6 -130.8910198 -0.868015E-07 0.144E-03 0.64 7.2 T 7 -130.8910198 -0.837383E-08 0.115E-03 0.64 9.0 T 8 -130.8910198 -0.573539E-08 0.660E-04 0.64 15.8 T 9 -130.8910198 -0.107422E-07 0.456E-04 0.64 22.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -129.1317779 Eh change -0.2306873E-04 Eh gradient norm : 0.0024641 Eh/α predicted -0.1292998E-04 ( -43.95%) displ. norm : 0.1065185 α lambda -0.2053971E-04 maximum displ.: 0.0538088 α in ANC's #5, #11, #1, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -130.8912277 -0.130891E+03 0.230E-02 0.64 0.0 T 2 -130.8912273 0.453144E-06 0.187E-02 0.64 1.0 T 3 -130.8912270 0.273737E-06 0.195E-02 0.64 1.0 T 4 -130.8912279 -0.895832E-06 0.511E-03 0.64 2.0 T 5 -130.8912282 -0.329618E-06 0.137E-03 0.64 7.6 T 6 -130.8912282 -0.133056E-07 0.514E-04 0.64 20.3 T 7 -130.8912282 -0.405370E-08 0.731E-04 0.64 14.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -129.1317958 Eh change -0.1786822E-04 Eh gradient norm : 0.0020071 Eh/α predicted -0.1038795E-04 ( -41.86%) displ. norm : 0.2610441 α lambda -0.5479738E-04 maximum displ.: 0.1322208 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -130.8919026 -0.130892E+03 0.601E-02 0.64 0.0 T 2 -130.8918942 0.846871E-05 0.618E-02 0.65 1.0 T 3 -130.8919056 -0.114592E-04 0.400E-02 0.64 1.0 T 4 -130.8919045 0.110215E-05 0.216E-02 0.64 1.0 T 5 -130.8919095 -0.502095E-05 0.431E-03 0.64 2.4 T 6 -130.8919098 -0.235849E-06 0.164E-03 0.64 6.4 T 7 -130.8919098 -0.136544E-07 0.276E-03 0.64 3.8 T 8 -130.8919098 -0.714985E-08 0.144E-03 0.64 7.3 T 9 -130.8919099 -0.552336E-07 0.801E-04 0.64 13.0 T 10 -130.8919099 -0.959938E-08 0.584E-04 0.64 17.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1318357 Eh change -0.3992543E-04 Eh gradient norm : 0.0019193 Eh/α predicted -0.2926689E-04 ( -26.70%) displ. norm : 0.4134009 α lambda -0.4047281E-04 maximum displ.: 0.2082739 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -130.8916913 -0.130892E+03 0.104E-01 0.64 0.0 T 2 -130.8916501 0.411640E-04 0.126E-01 0.66 1.0 T 3 -130.8917132 -0.631070E-04 0.589E-02 0.65 1.0 T 4 -130.8917044 0.880574E-05 0.436E-02 0.64 1.0 T 5 -130.8917204 -0.159911E-04 0.817E-03 0.64 1.3 T 6 -130.8917211 -0.720117E-06 0.350E-03 0.65 3.0 T 7 -130.8917213 -0.136889E-06 0.539E-03 0.65 1.9 T 8 -130.8917213 -0.420145E-07 0.270E-03 0.65 3.9 T 9 -130.8917215 -0.189182E-06 0.152E-03 0.65 6.8 T 10 -130.8917215 -0.307372E-07 0.108E-03 0.65 9.7 T 11 -130.8917215 -0.138633E-07 0.563E-04 0.65 18.5 T 12 -130.8917216 -0.790453E-08 0.266E-04 0.65 39.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.035 sec * total energy : -129.1318808 Eh change -0.4515416E-04 Eh gradient norm : 0.0037719 Eh/α predicted -0.2177393E-04 ( -51.78%) displ. norm : 0.3918024 α lambda -0.8620515E-04 maximum displ.: 0.1952111 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -130.8919660 -0.130892E+03 0.120E-01 0.65 0.0 T 2 -130.8918693 0.967399E-04 0.180E-01 0.67 1.0 T 3 -130.8920272 -0.157943E-03 0.530E-02 0.67 1.0 T 4 -130.8920122 0.150409E-04 0.540E-02 0.65 1.0 T 5 -130.8920327 -0.204815E-04 0.116E-02 0.66 1.0 T 6 -130.8920342 -0.153929E-05 0.477E-03 0.66 2.2 T 7 -130.8920342 -0.211587E-07 0.772E-03 0.66 1.3 T 8 -130.8920345 -0.262743E-06 0.381E-03 0.66 2.7 T 9 -130.8920349 -0.356531E-06 0.205E-03 0.66 5.1 T 10 -130.8920349 -0.502679E-07 0.116E-03 0.66 9.0 T 11 -130.8920349 -0.240512E-07 0.760E-04 0.66 13.7 T 12 -130.8920349 -0.994919E-08 0.287E-04 0.66 36.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.035 sec * total energy : -129.1319748 Eh change -0.9399750E-04 Eh gradient norm : 0.0062655 Eh/α predicted -0.4971954E-04 ( -47.11%) displ. norm : 0.4460397 α lambda -0.1410040E-03 maximum displ.: 0.2252753 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -130.8905971 -0.130891E+03 0.141E-01 0.66 0.0 T 2 -130.8904625 0.134610E-03 0.213E-01 0.69 1.0 T 3 -130.8906923 -0.229833E-03 0.628E-02 0.68 1.0 T 4 -130.8906668 0.255037E-04 0.632E-02 0.66 1.0 T 5 -130.8906999 -0.331223E-04 0.145E-02 0.66 1.0 T 6 -130.8907029 -0.295093E-05 0.564E-03 0.67 1.8 T 7 -130.8907026 0.274416E-06 0.876E-03 0.67 1.2 T 8 -130.8907032 -0.627440E-06 0.444E-03 0.67 2.3 T 9 -130.8907037 -0.452842E-06 0.239E-03 0.67 4.4 T 10 -130.8907038 -0.796201E-07 0.124E-03 0.67 8.4 T 11 -130.8907038 -0.451586E-07 0.591E-04 0.67 17.7 T 12 -130.8907038 -0.600920E-09 0.582E-04 0.67 17.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.036 sec * total energy : -129.1321460 Eh change -0.1711470E-03 Eh gradient norm : 0.0103266 Eh/α predicted -0.8453679E-04 ( -50.61%) displ. norm : 0.2987160 α lambda -0.3203851E-03 maximum displ.: 0.1451626 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -130.8924820 -0.130892E+03 0.132E-01 0.69 0.0 T 2 -130.8923206 0.161429E-03 0.229E-01 0.72 1.0 T 3 -130.8925982 -0.277602E-03 0.475E-02 0.71 1.0 T 4 -130.8925870 0.111504E-04 0.509E-02 0.69 1.0 T 5 -130.8926054 -0.183538E-04 0.145E-02 0.69 1.0 T 6 -130.8926083 -0.293787E-05 0.583E-03 0.70 1.8 T 7 -130.8926076 0.750253E-06 0.928E-03 0.69 1.1 T 8 -130.8926086 -0.105454E-05 0.457E-03 0.69 2.3 T 9 -130.8926090 -0.435169E-06 0.215E-03 0.70 4.8 T 10 -130.8926091 -0.625292E-07 0.142E-03 0.70 7.4 T 11 -130.8926091 -0.316127E-07 0.108E-03 0.70 9.7 T 12 -130.8926092 -0.172647E-07 0.589E-04 0.70 17.7 T 13 -130.8926092 -0.256784E-08 0.562E-04 0.70 18.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.036 sec * total energy : -129.1325112 Eh change -0.3652552E-03 Eh gradient norm : 0.0143706 Eh/α predicted -0.1744872E-03 ( -52.23%) displ. norm : 0.5579042 α lambda -0.6617301E-03 maximum displ.: 0.2808841 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -130.8891561 -0.130889E+03 0.215E-01 0.69 0.0 T 2 -130.8887807 0.375339E-03 0.353E-01 0.74 1.0 T 3 -130.8894743 -0.693610E-03 0.867E-02 0.72 1.0 T 4 -130.8894089 0.654183E-04 0.909E-02 0.69 1.0 T 5 -130.8894924 -0.835302E-04 0.256E-02 0.70 1.0 T 6 -130.8895045 -0.120539E-04 0.990E-03 0.71 1.1 T 7 -130.8895028 0.169886E-05 0.126E-02 0.70 1.0 T 8 -130.8895055 -0.274384E-05 0.694E-03 0.70 1.5 T 9 -130.8895061 -0.555862E-06 0.378E-03 0.70 2.8 T 10 -130.8895063 -0.252136E-06 0.234E-03 0.70 4.4 T 11 -130.8895064 -0.962591E-07 0.191E-03 0.70 5.5 T 12 -130.8895065 -0.375051E-07 0.130E-03 0.71 8.0 T 13 -130.8895065 -0.170024E-07 0.113E-03 0.71 9.2 T 14 -130.8895065 -0.444146E-07 0.685E-04 0.71 15.2 T 15 -130.8895065 -0.435307E-08 0.403E-04 0.71 25.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.036 sec * total energy : -129.1332289 Eh change -0.7176552E-03 Eh gradient norm : 0.0231204 Eh/α predicted -0.4338598E-03 ( -39.54%) displ. norm : 0.2615675 α lambda -0.1631225E-02 maximum displ.: 0.0986430 α in ANC's #19, #1, #3, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -130.8989678 -0.130899E+03 0.197E-01 0.79 0.0 T 2 -130.8985951 0.372635E-03 0.357E-01 0.82 1.0 T 3 -130.8992805 -0.685417E-03 0.690E-02 0.80 1.0 T 4 -130.8992639 0.165862E-04 0.696E-02 0.78 1.0 T 5 -130.8993030 -0.390490E-04 0.241E-02 0.78 1.0 T 6 -130.8993117 -0.867415E-05 0.112E-02 0.79 1.0 T 7 -130.8993107 0.101640E-05 0.141E-02 0.78 1.0 T 8 -130.8993142 -0.352091E-05 0.829E-03 0.78 1.3 T 9 -130.8993150 -0.844353E-06 0.464E-03 0.78 2.2 T 10 -130.8993156 -0.530979E-06 0.351E-03 0.78 3.0 T 11 -130.8993158 -0.240080E-06 0.299E-03 0.78 3.5 T 12 -130.8993159 -0.105608E-06 0.207E-03 0.78 5.0 T 13 -130.8993159 -0.406881E-07 0.160E-03 0.78 6.5 T 14 -130.8993160 -0.838783E-07 0.776E-04 0.78 13.4 T 15 -130.8993160 -0.353481E-08 0.381E-04 0.78 27.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.036 sec * total energy : -129.1344675 Eh change -0.1238594E-02 Eh gradient norm : 0.0309197 Eh/α predicted -0.8714202E-03 ( -29.64%) displ. norm : 0.5930945 α lambda -0.5708606E-02 maximum displ.: 0.2157199 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -130.9211649 -0.130921E+03 0.719E-01 0.97 0.0 T 2 -130.9161664 0.499847E-02 0.136E+00 1.10 1.0 T 3 -130.9262756 -0.101092E-01 0.218E-01 1.03 1.0 T 4 -130.9262632 0.123932E-04 0.225E-01 0.96 1.0 T 5 -130.9265650 -0.301800E-03 0.924E-02 0.95 1.0 T 6 -130.9267270 -0.161985E-03 0.336E-02 0.97 1.0 T 7 -130.9267169 0.101268E-04 0.360E-02 0.96 1.0 T 8 -130.9267378 -0.209316E-04 0.216E-02 0.96 1.0 T 9 -130.9267399 -0.210839E-05 0.943E-03 0.97 1.1 T 10 -130.9267416 -0.170926E-05 0.622E-03 0.96 1.7 T 11 -130.9267425 -0.876242E-06 0.531E-03 0.96 2.0 T 12 -130.9267429 -0.415007E-06 0.518E-03 0.97 2.0 T 13 -130.9267434 -0.482361E-06 0.275E-03 0.96 3.8 T 14 -130.9267436 -0.243941E-06 0.120E-03 0.96 8.7 T 15 -130.9267437 -0.609529E-08 0.882E-04 0.96 11.8 T 16 -130.9267437 -0.195478E-07 0.247E-04 0.96 42.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.036 sec * total energy : -129.1413417 Eh change -0.6874236E-02 Eh gradient norm : 0.0664136 Eh/α predicted -0.3858350E-02 ( -43.87%) displ. norm : 0.5071115 α lambda -0.9381705E-02 maximum displ.: 0.1686774 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -130.9408242 -0.130941E+03 0.524E-01 1.05 0.0 T 2 -130.9384538 0.237039E-02 0.979E-01 1.16 1.0 T 3 -130.9437986 -0.534475E-02 0.152E-01 1.10 1.0 T 4 -130.9438256 -0.270491E-04 0.155E-01 1.05 1.0 T 5 -130.9439475 -0.121874E-03 0.787E-02 1.04 1.0 T 6 -130.9440403 -0.927515E-04 0.235E-02 1.05 1.0 T 7 -130.9440396 0.673648E-06 0.207E-02 1.04 1.0 T 8 -130.9440444 -0.484594E-05 0.129E-02 1.05 1.0 T 9 -130.9440461 -0.167172E-05 0.519E-03 1.05 2.0 T 10 -130.9440465 -0.385195E-06 0.346E-03 1.05 3.0 T 11 -130.9440467 -0.226551E-06 0.319E-03 1.05 3.3 T 12 -130.9440469 -0.174227E-06 0.223E-03 1.05 4.7 T 13 -130.9440470 -0.127169E-06 0.150E-03 1.05 7.0 T 14 -130.9440470 -0.223884E-07 0.110E-03 1.05 9.5 T 15 -130.9440471 -0.381008E-07 0.431E-04 1.05 24.2 T 16 -130.9440471 -0.357539E-08 0.176E-04 1.05 59.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.036 sec * total energy : -129.1507359 Eh change -0.9394222E-02 Eh gradient norm : 0.0771030 Eh/α predicted -0.5897157E-02 ( -37.23%) displ. norm : 0.8442106 α lambda -0.3099191E-01 maximum displ.: 0.2269909 α in ANC's #62, #188, #184, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -130.9547006 -0.130955E+03 0.654E-01 1.15 0.0 T 2 -130.9528890 0.181168E-02 0.109E+00 1.25 1.0 T 3 -130.9587918 -0.590283E-02 0.208E-01 1.18 1.0 T 4 -130.9587383 0.535135E-04 0.194E-01 1.13 1.0 T 5 -130.9589453 -0.207008E-03 0.118E-01 1.12 1.0 T 6 -130.9590527 -0.107434E-03 0.279E-02 1.13 1.0 T 7 -130.9590558 -0.309232E-05 0.219E-02 1.12 1.0 T 8 -130.9590606 -0.482758E-05 0.134E-02 1.12 1.0 T 9 -130.9590620 -0.131759E-05 0.503E-03 1.13 2.1 T 10 -130.9590623 -0.322544E-06 0.290E-03 1.13 3.6 T 11 -130.9590624 -0.113510E-06 0.261E-03 1.13 4.0 T 12 -130.9590625 -0.610397E-07 0.169E-03 1.13 6.2 T 13 -130.9590625 -0.701702E-07 0.991E-04 1.13 10.5 T 14 -130.9590625 -0.408215E-08 0.935E-04 1.13 11.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.036 sec * total energy : -129.1687860 Eh change -0.1805007E-01 Eh gradient norm : 0.0521998 Eh/α predicted -0.2653978E-01 ( 47.03%) displ. norm : 0.3240374 α lambda -0.8325236E-02 maximum displ.: 0.1066214 α in ANC's #19, #16, #17, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -130.9443132 -0.130944E+03 0.159E-01 1.10 0.0 T 2 -130.9442826 0.306048E-04 0.215E-01 1.14 1.0 T 3 -130.9444294 -0.146768E-03 0.760E-02 1.12 1.0 T 4 -130.9444034 0.260365E-04 0.561E-02 1.11 1.0 T 5 -130.9444569 -0.535410E-04 0.252E-02 1.12 1.0 T 6 -130.9444622 -0.528886E-05 0.179E-02 1.12 1.0 T 7 -130.9444658 -0.364159E-05 0.148E-02 1.12 1.0 T 8 -130.9444721 -0.630747E-05 0.126E-02 1.12 1.0 T 9 -130.9444746 -0.243751E-05 0.672E-03 1.12 1.6 T 10 -130.9444757 -0.111581E-05 0.333E-03 1.12 3.1 T 11 -130.9444759 -0.209459E-06 0.234E-03 1.12 4.5 T 12 -130.9444759 -0.476732E-07 0.796E-04 1.12 13.1 T 13 -130.9444760 -0.844327E-08 0.374E-04 1.12 27.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.035 sec * total energy : -129.1738910 Eh change -0.5104943E-02 Eh gradient norm : 0.0274315 Eh/α predicted -0.4599702E-02 ( -9.90%) displ. norm : 0.7930117 α lambda -0.1041142E-01 maximum displ.: 0.2738289 α in ANC's #16, #53, #54, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -130.9367696 -0.130937E+03 0.350E-01 1.21 0.0 T 2 -130.9365405 0.229141E-03 0.570E-01 1.18 1.0 T 3 -130.9376080 -0.106752E-02 0.120E-01 1.18 1.0 T 4 -130.9376337 -0.256566E-04 0.937E-02 1.18 1.0 T 5 -130.9376373 -0.361585E-05 0.584E-02 1.17 1.0 T 6 -130.9376657 -0.284149E-04 0.148E-02 1.17 1.0 T 7 -130.9376657 -0.359262E-07 0.170E-02 1.17 1.0 T 8 -130.9376669 -0.122154E-05 0.802E-03 1.17 1.3 T 9 -130.9376679 -0.977044E-06 0.486E-03 1.17 2.1 T 10 -130.9376682 -0.253815E-06 0.357E-03 1.17 2.9 T 11 -130.9376684 -0.253640E-06 0.276E-03 1.17 3.8 T 12 -130.9376686 -0.224687E-06 0.182E-03 1.17 5.7 T 13 -130.9376687 -0.689231E-07 0.108E-03 1.17 9.7 T 14 -130.9376687 -0.160298E-07 0.636E-04 1.17 16.4 T 15 -130.9376687 -0.986972E-09 0.538E-04 1.17 19.