----------------------------------------------------------- | ===================== | | 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 09:47:29.258 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111212111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 120 2 fragment masses (1/2) : 862.05 2.02 CMA distance (Bohr) : 5.608 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 305 : : # atomic orbitals 304 : : # shells 182 : : # electrons 305 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -164.1094850 -0.164109E+03 0.373E-05 1.34 0.0 T 2 -164.1094850 0.833325E-10 0.136E-04 1.34 66.4 T 3 -164.1094850 -0.827072E-10 0.415E-05 1.34 218.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6661392 -18.1266 ... ... ... ... 147 2.0000 -0.3739783 -10.1765 148 2.0000 -0.3701545 -10.0724 149 2.0000 -0.3243202 -8.8252 150 2.0000 -0.3239371 -8.8148 151 2.0000 -0.3080643 -8.3829 152 1.6927 -0.2758563 -7.5064 153 1.3073 -0.2743120 -7.4644 (HOMO) 154 -0.2250120 -6.1229 (LUMO) 155 -0.2234064 -6.0792 156 -0.2225611 -6.0562 157 -0.2220558 -6.0424 158 -0.2210537 -6.0152 ... ... ... 304 1.3059362 35.5363 ------------------------------------------------------------- HL-Gap 0.0493000 Eh 1.3415 eV Fermi-level -0.2623988 Eh -7.1402 eV SCC (total) 0 d, 0 h, 0 min, 0.124 sec SCC setup ... 0 min, 0.003 sec ( 2.408%) Dispersion ... 0 min, 0.003 sec ( 2.134%) classical contributions ... 0 min, 0.000 sec ( 0.222%) integral evaluation ... 0 min, 0.012 sec ( 9.490%) iterations ... 0 min, 0.040 sec ( 32.343%) molecular gradient ... 0 min, 0.065 sec ( 52.382%) printout ... 0 min, 0.001 sec ( 1.001%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.614590876644 Eh :: :: total w/o Gsasa/hb -161.558448668731 Eh :: :: gradient norm 0.081518690661 Eh/a0 :: :: HOMO-LUMO gap 1.341520780453 eV :: ::.................................................:: :: SCC energy -164.109484968993 Eh :: :: -> isotropic ES 0.054924709072 Eh :: :: -> anisotropic ES 0.034677380573 Eh :: :: -> anisotropic XC 0.107408559996 Eh :: :: -> dispersion -0.164435642273 Eh :: :: -> Gsolv -0.058875244414 Eh :: :: -> Gelec -0.002733036501 Eh :: :: -> Gsasa -0.060666087784 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.489538932713 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0021330069643581E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010046 0.010058 0.010138 0.010182 0.010249 0.010275 0.010411 0.010440 0.010480 0.010545 0.010640 Highest eigenvalues 1.931440 1.932142 1.932669 1.946266 1.947009 1.947995 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.1094850 -0.164109E+03 0.155E-05 1.34 0.0 T 2 -164.1094850 0.206057E-10 0.661E-05 1.34 137.0 T 3 -164.1094850 -0.221121E-10 0.140E-05 1.34 645.5 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.066 sec * total energy : -161.6145909 Eh change -0.6224354E-11 Eh gradient norm : 0.0815187 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3739567 α lambda -0.2144843E-01 maximum displ.: 0.0948843 α in ANC's #79, #214, #209, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.2463840 -0.164246E+03 0.811E-01 1.46 0.0 T 2 -164.2106016 0.357824E-01 0.321E+00 1.42 1.0 T 3 -164.2482061 -0.376045E-01 0.417E-01 1.50 1.0 T 4 -164.2475288 0.677303E-03 0.497E-01 1.51 1.0 T 5 -164.2484779 -0.949024E-03 0.349E-01 1.49 1.0 T 6 -164.2489467 -0.468819E-03 0.170E-01 1.51 1.0 T 7 -164.2490627 -0.116026E-03 0.533E-02 1.51 1.0 T 8 -164.2490621 0.585100E-06 0.529E-02 1.51 1.0 T 9 -164.2490748 -0.126452E-04 0.609E-03 1.51 1.5 T 10 -164.2490736 0.118781E-05 0.177E-02 1.51 1.0 T 11 -164.2490745 -0.918497E-06 0.126E-02 1.51 1.0 T 12 -164.2490751 -0.614772E-06 0.150E-03 1.51 6.0 T 13 -164.2490751 -0.253400E-07 0.518E-04 1.51 17.5 T 14 -164.2490751 0.672472E-08 0.151E-03 1.51 6.0 T 15 -164.2490751 -0.946272E-08 0.696E-05 1.51 130.0 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.065 sec * total energy : -161.6277221 Eh change -0.1313124E-01 Eh gradient norm : 0.0328125 Eh/α predicted -0.1222490E-01 ( -6.90%) displ. norm : 0.3754036 α lambda -0.7052703E-02 maximum displ.: 0.1129960 α in ANC's #72, #79, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.3279414 -0.164328E+03 0.549E-01 1.40 0.0 T 2 -164.2961506 0.317907E-01 0.288E+00 1.41 1.0 T 3 -164.3291948 -0.330442E-01 0.152E-01 1.44 1.0 T 4 -164.3292208 -0.260751E-04 0.128E-01 1.42 1.0 T 5 -164.3290416 0.179278E-03 0.213E-01 1.42 1.0 T 6 -164.3292656 -0.224014E-03 0.923E-02 1.43 1.0 T 7 -164.3293173 -0.517268E-04 0.224E-02 1.43 1.0 T 8 -164.3293199 -0.258839E-05 0.765E-03 1.43 1.2 T 9 -164.3293205 -0.649793E-06 0.927E-03 1.43 1.0 T 10 -164.3293202 0.364841E-06 0.657E-03 1.43 1.4 T 11 -164.3293210 -0.813831E-06 0.134E-03 1.43 6.8 T 12 -164.3293210 0.259132E-07 0.165E-03 1.43 5.5 T 13 -164.3293210 -0.527258E-07 0.267E-04 1.43 33.9 T 14 -164.3293210 -0.168802E-08 0.103E-04 1.43 87.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.066 sec * total energy : -161.6305616 Eh change -0.2839500E-02 Eh gradient norm : 0.0184914 Eh/α predicted -0.4024068E-02 ( 41.72%) displ. norm : 0.2139940 α lambda -0.1767044E-02 maximum displ.: 0.0678101 α in ANC's #22, #30, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.3216598 -0.164322E+03 0.216E-01 1.48 0.0 T 2 -164.3169387 0.472111E-02 0.111E+00 1.46 1.0 T 3 -164.3218095 -0.487084E-02 0.760E-02 1.48 1.0 T 4 -164.3216329 0.176682E-03 0.181E-01 1.49 1.0 T 5 -164.3218158 -0.182906E-03 0.571E-02 1.49 1.0 T 6 -164.3218367 -0.208944E-04 0.174E-02 1.49 1.0 T 7 -164.3218381 -0.141651E-05 0.922E-03 1.49 1.0 T 8 -164.3218385 -0.444935E-06 0.271E-03 1.49 3.3 T 9 -164.3218386 -0.975959E-07 0.147E-03 1.49 6.2 T 10 -164.3218387 -0.352384E-07 0.155E-03 1.49 5.8 T 11 -164.3218387 -0.152799E-07 0.270E-04 1.49 33.6 T 12 -164.3218387 -0.107650E-08 0.283E-04 1.49 32.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.064 sec * total energy : -161.6316900 Eh change -0.1128435E-02 Eh gradient norm : 0.0054278 Eh/α predicted -0.9239961E-03 ( -18.12%) displ. norm : 0.2547383 α lambda -0.6452857E-03 maximum displ.: 0.1022589 α in ANC's #22, #16, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.3145095 -0.164315E+03 0.758E-02 1.48 0.0 T 2 -164.3137407 0.768820E-03 0.382E-01 1.49 1.0 T 3 -164.3145323 -0.791608E-03 0.348E-02 1.48 1.0 T 4 -164.3145295 0.279892E-05 0.410E-02 1.49 1.0 T 5 -164.3145315 -0.205053E-05 0.400E-02 1.49 1.0 T 6 -164.3145379 -0.633781E-05 0.763E-03 1.49 1.2 T 7 -164.3145382 -0.306591E-06 0.528E-03 1.49 1.7 T 8 -164.3145384 -0.158373E-06 0.115E-03 1.49 7.9 T 9 -164.3145384 -0.125653E-07 0.118E-03 1.49 7.7 T 10 -164.3145384 -0.212714E-08 0.677E-04 1.49 13.4 T 11 -164.3145384 -0.511392E-08 0.219E-04 1.49 41.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.064 sec * total energy : -161.6321708 Eh change -0.4807424E-03 Eh gradient norm : 0.0039379 Eh/α predicted -0.3435816E-03 ( -28.53%) displ. norm : 0.3778316 α lambda -0.5798931E-03 maximum displ.: 0.1609698 α in ANC's #22, #16, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.3121853 -0.164312E+03 0.142E-01 1.47 0.0 T 2 -164.3094847 0.270059E-02 0.795E-01 1.48 1.0 T 3 -164.3122722 -0.278750E-02 0.429E-02 1.47 1.0 T 4 -164.3122783 -0.606253E-05 0.203E-02 1.47 1.0 T 5 -164.3122766 0.169140E-05 0.219E-02 1.48 1.0 T 6 -164.3122773 -0.690982E-06 0.193E-02 1.48 1.0 T 7 -164.3122793 -0.201156E-05 0.961E-03 1.48 1.0 T 8 -164.3122798 -0.471617E-06 0.191E-03 1.48 4.7 T 9 -164.3122798 -0.452164E-07 0.183E-03 1.48 4.9 T 10 -164.3122798 -0.118092E-09 0.134E-03 1.48 6.7 T 11 -164.3122799 -0.303384E-07 0.430E-04 1.48 21.0 T 12 -164.3122799 -0.189127E-08 0.299E-04 1.48 30.