----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:51.692 ------------------------------------------------- | 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 ######################################################################## [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 233 : : # atomic orbitals 232 : : # shells 134 : : # 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 -130.2208252 -0.130221E+03 0.300E-05 0.15 0.0 T 2 -130.2208252 0.142563E-09 0.928E-05 0.15 116.2 T 3 -130.2208252 -0.147452E-09 0.252E-05 0.15 428.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6871680 -18.6988 ... ... ... ... 114 2.0000 -0.3725525 -10.1377 115 2.0000 -0.3668939 -9.9837 116 2.0000 -0.3660396 -9.9604 117 2.0000 -0.3607933 -9.8177 118 2.0000 -0.3506915 -9.5428 119 2.0000 -0.3266846 -8.8895 120 0.9489 -0.2967202 -8.0742 (HOMO) 121 0.0494 -0.2911355 -7.9222 (LUMO) 122 0.0018 -0.2879303 -7.8350 123 -0.2564451 -6.9782 124 -0.2547619 -6.9324 125 -0.2520721 -6.8592 ... ... ... 232 1.6262641 44.2529 ------------------------------------------------------------- HL-Gap 0.0055847 Eh 0.1520 eV Fermi-level -0.3028246 Eh -8.2403 eV SCC (total) 0 d, 0 h, 0 min, 0.065 sec SCC setup ... 0 min, 0.002 sec ( 3.097%) Dispersion ... 0 min, 0.001 sec ( 2.198%) classical contributions ... 0 min, 0.000 sec ( 0.218%) integral evaluation ... 0 min, 0.009 sec ( 13.512%) iterations ... 0 min, 0.022 sec ( 33.698%) molecular gradient ... 0 min, 0.030 sec ( 45.931%) printout ... 0 min, 0.001 sec ( 1.314%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.469108075666 Eh :: :: total w/o Gsasa/hb -128.429486136024 Eh :: :: gradient norm 0.088775604269 Eh/a0 :: :: HOMO-LUMO gap 0.151966357556 eV :: ::.................................................:: :: SCC energy -130.220825175333 Eh :: :: -> isotropic ES 0.132302604528 Eh :: :: -> anisotropic ES 0.026086997612 Eh :: :: -> anisotropic XC 0.094581051928 Eh :: :: -> dispersion -0.131248515302 Eh :: :: -> Gsolv -0.062620262764 Eh :: :: -> Gelec -0.022998323122 Eh :: :: -> Gsasa -0.044145819514 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.744280451194 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000410 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : 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 9.9134632186780713E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010054 0.010153 0.010266 0.010276 0.010420 0.010614 0.010719 0.011005 0.011114 0.011414 0.011853 Highest eigenvalues 1.972355 2.066858 2.069435 2.100369 2.125472 2.128830 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -130.2208252 -0.130221E+03 0.166E-05 0.15 0.0 T 2 -130.2208252 0.282796E-10 0.415E-05 0.15 259.8 T 3 -130.2208252 -0.217142E-10 0.281E-05 0.15 383.5 T SCC iter. ... 0 min, 0.020 sec gradient ... 0 min, 0.030 sec * total energy : -128.4691081 Eh change 0.5911716E-11 Eh gradient norm : 0.0887757 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4977786 α lambda -0.2869910E-01 maximum displ.: 0.2013179 α in ANC's #46, #34, #49, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -130.3264050 -0.130326E+03 0.261E-01 0.21 0.0 T 2 -130.3007992 0.256057E-01 0.112E+00 0.06 1.0 T 3 -130.3270906 -0.262914E-01 0.191E-01 0.18 1.0 T 4 -130.3264916 0.599035E-03 0.202E-01 0.21 1.0 T 5 -130.3269179 -0.426334E-03 0.138E-01 0.20 1.0 T 6 -130.3270886 -0.170712E-03 0.908E-02 0.19 1.0 T 7 -130.3271530 -0.644104E-04 0.569E-02 0.18 1.0 T 8 -130.3272087 -0.556577E-04 0.174E-02 0.17 1.0 T 9 -130.3272139 -0.515565E-05 0.670E-03 0.17 1.6 T 10 -130.3272142 -0.354086E-06 0.478E-03 0.17 2.3 T 11 -130.3272146 -0.378781E-06 0.228E-03 0.17 4.7 T 12 -130.3272145 0.966760E-07 0.305E-03 0.17 3.5 T 13 -130.3272147 -0.164726E-06 0.146E-03 0.17 7.4 T 14 -130.3272147 -0.282785E-07 0.553E-04 0.17 19.5 T 15 -130.3272147 -0.649030E-08 0.154E-04 0.17 70.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.030 sec * total energy : -128.4904305 Eh change -0.2132243E-01 Eh gradient norm : 0.0381458 Eh/α predicted -0.1790649E-01 ( -16.02%) displ. norm : 0.5576657 α lambda -0.1376829E-01 maximum displ.: 0.2817722 α in ANC's #46, #34, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -130.3905295 -0.130391E+03 0.294E-01 0.16 0.0 T 2 -130.3863991 0.413038E-02 0.677E-01 0.31 1.0 T 3 -130.3914220 -0.502291E-02 0.107E-01 0.18 1.0 T 4 -130.3914363 -0.143381E-04 0.103E-01 0.18 1.0 T 5 -130.3913966 0.396858E-04 0.587E-02 0.17 1.0 T 6 -130.3914243 -0.276311E-04 0.438E-02 0.19 1.0 T 7 -130.3914704 -0.461578E-04 0.874E-03 0.18 1.2 T 8 -130.3914696 0.873273E-06 0.979E-03 0.18 1.1 T 9 -130.3914707 -0.118319E-05 0.452E-03 0.18 2.4 T 10 -130.3914707 0.778826E-08 0.283E-03 0.18 3.8 T 11 -130.3914710 -0.223922E-06 0.556E-04 0.18 19.4 T 12 -130.3914710 -0.270933E-08 0.548E-04 0.18 19.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -128.4990411 Eh change -0.8610570E-02 Eh gradient norm : 0.0195231 Eh/α predicted -0.9025051E-02 ( 4.81%) displ. norm : 0.3953558 α lambda -0.3623545E-02 maximum displ.: 0.1385737 α in ANC's #20, #17, #46, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -130.4006178 -0.130401E+03 0.345E-01 0.12 0.0 T 2 -130.3877601 0.128577E-01 0.106E+00 0.49 1.0 T 3 -130.4012981 -0.135380E-01 0.279E-01 0.27 1.0 T 4 -130.4033570 -0.205891E-02 0.834E-02 0.17 1.0 T 5 -130.4034405 -0.835054E-04 0.372E-02 0.17 1.0 T 6 -130.4032538 0.186659E-03 0.954E-02 0.15 1.0 T 7 -130.4034395 -0.185675E-03 0.145E-02 0.18 1.0 T 8 -130.4034443 -0.480420E-05 0.411E-03 0.17 2.6 T 9 -130.4034445 -0.221862E-06 0.300E-03 0.17 3.6 T 10 -130.4034444 0.139794E-06 0.257E-03 0.17 4.2 T 11 -130.4034446 -0.151692E-06 0.117E-03 0.17 9.2 T 12 -130.4034446 -0.237004E-07 0.699E-04 0.17 15.4 T 13 -130.4034446 -0.923993E-08 0.105E-04 0.17 102.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -128.5016537 Eh change -0.2612632E-02 Eh gradient norm : 0.0132740 Eh/α predicted -0.2095192E-02 ( -19.81%) displ. norm : 0.4176318 α lambda -0.2126225E-02 maximum displ.: 0.1560444 α in ANC's #17, #12, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -130.4005739 -0.130401E+03 0.354E-01 0.11 0.0 T 2 -130.3839160 0.166580E-01 0.115E+00 0.53 1.0 T 3 -130.4007345 -0.168185E-01 0.345E-01 0.29 1.0 T 4 -130.4042257 -0.349125E-02 0.775E-02 0.17 1.0 T 5 -130.4042220 0.369550E-05 0.440E-02 0.16 1.0 T 6 -130.4042236 -0.162636E-05 0.397E-02 0.16 1.0 T 7 -130.4042437 -0.200691E-04 0.223E-02 0.17 1.0 T 8 -130.4042544 -0.106540E-04 0.577E-03 0.16 1.9 T 9 -130.4042551 -0.781540E-06 0.474E-03 0.16 2.3 T 10 -130.4042552 -0.761934E-07 0.268E-03 0.16 4.0 T 11 -130.4042554 -0.148303E-06 0.118E-03 0.16 9.1 T 12 -130.4042554 -0.419546E-07 0.525E-04 0.16 20.6 T 13 -130.4042554 -0.363036E-08 0.223E-04 0.16 48.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -128.5030172 Eh change -0.1363528E-02 Eh gradient norm : 0.0077639 Eh/α predicted -0.1248545E-02 ( -8.43%) displ. norm : 0.3300318 α lambda -0.8632527E-03 maximum displ.: 0.1311810 α in ANC's #12, #13, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -130.4000947 -0.130400E+03 0.181E-01 0.13 0.0 T 2 -130.3945636 0.553109E-02 0.630E-01 0.31 1.0 T 3 -130.4003018 -0.573815E-02 0.132E-01 0.19 1.0 T 4 -130.4004549 -0.153155E-03 0.102E-01 0.13 1.0 T 5 -130.4007495 -0.294574E-03 0.452E-02 0.16 1.0 T 6 -130.4007745 -0.250046E-04 0.173E-02 0.15 1.0 T 7 -130.4007679 0.658181E-05 0.209E-02 0.16 1.0 T 8 -130.4007802 -0.123244E-04 0.192E-03 0.15 5.6 T 9 -130.4007802 0.143507E-07 0.247E-03 0.16 4.4 T 10 -130.4007803 -0.831576E-07 0.141E-03 0.16 7.7 T 11 -130.4007804 -0.556028E-07 0.497E-04 0.16 21.7 T 12 -130.4007804 -0.250526E-08 0.286E-04 0.16 37.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.031 sec * total energy : -128.5035711 Eh change -0.5538199E-03 Eh gradient norm : 0.0066174 Eh/α predicted -0.4786419E-03 ( -13.57%) displ. norm : 0.3343949 α lambda -0.5917983E-03 maximum displ.: 0.1543771 α in ANC's #13, #12, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -130.4009768 -0.130401E+03 0.101E-01 0.13 0.0 T 2 -130.3974767 0.350003E-02 0.412E-01 0.25 1.0 T 3 -130.4009085 -0.343177E-02 0.101E-01 0.18 1.0 T 4 -130.4003853 0.523186E-03 0.162E-01 0.12 1.0 T 5 -130.4012603 -0.874969E-03 0.317E-02 0.15 1.0 T 6 -130.4012564 0.385827E-05 0.339E-02 0.16 1.0 T 7 -130.4012932 -0.367474E-04 0.364E-03 0.15 3.0 T 8 -130.4012921 0.103736E-05 0.645E-03 0.15 1.7 T 9 -130.4012933 -0.111404E-05 0.315E-03 0.15 3.4 T 10 -130.4012935 -0.280659E-06 0.553E-04 0.15 19.5 T 11 -130.4012935 -0.900454E-08 0.346E-04 0.15 31.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.030 sec * total energy : -128.5040003 Eh change -0.4292451E-03 Eh gradient norm : 0.0055579 Eh/α predicted -0.3289926E-03 ( -23.36%) displ. norm : 0.3597069 α lambda -0.4855219E-03 maximum displ.: 0.1895378 α in ANC's #13, #5, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -130.4024462 -0.130402E+03 0.656E-02 0.15 0.0 T 2 -130.4024393 0.698519E-05 0.732E-02 0.15 1.0 T 3 -130.4024527 -0.134223E-04 0.344E-02 0.15 1.0 T 4 -130.4024320 0.206803E-04 0.413E-02 0.15 1.0 T 5 -130.4024510 -0.189754E-04 0.123E-02 0.15 1.0 T 6 -130.4024532 -0.219016E-05 0.764E-03 0.15 1.4 T 7 -130.4024554 -0.218956E-05 0.190E-03 0.15 5.7 T 8 -130.4024555 -0.108931E-06 0.797E-04 0.15 13.5 T 9 -130.4024555 -0.216289E-08 0.512E-04 0.15 21.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -128.5043592 Eh change -0.3588668E-03 Eh gradient norm : 0.0043520 Eh/α predicted -0.2741754E-03 ( -23.60%) displ. norm : 0.3272977 α lambda -0.3333929E-03 maximum displ.: 0.1724920 α in ANC's #13, #5, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -130.4044548 -0.130404E+03 0.538E-02 0.15 0.0 T 2 -130.4044343 0.204832E-04 0.493E-02 0.15 1.0 T 3 -130.4043372 0.970992E-04 0.736E-02 0.13 1.0 T 4 -130.4044463 -0.109112E-03 0.460E-02 0.15 1.0 T 5 -130.4044554 -0.904443E-05 0.149E-02 0.14 1.0 T 6 -130.4044609 -0.550839E-05 0.652E-03 0.15 1.7 T 7 -130.4044626 -0.174854E-05 0.111E-03 0.15 9.7 T 8 -130.4044626 -0.149339E-07 0.619E-04 0.15 17.4 T 9 -130.4044626 -0.401897E-08 0.598E-04 0.15 18.0 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -128.5046182 Eh change -0.2590088E-03 Eh gradient norm : 0.0037664 Eh/α predicted -0.1845540E-03 ( -28.75%) displ. norm : 0.3709191 α lambda -0.3096987E-03 maximum displ.: 0.1883408 α in ANC's #5, #13, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -130.4053492 -0.130405E+03 0.604E-02 0.15 0.0 T 2 -130.4052206 0.128644E-03 0.102E-01 0.14 1.0 T 3 -130.4052755 -0.549354E-04 0.679E-02 0.16 1.0 T 4 -130.4053206 -0.450598E-04 0.555E-02 0.14 1.0 T 5 -130.4053559 -0.353287E-04 0.134E-02 0.14 1.0 T 6 -130.4053598 -0.394254E-05 0.850E-03 0.15 1.3 T 7 -130.4053628 -0.291308E-05 0.140E-03 0.15 7.7 T 8 -130.4053628 -0.536890E-07 0.759E-04 0.15 14.2 T 9 -130.4053628 -0.133386E-07 0.450E-04 0.15 24.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -128.5048632 Eh change -0.2450731E-03 Eh gradient norm : 0.0037899 Eh/α predicted -0.1761540E-03 ( -28.12%) displ. norm : 0.4331437 α lambda -0.3089002E-03 maximum displ.: 0.2226221 α in ANC's #5, #13, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -130.4057160 -0.130406E+03 0.625E-02 0.14 0.0 T 2 -130.4050917 0.624370E-03 0.158E-01 0.18 1.0 T 3 -130.4057521 -0.660391E-03 0.358E-02 0.15 1.0 T 4 -130.4055806 0.171418E-03 0.735E-02 0.13 1.0 T 5 -130.4057525 -0.171869E-03 0.161E-02 0.14 1.0 T 6 -130.4057583 -0.575857E-05 0.591E-03 0.15 1.8 T 7 -130.4057593 -0.106167E-05 0.124E-03 0.14 8.7 T 8 -130.4057593 -0.955882E-08 0.854E-04 0.14 12.6 T 9 -130.4057594 -0.466380E-08 0.501E-04 0.14 21.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -128.5051052 Eh change -0.2419945E-03 Eh gradient norm : 0.0037230 Eh/α predicted -0.1834277E-03 ( -24.20%) displ. norm : 0.4476075 α lambda -0.2736564E-03 maximum displ.: 0.2334369 α in ANC's #5, #9, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -130.4050774 -0.130405E+03 0.577E-02 0.14 0.0 T 2 -130.4048626 0.214780E-03 0.101E-01 0.16 1.0 T 3 -130.4050417 -0.179073E-03 0.639E-02 0.13 1.0 T 4 -130.4050842 -0.425746E-04 0.380E-02 0.14 1.0 T 5 -130.4050777 0.655505E-05 0.221E-02 0.14 1.0 T 6 -130.4050916 -0.139612E-04 0.920E-03 0.14 1.2 T 7 -130.4050953 -0.366783E-05 0.125E-03 0.14 8.7 T 8 -130.4050953 -0.243063E-07 0.723E-04 0.14 14.9 T 9 -130.4050953 0.599337E-08 0.537E-04 0.14 20.