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.036 sec * total energy : -129.1755546 Eh change -0.1663681E-02 Eh gradient norm : 0.0497019 Eh/α predicted -0.8479435E-02 ( 409.68%) displ. norm : 0.3121109 α lambda -0.7893914E-02 maximum displ.: 0.0937800 α in ANC's #54, #90, #53, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -130.9340986 -0.130934E+03 0.176E-01 1.10 0.0 T 2 -130.9339931 0.105450E-03 0.265E-01 1.18 1.0 T 3 -130.9342840 -0.290839E-03 0.689E-02 1.16 1.0 T 4 -130.9342598 0.241778E-04 0.580E-02 1.14 1.0 T 5 -130.9342975 -0.377436E-04 0.226E-02 1.16 1.0 T 6 -130.9343008 -0.329606E-05 0.136E-02 1.16 1.0 T 7 -130.9343019 -0.111697E-05 0.768E-03 1.16 1.4 T 8 -130.9343028 -0.856925E-06 0.871E-03 1.16 1.2 T 9 -130.9343034 -0.593512E-06 0.424E-03 1.16 2.5 T 10 -130.9343038 -0.356254E-06 0.317E-03 1.16 3.3 T 11 -130.9343040 -0.285611E-06 0.256E-03 1.16 4.1 T 12 -130.9343042 -0.135117E-06 0.133E-03 1.16 7.8 T 13 -130.9343042 -0.271463E-07 0.625E-04 1.16 16.7 T 14 -130.9343042 -0.864901E-08 0.317E-04 1.16 32.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.036 sec * total energy : -129.1798985 Eh change -0.4343835E-02 Eh gradient norm : 0.0214619 Eh/α predicted -0.4331445E-02 ( -0.29%) displ. norm : 0.3079469 α lambda -0.2104791E-02 maximum displ.: 0.1548184 α in ANC's #16, #11, #14, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -130.9452178 -0.130945E+03 0.906E-02 1.13 0.0 T 2 -130.9452173 0.539511E-06 0.932E-02 1.15 1.0 T 3 -130.9452411 -0.238486E-04 0.403E-02 1.14 1.0 T 4 -130.9452408 0.382018E-06 0.152E-02 1.14 1.0 T 5 -130.9452438 -0.302087E-05 0.813E-03 1.14 1.3 T 6 -130.9452442 -0.415625E-06 0.450E-03 1.14 2.3 T 7 -130.9452442 -0.253457E-07 0.244E-03 1.14 4.3 T 8 -130.9452443 -0.127488E-06 0.123E-03 1.14 8.5 T 9 -130.9452444 -0.134838E-07 0.850E-04 1.14 12.3 T 10 -130.9452444 -0.119354E-07 0.603E-04 1.14 17.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1810523 Eh change -0.1153811E-02 Eh gradient norm : 0.0139912 Eh/α predicted -0.1152200E-02 ( -0.14%) displ. norm : 0.3401193 α lambda -0.1483704E-02 maximum displ.: 0.1741985 α in ANC's #16, #5, #14, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -130.9441510 -0.130944E+03 0.929E-02 1.14 0.0 T 2 -130.9441281 0.228839E-04 0.136E-01 1.13 1.0 T 3 -130.9441795 -0.513942E-04 0.361E-02 1.13 1.0 T 4 -130.9441772 0.230896E-05 0.354E-02 1.13 1.0 T 5 -130.9441803 -0.317076E-05 0.111E-02 1.13 1.0 T 6 -130.9441812 -0.837847E-06 0.390E-03 1.13 2.7 T 7 -130.9441813 -0.107600E-06 0.200E-03 1.13 5.2 T 8 -130.9441813 -0.115466E-07 0.116E-03 1.13 9.0 T 9 -130.9441813 -0.222618E-07 0.796E-04 1.13 13.1 T 10 -130.9441813 -0.806830E-08 0.523E-04 1.13 19.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1820979 Eh change -0.1045572E-02 Eh gradient norm : 0.0086935 Eh/α predicted -0.8276736E-03 ( -20.84%) displ. norm : 0.4139539 α lambda -0.1034475E-02 maximum displ.: 0.2263800 α in ANC's #16, #5, #15, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -130.9427639 -0.130943E+03 0.806E-02 1.11 0.0 T 2 -130.9427609 0.300280E-05 0.933E-02 1.11 1.0 T 3 -130.9427841 -0.232154E-04 0.376E-02 1.11 1.0 T 4 -130.9427820 0.206655E-05 0.219E-02 1.11 1.0 T 5 -130.9427859 -0.388338E-05 0.105E-02 1.11 1.0 T 6 -130.9427864 -0.514696E-06 0.290E-03 1.11 3.6 T 7 -130.9427866 -0.115200E-06 0.187E-03 1.11 5.6 T 8 -130.9427866 -0.455811E-07 0.139E-03 1.11 7.5 T 9 -130.9427866 -0.274436E-07 0.118E-03 1.11 8.8 T 10 -130.9427866 -0.173157E-07 0.100E-03 1.11 10.4 T 11 -130.9427867 -0.220196E-07 0.651E-04 1.11 16.0 T 12 -130.9427867 -0.874277E-08 0.263E-04 1.11 39.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.035 sec * total energy : -129.1828228 Eh change -0.7249403E-03 Eh gradient norm : 0.0070126 Eh/α predicted -0.6058742E-03 ( -16.42%) displ. norm : 0.4255084 α lambda -0.7024606E-03 maximum displ.: 0.2010827 α in ANC's #5, #16, #4, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -130.9425311 -0.130943E+03 0.756E-02 1.10 0.0 T 2 -130.9425237 0.734431E-05 0.855E-02 1.09 1.0 T 3 -130.9425469 -0.231654E-04 0.393E-02 1.09 1.0 T 4 -130.9425411 0.582891E-05 0.312E-02 1.10 1.0 T 5 -130.9425494 -0.836306E-05 0.550E-03 1.09 1.9 T 6 -130.9425498 -0.380097E-06 0.302E-03 1.09 3.5 T 7 -130.9425499 -0.569420E-07 0.202E-03 1.09 5.2 T 8 -130.9425499 -0.455556E-07 0.111E-03 1.09 9.4 T 9 -130.9425499 -0.108128E-07 0.741E-04 1.09 14.1 T 10 -130.9425500 -0.828553E-08 0.558E-04 1.09 18.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1833829 Eh change -0.5601121E-03 Eh gradient norm : 0.0068955 Eh/α predicted -0.4148240E-03 ( -25.94%) displ. norm : 0.5030354 α lambda -0.8532421E-03 maximum displ.: 0.2286985 α in ANC's #16, #5, #4, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -130.9412064 -0.130941E+03 0.884E-02 1.07 0.0 T 2 -130.9411826 0.238407E-04 0.119E-01 1.07 1.0 T 3 -130.9412310 -0.484482E-04 0.424E-02 1.07 1.0 T 4 -130.9412237 0.728494E-05 0.280E-02 1.07 1.0 T 5 -130.9412339 -0.101845E-04 0.912E-03 1.07 1.1 T 6 -130.9412346 -0.715220E-06 0.325E-03 1.06 3.2 T 7 -130.9412347 -0.438818E-07 0.253E-03 1.07 4.1 T 8 -130.9412347 -0.615725E-07 0.137E-03 1.07 7.6 T 9 -130.9412347 -0.180312E-07 0.112E-03 1.07 9.3 T 10 -130.9412348 -0.230606E-07 0.846E-04 1.07 12.3 T 11 -130.9412348 -0.186094E-07 0.642E-04 1.07 16.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.036 sec * total energy : -129.1840389 Eh change -0.6560345E-03 Eh gradient norm : 0.0079996 Eh/α predicted -0.5345795E-03 ( -18.51%) displ. norm : 0.4935205 α lambda -0.7822610E-03 maximum displ.: 0.2514481 α in ANC's #5, #4, #16, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -130.9427220 -0.130943E+03 0.104E-01 1.06 0.0 T 2 -130.9426612 0.607901E-04 0.169E-01 1.05 1.0 T 3 -130.9427542 -0.929888E-04 0.394E-02 1.05 1.0 T 4 -130.9427427 0.115134E-04 0.333E-02 1.06 1.0 T 5 -130.9427558 -0.131699E-04 0.869E-03 1.05 1.2 T 6 -130.9427565 -0.711880E-06 0.270E-03 1.05 3.9 T 7 -130.9427566 -0.690558E-07 0.191E-03 1.05 5.5 T 8 -130.9427566 -0.473494E-07 0.136E-03 1.05 7.7 T 9 -130.9427567 -0.106687E-07 0.520E-04 1.05 20.1 T 10 -130.9427567 -0.237696E-08 0.410E-04 1.05 25.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1846149 Eh change -0.5759716E-03 Eh gradient norm : 0.0071375 Eh/α predicted -0.4863996E-03 ( -15.55%) displ. norm : 0.4743830 α lambda -0.6153357E-03 maximum displ.: 0.1990143 α in ANC's #4, #5, #27, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -130.9416996 -0.130942E+03 0.938E-02 1.04 0.0 T 2 -130.9416644 0.351801E-04 0.130E-01 1.04 1.0 T 3 -130.9417186 -0.542263E-04 0.423E-02 1.04 1.0 T 4 -130.9417153 0.326108E-05 0.402E-02 1.04 1.0 T 5 -130.9417208 -0.545842E-05 0.522E-03 1.04 2.0 T 6 -130.9417213 -0.535656E-06 0.182E-03 1.04 5.7 T 7 -130.9417213 -0.149017E-07 0.153E-03 1.04 6.8 T 8 -130.9417214 -0.965684E-08 0.913E-04 1.04 11.4 T 9 -130.9417214 -0.103391E-07 0.501E-04 1.04 20.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -129.1850666 Eh change -0.4517264E-03 Eh gradient norm : 0.0069090 Eh/α predicted -0.3769079E-03 ( -16.56%) displ. norm : 0.4312255 α lambda -0.5569767E-03 maximum displ.: 0.1834070 α in ANC's #5, #4, #17, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -130.9447245 -0.130945E+03 0.911E-02 1.03 0.0 T 2 -130.9446944 0.301630E-04 0.139E-01 1.04 1.0 T 3 -130.9447434 -0.489913E-04 0.339E-02 1.03 1.0 T 4 -130.9447403 0.310785E-05 0.330E-02 1.03 1.0 T 5 -130.9447444 -0.412344E-05 0.450E-03 1.03 2.3 T 6 -130.9447448 -0.384821E-06 0.245E-03 1.03 4.3 T 7 -130.9447448 -0.226654E-07 0.181E-03 1.03 5.8 T 8 -130.9447448 -0.275010E-07 0.126E-03 1.03 8.3 T 9 -130.9447448 -0.182277E-07 0.915E-04 1.03 11.4 T 10 -130.9447448 -0.120519E-07 0.705E-04 1.03 14.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -129.1854584 Eh change -0.3917510E-03 Eh gradient norm : 0.0062766 Eh/α predicted -0.3302756E-03 ( -15.69%) displ. norm : 0.4556710 α lambda -0.4538191E-03 maximum displ.: 0.1909464 α in ANC's #4, #17, #11, ... * RMSD in coord.: 0.5542415 α energy gain -0.5382440E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9312009179996236E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010032 0.010054 0.010088 0.010209 0.010243 0.010422 0.010541 0.010732 0.010926 0.011093 0.011121 Highest eigenvalues 1.936379 1.966517 1.972017 2.025434 2.027624 2.030741 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -130.9432376 -0.130943E+03 0.792E-02 1.02 0.0 T 2 -130.9432325 0.510790E-05 0.773E-02 1.03 1.0 T 3 -130.9432497 -0.172682E-04 0.457E-02 1.02 1.0 T 4 -130.9432500 -0.325331E-06 0.211E-02 1.02 1.0 T 5 -130.9432547 -0.464749E-05 0.832E-03 1.02 1.3 T 6 -130.9432551 -0.443189E-06 0.236E-03 1.02 4.4 T 7 -130.9432552 -0.615406E-07 0.171E-03 1.02 6.1 T 8 -130.9432552 -0.295872E-07 0.120E-03 1.02 8.7 T 9 -130.9432552 -0.117745E-07 0.947E-04 1.02 11.0 T 10 -130.9432552 -0.111536E-07 0.606E-04 1.02 17.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1857846 Eh change -0.3262001E-03 Eh gradient norm : 0.0059533 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1226345 α lambda -0.2965971E-03 maximum displ.: 0.0452844 α in ANC's #24, #21, #30, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -130.9456489 -0.130946E+03 0.552E-02 1.02 0.0 T 2 -130.9456273 0.215855E-04 0.948E-02 1.02 1.0 T 3 -130.9456587 -0.313160E-04 0.165E-02 1.02 1.0 T 4 -130.9456581 0.553457E-06 0.201E-02 1.02 1.0 T 5 -130.9456589 -0.805942E-06 0.351E-03 1.02 3.0 T 6 -130.9456591 -0.138793E-06 0.156E-03 1.02 6.7 T 7 -130.9456591 -0.106957E-07 0.666E-04 1.02 15.7 T 8 -130.9456591 -0.259519E-08 0.349E-04 1.02 29.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -129.1859564 Eh change -0.1718344E-03 Eh gradient norm : 0.0029555 Eh/α predicted -0.1506040E-03 ( -12.36%) displ. norm : 0.1609172 α lambda -0.2120875E-03 maximum displ.: 0.0641016 α in ANC's #6, #12, #13, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -130.9478105 -0.130948E+03 0.470E-02 1.02 0.0 T 2 -130.9477989 0.116554E-04 0.713E-02 1.02 1.0 T 3 -130.9478213 -0.224337E-04 0.189E-02 1.02 1.0 T 4 -130.9478174 0.391996E-05 0.156E-02 1.02 1.0 T 5 -130.9478217 -0.433710E-05 0.621E-03 1.02 1.7 T 6 -130.9478220 -0.267626E-06 0.109E-03 1.02 9.6 T 7 -130.9478220 -0.244505E-07 0.805E-04 1.02 12.9 T 8 -130.9478220 -0.117529E-07 0.694E-04 1.02 15.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -129.1860834 Eh change -0.1270142E-03 Eh gradient norm : 0.0029175 Eh/α predicted -0.1087902E-03 ( -14.35%) displ. norm : 0.1985522 α lambda -0.1641431E-03 maximum displ.: 0.0887057 α in ANC's #12, #6, #13, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -130.9484675 -0.130948E+03 0.425E-02 1.02 0.0 T 2 -130.9484610 0.654573E-05 0.512E-02 1.02 1.0 T 3 -130.9484733 -0.122876E-04 0.212E-02 1.02 1.0 T 4 -130.9484725 0.782852E-06 0.185E-02 1.02 1.0 T 5 -130.9484741 -0.165202E-05 0.447E-03 1.02 2.3 T 6 -130.9484744 -0.260373E-06 0.961E-04 1.02 10.8 T 7 -130.9484744 -0.746303E-08 0.631E-04 1.02 16.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1861959 Eh change -0.1124729E-03 Eh gradient norm : 0.0038123 Eh/α predicted -0.8530712E-04 ( -24.15%) displ. norm : 0.2815830 α lambda -0.1969474E-03 maximum displ.: 0.1289399 α in ANC's #12, #6, #1, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -130.9479108 -0.130948E+03 0.559E-02 1.01 0.0 T 2 -130.9479011 0.973163E-05 0.700E-02 1.02 1.0 T 3 -130.9479155 -0.144283E-04 0.294E-02 1.02 1.0 T 4 -130.9479130 0.255531E-05 0.164E-02 1.01 1.0 T 5 -130.9479166 -0.363535E-05 0.360E-03 1.01 2.9 T 6 -130.9479169 -0.231915E-06 0.144E-03 1.02 7.3 T 7 -130.9479169 -0.101763E-07 0.759E-04 1.02 13.7 T 8 -130.9479169 -0.544830E-08 0.678E-04 1.02 15.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.036 sec * total energy : -129.1863453 Eh change -0.1494288E-03 Eh gradient norm : 0.0032562 Eh/α predicted -0.1062819E-03 ( -28.87%) displ. norm : 0.3469280 α lambda -0.1998964E-03 maximum displ.: 0.1612660 α in ANC's #6, #12, #1, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -130.9470927 -0.130947E+03 0.624E-02 1.01 0.0 T 2 -130.9470858 0.695936E-05 0.629E-02 1.02 1.0 T 3 -130.9470965 -0.107164E-04 0.396E-02 1.01 1.0 T 4 -130.9470943 0.216320E-05 0.176E-02 1.01 1.0 T 5 -130.9470995 -0.519338E-05 0.437E-03 1.01 2.4 T 6 -130.9470998 -0.328650E-06 0.129E-03 1.02 8.1 T 7 -130.9470998 -0.136061E-07 0.782E-04 1.01 13.3 T 8 -130.9470998 -0.832006E-08 0.649E-04 1.02 16.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.035 sec * total energy : -129.1865018 Eh change -0.1564159E-03 Eh gradient norm : 0.0030267 Eh/α predicted -0.1119788E-03 ( -28.41%) displ. norm : 0.3821853 α lambda -0.1925624E-03 maximum displ.: 0.1859102 α in ANC's #6, #12, #1, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -130.9469431 -0.130947E+03 0.676E-02 1.01 0.0 T 2 -130.9469359 0.714419E-05 0.666E-02 1.02 1.0 T 3 -130.9469465 -0.105793E-04 0.442E-02 1.02 1.0 T 4 -130.9469448 0.166021E-05 0.168E-02 1.01 1.0 T 5 -130.9469503 -0.547589E-05 0.406E-03 1.02 2.6 T 6 -130.9469506 -0.278350E-06 0.149E-03 1.02 7.0 T 7 -130.9469506 -0.243095E-07 0.717E-04 1.02 14.5 T 8 -130.9469506 -0.352728E-08 0.623E-04 1.02 16.