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.065 sec * total energy : -161.6326060 Eh change -0.4352445E-03 Eh gradient norm : 0.0051229 Eh/α predicted -0.3313401E-03 ( -23.87%) displ. norm : 0.4273633 α lambda -0.4804621E-03 maximum displ.: 0.1802561 α in ANC's #22, #16, #19, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.3139295 -0.164314E+03 0.156E-01 1.46 0.0 T 2 -164.3108583 0.307118E-02 0.872E-01 1.47 1.0 T 3 -164.3140313 -0.317292E-02 0.435E-02 1.46 1.0 T 4 -164.3140325 -0.128887E-05 0.355E-02 1.46 1.0 T 5 -164.3140199 0.126164E-04 0.554E-02 1.46 1.0 T 6 -164.3140384 -0.184583E-04 0.990E-03 1.46 1.0 T 7 -164.3140391 -0.687516E-06 0.766E-03 1.46 1.2 T 8 -164.3140392 -0.170999E-06 0.219E-03 1.46 4.1 T 9 -164.3140393 -0.463860E-07 0.179E-03 1.46 5.1 T 10 -164.3140393 -0.212483E-07 0.140E-03 1.46 6.5 T 11 -164.3140393 -0.312846E-07 0.635E-04 1.46 14.3 T 12 -164.3140393 -0.244518E-08 0.349E-04 1.46 26.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.065 sec * total energy : -161.6329745 Eh change -0.3685101E-03 Eh gradient norm : 0.0047749 Eh/α predicted -0.2841075E-03 ( -22.90%) displ. norm : 0.4355210 α lambda -0.4042890E-03 maximum displ.: 0.1668027 α in ANC's #22, #16, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.3183993 -0.164318E+03 0.149E-01 1.45 0.0 T 2 -164.3158112 0.258804E-02 0.810E-01 1.45 1.0 T 3 -164.3184886 -0.267739E-02 0.416E-02 1.44 1.0 T 4 -164.3184825 0.611404E-05 0.482E-02 1.45 1.0 T 5 -164.3184856 -0.309098E-05 0.416E-02 1.45 1.0 T 6 -164.3184950 -0.942180E-05 0.133E-02 1.45 1.0 T 7 -164.3184961 -0.107870E-05 0.754E-03 1.45 1.2 T 8 -164.3184963 -0.211511E-06 0.169E-03 1.45 5.4 T 9 -164.3184963 -0.605747E-07 0.141E-03 1.45 6.4 T 10 -164.3184964 -0.182280E-07 0.122E-03 1.45 7.4 T 11 -164.3184964 -0.191742E-07 0.525E-04 1.45 17.2 T 12 -164.3184964 -0.144817E-08 0.322E-04 1.45 28.2 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.064 sec * total energy : -161.6332832 Eh change -0.3086107E-03 Eh gradient norm : 0.0032521 Eh/α predicted -0.2404875E-03 ( -22.07%) displ. norm : 0.4120630 α lambda -0.3067586E-03 maximum displ.: 0.1455151 α in ANC's #6, #16, #18, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.3225839 -0.164323E+03 0.131E-01 1.44 0.0 T 2 -164.3207321 0.185178E-02 0.684E-01 1.44 1.0 T 3 -164.3226525 -0.192042E-02 0.371E-02 1.43 1.0 T 4 -164.3226461 0.641897E-05 0.455E-02 1.44 1.0 T 5 -164.3226483 -0.221250E-05 0.403E-02 1.44 1.0 T 6 -164.3226568 -0.848041E-05 0.156E-02 1.44 1.0 T 7 -164.3226583 -0.151465E-05 0.576E-03 1.44 1.6 T 8 -164.3226584 -0.124483E-06 0.146E-03 1.44 6.2 T 9 -164.3226585 -0.507693E-07 0.129E-03 1.44 7.0 T 10 -164.3226585 -0.975331E-08 0.833E-04 1.44 10.9 T 11 -164.3226585 -0.118201E-07 0.418E-04 1.44 21.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.065 sec * total energy : -161.6335152 Eh change -0.2320573E-03 Eh gradient norm : 0.0023877 Eh/α predicted -0.1794244E-03 ( -22.68%) displ. norm : 0.3872311 α lambda -0.2284603E-03 maximum displ.: 0.1525859 α in ANC's #6, #18, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.3247148 -0.164325E+03 0.122E-01 1.43 0.0 T 2 -164.3232029 0.151186E-02 0.607E-01 1.43 1.0 T 3 -164.3247763 -0.157339E-02 0.325E-02 1.42 1.0 T 4 -164.3247748 0.153555E-05 0.321E-02 1.42 1.0 T 5 -164.3247650 0.979545E-05 0.494E-02 1.43 1.0 T 6 -164.3247787 -0.137033E-04 0.163E-02 1.43 1.0 T 7 -164.3247803 -0.163191E-05 0.499E-03 1.43 1.8 T 8 -164.3247804 -0.821556E-07 0.173E-03 1.43 5.2 T 9 -164.3247805 -0.528157E-07 0.101E-03 1.43 9.0 T 10 -164.3247805 0.466869E-08 0.694E-04 1.43 13.0 T 11 -164.3247805 -0.101404E-07 0.295E-04 1.43 30.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.066 sec * total energy : -161.6336902 Eh change -0.1750155E-03 Eh gradient norm : 0.0025446 Eh/α predicted -0.1313644E-03 ( -24.94%) displ. norm : 0.3646465 α lambda -0.1900597E-03 maximum displ.: 0.1566970 α in ANC's #6, #18, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.3249541 -0.164325E+03 0.115E-01 1.41 0.0 T 2 -164.3236830 0.127110E-02 0.542E-01 1.42 1.0 T 3 -164.3250103 -0.132734E-02 0.292E-02 1.41 1.0 T 4 -164.3250112 -0.869427E-06 0.230E-02 1.41 1.0 T 5 -164.3250087 0.248957E-05 0.310E-02 1.42 1.0 T 6 -164.3250109 -0.224071E-05 0.213E-02 1.42 1.0 T 7 -164.3250137 -0.277197E-05 0.533E-03 1.42 1.7 T 8 -164.3250138 -0.112379E-06 0.195E-03 1.42 4.6 T 9 -164.3250138 -0.425037E-07 0.795E-04 1.42 11.4 T 10 -164.3250138 0.587534E-09 0.528E-04 1.42 17.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.064 sec * total energy : -161.6338391 Eh change -0.1488204E-03 Eh gradient norm : 0.0026042 Eh/α predicted -0.1076663E-03 ( -27.65%) displ. norm : 0.3639306 α lambda -0.1756445E-03 maximum displ.: 0.1662381 α in ANC's #6, #18, #21, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.3239143 -0.164324E+03 0.111E-01 1.40 0.0 T 2 -164.3228030 0.111136E-02 0.498E-01 1.41 1.0 T 3 -164.3239676 -0.116463E-02 0.291E-02 1.40 1.0 T 4 -164.3239644 0.316435E-05 0.367E-02 1.40 1.0 T 5 -164.3239648 -0.323197E-06 0.371E-02 1.41 1.0 T 6 -164.3239698 -0.508937E-05 0.161E-02 1.41 1.0 T 7 -164.3239716 -0.176006E-05 0.463E-03 1.41 2.0 T 8 -164.3239717 -0.733541E-07 0.200E-03 1.41 4.5 T 9 -164.3239717 -0.359856E-07 0.852E-04 1.41 10.6 T 10 -164.3239717 -0.158749E-08 0.446E-04 1.41 20.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.064 sec * total energy : -161.6339770 Eh change -0.1379534E-03 Eh gradient norm : 0.0023644 Eh/α predicted -0.9945514E-04 ( -27.91%) displ. norm : 0.3711909 α lambda -0.1625610E-03 maximum displ.: 0.1758866 α in ANC's #6, #18, #21, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.3225589 -0.164323E+03 0.102E-01 1.39 0.0 T 2 -164.3217325 0.826424E-03 0.431E-01 1.40 1.0 T 3 -164.3226042 -0.871775E-03 0.259E-02 1.39 1.0 T 4 -164.3226009 0.332841E-05 0.345E-02 1.40 1.0 T 5 -164.3226014 -0.479943E-06 0.345E-02 1.40 1.0 T 6 -164.3226058 -0.442254E-05 0.149E-02 1.40 1.0 T 7 -164.3226074 -0.155465E-05 0.417E-03 1.40 2.2 T 8 -164.3226074 -0.593470E-07 0.181E-03 1.40 5.0 T 9 -164.3226074 -0.290421E-07 0.904E-04 1.40 10.0 T 10 -164.3226074 -0.201993E-08 0.414E-04 1.40 21.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.064 sec * total energy : -161.6341070 Eh change -0.1300343E-03 Eh gradient norm : 0.0022622 Eh/α predicted -0.9248277E-04 ( -28.88%) displ. norm : 0.3982574 α lambda -0.1690425E-03 maximum displ.: 0.1916444 α in ANC's #6, #18, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.3218071 -0.164322E+03 0.909E-02 1.39 0.0 T 2 -164.3212650 0.542057E-03 0.362E-01 1.39 1.0 T 3 -164.3218423 -0.577286E-03 0.240E-02 1.38 1.0 T 4 -164.3218387 0.359163E-05 0.313E-02 1.39 1.0 T 5 -164.3218354 0.332178E-05 0.373E-02 1.39 1.0 T 6 -164.3218435 -0.811598E-05 0.110E-02 1.39 1.0 T 7 -164.3218444 -0.845812E-06 0.343E-03 1.39 2.6 T 8 -164.3218444 -0.342285E-07 0.153E-03 1.39 5.9 T 9 -164.3218444 -0.226781E-07 0.896E-04 1.39 10.1 T 10 -164.3218444 -0.192415E-08 0.388E-04 1.39 23.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.065 sec * total energy : -161.6342451 Eh change -0.1380996E-03 Eh gradient norm : 0.0025718 Eh/α predicted -0.9792729E-04 ( -29.09%) displ. norm : 0.4446178 α lambda -0.1894882E-03 maximum displ.: 0.2135428 α in ANC's #6, #18, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.3219083 -0.164322E+03 0.788E-02 1.38 0.0 T 2 -164.3215743 0.334020E-03 0.299E-01 1.38 1.0 T 3 -164.3219280 -0.353644E-03 0.363E-02 1.38 1.0 T 4 -164.3219226 0.538504E-05 0.438E-02 1.38 1.0 T 5 -164.3219287 -0.610964E-05 0.289E-02 1.38 1.0 T 6 -164.3219337 -0.505139E-05 0.709E-03 1.38 1.3 T 7 -164.3219343 -0.552446E-06 0.274E-03 1.38 3.3 T 8 -164.3219343 -0.360739E-07 0.123E-03 1.38 7.3 T 9 -164.3219343 -0.123513E-07 0.604E-04 1.38 15.0 T 10 -164.3219344 -0.279195E-08 0.363E-04 1.38 24.