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -128.5053166 Eh change -0.2114007E-03 Eh gradient norm : 0.0035769 Eh/α predicted -0.1642435E-03 ( -22.31%) displ. norm : 0.4151710 α lambda -0.2217039E-03 maximum displ.: 0.2175455 α in ANC's #5, #9, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -130.4052075 -0.130405E+03 0.675E-02 0.13 0.0 T 2 -130.4034385 0.176906E-02 0.275E-01 0.20 1.0 T 3 -130.4052220 -0.178359E-02 0.515E-02 0.15 1.0 T 4 -130.4049209 0.301146E-03 0.104E-01 0.12 1.0 T 5 -130.4053152 -0.394321E-03 0.232E-02 0.14 1.0 T 6 -130.4053241 -0.883631E-05 0.669E-03 0.14 1.6 T 7 -130.4053256 -0.149424E-05 0.177E-03 0.14 6.1 T 8 -130.4053257 -0.990860E-07 0.100E-03 0.14 10.8 T 9 -130.4053256 0.102124E-07 0.978E-04 0.14 11.0 T 10 -130.4053257 -0.191168E-07 0.431E-04 0.14 25.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -128.5054857 Eh change -0.1691044E-03 Eh gradient norm : 0.0031766 Eh/α predicted -0.1299594E-03 ( -23.15%) displ. norm : 0.3742675 α lambda -0.1696477E-03 maximum displ.: 0.1946655 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -130.4050901 -0.130405E+03 0.535E-02 0.13 0.0 T 2 -130.4041265 0.963539E-03 0.202E-01 0.18 1.0 T 3 -130.4051299 -0.100341E-02 0.279E-02 0.14 1.0 T 4 -130.4050979 0.320599E-04 0.402E-02 0.13 1.0 T 5 -130.4051445 -0.466711E-04 0.820E-03 0.14 1.3 T 6 -130.4051450 -0.510687E-06 0.462E-03 0.14 2.3 T 7 -130.4051456 -0.599537E-06 0.163E-03 0.14 6.6 T 8 -130.4051457 -0.785138E-07 0.708E-04 0.14 15.2 T 9 -130.4051457 -0.109491E-07 0.447E-04 0.14 24.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -128.5056159 Eh change -0.1301157E-03 Eh gradient norm : 0.0030552 Eh/α predicted -0.9670641E-04 ( -25.68%) displ. norm : 0.3364457 α lambda -0.1396173E-03 maximum displ.: 0.1693367 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -130.4057848 -0.130406E+03 0.518E-02 0.13 0.0 T 2 -130.4046226 0.116220E-02 0.222E-01 0.18 1.0 T 3 -130.4058173 -0.119472E-02 0.302E-02 0.14 1.0 T 4 -130.4057702 0.470837E-04 0.475E-02 0.13 1.0 T 5 -130.4058474 -0.772032E-04 0.921E-03 0.14 1.2 T 6 -130.4058489 -0.145384E-05 0.312E-03 0.13 3.5 T 7 -130.4058491 -0.190137E-06 0.122E-03 0.13 8.8 T 8 -130.4058491 0.351145E-08 0.123E-03 0.13 8.7 T 9 -130.4058491 -0.462275E-07 0.482E-04 0.13 22.4 T 10 -130.4058491 -0.214732E-08 0.351E-04 0.13 30.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -128.5057237 Eh change -0.1077984E-03 Eh gradient norm : 0.0030645 Eh/α predicted -0.7771250E-04 ( -27.91%) displ. norm : 0.3312726 α lambda -0.1259015E-03 maximum displ.: 0.1598100 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -130.4057927 -0.130406E+03 0.472E-02 0.13 0.0 T 2 -130.4050916 0.701067E-03 0.175E-01 0.16 1.0 T 3 -130.4058261 -0.734422E-03 0.266E-02 0.13 1.0 T 4 -130.4058219 0.416334E-05 0.233E-02 0.13 1.0 T 5 -130.4058222 -0.293378E-06 0.134E-02 0.13 1.0 T 6 -130.4058264 -0.421956E-05 0.796E-03 0.13 1.4 T 7 -130.4058288 -0.238222E-05 0.966E-04 0.13 11.2 T 8 -130.4058288 -0.284538E-08 0.688E-04 0.13 15.7 T 9 -130.4058288 -0.657326E-08 0.237E-04 0.13 45.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.031 sec * total energy : -128.5058226 Eh change -0.9892027E-04 Eh gradient norm : 0.0029133 Eh/α predicted -0.6986436E-04 ( -29.37%) displ. norm : 0.3398758 α lambda -0.1259319E-03 maximum displ.: 0.1579336 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -130.4062394 -0.130406E+03 0.449E-02 0.13 0.0 T 2 -130.4058167 0.422744E-03 0.140E-01 0.15 1.0 T 3 -130.4062545 -0.437785E-03 0.326E-02 0.13 1.0 T 4 -130.4062589 -0.445589E-05 0.232E-02 0.13 1.0 T 5 -130.4062490 0.991658E-05 0.173E-02 0.13 1.0 T 6 -130.4062591 -0.100353E-04 0.609E-03 0.13 1.8 T 7 -130.4062604 -0.131506E-05 0.150E-03 0.13 7.2 T 8 -130.4062604 -0.487099E-07 0.634E-04 0.13 17.0 T 9 -130.4062604 -0.132397E-08 0.426E-04 0.13 25.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -128.5059238 Eh change -0.1011714E-03 Eh gradient norm : 0.0030411 Eh/α predicted -0.7024054E-04 ( -30.57%) displ. norm : 0.3743536 α lambda -0.1368071E-03 maximum displ.: 0.1817543 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -130.4058500 -0.130406E+03 0.537E-02 0.12 0.0 T 2 -130.4053463 0.503748E-03 0.160E-01 0.16 1.0 T 3 -130.4058558 -0.509459E-03 0.452E-02 0.13 1.0 T 4 -130.4058728 -0.170122E-04 0.265E-02 0.13 1.0 T 5 -130.4058536 0.191709E-04 0.244E-02 0.12 1.0 T 6 -130.4058746 -0.210030E-04 0.504E-03 0.13 2.1 T 7 -130.4058752 -0.630437E-06 0.249E-03 0.13 4.3 T 8 -130.4058754 -0.163699E-06 0.886E-04 0.13 12.2 T 9 -130.4058754 -0.711958E-08 0.699E-04 0.13 15.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -128.5060366 Eh change -0.1128302E-03 Eh gradient norm : 0.0033264 Eh/α predicted -0.7799132E-04 ( -30.88%) displ. norm : 0.4181832 α lambda -0.1576375E-03 maximum displ.: 0.2092063 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -130.4055946 -0.130406E+03 0.586E-02 0.12 0.0 T 2 -130.4052868 0.307811E-03 0.139E-01 0.15 1.0 T 3 -130.4055488 -0.261976E-03 0.616E-02 0.12 1.0 T 4 -130.4055947 -0.458793E-04 0.390E-02 0.13 1.0 T 5 -130.4055892 0.551033E-05 0.251E-02 0.12 1.0 T 6 -130.4056110 -0.218265E-04 0.444E-03 0.13 2.4 T 7 -130.4056114 -0.366166E-06 0.254E-03 0.13 4.2 T 8 -130.4056115 -0.179690E-06 0.816E-04 0.13 13.2 T 9 -130.4056115 0.108685E-07 0.929E-04 0.13 11.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -128.5061670 Eh change -0.1304574E-03 Eh gradient norm : 0.0037503 Eh/α predicted -0.9260339E-04 ( -29.02%) displ. norm : 0.4566360 α lambda -0.1778741E-03 maximum displ.: 0.2342693 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -130.4048979 -0.130405E+03 0.696E-02 0.12 0.0 T 2 -130.4043125 0.585470E-03 0.187E-01 0.16 1.0 T 3 -130.4048725 -0.559990E-03 0.628E-02 0.12 1.0 T 4 -130.4049085 -0.360302E-04 0.435E-02 0.13 1.0 T 5 -130.4048841 0.243853E-04 0.357E-02 0.12 1.0 T 6 -130.4049275 -0.433407E-04 0.507E-03 0.13 2.1 T 7 -130.4049278 -0.394866E-06 0.377E-03 0.13 2.9 T 8 -130.4049283 -0.433557E-06 0.804E-04 0.13 13.4 T 9 -130.4049283 -0.107771E-07 0.638E-04 0.13 16.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -128.5063162 Eh change -0.1491894E-03 Eh gradient norm : 0.0038325 Eh/α predicted -0.1074829E-03 ( -27.96%) displ. norm : 0.5001848 α lambda -0.1996383E-03 maximum displ.: 0.2617170 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.6104958 α energy gain -0.3720815E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8956348211801329E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010063 0.010172 0.010296 0.010367 0.010444 0.010773 0.011002 0.011319 0.011502 0.011669 0.012261 Highest eigenvalues 2.081334 2.151383 2.159731 2.223052 2.241049 2.247479 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -130.4042501 -0.130404E+03 0.738E-02 0.12 0.0 T 2 -130.4038217 0.428392E-03 0.170E-01 0.15 1.0 T 3 -130.4041721 -0.350441E-03 0.769E-02 0.12 1.0 T 4 -130.4042336 -0.614937E-04 0.550E-02 0.13 1.0 T 5 -130.4042403 -0.670982E-05 0.313E-02 0.12 1.0 T 6 -130.4042720 -0.316342E-04 0.786E-03 0.13 1.4 T 7 -130.4042739 -0.197918E-05 0.341E-03 0.13 3.2 T 8 -130.4042743 -0.308408E-06 0.108E-03 0.13 10.0 T 9 -130.4042743 -0.893337E-08 0.922E-04 0.13 11.7 T 10 -130.4042743 -0.421806E-07 0.235E-04 0.13 45.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -128.5064814 Eh change -0.1651818E-03 Eh gradient norm : 0.0036616 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0592563 α lambda -0.1332593E-04 maximum displ.: 0.0231127 α in ANC's #2, #1, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -130.4058431 -0.130406E+03 0.110E-02 0.13 0.0 T 2 -130.4058432 -0.335102E-07 0.792E-03 0.13 1.4 T 3 -130.4058428 0.333780E-06 0.906E-03 0.13 1.2 T 4 -130.4058425 0.296217E-06 0.547E-03 0.13 2.0 T 5 -130.4058426 -0.101158E-06 0.623E-03 0.13 1.7 T 6 -130.4058434 -0.723756E-06 0.199E-03 0.13 5.4 T 7 -130.4058435 -0.141489E-06 0.517E-04 0.13 20.9 T 8 -130.4058435 -0.619659E-08 0.293E-04 0.13 36.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.031 sec * total energy : -128.5065402 Eh change -0.5879038E-04 Eh gradient norm : 0.0017312 Eh/α predicted -0.3556920E-04 ( -39.50%) displ. norm : 0.2587981 α lambda -0.1289089E-03 maximum displ.: 0.1093215 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -130.4083067 -0.130408E+03 0.409E-02 0.13 0.0 T 2 -130.4082906 0.160649E-04 0.372E-02 0.13 1.0 T 3 -130.4081345 0.156091E-03 0.899E-02 0.11 1.0 T 4 -130.4083052 -0.170683E-03 0.300E-02 0.13 1.0 T 5 -130.4083102 -0.504265E-05 0.603E-03 0.13 1.8 T 6 -130.4083095 0.722905E-06 0.594E-03 0.13 1.8 T 7 -130.4083106 -0.109907E-05 0.222E-03 0.13 4.9 T 8 -130.4083107 -0.124563E-06 0.122E-03 0.13 8.9 T 9 -130.4083108 -0.432188E-07 0.420E-04 0.13 25.6 T 10 -130.4083108 -0.520441E-08 0.164E-04 0.13 65.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -128.5066314 Eh change -0.9117896E-04 Eh gradient norm : 0.0038927 Eh/α predicted -0.6637367E-04 ( -27.21%) displ. norm : 0.0542562 α lambda -0.3383977E-04 maximum displ.: 0.0292809 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -130.4076741 -0.130408E+03 0.687E-03 0.13 0.0 T 2 -130.4076721 0.197876E-05 0.117E-02 0.13 1.0 T 3 -130.4076734 -0.128313E-05 0.704E-03 0.13 1.5 T 4 -130.4076733 0.799733E-07 0.684E-03 0.13 1.6 T 5 -130.4076742 -0.859162E-06 0.244E-03 0.13 4.4 T 6 -130.4076743 -0.127445E-06 0.797E-04 0.13 13.5 T 7 -130.4076743 -0.163489E-07 0.296E-04 0.13 36.5 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.031 sec * total energy : -128.5066620 Eh change -0.3062891E-04 Eh gradient norm : 0.0027768 Eh/α predicted -0.1697021E-04 ( -44.59%) displ. norm : 0.1997979 α lambda -0.1042716E-03 maximum displ.: 0.1061465 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -130.4058628 -0.130406E+03 0.243E-02 0.13 0.0 T 2 -130.4058604 0.247234E-05 0.203E-02 0.13 1.0 T 3 -130.4058390 0.213943E-04 0.317E-02 0.13 1.0 T 4 -130.4058508 -0.118690E-04 0.340E-02 0.12 1.0 T 5 -130.4058645 -0.136485E-04 0.429E-03 0.13 2.5 T 6 -130.4058643 0.243797E-06 0.480E-03 0.13 2.2 T 7 -130.4058650 -0.764082E-06 0.116E-03 0.13 9.3 T 8 -130.4058650 -0.267059E-07 0.532E-04 0.13 20.3 T 9 -130.4058650 -0.517832E-08 0.386E-04 0.13 28.0 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -128.5067362 Eh change -0.7415923E-04 Eh gradient norm : 0.0014688 Eh/α predicted -0.5421724E-04 ( -26.89%) displ. norm : 0.3070307 α lambda -0.5770354E-04 maximum displ.: 0.1658231 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -130.4045586 -0.130405E+03 0.345E-02 0.13 0.0 T 2 -130.4045546 0.399622E-05 0.293E-02 0.13 1.0 T 3 -130.4045268 0.278449E-04 0.393E-02 0.13 1.0 T 4 -130.4045016 0.252228E-04 0.604E-02 0.12 1.0 T 5 -130.4045610 -0.593743E-04 0.508E-03 0.13 2.1 T 6 -130.4045608 0.185786E-06 0.460E-03 0.13 2.3 T 7 -130.4045615 -0.700621E-06 0.178E-03 0.13 6.0 T 8 -130.4045616 -0.907117E-07 0.574E-04 0.13 18.8 T 9 -130.4045616 -0.269580E-09 0.527E-04 0.13 20.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -128.5067956 Eh change -0.5944567E-04 Eh gradient norm : 0.0038234 Eh/α predicted -0.3006086E-04 ( -49.43%) displ. norm : 0.1616803 α lambda -0.4866635E-04 maximum displ.: 0.0894876 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -130.4049458 -0.130405E+03 0.186E-02 0.13 0.0 T 2 -130.4049437 0.217812E-05 0.195E-02 0.13 1.0 T 3 -130.4049400 0.367327E-05 0.181E-02 0.13 1.0 T 4 -130.4049292 0.108368E-04 0.313E-02 0.12 1.0 T 5 -130.4049464 -0.172555E-04 0.197E-03 0.13 5.5 T 6 -130.4049465 -0.926494E-07 0.954E-04 0.13 11.3 T 7 -130.4049465 -0.277360E-07 0.582E-04 0.13 18.5 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.031 sec * total energy : -128.5068399 Eh change -0.4430904E-04 Eh gradient norm : 0.0033400 Eh/α predicted -0.2497361E-04 ( -43.64%) displ. norm : 0.3263525 α lambda -0.1101002E-03 maximum displ.: 0.1817011 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -130.4063953 -0.130406E+03 0.389E-02 0.13 0.0 T 2 -130.4063915 0.374180E-05 0.422E-02 0.13 1.0 T 3 -130.4063904 0.107164E-05 0.299E-02 0.12 1.0 T 4 -130.4063022 0.882586E-04 0.660E-02 0.14 1.0 T 5 -130.4063961 -0.939156E-04 0.588E-03 0.13 1.8 T 6 -130.4063971 -0.103200E-05 0.286E-03 0.13 3.8 T 7 -130.4063975 -0.351933E-06 0.881E-04 0.13 12.2 T 8 -130.4063975 -0.281136E-07 0.520E-04 0.13 20.