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -129.1866511 Eh change -0.1493832E-03 Eh gradient norm : 0.0034310 Eh/α predicted -0.1103456E-03 ( -26.13%) displ. norm : 0.3474491 α lambda -0.1689068E-03 maximum displ.: 0.1782765 α in ANC's #6, #1, #12, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -130.9477251 -0.130948E+03 0.591E-02 1.02 0.0 T 2 -130.9477202 0.489770E-05 0.536E-02 1.02 1.0 T 3 -130.9477255 -0.534445E-05 0.413E-02 1.02 1.0 T 4 -130.9477265 -0.978760E-06 0.153E-02 1.02 1.0 T 5 -130.9477298 -0.323953E-05 0.259E-03 1.02 4.0 T 6 -130.9477300 -0.195870E-06 0.106E-03 1.02 9.8 T 7 -130.9477300 -0.203705E-07 0.643E-04 1.02 16.2 T 8 -130.9477300 -0.465124E-08 0.534E-04 1.02 19.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -129.1867849 Eh change -0.1337252E-03 Eh gradient norm : 0.0030591 Eh/α predicted -0.9464967E-04 ( -29.22%) displ. norm : 0.3547772 α lambda -0.1606218E-03 maximum displ.: 0.1892595 α in ANC's #6, #1, #12, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -130.9488079 -0.130949E+03 0.581E-02 1.02 0.0 T 2 -130.9488047 0.315802E-05 0.471E-02 1.03 1.0 T 3 -130.9488043 0.381511E-06 0.458E-02 1.02 1.0 T 4 -130.9488088 -0.451424E-05 0.133E-02 1.02 1.0 T 5 -130.9488109 -0.204738E-05 0.192E-03 1.02 5.4 T 6 -130.9488110 -0.141380E-06 0.843E-04 1.02 12.4 T 7 -130.9488110 -0.886024E-08 0.593E-04 1.02 17.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1869128 Eh change -0.1279774E-03 Eh gradient norm : 0.0025512 Eh/α predicted -0.9042226E-04 ( -29.35%) displ. norm : 0.3807362 α lambda -0.1425213E-03 maximum displ.: 0.2073827 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -130.9492089 -0.130949E+03 0.625E-02 1.02 0.0 T 2 -130.9492058 0.308175E-05 0.474E-02 1.03 1.0 T 3 -130.9492019 0.392523E-05 0.508E-02 1.03 1.0 T 4 -130.9492100 -0.812608E-05 0.147E-02 1.02 1.0 T 5 -130.9492116 -0.150789E-05 0.156E-03 1.02 6.7 T 6 -130.9492116 -0.877891E-07 0.770E-04 1.03 13.5 T 7 -130.9492116 -0.406831E-08 0.603E-04 1.02 17.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1870313 Eh change -0.1184882E-03 Eh gradient norm : 0.0025929 Eh/α predicted -0.8159107E-04 ( -31.14%) displ. norm : 0.4042384 α lambda -0.1431695E-03 maximum displ.: 0.2242652 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -130.9494354 -0.130949E+03 0.656E-02 1.02 0.0 T 2 -130.9494335 0.182285E-05 0.463E-02 1.03 1.0 T 3 -130.9494250 0.854107E-05 0.567E-02 1.02 1.0 T 4 -130.9494365 -0.115510E-04 0.131E-02 1.02 1.0 T 5 -130.9494375 -0.957289E-06 0.165E-03 1.02 6.3 T 6 -130.9494376 -0.573885E-07 0.715E-04 1.02 14.6 T 7 -130.9494376 -0.341402E-09 0.556E-04 1.02 18.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.035 sec * total energy : -129.1871509 Eh change -0.1195959E-03 Eh gradient norm : 0.0025423 Eh/α predicted -0.8328367E-04 ( -30.36%) displ. norm : 0.4028773 α lambda -0.1325518E-03 maximum displ.: 0.2262531 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -130.9496006 -0.130950E+03 0.649E-02 1.02 0.0 T 2 -130.9496000 0.624693E-06 0.430E-02 1.02 1.0 T 3 -130.9495899 0.101214E-04 0.562E-02 1.02 1.0 T 4 -130.9496019 -0.120302E-04 0.104E-02 1.02 1.0 T 5 -130.9496024 -0.503764E-06 0.193E-03 1.02 5.4 T 6 -130.9496025 -0.452046E-07 0.646E-04 1.02 16.1 T 7 -130.9496025 -0.425700E-09 0.691E-04 1.02 15.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.036 sec * total energy : -129.1872576 Eh change -0.1066888E-03 Eh gradient norm : 0.0024005 Eh/α predicted -0.7703590E-04 ( -27.79%) displ. norm : 0.3803208 α lambda -0.1091679E-03 maximum displ.: 0.2147355 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -130.9496784 -0.130950E+03 0.603E-02 1.02 0.0 T 2 -130.9496785 -0.103012E-06 0.379E-02 1.02 1.0 T 3 -130.9496697 0.874371E-05 0.502E-02 1.02 1.0 T 4 -130.9496795 -0.972154E-05 0.603E-03 1.02 1.7 T 5 -130.9496797 -0.266007E-06 0.227E-03 1.02 4.6 T 6 -130.9496798 -0.302734E-07 0.642E-04 1.02 16.2 T 7 -130.9496798 -0.184355E-08 0.633E-04 1.02 16.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1873450 Eh change -0.8740868E-04 Eh gradient norm : 0.0021453 Eh/α predicted -0.6248229E-04 ( -28.52%) displ. norm : 0.3510447 α lambda -0.9095085E-04 maximum displ.: 0.1989641 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -130.9496845 -0.130950E+03 0.549E-02 1.02 0.0 T 2 -130.9496843 0.153355E-06 0.355E-02 1.02 1.0 T 3 -130.9496773 0.698071E-05 0.464E-02 1.02 1.0 T 4 -130.9496854 -0.809456E-05 0.524E-03 1.02 2.0 T 5 -130.9496857 -0.246558E-06 0.212E-03 1.02 4.9 T 6 -130.9496857 -0.281111E-07 0.629E-04 1.02 16.6 T 7 -130.9496857 -0.188501E-08 0.500E-04 1.02 20.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.036 sec * total energy : -129.1874185 Eh change -0.7345370E-04 Eh gradient norm : 0.0018000 Eh/α predicted -0.5108306E-04 ( -30.46%) displ. norm : 0.4958445 α lambda -0.8421532E-04 maximum displ.: 0.2861949 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -130.9497716 -0.130950E+03 0.748E-02 1.02 0.0 T 2 -130.9497707 0.882594E-06 0.495E-02 1.02 1.0 T 3 -130.9497570 0.137222E-04 0.648E-02 1.02 1.0 T 4 -130.9497733 -0.163685E-04 0.902E-03 1.02 1.2 T 5 -130.9497740 -0.694511E-06 0.279E-03 1.02 3.7 T 6 -130.9497741 -0.575605E-07 0.101E-03 1.02 10.3 T 7 -130.9497741 -0.403173E-08 0.820E-04 1.02 12.7 T 8 -130.9497741 -0.152520E-07 0.575E-04 1.02 18.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -129.1875129 Eh change -0.9442567E-04 Eh gradient norm : 0.0017394 Eh/α predicted -0.4671059E-04 ( -50.53%) displ. norm : 0.3717119 α lambda -0.6105536E-04 maximum displ.: 0.2238957 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -130.9496140 -0.130950E+03 0.535E-02 1.02 0.0 T 2 -130.9496114 0.267941E-05 0.424E-02 1.02 1.0 T 3 -130.9496103 0.104432E-05 0.426E-02 1.02 1.0 T 4 -130.9496147 -0.440581E-05 0.123E-02 1.02 1.0 T 5 -130.9496161 -0.139551E-05 0.162E-03 1.02 6.4 T 6 -130.9496162 -0.486788E-07 0.877E-04 1.02 11.9 T 7 -130.9496162 -0.121673E-07 0.525E-04 1.02 19.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1875884 Eh change -0.7552327E-04 Eh gradient norm : 0.0017136 Eh/α predicted -0.3240553E-04 ( -57.09%) displ. norm : 0.4106880 α lambda -0.7869108E-04 maximum displ.: 0.2472586 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -130.9516658 -0.130952E+03 0.555E-02 1.02 0.0 T 2 -130.9516606 0.520210E-05 0.546E-02 1.03 1.0 T 3 -130.9516665 -0.597672E-05 0.369E-02 1.03 1.0 T 4 -130.9516670 -0.455048E-06 0.139E-02 1.03 1.0 T 5 -130.9516692 -0.219809E-05 0.229E-03 1.03 4.5 T 6 -130.9516693 -0.110875E-06 0.155E-03 1.03 6.7 T 7 -130.9516693 -0.202852E-07 0.112E-03 1.03 9.3 T 8 -130.9516694 -0.202057E-07 0.104E-03 1.03 10.1 T 9 -130.9516694 -0.142752E-07 0.627E-04 1.03 16.6 T 10 -130.9516694 -0.116518E-07 0.381E-04 1.03 27.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1876610 Eh change -0.7255920E-04 Eh gradient norm : 0.0028843 Eh/α predicted -0.4229785E-04 ( -41.71%) displ. norm : 0.3392823 α lambda -0.9038354E-04 maximum displ.: 0.2083892 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -130.9498435 -0.130950E+03 0.525E-02 1.03 0.0 T 2 -130.9498384 0.510154E-05 0.532E-02 1.04 1.0 T 3 -130.9498452 -0.678126E-05 0.339E-02 1.03 1.0 T 4 -130.9498444 0.799259E-06 0.137E-02 1.03 1.0 T 5 -130.9498475 -0.310462E-05 0.306E-03 1.03 3.4 T 6 -130.9498476 -0.139145E-06 0.205E-03 1.03 5.1 T 7 -130.9498477 -0.489466E-07 0.160E-03 1.03 6.5 T 8 -130.9498477 -0.648734E-07 0.148E-03 1.03 7.0 T 9 -130.9498478 -0.355596E-07 0.802E-04 1.03 13.0 T 10 -130.9498478 -0.198758E-07 0.410E-04 1.03 25.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -129.1877123 Eh change -0.5134177E-04 Eh gradient norm : 0.0020349 Eh/α predicted -0.5039709E-04 ( -1.84%) displ. norm : 0.1053958 α lambda -0.3490331E-04 maximum displ.: 0.0663357 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -130.9498596 -0.130950E+03 0.148E-02 1.03 0.0 T 2 -130.9498588 0.749812E-06 0.196E-02 1.03 1.0 T 3 -130.9498599 -0.107246E-05 0.749E-03 1.03 1.4 T 4 -130.9498598 0.677485E-07 0.356E-03 1.03 2.9 T 5 -130.9498600 -0.150046E-06 0.905E-04 1.03 11.5 T 6 -130.9498600 -0.846927E-08 0.559E-04 1.04 18.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1877410 Eh change -0.2863948E-04 Eh gradient norm : 0.0018613 Eh/α predicted -0.1764703E-04 ( -38.38%) displ. norm : 0.3218923 α lambda -0.7567318E-04 maximum displ.: 0.1864326 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -130.9514828 -0.130951E+03 0.474E-02 1.04 0.0 T 2 -130.9514752 0.757460E-05 0.673E-02 1.04 1.0 T 3 -130.9514864 -0.112148E-04 0.218E-02 1.04 1.0 T 4 -130.9514861 0.344159E-06 0.973E-03 1.04 1.1 T 5 -130.9514870 -0.954374E-06 0.359E-03 1.04 2.9 T 6 -130.9514871 -0.803659E-07 0.147E-03 1.04 7.1 T 7 -130.9514871 -0.108516E-07 0.108E-03 1.04 9.7 T 8 -130.9514871 -0.986745E-08 0.701E-04 1.04 14.9 T 9 -130.9514871 -0.723935E-08 0.589E-04 1.04 17.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.036 sec * total energy : -129.1878144 Eh change -0.7341247E-04 Eh gradient norm : 0.0021711 Eh/α predicted -0.3958093E-04 ( -46.08%) displ. norm : 0.1761891 α lambda -0.3907506E-04 maximum displ.: 0.1081334 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -130.9510494 -0.130951E+03 0.258E-02 1.05 0.0 T 2 -130.9510480 0.142467E-05 0.318E-02 1.05 1.0 T 3 -130.9510501 -0.213111E-05 0.135E-02 1.05 1.0 T 4 -130.9510500 0.115806E-06 0.746E-03 1.05 1.4 T 5 -130.9510504 -0.361770E-06 0.147E-03 1.05 7.1 T 6 -130.9510504 -0.199326E-07 0.832E-04 1.05 12.5 T 7 -130.9510504 -0.574281E-08 0.574E-04 1.05 18.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.035 sec * total energy : -129.1878460 Eh change -0.3162433E-04 Eh gradient norm : 0.0017912 Eh/α predicted -0.2014525E-04 ( -36.30%) displ. norm : 0.2951591 α lambda -0.4478026E-04 maximum displ.: 0.1708288 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -130.9501167 -0.130950E+03 0.383E-02 1.05 0.0 T 2 -130.9501145 0.222813E-05 0.420E-02 1.05 1.0 T 3 -130.9501175 -0.301694E-05 0.226E-02 1.05 1.0 T 4 -130.9501179 -0.433759E-06 0.671E-03 1.05 1.6 T 5 -130.9501183 -0.344914E-06 0.182E-03 1.05 5.7 T 6 -130.9501183 -0.215738E-07 0.123E-03 1.05 8.5 T 7 -130.9501183 -0.145365E-07 0.803E-04 1.05 13.0 T 8 -130.9501183 -0.782219E-08 0.495E-04 1.05 21.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -129.1878940 Eh change -0.4801156E-04 Eh gradient norm : 0.0013550 Eh/α predicted -0.2326042E-04 ( -51.55%) displ. norm : 0.2487339 α lambda -0.3506281E-04 maximum displ.: 0.1372078 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -130.9500161 -0.130950E+03 0.280E-02 1.05 0.0 T 2 -130.9500158 0.292307E-06 0.240E-02 1.05 1.0 T 3 -130.9500160 -0.234478E-06 0.208E-02 1.05 1.0 T 4 -130.9500167 -0.660576E-06 0.383E-03 1.05 2.7 T 5 -130.9500169 -0.223919E-06 0.162E-03 1.05 6.4 T 6 -130.9500169 -0.217990E-07 0.546E-04 1.05 19.1 T 7 -130.9500169 0.132289E-08 0.536E-04 1.05 19.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1879338 Eh change -0.3982368E-04 Eh gradient norm : 0.0015678 Eh/α predicted -0.1801582E-04 ( -54.76%) displ. norm : 0.3430907 α lambda -0.4947703E-04 maximum displ.: 0.1905591 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -130.9491894 -0.130949E+03 0.385E-02 1.05 0.0 T 2 -130.9491901 -0.709647E-06 0.274E-02 1.05 1.0 T 3 -130.9491883 0.177414E-05 0.301E-02 1.05 1.0 T 4 -130.9491909 -0.258867E-05 0.648E-03 1.05 1.6 T 5 -130.9491916 -0.714224E-06 0.355E-03 1.05 2.9 T 6 -130.9491916 -0.497293E-07 0.795E-04 1.05 13.1 T 7 -130.9491916 -0.174211E-08 0.568E-04 1.05 18.4 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1879859 Eh change -0.5204551E-04 Eh gradient norm : 0.0022420 Eh/α predicted -0.2603721E-04 ( -49.97%) displ. norm : 0.2695419 α lambda -0.5348905E-04 maximum displ.: 0.1502060 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -130.9494076 -0.130949E+03 0.295E-02 1.05 0.0 T 2 -130.9494078 -0.158438E-06 0.222E-02 1.05 1.0 T 3 -130.9494072 0.523246E-06 0.224E-02 1.05 1.0 T 4 -130.9494085 -0.126697E-05 0.563E-03 1.05 1.9 T 5 -130.9494089 -0.411739E-06 0.265E-03 1.05 3.9 T 6 -130.9494089 -0.362552E-07 0.554E-04 1.05 18.8 T 7 -130.9494089 -0.935813E-09 0.460E-04 1.05 22.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1880300 Eh change -0.4414286E-04 Eh gradient norm : 0.0021594 Eh/α predicted -0.2869251E-04 ( -35.00%) displ. norm : 0.4269178 α lambda -0.7930738E-04 maximum displ.: 0.2384868 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -130.9493702 -0.130949E+03 0.461E-02 1.05 0.0 T 2 -130.9493713 -0.110673E-05 0.327E-02 1.05 1.0 T 3 -130.9493691 0.219324E-05 0.346E-02 1.05 1.0 T 4 -130.9493726 -0.346655E-05 0.718E-03 1.05 1.5 T 5 -130.9493736 -0.102741E-05 0.525E-03 1.05 2.0 T 6 -130.9493737 -0.118929E-06 0.795E-04 1.05 13.1 T 7 -130.9493737 0.194927E-08 0.522E-04 1.05 20.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1880934 Eh change -0.6333172E-04 Eh gradient norm : 0.0020379 Eh/α predicted -0.4688234E-04 ( -25.97%) displ. norm : 0.4497542 α lambda -0.7207209E-04 maximum displ.: 0.2556274 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -130.9493354 -0.130949E+03 0.484E-02 1.04 0.0 T 2 -130.9493360 -0.580751E-06 0.361E-02 1.05 1.0 T 3 -130.9493347 0.129422E-05 0.354E-02 1.05 1.0 T 4 -130.9493380 -0.335134E-05 0.763E-03 1.05 1.4 T 5 -130.9493392 -0.115286E-05 0.568E-03 1.05 1.8 T 6 -130.9493393 -0.117895E-06 0.690E-04 1.05 15.1 T 7 -130.9493393 0.773895E-09 0.527E-04 1.05 19.