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -161.6343989 Eh change -0.1537488E-03 Eh gradient norm : 0.0029350 Eh/α predicted -0.1134752E-03 ( -26.19%) displ. norm : 0.4788996 α lambda -0.1917076E-03 maximum displ.: 0.2305533 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.3227085 -0.164323E+03 0.706E-02 1.38 0.0 T 2 -164.3224389 0.269609E-03 0.268E-01 1.38 1.0 T 3 -164.3227174 -0.278483E-03 0.447E-02 1.37 1.0 T 4 -164.3227193 -0.191596E-05 0.392E-02 1.37 1.0 T 5 -164.3227244 -0.503323E-05 0.272E-02 1.38 1.0 T 6 -164.3227281 -0.379252E-05 0.622E-03 1.38 1.5 T 7 -164.3227286 -0.434454E-06 0.207E-03 1.38 4.4 T 8 -164.3227287 -0.703153E-07 0.126E-03 1.38 7.2 T 9 -164.3227287 -0.706322E-08 0.462E-04 1.38 19.6 T 10 -164.3227287 -0.212907E-08 0.343E-04 1.38 26.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -161.6345511 Eh change -0.1522599E-03 Eh gradient norm : 0.0029440 Eh/α predicted -0.1178405E-03 ( -22.61%) displ. norm : 0.4636724 α lambda -0.1662602E-03 maximum displ.: 0.2266671 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.3239651 -0.164324E+03 0.642E-02 1.38 0.0 T 2 -164.3237049 0.260154E-03 0.250E-01 1.37 1.0 T 3 -164.3239744 -0.269466E-03 0.404E-02 1.37 1.0 T 4 -164.3239764 -0.203571E-05 0.341E-02 1.37 1.0 T 5 -164.3239801 -0.369792E-05 0.235E-02 1.37 1.0 T 6 -164.3239828 -0.271431E-05 0.729E-03 1.37 1.2 T 7 -164.3239833 -0.437573E-06 0.229E-03 1.37 4.0 T 8 -164.3239833 -0.503925E-07 0.129E-03 1.37 7.0 T 9 -164.3239833 -0.108596E-07 0.506E-04 1.37 17.9 T 10 -164.3239833 -0.179864E-08 0.294E-04 1.37 30.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.064 sec * total energy : -161.6346834 Eh change -0.1322712E-03 Eh gradient norm : 0.0025140 Eh/α predicted -0.1010038E-03 ( -23.64%) displ. norm : 0.4632451 α lambda -0.1525590E-03 maximum displ.: 0.2297529 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.3251059 -0.164325E+03 0.639E-02 1.37 0.0 T 2 -164.3248259 0.279967E-03 0.251E-01 1.36 1.0 T 3 -164.3251182 -0.292254E-03 0.388E-02 1.36 1.0 T 4 -164.3251205 -0.227645E-05 0.318E-02 1.36 1.0 T 5 -164.3251233 -0.287919E-05 0.201E-02 1.37 1.0 T 6 -164.3251256 -0.225638E-05 0.939E-03 1.37 1.0 T 7 -164.3251262 -0.554633E-06 0.249E-03 1.37 3.6 T 8 -164.3251262 -0.387575E-07 0.114E-03 1.37 8.0 T 9 -164.3251262 -0.846333E-08 0.621E-04 1.37 14.6 T 10 -164.3251262 -0.213129E-08 0.215E-04 1.37 42.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.064 sec * total energy : -161.6348082 Eh change -0.1248099E-03 Eh gradient norm : 0.0021751 Eh/α predicted -0.9265308E-04 ( -25.76%) displ. norm : 0.4868203 α lambda -0.1579302E-03 maximum displ.: 0.2427563 α in ANC's #6, #3, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.3258214 -0.164326E+03 0.671E-02 1.36 0.0 T 2 -164.3255260 0.295403E-03 0.256E-01 1.36 1.0 T 3 -164.3258359 -0.309915E-03 0.416E-02 1.36 1.0 T 4 -164.3258389 -0.307171E-05 0.334E-02 1.36 1.0 T 5 -164.3258418 -0.281815E-05 0.221E-02 1.36 1.0 T 6 -164.3258446 -0.279261E-05 0.113E-02 1.36 1.0 T 7 -164.3258453 -0.716026E-06 0.329E-03 1.36 2.8 T 8 -164.3258453 -0.559483E-07 0.104E-03 1.36 8.7 T 9 -164.3258453 -0.931752E-08 0.704E-04 1.36 12.9 T 10 -164.3258453 -0.223022E-08 0.295E-04 1.36 30.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.065 sec * total energy : -161.6349425 Eh change -0.1342996E-03 Eh gradient norm : 0.0023971 Eh/α predicted -0.9768033E-04 ( -27.27%) displ. norm : 0.5507299 α lambda -0.1844304E-03 maximum displ.: 0.2735423 α in ANC's #6, #3, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.3256957 -0.164326E+03 0.765E-02 1.35 0.0 T 2 -164.3253715 0.324253E-03 0.271E-01 1.34 1.0 T 3 -164.3257132 -0.341712E-03 0.511E-02 1.34 1.0 T 4 -164.3257187 -0.551379E-05 0.389E-02 1.34 1.0 T 5 -164.3257226 -0.395534E-05 0.266E-02 1.35 1.0 T 6 -164.3257266 -0.400099E-05 0.114E-02 1.35 1.0 T 7 -164.3257274 -0.782827E-06 0.414E-03 1.35 2.2 T 8 -164.3257275 -0.836197E-07 0.110E-03 1.35 8.2 T 9 -164.3257275 -0.134590E-07 0.622E-04 1.35 14.5 T 10 -164.3257275 -0.367876E-08 0.475E-04 1.35 19.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.064 sec * total energy : -161.6351043 Eh change -0.1617601E-03 Eh gradient norm : 0.0029361 Eh/α predicted -0.1201852E-03 ( -25.70%) displ. norm : 0.6276991 α lambda -0.2209572E-03 maximum displ.: 0.3095679 α in ANC's #6, #3, #1, ... * RMSD in coord.: 0.5850370 α energy gain -0.2051341E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025527709379027E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010054 0.010067 0.010164 0.010193 0.010223 0.010295 0.010450 0.010478 0.010509 0.010557 0.010684 Highest eigenvalues 2.020369 2.020591 2.021922 2.030366 2.033549 2.033654 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.3249049 -0.164325E+03 0.886E-02 1.33 0.0 T 2 -164.3245590 0.345909E-03 0.281E-01 1.32 1.0 T 3 -164.3249271 -0.368117E-03 0.622E-02 1.32 1.0 T 4 -164.3249357 -0.862087E-05 0.449E-02 1.33 1.0 T 5 -164.3249413 -0.554400E-05 0.307E-02 1.33 1.0 T 6 -164.3249468 -0.555618E-05 0.840E-03 1.33 1.1 T 7 -164.3249474 -0.539439E-06 0.547E-03 1.33 1.7 T 8 -164.3249475 -0.109124E-06 0.115E-03 1.33 7.9 T 9 -164.3249475 -0.171185E-07 0.651E-04 1.33 13.9 T 10 -164.3249475 -0.150910E-07 0.451E-04 1.33 20.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -161.6353026 Eh change -0.1982865E-03 Eh gradient norm : 0.0032676 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0617004 α lambda -0.6567767E-04 maximum displ.: 0.0224595 α in ANC's #12, #1, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.3249131 -0.164325E+03 0.219E-02 1.32 0.0 T 2 -164.3249023 0.107594E-04 0.551E-02 1.32 1.0 T 3 -164.3249153 -0.129409E-04 0.609E-03 1.32 1.5 T 4 -164.3249153 -0.790721E-07 0.487E-03 1.32 1.9 T 5 -164.3249151 0.259368E-06 0.760E-03 1.33 1.2 T 6 -164.3249154 -0.330066E-06 0.203E-03 1.32 4.5 T 7 -164.3249154 -0.307782E-07 0.779E-04 1.32 11.6 T 8 -164.3249155 -0.366089E-08 0.318E-04 1.32 28.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.066 sec * total energy : -161.6353608 Eh change -0.5826284E-04 Eh gradient norm : 0.0018208 Eh/α predicted -0.3342901E-04 ( -42.62%) displ. norm : 0.3666626 α lambda -0.1900399E-03 maximum displ.: 0.1424915 α in ANC's #12, #1, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.3246542 -0.164325E+03 0.880E-02 1.30 0.0 T 2 -164.3244941 0.160042E-03 0.197E-01 1.30 1.0 T 3 -164.3246763 -0.182187E-03 0.542E-02 1.30 1.0 T 4 -164.3246861 -0.984345E-05 0.436E-02 1.30 1.0 T 5 -164.3246904 -0.427931E-05 0.230E-02 1.31 1.0 T 6 -164.3246934 -0.295317E-05 0.874E-03 1.31 1.0 T 7 -164.3246939 -0.550103E-06 0.347E-03 1.30 2.6 T 8 -164.3246940 -0.711789E-07 0.149E-03 1.30 6.1 T 9 -164.3246940 0.213769E-07 0.120E-03 1.31 7.5 T 10 -164.3246940 -0.323217E-07 0.734E-04 1.30 12.3 T 11 -164.3246940 -0.116844E-07 0.434E-04 1.30 20.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.066 sec * total energy : -161.6354820 Eh change -0.1211567E-03 Eh gradient norm : 0.0046392 Eh/α predicted -0.1006988E-03 ( -16.89%) displ. norm : 0.0509814 α lambda -0.4726960E-04 maximum displ.: 0.0203619 α in ANC's #12, #2, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.3251254 -0.164325E+03 0.166E-02 1.30 0.0 T 2 -164.3251130 0.123795E-04 0.528E-02 1.30 1.0 T 3 -164.3251263 -0.133138E-04 0.951E-03 1.30 1.0 T 4 -164.3251266 -0.241580E-06 0.727E-03 1.30 1.2 T 5 -164.3251267 -0.122949E-06 0.482E-03 1.30 1.9 T 6 -164.3251269 -0.175457E-06 0.121E-03 1.30 7.5 T 7 -164.3251269 -0.144564E-07 0.571E-04 1.30 15.9 T 8 -164.3251269 0.519776E-09 0.435E-04 1.30 20.