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -128.5069299 Eh change -0.8996960E-04 Eh gradient norm : 0.0014377 Eh/α predicted -0.6091374E-04 ( -32.30%) displ. norm : 0.6071818 α lambda -0.1009725E-03 maximum displ.: 0.3433075 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -130.4067950 -0.130407E+03 0.801E-02 0.12 0.0 T 2 -130.4063662 0.428777E-03 0.171E-01 0.15 1.0 T 3 -130.4066834 -0.317113E-03 0.880E-02 0.12 1.0 T 4 -130.4067673 -0.838976E-04 0.639E-02 0.13 1.0 T 5 -130.4067901 -0.228167E-04 0.280E-02 0.12 1.0 T 6 -130.4068163 -0.262201E-04 0.817E-03 0.13 1.3 T 7 -130.4068186 -0.229373E-05 0.326E-03 0.13 3.3 T 8 -130.4068186 -0.542452E-07 0.252E-03 0.13 4.3 T 9 -130.4068189 -0.232075E-06 0.748E-04 0.13 14.4 T 10 -130.4068189 -0.256535E-07 0.332E-04 0.13 32.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -128.5070346 Eh change -0.1046774E-03 Eh gradient norm : 0.0024529 Eh/α predicted -0.5875930E-04 ( -43.87%) displ. norm : 0.2508540 α lambda -0.5187033E-04 maximum displ.: 0.1452400 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -130.4072006 -0.130407E+03 0.355E-02 0.12 0.0 T 2 -130.4069933 0.207222E-03 0.104E-01 0.14 1.0 T 3 -130.4072001 -0.206779E-03 0.290E-02 0.12 1.0 T 4 -130.4072072 -0.711707E-05 0.223E-02 0.13 1.0 T 5 -130.4072006 0.659179E-05 0.156E-02 0.12 1.0 T 6 -130.4072087 -0.804247E-05 0.393E-03 0.13 2.7 T 7 -130.4072093 -0.581352E-06 0.957E-04 0.13 11.3 T 8 -130.4072093 -0.311172E-08 0.668E-04 0.13 16.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -128.5070812 Eh change -0.4667446E-04 Eh gradient norm : 0.0022113 Eh/α predicted -0.2756868E-04 ( -40.93%) displ. norm : 0.3377205 α lambda -0.8625568E-04 maximum displ.: 0.1965541 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -130.4076691 -0.130408E+03 0.542E-02 0.12 0.0 T 2 -130.4070599 0.609237E-03 0.179E-01 0.15 1.0 T 3 -130.4076856 -0.625727E-03 0.384E-02 0.12 1.0 T 4 -130.4076924 -0.676481E-05 0.300E-02 0.13 1.0 T 5 -130.4076659 0.264461E-04 0.299E-02 0.12 1.0 T 6 -130.4076946 -0.286816E-04 0.753E-03 0.13 1.4 T 7 -130.4076965 -0.191019E-05 0.190E-03 0.13 5.7 T 8 -130.4076965 -0.500618E-07 0.961E-04 0.13 11.2 T 9 -130.4076965 0.295699E-09 0.862E-04 0.13 12.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -128.5071555 Eh change -0.7427683E-04 Eh gradient norm : 0.0013209 Eh/α predicted -0.4804761E-04 ( -35.31%) displ. norm : 0.6510016 α lambda -0.9933986E-04 maximum displ.: 0.3792216 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -130.4061119 -0.130406E+03 0.104E-01 0.12 0.0 T 2 -130.4043100 0.180185E-02 0.316E-01 0.17 1.0 T 3 -130.4061770 -0.186693E-02 0.716E-02 0.12 1.0 T 4 -130.4061928 -0.158846E-04 0.585E-02 0.13 1.0 T 5 -130.4060402 0.152611E-03 0.704E-02 0.11 1.0 T 6 -130.4061945 -0.154222E-03 0.204E-02 0.13 1.0 T 7 -130.4062082 -0.137118E-04 0.592E-03 0.12 1.8 T 8 -130.4062090 -0.847984E-06 0.193E-03 0.12 5.6 T 9 -130.4062091 -0.390939E-07 0.148E-03 0.12 7.3 T 10 -130.4062091 -0.965950E-07 0.322E-04 0.12 33.5 T 11 -130.4062091 -0.225180E-08 0.154E-04 0.12 69.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.030 sec * total energy : -128.5072588 Eh change -0.1032306E-03 Eh gradient norm : 0.0019344 Eh/α predicted -0.5903487E-04 ( -42.81%) displ. norm : 0.3594328 α lambda -0.4244670E-04 maximum displ.: 0.2113003 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -130.4064221 -0.130406E+03 0.514E-02 0.12 0.0 T 2 -130.4061098 0.312307E-03 0.138E-01 0.14 1.0 T 3 -130.4063873 -0.277549E-03 0.571E-02 0.12 1.0 T 4 -130.4064288 -0.414885E-04 0.301E-02 0.13 1.0 T 5 -130.4064069 0.218905E-04 0.295E-02 0.12 1.0 T 6 -130.4064353 -0.284098E-04 0.807E-03 0.13 1.3 T 7 -130.4064376 -0.226109E-05 0.204E-03 0.12 5.3 T 8 -130.4064376 -0.308980E-07 0.145E-03 0.12 7.4 T 9 -130.4064377 -0.650555E-07 0.553E-04 0.12 19.5 T 10 -130.4064377 -0.122685E-07 0.137E-04 0.12 78.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -128.5073103 Eh change -0.5156594E-04 Eh gradient norm : 0.0017926 Eh/α predicted -0.2244292E-04 ( -56.48%) displ. norm : 0.3825806 α lambda -0.5347440E-04 maximum displ.: 0.2245614 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -130.4069942 -0.130407E+03 0.469E-02 0.12 0.0 T 2 -130.4069307 0.635434E-04 0.782E-02 0.13 1.0 T 3 -130.4069228 0.783973E-05 0.647E-02 0.12 1.0 T 4 -130.4069808 -0.579765E-04 0.378E-02 0.13 1.0 T 5 -130.4069840 -0.319874E-05 0.210E-02 0.12 1.0 T 6 -130.4069979 -0.139393E-04 0.821E-03 0.12 1.3 T 7 -130.4070007 -0.279289E-05 0.101E-03 0.12 10.7 T 8 -130.4070007 0.334881E-07 0.130E-03 0.12 8.3 T 9 -130.4070008 -0.512914E-07 0.333E-04 0.12 32.4 T 10 -130.4070008 -0.428309E-08 0.156E-04 0.12 68.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -128.5073758 Eh change -0.6550288E-04 Eh gradient norm : 0.0013393 Eh/α predicted -0.2847810E-04 ( -56.52%) displ. norm : 0.4702384 α lambda -0.6380778E-04 maximum displ.: 0.2809766 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -130.4064455 -0.130406E+03 0.578E-02 0.12 0.0 T 2 -130.4062625 0.182972E-03 0.118E-01 0.14 1.0 T 3 -130.4063483 -0.858392E-04 0.776E-02 0.11 1.0 T 4 -130.4064375 -0.891264E-04 0.404E-02 0.12 1.0 T 5 -130.4064186 0.189216E-04 0.330E-02 0.11 1.0 T 6 -130.4064544 -0.358228E-04 0.101E-02 0.12 1.1 T 7 -130.4064587 -0.433741E-05 0.218E-03 0.12 4.9 T 8 -130.4064587 -0.234030E-07 0.164E-03 0.12 6.6 T 9 -130.4064588 -0.980642E-07 0.467E-04 0.12 23.1 T 10 -130.4064588 -0.332653E-08 0.174E-04 0.12 61.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -128.5074497 Eh change -0.7385131E-04 Eh gradient norm : 0.0014953 Eh/α predicted -0.3504418E-04 ( -52.55%) displ. norm : 0.4415356 α lambda -0.5755575E-04 maximum displ.: 0.2676064 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -130.4064834 -0.130406E+03 0.549E-02 0.11 0.0 T 2 -130.4056624 0.821010E-03 0.191E-01 0.15 1.0 T 3 -130.4065139 -0.851590E-03 0.329E-02 0.12 1.0 T 4 -130.4064936 0.203764E-04 0.391E-02 0.11 1.0 T 5 -130.4064898 0.372440E-05 0.283E-02 0.12 1.0 T 6 -130.4065158 -0.259555E-04 0.875E-03 0.12 1.2 T 7 -130.4065187 -0.290856E-05 0.228E-03 0.12 4.7 T 8 -130.4065189 -0.196147E-06 0.104E-03 0.12 10.4 T 9 -130.4065189 -0.103122E-07 0.949E-04 0.12 11.4 T 10 -130.4065189 -0.303620E-07 0.286E-04 0.12 37.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.031 sec * total energy : -128.5075173 Eh change -0.6759317E-04 Eh gradient norm : 0.0016350 Eh/α predicted -0.3127575E-04 ( -53.73%) displ. norm : 0.4119646 α lambda -0.5086238E-04 maximum displ.: 0.2539565 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -130.4066729 -0.130407E+03 0.558E-02 0.11 0.0 T 2 -130.4053766 0.129631E-02 0.239E-01 0.16 1.0 T 3 -130.4066995 -0.132295E-02 0.355E-02 0.12 1.0 T 4 -130.4066698 0.297365E-04 0.460E-02 0.11 1.0 T 5 -130.4067063 -0.365215E-04 0.237E-02 0.12 1.0 T 6 -130.4067275 -0.212105E-04 0.506E-03 0.12 2.1 T 7 -130.4067284 -0.866854E-06 0.173E-03 0.12 6.2 T 8 -130.4067284 -0.552917E-07 0.524E-04 0.12 20.6 T 9 -130.4067284 -0.217622E-08 0.268E-04 0.12 40.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -128.5075789 Eh change -0.6164164E-04 Eh gradient norm : 0.0014266 Eh/α predicted -0.2735429E-04 ( -55.62%) displ. norm : 0.3959979 α lambda -0.4769666E-04 maximum displ.: 0.2488639 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -130.4066284 -0.130407E+03 0.742E-02 0.10 0.0 T 2 -130.4033914 0.323700E-02 0.379E-01 0.19 1.0 T 3 -130.4065801 -0.318872E-02 0.759E-02 0.13 1.0 T 4 -130.4064572 0.122896E-03 0.940E-02 0.10 1.0 T 5 -130.4067409 -0.283765E-03 0.344E-02 0.12 1.0 T 6 -130.4067858 -0.448885E-04 0.107E-02 0.12 1.0 T 7 -130.4067896 -0.379476E-05 0.379E-03 0.12 2.8 T 8 -130.4067899 -0.256420E-06 0.763E-04 0.12 14.1 T 9 -130.4067899 0.127771E-07 0.984E-04 0.12 11.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -128.5076357 Eh change -0.5683938E-04 Eh gradient norm : 0.0011654 Eh/α predicted -0.2551564E-04 ( -55.11%) displ. norm : 0.3948973 α lambda -0.4534572E-04 maximum displ.: 0.2516484 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -130.4067671 -0.130407E+03 0.716E-02 0.10 0.0 T 2 -130.4035377 0.322939E-02 0.373E-01 0.19 1.0 T 3 -130.4066830 -0.314531E-02 0.799E-02 0.13 1.0 T 4 -130.4063912 0.291781E-03 0.116E-01 0.09 1.0 T 5 -130.4068461 -0.454898E-03 0.436E-02 0.11 1.0 T 6 -130.4069126 -0.665130E-04 0.186E-02 0.12 1.0 T 7 -130.4069244 -0.117861E-04 0.542E-03 0.11 2.0 T 8 -130.4069250 -0.567572E-06 0.256E-03 0.11 4.2 T 9 -130.4069251 -0.146967E-06 0.173E-03 0.11 6.2 T 10 -130.4069252 -0.897614E-07 0.403E-04 0.11 26.7 T 11 -130.4069252 -0.387416E-09 0.236E-04 0.11 45.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.031 sec * total energy : -128.5076869 Eh change -0.5113624E-04 Eh gradient norm : 0.0013766 Eh/α predicted -0.2424695E-04 ( -52.58%) displ. norm : 0.3640026 α lambda -0.3966230E-04 maximum displ.: 0.2354083 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -130.4067157 -0.130407E+03 0.672E-02 0.10 0.0 T 2 -130.4036346 0.308109E-02 0.363E-01 0.18 1.0 T 3 -130.4066301 -0.299550E-02 0.778E-02 0.13 1.0 T 4 -130.4064038 0.226279E-03 0.107E-01 0.09 1.0 T 5 -130.4067775 -0.373703E-03 0.449E-02 0.11 1.0 T 6 -130.4068498 -0.722817E-04 0.157E-02 0.11 1.0 T 7 -130.4068573 -0.756281E-05 0.690E-03 0.11 1.6 T 8 -130.4068587 -0.135646E-05 0.218E-03 0.11 4.9 T 9 -130.4068588 -0.108045E-06 0.128E-03 0.11 8.4 T 10 -130.4068589 -0.509133E-07 0.337E-04 0.11 32.0 T 11 -130.4068589 -0.900258E-09 0.938E-05 0.11 115.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.031 sec * total energy : -128.5077335 Eh change -0.4666857E-04 Eh gradient norm : 0.0014293 Eh/α predicted -0.2099977E-04 ( -55.00%) displ. norm : 0.3608889 α lambda -0.3863605E-04 maximum displ.: 0.2346557 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -130.4068076 -0.130407E+03 0.715E-02 0.10 0.0 T 2 -130.4033097 0.349791E-02 0.385E-01 0.19 1.0 T 3 -130.4066879 -0.337815E-02 0.853E-02 0.13 1.0 T 4 -130.4063839 0.304010E-03 0.120E-01 0.08 1.0 T 5 -130.4068016 -0.417707E-03 0.666E-02 0.10 1.0 T 6 -130.4069639 -0.162352E-03 0.160E-02 0.11 1.0 T 7 -130.4069689 -0.501957E-05 0.111E-02 0.11 1.0 T 8 -130.4069730 -0.405870E-05 0.311E-03 0.11 3.5 T 9 -130.4069732 -0.233260E-06 0.185E-03 0.11 5.8 T 10 -130.4069733 -0.110203E-06 0.380E-04 0.11 28.4 T 11 -130.4069734 -0.263037E-08 0.965E-05 0.11 111.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.031 sec * total energy : -128.5077804 Eh change -0.4681375E-04 Eh gradient norm : 0.0013725 Eh/α predicted -0.2043724E-04 ( -56.34%) displ. norm : 0.4013312 α lambda -0.4102658E-04 maximum displ.: 0.2618611 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -130.4062781 -0.130406E+03 0.571E-02 0.10 0.0 T 2 -130.4044805 0.179760E-02 0.268E-01 0.16 1.0 T 3 -130.4062404 -0.175997E-02 0.534E-02 0.12 1.0 T 4 -130.4057966 0.443837E-03 0.115E-01 0.08 1.0 T 5 -130.4062873 -0.490702E-03 0.347E-02 0.11 1.0 T 6 -130.4063484 -0.611560E-04 0.763E-03 0.11 1.4 T 7 -130.4063474 0.107579E-05 0.931E-03 0.11 1.2 T 8 -130.4063504 -0.307775E-05 0.144E-03 0.11 7.5 T 9 -130.4063505 -0.468322E-07 0.810E-04 0.11 13.3 T 10 -130.4063505 -0.184411E-07 0.241E-04 0.11 44.