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1881506 Eh change -0.5727411E-04 Eh gradient norm : 0.0017145 Eh/α predicted -0.4332907E-04 ( -24.35%) displ. norm : 0.5986352 α lambda -0.5965855E-04 maximum displ.: 0.3457949 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -130.9499782 -0.130950E+03 0.653E-02 1.04 0.0 T 2 -130.9499776 0.607136E-06 0.532E-02 1.04 1.0 T 3 -130.9499794 -0.182574E-05 0.444E-02 1.04 1.0 T 4 -130.9499835 -0.408858E-05 0.841E-03 1.04 1.2 T 5 -130.9499853 -0.181962E-05 0.775E-03 1.04 1.3 T 6 -130.9499856 -0.242654E-06 0.990E-04 1.04 10.5 T 7 -130.9499856 -0.119036E-08 0.744E-04 1.04 14.0 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.037 sec * total energy : -129.1882104 Eh change -0.5972425E-04 Eh gradient norm : 0.0016664 Eh/α predicted -0.3458178E-04 ( -42.10%) displ. norm : 0.2989460 α lambda -0.3024395E-04 maximum displ.: 0.1770295 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -130.9506301 -0.130951E+03 0.346E-02 1.04 0.0 T 2 -130.9506293 0.826727E-06 0.299E-02 1.04 1.0 T 3 -130.9506304 -0.112482E-05 0.226E-02 1.04 1.0 T 4 -130.9506313 -0.882333E-06 0.655E-03 1.04 1.6 T 5 -130.9506318 -0.474917E-06 0.318E-03 1.04 3.3 T 6 -130.9506318 -0.488541E-07 0.478E-04 1.04 21.8 T 7 -130.9506318 -0.112428E-08 0.481E-04 1.04 21.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1882449 Eh change -0.3454540E-04 Eh gradient norm : 0.0020389 Eh/α predicted -0.1572502E-04 ( -54.48%) displ. norm : 0.2081504 α lambda -0.4435401E-04 maximum displ.: 0.1197701 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -130.9518388 -0.130952E+03 0.276E-02 1.04 0.0 T 2 -130.9518378 0.984130E-06 0.264E-02 1.04 1.0 T 3 -130.9518392 -0.137762E-05 0.169E-02 1.04 1.0 T 4 -130.9518396 -0.400650E-06 0.448E-03 1.04 2.3 T 5 -130.9518397 -0.186723E-06 0.205E-03 1.04 5.1 T 6 -130.9518398 -0.234260E-07 0.454E-04 1.04 22.9 T 7 -130.9518398 -0.151303E-08 0.454E-04 1.04 22.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.036 sec * total energy : -129.1882796 Eh change -0.3469829E-04 Eh gradient norm : 0.0015630 Eh/α predicted -0.2313924E-04 ( -33.31%) displ. norm : 0.4381128 α lambda -0.5185427E-04 maximum displ.: 0.2494998 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.7893295 α energy gain -0.2821211E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9330416621591991E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010063 0.010096 0.010239 0.010375 0.010533 0.010564 0.010763 0.010933 0.011157 0.011306 Highest eigenvalues 1.937795 1.966549 1.972814 2.028027 2.030831 2.031952 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -130.9508352 -0.130951E+03 0.617E-02 1.04 0.0 T 2 -130.9508302 0.507221E-05 0.578E-02 1.04 1.0 T 3 -130.9508364 -0.621457E-05 0.383E-02 1.04 1.0 T 4 -130.9508386 -0.218194E-05 0.113E-02 1.04 1.0 T 5 -130.9508397 -0.113002E-05 0.397E-03 1.04 2.6 T 6 -130.9508398 -0.118853E-06 0.863E-04 1.04 12.1 T 7 -130.9508398 -0.708613E-08 0.765E-04 1.04 13.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1883290 Eh change -0.4938720E-04 Eh gradient norm : 0.0015399 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0482229 α lambda -0.1941244E-04 maximum displ.: 0.0181536 α in ANC's #8, #20, #5, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -130.9510374 -0.130951E+03 0.115E-02 1.04 0.0 T 2 -130.9510371 0.383219E-06 0.154E-02 1.04 1.0 T 3 -130.9510377 -0.618710E-06 0.539E-03 1.04 1.9 T 4 -130.9510376 0.508129E-07 0.509E-03 1.04 2.0 T 5 -130.9510377 -0.863900E-07 0.769E-04 1.04 13.6 T 6 -130.9510377 -0.739840E-08 0.350E-04 1.04 29.8 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.036 sec * total energy : -129.1883501 Eh change -0.2110483E-04 Eh gradient norm : 0.0006836 Eh/α predicted -0.9727532E-05 ( -53.91%) displ. norm : 0.1086999 α lambda -0.2437330E-04 maximum displ.: 0.0457635 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -130.9509623 -0.130951E+03 0.192E-02 1.04 0.0 T 2 -130.9509614 0.956164E-06 0.255E-02 1.04 1.0 T 3 -130.9509629 -0.156459E-05 0.933E-03 1.04 1.1 T 4 -130.9509628 0.102969E-06 0.458E-03 1.04 2.3 T 5 -130.9509630 -0.202487E-06 0.171E-03 1.04 6.1 T 6 -130.9509630 -0.205554E-07 0.469E-04 1.04 22.2 T 7 -130.9509630 -0.125959E-08 0.405E-04 1.04 25.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1883728 Eh change -0.2274153E-04 Eh gradient norm : 0.0011326 Eh/α predicted -0.1225175E-04 ( -46.13%) displ. norm : 0.1413380 α lambda -0.2366918E-04 maximum displ.: 0.0615376 α in ANC's #8, #5, #1, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -130.9507143 -0.130951E+03 0.270E-02 1.05 0.0 T 2 -130.9507125 0.177612E-05 0.336E-02 1.04 1.0 T 3 -130.9507179 -0.531824E-05 0.125E-02 1.04 1.0 T 4 -130.9507173 0.588642E-06 0.111E-02 1.05 1.0 T 5 -130.9507180 -0.785371E-06 0.378E-03 1.04 2.8 T 6 -130.9507182 -0.155381E-06 0.107E-03 1.04 9.8 T 7 -130.9507182 -0.684102E-08 0.459E-04 1.04 22.7 T 8 -130.9507182 -0.723333E-10 0.280E-04 1.04 37.3 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -129.1883766 Eh change -0.3719007E-05 Eh gradient norm : 0.0019021 Eh/α predicted -0.1193991E-04 ( 221.05%) displ. norm : 0.0544751 α lambda -0.2382231E-04 maximum displ.: 0.0236329 α in ANC's #8, #1, #27, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -130.9508227 -0.130951E+03 0.173E-02 1.04 0.0 T 2 -130.9508206 0.209229E-05 0.284E-02 1.05 1.0 T 3 -130.9508247 -0.402079E-05 0.604E-03 1.04 1.7 T 4 -130.9508245 0.186940E-06 0.573E-03 1.04 1.8 T 5 -130.9508247 -0.255238E-06 0.199E-03 1.04 5.2 T 6 -130.9508248 -0.514771E-07 0.658E-04 1.04 15.8 T 7 -130.9508248 -0.402270E-08 0.253E-04 1.04 41.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1883997 Eh change -0.2316247E-04 Eh gradient norm : 0.0009132 Eh/α predicted -0.1192863E-04 ( -48.50%) displ. norm : 0.0830718 α lambda -0.1467886E-04 maximum displ.: 0.0369546 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -130.9509713 -0.130951E+03 0.159E-02 1.04 0.0 T 2 -130.9509704 0.965244E-06 0.207E-02 1.05 1.0 T 3 -130.9509719 -0.148146E-05 0.772E-03 1.05 1.3 T 4 -130.9509717 0.120671E-06 0.548E-03 1.04 1.9 T 5 -130.9509719 -0.187788E-06 0.105E-03 1.05 9.9 T 6 -130.9509719 -0.176297E-07 0.344E-04 1.05 30.3 T 7 -130.9509719 -0.773440E-09 0.234E-04 1.05 44.6 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884163 Eh change -0.1658151E-04 Eh gradient norm : 0.0006478 Eh/α predicted -0.7362254E-05 ( -55.60%) displ. norm : 0.1786363 α lambda -0.1991154E-04 maximum displ.: 0.0803239 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -130.9508371 -0.130951E+03 0.296E-02 1.05 0.0 T 2 -130.9508351 0.202521E-05 0.329E-02 1.05 1.0 T 3 -130.9508378 -0.267050E-05 0.165E-02 1.05 1.0 T 4 -130.9508378 -0.853174E-07 0.772E-03 1.05 1.4 T 5 -130.9508382 -0.337563E-06 0.105E-03 1.05 9.9 T 6 -130.9508382 -0.177027E-07 0.526E-04 1.05 19.8 T 7 -130.9508382 -0.155703E-08 0.373E-04 1.05 28.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884380 Eh change -0.2172572E-04 Eh gradient norm : 0.0009893 Eh/α predicted -0.1009781E-04 ( -53.52%) displ. norm : 0.2285514 α lambda -0.1881758E-04 maximum displ.: 0.1017458 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -130.9506535 -0.130951E+03 0.394E-02 1.05 0.0 T 2 -130.9506495 0.406660E-05 0.490E-02 1.05 1.0 T 3 -130.9506548 -0.533860E-05 0.203E-02 1.05 1.0 T 4 -130.9506548 0.287029E-07 0.101E-02 1.05 1.0 T 5 -130.9506553 -0.493734E-06 0.962E-04 1.05 10.8 T 6 -130.9506553 -0.892803E-08 0.977E-04 1.05 10.7 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884545 Eh change -0.1644370E-04 Eh gradient norm : 0.0011366 Eh/α predicted -0.9627986E-05 ( -41.45%) displ. norm : 0.1727620 α lambda -0.1350331E-04 maximum displ.: 0.0790125 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -130.9507777 -0.130951E+03 0.264E-02 1.05 0.0 T 2 -130.9507768 0.937678E-06 0.247E-02 1.05 1.0 T 3 -130.9507784 -0.156537E-05 0.164E-02 1.05 1.0 T 4 -130.9507787 -0.382016E-06 0.495E-03 1.05 2.1 T 5 -130.9507790 -0.277998E-06 0.219E-03 1.05 4.8 T 6 -130.9507790 -0.255176E-07 0.384E-04 1.05 27.2 T 7 -130.9507790 -0.244768E-09 0.414E-04 1.05 25.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884646 Eh change -0.1015510E-04 Eh gradient norm : 0.0007804 Eh/α predicted -0.6843161E-05 ( -32.61%) displ. norm : 0.0531894 α lambda -0.5856381E-05 maximum displ.: 0.0289758 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -130.9510927 -0.130951E+03 0.913E-03 1.05 0.0 T 2 -130.9510924 0.231936E-06 0.118E-02 1.05 1.0 T 3 -130.9510928 -0.336082E-06 0.456E-03 1.05 2.3 T 4 -130.9510927 0.300972E-07 0.260E-03 1.05 4.0 T 5 -130.9510928 -0.523130E-07 0.459E-04 1.05 22.7 T 6 -130.9510928 -0.244111E-08 0.221E-04 1.05 47.3 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884715 Eh change -0.6886649E-05 Eh gradient norm : 0.0003933 Eh/α predicted -0.2933903E-05 ( -57.40%) displ. norm : 0.0882668 α lambda -0.8749260E-05 maximum displ.: 0.0483633 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -130.9512757 -0.130951E+03 0.145E-02 1.05 0.0 T 2 -130.9512753 0.396904E-06 0.152E-02 1.05 1.0 T 3 -130.9512759 -0.623618E-06 0.836E-03 1.05 1.2 T 4 -130.9512759 -0.318964E-07 0.363E-03 1.05 2.9 T 5 -130.9512760 -0.919594E-07 0.110E-03 1.05 9.5 T 6 -130.9512760 -0.718390E-08 0.490E-04 1.05 21.3 T 7 -130.9512760 -0.220518E-08 0.252E-04 1.05 41.4 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884810 Eh change -0.9529395E-05 Eh gradient norm : 0.0006553 Eh/α predicted -0.4393935E-05 ( -53.89%) displ. norm : 0.1041277 α lambda -0.7297184E-05 maximum displ.: 0.0585871 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -130.9511827 -0.130951E+03 0.170E-02 1.04 0.0 T 2 -130.9511821 0.568565E-06 0.186E-02 1.04 1.0 T 3 -130.9511830 -0.829141E-06 0.912E-03 1.04 1.1 T 4 -130.9511830 -0.419802E-07 0.325E-03 1.04 3.2 T 5 -130.9511831 -0.745691E-07 0.106E-03 1.04 9.8 T 6 -130.9511831 -0.829604E-08 0.313E-04 1.04 33.3 T 7 -130.9511831 -0.978702E-09 0.275E-04 1.04 37.9 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884894 Eh change -0.8391837E-05 Eh gradient norm : 0.0008437 Eh/α predicted -0.3667564E-05 ( -56.30%) displ. norm : 0.1236811 α lambda -0.8021939E-05 maximum displ.: 0.0707792 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -130.9511357 -0.130951E+03 0.198E-02 1.04 0.0 T 2 -130.9511346 0.100932E-05 0.214E-02 1.04 1.0 T 3 -130.9511361 -0.143998E-05 0.107E-02 1.04 1.0 T 4 -130.9511362 -0.150030E-06 0.198E-03 1.04 5.3 T 5 -130.9511363 -0.776594E-07 0.125E-03 1.04 8.4 T 6 -130.9511363 -0.745089E-08 0.344E-04 1.04 30.3 T 7 -130.9511363 -0.497010E-09 0.284E-04 1.04 36.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -129.1884987 Eh change -0.9306828E-05 Eh gradient norm : 0.0006684 Eh/α predicted -0.4040290E-05 ( -56.59%) displ. norm : 0.1305070 α lambda -0.7774828E-05 maximum displ.: 0.0777979 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -130.9510561 -0.130951E+03 0.200E-02 1.04 0.0 T 2 -130.9510555 0.631661E-06 0.200E-02 1.04 1.0 T 3 -130.9510564 -0.885699E-06 0.117E-02 1.04 1.0 T 4 -130.9510565 -0.136675E-06 0.314E-03 1.04 3.3 T 5 -130.9510566 -0.101566E-06 0.136E-03 1.04 7.6 T 6 -130.9510567 -0.113153E-07 0.250E-04 1.04 41.8 T 7 -130.9510567 -0.651681E-09 0.236E-04 1.04 44.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.036 sec * total energy : -129.1885076 Eh change -0.8909674E-05 Eh gradient norm : 0.0003744 Eh/α predicted -0.3919586E-05 ( -56.01%) displ. norm : 0.1143922 α lambda -0.6175093E-05 maximum displ.: 0.0715285 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -130.9509726 -0.130951E+03 0.160E-02 1.04 0.0 T 2 -130.9509721 0.523969E-06 0.166E-02 1.04 1.0 T 3 -130.9509728 -0.710870E-06 0.930E-03 1.04 1.1 T 4 -130.9509729 -0.708115E-07 0.359E-03 1.04 2.9 T 5 -130.9509730 -0.898000E-07 0.886E-04 1.04 11.8 T 6 -130.9509730 -0.826313E-08 0.288E-04 1.04 36.