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.066 sec * total energy : -161.6355218 Eh change -0.3982784E-04 Eh gradient norm : 0.0032281 Eh/α predicted -0.2369770E-04 ( -40.50%) displ. norm : 0.2126193 α lambda -0.1436864E-03 maximum displ.: 0.0832761 α in ANC's #12, #2, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.3262482 -0.164326E+03 0.233E-02 1.29 0.0 T 2 -164.3262412 0.700664E-05 0.424E-02 1.29 1.0 T 3 -164.3262493 -0.807831E-05 0.182E-02 1.29 1.0 T 4 -164.3262473 0.199741E-05 0.226E-02 1.29 1.0 T 5 -164.3262499 -0.259236E-05 0.718E-03 1.29 1.3 T 6 -164.3262506 -0.768204E-06 0.175E-03 1.29 5.2 T 7 -164.3262507 -0.189614E-07 0.965E-04 1.29 9.4 T 8 -164.3262507 -0.568639E-08 0.756E-04 1.29 12.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.066 sec * total energy : -161.6356155 Eh change -0.9365123E-04 Eh gradient norm : 0.0022258 Eh/α predicted -0.7509352E-04 ( -19.82%) displ. norm : 0.2284493 α lambda -0.6983962E-04 maximum displ.: 0.0930746 α in ANC's #12, #1, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.3257849 -0.164326E+03 0.300E-02 1.28 0.0 T 2 -164.3257640 0.208910E-04 0.710E-02 1.28 1.0 T 3 -164.3257874 -0.233547E-04 0.215E-02 1.28 1.0 T 4 -164.3257882 -0.793195E-06 0.167E-02 1.28 1.0 T 5 -164.3257884 -0.255357E-06 0.120E-02 1.28 1.0 T 6 -164.3257896 -0.115841E-05 0.302E-03 1.28 3.0 T 7 -164.3257897 -0.849752E-07 0.104E-03 1.28 8.7 T 8 -164.3257897 -0.132229E-08 0.640E-04 1.28 14.1 T 9 -164.3257897 0.376792E-08 0.489E-04 1.28 18.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -161.6356743 Eh change -0.5887689E-04 Eh gradient norm : 0.0033181 Eh/α predicted -0.3676268E-04 ( -37.56%) displ. norm : 0.3625154 α lambda -0.1079740E-03 maximum displ.: 0.1480875 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.3246898 -0.164325E+03 0.414E-02 1.27 0.0 T 2 -164.3246558 0.340375E-04 0.886E-02 1.26 1.0 T 3 -164.3246943 -0.384685E-04 0.294E-02 1.26 1.0 T 4 -164.3246946 -0.315874E-06 0.257E-02 1.26 1.0 T 5 -164.3246955 -0.909849E-06 0.176E-02 1.27 1.0 T 6 -164.3246979 -0.243521E-05 0.397E-03 1.26 2.3 T 7 -164.3246981 -0.139560E-06 0.127E-03 1.26 7.1 T 8 -164.3246981 -0.409770E-08 0.796E-04 1.26 11.4 T 9 -164.3246981 0.720493E-08 0.630E-04 1.26 14.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.066 sec * total energy : -161.6357653 Eh change -0.9096657E-04 Eh gradient norm : 0.0031880 Eh/α predicted -0.6108538E-04 ( -32.85%) displ. norm : 0.4492398 α lambda -0.1264827E-03 maximum displ.: 0.1886585 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.3236596 -0.164324E+03 0.477E-02 1.25 0.0 T 2 -164.3236136 0.460060E-04 0.991E-02 1.24 1.0 T 3 -164.3236665 -0.528700E-04 0.319E-02 1.24 1.0 T 4 -164.3236652 0.128728E-05 0.315E-02 1.25 1.0 T 5 -164.3236674 -0.221568E-05 0.198E-02 1.25 1.0 T 6 -164.3236705 -0.301784E-05 0.417E-03 1.25 2.2 T 7 -164.3236706 -0.137354E-06 0.130E-03 1.25 7.0 T 8 -164.3236706 -0.100854E-07 0.106E-03 1.25 8.5 T 9 -164.3236706 0.956115E-08 0.681E-04 1.25 13.3 T 10 -164.3236706 -0.169073E-07 0.301E-04 1.25 30.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.067 sec * total energy : -161.6358706 Eh change -0.1053034E-03 Eh gradient norm : 0.0023884 Eh/α predicted -0.7600535E-04 ( -27.82%) displ. norm : 0.4778412 α lambda -0.1324272E-03 maximum displ.: 0.2066747 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.3233623 -0.164323E+03 0.496E-02 1.24 0.0 T 2 -164.3233100 0.523680E-04 0.103E-01 1.23 1.0 T 3 -164.3233718 -0.618857E-04 0.301E-02 1.23 1.0 T 4 -164.3233688 0.302915E-05 0.343E-02 1.23 1.0 T 5 -164.3233723 -0.352464E-05 0.189E-02 1.24 1.0 T 6 -164.3233750 -0.267159E-05 0.415E-03 1.24 2.2 T 7 -164.3233751 -0.107137E-06 0.106E-03 1.23 8.5 T 8 -164.3233751 -0.194932E-07 0.114E-03 1.23 8.0 T 9 -164.3233751 0.723679E-08 0.595E-04 1.24 15.2 T 10 -164.3233751 -0.129424E-07 0.257E-04 1.24 35.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -161.6359867 Eh change -0.1160448E-03 Eh gradient norm : 0.0020899 Eh/α predicted -0.8133411E-04 ( -29.91%) displ. norm : 0.5668666 α lambda -0.1730566E-03 maximum displ.: 0.2499648 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.3236740 -0.164324E+03 0.622E-02 1.23 0.0 T 2 -164.3235862 0.878092E-04 0.134E-01 1.22 1.0 T 3 -164.3236930 -0.106794E-03 0.329E-02 1.22 1.0 T 4 -164.3236882 0.480597E-05 0.411E-02 1.22 1.0 T 5 -164.3236932 -0.505451E-05 0.213E-02 1.23 1.0 T 6 -164.3236966 -0.334187E-05 0.519E-03 1.22 1.7 T 7 -164.3236967 -0.158869E-06 0.103E-03 1.22 8.8 T 8 -164.3236968 -0.238951E-07 0.119E-03 1.22 7.6 T 9 -164.3236968 -0.952070E-09 0.561E-04 1.22 16.1 T 10 -164.3236968 -0.101694E-07 0.272E-04 1.22 33.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -161.6361417 Eh change -0.1550576E-03 Eh gradient norm : 0.0026491 Eh/α predicted -0.1143379E-03 ( -26.26%) displ. norm : 0.6476442 α lambda -0.2223971E-03 maximum displ.: 0.2876584 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.3243305 -0.164324E+03 0.815E-02 1.22 0.0 T 2 -164.3241588 0.171687E-03 0.186E-01 1.21 1.0 T 3 -164.3243680 -0.209207E-03 0.370E-02 1.21 1.0 T 4 -164.3243621 0.587990E-05 0.470E-02 1.21 1.0 T 5 -164.3243682 -0.606123E-05 0.246E-02 1.22 1.0 T 6 -164.3243725 -0.430976E-05 0.642E-03 1.21 1.4 T 7 -164.3243728 -0.243885E-06 0.155E-03 1.21 5.8 T 8 -164.3243728 -0.433253E-07 0.123E-03 1.21 7.4 T 9 -164.3243728 -0.482643E-08 0.562E-04 1.21 16.1 T 10 -164.3243728 -0.643524E-08 0.311E-04 1.21 29.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.067 sec * total energy : -161.6363438 Eh change -0.2020942E-03 Eh gradient norm : 0.0034079 Eh/α predicted -0.1578530E-03 ( -21.89%) displ. norm : 0.7191498 α lambda -0.2785772E-03 maximum displ.: 0.3181933 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.3249103 -0.164325E+03 0.108E-01 1.22 0.0 T 2 -164.3245620 0.348245E-03 0.262E-01 1.20 1.0 T 3 -164.3249801 -0.418112E-03 0.436E-02 1.20 1.0 T 4 -164.3249740 0.608101E-05 0.524E-02 1.21 1.0 T 5 -164.3249809 -0.681400E-05 0.285E-02 1.21 1.0 T 6 -164.3249865 -0.565329E-05 0.759E-03 1.21 1.2 T 7 -164.3249868 -0.316197E-06 0.260E-03 1.21 3.5 T 8 -164.3249869 -0.101837E-06 0.138E-03 1.21 6.6 T 9 -164.3249869 -0.490274E-08 0.768E-04 1.21 11.8 T 10 -164.3249869 -0.675590E-08 0.348E-04 1.21 26.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.065 sec * total energy : -161.6366049 Eh change -0.2611164E-03 Eh gradient norm : 0.0039616 Eh/α predicted -0.2113317E-03 ( -19.07%) displ. norm : 0.7830534 α lambda -0.3677746E-03 maximum displ.: 0.3404233 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.3253935 -0.164325E+03 0.146E-01 1.22 0.0 T 2 -164.3246927 0.700734E-03 0.368E-01 1.19 1.0 T 3 -164.3255232 -0.830469E-03 0.536E-02 1.19 1.0 T 4 -164.3255187 0.445160E-05 0.577E-02 1.20 1.0 T 5 -164.3255256 -0.687809E-05 0.336E-02 1.20 1.0 T 6 -164.3255334 -0.776917E-05 0.850E-03 1.20 1.1 T 7 -164.3255337 -0.330300E-06 0.414E-03 1.19 2.2 T 8 -164.3255339 -0.231874E-06 0.188E-03 1.20 4.8 T 9 -164.3255340 -0.201394E-07 0.106E-03 1.20 8.5 T 10 -164.3255340 -0.113437E-07 0.490E-04 1.20 18.5 T 11 -164.3255340 -0.387269E-08 0.361E-04 1.20 25.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.065 sec * total energy : -161.6369649 Eh change -0.3600007E-03 Eh gradient norm : 0.0045438 Eh/α predicted -0.2966457E-03 ( -17.60%) displ. norm : 0.8386992 α lambda -0.5368475E-03 maximum displ.: 0.3454017 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.3264252 -0.164326E+03 0.202E-01 1.21 0.0 T 2 -164.3250000 0.142514E-02 0.519E-01 1.17 1.0 T 3 -164.3266795 -0.167943E-02 0.693E-02 1.18 1.0 T 4 -164.3266797 -0.227940E-06 0.654E-02 1.19 1.0 T 5 -164.3266859 -0.622089E-05 0.410E-02 1.19 1.0 T 6 -164.3266976 -0.116765E-04 0.923E-03 1.18 1.0 T 7 -164.3266980 -0.359712E-06 0.600E-03 1.18 1.5 T 8 -164.3266984 -0.459915E-06 0.246E-03 1.18 3.7 T 9 -164.3266985 -0.463673E-07 0.139E-03 1.18 6.5 T 10 -164.3266985 -0.261783E-07 0.748E-04 1.18 12.1 T 11 -164.3266985 -0.743248E-08 0.460E-04 1.18 19.