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -128.5078273 Eh change -0.4697934E-04 Eh gradient norm : 0.0010965 Eh/α predicted -0.2198351E-04 ( -53.21%) displ. norm : 0.3625831 α lambda -0.3082141E-04 maximum displ.: 0.2371237 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.7336371 α energy gain -0.1511115E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9242109153460049E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010153 0.010290 0.010401 0.010481 0.010845 0.011127 0.011372 0.011570 0.011644 0.012316 Highest eigenvalues 2.085324 2.151754 2.155893 2.226708 2.244733 2.244858 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -130.4063044 -0.130406E+03 0.514E-02 0.10 0.0 T 2 -130.4049750 0.132938E-02 0.228E-01 0.15 1.0 T 3 -130.4062917 -0.131670E-02 0.403E-02 0.12 1.0 T 4 -130.4058718 0.419933E-03 0.108E-01 0.08 1.0 T 5 -130.4063063 -0.434542E-03 0.274E-02 0.11 1.0 T 6 -130.4063524 -0.460076E-04 0.587E-03 0.11 1.8 T 7 -130.4063512 0.111035E-05 0.782E-03 0.11 1.4 T 8 -130.4063535 -0.225698E-05 0.648E-04 0.11 16.6 T 9 -130.4063535 0.196880E-08 0.696E-04 0.11 15.5 T 10 -130.4063535 -0.136033E-07 0.269E-04 0.11 40.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -128.5078620 Eh change -0.3467300E-04 Eh gradient norm : 0.0010503 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0403645 α lambda -0.1076664E-05 maximum displ.: 0.0160649 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -130.4070411 -0.130407E+03 0.100E-02 0.11 0.0 T 2 -130.4069726 0.684106E-04 0.507E-02 0.10 1.0 T 3 -130.4070413 -0.686195E-04 0.713E-03 0.10 1.5 T 4 -130.4070252 0.161007E-04 0.202E-02 0.11 1.0 T 5 -130.4070414 -0.162845E-04 0.629E-03 0.11 1.7 T 6 -130.4070427 -0.123489E-05 0.119E-03 0.11 9.1 T 7 -130.4070427 -0.529294E-07 0.351E-04 0.11 30.7 T 8 -130.4070427 -0.209667E-08 0.877E-05 0.11 122.9 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.030 sec * total energy : -128.5078761 Eh change -0.1406181E-04 Eh gradient norm : 0.0004826 Eh/α predicted -0.5649967E-05 ( -59.82%) displ. norm : 0.1601612 α lambda -0.3211710E-04 maximum displ.: 0.0646876 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -130.4077109 -0.130408E+03 0.331E-02 0.11 0.0 T 2 -130.4071482 0.562728E-03 0.145E-01 0.09 1.0 T 3 -130.4077201 -0.571892E-03 0.179E-02 0.10 1.0 T 4 -130.4075954 0.124626E-03 0.564E-02 0.12 1.0 T 5 -130.4077141 -0.118634E-03 0.172E-02 0.11 1.0 T 6 -130.4077237 -0.963433E-05 0.192E-03 0.11 5.6 T 7 -130.4077239 -0.183963E-06 0.113E-03 0.11 9.6 T 8 -130.4077239 -0.482497E-07 0.497E-04 0.11 21.7 T 9 -130.4077239 -0.472258E-08 0.357E-04 0.11 30.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -128.5079083 Eh change -0.3222047E-04 Eh gradient norm : 0.0014414 Eh/α predicted -0.1624391E-04 ( -49.59%) displ. norm : 0.1372640 α lambda -0.1685859E-04 maximum displ.: 0.0620102 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -130.4070885 -0.130407E+03 0.252E-02 0.11 0.0 T 2 -130.4069351 0.153375E-03 0.749E-02 0.10 1.0 T 3 -130.4070919 -0.156804E-03 0.161E-02 0.11 1.0 T 4 -130.4070202 0.717419E-04 0.437E-02 0.12 1.0 T 5 -130.4070859 -0.657185E-04 0.133E-02 0.11 1.0 T 6 -130.4070922 -0.631859E-05 0.260E-03 0.11 4.2 T 7 -130.4070925 -0.316867E-06 0.521E-04 0.11 20.7 T 8 -130.4070925 -0.352011E-08 0.538E-04 0.11 20.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.031 sec * total energy : -128.5079253 Eh change -0.1700782E-04 Eh gradient norm : 0.0011589 Eh/α predicted -0.8501687E-05 ( -50.01%) displ. norm : 0.1272512 α lambda -0.1389057E-04 maximum displ.: 0.0642760 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -130.4068620 -0.130407E+03 0.225E-02 0.11 0.0 T 2 -130.4067465 0.115513E-03 0.666E-02 0.10 1.0 T 3 -130.4068636 -0.117114E-03 0.158E-02 0.11 1.0 T 4 -130.4068297 0.338911E-04 0.303E-02 0.11 1.0 T 5 -130.4068642 -0.345402E-04 0.565E-03 0.11 1.9 T 6 -130.4068650 -0.791299E-06 0.225E-03 0.11 4.8 T 7 -130.4068652 -0.177723E-06 0.631E-04 0.11 17.1 T 8 -130.4068652 0.118859E-07 0.718E-04 0.11 15.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.031 sec * total energy : -128.5079413 Eh change -0.1603676E-04 Eh gradient norm : 0.0006724 Eh/α predicted -0.7000774E-05 ( -56.35%) displ. norm : 0.1603674 α lambda -0.1849220E-04 maximum displ.: 0.0867838 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -130.4066532 -0.130407E+03 0.271E-02 0.11 0.0 T 2 -130.4065729 0.802830E-04 0.541E-02 0.10 1.0 T 3 -130.4066427 -0.697448E-04 0.305E-02 0.11 1.0 T 4 -130.4065794 0.633190E-04 0.433E-02 0.12 1.0 T 5 -130.4066539 -0.745455E-04 0.730E-03 0.11 1.5 T 6 -130.4066556 -0.173987E-05 0.207E-03 0.11 5.2 T 7 -130.4066558 -0.178921E-06 0.102E-03 0.11 10.5 T 8 -130.4066559 -0.221668E-07 0.654E-04 0.11 16.5 T 9 -130.4066559 -0.135435E-07 0.478E-04 0.11 22.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -128.5079637 Eh change -0.2231550E-04 Eh gradient norm : 0.0008745 Eh/α predicted -0.9352061E-05 ( -58.09%) displ. norm : 0.2159842 α lambda -0.2347642E-04 maximum displ.: 0.1219121 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -130.4062869 -0.130406E+03 0.362E-02 0.11 0.0 T 2 -130.4062664 0.205229E-04 0.344E-02 0.10 1.0 T 3 -130.4060981 0.168242E-03 0.900E-02 0.12 1.0 T 4 -130.4062675 -0.169412E-03 0.295E-02 0.11 1.0 T 5 -130.4062883 -0.207630E-04 0.281E-03 0.11 3.8 T 6 -130.4062884 -0.105267E-06 0.180E-03 0.11 6.0 T 7 -130.4062884 -0.428549E-07 0.134E-03 0.11 8.1 T 8 -130.4062885 -0.625880E-07 0.224E-04 0.11 48.1 T 9 -130.4062885 -0.613113E-09 0.168E-04 0.11 64.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.032 sec * total energy : -128.5079907 Eh change -0.2708815E-04 Eh gradient norm : 0.0013922 Eh/α predicted -0.1198209E-04 ( -55.77%) displ. norm : 0.2150769 α lambda -0.2062207E-04 maximum displ.: 0.1270151 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -130.4064978 -0.130406E+03 0.348E-02 0.11 0.0 T 2 -130.4064061 0.916074E-04 0.596E-02 0.10 1.0 T 3 -130.4064615 -0.553629E-04 0.476E-02 0.11 1.0 T 4 -130.4064034 0.580764E-04 0.507E-02 0.12 1.0 T 5 -130.4064998 -0.964173E-04 0.601E-03 0.11 1.8 T 6 -130.4065008 -0.966986E-06 0.129E-03 0.11 8.3 T 7 -130.4065008 -0.323500E-07 0.775E-04 0.11 13.9 T 8 -130.4065008 0.401921E-07 0.111E-03 0.11 9.7 T 9 -130.4065008 -0.395391E-07 0.568E-04 0.11 19.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.030 sec * total energy : -128.5080150 Eh change -0.2426430E-04 Eh gradient norm : 0.0012368 Eh/α predicted -0.1052516E-04 ( -56.62%) displ. norm : 0.1964279 α lambda -0.1911766E-04 maximum displ.: 0.1211895 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -130.4069613 -0.130407E+03 0.323E-02 0.11 0.0 T 2 -130.4068585 0.102745E-03 0.674E-02 0.10 1.0 T 3 -130.4069420 -0.834422E-04 0.372E-02 0.11 1.0 T 4 -130.4069553 -0.133569E-04 0.298E-02 0.11 1.0 T 5 -130.4069614 -0.610835E-05 0.969E-03 0.11 1.1 T 6 -130.4069646 -0.316522E-05 0.164E-03 0.11 6.6 T 7 -130.4069646 -0.441532E-07 0.895E-04 0.11 12.1 T 8 -130.4069647 -0.130213E-07 0.359E-04 0.11 30.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.031 sec * total energy : -128.5080389 Eh change -0.2389544E-04 Eh gradient norm : 0.0008027 Eh/α predicted -0.9723508E-05 ( -59.31%) displ. norm : 0.2122961 α lambda -0.2237747E-04 maximum displ.: 0.1346188 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -130.4072181 -0.130407E+03 0.343E-02 0.11 0.0 T 2 -130.4070250 0.193129E-03 0.889E-02 0.10 1.0 T 3 -130.4072146 -0.189609E-03 0.290E-02 0.11 1.0 T 4 -130.4071754 0.392437E-04 0.424E-02 0.11 1.0 T 5 -130.4072172 -0.417942E-04 0.135E-02 0.11 1.0 T 6 -130.4072235 -0.636450E-05 0.138E-03 0.11 7.8 T 7 -130.4072235 0.271064E-08 0.101E-03 0.11 10.7 T 8 -130.4072235 -0.104637E-07 0.759E-04 0.11 14.2 T 9 -130.4072235 -0.162489E-07 0.215E-04 0.11 50.2 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.032 sec * total energy : -128.5080674 Eh change -0.2853929E-04 Eh gradient norm : 0.0007654 Eh/α predicted -0.1141473E-04 ( -60.00%) displ. norm : 0.2515120 α lambda -0.2720692E-04 maximum displ.: 0.1610372 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -130.4073941 -0.130407E+03 0.407E-02 0.11 0.0 T 2 -130.4073222 0.719684E-04 0.599E-02 0.10 1.0 T 3 -130.4073135 0.870085E-05 0.650E-02 0.12 1.0 T 4 -130.4073829 -0.694348E-04 0.375E-02 0.11 1.0 T 5 -130.4073933 -0.103433E-04 0.113E-02 0.11 1.0 T 6 -130.4073975 -0.426784E-05 0.181E-03 0.11 6.0 T 7 -130.4073975 0.836226E-08 0.107E-03 0.11 10.1 T 8 -130.4073975 -0.218694E-07 0.599E-04 0.11 18.0 T 9 -130.4073975 0.132422E-07 0.772E-04 0.11 14.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.031 sec * total energy : -128.5081021 Eh change -0.3462604E-04 Eh gradient norm : 0.0012101 Eh/α predicted -0.1398661E-04 ( -59.61%) displ. norm : 0.2952291 α lambda -0.3106929E-04 maximum displ.: 0.1895266 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -130.4073064 -0.130407E+03 0.477E-02 0.11 0.0 T 2 -130.4072720 0.343572E-04 0.475E-02 0.10 1.0 T 3 -130.4070634 0.208603E-03 0.106E-01 0.12 1.0 T 4 -130.4072966 -0.233190E-03 0.373E-02 0.11 1.0 T 5 -130.4073067 -0.101370E-04 0.795E-03 0.11 1.4 T 6 -130.4073089 -0.215039E-05 0.161E-03 0.11 6.7 T 7 -130.4073089 0.260948E-07 0.123E-03 0.11 8.8 T 8 -130.4073089 -0.309312E-07 0.750E-04 0.11 14.4 T 9 -130.4073089 0.146832E-07 0.851E-04 0.11 12.7 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.031 sec * total energy : -128.5081416 Eh change -0.3953393E-04 Eh gradient norm : 0.0014937 Eh/α predicted -0.1613795E-04 ( -59.18%) displ. norm : 0.3622265 α lambda -0.3664920E-04 maximum displ.: 0.2329986 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -130.4069315 -0.130407E+03 0.593E-02 0.11 0.0 T 2 -130.4069131 0.184296E-04 0.448E-02 0.11 1.0 T 3 -130.4060776 0.835567E-03 0.187E-01 0.08 1.0 T 4 -130.4069162 -0.838647E-03 0.384E-02 0.11 1.0 T 5 -130.4069333 -0.171096E-04 0.528E-03 0.11 2.0 T 6 -130.4069341 -0.806080E-06 0.214E-03 0.11 5.0 T 7 -130.4069342 -0.370074E-07 0.112E-03 0.11 9.6 T 8 -130.4069342 -0.401248E-07 0.632E-04 0.11 17.1 T 9 -130.4069342 0.255272E-07 0.103E-03 0.11 10.5 T 10 -130.4069342 -0.348906E-07 0.142E-04 0.11 75.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.032 sec * total energy : -128.5081858 Eh change -0.4415861E-04 Eh gradient norm : 0.0014835 Eh/α predicted -0.1939570E-04 ( -56.08%) displ. norm : 0.3674341 α lambda -0.3448086E-04 maximum displ.: 0.2387694 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -130.4067521 -0.130407E+03 0.600E-02 0.11 0.0 T 2 -130.4065124 0.239678E-03 0.105E-01 0.12 1.0 T 3 -130.4066809 -0.168463E-03 0.691E-02 0.10 1.0 T 4 -130.4066250 0.558887E-04 0.639E-02 0.10 1.0 T 5 -130.4067583 -0.133343E-03 0.836E-03 0.11 1.3 T 6 -130.4067606 -0.229396E-05 0.201E-03 0.11 5.4 T 7 -130.4067607 -0.394103E-07 0.189E-03 0.11 5.7 T 8 -130.4067608 -0.115387E-06 0.652E-04 0.11 16.5 T 9 -130.4067608 0.366441E-08 0.514E-04 0.11 21.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.031 sec * total energy : -128.5082259 Eh change -0.4012099E-04 Eh gradient norm : 0.0011517 Eh/α predicted -0.1827539E-04 ( -54.45%) displ. norm : 0.3251748 α lambda -0.2882651E-04 maximum displ.: 0.2149227 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -130.4069884 -0.130407E+03 0.530E-02 0.10 0.0 T 2 -130.4068093 0.179046E-03 0.893E-02 0.12 1.0 T 3 -130.4069222 -0.112839E-03 0.651E-02 0.10 1.0 T 4 -130.4068378 0.843599E-04 0.636E-02 0.09 1.0 T 5 -130.4069922 -0.154419E-03 0.739E-03 0.11 1.5 T 6 -130.4069951 -0.288451E-05 0.209E-03 0.11 5.1 T 7 -130.4069951 0.112092E-07 0.196E-03 0.11 5.5 T 8 -130.4069952 -0.808209E-07 0.806E-04 0.11 13.4 T 9 -130.4069952 -0.249136E-07 0.263E-04 0.11 40.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.032 sec * total energy : -128.5082609 Eh change -0.3498182E-04 Eh gradient norm : 0.0008004 Eh/α predicted -0.1509321E-04 ( -56.85%) displ. norm : 0.3366058 α lambda -0.2794102E-04 maximum displ.: 0.2256147 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -130.4069497 -0.130407E+03 0.556E-02 0.10 0.0 T 2 -130.4064057 0.544022E-03 0.148E-01 0.13 1.0 T 3 -130.4069662 -0.560552E-03 0.319E-02 0.11 1.0 T 4 -130.4063101 0.656063E-03 0.129E-01 0.08 1.0 T 5 -130.4069557 -0.645590E-03 0.120E-02 0.11 1.0 T 6 -130.4069671 -0.114102E-04 0.482E-03 0.11 2.2 T 7 -130.4069675 -0.315578E-06 0.350E-03 0.11 3.1 T 8 -130.4069678 -0.376599E-06 0.605E-04 0.11 17.8 T 9 -130.4069678 -0.900678E-08 0.438E-04 0.11 24.