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.035 sec * total energy : -129.1885152 Eh change -0.7562096E-05 Eh gradient norm : 0.0004264 Eh/α predicted -0.3107454E-05 ( -58.91%) displ. norm : 0.1071438 α lambda -0.6162808E-05 maximum displ.: 0.0684616 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -130.9510371 -0.130951E+03 0.141E-02 1.04 0.0 T 2 -130.9510366 0.455479E-06 0.165E-02 1.04 1.0 T 3 -130.9510372 -0.634503E-06 0.765E-03 1.04 1.4 T 4 -130.9510372 0.217397E-07 0.399E-03 1.04 2.6 T 5 -130.9510373 -0.952940E-07 0.652E-04 1.04 16.0 T 6 -130.9510373 -0.667410E-08 0.233E-04 1.04 44.7 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.035 sec * total energy : -129.1885230 Eh change -0.7808533E-05 Eh gradient norm : 0.0004955 Eh/α predicted -0.3101977E-05 ( -60.27%) displ. norm : 0.1183078 α lambda -0.6877000E-05 maximum displ.: 0.0764278 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -130.9510437 -0.130951E+03 0.150E-02 1.04 0.0 T 2 -130.9510431 0.554012E-06 0.181E-02 1.04 1.0 T 3 -130.9510439 -0.750282E-06 0.800E-03 1.04 1.3 T 4 -130.9510438 0.236511E-07 0.418E-03 1.04 2.5 T 5 -130.9510439 -0.101720E-06 0.636E-04 1.04 16.4 T 6 -130.9510439 -0.518813E-08 0.264E-04 1.04 39.5 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -129.1885318 Eh change -0.8771299E-05 Eh gradient norm : 0.0004659 Eh/α predicted -0.3464902E-05 ( -60.50%) displ. norm : 0.1325729 α lambda -0.7283516E-05 maximum displ.: 0.0866625 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -130.9510134 -0.130951E+03 0.169E-02 1.04 0.0 T 2 -130.9510127 0.741762E-06 0.207E-02 1.04 1.0 T 3 -130.9510137 -0.993356E-06 0.877E-03 1.04 1.2 T 4 -130.9510137 0.312441E-07 0.485E-03 1.04 2.2 T 5 -130.9510138 -0.121718E-06 0.662E-04 1.04 15.7 T 6 -130.9510138 -0.458925E-08 0.263E-04 1.04 39.7 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.036 sec * total energy : -129.1885414 Eh change -0.9568037E-05 Eh gradient norm : 0.0003753 Eh/α predicted -0.3674651E-05 ( -61.59%) displ. norm : 0.1485279 α lambda -0.7954581E-05 maximum displ.: 0.0983808 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -130.9510225 -0.130951E+03 0.190E-02 1.04 0.0 T 2 -130.9510217 0.786116E-06 0.214E-02 1.04 1.0 T 3 -130.9510228 -0.102254E-05 0.105E-02 1.04 1.0 T 4 -130.9510228 -0.160605E-07 0.528E-03 1.04 2.0 T 5 -130.9510229 -0.132227E-06 0.667E-04 1.04 15.6 T 6 -130.9510229 -0.429449E-08 0.276E-04 1.04 37.8 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1885519 Eh change -0.1052653E-04 Eh gradient norm : 0.0003662 Eh/α predicted -0.4021263E-05 ( -61.80%) displ. norm : 0.1618802 α lambda -0.8413745E-05 maximum displ.: 0.1083148 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -130.9509523 -0.130951E+03 0.213E-02 1.04 0.0 T 2 -130.9509514 0.901025E-06 0.230E-02 1.04 1.0 T 3 -130.9509525 -0.115141E-05 0.120E-02 1.04 1.0 T 4 -130.9509526 -0.732073E-07 0.570E-03 1.04 1.8 T 5 -130.9509527 -0.137153E-06 0.692E-04 1.04 15.1 T 6 -130.9509527 -0.504576E-08 0.341E-04 1.04 30.5 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1885629 Eh change -0.1101251E-04 Eh gradient norm : 0.0003982 Eh/α predicted -0.4256951E-05 ( -61.34%) displ. norm : 0.1566242 α lambda -0.7777798E-05 maximum displ.: 0.1057361 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -130.9509413 -0.130951E+03 0.209E-02 1.04 0.0 T 2 -130.9509405 0.788999E-06 0.214E-02 1.04 1.0 T 3 -130.9509414 -0.950933E-06 0.121E-02 1.04 1.0 T 4 -130.9509416 -0.158531E-06 0.466E-03 1.04 2.2 T 5 -130.9509417 -0.875850E-07 0.645E-04 1.04 16.2 T 6 -130.9509417 -0.398634E-08 0.334E-04 1.04 31.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.035 sec * total energy : -129.1885731 Eh change -0.1020284E-04 Eh gradient norm : 0.0004100 Eh/α predicted -0.3935376E-05 ( -61.43%) displ. norm : 0.1441813 α lambda -0.6957378E-05 maximum displ.: 0.0985164 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -130.9509494 -0.130951E+03 0.189E-02 1.03 0.0 T 2 -130.9509488 0.606633E-06 0.188E-02 1.04 1.0 T 3 -130.9509495 -0.703839E-06 0.114E-02 1.04 1.0 T 4 -130.9509497 -0.161878E-06 0.427E-03 1.04 2.4 T 5 -130.9509498 -0.711536E-07 0.609E-04 1.04 17.1 T 6 -130.9509498 -0.414798E-08 0.320E-04 1.04 32.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.035 sec * total energy : -129.1885823 Eh change -0.9174031E-05 Eh gradient norm : 0.0003488 Eh/α predicted -0.3513239E-05 ( -61.70%) displ. norm : 0.1279990 α lambda -0.6033333E-05 maximum displ.: 0.0884505 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -130.9509552 -0.130951E+03 0.167E-02 1.03 0.0 T 2 -130.9509548 0.445756E-06 0.163E-02 1.03 1.0 T 3 -130.9509553 -0.487524E-06 0.103E-02 1.03 1.0 T 4 -130.9509554 -0.151917E-06 0.358E-03 1.03 2.9 T 5 -130.9509555 -0.530628E-07 0.548E-04 1.03 19.0 T 6 -130.9509555 -0.325690E-08 0.255E-04 1.03 40.8 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.036 sec * total energy : -129.1885904 Eh change -0.8099394E-05 Eh gradient norm : 0.0002798 Eh/α predicted -0.3040999E-05 ( -62.45%) displ. norm : 0.1165797 α lambda -0.5476647E-05 maximum displ.: 0.0816137 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -130.9510334 -0.130951E+03 0.149E-02 1.03 0.0 T 2 -130.9510331 0.317991E-06 0.142E-02 1.03 1.0 T 3 -130.9510334 -0.338976E-06 0.952E-03 1.03 1.1 T 4 -130.9510335 -0.122494E-06 0.322E-03 1.03 3.2 T 5 -130.9510336 -0.537676E-07 0.562E-04 1.03 18.5 T 6 -130.9510336 -0.405626E-08 0.219E-04 1.03 47.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1885978 Eh change -0.7430415E-05 Eh gradient norm : 0.0002300 Eh/α predicted -0.2759324E-05 ( -62.86%) displ. norm : 0.1054080 α lambda -0.4971005E-05 maximum displ.: 0.0747875 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -130.9510613 -0.130951E+03 0.135E-02 1.03 0.0 T 2 -130.9510610 0.284006E-06 0.136E-02 1.03 1.0 T 3 -130.9510613 -0.331581E-06 0.848E-03 1.03 1.2 T 4 -130.9510614 -0.665818E-07 0.307E-03 1.03 3.4 T 5 -130.9510614 -0.547030E-07 0.504E-04 1.03 20.7 T 6 -130.9510614 -0.362547E-08 0.209E-04 1.03 49.9 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886045 Eh change -0.6677392E-05 Eh gradient norm : 0.0002527 Eh/α predicted -0.2500308E-05 ( -62.56%) displ. norm : 0.0926560 α lambda -0.4395833E-05 maximum displ.: 0.0664683 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -130.9510999 -0.130951E+03 0.120E-02 1.03 0.0 T 2 -130.9510997 0.211655E-06 0.120E-02 1.03 1.0 T 3 -130.9510999 -0.241600E-06 0.757E-03 1.03 1.4 T 4 -130.9511000 -0.483207E-07 0.268E-03 1.03 3.9 T 5 -130.9511000 -0.443101E-07 0.411E-04 1.03 25.4 T 6 -130.9511000 -0.264791E-08 0.197E-04 1.03 52.9 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886104 Eh change -0.5915819E-05 Eh gradient norm : 0.0002438 Eh/α predicted -0.2210255E-05 ( -62.64%) displ. norm : 0.0875841 α lambda -0.4164707E-05 maximum displ.: 0.0631691 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -130.9511491 -0.130951E+03 0.118E-02 1.03 0.0 T 2 -130.9511489 0.225567E-06 0.125E-02 1.03 1.0 T 3 -130.9511491 -0.261478E-06 0.722E-03 1.03 1.4 T 4 -130.9511492 -0.396529E-07 0.240E-03 1.03 4.3 T 5 -130.9511492 -0.347364E-07 0.310E-04 1.03 33.6 T 6 -130.9511492 -0.178304E-08 0.178E-04 1.03 58.4 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886161 Eh change -0.5666199E-05 Eh gradient norm : 0.0002245 Eh/α predicted -0.2094050E-05 ( -63.04%) displ. norm : 0.0861096 α lambda -0.4102199E-05 maximum displ.: 0.0621333 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -130.9511483 -0.130951E+03 0.121E-02 1.03 0.0 T 2 -130.9511481 0.245658E-06 0.130E-02 1.03 1.0 T 3 -130.9511483 -0.271633E-06 0.738E-03 1.03 1.4 T 4 -130.9511484 -0.541906E-07 0.208E-03 1.03 5.0 T 5 -130.9511484 -0.219434E-07 0.242E-04 1.03 43.1 T 6 -130.9511484 -0.753516E-09 0.201E-04 1.03 51.9 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.034 sec * total energy : -129.1886217 Eh change -0.5634861E-05 Eh gradient norm : 0.0002059 Eh/α predicted -0.2061812E-05 ( -63.41%) displ. norm : 0.0922014 α lambda -0.4315590E-05 maximum displ.: 0.0662937 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -130.9511793 -0.130951E+03 0.133E-02 1.03 0.0 T 2 -130.9511790 0.297615E-06 0.143E-02 1.03 1.0 T 3 -130.9511794 -0.323434E-06 0.808E-03 1.03 1.3 T 4 -130.9511794 -0.693630E-07 0.198E-03 1.03 5.3 T 5 -130.9511794 -0.209084E-07 0.277E-04 1.03 37.6 T 6 -130.9511794 -0.843187E-09 0.198E-04 1.03 52.5 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886276 Eh change -0.5933356E-05 Eh gradient norm : 0.0001819 Eh/α predicted -0.2169659E-05 ( -63.43%) displ. norm : 0.1024652 α lambda -0.4589466E-05 maximum displ.: 0.0734884 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -130.9511837 -0.130951E+03 0.150E-02 1.03 0.0 T 2 -130.9511833 0.406785E-06 0.165E-02 1.03 1.0 T 3 -130.9511838 -0.452654E-06 0.905E-03 1.03 1.2 T 4 -130.9511839 -0.827089E-07 0.192E-03 1.03 5.4 T 5 -130.9511839 -0.289437E-07 0.401E-04 1.03 26.0 T 6 -130.9511839 -0.119286E-08 0.197E-04 1.03 53.1 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886339 Eh change -0.6245147E-05 Eh gradient norm : 0.0001765 Eh/α predicted -0.2307324E-05 ( -63.05%) displ. norm : 0.1081317 α lambda -0.4516170E-05 maximum displ.: 0.0776055 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -130.9511770 -0.130951E+03 0.156E-02 1.03 0.0 T 2 -130.9511766 0.458735E-06 0.173E-02 1.04 1.0 T 3 -130.9511771 -0.518357E-06 0.939E-03 1.04 1.1 T 4 -130.9511772 -0.833134E-07 0.181E-03 1.04 5.8 T 5 -130.9511772 -0.373884E-07 0.490E-04 1.04 21.3 T 6 -130.9511772 -0.152002E-08 0.190E-04 1.04 55.0 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886399 Eh change -0.6073141E-05 Eh gradient norm : 0.0001714 Eh/α predicted -0.2270919E-05 ( -62.61%) displ. norm : 0.1068201 α lambda -0.4129813E-05 maximum displ.: 0.0769324 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -130.9512125 -0.130951E+03 0.149E-02 1.04 0.0 T 2 -130.9512121 0.431459E-06 0.166E-02 1.04 1.0 T 3 -130.9512126 -0.494269E-06 0.903E-03 1.04 1.2 T 4 -130.9512127 -0.621871E-07 0.163E-03 1.04 6.4 T 5 -130.9512127 -0.511584E-07 0.529E-04 1.04 19.7 T 6 -130.9512127 -0.136612E-08 0.193E-04 1.04 54.1 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.035 sec * total energy : -129.1886455 Eh change -0.5571762E-05 Eh gradient norm : 0.0001708 Eh/α predicted -0.2076515E-05 ( -62.73%) displ. norm : 0.1053812 α lambda -0.3881367E-05 maximum displ.: 0.0760458 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -130.9512117 -0.130951E+03 0.141E-02 1.04 0.0 T 2 -130.9512113 0.411236E-06 0.159E-02 1.04 1.0 T 3 -130.9512118 -0.481175E-06 0.846E-03 1.04 1.2 T 4 -130.9512118 -0.524738E-07 0.153E-03 1.04 6.8 T 5 -130.9512119 -0.455120E-07 0.522E-04 1.04 20.0 T 6 -130.9512119 -0.140932E-08 0.180E-04 1.04 58.0 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886508 Eh change -0.5311438E-05 Eh gradient norm : 0.0001669 Eh/α predicted -0.1951814E-05 ( -63.25%) displ. norm : 0.1082439 α lambda -0.3981891E-05 maximum displ.: 0.0781299 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.3292124 α energy gain -0.3712302E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9359228255031778E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010023 0.010071 0.010100 0.010256 0.010369 0.010543 0.010577 0.010766 0.010933 0.011170 0.011310 Highest eigenvalues 1.938997 1.966739 1.972624 2.028410 2.031620 2.031672 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -130.9512396 -0.130951E+03 0.136E-02 1.04 0.0 T 2 -130.9512393 0.325645E-06 0.145E-02 1.04 1.0 T 3 -130.9512397 -0.352745E-06 0.859E-03 1.04 1.2 T 4 -130.9512397 -0.780012E-07 0.115E-03 1.04 9.1 T 5 -130.9512398 -0.330281E-07 0.535E-04 1.04 19.5 T 6 -130.9512398 -0.131848E-08 0.166E-04 1.04 62.8 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.036 sec * total energy : -129.1886564 Eh change -0.5527304E-05 Eh gradient norm : 0.0001681 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0140526 α lambda -0.4221418E-07 maximum displ.: 0.0091479 α in ANC's #1, #9, #24, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -130.9512723 -0.130951E+03 0.231E-03 1.04 0.0 T 2 -130.9512723 0.707928E-09 0.163E-03 1.04 6.4 T 3 -130.9512723 0.944732E-08 0.191E-03 1.04 5.5 T 4 -130.9512723 -0.132651E-07 0.272E-04 1.04 38.3 T 5 -130.9512723 -0.175589E-08 0.164E-04 1.04 63.7 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.035 sec * total energy : -129.1886579 Eh change -0.1509079E-05 Eh gradient norm : 0.0001300 Eh/α predicted -0.5350870E-06 ( -64.54%) displ. norm : 0.0722869 α lambda -0.4995280E-05 maximum displ.: 0.0405923 α in ANC's #1, #9, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 185 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0913402 Eh -57.3168 kcal/mol total RMSD : 3.3845167 a0 1.7910 Å total power (kW/mol): -1.2962899 (step) -10.5769 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 22.673 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 0.803 sec ( 3.540%) ANC generation ... 0 min, 0.048 sec ( 0.212%) coordinate transformation ... 0 min, 0.012 sec ( 0.052%) single point calculation ... 0 min, 21.566 sec ( 95.118%) optimization log ... 0 min, 0.077 sec ( 0.341%) hessian update ... 0 min, 0.011 sec ( 0.047%) rational function ... 