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -161.6374794 Eh change -0.5144169E-03 Eh gradient norm : 0.0061668 Eh/α predicted -0.4572431E-03 ( -11.11%) displ. norm : 0.8289026 α lambda -0.6557314E-03 maximum displ.: 0.3359465 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.3260651 -0.164326E+03 0.242E-01 1.20 0.0 T 2 -164.3240524 0.201273E-02 0.613E-01 1.15 1.0 T 3 -164.3264449 -0.239247E-02 0.787E-02 1.16 1.0 T 4 -164.3264519 -0.703725E-05 0.687E-02 1.16 1.0 T 5 -164.3264545 -0.256589E-05 0.461E-02 1.17 1.0 T 6 -164.3264698 -0.152915E-04 0.101E-02 1.16 1.0 T 7 -164.3264707 -0.901584E-06 0.629E-03 1.16 1.4 T 8 -164.3264711 -0.425335E-06 0.261E-03 1.16 3.5 T 9 -164.3264711 -0.338891E-07 0.169E-03 1.16 5.4 T 10 -164.3264712 -0.612975E-07 0.784E-04 1.16 11.6 T 11 -164.3264712 -0.964744E-08 0.508E-04 1.16 17.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -161.6380551 Eh change -0.5757770E-03 Eh gradient norm : 0.0092710 Eh/α predicted -0.5531537E-03 ( -3.93%) displ. norm : 0.7257759 α lambda -0.5888799E-03 maximum displ.: 0.2982577 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.3241375 -0.164324E+03 0.221E-01 1.18 0.0 T 2 -164.3225620 0.157550E-02 0.543E-01 1.12 1.0 T 3 -164.3244651 -0.190306E-02 0.680E-02 1.13 1.0 T 4 -164.3244741 -0.903942E-05 0.571E-02 1.14 1.0 T 5 -164.3244732 0.943507E-06 0.407E-02 1.14 1.0 T 6 -164.3244852 -0.120072E-04 0.982E-03 1.14 1.0 T 7 -164.3244862 -0.108422E-05 0.500E-03 1.13 1.8 T 8 -164.3244865 -0.249208E-06 0.231E-03 1.13 3.9 T 9 -164.3244865 -0.373629E-08 0.161E-03 1.13 5.6 T 10 -164.3244866 -0.632211E-07 0.563E-04 1.13 16.1 T 11 -164.3244866 -0.753565E-08 0.460E-04 1.13 19.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.066 sec * total energy : -161.6385325 Eh change -0.4773464E-03 Eh gradient norm : 0.0116842 Eh/α predicted -0.4495417E-03 ( -5.82%) displ. norm : 0.4799868 α lambda -0.6536704E-03 maximum displ.: 0.1636539 α in ANC's #5, #13, #17, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.3264722 -0.164326E+03 0.151E-01 1.14 0.0 T 2 -164.3257403 0.731890E-03 0.367E-01 1.10 1.0 T 3 -164.3266178 -0.877502E-03 0.494E-02 1.11 1.0 T 4 -164.3266212 -0.341632E-05 0.426E-02 1.12 1.0 T 5 -164.3266224 -0.119138E-05 0.277E-02 1.12 1.0 T 6 -164.3266269 -0.453544E-05 0.830E-03 1.12 1.1 T 7 -164.3266277 -0.805774E-06 0.242E-03 1.11 3.7 T 8 -164.3266278 -0.233902E-07 0.203E-03 1.11 4.5 T 9 -164.3266278 0.907195E-08 0.117E-03 1.12 7.7 T 10 -164.3266278 -0.340331E-07 0.385E-04 1.12 23.5 T 11 -164.3266278 -0.230088E-08 0.291E-04 1.12 31.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.066 sec * total energy : -161.6389975 Eh change -0.4650127E-03 Eh gradient norm : 0.0122701 Eh/α predicted -0.4021359E-03 ( -13.52%) displ. norm : 0.6647951 α lambda -0.8627803E-03 maximum displ.: 0.2857196 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.3216050 -0.164322E+03 0.132E-01 1.12 0.0 T 2 -164.3211677 0.437274E-03 0.291E-01 1.08 1.0 T 3 -164.3217143 -0.546578E-03 0.432E-02 1.09 1.0 T 4 -164.3217177 -0.336446E-05 0.385E-02 1.10 1.0 T 5 -164.3217172 0.456380E-06 0.283E-02 1.10 1.0 T 6 -164.3217227 -0.547531E-05 0.729E-03 1.10 1.2 T 7 -164.3217232 -0.484875E-06 0.275E-03 1.10 3.3 T 8 -164.3217233 -0.123727E-06 0.185E-03 1.10 4.9 T 9 -164.3217233 0.157625E-07 0.108E-03 1.10 8.4 T 10 -164.3217233 -0.339244E-07 0.492E-04 1.10 18.4 T 11 -164.3217233 -0.493515E-09 0.368E-04 1.10 24.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -161.6397217 Eh change -0.7242540E-03 Eh gradient norm : 0.0084372 Eh/α predicted -0.6220499E-03 ( -14.11%) displ. norm : 0.5576424 α lambda -0.1180736E-02 maximum displ.: 0.2098012 α in ANC's #28, #16, #41, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.3254555 -0.164325E+03 0.106E-01 1.08 0.0 T 2 -164.3252538 0.201696E-03 0.215E-01 1.09 1.0 T 3 -164.3255059 -0.252078E-03 0.474E-02 1.09 1.0 T 4 -164.3254974 0.845988E-05 0.500E-02 1.09 1.0 T 5 -164.3255101 -0.127068E-04 0.179E-02 1.10 1.0 T 6 -164.3255130 -0.288813E-05 0.697E-03 1.10 1.3 T 7 -164.3255133 -0.265493E-06 0.271E-03 1.10 3.3 T 8 -164.3255133 -0.136939E-07 0.217E-03 1.10 4.2 T 9 -164.3255133 -0.112647E-07 0.174E-03 1.10 5.2 T 10 -164.3255133 -0.233673E-07 0.601E-04 1.10 15.1 T 11 -164.3255133 -0.597831E-08 0.444E-04 1.10 20.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.065 sec * total energy : -161.6402336 Eh change -0.5118339E-03 Eh gradient norm : 0.0113160 Eh/α predicted -0.7739528E-03 ( 51.21%) displ. norm : 0.6909994 α lambda -0.8125569E-03 maximum displ.: 0.3005292 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.3208378 -0.164321E+03 0.186E-01 1.10 0.0 T 2 -164.3199483 0.889496E-03 0.420E-01 1.05 1.0 T 3 -164.3210755 -0.112721E-02 0.464E-02 1.06 1.0 T 4 -164.3210804 -0.495673E-05 0.447E-02 1.07 1.0 T 5 -164.3210794 0.107873E-05 0.304E-02 1.07 1.0 T 6 -164.3210886 -0.919781E-05 0.807E-03 1.07 1.1 T 7 -164.3210891 -0.586817E-06 0.365E-03 1.07 2.5 T 8 -164.3210893 -0.193660E-06 0.196E-03 1.07 4.6 T 9 -164.3210893 0.166536E-07 0.155E-03 1.07 5.8 T 10 -164.3210894 -0.502725E-07 0.395E-04 1.07 22.9 T 11 -164.3210894 -0.286551E-08 0.351E-04 1.07 25.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.065 sec * total energy : -161.6407726 Eh change -0.5390308E-03 Eh gradient norm : 0.0072621 Eh/α predicted -0.6002692E-03 ( 11.36%) displ. norm : 0.4523751 α lambda -0.3398909E-03 maximum displ.: 0.1889482 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.3211419 -0.164321E+03 0.812E-02 1.06 0.0 T 2 -164.3210007 0.141175E-03 0.168E-01 1.04 1.0 T 3 -164.3211800 -0.179329E-03 0.275E-02 1.05 1.0 T 4 -164.3211807 -0.658076E-06 0.258E-02 1.05 1.0 T 5 -164.3211812 -0.497923E-06 0.175E-02 1.05 1.0 T 6 -164.3211834 -0.224188E-05 0.483E-03 1.05 1.9 T 7 -164.3211836 -0.138802E-06 0.132E-03 1.05 6.9 T 8 -164.3211836 -0.547337E-07 0.103E-03 1.05 8.8 T 9 -164.3211836 0.586468E-08 0.603E-04 1.05 15.0 T 10 -164.3211836 -0.114624E-07 0.322E-04 1.05 28.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -161.6410407 Eh change -0.2681346E-03 Eh gradient norm : 0.0054602 Eh/α predicted -0.2047257E-03 ( -23.65%) displ. norm : 0.4314687 α lambda -0.3846399E-03 maximum displ.: 0.1470656 α in ANC's #1, #13, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.3265092 -0.164327E+03 0.822E-02 1.04 0.0 T 2 -164.3263621 0.147122E-03 0.168E-01 1.03 1.0 T 3 -164.3265455 -0.183354E-03 0.311E-02 1.03 1.0 T 4 -164.3265453 0.222878E-06 0.296E-02 1.03 1.0 T 5 -164.3265471 -0.187939E-05 0.178E-02 1.03 1.0 T 6 -164.3265492 -0.210739E-05 0.486E-03 1.03 1.9 T 7 -164.3265494 -0.135316E-06 0.104E-03 1.03 8.7 T 8 -164.3265494 -0.270001E-07 0.122E-03 1.03 7.4 T 9 -164.3265494 -0.130447E-08 0.713E-04 1.03 12.7 T 10 -164.3265494 -0.150582E-07 0.379E-04 1.03 23.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -161.6413268 Eh change -0.2861014E-03 Eh gradient norm : 0.0047819 Eh/α predicted -0.2281265E-03 ( -20.26%) displ. norm : 0.5040383 α lambda -0.3030827E-03 maximum displ.: 0.1972764 α in ANC's #13, #1, #2, ... * RMSD in coord.: 0.8661719 α energy gain -0.6222553E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013845462887222E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010048 0.010049 0.010131 0.010184 0.010242 0.010276 0.010352 0.010441 0.010541 0.010574 0.010673 Highest eigenvalues 2.015307 2.020064 2.022909 2.027255 2.033168 2.033835 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.3283828 -0.164328E+03 0.105E-01 1.02 0.0 T 2 -164.3281321 0.250661E-03 0.219E-01 1.01 1.0 T 3 -164.3284440 -0.311955E-03 0.356E-02 1.01 1.0 T 4 -164.3284434 0.665926E-06 0.346E-02 1.02 1.0 T 5 -164.3284462 -0.280784E-05 0.205E-02 1.02 1.0 T 6 -164.3284489 -0.274278E-05 0.540E-03 1.01 1.7 T 7 -164.3284492 -0.234372E-06 0.116E-03 1.01 7.8 T 8 -164.3284492 -0.727061E-08 0.138E-03 1.01 6.5 T 9 -164.3284492 -0.209796E-07 0.772E-04 1.01 11.7 T 10 -164.3284492 -0.138912E-07 0.373E-04 1.01 24.