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.032 sec * total energy : -128.5082972 Eh change -0.3630322E-04 Eh gradient norm : 0.0009066 Eh/α predicted -0.1467787E-04 ( -59.57%) displ. norm : 0.4295024 α lambda -0.3434815E-04 maximum displ.: 0.2894573 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -130.4065369 -0.130407E+03 0.715E-02 0.10 0.0 T 2 -130.4057094 0.827539E-03 0.185E-01 0.14 1.0 T 3 -130.4065620 -0.852652E-03 0.425E-02 0.11 1.0 T 4 -130.4057511 0.810961E-03 0.148E-01 0.08 1.0 T 5 -130.4065497 -0.798640E-03 0.138E-02 0.11 1.0 T 6 -130.4065650 -0.152964E-04 0.500E-03 0.11 2.2 T 7 -130.4065654 -0.427645E-06 0.327E-03 0.11 3.3 T 8 -130.4065657 -0.248653E-06 0.859E-04 0.11 12.5 T 9 -130.4065657 -0.202773E-07 0.478E-04 0.11 22.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.031 sec * total energy : -128.5083376 Eh change -0.4045553E-04 Eh gradient norm : 0.0011867 Eh/α predicted -0.1858373E-04 ( -54.06%) displ. norm : 0.3202907 α lambda -0.2333176E-04 maximum displ.: 0.2214119 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -130.4072287 -0.130407E+03 0.514E-02 0.10 0.0 T 2 -130.4067777 0.450908E-03 0.131E-01 0.13 1.0 T 3 -130.4072411 -0.463337E-03 0.320E-02 0.11 1.0 T 4 -130.4066298 0.611238E-03 0.122E-01 0.08 1.0 T 5 -130.4072289 -0.599062E-03 0.131E-02 0.11 1.0 T 6 -130.4072428 -0.139061E-04 0.626E-03 0.11 1.7 T 7 -130.4072439 -0.109420E-05 0.296E-03 0.11 3.6 T 8 -130.4072441 -0.237465E-06 0.106E-03 0.10 10.2 T 9 -130.4072442 -0.165302E-07 0.803E-04 0.11 13.4 T 10 -130.4072442 -0.165623E-07 0.283E-04 0.11 38.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -128.5083615 Eh change -0.2383518E-04 Eh gradient norm : 0.0009803 Eh/α predicted -0.1220007E-04 ( -48.81%) displ. norm : 0.1828295 α lambda -0.1124761E-04 maximum displ.: 0.1305630 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -130.4071761 -0.130407E+03 0.284E-02 0.10 0.0 T 2 -130.4070385 0.137574E-03 0.736E-02 0.12 1.0 T 3 -130.4071788 -0.140224E-03 0.193E-02 0.10 1.0 T 4 -130.4071116 0.671753E-04 0.449E-02 0.10 1.0 T 5 -130.4071781 -0.665350E-04 0.772E-03 0.10 1.4 T 6 -130.4071802 -0.206781E-05 0.173E-03 0.10 6.2 T 7 -130.4071803 -0.118225E-06 0.761E-04 0.10 14.2 T 8 -130.4071803 -0.625667E-08 0.337E-04 0.10 32.0 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.032 sec * total energy : -128.5083745 Eh change -0.1308594E-04 Eh gradient norm : 0.0008261 Eh/α predicted -0.5709460E-05 ( -56.37%) displ. norm : 0.1227000 α lambda -0.1075327E-04 maximum displ.: 0.0891359 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -130.4075956 -0.130408E+03 0.178E-02 0.10 0.0 T 2 -130.4075647 0.308732E-04 0.351E-02 0.11 1.0 T 3 -130.4075899 -0.251821E-04 0.210E-02 0.10 1.0 T 4 -130.4075861 0.373936E-05 0.187E-02 0.10 1.0 T 5 -130.4075960 -0.984323E-05 0.446E-03 0.10 2.4 T 6 -130.4075968 -0.786640E-06 0.957E-04 0.10 11.3 T 7 -130.4075968 -0.269002E-07 0.354E-04 0.10 30.5 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.032 sec * total energy : -128.5083877 Eh change -0.1311347E-04 Eh gradient norm : 0.0004896 Eh/α predicted -0.5414930E-05 ( -58.71%) displ. norm : 0.1837803 α lambda -0.1412147E-04 maximum displ.: 0.1313913 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -130.4071300 -0.130407E+03 0.274E-02 0.10 0.0 T 2 -130.4070891 0.408601E-04 0.446E-02 0.11 1.0 T 3 -130.4070999 -0.107918E-04 0.402E-02 0.10 1.0 T 4 -130.4071239 -0.240323E-04 0.218E-02 0.11 1.0 T 5 -130.4071274 -0.346938E-05 0.113E-02 0.10 1.0 T 6 -130.4071322 -0.474828E-05 0.102E-03 0.10 10.6 T 7 -130.4071321 0.387218E-07 0.121E-03 0.10 8.9 T 8 -130.4071321 0.759218E-08 0.114E-03 0.10 9.4 T 9 -130.4071322 -0.533891E-07 0.269E-04 0.10 40.1 T 10 -130.4071322 -0.995328E-09 0.224E-04 0.10 48.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.031 sec * total energy : -128.5084032 Eh change -0.1552837E-04 Eh gradient norm : 0.0009815 Eh/α predicted -0.7167707E-05 ( -53.84%) displ. norm : 0.1467983 α lambda -0.1090717E-04 maximum displ.: 0.1058629 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -130.4075344 -0.130408E+03 0.208E-02 0.10 0.0 T 2 -130.4075319 0.248758E-05 0.196E-02 0.11 1.0 T 3 -130.4075271 0.484061E-05 0.221E-02 0.10 1.0 T 4 -130.4075027 0.243928E-04 0.386E-02 0.11 1.0 T 5 -130.4075343 -0.315870E-04 0.529E-03 0.10 2.0 T 6 -130.4075353 -0.104384E-05 0.115E-03 0.10 9.3 T 7 -130.4075353 -0.341819E-08 0.749E-04 0.10 14.4 T 8 -130.4075353 0.733286E-08 0.871E-04 0.10 12.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.032 sec * total energy : -128.5084152 Eh change -0.1203152E-04 Eh gradient norm : 0.0009363 Eh/α predicted -0.5507526E-05 ( -54.22%) displ. norm : 0.1756628 α lambda -0.1181932E-04 maximum displ.: 0.1267183 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -130.4075962 -0.130408E+03 0.251E-02 0.10 0.0 T 2 -130.4075767 0.195585E-04 0.372E-02 0.11 1.0 T 3 -130.4075655 0.111107E-04 0.388E-02 0.10 1.0 T 4 -130.4075860 -0.204461E-04 0.261E-02 0.11 1.0 T 5 -130.4075940 -0.804828E-05 0.983E-03 0.10 1.1 T 6 -130.4075974 -0.336899E-05 0.123E-03 0.10 8.8 T 7 -130.4075974 -0.121961E-07 0.912E-04 0.10 11.8 T 8 -130.4075974 0.163498E-07 0.100E-03 0.10 10.8 T 9 -130.4075974 -0.379822E-07 0.202E-04 0.10 53.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.031 sec * total energy : -128.5084302 Eh change -0.1496585E-04 Eh gradient norm : 0.0007857 Eh/α predicted -0.5992651E-05 ( -59.96%) displ. norm : 0.1662657 α lambda -0.1292469E-04 maximum displ.: 0.1193159 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -130.4074511 -0.130407E+03 0.241E-02 0.11 0.0 T 2 -130.4074128 0.383244E-04 0.406E-02 0.10 1.0 T 3 -130.4074181 -0.531415E-05 0.408E-02 0.11 1.0 T 4 -130.4074503 -0.322028E-04 0.190E-02 0.11 1.0 T 5 -130.4074526 -0.232193E-05 0.366E-03 0.10 2.9 T 6 -130.4074529 -0.317017E-06 0.170E-03 0.11 6.4 T 7 -130.4074529 -0.196388E-07 0.813E-04 0.10 13.3 T 8 -130.4074529 -0.772252E-08 0.558E-04 0.10 19.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.031 sec * total energy : -128.5084465 Eh change -0.1627003E-04 Eh gradient norm : 0.0005516 Eh/α predicted -0.6545258E-05 ( -59.77%) displ. norm : 0.1724558 α lambda -0.1417105E-04 maximum displ.: 0.1236375 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.5114446 α energy gain -0.6191130E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9231372579633281E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010075 0.010149 0.010288 0.010403 0.010494 0.010812 0.011086 0.011334 0.011529 0.011693 0.012349 Highest eigenvalues 2.084459 2.153689 2.156864 2.224126 2.244409 2.245537 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -130.4077985 -0.130408E+03 0.236E-02 0.11 0.0 T 2 -130.4077514 0.470627E-04 0.458E-02 0.10 1.0 T 3 -130.4077749 -0.235024E-04 0.360E-02 0.11 1.0 T 4 -130.4077994 -0.244833E-04 0.181E-02 0.11 1.0 T 5 -130.4078002 -0.797783E-06 0.303E-03 0.10 3.6 T 6 -130.4078005 -0.275013E-06 0.120E-03 0.11 9.0 T 7 -130.4078005 -0.233299E-07 0.713E-04 0.11 15.1 T 8 -130.4078005 -0.144695E-09 0.639E-04 0.10 16.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.032 sec * total energy : -128.5084636 Eh change -0.1714993E-04 Eh gradient norm : 0.0006829 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0258511 α lambda -0.5406943E-06 maximum displ.: 0.0164238 α in ANC's #1, #11, #3, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -130.4074578 -0.130407E+03 0.578E-03 0.11 0.0 T 2 -130.4074507 0.705490E-05 0.167E-02 0.10 1.0 T 3 -130.4074576 -0.688290E-05 0.551E-03 0.11 2.0 T 4 -130.4074576 0.526712E-07 0.479E-03 0.11 2.3 T 5 -130.4074580 -0.452243E-06 0.910E-04 0.11 11.9 T 6 -130.4074580 -0.194385E-07 0.386E-04 0.11 27.9 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.031 sec * total energy : -128.5084694 Eh change -0.5786555E-05 Eh gradient norm : 0.0003099 Eh/α predicted -0.2387206E-05 ( -58.75%) displ. norm : 0.0717771 α lambda -0.9134147E-05 maximum displ.: 0.0427835 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -130.4071519 -0.130407E+03 0.145E-02 0.11 0.0 T 2 -130.4070936 0.582777E-04 0.494E-02 0.10 1.0 T 3 -130.4071522 -0.586210E-04 0.106E-02 0.11 1.0 T 4 -130.4071518 0.377370E-06 0.115E-02 0.11 1.0 T 5 -130.4071533 -0.149351E-05 0.184E-03 0.11 5.9 T 6 -130.4071534 -0.831429E-07 0.814E-04 0.11 13.3 T 7 -130.4071534 -0.224557E-08 0.285E-04 0.11 37.9 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.032 sec * total energy : -128.5084794 Eh change -0.1004904E-04 Eh gradient norm : 0.0008069 Eh/α predicted -0.4578693E-05 ( -54.44%) displ. norm : 0.0777116 α lambda -0.6487018E-05 maximum displ.: 0.0481438 α in ANC's #1, #3, #13, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -130.4072643 -0.130407E+03 0.154E-02 0.11 0.0 T 2 -130.4071699 0.943016E-04 0.621E-02 0.10 1.0 T 3 -130.4072661 -0.961588E-04 0.990E-03 0.11 1.1 T 4 -130.4072652 0.932752E-06 0.118E-02 0.11 1.0 T 5 -130.4072663 -0.109904E-05 0.298E-03 0.11 3.6 T 6 -130.4072666 -0.283437E-06 0.662E-04 0.11 16.3 T 7 -130.4072666 -0.104544E-07 0.235E-04 0.11 45.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.032 sec * total energy : -128.5084864 Eh change -0.6992106E-05 Eh gradient norm : 0.0006246 Eh/α predicted -0.3256360E-05 ( -53.43%) displ. norm : 0.0617744 α lambda -0.4176892E-05 maximum displ.: 0.0400598 α in ANC's #1, #3, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -130.4074298 -0.130407E+03 0.105E-02 0.11 0.0 T 2 -130.4074200 0.980583E-05 0.214E-02 0.10 1.0 T 3 -130.4074265 -0.651231E-05 0.137E-02 0.11 1.0 T 4 -130.4074299 -0.334659E-05 0.872E-03 0.11 1.2 T 5 -130.4074301 -0.265420E-06 0.883E-04 0.11 12.2 T 6 -130.4074302 -0.153782E-07 0.730E-04 0.11 14.8 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.031 sec * total energy : -128.5084914 Eh change -0.4923905E-05 Eh gradient norm : 0.0003468 Eh/α predicted -0.2092662E-05 ( -57.50%) displ. norm : 0.0652022 α lambda -0.4559261E-05 maximum displ.: 0.0425387 α in ANC's #1, #3, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 71 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0393833 Eh -24.7134 kcal/mol total RMSD : 1.4473871 a0 0.7659 Å total power (kW/mol): -1.4563492 (step) -13.6923 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.552 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.290 sec ( 3.844%) ANC generation ... 0 min, 0.019 sec ( 0.253%) coordinate transformation ... 0 min, 0.003 sec ( 0.043%) single point calculation ... 0 min, 7.146 sec ( 94.629%) optimization log ... 0 min, 0.021 sec ( 0.277%) hessian update ... 0 min, 0.003 sec ( 0.035%) rational function ... 