0 min, 0.043 sec ( 0.191%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -3.41618932117929 -3.70257290707500 2.51017079094832 C -3.18146779634451 -4.21375652795235 1.17319382707402 C -2.52957521562226 -5.58626175252359 1.26897204335202 N -3.13776037459648 -6.34411517964169 2.35937153618575 C -4.43764920727942 -6.88385570258896 1.96461856440838 C -5.31433890989548 -7.01836091872699 3.20830391457827 N -5.22193702069628 -5.78936182707763 3.96822187598186 Mo -3.47624129730295 -4.88965729809884 4.06393523591363 N -1.74930472706770 -5.75130118313934 4.38519319433069 C -1.12097231225742 -6.79530504563067 3.63416919435762 C -2.23360451371633 -7.41174041281805 2.78445046800444 H -0.68092961645281 -7.56799019964875 4.28437877034703 H -0.29751122303698 -6.41584157602054 2.99791491078681 H -2.80068490110685 -8.11120485233437 3.40394026748711 H -1.83253369351319 -7.95794724299913 1.91801375373358 H -6.33986267737452 -7.22677935717628 2.88541501235072 H -4.98764051140738 -7.87664156848091 3.82219929754483 H -4.92001079267396 -6.16630812647102 1.29431122557387 H -4.32828774014487 -7.84320520563043 1.43745522962385 H -2.51127474261308 -3.55969733514019 0.60249602448291 H -4.13255006924702 -4.27753811540942 0.61487653477575 H -1.47396322289879 -5.44030477782019 1.50303234374218 H -2.60669166720869 -6.13073269023280 0.31609275820659 C -4.11315902558912 -1.57511716593768 1.33898022135287 C -3.50240476299722 -2.25286396169243 2.57110641644104 C -2.12308870968079 -1.62547611572957 2.94076526031719 C -1.02280358570730 -1.99070784656699 1.99875805280764 C -0.25885088197606 -3.13123095875521 2.23212094753969 C 0.73795977078716 -3.51038351465772 1.35330130455954 C 1.00099093281272 -2.75608104778834 0.21392630443132 C 2.08784464797857 -3.15392414300477 -0.72710821728645 Cl 3.65925080636503 -2.40868515506570 -0.20856075860578 C 0.25654734931759 -1.60266550894953 -0.00972996343528 C -0.73945711657946 -1.22483253804526 0.87140724696165 C -7.39792251130443 -6.32444275525823 5.10764320137412 C -6.48357051185521 -5.28118645649426 4.45498088196466 C -7.21957983198933 -4.53052350902614 3.31023005528270 C -8.32719288944549 -3.66820538524842 3.82585251214680 C -9.66040030333606 -4.03897955885456 3.69667247075696 C -10.67130158184302 -3.23756036309931 4.19493099324775 C -10.37290612348543 -2.03995035780552 4.83427843135561 C -11.46095515635814 -1.18021564723881 5.38421223568456 Cl -11.81601819654376 -1.65381415585651 7.09845274031846 C -9.03833844912059 -1.67059357247140 4.97411590557242 C -8.03156414935548 -2.47286042060847 4.47438696718439 C -0.49174596038332 -6.21311307221254 6.57510891215451 C -1.21671474058471 -5.24881085827669 5.61693433354027 C -2.53168640040982 -4.66363699639410 6.10544380298509 C -3.47357776511467 -5.57125328705991 6.75302715057056 C -4.35878210239661 -5.07624951320860 7.72882296879904 C -5.28463974450139 -5.88027424843737 8.35278073431545 C -5.37952832142918 -7.23681550049298 8.04366993942651 C -6.34720905602965 -8.11836415503400 8.74846749585645 Cl -5.57548211654920 -8.84978891446334 10.22792707120102 C -4.51075467791207 -7.74856538937936 7.08310499382754 C -3.59109070594727 -6.94175751569535 6.44523490672489 H -5.06456278678021 -2.04059425086190 1.09094274156174 H -4.30041188934172 -0.52931570778682 1.57034348750746 H -3.46085859440205 -1.62105693111250 0.47153065428243 H -4.15723659356899 -2.01974917495260 3.41581280174196 H -2.24419182762154 -0.54182494235558 2.97922747700090 H -1.88239712443793 -1.99483146009524 3.94317805417183 H -0.46193522622344 -3.71861932602174 3.11956787803714 H 1.32883479376022 -4.39428964467412 1.55037299072061 H 1.91017126106965 -2.79158802104258 -1.73816843453092 H 2.25975479874284 -4.22898702053621 -0.72903725368662 H 0.46485612038944 -0.99606137399054 -0.87937729728557 H -1.30015655657364 -0.32050676849986 0.68552685018495 H -8.20591176553111 -5.81255378298359 5.62460981735592 H -7.83889917536456 -7.00345568116803 4.38148193920875 H -6.83160878462648 -6.90038148108865 5.83527333736159 H -6.23383271518129 -4.54433112696295 5.22390289333890 H -6.46139610275539 -3.90991922250116 2.82056401048197 H -7.60907340389318 -5.25453513818647 2.59144393244751 H -9.91323344898312 -4.96407372807569 3.19862835373994 H -11.70280209417284 -3.54109412214439 4.08605340250661 H -11.17663163662388 -0.13004260832098 5.42315150193931 H -12.39862744402823 -1.30498374187066 4.84522210627461 H -8.79211747921522 -0.74554106659923 5.47555557458095 H -6.99826280478305 -2.17715316360168 4.58404580769855 H -0.27165219769191 -5.67544185647642 7.49543343282455 H 0.45057061894187 -6.54747513003732 6.14230461657659 H -1.09397775983381 -7.08064376846004 6.82903475926980 H -0.49154408949529 -4.42524588154052 5.42478556551855 H -4.24497811088570 -3.68660438750013 4.77981487921104 H -2.42234727284071 -3.73260854125030 6.67155353044881 H -4.30332967046600 -4.02908872193071 7.99521679197846 H -5.94288501581226 -5.46096327440023 9.10130346286886 H -6.65838601963791 -8.96825671140919 8.14307770786972 H -7.21277670121113 -7.57135561933844 9.11803480764941 H -4.55878825662472 -8.80242980234556 6.83897052870750 H -2.92939361948676 -7.39732442837401 5.72054499726919 Bond Distances (Angstroems) --------------------------- N1-C2=1.4505 N1-Mo8=1.9563 N1-C25=1.4535 C2-N1=1.4505 C2-C3=1.5225 C2-H20=1.0967 C2-H21=1.1047 C3-C2=1.5225 C3-N4=1.4605 C3-H22=1.0911 C3-H23=1.1002 N4-C3=1.4605 N4-C5=1.4618 N4-Mo8=2.2662 N4-C11=1.4622 C5-N4=1.4618 C5-C6=1.5276 C5-H18=1.0940 C5-H19=1.1001 C6-C5=1.5276 C6-N7=1.4479 C6-H16=1.0952 C6-H17=1.1046 N7-C6=1.4479 N7-Mo8=1.9662 N7-C36=1.4446 Mo8-N1=1.9563 Mo8-N4=2.2662 Mo8-N7=1.9662 Mo8-N9=1.9565 Mo8-C47=2.7652 Mo8-C48=2.2608 Mo8-C49=2.7741 Mo8-H85=1.5971 N9-Mo8=1.9565 N9-C10=1.4314 N9-C47=1.4329 C10-N9=1.4314 C10-C11=1.5297 C10-H12=1.1016 C10-H13=1.1077 C11-N4=1.4622 C11-C10=1.5297 C11-H14=1.0930 C11-H15=1.1000 H12-C10=1.1016 H13-C10=1.1077 H14-C11=1.0930 H15-C11=1.1000 H16-C6=1.0952 H17-C6=1.1046 H18-C5=1.0940 H19-C5=1.1001 H20-C2=1.0967 H21-C2=1.1047 H22-C3=1.0911 H23-C3=1.1002 C24-C25=1.5331 C24-H57=1.0878 C24-H58=1.0873 C24-H59=1.0863 C25-N1=1.4535 C25-C24=1.5331 C25-C26=1.5597 C25-H60=1.0939 C26-C25=1.5597 C26-C27=1.4938 C26-H61=1.0911 C26-H62=1.0951 C27-C26=1.4938 C27-C28=1.3924 C27-C34=1.3920 C28-C27=1.3924 C28-C29=1.3819 C28-H63=1.0834 C29-C28=1.3819 C29-C30=1.3915 C29-H64=1.0813 C30-C29=1.3915 C30-C31=1.4917 C30-C33=1.3909 C31-C30=1.4917 C31-Cl32=1.8148 C31-H65=1.0886 C31-H66=1.0887 Cl32-C31=1.8148 C33-C30=1.3909 C33-C34=1.3825 C33-H67=1.0806 C34-C27=1.3920 C34-C33=1.3825 C34-H68=1.0802 C35-C36=1.5331 C35-H69=1.0873 C35-H70=1.0876 C35-H71=1.0871 C36-N7=1.4446 C36-C35=1.5331 C36-C37=1.5542 C36-H72=1.0939 C37-C36=1.5542 C37-C38=1.4954 C37-H73=1.0953 C37-H74=1.0920 C38-C37=1.4954 C38-C39=1.3898 C38-C45=1.3917 C39-C38=1.3898 C39-C40=1.3829 C39-H75=1.0806 C40-C39=1.3829 C40-C41=1.3900 C40-H76=1.0807 C41-C40=1.3900 C41-C42=1.4918 C41-C44=1.3918 C42-C41=1.4918 C42-Cl43=1.8136 C42-H77=1.0887 C42-H78=1.0887 Cl43-C42=1.8136 C44-C41=1.3918 C44-C45=1.3809 C44-H79=1.0806 C45-C38=1.3917 C45-C44=1.3809 C45-H80=1.0804 C46-C47=1.5406 C46-H81=1.0884 C46-H82=1.0895 C46-H83=1.0862 C47-Mo8=2.7652 C47-N9=1.4329 C47-C46=1.5406 C47-C48=1.5199 C47-H84=1.1140 C48-Mo8=2.2608 C48-C47=1.5199 C48-C49=1.4596 C48-H86=1.0951 C49-Mo8=2.7741 C49-C48=1.4596 C49-C50=1.4074 C49-C56=1.4095 C50-C49=1.4074 C50-C51=1.3759 C50-H87=1.0819 C51-C50=1.3759 C51-C52=1.3945 C51-H88=1.0814 C52-C51=1.3945 C52-C53=1.4867 C52-C55=1.3926 C53-C52=1.4867 C53-Cl54=1.8219 C53-H89=1.0889 C53-H90=1.0886 Cl54-C53=1.8219 C55-C52=1.3926 C55-C56=1.3797 C55-H91=1.0828 C56-C49=1.4095 C56-C55=1.3797 C56-H92=1.0819 H57-C24=1.0878 H58-C24=1.0873 H59-C24=1.0863 H60-C25=1.0939 H61-C26=1.0911 H62-C26=1.0951 H63-C28=1.0834 H64-C29=1.0813 H65-C31=1.0886 H66-C31=1.0887 H67-C33=1.0806 H68-C34=1.0802 H69-C35=1.0873 H70-C35=1.0876 H71-C35=1.0871 H72-C36=1.0939 H73-C37=1.0953 H74-C37=1.0920 H75-C39=1.0806 H76-C40=1.0807 H77-C42=1.0887 H78-C42=1.0887 H79-C44=1.0806 H80-C45=1.0804 H81-C46=1.0884 H82-C46=1.0895 H83-C46=1.0862 H84-C47=1.1140 H85-Mo8=1.5971 H86-C48=1.0951 H87-C50=1.0819 H88-C51=1.0814 H89-C53=1.0889 H90-C53=1.0886 H91-C55=1.0828 H92-C56=1.0819 C H Rav=1.0905 sigma=0.0079 Rmin=1.0802 Rmax=1.1140 47 C C Rav=1.4472 sigma=0.0657 Rmin=1.3759 Rmax=1.5597 33 N C Rav=1.4495 sigma=0.0110 Rmin=1.4314 Rmax=1.4622 9 Cl C Rav=1.8168 sigma=0.0037 Rmin=1.8136 Rmax=1.8219 3 Mo H Rav=1.5971 sigma=0.0000 Rmin=1.5971 Rmax=1.5971 1 Mo C Rav=2.6000 sigma=0.2399 Rmin=2.2608 Rmax=2.7741 3 Mo N Rav=2.0363 sigma=0.1328 Rmin=1.9563 Rmax=2.2662 4 selected bond angles (degree) -------------------- Mo8-N1-C2=121.55 C25-N1-C2=113.56 C25-N1-Mo8=124.76 C3-C2-N1=109.21 H20-C2-N1=111.62 H20-C2-C3=107.98 H21-C2-N1=110.30 H21-C2-C3=110.39 H21-C2-H20=107.31 N4-C3-C2=109.66 H22-C3-C2=107.89 H22-C3-N4=108.19 H23-C3-C2=111.20 H23-C3-N4=111.14 H23-C3-H22=108.65 C5-N4-C3=111.12 Mo8-N4-C3=106.90 Mo8-N4-C5=107.90 C11-N4-C3=109.78 C11-N4-C5=111.03 C11-N4-Mo8=110.02 C6-C5-N4=108.84 H18-C5-N4=108.38 H18-C5-C6=107.67 H19-C5-N4=111.28 H19-C5-C6=111.74 H19-C5-H18=108.80 N7-C6-C5=108.42 H16-C6-C5=108.31 H16-C6-N7=112.09 H17-C6-C5=110.56 H17-C6-N7=110.42 H17-C6-H16=107.03 Mo8-N7-C6=118.07 C36-N7-C6=114.82 C36-N7-Mo8=126.73 N4-Mo8-N1= 77.73 N7-Mo8-N1=105.44 N7-Mo8-N4= 78.60 N9-Mo8-N1=111.75 N9-Mo8-N4= 73.08 N9-Mo8-N7=126.17 C47-Mo8-N1=119.99 C47-Mo8-N4=102.53 C47-Mo8-N7=133.90 C47-Mo8-N9= 29.46 C48-Mo8-N1=130.07 C48-Mo8-N4=132.92 C48-Mo8-N7=117.43 C48-Mo8-N9= 61.77 C48-Mo8-C47= 33.32 C49-Mo8-N1=156.78 C49-Mo8-N4=124.84 C49-Mo8-N7= 86.31 C49-Mo8-N9= 74.44 C49-Mo8-C47= 54.75 C49-Mo8-C48= 31.66 H85-Mo8-N1= 85.05 H85-Mo8-N4=153.19 H85-Mo8-N7= 86.51 H85-Mo8-N9=133.08 H85-Mo8-C47=103.85 H85-Mo8-C48= 73.80 H85-Mo8-C49= 75.58 C10-N9-Mo8=128.50 C47-N9-Mo8=108.35 C47-N9-C10=122.93 C11-C10-N9=105.43 H12-C10-N9=112.16 H12-C10-C11=109.62 H13-C10-N9=112.20 H13-C10-C11=111.08 H13-C10-H12=106.40 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=339.95 C3-C2-N1-C25=155.93 H20-C2-N1-Mo8=220.63 H20-C2-N1-C25= 36.61 H21-C2-N1-Mo8=101.43 H21-C2-N1-C25=277.42 N4-C3-C2-N1= 39.79 N4-C3-C2-H20=161.33 N4-C3-C2-H21=278.36 H22-C3-C2-N1=282.17 H22-C3-C2-H20= 43.71 H22-C3-C2-H21=160.74 H23-C3-C2-N1=163.11 H23-C3-C2-H20=284.66 H23-C3-C2-H21= 41.68 C5-N4-C3-C2= 77.77 C5-N4-C3-H22=195.20 C5-N4-C3-H23=314.41 Mo8-N4-C3-C2=320.28 Mo8-N4-C3-H22= 77.71 Mo8-N4-C3-H23=196.92 C11-N4-C3-C2=200.97 C11-N4-C3-H22=318.41 C11-N4-C3-H23= 77.61 C6-C5-N4-C3=208.46 C6-C5-N4-Mo8=325.35 C6-C5-N4-C11= 85.98 H18-C5-N4-C3=325.30 H18-C5-N4-Mo8= 82.18 H18-C5-N4-C11=202.81 H19-C5-N4-C3= 84.89 H19-C5-N4-Mo8=201.77 H19-C5-N4-C11=322.40 N7-C6-C5-N4= 46.86 N7-C6-C5-H18=289.58 N7-C6-C5-H19=170.17 H16-C6-C5-N4=168.71 H16-C6-C5-H18= 51.42 H16-C6-C5-H19=292.01 H17-C6-C5-N4=285.69 H17-C6-C5-H18=168.40 H17-C6-C5-H19= 48.99 Mo8-N7-C6-C5=321.91 Mo8-N7-C6-H16=202.41 Mo8-N7-C6-H17= 83.17 C36-N7-C6-C5=135.29 C36-N7-C6-H16= 15.78 C36-N7-C6-H17=256.55 N4-Mo8-N1-C2=358.56 N4-Mo8-N1-C25=183.04 N7-Mo8-N1-C2=284.22 N7-Mo8-N1-C25=108.70 N9-Mo8-N1-C2= 64.52 N9-Mo8-N1-C25=249.00 C47-Mo8-N1-C2= 96.08 C47-Mo8-N1-C25=280.56 C48-Mo8-N1-C2=135.25 C48-Mo8-N1-C25=319.74 C49-Mo8-N1-C2=165.90 C49-Mo8-N1-C25=350.39 H85-Mo8-N1-C2=199.23 H85-Mo8-N1-C25= 23.71 N1-Mo8-N4-C3= 23.28 N1-Mo8-N4-C5=263.69 N1-Mo8-N4-C11=142.43 N7-Mo8-N4-C3=132.05 N7-Mo8-N4-C5= 12.47 N7-Mo8-N4-C11=251.21 N9-Mo8-N4-C3=265.73 N9-Mo8-N4-C5=146.14 N9-Mo8-N4-C11= 24.88 C47-Mo8-N4-C3=264.88 C47-Mo8-N4-C5=145.29 C47-Mo8-N4-C11= 24.03 C48-Mo8-N4-C3=249.07 C48-Mo8-N4-C5=129.48 C48-Mo8-N4-C11= 8.22 C49-Mo8-N4-C3=209.32 C49-Mo8-N4-C5= 89.73 C49-Mo8-N4-C11=328.47 H85-Mo8-N4-C3= 74.51 H85-Mo8-N4-C5=314.92 H85-Mo8-N4-C11=193.66 N1-Mo8-N7-C6= 88.31 N1-Mo8-N7-C36=275.81 N4-Mo8-N7-C6= 14.61 N4-Mo8-N7-C36=202.11 N9-Mo8-N7-C6=315.61 N9-Mo8-N7-C36=143.12 C47-Mo8-N7-C6=278.11 C47-Mo8-N7-C36=105.61 C48-Mo8-N7-C6=241.92 C48-Mo8-N7-C36= 69.42 C49-Mo8-N7-C6=247.95 C49-Mo8-N7-C36= 75.46 H85-Mo8-N7-C6=172.19 H85-Mo8-N7-C36=359.70 C10-N9-Mo8-N1=287.48 C10-N9-Mo8-N4=356.34 C10-N9-Mo8-N7= 57.77 C10-N9-Mo8-C47=174.66 C10-N9-Mo8-C48=162.56 C10-N9-Mo8-C49=131.13 C10-N9-Mo8-H85=183.25 C47-N9-Mo8-N1=112.82 C47-N9-Mo8-N4=181.69 C47-N9-Mo8-N7=243.11 C47-N9-Mo8-C48=347.90 C47-N9-Mo8-C49=316.48 C47-N9-Mo8-H85= 8.59 C11-C10-N9-Mo8=342.99 C11-C10-N9-C47=156.95 H12-C10-N9-Mo8=223.75 H12-C10-N9-C47= 37.71 H13-C10-N9-Mo8=104.04 H13-C10-N9-C47=278.00 CMA Distance (Angstroems) --------------------------- R(CMA): 4.6909 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 248 : : # atomic orbitals 244 : : # shells 140 : : # electrons 239 : : 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 -130.9512723 -0.130951E+03 0.511E-05 1.04 0.0 T 2 -130.9512723 -0.318323E-11 0.756E-05 1.04 138.0 T 3 -130.9512723 -0.167404E-10 0.299E-05 1.04 348.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0555615 -28.7233 ... ... ... ... 114 2.0000 -0.3898491 -10.6083 115 2.0000 -0.3741142 -10.1802 116 2.0000 -0.3587998 -9.7634 117 2.0000 -0.3404456 -9.2640 118 2.0000 -0.3294185 -8.9639 119 2.0000 -0.3256031 -8.8601 120 1.0000 -0.2755723 -7.4987 (HOMO) 121 -0.2374664 -6.4618 (LUMO) 122 -0.2335231 -6.3545 123 -0.2285344 -6.2187 124 -0.2266248 -6.1668 125 -0.2198611 -5.9827 ... ... ... 244 1.9444306 52.9107 ------------------------------------------------------------- HL-Gap 0.0381059 Eh 1.0369 eV Fermi-level -0.2785527 Eh -7.5798 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.173%) Dispersion ... 0 min, 0.001 sec ( 1.473%) classical contributions ... 0 min, 0.000 sec ( 0.226%) integral evaluation ... 0 min, 0.008 sec ( 11.135%) iterations ... 0 min, 0.024 sec ( 33.274%) molecular gradient ... 0 min, 0.036 sec ( 50.802%) printout ... 