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.067 sec * total energy : -161.6415772 Eh change -0.2503793E-03 Eh gradient norm : 0.0051938 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0939095 α lambda -0.1507139E-03 maximum displ.: 0.0516966 α in ANC's #4, #11, #20, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.3297154 -0.164330E+03 0.229E-02 1.02 0.0 T 2 -164.3297065 0.896871E-05 0.454E-02 1.01 1.0 T 3 -164.3297185 -0.120078E-04 0.775E-03 1.01 1.2 T 4 -164.3297181 0.391180E-06 0.951E-03 1.02 1.0 T 5 -164.3297185 -0.431801E-06 0.371E-03 1.02 2.4 T 6 -164.3297186 -0.130549E-06 0.135E-03 1.02 6.7 T 7 -164.3297187 -0.156321E-07 0.446E-04 1.01 20.3 T 8 -164.3297186 0.380254E-08 0.558E-04 1.02 16.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.068 sec * total energy : -161.6417064 Eh change -0.1291973E-03 Eh gradient norm : 0.0024301 Eh/α predicted -0.7602428E-04 ( -41.16%) displ. norm : 0.3206503 α lambda -0.3587710E-03 maximum displ.: 0.1667328 α in ANC's #4, #11, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.3309173 -0.164331E+03 0.725E-02 1.02 0.0 T 2 -164.3308292 0.881537E-04 0.140E-01 1.01 1.0 T 3 -164.3309491 -0.119935E-03 0.253E-02 1.01 1.0 T 4 -164.3309463 0.284203E-05 0.296E-02 1.02 1.0 T 5 -164.3309498 -0.347828E-05 0.113E-02 1.01 1.0 T 6 -164.3309510 -0.122273E-05 0.480E-03 1.01 1.9 T 7 -164.3309512 -0.197793E-06 0.124E-03 1.01 7.3 T 8 -164.3309511 0.270423E-07 0.130E-03 1.01 7.0 T 9 -164.3309512 -0.387436E-07 0.773E-04 1.01 11.7 T 10 -164.3309512 -0.372395E-08 0.272E-04 1.01 33.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.067 sec * total energy : -161.6419807 Eh change -0.2742996E-03 Eh gradient norm : 0.0047672 Eh/α predicted -0.1978349E-03 ( -27.88%) displ. norm : 0.4344092 α lambda -0.3436102E-03 maximum displ.: 0.2303690 α in ANC's #4, #21, #11, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.3298071 -0.164330E+03 0.122E-01 1.01 0.0 T 2 -164.3295329 0.274255E-03 0.244E-01 0.98 1.0 T 3 -164.3299083 -0.375447E-03 0.378E-02 0.99 1.0 T 4 -164.3299088 -0.452896E-06 0.358E-02 0.99 1.0 T 5 -164.3299107 -0.188453E-05 0.186E-02 0.99 1.0 T 6 -164.3299139 -0.324029E-05 0.828E-03 0.99 1.1 T 7 -164.3299145 -0.546007E-06 0.194E-03 0.99 4.7 T 8 -164.3299144 0.476012E-07 0.161E-03 0.99 5.6 T 9 -164.3299145 -0.756557E-07 0.135E-03 0.99 6.7 T 10 -164.3299145 -0.997943E-08 0.409E-04 0.99 22.2 T 11 -164.3299145 -0.299571E-08 0.210E-04 0.99 43.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.068 sec * total energy : -161.6422701 Eh change -0.2894198E-03 Eh gradient norm : 0.0078528 Eh/α predicted -0.2043924E-03 ( -29.38%) displ. norm : 0.5827743 α lambda -0.4618746E-03 maximum displ.: 0.3107551 α in ANC's #4, #1, #21, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.3266441 -0.164327E+03 0.161E-01 0.99 0.0 T 2 -164.3262434 0.400761E-03 0.300E-01 0.95 1.0 T 3 -164.3268163 -0.572901E-03 0.528E-02 0.96 1.0 T 4 -164.3268153 0.928636E-06 0.531E-02 0.97 1.0 T 5 -164.3268220 -0.667616E-05 0.200E-02 0.97 1.0 T 6 -164.3268268 -0.478857E-05 0.112E-02 0.97 1.0 T 7 -164.3268276 -0.807076E-06 0.227E-03 0.97 4.0 T 8 -164.3268276 0.402617E-07 0.169E-03 0.97 5.3 T 9 -164.3268277 -0.960571E-07 0.156E-03 0.97 5.8 T 10 -164.3268277 -0.134798E-07 0.574E-04 0.97 15.8 T 11 -164.3268277 -0.517659E-08 0.281E-04 0.97 32.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.067 sec * total energy : -161.6426803 Eh change -0.4101760E-03 Eh gradient norm : 0.0084921 Eh/α predicted -0.3093775E-03 ( -24.57%) displ. norm : 0.6764931 α lambda -0.6277034E-03 maximum displ.: 0.3699761 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.3219945 -0.164322E+03 0.230E-01 0.96 0.0 T 2 -164.3211801 0.814476E-03 0.435E-01 0.89 1.0 T 3 -164.3223725 -0.119249E-02 0.676E-02 0.91 1.0 T 4 -164.3223822 -0.966881E-05 0.572E-02 0.92 1.0 T 5 -164.3223842 -0.196124E-05 0.241E-02 0.92 1.0 T 6 -164.3223932 -0.904105E-05 0.133E-02 0.91 1.0 T 7 -164.3223943 -0.103804E-05 0.305E-03 0.91 3.0 T 8 -164.3223942 0.903742E-08 0.212E-03 0.92 4.3 T 9 -164.3223944 -0.128848E-06 0.189E-03 0.92 4.8 T 10 -164.3223944 -0.212856E-07 0.772E-04 0.92 11.7 T 11 -164.3223944 -0.996667E-08 0.353E-04 0.92 25.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -161.6432285 Eh change -0.5482281E-03 Eh gradient norm : 0.0077251 Eh/α predicted -0.4574835E-03 ( -16.55%) displ. norm : 0.5948488 α lambda -0.7735444E-03 maximum displ.: 0.3316477 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.3220257 -0.164322E+03 0.206E-01 0.91 0.0 T 2 -164.3214418 0.583970E-03 0.380E-01 0.85 1.0 T 3 -164.3223124 -0.870664E-03 0.613E-02 0.87 1.0 T 4 -164.3223190 -0.659346E-05 0.514E-02 0.88 1.0 T 5 -164.3223209 -0.193084E-05 0.200E-02 0.88 1.0 T 6 -164.3223274 -0.643630E-05 0.611E-03 0.88 1.5 T 7 -164.3223278 -0.423128E-06 0.340E-03 0.88 2.7 T 8 -164.3223278 -0.331136E-08 0.146E-03 0.88 6.2 T 9 -164.3223279 -0.677097E-07 0.122E-03 0.88 7.4 T 10 -164.3223279 -0.107990E-07 0.550E-04 0.88 16.4 T 11 -164.3223279 -0.465312E-08 0.273E-04 0.88 33.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.067 sec * total energy : -161.6438779 Eh change -0.6493429E-03 Eh gradient norm : 0.0080168 Eh/α predicted -0.5236380E-03 ( -19.36%) displ. norm : 0.5782745 α lambda -0.9199472E-03 maximum displ.: 0.3118542 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.3269873 -0.164327E+03 0.180E-01 0.88 0.0 T 2 -164.3265939 0.393404E-03 0.322E-01 0.83 1.0 T 3 -164.3271817 -0.587762E-03 0.547E-02 0.85 1.0 T 4 -164.3271849 -0.320100E-05 0.464E-02 0.86 1.0 T 5 -164.3271867 -0.184512E-05 0.195E-02 0.86 1.0 T 6 -164.3271914 -0.464593E-05 0.425E-03 0.85 2.1 T 7 -164.3271916 -0.268347E-06 0.331E-03 0.85 2.7 T 8 -164.3271917 -0.297297E-07 0.108E-03 0.85 8.4 T 9 -164.3271917 -0.332803E-07 0.599E-04 0.85 15.1 T 10 -164.3271917 -0.389574E-08 0.381E-04 0.85 23.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.067 sec * total energy : -161.6446329 Eh change -0.7550433E-03 Eh gradient norm : 0.0120469 Eh/α predicted -0.6137892E-03 ( -18.71%) displ. norm : 0.7284892 α lambda -0.1044285E-02 maximum displ.: 0.4044549 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.3267855 -0.164327E+03 0.201E-01 0.86 0.0 T 2 -164.3263967 0.388804E-03 0.334E-01 0.80 1.0 T 3 -164.3270244 -0.627714E-03 0.630E-02 0.83 1.0 T 4 -164.3270273 -0.287244E-05 0.573E-02 0.83 1.0 T 5 -164.3270316 -0.436369E-05 0.221E-02 0.83 1.0 T 6 -164.3270382 -0.657572E-05 0.480E-03 0.83 1.9 T 7 -164.3270387 -0.498418E-06 0.316E-03 0.83 2.9 T 8 -164.3270388 -0.337617E-07 0.114E-03 0.83 8.0 T 9 -164.3270388 -0.249636E-07 0.826E-04 0.83 11.0 T 10 -164.3270388 -0.505241E-08 0.439E-04 0.83 20.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.068 sec * total energy : -161.6455903 Eh change -0.9573636E-03 Eh gradient norm : 0.0139549 Eh/α predicted -0.7992444E-03 ( -16.52%) displ. norm : 0.7327863 α lambda -0.1554823E-02 maximum displ.: 0.3300989 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.3372988 -0.164337E+03 0.129E-01 0.84 0.0 T 2 -164.3372172 0.816183E-04 0.177E-01 0.82 1.0 T 3 -164.3373533 -0.136119E-03 0.516E-02 0.84 1.0 T 4 -164.3373473 0.598334E-05 0.530E-02 0.84 1.0 T 5 -164.3373576 -0.102790E-04 0.125E-02 0.84 1.0 T 6 -164.3373592 -0.159726E-05 0.327E-03 0.83 2.8 T 7 -164.3373593 -0.115055E-06 0.234E-03 0.83 3.9 T 8 -164.3373593 -0.250554E-07 0.103E-03 0.84 8.8 T 9 -164.3373593 -0.210724E-07 0.579E-04 0.84 15.6 T 10 -164.3373593 -0.204201E-08 0.346E-04 0.84 26.