0 min, 0.014 sec ( 0.183%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -1.98143130640974 1.67778992198448 4.53248896022917 Mo -3.79337984406048 2.27325983691050 4.95163107977582 N -5.36263192746600 1.15128679086423 5.35010697928580 C -5.23056549902577 0.08191589880494 6.31466373121791 C -3.78519231921793 0.01118895933865 6.81090827463063 N -3.21072678427723 1.35819744653923 6.81469258429527 C -1.74789189380806 1.31457670064092 6.91008161259081 C -1.17869945995260 0.99056415295312 5.53379328610039 C -3.75908545783157 2.14969901865368 7.92735337216269 C -3.60877955142831 3.62952498955891 7.58625553975514 N -3.84329611276650 3.76883578548333 6.16894556841262 H -0.13252745429130 1.32850900657516 5.48249657196374 H -1.16813926072062 -0.09890657290180 5.36945830883473 H -1.40115692577907 2.31080846039300 7.19849269881062 H -1.42042446194298 0.58767752607278 7.66555346722605 H -4.33615419995996 4.21808261117225 8.16522265344051 H -2.60616047432002 4.00729945554504 7.85276240336444 H -4.82440542987781 1.92499337614506 8.01284311409427 H -3.26192759894773 1.89440950485198 8.87146184697291 H -5.49846389902451 -0.88756146601750 5.86788964154829 H -5.92709271276227 0.24859628688570 7.15661858069671 H -3.20607161272000 -0.59808489039505 6.11418062892883 H -3.73619590805551 -0.44327990304366 7.81010516292490 C -1.26749045207923 1.78266444366674 3.28598533175730 C -1.16770855934219 0.46186054216867 2.47751823933506 C -2.47972378419683 0.15586697027253 1.82865572033209 N -2.69576484877456 0.78596914779643 0.68862722658071 C -3.85281974015663 0.57570254211447 0.06253438333889 N -4.79427779058337 -0.25794217051578 0.40753822951824 C -4.59891623690094 -0.95203630098062 1.55207068805147 C -5.55312914797421 -1.91474242601236 1.93653585481783 C -5.37055374789711 -2.64890784096067 3.08000344901738 C -4.23700452151580 -2.44866676216233 3.87795681500592 C -3.28956392856176 -1.52185081461902 3.52541801253768 C -3.43917857310111 -0.75109753309878 2.35478755147128 C -3.99375729343880 5.13949030988186 5.74290970979659 C -4.58456898267222 5.09755475381045 4.33827212861677 C -3.91088595332488 3.93225516375714 3.59304139676184 N -4.78520123439013 2.88195276324852 3.30286553514369 C -5.13343592953531 2.60611940377060 2.04703979501297 N -4.63978364625018 3.17266857257834 0.98680909344777 C -3.53766014606848 3.97879867712297 1.16423256293715 C -2.84771117751048 4.43837330104675 0.03950865312923 C -1.73542975879353 5.24299694486385 0.17873056000324 C -1.29016293192908 5.61443535307274 1.44014616267766 C -1.96378299777244 5.17423786731875 2.56597375362349 C -3.08005652518578 4.35504379693263 2.44896260078764 C -6.72401463517161 1.33860798565273 4.95310429921345 C -7.23807154926804 0.21526271226263 4.00590927648334 C -8.44399450506892 0.67841217643161 3.26805550007606 N -8.20855437446114 1.32796001098110 2.13827167744144 C -9.25267685047822 1.78819049584174 1.45200523079596 N -10.51556304752078 1.66929761364676 1.75686952894401 C -10.80261339221770 1.01995746877319 2.91251437141618 C -12.14769376252502 0.86652079311562 3.29479956039418 C -12.45994854235568 0.22353406241362 4.46501647324926 C -11.44812947072640 -0.28277841174089 5.29039131835809 C -10.12868736296940 -0.15098918624796 4.94123261175689 C -9.77113594556798 0.49840462480036 3.74394340226339 H -1.76519825861302 2.50870220934218 2.63955148191945 H -0.24075634590606 2.13887007409445 3.47125094216658 H -0.82126149816991 -0.35405782513249 3.10916889258025 H -0.44006442083126 0.62949427768056 1.68218465588083 H -4.00429768217825 1.13456198173973 -0.85095774861706 H -6.41513494360675 -2.05118343568204 1.30184606444381 H -6.09964997564313 -3.39230751355416 3.36677921179956 H -4.10322485972309 -3.04906955475581 4.76619485521398 H -2.39378977702135 -1.41629717544475 4.11767474312726 H -4.65093035121878 5.69343750586012 6.43004940148105 H -3.01678714390773 5.65061050560760 5.72842284608732 H -5.65992276348484 4.88648681162401 4.40450632759086 H -4.44179855325946 6.04563926828378 3.81643493806846 H -5.92215955788546 1.87930145001937 1.88137751290757 H -3.20511196996695 4.14031135258074 -0.93448221465289 H -1.21114336999460 5.58858916413879 -0.70073005759222 H -0.42467256923432 6.25262683855659 1.54235037997860 H -1.62217269177443 5.46018605996598 3.55217233699115 H -7.38880215705946 1.38387048135933 5.83343522980388 H -6.80328830954182 2.28503803841225 4.41163558968344 H -6.44621976403081 0.02636643581209 3.27991736561085 H -7.43960878176128 -0.69583180915172 4.56713551337859 H -9.01334695758144 2.31446253325847 0.53450662008013 H -12.90812510971445 1.26849783088564 2.64379005441202 H -13.49275170305107 0.10513041428797 4.75771611709104 H -11.71531460688554 -0.78263849574833 6.20978711753349 H -9.35730643697962 -0.54394737196249 5.58543605173536 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9528 N1-C8=1.4558 N1-C24=1.4403 Mo2-N1=1.9528 Mo2-N3=1.9698 Mo2-N6=2.1559 Mo2-N11=1.9290 Mo2-C38=2.1475 Mo2-N39=2.0181 N3-Mo2=1.9698 N3-C4=1.4462 N3-C48=1.4304 C4-N3=1.4462 C4-C5=1.5298 C4-H20=1.1006 C4-H21=1.1054 C5-C4=1.5298 C5-N6=1.4644 C5-H22=1.0918 C5-H23=1.0988 N6-Mo2=2.1559 N6-C5=1.4644 N6-C7=1.4666 N6-C9=1.4715 C7-N6=1.4666 C7-C8=1.5242 C7-H14=1.0936 C7-H15=1.0983 C8-N1=1.4558 C8-C7=1.5242 C8-H12=1.1006 C8-H13=1.1018 C9-N6=1.4715 C9-C10=1.5260 C9-H18=1.0921 C9-H19=1.0971 C10-C9=1.5260 C10-N11=1.4433 C10-H16=1.1003 C10-H17=1.1041 N11-Mo2=1.9290 N11-C10=1.4433 N11-C36=1.4432 H12-C8=1.1006 H13-C8=1.1018 H14-C7=1.0936 H15-C7=1.0983 H16-C10=1.1003 H17-C10=1.1041 H18-C9=1.0921 H19-C9=1.0971 H20-C4=1.1006 H21-C4=1.1054 H22-C5=1.0918 H23-C5=1.0988 C24-N1=1.4403 C24-C25=1.5518 C24-H60=1.0921 C24-H61=1.1024 C25-C24=1.5518 C25-C26=1.4953 C25-H62=1.0885 C25-H63=1.0909 C26-C25=1.4953 C26-N27=1.3204 C26-C35=1.4213 N27-C26=1.3204 N27-C28=1.3323 C28-N27=1.3323 C28-N29=1.3040 C28-H64=1.0815 N29-C28=1.3040 N29-C30=1.3527 C30-N29=1.3527 C30-C31=1.4089 C30-C35=1.4247 C31-C30=1.4089 C31-C32=1.3711 C31-H65=1.0791 C32-C31=1.3711 C32-C33=1.4006 C32-H66=1.0800 C33-C32=1.4006 C33-C34=1.3715 C33-H67=1.0804 C34-C33=1.3715 C34-C35=1.4095 C34-H68=1.0790 C35-C26=1.4213 C35-C30=1.4247 C35-C34=1.4095 C36-N11=1.4432 C36-C37=1.5244 C36-H69=1.1004 C36-H70=1.1027 C37-C36=1.5244 C37-C38=1.5386 C37-H71=1.0979 C37-H72=1.0916 C38-Mo2=2.1475 C38-C37=1.5386 C38-N39=1.3971 C38-C47=1.4758 N39-Mo2=2.0181 N39-C38=1.3971 N39-C40=1.3321 C40-N39=1.3321 C40-N41=1.2995 C40-H73=1.0853 N41-C40=1.2995 N41-C42=1.3770 C42-N41=1.3770 C42-C43=1.3972 C42-C47=1.4147 C43-C42=1.3972 C43-C44=1.3798 C43-H74=1.0795 C44-C43=1.3798 C44-C45=1.3883 C44-H75=1.0806 C45-C44=1.3883 C45-C46=1.3838 C45-H76=1.0802 C46-C45=1.3838 C46-C47=1.3895 C46-H77=1.0822 C47-C38=1.4758 C47-C42=1.4147 C47-C46=1.3895 C48-N3=1.4304 C48-C49=1.5567 C48-H78=1.1041 C48-H79=1.0933 C49-C48=1.5567 C49-C50=1.4877 C49-H80=1.0908 C49-H81=1.0889 C50-C49=1.4877 C50-N51=1.3243 C50-C59=1.4213 N51-C50=1.3243 N51-C52=1.3315 C52-N51=1.3315 C52-N53=1.3046 C52-H82=1.0845 N53-C52=1.3046 N53-C54=1.3563 C54-N53=1.3563 C54-C55=1.4067 C54-C59=1.4238 C55-C54=1.4067 C55-C56=1.3713 C55-H83=1.0787 C56-C55=1.3713 C56-C57=1.4005 C56-H84=1.0800 C57-C56=1.4005 C57-C58=1.3712 C57-H85=1.0801 C58-C57=1.3712 C58-C59=1.4082 C58-H86=1.0791 C59-C50=1.4213 C59-C54=1.4238 C59-C58=1.4082 H60-C24=1.0921 H61-C24=1.1024 H62-C25=1.0885 H63-C25=1.0909 H64-C28=1.0815 H65-C31=1.0791 H66-C32=1.0800 H67-C33=1.0804 H68-C34=1.0790 H69-C36=1.1004 H70-C36=1.1027 H71-C37=1.0979 H72-C37=1.0916 H73-C40=1.0853 H74-C43=1.0795 H75-C44=1.0806 H76-C45=1.0802 H77-C46=1.0822 H78-C48=1.1041 H79-C48=1.0933 H80-C49=1.0908 H81-C49=1.0889 H82-C52=1.0845 H83-C55=1.0787 H84-C56=1.0800 H85-C57=1.0801 H86-C58=1.0791 C H Rav=1.0907 sigma=0.0090 Rmin=1.0787 Rmax=1.1054 39 C C Rav=1.4391 sigma=0.0616 Rmin=1.3711 Rmax=1.5567 30 N C Rav=1.3854 sigma=0.0616 Rmin=1.2995 Rmax=1.4715 21 Mo C Rav=2.1475 sigma=0.0000 Rmin=2.1475 Rmax=2.1475 1 Mo N Rav=2.0051 sigma=0.0808 Rmin=1.9290 Rmax=2.1559 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.53 C24-N1-Mo2=128.57 C24-N1-C8=110.87 N3-Mo2-N1=127.51 N6-Mo2-N1= 78.77 N6-Mo2-N3= 78.39 N11-Mo2-N1=113.32 N11-Mo2-N3=107.06 N11-Mo2-N6= 77.92 C38-Mo2-N1= 98.66 C38-Mo2-N3=121.63 C38-Mo2-N6=152.80 C38-Mo2-N11= 78.40 N39-Mo2-N1=111.88 N39-Mo2-N3= 86.88 N39-Mo2-N6=165.21 N39-Mo2-N11=105.61 N39-Mo2-C38= 39.04 C4-N3-Mo2=118.90 C48-N3-Mo2=128.86 C48-N3-C4=111.65 C5-C4-N3=109.68 H20-C4-N3=111.00 H20-C4-C5=108.72 H21-C4-N3=109.82 H21-C4-C5=110.81 H21-C4-H20=106.78 N6-C5-C4=109.20 H22-C5-C4=108.66 H22-C5-N6=107.87 H23-C5-C4=110.87 H23-C5-N6=111.14 H23-C5-H22=109.02 C5-N6-Mo2=106.39 C7-N6-Mo2=109.78 C7-N6-C5=111.35 C9-N6-Mo2=108.93 C9-N6-C5=110.52 C9-N6-C7=109.79 C8-C7-N6=108.67 H14-C7-N6=107.84 H14-C7-C8=108.26 H15-C7-N6=111.21 H15-C7-C8=111.66 H15-C7-H14=109.09 C7-C8-N1=108.35 H12-C8-N1=110.31 H12-C8-C7=109.38 H13-C8-N1=111.68 H13-C8-C7=110.39 H13-C8-H12=106.71 C10-C9-N6=108.41 H18-C9-N6=108.18 H18-C9-C10=108.25 H19-C9-N6=110.90 H19-C9-C10=111.92 H19-C9-H18=109.07 N11-C10-C9=107.28 H16-C10-C9=109.63 H16-C10-N11=110.96 H17-C10-C9=111.55 H17-C10-N11=110.58 H17-C10-H16=106.87 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=294.01 N3-Mo2-N1-C24=111.95 N6-Mo2-N1-C8=359.74 N6-Mo2-N1-C24=177.67 N11-Mo2-N1-C8= 71.20 N11-Mo2-N1-C24=249.14 C38-Mo2-N1-C8=152.23 C38-Mo2-N1-C24=330.17 N39-Mo2-N1-C8=190.46 N39-Mo2-N1-C24= 8.40 C4-N3-Mo2-N1= 48.36 C4-N3-Mo2-N6=342.46 C4-N3-Mo2-N11=269.11 C4-N3-Mo2-C38=182.44 C4-N3-Mo2-N39=163.74 C48-N3-Mo2-N1=218.80 C48-N3-Mo2-N6=152.90 C48-N3-Mo2-N11= 79.55 C48-N3-Mo2-C38=352.88 C48-N3-Mo2-N39=334.17 C5-C4-N3-Mo2=357.56 C5-C4-N3-C48=185.56 H20-C4-N3-Mo2=237.40 H20-C4-N3-C48= 65.40 H21-C4-N3-Mo2=119.56 H21-C4-N3-C48=307.56 N6-C5-C4-N3= 32.08 N6-C5-C4-H20=153.62 N6-C5-C4-H21=270.67 H22-C5-C4-N3=274.65 H22-C5-C4-H20= 36.19 H22-C5-C4-H21=153.24 H23-C5-C4-N3=154.86 H23-C5-C4-H20=276.40 H23-C5-C4-H21= 33.45 C5-N6-Mo2-N1=261.57 C5-N6-Mo2-N3= 33.99 C5-N6-Mo2-N11=144.49 C5-N6-Mo2-C38=174.47 C5-N6-Mo2-N39= 39.00 C7-N6-Mo2-N1= 22.18 C7-N6-Mo2-N3=154.60 C7-N6-Mo2-N11=265.10 C7-N6-Mo2-C38=295.07 C7-N6-Mo2-N39=159.61 C9-N6-Mo2-N1=142.42 C9-N6-Mo2-N3=274.84 C9-N6-Mo2-N11= 25.34 C9-N6-Mo2-C38= 55.31 C9-N6-Mo2-N39=279.85 Mo2-N6-C5-C4=315.67 Mo2-N6-C5-H22= 73.60 Mo2-N6-C5-H23=193.05 C7-N6-C5-C4=196.09 C7-N6-C5-H22=314.01 C7-N6-C5-H23= 73.47 C9-N6-C5-C4= 73.78 C9-N6-C5-H22=191.71 C9-N6-C5-H23=311.16 C8-C7-N6-Mo2=321.48 C8-C7-N6-C5= 79.03 C8-C7-N6-C9=201.76 H14-C7-N6-Mo2= 78.62 H14-C7-N6-C5=196.17 H14-C7-N6-C9=318.90 H15-C7-N6-Mo2=198.18 H15-C7-N6-C5=315.73 H15-C7-N6-C9= 78.46 C7-C8-N1-Mo2=339.35 C7-C8-N1-C24=161.08 H12-C8-N1-Mo2=219.64 H12-C8-N1-C24= 41.37 H13-C8-N1-Mo2=101.15 H13-C8-N1-C24=282.88 N1-C8-C7-N6= 37.90 N1-C8-C7-H14=281.03 N1-C8-C7-H15=160.93 H12-C8-C7-N6=158.19 H12-C8-C7-H14= 41.32 H12-C8-C7-H15=281.22 H13-C8-C7-N6=275.32 H13-C8-C7-H14=158.44 H13-C8-C7-H15= 38.34 C10-C9-N6-Mo2=319.32 C10-C9-N6-C5=202.78 C10-C9-N6-C7= 79.56 H18-C9-N6-Mo2= 76.49 H18-C9-N6-C5=319.95 H18-C9-N6-C7=196.73 H19-C9-N6-Mo2=196.07 H19-C9-N6-C5= 79.52 H19-C9-N6-C7=316.31 N11-C10-C9-N6= 36.96 N11-C10-C9-H18=279.83 N11-C10-C9-H19=159.59 H16-C10-C9-N6=157.54 H16-C10-C9-H18= 40.40 H16-C10-C9-H19=280.17 H17-C10-C9-N6=275.71 H17-C10-C9-H18=158.58 H17-C10-C9-H19= 38.34 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 233 : : # atomic orbitals 232 : : # shells 134 : : # 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 -130.4074302 -0.130407E+03 0.203E-04 0.11 0.0 T 2 -130.4074302 0.378660E-08 0.524E-04 0.11 20.6 T 3 -130.4074302 -0.189110E-08 0.344E-04 0.11 31.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7060772 -19.2133 ... ... ... ... 114 2.0000 -0.3744056 -10.1881 115 2.0000 -0.3632007 -9.8832 116 2.0000 -0.3618184 -9.8456 117 2.0000 -0.3546586 -9.6508 118 2.0000 -0.3508079 -9.5460 119 2.0000 -0.3348508 -9.1118 120 0.8851 -0.2925243 -7.9600 (HOMO) 121 0.1141 -0.2886381 -7.8542 (LUMO) 122 0.0008 -0.2838448 -7.7238 123 -0.2514464 -6.8422 124 -0.2481798 -6.7533 125 -0.2368562 -6.4452 ... ... ... 232 2.1269214 57.8765 ------------------------------------------------------------- HL-Gap 0.0038861 Eh 0.1057 eV Fermi-level -0.3021403 Eh -8.2217 eV SCC (total) 0 d, 0 h, 0 min, 0.063 sec SCC setup ... 0 min, 0.002 sec ( 2.431%) Dispersion ... 0 min, 0.001 sec ( 1.521%) classical contributions ... 0 min, 0.000 sec ( 0.214%) integral evaluation ... 0 min, 0.007 sec ( 11.469%) iterations ... 0 min, 0.021 sec ( 33.158%) molecular gradient ... 0 min, 0.032 sec ( 49.882%) printout ... 