0 min, 0.001 sec ( 0.885%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.188657869485 Eh :: :: total w/o Gsasa/hb -129.147639063553 Eh :: :: gradient norm 0.000130337932 Eh/a0 :: :: HOMO-LUMO gap 1.036914172171 eV :: ::.................................................:: :: SCC energy -130.951272322149 Eh :: :: -> isotropic ES 0.084526552514 Eh :: :: -> anisotropic ES 0.017587916040 Eh :: :: -> anisotropic XC 0.072998748034 Eh :: :: -> dispersion -0.136458584489 Eh :: :: -> Gsolv -0.051871761139 Eh :: :: -> Gelec -0.010852955207 Eh :: :: -> Gsasa -0.045542685804 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.757179541922 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000031 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00013 estimated CPU time 22.88 min estimated wall time 2.86 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.42 7.96 14.17 15.74 17.12 24.65 eigval : 26.29 27.64 33.16 37.96 42.48 43.97 eigval : 46.92 55.78 65.35 79.14 80.49 89.75 eigval : 97.55 101.52 118.28 132.49 142.66 148.70 eigval : 156.39 174.37 181.01 188.68 192.77 198.45 eigval : 208.72 211.27 216.42 224.70 233.32 253.70 eigval : 263.09 272.02 275.47 283.87 290.12 301.89 eigval : 305.84 323.09 328.55 341.51 344.10 358.27 eigval : 369.76 371.08 373.26 375.95 380.60 383.00 eigval : 387.71 394.29 401.19 414.79 419.82 431.95 eigval : 437.42 448.18 468.67 478.61 498.60 518.23 eigval : 528.59 540.74 550.63 563.18 579.33 590.66 eigval : 605.74 610.20 611.11 633.48 641.02 642.11 eigval : 646.34 658.04 678.55 693.48 710.19 713.44 eigval : 746.59 761.72 784.11 795.22 801.86 808.14 eigval : 816.05 826.82 837.30 844.05 849.57 855.40 eigval : 861.79 873.94 874.74 876.54 881.40 889.07 eigval : 892.86 895.89 897.64 899.68 907.03 908.59 eigval : 913.36 916.44 917.11 919.56 929.76 930.72 eigval : 931.57 939.14 970.77 975.10 978.97 986.49 eigval : 996.25 1002.99 1010.13 1018.78 1020.55 1034.70 eigval : 1039.41 1044.25 1057.86 1061.41 1072.27 1074.81 eigval : 1080.41 1089.67 1098.04 1101.16 1104.11 1106.81 eigval : 1107.31 1108.78 1111.23 1128.33 1132.75 1143.57 eigval : 1145.56 1150.35 1152.91 1167.45 1187.53 1188.85 eigval : 1193.47 1195.47 1197.03 1202.20 1205.90 1207.41 eigval : 1208.82 1209.34 1213.99 1215.95 1218.57 1222.52 eigval : 1228.83 1240.83 1242.49 1246.10 1247.61 1251.65 eigval : 1257.82 1264.51 1265.62 1270.27 1281.46 1284.59 eigval : 1288.88 1305.36 1309.87 1311.33 1314.46 1325.64 eigval : 1326.52 1326.95 1329.35 1331.35 1335.29 1337.59 eigval : 1343.43 1345.53 1348.93 1350.97 1391.48 1397.68 eigval : 1400.57 1416.84 1418.11 1418.26 1426.17 1426.38 eigval : 1427.04 1449.10 1457.28 1460.49 1464.82 1466.95 eigval : 1477.21 1482.75 1485.03 1492.11 1492.75 1493.66 eigval : 1494.17 1496.70 1497.89 1505.58 1510.07 1512.57 eigval : 1540.09 1575.71 1579.84 1585.76 1599.96 1602.92 eigval : 1873.45 2675.62 2747.45 2791.06 2792.35 2853.83 eigval : 2870.31 2871.79 2875.90 2903.58 2911.41 2928.12 eigval : 2929.12 2932.32 2936.67 2937.91 2955.54 2962.90 eigval : 2968.93 2980.87 2986.38 2988.93 2989.72 2991.29 eigval : 2994.89 2995.11 2995.41 3003.62 3023.10 3027.26 eigval : 3028.00 3034.74 3037.01 3042.32 3044.16 3044.97 eigval : 3045.26 3049.34 3054.48 3058.50 3067.00 3067.49 eigval : 3068.84 3071.62 3073.16 3078.91 3084.47 3086.12 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0555616 -28.7233 ... ... ... ... 108 2.0000 -0.4022375 -10.9454 109 2.0000 -0.4005910 -10.9006 110 2.0000 -0.3991009 -10.8601 111 2.0000 -0.3970962 -10.8055 112 2.0000 -0.3957465 -10.7688 113 2.0000 -0.3925589 -10.6821 114 2.0000 -0.3898492 -10.6083 115 2.0000 -0.3741143 -10.1802 116 2.0000 -0.3587999 -9.7634 117 2.0000 -0.3404457 -9.2640 118 2.0000 -0.3294186 -8.9639 119 2.0000 -0.3256032 -8.8601 120 1.0000 -0.2755724 -7.4987 (HOMO) 121 -0.2374666 -6.4618 (LUMO) 122 -0.2335233 -6.3545 123 -0.2285346 -6.2187 124 -0.2266250 -6.1668 125 -0.2198612 -5.9827 126 -0.2138162 -5.8182 127 -0.1981215 -5.3912 128 -0.1682686 -4.5788 129 -0.1575675 -4.2876 130 -0.1528860 -4.1602 131 -0.1407111 -3.8289 ... ... ... 244 1.9444305 52.9106 ------------------------------------------------------------- HL-Gap 0.0381059 Eh 1.0369 eV Fermi-level -0.2785528 Eh -7.5798 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.251 26.537 7.651 2 6 C 3.830 0.019 20.227 6.399 3 6 C 3.827 -0.006 20.661 6.468 4 7 N 3.514 -0.091 23.014 7.125 5 6 C 3.815 -0.004 20.644 6.467 6 6 C 3.859 0.024 20.131 6.381 7 7 N 2.677 -0.273 27.057 7.725 8 42 Mo 6.308 0.450 367.244 39.415 9 7 N 2.774 -0.303 27.779 7.828 10 6 C 3.783 0.038 19.951 6.363 11 6 C 3.811 0.003 20.518 6.447 12 1 H 0.923 0.023 2.695 2.567 13 1 H 0.922 0.013 2.849 2.640 14 1 H 0.924 0.055 2.259 2.350 15 1 H 0.923 0.037 2.496 2.470 16 1 H 0.924 0.044 2.393 2.419 17 1 H 0.923 0.030 2.587 2.516 18 1 H 0.924 0.070 2.080 2.256 19 1 H 0.923 0.043 2.403 2.424 20 1 H 0.924 0.045 2.378 2.412 21 1 H 0.922 0.036 2.508 2.477 22 1 H 0.924 0.068 2.106 2.269 23 1 H 0.923 0.042 2.418 2.432 24 6 C 3.751 -0.114 22.742 6.801 25 6 C 3.851 0.052 19.676 6.309 26 6 C 3.807 -0.076 21.939 6.668 27 6 C 2.967 0.024 27.467 8.597 28 6 C 2.923 -0.035 28.871 8.812 29 6 C 2.922 -0.035 28.873 8.812 30 6 C 2.999 0.003 27.942 8.671 31 6 C 3.718 0.027 20.236 6.426 32 17 Cl 0.917 -0.244 106.874 15.816 33 6 C 2.922 -0.035 28.875 8.812 34 6 C 2.922 -0.039 28.971 8.827 35 6 C 3.752 -0.111 22.688 6.793 36 6 C 3.840 0.057 19.599 6.298 37 6 C 3.809 -0.072 21.873 6.657 38 6 C 2.969 0.017 27.618 8.620 39 6 C 2.923 -0.038 28.947 8.823 40 6 C 2.922 -0.035 28.874 8.812 41 6 C 3.000 0.004 27.926 8.669 42 6 C 3.719 0.028 20.222 6.423 43 17 Cl 0.917 -0.244 106.881 15.816 44 6 C 2.922 -0.033 28.824 8.804 45 6 C 2.924 -0.037 28.915 8.818 46 6 C 3.749 -0.106 22.598 6.780 47 6 C 4.086 0.074 19.272 6.235 48 6 C 3.850 -0.101 22.389 6.730 49 6 C 3.252 0.030 26.281 8.295 50 6 C 2.925 -0.043 29.058 8.840 51 6 C 2.919 -0.034 28.851 8.808 52 6 C 2.995 -0.011 28.290 8.725 53 6 C 3.718 0.031 20.168 6.415 54 17 Cl 0.913 -0.257 107.289 15.846 55 6 C 2.919 -0.038 28.943 8.822 56 6 C 2.943 -0.039 28.972 8.828 57 1 H 0.925 0.044 2.396 2.421 58 1 H 0.925 0.047 2.356 2.400 59 1 H 0.925 0.046 2.374 2.409 60 1 H 0.924 0.061 2.190 2.314 61 1 H 0.924 0.053 2.278 2.360 62 1 H 0.924 0.056 2.250 2.346 63 1 H 0.925 0.051 2.310 2.377 64 1 H 0.925 0.032 2.555 2.500 65 1 H 0.925 0.074 2.040 2.234 66 1 H 0.925 0.073 2.057 2.243 67 1 H 0.926 0.040 2.448 2.447 68 1 H 0.926 0.045 2.378 2.411 69 1 H 0.925 0.039 2.463 2.454 70 1 H 0.925 0.040 2.455 2.450 71 1 H 0.925 0.039 2.458 2.452 72 1 H 0.924 0.056 2.249 2.345 73 1 H 0.924 0.061 2.183 2.311 74 1 H 0.924 0.042 2.419 2.432 75 1 H 0.926 0.039 2.458 2.452 76 1 H 0.926 0.038 2.475 2.460 77 1 H 0.925 0.072 2.059 2.244 78 1 H 0.925 0.073 2.057 2.243 79 1 H 0.926 0.038 2.470 2.458 80 1 H 0.926 0.043 2.405 2.425 81 1 H 0.925 0.032 2.559 2.502 82 1 H 0.925 0.029 2.603 2.523 83 1 H 0.925 0.037 2.489 2.467 84 1 H 0.921 0.004 2.992 2.705 85 1 H 0.968 -0.272 18.173 6.662 86 1 H 0.924 0.021 2.714 2.576 87 1 H 0.925 0.028 2.609 2.526 88 1 H 0.925 0.029 2.600 2.521 89 1 H 0.925 0.067 2.124 2.279 90 1 H 0.925 0.066 2.128 2.281 91 1 H 0.925 0.025 2.663 2.552 92 1 H 0.925 0.049 2.330 2.387 Mol. C6AA /au·bohr⁶ : 105675.671190 Mol. C8AA /au·bohr⁸ : 2967424.986366 Mol. α(0) /au : 512.078666 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 3.340 -- 8 Mo 1.107 2 C 1.002 25 C 0.998 2 6 C 3.988 -- 1 N 1.002 3 C 0.989 20 H 0.955 21 H 0.945 3 6 C 3.974 -- 2 C 0.989 4 N 0.976 23 H 0.965 22 H 0.952 4 7 N 3.454 -- 11 C 0.982 5 C 0.977 3 C 0.976 8 Mo 0.376 5 6 C 3.975 -- 6 C 0.984 4 N 0.977 19 H 0.965 18 H 0.951 6 6 C 3.991 -- 7 N 1.004 5 C 0.984 16 H 0.958 17 H 0.944 7 7 N 3.293 -- 8 Mo 1.035 6 C 1.004 36 C 1.002 8 42 Mo 6.196 -- 1 N 1.107 7 N 1.035 9 N 0.951 85 H 0.823 48 C 0.706 4 N 0.376 49 C 0.110 9 7 N 3.194 -- 10 C 1.013 47 C 1.004 8 Mo 0.951 10 6 C 3.994 -- 9 N 1.013 11 C 0.990 12 H 0.957 13 H 0.947 11 6 C 3.976 -- 10 C 0.990 4 N 0.982 15 H 0.967 14 H 0.959 12 1 H 0.996 -- 10 C 0.957 13 1 H 0.994 -- 10 C 0.947 14 1 H 0.997 -- 11 C 0.959 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.997 -- 6 C 0.958 17 1 H 0.998 -- 6 C 0.944 18 1 H 0.994 -- 5 C 0.951 19 1 H 0.997 -- 5 C 0.965 20 1 H 0.997 -- 2 C 0.955 21 1 H 0.997 -- 2 C 0.945 22 1 H 0.995 -- 3 C 0.952 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.993 -- 25 C 0.998 58 H 0.985 57 H 0.982 59 H 0.980 25 6 C 3.977 -- 24 C 0.998 1 N 0.998 26 C 0.937 60 H 0.937 26 6 C 3.992 -- 27 C 1.027 61 H 0.969 62 H 0.949 25 C 0.937 27 6 C 3.988 -- 34 C 1.398 28 C 1.390 26 C 1.027 30 C 0.103 28 6 C 3.990 -- 29 C 1.458 27 C 1.390 63 H 0.941 33 C 0.105 29 6 C 3.992 -- 28 C 1.458 30 C 1.398 64 H 0.968 34 C 0.105 30 6 C 3.982 -- 33 C 1.401 29 C 1.398 31 C 1.029 27 C 0.103 31 6 C 3.922 -- 30 C 1.029 66 H 0.976 65 H 0.976 32 Cl 0.906 32 17 Cl 0.971 -- 31 C 0.906 33 6 C 3.991 -- 34 C 1.455 30 C 1.401 67 H 0.968 28 C 0.105 34 6 C 3.988 -- 33 C 1.455 27 C 1.398 68 H 0.967 29 C 0.105 35 6 C 3.992 -- 36 C 0.994 69 H 0.985 70 H 0.981 71 H 0.979 36 6 C 3.975 -- 7 N 1.002 35 C 0.994 37 C 0.943 72 H 0.935 37 6 C 3.991 -- 38 C 1.022 74 H 0.971 73 H 0.946 36 C 0.943 38 6 C 3.988 -- 39 C 1.407 45 C 1.395 37 C 1.022 41 C 0.103 39 6 C 3.989 -- 40 C 1.449 38 C 1.407 75 H 0.968 44 C 0.105 40 6 C 3.991 -- 39 C 1.449 41 C 1.406 76 H 0.969 45 C 0.107 41 6 C 3.982 -- 40 C 1.406 44 C 1.397 42 C 1.029 38 C 0.103 42 6 C 3.922 -- 41 C 1.029 78 H 0.976 77 H 0.976 43 Cl 0.906 43 17 Cl 0.971 -- 42 C 0.906 44 6 C 3.991 -- 45 C 1.462 41 C 1.397 79 H 0.969 39 C 0.105 45 6 C 3.991 -- 44 C 1.462 38 C 1.395 80 H 0.966 40 C 0.107 46 6 C 3.987 -- 81 H 0.985 82 H 0.985 47 C 0.979 83 H 0.977 47 6 C 3.983 -- 9 N 1.004 46 C 0.979 48 C 0.962 84 H 0.932 48 6 C 3.938 -- 49 C 1.107 47 C 0.962 86 H 0.938 8 Mo 0.706 49 6 C 3.979 -- 50 C 1.312 56 C 1.294 48 C 1.107 8 Mo 0.110 50 6 C 3.983 -- 51 C 1.493 49 C 1.312 87 H 0.965 51 6 C 3.989 -- 50 C 1.493 52 C 1.369 88 H 0.969 52 6 C 3.969 -- 55 C 1.380 51 C 1.369 53 C 1.037 53 6 C 3.921 -- 52 C 1.037 90 H 0.977 89 H 0.977 54 Cl 0.893 54 17 Cl 0.956 -- 53 C 0.893 55 6 C 3.991 -- 56 C 1.472 52 C 1.380 91 H 0.968 56 6 C 3.984 -- 55 C 1.472 49 C 1.294 92 H 0.928 57 1 H 0.998 -- 24 C 0.982 58 1 H 0.997 -- 24 C 0.985 59 1 H 0.998 -- 24 C 0.980 60 1 H 0.995 -- 25 C 0.937 61 1 H 0.996 -- 26 C 0.969 62 1 H 0.996 -- 26 C 0.949 63 1 H 0.997 -- 28 C 0.941 64 1 H 0.999 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.976 66 1 H 0.994 -- 31 C 0.976 67 1 H 0.998 -- 33 C 0.968 68 1 H 0.998 -- 34 C 0.967 69 1 H 0.998 -- 35 C 0.985 70 1 H 0.998 -- 35 C 0.981 71 1 H 0.998 -- 35 C 0.979 72 1 H 0.997 -- 36 C 0.935 73 1 H 0.995 -- 37 C 0.946 74 1 H 0.998 -- 37 C 0.971 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.976 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.969 80 1 H 0.998 -- 45 C 0.966 81 1 H 0.999 -- 46 C 0.985 82 1 H 0.999 -- 46 C 0.985 83 1 H 0.998 -- 46 C 0.977 84 1 H 0.994 -- 47 C 0.932 85 1 H 0.923 -- 8 Mo 0.823 86 1 H 0.997 -- 48 C 0.938 87 1 H 0.998 -- 50 C 0.965 88 1 H 0.999 -- 51 C 0.969 89 1 H 0.995 -- 53 C 0.977 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.999 -- 55 C 0.968 92 1 H 0.996 -- 56 C 0.928 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.576 -0.203 -4.746 full: 0.049 -1.027 -4.759 12.376 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 18.969 -2.203 65.577 81.304 82.935 -84.546 q+dip: 6.804 -1.671 85.269 80.130 77.238 -92.072 full: 6.598 -1.228 82.542 83.591 75.616 -89.140 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 739.1130625 center of mass at/Å : -4.1115054 -4.5334783 4.1593970 moments of inertia/u·Å² : 0.6415830E+04 0.1411622E+05 0.1815475E+05 rotational constants/cm⁻¹ : 0.2627506E-02 0.1194203E-02 0.9285520E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4504864 2 6 C 3 6 C 1.5224679 3 6 C 4 7 N 1.4605487 4 7 N 5 6 C 1.4618006 5 6 C 6 6 C 1.5275569 6 6 C 7 7 N 1.4479132 1 7 N 8 42 Mo 1.9562618 7 7 N 8 42 Mo 1.9662359 (max) 8 42 Mo 9 7 N 1.9565141 9 7 N 10 6 C 1.4313571 4 7 N 11 6 C 1.4621949 10 6 C 11 6 C 1.5296945 10 6 C 12 1 H 1.1015683 10 6 C 13 1 H 1.1076554 11 6 C 14 1 H 1.0929769 11 6 C 15 1 H 1.0999602 6 6 C 16 1 H 1.0951688 6 6 C 17 1 H 1.1046471 5 6 C 18 1 H 1.0940107 5 6 C 19 1 H 1.1000967 2 6 C 20 1 H 1.0966533 2 6 C 21 1 H 1.1046918 3 6 C 22 1 H 1.0910566 3 6 C 23 1 H 1.1001703 1 7 N 25 6 C 1.4535483 24 6 C 25 6 C 1.5331330 27 6 C 28 6 C 1.3924350 28 6 C 29 6 C 1.3819235 29 6 C 30 6 C 1.3915220 31 6 C 32 17 Cl 1.8148252 30 6 C 33 6 C 1.3908940 27 6 C 34 6 C 1.3920382 33 6 C 34 6 C 1.3824564 7 7 N 36 6 C 1.4446093 35 6 C 36 6 C 1.5330988 38 6 C 39 6 C 1.3898213 39 6 C 40 6 C 1.3829158 40 6 C 41 6 C 1.3899910 42 6 C 43 17 Cl 1.8135563 41 6 C 44 6 C 1.3917795 38 6 C 45 6 C 1.3917052 44 6 C 45 6 C 1.3809258 9 7 N 47 6 C 1.4329463 46 6 C 47 6 C 1.5406354 47 6 C 48 6 C 1.5199411 48 6 C 49 6 C 1.4595517 49 6 C 50 6 C 1.4074066 50 6 C 51 6 C 1.3758604 51 6 C 52 6 C 1.3945458 52 6 C 53 6 C 1.4866990 52 6 C 55 6 C 1.3926022 49 6 C 56 6 C 1.4095487 55 6 C 56 6 C 1.3797099 24 6 C 57 1 H 1.0878239 24 6 C 58 1 H 1.0873332 24 6 C 59 1 H 1.0863127 25 6 C 60 1 H 