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.067 sec * total energy : -161.6467101 Eh change -0.1119839E-02 Eh gradient norm : 0.0123730 Eh/α predicted -0.1194862E-02 ( 6.70%) displ. norm : 0.8007807 α lambda -0.1340086E-02 maximum displ.: 0.4552516 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.3276918 -0.164328E+03 0.163E-01 0.83 0.0 T 2 -164.3275272 0.164644E-03 0.234E-01 0.79 1.0 T 3 -164.3278195 -0.292354E-03 0.600E-02 0.81 1.0 T 4 -164.3278118 0.766506E-05 0.623E-02 0.82 1.0 T 5 -164.3278257 -0.138819E-04 0.175E-02 0.81 1.0 T 6 -164.3278294 -0.366673E-05 0.439E-03 0.81 2.1 T 7 -164.3278297 -0.350596E-06 0.242E-03 0.81 3.7 T 8 -164.3278298 -0.489816E-07 0.142E-03 0.81 6.4 T 9 -164.3278298 -0.380157E-08 0.133E-03 0.81 6.8 T 10 -164.3278298 -0.643067E-08 0.689E-04 0.81 13.1 T 11 -164.3278298 -0.101468E-07 0.405E-04 0.81 22.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -161.6477638 Eh change -0.1053694E-02 Eh gradient norm : 0.0105924 Eh/α predicted -0.1099707E-02 ( 4.37%) displ. norm : 0.6363746 α lambda -0.9916276E-03 maximum displ.: 0.3314527 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.3262995 -0.164326E+03 0.997E-02 0.81 0.0 T 2 -164.3262617 0.377928E-04 0.129E-01 0.80 1.0 T 3 -164.3263234 -0.617862E-04 0.430E-02 0.81 1.0 T 4 -164.3263197 0.376649E-05 0.366E-02 0.81 1.0 T 5 -164.3263261 -0.637498E-05 0.616E-03 0.81 1.5 T 6 -164.3263266 -0.544052E-06 0.218E-03 0.81 4.2 T 7 -164.3263266 -0.441826E-07 0.174E-03 0.81 5.2 T 8 -164.3263267 -0.769921E-08 0.801E-04 0.81 11.3 T 9 -164.3263267 -0.147998E-07 0.459E-04 0.81 19.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.068 sec * total energy : -161.6485743 Eh change -0.8104529E-03 Eh gradient norm : 0.0084998 Eh/α predicted -0.6966086E-03 ( -14.05%) displ. norm : 0.6331772 α lambda -0.9286522E-03 maximum displ.: 0.3150375 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.3285966 -0.164329E+03 0.816E-02 0.81 0.0 T 2 -164.3285822 0.144216E-04 0.888E-02 0.81 1.0 T 3 -164.3286087 -0.265617E-04 0.426E-02 0.81 1.0 T 4 -164.3286069 0.183387E-05 0.188E-02 0.81 1.0 T 5 -164.3286121 -0.520816E-05 0.519E-03 0.81 1.7 T 6 -164.3286125 -0.417916E-06 0.181E-03 0.81 5.0 T 7 -164.3286125 0.444640E-07 0.195E-03 0.81 4.6 T 8 -164.3286126 -0.787959E-07 0.103E-03 0.81 8.8 T 9 -164.3286126 -0.174716E-07 0.605E-04 0.81 15.0 T 10 -164.3286126 -0.193367E-08 0.429E-04 0.81 21.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.067 sec * total energy : -161.6493326 Eh change -0.7583022E-03 Eh gradient norm : 0.0071490 Eh/α predicted -0.6504842E-03 ( -14.22%) displ. norm : 0.6764968 α lambda -0.8038579E-03 maximum displ.: 0.3492967 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.3314660 -0.164331E+03 0.930E-02 0.81 0.0 T 2 -164.3314352 0.308224E-04 0.113E-01 0.80 1.0 T 3 -164.3314850 -0.498144E-04 0.414E-02 0.81 1.0 T 4 -164.3314847 0.230476E-06 0.260E-02 0.81 1.0 T 5 -164.3314878 -0.305036E-05 0.569E-03 0.81 1.6 T 6 -164.3314881 -0.297070E-06 0.164E-03 0.81 5.5 T 7 -164.3314881 -0.166186E-07 0.191E-03 0.81 4.7 T 8 -164.3314881 -0.138806E-07 0.969E-04 0.81 9.3 T 9 -164.3314881 -0.927966E-08 0.494E-04 0.81 18.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.068 sec * total energy : -161.6499942 Eh change -0.6616166E-03 Eh gradient norm : 0.0075853 Eh/α predicted -0.5858762E-03 ( -11.45%) displ. norm : 0.6674567 α lambda -0.6931810E-03 maximum displ.: 0.3382315 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.3334161 -0.164333E+03 0.823E-02 0.81 0.0 T 2 -164.3333969 0.191833E-04 0.905E-02 0.81 1.0 T 3 -164.3334265 -0.295221E-04 0.438E-02 0.81 1.0 T 4 -164.3334243 0.212366E-05 0.328E-02 0.81 1.0 T 5 -164.3334315 -0.715108E-05 0.579E-03 0.81 1.6 T 6 -164.3334320 -0.490585E-06 0.202E-03 0.81 4.5 T 7 -164.3334320 -0.718185E-08 0.239E-03 0.81 3.8 T 8 -164.3334320 -0.165166E-07 0.985E-04 0.81 9.2 T 9 -164.3334320 -0.114302E-07 0.389E-04 0.81 23.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.068 sec * total energy : -161.6505526 Eh change -0.5583915E-03 Eh gradient norm : 0.0065215 Eh/α predicted -0.5009998E-03 ( -10.28%) displ. norm : 0.6343356 α lambda -0.6057161E-03 maximum displ.: 0.3046099 α in ANC's #4, #1, #14, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -164.3395222 -0.164340E+03 0.889E-02 0.81 0.0 T 2 -164.3394967 0.254403E-04 0.113E-01 0.80 1.0 T 3 -164.3395409 -0.441453E-04 0.386E-02 0.81 1.0 T 4 -164.3395362 0.466935E-05 0.329E-02 0.81 1.0 T 5 -164.3395426 -0.639626E-05 0.627E-03 0.81 1.4 T 6 -164.3395433 -0.688592E-06 0.174E-03 0.81 5.2 T 7 -164.3395433 -0.140982E-07 0.167E-03 0.81 5.4 T 8 -164.3395433 -0.120353E-07 0.630E-04 0.81 14.4 T 9 -164.3395433 -0.677971E-08 0.418E-04 0.81 21.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.070 sec * total energy : -161.6509859 Eh change -0.4333441E-03 Eh gradient norm : 0.0074593 Eh/α predicted -0.4247448E-03 ( -1.98%) displ. norm : 0.7441744 α lambda -0.5944057E-03 maximum displ.: 0.4005270 α in ANC's #4, #1, #14, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -164.3270458 -0.164327E+03 0.104E-01 0.78 0.0 T 2 -164.3270016 0.442201E-04 0.121E-01 0.79 1.0 T 3 -164.3270774 -0.758017E-04 0.532E-02 0.79 1.0 T 4 -164.3270758 0.160916E-05 0.437E-02 0.79 1.0 T 5 -164.3270862 -0.104423E-04 0.102E-02 0.79 1.0 T 6 -164.3270871 -0.845236E-06 0.393E-03 0.79 2.3 T 7 -164.3270871 -0.790831E-07 0.447E-03 0.79 2.0 T 8 -164.3270871 -0.315902E-08 0.218E-03 0.79 4.1 T 9 -164.3270873 -0.113245E-06 0.837E-04 0.79 10.8 T 10 -164.3270873 0.268616E-08 0.817E-04 0.79 11.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.068 sec * total energy : -161.6512033 Eh change -0.2174046E-03 Eh gradient norm : 0.0104746 Eh/α predicted -0.4617986E-03 ( 112.41%) displ. norm : 0.3154182 α lambda -0.5928145E-03 maximum displ.: 0.1272005 α in ANC's #14, #1, #12, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -164.3369718 -0.164337E+03 0.489E-02 0.81 0.0 T 2 -164.3369594 0.124024E-04 0.738E-02 0.80 1.0 T 3 -164.3369837 -0.243179E-04 0.216E-02 0.80 1.0 T 4 -164.3369792 0.449131E-05 0.202E-02 0.80 1.0 T 5 -164.3369841 -0.489658E-05 0.509E-03 0.80 1.8 T 6 -164.3369847 -0.612664E-06 0.176E-03 0.80 5.1 T 7 -164.3369847 -0.241494E-07 0.147E-03 0.80 6.1 T 8 -164.3369847 -0.492398E-08 0.757E-04 0.80 12.0 T 9 -164.3369847 -0.957189E-08 0.297E-04 0.80 30.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.069 sec * total energy : -161.6514858 Eh change -0.2824262E-03 Eh gradient norm : 0.0087505 Eh/α predicted -0.3259005E-03 ( 15.39%) displ. norm : 0.3335359 α lambda -0.3586812E-03 maximum displ.: 0.1353366 α in ANC's #1, #4, #14, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -164.3387166 -0.164339E+03 0.585E-02 0.80 0.0 T 2 -164.3386974 0.191830E-04 0.917E-02 0.80 1.0 T 3 -164.3387257 -0.282689E-04 0.224E-02 0.80 1.0 T 4 -164.3387223 0.338330E-05 0.193E-02 0.80 1.0 T 5 -164.3387260 -0.372370E-05 0.337E-03 0.80 2.7 T 6 -164.3387265 -0.458707E-06 0.136E-03 0.80 6.6 T 7 -164.3387265 -0.161234E-07 0.799E-04 0.80 11.3 T 8 -164.3387265 -0.361072E-08 0.341E-04 0.80 26.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.070 sec * total energy : -161.6516914 Eh change -0.2056010E-03 Eh gradient norm : 0.0068349 Eh/α predicted -0.1992930E-03 ( -3.07%) displ. norm : 0.4307894 α lambda -0.2512192E-03 maximum displ.: 0.2019452 α in ANC's #4, #1, #14, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -164.3368506 -0.164337E+03 0.570E-02 0.79 0.0 T 2 -164.3368391 0.114676E-04 0.692E-02 0.79 1.0 T 3 -164.3368576 -0.184995E-04 0.265E-02 0.80 1.0 T 4 -164.3368574 0.250306E-06 0.175E-02 0.79 1.0 T 5 -164.3368589 -0.152766E-05 0.374E-03 0.79 2.4 T 6 -164.3368590 -0.929346E-07 0.108E-03 0.79 8.4 T 7 -164.3368590 -0.140362E-07 0.127E-03 0.79 7.1 T 8 -164.3368590 -0.223525E-08 0.648E-04 0.79 14.0 T 9 -164.3368590 -0.726649E-08 0.246E-04 0.79 36.