0 min, 0.001 sec ( 1.291%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.508491369740 Eh :: :: total w/o Gsasa/hb -128.470705315426 Eh :: :: gradient norm 0.000346807544 Eh/a0 :: :: HOMO-LUMO gap 0.105746651478 eV :: ::.................................................:: :: SCC energy -130.407430173606 Eh :: :: -> isotropic ES 0.139707798358 Eh :: :: -> anisotropic ES 0.021373741166 Eh :: :: -> anisotropic XC 0.089698165787 Eh :: :: -> dispersion -0.138930813236 Eh :: :: -> Gsolv -0.065592970103 Eh :: :: -> Gelec -0.027806915789 Eh :: :: -> Gsasa -0.042309934186 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.890946002135 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00035 estimated CPU time 22.11 min estimated wall time 2.76 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -4.12 11.03 18.65 24.51 33.81 40.62 eigval : 50.03 56.23 57.84 68.10 74.05 82.88 eigval : 91.25 104.23 112.17 125.40 135.54 145.26 eigval : 155.39 157.89 161.47 170.47 178.81 187.23 eigval : 198.78 216.65 220.67 230.33 242.28 250.57 eigval : 258.69 266.34 268.12 281.50 288.80 291.43 eigval : 303.75 314.41 331.63 361.29 369.27 375.90 eigval : 384.56 389.48 396.45 420.41 421.71 426.24 eigval : 428.72 430.19 432.81 440.50 460.23 474.17 eigval : 481.97 486.04 495.26 497.96 499.22 509.90 eigval : 518.17 522.50 526.54 536.00 540.74 543.69 eigval : 564.20 568.20 576.55 591.22 613.25 620.61 eigval : 624.90 639.85 653.56 711.85 723.23 742.00 eigval : 753.48 761.14 764.37 769.77 771.04 774.40 eigval : 794.46 798.30 802.36 804.82 810.45 854.15 eigval : 857.10 861.56 867.69 868.70 875.76 878.03 eigval : 879.51 883.84 894.83 898.84 900.25 900.51 eigval : 904.05 907.22 907.32 917.31 923.58 925.36 eigval : 935.24 944.70 958.34 965.57 974.37 985.08 eigval : 1007.09 1012.16 1021.13 1035.48 1040.83 1042.93 eigval : 1054.31 1056.62 1065.67 1070.94 1073.96 1076.79 eigval : 1079.47 1083.72 1088.96 1102.23 1108.46 1121.44 eigval : 1128.13 1132.28 1136.13 1145.13 1145.76 1149.28 eigval : 1159.10 1166.44 1172.49 1173.43 1176.44 1180.50 eigval : 1183.87 1184.36 1196.02 1202.09 1206.10 1211.53 eigval : 1212.78 1215.43 1228.01 1231.25 1236.03 1237.19 eigval : 1237.48 1239.23 1240.43 1240.97 1252.39 1258.63 eigval : 1263.30 1269.23 1285.22 1292.49 1297.08 1300.23 eigval : 1300.61 1306.56 1310.80 1316.45 1318.76 1326.46 eigval : 1328.84 1329.91 1331.35 1338.69 1339.67 1346.73 eigval : 1348.01 1353.24 1355.11 1357.93 1375.84 1380.76 eigval : 1424.56 1429.85 1430.79 1436.59 1440.50 1450.88 eigval : 1451.30 1452.11 1452.85 1454.60 1456.02 1459.41 eigval : 1471.58 1476.21 1480.59 1491.91 1493.42 1495.00 eigval : 1496.05 1515.36 1518.30 1528.42 1536.82 1551.89 eigval : 1585.07 1587.08 1587.98 2789.25 2802.44 2809.60 eigval : 2814.90 2821.15 2831.17 2861.41 2862.52 2870.12 eigval : 2872.62 2894.62 2897.60 2900.12 2913.23 2949.92 eigval : 2962.45 2969.90 2976.92 2979.66 2984.55 2994.67 eigval : 2999.48 3002.26 3012.27 3020.65 3027.90 3050.25 eigval : 3058.98 3068.38 3073.58 3076.59 3080.64 3080.95 eigval : 3083.16 3089.09 3092.33 3093.13 3101.70 3104.16 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7060781 -19.2134 ... ... ... ... 108 2.0000 -0.4000597 -10.8862 109 2.0000 -0.3982188 -10.8361 110 2.0000 -0.3960881 -10.7781 111 2.0000 -0.3931879 -10.6992 112 2.0000 -0.3802656 -10.3476 113 2.0000 -0.3786348 -10.3032 114 2.0000 -0.3744063 -10.1881 115 2.0000 -0.3632005 -9.8832 116 2.0000 -0.3618184 -9.8456 117 2.0000 -0.3546594 -9.6508 118 2.0000 -0.3508086 -9.5460 119 2.0000 -0.3348518 -9.1118 120 0.8851 -0.2925255 -7.9600 (HOMO) 121 0.1140 -0.2886375 -7.8542 (LUMO) 122 0.0008 -0.2838448 -7.7238 123 -0.2514462 -6.8422 124 -0.2481797 -6.7533 125 -0.2368571 -6.4452 126 -0.2284186 -6.2156 127 -0.2152042 -5.8560 128 -0.2119247 -5.7668 129 -0.2098049 -5.7091 130 -0.1912350 -5.2038 131 -0.1727697 -4.7013 ... ... ... 232 2.1269199 57.8764 ------------------------------------------------------------- HL-Gap 0.0038880 Eh 0.1058 eV Fermi-level -0.3021410 Eh -8.2217 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.271 27.009 7.719 2 42 Mo 6.006 0.410 369.808 39.552 3 7 N 2.674 -0.271 27.016 7.720 4 6 C 3.859 0.015 20.283 6.405 5 6 C 3.885 -0.017 20.822 6.487 6 7 N 3.557 -0.087 22.919 7.110 7 6 C 3.845 -0.016 20.823 6.491 8 6 C 3.847 0.016 20.276 6.405 9 6 C 3.855 -0.017 20.841 6.493 10 6 C 3.842 0.012 20.342 6.416 11 7 N 2.685 -0.247 26.435 7.636 12 1 H 0.923 0.052 2.289 2.366 13 1 H 0.923 0.038 2.471 2.458 14 1 H 0.924 0.087 1.907 2.160 15 1 H 0.923 0.072 2.066 2.248 16 1 H 0.923 0.053 2.279 2.361 17 1 H 0.923 0.046 2.375 2.410 18 1 H 0.924 0.084 1.938 2.177 19 1 H 0.924 0.073 2.057 2.243 20 1 H 0.923 0.046 2.371 2.408 21 1 H 0.922 0.040 2.445 2.445 22 1 H 0.924 0.082 1.962 2.190 23 1 H 0.923 0.071 2.070 2.250 24 6 C 3.798 0.022 20.206 6.400 25 6 C 3.809 -0.080 22.023 6.680 26 6 C 2.959 0.122 25.323 8.254 27 7 N 1.841 -0.301 28.640 7.931 28 6 C 2.898 0.182 24.103 8.050 29 7 N 1.837 -0.308 28.841 7.959 30 6 C 2.992 0.110 25.553 8.292 31 6 C 2.919 -0.048 29.202 8.862 32 6 C 2.916 -0.030 28.740 8.791 33 6 C 2.915 -0.035 28.875 8.812 34 6 C 2.914 -0.040 29.001 8.831 35 6 C 2.975 -0.018 28.450 8.749 36 6 C 3.838 0.018 20.240 6.400 37 6 C 3.889 -0.065 21.697 6.622 38 6 C 3.805 0.026 20.128 6.387 39 7 N 2.683 -0.223 25.868 7.554 40 6 C 2.845 0.159 24.552 8.121 41 7 N 1.836 -0.350 29.943 8.109 42 6 C 2.969 0.101 25.763 8.326 43 6 C 2.922 -0.055 29.360 8.886 44 6 C 2.917 -0.040 28.983 8.828 45 6 C 2.917 -0.045 29.128 8.850 46 6 C 2.918 -0.053 29.320 8.879 47 6 C 2.979 -0.020 28.502 8.757 48 6 C 3.794 0.030 20.079 6.381 49 6 C 3.809 -0.076 21.943 6.668 50 6 C 2.959 0.108 25.611 8.301 51 7 N 1.840 -0.310 28.873 7.963 52 6 C 2.895 0.161 24.526 8.120 53 7 N 1.837 -0.301 28.651 7.932 54 6 C 2.989 0.103 25.716 8.318 55 6 C 2.918 -0.047 29.175 8.858 56 6 C 2.916 -0.027 28.674 8.781 57 6 C 2.916 -0.032 28.792 8.799 58 6 C 2.914 -0.042 29.049 8.838 59 6 C 2.976 -0.025 28.613 8.774 60 1 H 0.924 0.057 2.239 2.340 61 1 H 0.923 0.036 2.497 2.471 62 1 H 0.925 0.053 2.281 2.362 63 1 H 0.924 0.062 2.172 2.305 64 1 H 0.925 0.033 2.544 2.494 65 1 H 0.926 0.043 2.404 2.425 66 1 H 0.926 0.048 2.348 2.396 67 1 H 0.926 0.051 2.312 2.378 68 1 H 0.926 0.043 2.405 2.425 69 1 H 0.923 0.036 2.497 2.471 70 1 H 0.923 0.037 2.486 2.466 71 1 H 0.924 0.042 2.428 2.437 72 1 H 0.924 0.039 2.468 2.457 73 1 H 0.925 0.066 2.126 2.280 74 1 H 0.926 0.029 2.599 2.521 75 1 H 0.926 0.030 2.583 2.513 76 1 H 0.926 0.032 2.562 2.503 77 1 H 0.925 0.029 2.597 2.520 78 1 H 0.923 0.027 2.632 2.537 79 1 H 0.924 0.057 2.237 2.339 80 1 H 0.924 0.056 2.244 2.342 81 1 H 0.925 0.045 2.380 2.413 82 1 H 0.925 0.020 2.733 2.585 83 1 H 0.926 0.049 2.330 2.387 84 1 H 0.926 0.047 2.356 2.400 85 1 H 0.926 0.047 2.362 2.403 86 1 H 0.926 0.040 2.447 2.446 Mol. C6AA /au·bohr⁶ : 96399.266556 Mol. C8AA /au·bohr⁸ : 2631599.717084 Mol. α(0) /au : 492.829578 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 3.312 -- 2 Mo 1.059 24 C 1.018 8 C 0.998 2 42 Mo 6.319 -- 11 N 1.119 1 N 1.059 3 N 0.975 39 N 0.745 38 C 0.725 6 N 0.478 3 7 N 3.254 -- 48 C 1.033 4 C 1.009 2 Mo 0.975 4 6 C 3.988 -- 3 N 1.009 5 C 0.987 20 H 0.951 21 H 0.950 5 6 C 3.967 -- 4 C 0.987 6 N 0.969 23 H 0.963 22 H 0.943 6 7 N 3.503 -- 5 C 0.969 7 C 0.966 9 C 0.962 2 Mo 0.478 7 6 C 3.965 -- 8 C 0.989 6 N 0.966 15 H 0.962 14 H 0.948 8 6 C 3.984 -- 1 N 0.998 7 C 0.989 12 H 0.957 13 H 0.943 9 6 C 3.965 -- 10 C 0.990 19 H 0.964 6 N 0.962 18 H 0.950 10 6 C 3.986 -- 11 N 1.002 9 C 0.990 16 H 0.956 17 H 0.948 11 7 N 3.345 -- 2 Mo 1.119 10 C 1.002 36 C 1.000 12 1 H 0.996 -- 8 C 0.957 13 1 H 0.997 -- 8 C 0.943 14 1 H 0.992 -- 7 C 0.948 15 1 H 0.994 -- 7 C 0.962 16 1 H 0.996 -- 10 C 0.956 17 1 H 0.997 -- 10 C 0.948 18 1 H 0.992 -- 9 C 0.950 19 1 H 0.994 -- 9 C 0.964 20 1 H 0.994 -- 4 C 0.951 21 1 H 0.995 -- 4 C 0.950 22 1 H 0.993 -- 5 C 0.943 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.976 -- 1 N 1.018 61 H 0.955 25 C 0.948 60 H 0.932 25 6 C 3.992 -- 26 C 1.019 63 H 0.965 62 H 0.965 24 C 0.948 26 6 C 3.915 -- 27 N 1.457 35 C 1.235 25 C 1.019 27 7 N 3.027 -- 26 C 1.457 28 C 1.337 28 6 C 3.954 -- 29 N 1.511 27 N 1.337 64 H 0.956 29 7 N 3.010 -- 28 C 1.511 30 C 1.267 30 6 C 3.973 -- 31 C 1.278 29 N 1.267 35 C 1.235 31 6 C 3.961 -- 32 C 1.528 30 C 1.278 65 H 0.968 34 C 0.109 32 6 C 3.968 -- 31 C 1.528 33 C 1.337 66 H 0.969 33 6 C 3.981 -- 34 C 1.528 32 C 1.337 67 H 0.968 34 6 C 3.957 -- 33 C 1.528 35 C 1.275 68 H 0.950 31 C 0.109 35 6 C 3.989 -- 34 C 1.275 26 C 1.235 30 C 1.235 36 6 C 3.985 -- 11 N 1.000 37 C 0.988 69 H 0.960 70 H 0.952 37 6 C 3.995 -- 36 C 0.988 72 H 0.972 71 H 0.953 38 C 0.934 38 6 C 3.910 -- 39 N 1.085 47 C 1.023 37 C 0.934 2 Mo 0.725 39 7 N 3.405 -- 40 C 1.302 38 C 1.085 2 Mo 0.745 40 6 C 3.945 -- 41 N 1.526 39 N 1.302 73 H 0.928 41 7 N 2.979 -- 40 C 1.526 42 C 1.164 42 6 C 3.977 -- 43 C 1.340 47 C 1.277 41 N 1.164 43 6 C 3.963 -- 44 C 1.468 42 C 1.340 74 H 0.969 44 6 C 3.978 -- 43 C 1.468 45 C 1.411 75 H 0.971 45 6 C 3.971 -- 46 C 1.441 44 C 1.411 76 H 0.971 46 6 C 3.985 -- 45 C 1.441 47 C 1.394 77 H 0.963 47 6 C 3.976 -- 46 C 1.394 42 C 1.277 38 C 1.023 48 6 C 3.984 -- 3 N 1.033 78 H 0.955 79 H 0.938 49 C 0.936 49 6 C 3.987 -- 50 C 1.030 81 H 0.967 80 H 0.953 48 C 0.936 50 6 C 3.921 -- 51 N 1.437 59 C 1.241 49 C 1.030 51 7 N 3.026 -- 50 C 1.437 52 C 1.346 52 6 C 3.958 -- 53 N 1.515 51 N 1.346 82 H 0.957 53 7 N 2.997 -- 52 C 1.515 54 C 1.258 54 6 C 3.971 -- 55 C 1.286 53 N 1.258 59 C 1.241 55 6 C 3.963 -- 56 C 1.528 54 C 1.286 83 H 0.968 58 C 0.109 56 6 C 3.968 -- 55 C 1.528 57 C 1.340 84 H 0.970 57 6 C 3.979 -- 58 C 1.532 56 C 1.340 85 H 0.970 58 6 C 3.960 -- 57 C 1.532 59 C 1.288 86 H 0.964 55 C 0.109 59 6 C 3.988 -- 58 C 1.288 54 C 1.241 50 C 1.241 60 1 H 0.997 -- 24 C 0.932 61 1 H 0.994 -- 24 C 0.955 62 1 H 0.996 -- 25 C 0.965 63 1 H 0.994 -- 25 C 0.965 64 1 H 0.998 -- 28 C 0.956 65 1 H 0.998 -- 31 C 0.968 66 1 H 0.997 -- 32 C 0.969 67 1 H 0.997 -- 33 C 0.968 68 1 H 0.998 -- 34 C 0.950 69 1 H 0.998 -- 36 C 0.960 70 1 H 0.996 -- 36 C 0.952 71 1 H 0.997 -- 37 C 0.953 72 1 H 0.998 -- 37 C 0.972 73 1 H 0.993 -- 40 C 0.928 74 1 H 0.998 -- 43 C 0.969 75 1 H 0.998 -- 44 C 0.971 76 1 H 0.998 -- 45 C 0.971 77 1 H 0.999 -- 46 C 0.963 78 1 H 0.997 -- 48 C 0.955 79 1 H 0.996 -- 48 C 0.938 80 1 H 0.995 -- 49 C 0.953 81 1 H 0.997 -- 49 C 0.967 82 1 H 0.999 -- 52 C 0.957 83 1 H 0.997 -- 55 C 0.968 84 1 H 0.997 -- 56 C 0.970 85 1 H 0.997 -- 57 C 0.970 86 1 H 0.998 -- 58 C 0.964 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.747 -1.428 6.891 full: 2.731 -1.706 7.455 20.640 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -97.677 33.372 -32.381 -61.276 13.174 130.058 q+dip: -97.932 41.235 -38.535 -72.722 8.677 136.467 full: -101.031 36.883 -33.434 -73.407 13.349 134.464 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 707.7230023 center of mass at/Å : -4.8995274 1.6372630 3.7080845 moments of inertia/u·Å² : 0.5321035E+04 0.8856420E+04 0.9540731E+04 rotational constants/cm⁻¹ : 0.3168111E-02 0.1903436E-02 0.1766912E-02 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9527987 2 42 Mo 3 7 N 1.9698120 3 7 N 4 6 C 1.4461555 4 6 C 5 6 C 1.5298252 2 42 Mo 6 7 N 2.1558810 (max) 5 6 C 6 7 N 1.4643965 6 7 N 7 6 C 1.4665907 1 7 N 8 6 C 1.4557707 7 6 C 8 6 C 1.5241831 6 7 N 9 6 C 1.4714572 9 6 C 10 6 C 1.5260488 2 42 Mo 11 7 N 1.9290138 10 6 C 11 7 N 1.4433203 8 6 C 12 1 H 1.1005972 8 6 C 13 1 H 1.1018458 7 6 C 14 1 H 1.0935648 7 6 C 15 1 H 1.0983421 10 6 C 16 1 H 1.1003077 10 6 C 17 1 H 1.1040764 9 6 C 18 1 H 1.0921117 9 6 C 19 1 H 1.0971234 4 6 C 20 1 H 1.1005740 4 6 C 21 1 H 1.1053600 5 6 C 22 1 H 1.0917990 5 6 C 23 1 H 1.0987890 1 7 N 24 6 C 1.4403062 26 6 C 27 7 N 1.3203665 27 7 N 28 6 C 1.3322840 28 6 C 29 7 N 1.3039688 29 7 N 30 6 C 1.3527334 30 6 C 31 6 C 1.4089497 31 6 C 32 6 C 1.3710766 32 6 C 33 6 C 1.4006285 33 6 C 34 6 C 1.3714647 26 6 C 35 6 C 1.4212506 30 6 C 35 6 C 1.4246833 34 6 C 35 6 C 1.4095465 11 7 N 36 6 C 1.4432045 36 6 C 37 6 C 1.5244095 2 42 Mo 38 6 C 2.1475195 37 6 C 38 6 C 1.5385517 2 42 Mo 39 7 N 2.0180796 38 6 C 39 7 N 1.3970557 39 7 N 40 6 C 1.3320849 40 6 C 41 7 N 1.2995230 41 7 N 42 6 C 1.3769537 42 6 C 43 6 C 1.3972268 43 6 C 44 6 C 1.3798450 44 6 C 45 6 C 1.3883079 45 6 C 46 6 C 1.3838446 38 6 C 47 6 C 1.4757860 42 6 C 47 6 C 1.4147414 46 6 C 47 6 C 1.3895458 3 7 N 48 6 C 1.4304068 49 6 C 50 6 C 1.4876781 50 6 C 51 7 N 1.3242946 51 7 N 52 6 C 1.3315276 52 6 C 53 7 N 1.3045917 53 7 N 54 6 C 1.3563023 54 6 C 55 6 C 1.4067432 55 6 C 56 6 C 1.3712560 56 6 C 57 6 C 1.4004907 57 6 C 58 6 C 1.3712068 50 6 C 59 6 C 1.4213292 54 6 C 59 6 C 1.4238110 58 6 C 59 6 C 1.4082106 24 6 C 60 1 H 1.0921176 24 6 C 61 1 H 1.1024468 25 6 C 62 1 H 1.0884535 25 6 C 63 1 H 1.0909275 28 6 C 64 1 H 1.0815441 31 6 C 65 1 H 1.0791207 32 6 C 66 1 H 1.0800301 33 6 C 67 1 H 1.0804386 34 6 C 68 1 H 1.0790371 36 6 C 69 1 H 1.1004068 36 6 