1.0939270 26 6 C 61 1 H 1.0910753 26 6 C 62 1 H 1.0950742 28 6 C 63 1 H 1.0834346 29 6 C 64 1 H 1.0813236 31 6 C 65 1 H 1.0886222 31 6 C 66 1 H 1.0887228 33 6 C 67 1 H 1.0805775 34 6 C 68 1 H 1.0801577 (min) 35 6 C 69 1 H 1.0872588 35 6 C 70 1 H 1.0875796 35 6 C 71 1 H 1.0871350 36 6 C 72 1 H 1.0938766 37 6 C 73 1 H 1.0953380 37 6 C 74 1 H 1.0920402 39 6 C 75 1 H 1.0806350 40 6 C 76 1 H 1.0807315 42 6 C 77 1 H 1.0886780 42 6 C 78 1 H 1.0887180 44 6 C 79 1 H 1.0806428 45 6 C 80 1 H 1.0803609 46 6 C 81 1 H 1.0883607 46 6 C 82 1 H 1.0895312 46 6 C 83 1 H 1.0861727 47 6 C 84 1 H 1.1140256 8 42 Mo 85 1 H 1.5971151 48 6 C 86 1 H 1.0951025 50 6 C 87 1 H 1.0819365 51 6 C 88 1 H 1.0813857 53 6 C 89 1 H 1.0888735 53 6 C 90 1 H 1.0885798 55 6 C 91 1 H 1.0828385 56 6 C 92 1 H 1.0819242 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 47 1.0905269 1.1140256 1.0801577 6 C 6 C 27 1.4322541 1.5406354 1.3758604 6 C 7 N 9 1.4494894 1.4621949 1.4313571 6 C 17 Cl 2 1.8141908 1.8148252 1.8135563 1 H 42 Mo 1 1.5971151 1.5971151 1.5971151 7 N 42 Mo 3 1.9596706 1.9662359 1.9562618 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.42 7.96 14.17 15.74 17.12 24.65 eigval : 26.29 27.64 33.16 37.96 42.48 43.97 eigval : 46.92 55.78 65.35 79.14 80.49 89.75 eigval : 97.55 101.52 118.28 132.49 142.66 148.70 eigval : 156.39 174.37 181.01 188.68 192.77 198.45 eigval : 208.72 211.27 216.42 224.70 233.32 253.70 eigval : 263.09 272.02 275.47 283.87 290.12 301.89 eigval : 305.84 323.09 328.55 341.51 344.10 358.27 eigval : 369.76 371.08 373.26 375.95 380.60 383.00 eigval : 387.71 394.29 401.19 414.79 419.82 431.95 eigval : 437.42 448.18 468.67 478.61 498.60 518.23 eigval : 528.59 540.74 550.63 563.18 579.33 590.66 eigval : 605.74 610.20 611.11 633.48 641.02 642.11 eigval : 646.34 658.04 678.55 693.48 710.19 713.44 eigval : 746.59 761.72 784.11 795.22 801.86 808.14 eigval : 816.05 826.82 837.30 844.05 849.57 855.40 eigval : 861.79 873.94 874.74 876.54 881.40 889.07 eigval : 892.86 895.89 897.64 899.68 907.03 908.59 eigval : 913.36 916.44 917.11 919.56 929.76 930.72 eigval : 931.57 939.14 970.77 975.10 978.97 986.49 eigval : 996.25 1002.99 1010.13 1018.78 1020.55 1034.70 eigval : 1039.41 1044.25 1057.86 1061.41 1072.27 1074.81 eigval : 1080.41 1089.67 1098.04 1101.16 1104.11 1106.81 eigval : 1107.31 1108.78 1111.23 1128.33 1132.75 1143.57 eigval : 1145.56 1150.35 1152.91 1167.45 1187.53 1188.85 eigval : 1193.47 1195.47 1197.03 1202.20 1205.90 1207.41 eigval : 1208.82 1209.34 1213.99 1215.95 1218.57 1222.52 eigval : 1228.83 1240.83 1242.49 1246.10 1247.61 1251.65 eigval : 1257.82 1264.51 1265.62 1270.27 1281.46 1284.59 eigval : 1288.88 1305.36 1309.87 1311.33 1314.46 1325.64 eigval : 1326.52 1326.95 1329.35 1331.35 1335.29 1337.59 eigval : 1343.43 1345.53 1348.93 1350.97 1391.48 1397.68 eigval : 1400.57 1416.84 1418.11 1418.26 1426.17 1426.38 eigval : 1427.04 1449.10 1457.28 1460.49 1464.82 1466.95 eigval : 1477.21 1482.75 1485.03 1492.11 1492.75 1493.66 eigval : 1494.17 1496.70 1497.89 1505.58 1510.07 1512.57 eigval : 1540.09 1575.71 1579.84 1585.76 1599.96 1602.92 eigval : 1873.45 2675.62 2747.45 2791.06 2792.35 2853.83 eigval : 2870.31 2871.79 2875.90 2903.58 2911.41 2928.12 eigval : 2929.12 2932.32 2936.67 2937.91 2955.54 2962.90 eigval : 2968.93 2980.87 2986.38 2988.93 2989.72 2991.29 eigval : 2994.89 2995.11 2995.41 3003.62 3023.10 3027.26 eigval : 3028.00 3034.74 3037.01 3042.32 3044.16 3044.97 eigval : 3045.26 3049.34 3054.48 3058.50 3067.00 3067.49 eigval : 3068.84 3071.62 3073.16 3078.91 3084.47 3086.12 reduced masses (amu) 1: 23.80 2: 25.12 3: 22.87 4: 24.46 5: 21.53 6: 20.42 7: 23.49 8: 23.21 9: 26.00 10: 26.50 11: 19.66 12: 23.83 13: 15.45 14: 21.58 15: 19.67 16: 20.95 17: 13.18 18: 18.26 19: 15.54 20: 21.67 21: 13.50 22: 15.69 23: 20.73 24: 15.33 25: 11.66 26: 16.17 27: 15.41 28: 12.51 29: 23.18 30: 10.31 31: 11.58 32: 14.46 33: 13.14 34: 11.58 35: 16.78 36: 14.00 37: 16.57 38: 19.18 39: 14.22 40: 23.05 41: 22.85 42: 4.80 43: 15.02 44: 12.35 45: 11.66 46: 10.50 47: 9.12 48: 11.73 49: 20.73 50: 16.05 51: 21.73 52: 14.30 53: 15.21 54: 15.11 55: 14.74 56: 12.75 57: 11.63 58: 9.10 59: 11.08 60: 9.50 61: 10.53 62: 10.12 63: 12.94 64: 11.51 65: 10.04 66: 11.65 67: 11.77 68: 10.97 69: 13.07 70: 10.71 71: 12.31 72: 11.86 73: 10.62 74: 10.32 75: 10.98 76: 11.58 77: 9.85 78: 10.17 79: 10.83 80: 11.16 81: 11.13 82: 9.89 83: 12.04 84: 11.84 85: 10.01 86: 13.42 87: 12.87 88: 12.14 89: 12.53 90: 11.29 91: 8.96 92: 9.82 93: 9.96 94: 6.27 95: 5.33 96: 5.22 97: 5.60 98: 6.62 99: 8.15 100: 7.89 101: 6.45 102: 5.74 103: 7.10 104: 3.92 105: 3.61 106: 8.58 107: 9.16 108: 7.89 109: 5.38 110: 5.83 111: 5.92 112: 6.39 113: 3.45 114: 5.33 115: 5.04 116: 3.94 117: 3.00 118: 3.72 119: 4.00 120: 3.94 121: 4.68 122: 7.52 123: 6.79 124: 6.12 125: 7.85 126: 7.97 127: 7.51 128: 4.43 129: 8.08 130: 8.63 131: 8.65 132: 7.45 133: 7.22 134: 5.66 135: 6.72 136: 6.16 137: 5.82 138: 7.79 139: 8.67 140: 7.17 141: 7.80 142: 8.19 143: 6.96 144: 2.04 145: 2.78 146: 3.13 147: 7.18 148: 6.90 149: 6.15 150: 3.24 151: 2.70 152: 3.46 153: 6.95 154: 7.94 155: 4.59 156: 5.46 157: 3.17 158: 2.65 159: 2.31 160: 4.86 161: 4.07 162: 4.27 163: 4.18 164: 3.98 165: 4.09 166: 4.52 167: 5.61 168: 5.15 169: 9.24 170: 5.94 171: 5.90 172: 6.64 173: 4.81 174: 7.70 175: 7.46 176: 6.41 177: 6.56 178: 6.87 179: 3.47 180: 3.21 181: 4.61 182: 4.28 183: 3.92 184: 4.33 185: 3.68 186: 4.28 187: 5.10 188: 8.55 189: 10.53 190: 11.04 191: 3.92 192: 4.28 193: 3.70 194: 3.99 195: 7.53 196: 3.99 197: 3.04 198: 3.06 199: 3.15 200: 9.43 201: 9.54 202: 9.57 203: 2.26 204: 2.25 205: 2.28 206: 1.94 207: 2.29 208: 1.94 209: 2.09 210: 1.96 211: 8.45 212: 2.49 213: 2.27 214: 6.59 215: 4.06 216: 5.73 217: 5.41 218: 1.89 219: 1.62 220: 1.63 221: 1.65 222: 1.81 223: 11.40 224: 11.55 225: 11.55 226: 11.41 227: 11.50 228: 11.51 229: 2.14 230: 1.70 231: 1.80 232: 1.76 233: 1.75 234: 1.56 235: 1.73 236: 1.73 237: 1.72 238: 1.78 239: 1.64 240: 1.66 241: 1.73 242: 1.77 243: 1.74 244: 1.75 245: 1.72 246: 1.71 247: 1.72 248: 1.73 249: 1.55 250: 1.48 251: 1.47 252: 1.72 253: 2.04 254: 1.97 255: 2.05 256: 1.79 257: 1.84 258: 1.73 259: 1.89 260: 1.76 261: 1.74 262: 1.63 263: 1.68 264: 1.56 265: 1.73 266: 1.64 267: 1.77 268: 1.84 269: 1.85 270: 1.78 271: 1.87 272: 1.78 273: 1.78 274: 1.88 275: 1.88 276: 1.88 IR intensities (km·mol⁻¹) 1: 0.39 2: 0.03 3: 0.11 4: 0.15 5: 0.54 6: 0.52 7: 0.07 8: 0.42 9: 0.61 10: 0.45 11: 0.65 12: 1.58 13: 1.79 14: 0.78 15: 1.31 16: 1.84 17: 0.81 18: 0.84 19: 0.92 20: 0.24 21: 0.37 22: 0.84 23: 0.64 24: 3.26 25: 0.10 26: 0.86 27: 2.26 28: 2.78 29: 2.30 30: 3.16 31: 1.23 32: 1.82 33: 1.52 34: 0.49 35: 1.03 36: 2.71 37: 4.33 38: 0.67 39: 0.32 40: 5.40 41: 3.03 42: 0.99 43: 15.07 44: 0.35 45: 7.70 46: 5.27 47: 0.62 48: 4.25 49: 5.22 50: 12.69 51: 3.98 52: 17.31 53: 0.92 54: 9.38 55: 18.87 56: 17.91 57: 11.99 58: 0.10 59: 1.45 60: 1.53 61: 3.54 62: 4.13 63: 7.94 64: 9.75 65: 9.50 66: 11.22 67: 15.27 68: 7.98 69: 5.73 70: 16.86 71: 6.40 72: 78.26 73: 6.72 74: 16.62 75: 55.77 76: 38.56 77: 2.72 78: 11.88 79: 0.28 80: 0.04 81: 0.04 82: 6.36 83: 11.45 84: 9.70 85: 18.30 86: 9.92 87: 14.63 88: 38.11 89: 5.44 90: 1.99 91: 16.66 92: 6.77 93: 12.97 94: 21.96 95: 22.84 96: 63.50 97: 10.84 98: 8.95 99: 42.99 100: 6.33 101: 40.24 102: 13.70 103: 3.16 104: 0.37 105: 1.87 106: 0.54 107: 13.22 108: 6.90 109: 5.67 110: 4.83 111: 10.32 112: 13.42 113: 9.58 114: 9.56 115: 4.08 116: 3.45 117: 0.60 118: 1.49 119: 2.37 120: 2.03 121:170.95 122: 11.67 123: 3.87 124: 10.65 125: 50.55 126: 45.97 127: 25.50 128: 23.61 129: 0.65 130: 1.38 131: 0.48 132: 0.10 133: 6.94 134: 6.05 135: 15.05 136: 11.86 137: 3.31 138: 32.76 139: 69.05 140:105.93 141: 3.22 142: 49.52 143: 4.58 144: 2.25 145: 8.86 146: 12.79 147: 61.75 148: 54.46 149: 20.74 150: 6.41 151: 5.85 152: 10.48 153: 35.58 154: 67.30 155: 44.09 156: 7.84 157:178.78 158: 19.18 159: 1.85 160: 55.14 161: 18.23 162: 5.91 163: 51.01 164: 16.93 165: 18.44 166: 10.87 167: 15.94 168: 3.79 169: 25.76 170: 9.42 171: 27.17 172: 57.90 173: 13.09 174: 25.55 175: 1.85 176: 54.67 177: 58.70 178: 46.52 179: 2.45 180: 0.90 181: 11.41 182: 30.73 183: 9.52 184: 16.58 185: 12.46 186: 32.67 187: 1.76 188: 25.40 189: 2.70 190: 2.47 191: 20.35 192: 11.99 193: 38.11 194: 9.65 195: 27.36 196: 7.13 197: 3.68 198: 0.74 199: 3.69 200: 0.26 201: 2.63 202: 13.97 203: 0.43 204: 0.61 205: 0.41 206: 0.76 207: 2.75 208: 1.42 209: 2.54 210: 0.46 211: 47.19 212: 7.25 213: 0.44 214: 8.49 215: 5.20 216: 6.04 217: 10.06 218: 2.66 219: 1.05 220: 1.42 221: 4.51 222: 14.18 223: 2.29 224: 0.65 225: 0.22 226:375.92 227: 38.78 228: 43.17 229:523.21 230:250.26 231:189.03 232: 80.90 233: 76.47 234:157.84 235: 18.73 236: 23.67 237:303.63 238:134.96 239: 92.15 240: 57.19 241: 20.06 242: 27.05 243: 52.94 244: 56.16 245: 14.24 246: 45.85 247: 66.98 248: 60.82 249: 12.96 250: 10.09 251: 10.62 252: 17.05 253: 5.80 254: 8.65 255: 5.79 256: 78.25 257: 59.19 258: 54.59 259: 42.89 260: 47.59 261: 44.19 262: 80.63 263: 13.69 264: 87.25 265: 13.52 266: 11.44 267: 48.06 268: 88.43 269: 55.30 270: 18.97 271: 78.24 272: 38.97 273: 30.72 274:122.88 275: 16.06 276: 53.63 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 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 270 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.42 -3.02494 ( 0.00%) -1.85147 (100.00%) -1.85150 2 7.96 -2.52341 ( 0.06%) -1.60075 ( 99.94%) -1.60135 3 14.17 -2.18212 ( 0.64%) -1.43009 ( 99.36%) -1.43491 4 15.74 -2.11984 ( 0.97%) -1.39894 ( 99.03%) -1.40595 5 17.12 -2.07020 ( 1.35%) -1.37411 ( 98.65%) -1.38354 6 24.65 -1.85421 ( 5.58%) -1.26603 ( 94.42%) -1.29885 7 26.29 -1.81608 ( 7.10%) -1.24694 ( 92.90%) -1.28737 8 27.64 -1.78658 ( 8.54%) -1.23218 ( 91.46%) -1.27950 9 33.16 -1.67876 ( 16.22%) -1.17817 ( 83.78%) -1.25934 10 37.96 -1.59897 ( 24.93%) -1.13818 ( 75.07%) -1.25306 11 42.48 -1.53245 ( 34.26%) -1.10481 ( 65.74%) -1.25131 12 43.97 -1.51216 ( 37.42%) -1.09463 ( 62.58%) -1.25086 13 46.92 -1.47385 ( 43.67%) -1.07540 ( 56.33%) -1.24940 14 55.78 -1.37181 ( 60.77%) -1.02412 ( 39.23%) -1.23542 15 65.35 -1.27869 ( 74.48%) -0.97723 ( 25.52%) -1.20175 16 79.14 -1.16636 ( 86.26%) -0.92050 ( 13.74%) -1.13257 17 80.49 -1.15647 ( 87.04%) -0.91549 ( 12.96%) -1.12524 18 89.75 -1.09285 ( 91.21%) -0.88323 ( 8.79%) -1.07443 19 97.55 -1.04435 ( 93.54%) -0.85857 ( 6.46%) -1.03236 20 101.52 -1.02115 ( 94.44%) -0.84675 ( 5.56%) -1.01146 21 118.28 -0.93268 ( 96.91%) -0.80147 ( 3.09%) -0.92862 22 132.49 -0.86747 ( 98.01%) -0.76786 ( 1.99%) -0.86549 23 142.66 -0.82523 ( 98.51%) -0.74595 ( 1.49%) -0.82405 24 148.70 -0.80168 ( 98.74%) -0.73368 ( 1.26%) -0.80082 25 156.39 -0.77312 ( 98.97%) -0.71874 ( 1.03%) -0.77256 26 174.37 -0.71193 ( 99.33%) -0.68649 ( 0.67%) -0.71176 27 181.01 -0.69111 ( 99.42%) -0.67543 ( 0.58%) -0.69102 28 188.68 -0.66809 ( 99.51%) -0.66313 ( 0.49%) -0.66806 29 192.77 -0.65623 ( 99.55%) -0.65677 ( 0.45%) -0.65623 30 198.45 -0.64024 ( 99.60%) -0.64817 ( 0.40%) -0.64027 31 208.72 -0.61265 ( 99.67%) -0.63323 ( 0.33%) -0.61272 32 211.27 -0.60603 ( 99.69%) -0.62963 ( 0.31%) -0.60611 33 216.42 -0.59298 ( 99.72%) -0.62250 ( 0.28%) -0.59306 34 224.70 -0.57272 ( 99.76%) -0.61138 ( 0.24%) -0.57281 35 233.32 -0.55254 ( 99.79%) -0.60022 ( 0.21%) -0.55264 36 253.70 -0.50827 ( 99.85%) -0.57542 ( 0.15%) -0.50837 37 263.09 -0.48932 ( 99.87%) -0.56465 ( 0.13%) -0.48942 38 272.02 -0.47208 ( 99.89%) -0.55476 ( 0.11%) -0.47217 39 275.47 -0.46559 ( 99.89%) -0.55102 ( 0.11%) -0.46569 40 283.87 -0.45028 ( 99.90%) -0.54213 ( 0.10%) -0.45037 41 290.12 -0.43925 ( 99.91%) -0.53567 ( 0.09%) -0.43933 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.468E+24 26881.678 157.381 172.673 ROT 0.980E+08 888.752 2.981 39.546 INT 0.458E+32 27770.431 160.362 212.219 TR 0.194E+29 1481.254 4.968 45.660 TOT 29251.6845 165.3301 257.8790 1078.9658 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.466155E-01 0.800108E+00 0.122527E+00 0.677582E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -128.511076348337 Eh :: ::.................................................:: :: total energy -129.188657873502 Eh :: :: zero point energy 0.753492645368 Eh :: :: G(RRHO) w/o ZPVE -0.075911120202 Eh :: :: G(RRHO) contrib. 0.677581525166 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -129.188657873502 Eh | | TOTAL ENTHALPY -128.388549701654 Eh | | TOTAL FREE ENERGY -128.511076348337 Eh | | GRADIENT NORM 0.000130400108 Eh/α | | HOMO-LUMO GAP 1.036913766644 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:19.058 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 44.175 sec * cpu-time: 0 d, 0 h, 5 min, 49.154 sec * ratio c/w: 7.904 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.074 sec * cpu-time: 0 d, 0 h, 0 min, 0.590 sec * ratio c/w: 7.976 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 22.754 sec * cpu-time: 0 d, 0 h, 3 min, 1.929 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.981 sec * cpu-time: 0 d, 0 h, 2 min, 44.406 sec * ratio c/w: 7.836 speedup