C 70 1 H 1.1026897 37 6 C 71 1 H 1.0978719 37 6 C 72 1 H 1.0915869 40 6 C 73 1 H 1.0852620 43 6 C 74 1 H 1.0794604 44 6 C 75 1 H 1.0806301 45 6 C 76 1 H 1.0801888 46 6 C 77 1 H 1.0821515 48 6 C 78 1 H 1.1040715 48 6 C 79 1 H 1.0932533 49 6 C 80 1 H 1.0907683 49 6 C 81 1 H 1.0888919 52 6 C 82 1 H 1.0844561 55 6 C 83 1 H 1.0787284 (min) 56 6 C 84 1 H 1.0799885 57 6 C 85 1 H 1.0800634 58 6 C 86 1 H 1.0790936 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0907223 1.1053600 1.0787284 6 C 6 C 27 1.4285423 1.5385517 1.3710766 6 C 7 N 21 1.3853950 1.4714572 1.2995230 6 C 42 Mo 1 2.1475195 2.1475195 2.1475195 7 N 42 Mo 5 2.0051170 2.1558810 1.9290138 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -4.12 11.03 18.65 24.51 33.81 40.62 eigval : 50.03 56.23 57.84 68.10 74.05 82.88 eigval : 91.25 104.23 112.17 125.40 135.54 145.26 eigval : 155.39 157.89 161.47 170.47 178.81 187.23 eigval : 198.78 216.65 220.67 230.33 242.28 250.57 eigval : 258.69 266.34 268.12 281.50 288.80 291.43 eigval : 303.75 314.41 331.63 361.29 369.27 375.90 eigval : 384.56 389.48 396.45 420.41 421.71 426.24 eigval : 428.72 430.19 432.81 440.50 460.23 474.17 eigval : 481.97 486.04 495.26 497.96 499.22 509.90 eigval : 518.17 522.50 526.54 536.00 540.74 543.69 eigval : 564.20 568.20 576.55 591.22 613.25 620.61 eigval : 624.90 639.85 653.56 711.85 723.23 742.00 eigval : 753.48 761.14 764.37 769.77 771.04 774.40 eigval : 794.46 798.30 802.36 804.82 810.45 854.15 eigval : 857.10 861.56 867.69 868.70 875.76 878.03 eigval : 879.51 883.84 894.83 898.84 900.25 900.51 eigval : 904.05 907.22 907.32 917.31 923.58 925.36 eigval : 935.24 944.70 958.34 965.57 974.37 985.08 eigval : 1007.09 1012.16 1021.13 1035.48 1040.83 1042.93 eigval : 1054.31 1056.62 1065.67 1070.94 1073.96 1076.79 eigval : 1079.47 1083.72 1088.96 1102.23 1108.46 1121.44 eigval : 1128.13 1132.28 1136.13 1145.13 1145.76 1149.28 eigval : 1159.10 1166.44 1172.49 1173.43 1176.44 1180.50 eigval : 1183.87 1184.36 1196.02 1202.09 1206.10 1211.53 eigval : 1212.78 1215.43 1228.01 1231.25 1236.03 1237.19 eigval : 1237.48 1239.23 1240.43 1240.97 1252.39 1258.63 eigval : 1263.30 1269.23 1285.22 1292.49 1297.08 1300.23 eigval : 1300.61 1306.56 1310.80 1316.45 1318.76 1326.46 eigval : 1328.84 1329.91 1331.35 1338.69 1339.67 1346.73 eigval : 1348.01 1353.24 1355.11 1357.93 1375.84 1380.76 eigval : 1424.56 1429.85 1430.79 1436.59 1440.50 1450.88 eigval : 1451.30 1452.11 1452.85 1454.60 1456.02 1459.41 eigval : 1471.58 1476.21 1480.59 1491.91 1493.42 1495.00 eigval : 1496.05 1515.36 1518.30 1528.42 1536.82 1551.89 eigval : 1585.07 1587.08 1587.98 2789.25 2802.44 2809.60 eigval : 2814.90 2821.15 2831.17 2861.41 2862.52 2870.12 eigval : 2872.62 2894.62 2897.60 2900.12 2913.23 2949.92 eigval : 2962.45 2969.90 2976.92 2979.66 2984.55 2994.67 eigval : 2999.48 3002.26 3012.27 3020.65 3027.90 3050.25 eigval : 3058.98 3068.38 3073.58 3076.59 3080.64 3080.95 eigval : 3083.16 3089.09 3092.33 3093.13 3101.70 3104.16 reduced masses (amu) 1: 14.44 2: 19.72 3: 20.35 4: 18.82 5: 21.14 6: 15.76 7: 12.58 8: 12.86 9: 12.90 10: 13.70 11: 12.01 12: 11.51 13: 14.87 14: 13.67 15: 14.82 16: 11.49 17: 11.87 18: 11.45 19: 12.94 20: 14.88 21: 21.35 22: 13.57 23: 12.12 24: 17.17 25: 11.67 26: 11.07 27: 12.93 28: 11.32 29: 12.43 30: 16.84 31: 9.29 32: 12.06 33: 11.27 34: 13.90 35: 11.79 36: 12.37 37: 13.54 38: 19.94 39: 15.21 40: 22.86 41: 14.15 42: 11.09 43: 11.19 44: 32.50 45: 29.99 46: 25.53 47: 11.07 48: 16.00 49: 11.79 50: 10.59 51: 11.50 52: 11.60 53: 13.50 54: 10.11 55: 10.08 56: 10.60 57: 10.27 58: 11.23 59: 13.22 60: 14.47 61: 13.80 62: 11.24 63: 12.39 64: 12.24 65: 12.81 66: 13.57 67: 11.73 68: 12.53 69: 13.85 70: 12.38 71: 11.30 72: 10.63 73: 10.71 74: 10.01 75: 10.51 76: 10.35 77: 9.67 78: 10.58 79: 11.34 80: 10.70 81: 10.84 82: 11.52 83: 10.46 84: 10.79 85: 11.53 86: 9.49 87: 4.36 88: 6.24 89: 9.74 90: 3.90 91: 6.14 92: 10.77 93: 9.49 94: 11.30 95: 5.87 96: 5.20 97: 5.65 98: 4.45 99: 3.52 100: 3.64 101: 7.41 102: 8.35 103: 6.99 104: 4.60 105: 6.42 106: 9.34 107: 5.30 108: 8.00 109: 6.03 110: 4.03 111: 6.27 112: 3.11 113: 3.25 114: 3.31 115: 8.48 116: 8.76 117: 9.30 118: 9.97 119: 9.75 120: 8.52 121: 7.21 122: 7.20 123: 7.80 124: 8.20 125: 8.62 126: 7.59 127: 7.82 128: 7.32 129: 8.09 130: 7.02 131: 6.13 132: 8.76 133: 6.21 134: 9.03 135: 8.24 136: 7.92 137: 9.91 138: 6.02 139: 8.74 140: 7.29 141: 6.96 142: 5.71 143: 5.57 144: 7.60 145: 7.88 146: 7.74 147: 4.37 148: 5.45 149: 3.10 150: 3.12 151: 3.10 152: 6.89 153: 4.17 154: 8.25 155: 8.65 156: 5.11 157: 5.94 158: 6.24 159: 5.44 160: 5.24 161: 4.78 162: 4.63 163: 4.86 164: 4.07 165: 4.15 166: 4.24 167: 3.64 168: 4.08 169: 4.68 170: 7.73 171: 4.61 172: 4.14 173: 9.98 174: 10.25 175: 4.88 176: 5.73 177: 7.87 178: 8.94 179: 3.79 180: 5.71 181: 4.85 182: 4.59 183: 7.30 184: 5.53 185: 8.70 186: 4.26 187: 4.37 188: 10.72 189: 9.54 190: 8.67 191: 10.25 192: 10.69 193: 10.63 194: 9.29 195: 9.54 196: 9.60 197: 2.09 198: 5.67 199: 2.42 200: 3.05 201: 3.34 202: 2.03 203: 4.72 204: 2.52 205: 7.11 206: 7.68 207: 2.42 208: 2.88 209: 2.77 210: 2.03 211: 9.16 212: 11.40 213: 11.54 214: 11.75 215: 11.73 216: 11.48 217: 11.48 218: 11.47 219: 11.57 220: 1.84 221: 1.85 222: 1.71 223: 1.89 224: 1.88 225: 1.72 226: 1.53 227: 1.55 228: 1.54 229: 1.51 230: 1.74 231: 1.76 232: 1.74 233: 1.74 234: 1.70 235: 1.73 236: 1.73 237: 1.71 238: 1.73 239: 1.72 240: 1.78 241: 1.77 242: 1.71 243: 1.70 244: 1.79 245: 1.77 246: 1.80 247: 1.78 248: 1.77 249: 1.76 250: 1.76 251: 1.86 252: 1.81 253: 1.81 254: 1.87 255: 1.87 256: 1.88 257: 1.87 258: 1.87 IR intensities (km·mol⁻¹) 1: 7.62 2: 8.47 3: 5.25 4: 0.50 5: 1.46 6: 13.45 7: 5.75 8: 1.03 9: 2.38 10: 14.42 11: 3.24 12: 3.70 13: 5.29 14: 3.00 15: 3.07 16: 2.24 17: 3.40 18: 13.74 19: 4.17 20: 6.65 21: 26.64 22: 2.55 23: 15.06 24: 3.99 25: 5.30 26: 0.18 27: 7.11 28: 8.40 29: 22.74 30: 11.22 31: 7.19 32: 7.96 33: 2.47 34: 4.41 35: 2.68 36: 15.68 37: 4.38 38: 17.32 39: 72.07 40: 16.97 41: 13.25 42: 39.95 43: 15.46 44: 19.69 45: 41.71 46: 23.15 47: 27.42 48: 15.13 49: 5.46 50: 20.37 51: 14.92 52: 10.72 53: 63.96 54: 1.50 55: 9.28 56: 5.07 57: 23.06 58: 5.14 59: 11.87 60: 46.50 61: 34.09 62: 3.11 63: 4.03 64: 35.46 65: 1.63 66: 38.79 67: 42.89 68: 4.63 69: 14.72 70: 1.34 71: 15.43 72: 29.10 73: 41.46 74: 90.41 75: 17.30 76: 2.83 77: 7.61 78: 4.78 79: 33.36 80: 3.88 81: 10.60 82: 25.31 83: 3.25 84: 2.26 85: 13.65 86: 57.13 87: 15.70 88: 36.37 89: 51.40 90: 26.64 91: 76.18 92: 20.53 93: 7.00 94: 3.96 95: 20.52 96: 37.63 97: 49.94 98: 14.34 99: 9.00 100: 31.22 101: 27.59 102: 8.27 103: 24.02 104: 1.72 105:115.57 106:105.44 107: 66.31 108: 49.16 109: 38.96 110: 0.85 111: 37.87 112: 13.17 113: 0.31 114: 6.37 115:118.85 116: 28.12 117: 40.93 118: 16.53 119: 32.02 120: 33.48 121: 29.97 122: 24.12 123: 10.82 124: 4.31 125: 12.94 126: 33.23 127: 9.07 128: 91.49 129: 28.48 130: 12.20 131: 1.80 132: 91.20 133: 8.75 134:150.46 135: 91.52 136: 29.46 137: 73.76 138: 59.29 139: 88.99 140: 2.53 141:104.71 142: 85.45 143: 16.78 144: 46.22 145: 11.56 146: 37.97 147: 17.35 148: 30.33 149: 13.79 150: 28.38 151: 19.14 152: 5.72 153: 66.76 154: 88.45 155: 37.93 156: 46.46 157:101.96 158: 90.85 159:103.39 160: 20.25 161: 59.94 162: 18.14 163: 15.43 164: 16.64 165: 19.01 166: 0.44 167: 86.88 168:124.06 169: 14.36 170: 26.80 171:120.07 172: 16.28 173:207.92 174:207.69 175: 15.62 176:473.86 177:128.65 178:179.19 179: 76.04 180:409.85 181:160.36 182: 58.95 183:487.50 184: 71.70 185:419.67 186: 14.98 187: 52.28 188:112.38 189:179.88 190: 14.67 191:284.14 192:111.31 193:352.17 194: 26.23 195: 51.54 196: 11.59 197: 76.73 198:556.82 199:109.86 200: 78.53 201:176.35 202: 6.08 203:452.26 204: 38.06 205:315.23 206:867.57 207: 12.10 208: 77.25 209: 78.55 210: 47.10 211:503.06 212: 4.23 213:740.73 214:352.46 215:****** 216: 78.86 217: 41.21 218:108.83 219: 45.81 220:125.26 221: 32.00 222: 64.61 223: 37.27 224: 33.70 225:367.12 226:336.23 227: 55.03 228:735.73 229:203.78 230:198.13 231: 46.62 232:178.53 233:467.54 234: 26.55 235: 10.25 236:111.29 237: 3.05 238: 31.93 239: 13.56 240: 69.32 241:206.92 242:159.28 243:127.53 244: 79.10 245:101.40 246: 5.87 247: 70.67 248: 45.95 249: 13.43 250:132.96 251:123.06 252: 72.44 253:169.14 254:110.84 255:221.88 256:254.09 257: 47.02 258:233.88 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 4.1188178591161444 ................................................... : SETUP : :.................................................: : # frequencies 252 : : # 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 4.12 -2.91399 ( 0.00%) -1.79595 (100.00%) -1.79600 2 11.03 -2.33068 ( 0.24%) -1.50436 ( 99.76%) -1.50631 3 18.65 -2.01924 ( 1.90%) -1.34860 ( 98.10%) -1.36135 4 24.51 -1.85771 ( 5.46%) -1.26778 ( 94.54%) -1.29996 5 33.81 -1.66739 ( 17.29%) -1.17246 ( 82.71%) -1.25803 6 40.62 -1.55894 ( 30.34%) -1.11810 ( 69.66%) -1.25184 7 50.03 -1.43597 ( 50.06%) -1.05637 ( 49.94%) -1.24638 8 56.23 -1.36708 ( 61.54%) -1.02174 ( 38.46%) -1.23425 9 57.84 -1.35045 ( 64.17%) -1.01337 ( 35.83%) -1.22968 10 68.10 -1.25446 ( 77.48%) -0.96501 ( 22.52%) -1.18929 11 74.05 -1.20535 ( 82.79%) -0.94021 ( 17.21%) -1.15972 12 82.88 -1.13941 ( 88.30%) -0.90685 ( 11.70%) -1.11220 13 91.25 -1.08323 ( 91.73%) -0.87834 ( 8.27%) -1.06629 14 104.23 -1.00587 ( 94.97%) -0.83895 ( 5.03%) -0.99748 15 112.17 -0.96334 ( 96.20%) -0.81719 ( 3.80%) -0.95779 16 125.40 -0.89903 ( 97.53%) -0.78415 ( 2.47%) -0.89620 17 135.54 -0.85446 ( 98.18%) -0.76112 ( 1.82%) -0.85277 18 145.26 -0.81497 ( 98.62%) -0.74061 ( 1.38%) -0.81394 19 155.39 -0.77675 ( 98.94%) -0.72064 ( 1.06%) -0.77615 20 157.89 -0.76771 ( 99.00%) -0.71590 ( 1.00%) -0.76719 21 161.47 -0.75507 ( 99.09%) -0.70926 ( 0.91%) -0.75465 22 170.47 -0.72459 ( 99.27%) -0.69319 ( 0.73%) -0.72436 23 178.81 -0.69792 ( 99.39%) -0.67905 ( 0.61%) -0.69781 24 187.23 -0.67236 ( 99.49%) -0.66542 ( 0.51%) -0.67233 25 198.78 -0.63933 ( 99.60%) -0.64768 ( 0.40%) -0.63936 26 216.65 -0.59241 ( 99.72%) -0.62219 ( 0.28%) -0.59249 27 220.67 -0.58246 ( 99.74%) -0.61673 ( 0.26%) -0.58255 28 230.33 -0.55945 ( 99.78%) -0.60404 ( 0.22%) -0.55955 29 242.28 -0.53253 ( 99.82%) -0.58906 ( 0.18%) -0.53263 30 250.57 -0.51477 ( 99.84%) -0.57909 ( 0.16%) -0.51487 31 258.69 -0.49809 ( 99.86%) -0.56965 ( 0.14%) -0.49819 32 266.34 -0.48295 ( 99.88%) -0.56100 ( 0.12%) -0.48304 33 268.12 -0.47952 ( 99.88%) -0.55904 ( 0.12%) -0.47962 34 281.50 -0.45455 ( 99.90%) -0.54461 ( 0.10%) -0.45463 35 288.80 -0.44155 ( 99.91%) -0.53702 ( 0.09%) -0.44163 36 291.43 -0.43698 ( 99.91%) -0.53434 ( 0.09%) -0.43707 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.101E+19 23556.787 150.181 146.333 ROT 0.512E+08 888.752 2.981 38.258 INT 0.518E+26 24445.540 153.162 184.591 TR 0.182E+29 1481.254 4.968 45.530 TOT 25926.7938 158.1305 230.1211 962.8269 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.413170E-01 0.725468E+00 0.109338E+00 0.616130E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -127.892361482740 Eh :: ::.................................................:: :: total energy -128.508491375720 Eh :: :: zero point energy 0.684150898270 Eh :: :: G(RRHO) w/o ZPVE -0.068021005291 Eh :: :: G(RRHO) contrib. 0.616129892980 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -128.508491375720 Eh | | TOTAL ENTHALPY -127.783023501652 Eh | | TOTAL FREE ENERGY -127.892361482740 Eh | | GRADIENT NORM 0.000346227551 Eh/α | | HOMO-LUMO GAP 0.105797490312 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:20.012 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.320 sec * cpu-time: 0 d, 0 h, 3 min, 41.207 sec * ratio c/w: 7.811 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.066 sec * cpu-time: 0 d, 0 h, 0 min, 0.515 sec * ratio c/w: 7.795 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.624 sec * cpu-time: 0 d, 0 h, 1 min, 0.950 sec * ratio c/w: 7.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.506 sec * cpu-time: 0 d, 0 h, 2 min, 38.855 sec * ratio c/w: 7.747 speedup