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.069 sec * total energy : -161.6518706 Eh change -0.1792311E-03 Eh gradient norm : 0.0059025 Eh/α predicted -0.1489214E-03 ( -16.91%) displ. norm : 0.4527413 α lambda -0.2731777E-03 maximum displ.: 0.1971654 α in ANC's #1, #4, #14, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -164.3356752 -0.164336E+03 0.519E-02 0.80 0.0 T 2 -164.3356643 0.109106E-04 0.584E-02 0.80 1.0 T 3 -164.3356803 -0.160154E-04 0.285E-02 0.80 1.0 T 4 -164.3356804 -0.120267E-06 0.190E-02 0.80 1.0 T 5 -164.3356829 -0.242245E-05 0.443E-03 0.80 2.0 T 6 -164.3356830 -0.161605E-06 0.169E-03 0.80 5.4 T 7 -164.3356830 -0.740212E-08 0.197E-03 0.80 4.6 T 8 -164.3356830 0.159176E-08 0.105E-03 0.80 8.6 T 9 -164.3356831 -0.240874E-07 0.375E-04 0.80 24.1 T 10 -164.3356831 0.916003E-09 0.383E-04 0.80 23.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.069 sec * total energy : -161.6520458 Eh change -0.1751751E-03 Eh gradient norm : 0.0052428 Eh/α predicted -0.1645875E-03 ( -6.04%) displ. norm : 0.4081213 α lambda -0.2261003E-03 maximum displ.: 0.1627313 α in ANC's #1, #14, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -164.3361156 -0.164336E+03 0.497E-02 0.80 0.0 T 2 -164.3360999 0.157087E-04 0.686E-02 0.80 1.0 T 3 -164.3361223 -0.223605E-04 0.230E-02 0.80 1.0 T 4 -164.3361205 0.175902E-05 0.930E-03 0.79 1.0 T 5 -164.3361232 -0.263815E-05 0.285E-03 0.80 3.2 T 6 -164.3361233 -0.999435E-07 0.987E-04 0.80 9.2 T 7 -164.3361233 -0.247121E-07 0.102E-03 0.80 8.9 T 8 -164.3361233 0.319443E-08 0.479E-04 0.80 18.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -161.6521746 Eh change -0.1288786E-03 Eh gradient norm : 0.0055352 Eh/α predicted -0.1318816E-03 ( 2.33%) displ. norm : 0.3304856 α lambda -0.1433721E-03 maximum displ.: 0.1399552 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -164.3356289 -0.164336E+03 0.375E-02 0.81 0.0 T 2 -164.3356225 0.643886E-05 0.485E-02 0.80 1.0 T 3 -164.3356320 -0.951327E-05 0.187E-02 0.80 1.0 T 4 -164.3356321 -0.544853E-07 0.953E-03 0.80 1.0 T 5 -164.3356326 -0.563296E-06 0.245E-03 0.80 3.7 T 6 -164.3356327 -0.742435E-07 0.123E-03 0.80 7.3 T 7 -164.3356327 -0.741798E-08 0.415E-04 0.80 21.8 T 8 -164.3356327 -0.965770E-09 0.168E-04 0.80 54.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.070 sec * total energy : -161.6522742 Eh change -0.9956371E-04 Eh gradient norm : 0.0048213 Eh/α predicted -0.7952060E-04 ( -20.13%) displ. norm : 0.3490523 α lambda -0.1612816E-03 maximum displ.: 0.1444223 α in ANC's #1, #8, #13, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -164.3366541 -0.164337E+03 0.375E-02 0.81 0.0 T 2 -164.3366477 0.647213E-05 0.513E-02 0.81 1.0 T 3 -164.3366571 -0.944298E-05 0.177E-02 0.81 1.0 T 4 -164.3366568 0.276997E-06 0.889E-03 0.81 1.0 T 5 -164.3366575 -0.688339E-06 0.216E-03 0.81 4.2 T 6 -164.3366576 -0.640511E-07 0.848E-04 0.81 10.7 T 7 -164.3366576 -0.154878E-08 0.947E-04 0.81 9.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -161.6523850 Eh change -0.1107444E-03 Eh gradient norm : 0.0046227 Eh/α predicted -0.9046904E-04 ( -18.31%) displ. norm : 0.3732585 α lambda -0.1427574E-03 maximum displ.: 0.1687439 α in ANC's #1, #8, #13, ... * RMSD in coord.: 0.9633726 α energy gain -0.1105811E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0010362141082495E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010045 0.010066 0.010164 0.010232 0.010260 0.010330 0.010418 0.010467 0.010562 0.010648 0.010737 Highest eigenvalues 2.008414 2.021101 2.022521 2.026994 2.033018 2.033318 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -164.3352900 -0.164335E+03 0.379E-02 0.81 0.0 T 2 -164.3352877 0.232450E-05 0.354E-02 0.82 1.0 T 3 -164.3352907 -0.295618E-05 0.259E-02 0.81 1.0 T 4 -164.3352918 -0.115413E-05 0.882E-03 0.81 1.0 T 5 -164.3352930 -0.113275E-05 0.276E-03 0.81 3.3 T 6 -164.3352931 -0.108921E-06 0.801E-04 0.81 11.3 T 7 -164.3352931 0.101750E-09 0.886E-04 0.81 10.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -161.6524847 Eh change -0.9979008E-04 Eh gradient norm : 0.0050732 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0546929 α lambda -0.8304881E-04 maximum displ.: 0.0189070 α in ANC's #7, #1, #44, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -164.3365886 -0.164337E+03 0.146E-02 0.81 0.0 T 2 -164.3365875 0.109096E-05 0.227E-02 0.81 1.0 T 3 -164.3365894 -0.190084E-05 0.565E-03 0.81 1.6 T 4 -164.3365893 0.126729E-06 0.513E-03 0.81 1.8 T 5 -164.3365895 -0.164657E-06 0.115E-03 0.81 7.9 T 6 -164.3365895 -0.233123E-07 0.463E-04 0.81 19.6 T 7 -164.3365895 -0.231248E-08 0.270E-04 0.81 33.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.067 sec * total energy : -161.6525487 Eh change -0.6398559E-04 Eh gradient norm : 0.0022158 Eh/α predicted -0.4184969E-04 ( -34.60%) displ. norm : 0.1280299 α lambda -0.9577436E-04 maximum displ.: 0.0499765 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -164.3378108 -0.164338E+03 0.258E-02 0.81 0.0 T 2 -164.3378071 0.365678E-05 0.407E-02 0.81 1.0 T 3 -164.3378131 -0.591873E-05 0.970E-03 0.81 1.0 T 4 -164.3378128 0.284482E-06 0.832E-03 0.81 1.1 T 5 -164.3378132 -0.385727E-06 0.209E-03 0.81 4.3 T 6 -164.3378132 -0.639099E-07 0.788E-04 0.81 11.5 T 7 -164.3378132 -0.448199E-08 0.469E-04 0.81 19.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.068 sec * total energy : -161.6526155 Eh change -0.6681169E-04 Eh gradient norm : 0.0022950 Eh/α predicted -0.4867245E-04 ( -27.15%) displ. norm : 0.1561714 α lambda -0.6802876E-04 maximum displ.: 0.0641992 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -164.3381452 -0.164338E+03 0.264E-02 0.81 0.0 T 2 -164.3381419 0.322495E-05 0.390E-02 0.82 1.0 T 3 -164.3381469 -0.496487E-05 0.107E-02 0.81 1.0 T 4 -164.3381466 0.283758E-06 0.881E-03 0.81 1.0 T 5 -164.3381470 -0.422441E-06 0.187E-03 0.81 4.8 T 6 -164.3381471 -0.445274E-07 0.782E-04 0.81 11.6 T 7 -164.3381471 -0.383693E-08 0.497E-04 0.81 18.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.068 sec * total energy : -161.6526713 Eh change -0.5572545E-04 Eh gradient norm : 0.0038713 Eh/α predicted -0.3491480E-04 ( -37.34%) displ. norm : 0.2933531 α lambda -0.1159842E-03 maximum displ.: 0.1222031 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -164.3378612 -0.164338E+03 0.450E-02 0.82 0.0 T 2 -164.3378537 0.754546E-05 0.613E-02 0.82 1.0 T 3 -164.3378650 -0.113891E-04 0.200E-02 0.82 1.0 T 4 -164.3378643 0.708299E-06 0.154E-02 0.82 1.0 T 5 -164.3378656 -0.125042E-05 0.292E-03 0.82 3.1 T 6 -164.3378657 -0.869445E-07 0.133E-03 0.82 6.8 T 7 -164.3378657 -0.101954E-07 0.870E-04 0.82 10.4 T 8 -164.3378657 -0.559970E-08 0.410E-04 0.82 22.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.068 sec * total energy : -161.6527644 Eh change -0.9315611E-04 Eh gradient norm : 0.0044921 Eh/α predicted -0.6298291E-04 ( -32.39%) displ. norm : 0.3813155 α lambda -0.1370053E-03 maximum displ.: 0.1629219 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -164.3370631 -0.164337E+03 0.537E-02 0.82 0.0 T 2 -164.3370556 0.747855E-05 0.652E-02 0.83 1.0 T 3 -164.3370671 -0.115425E-04 0.265E-02 0.82 1.0 T 4 -164.3370663 0.815521E-06 0.194E-02 0.82 1.0 T 5 -164.3370682 -0.188997E-05 0.342E-03 0.82 2.6 T 6 -164.3370683 -0.101254E-06 0.147E-03 0.82 6.2 T 7 -164.3370683 -0.142608E-07 0.955E-04 0.82 9.5 T 8 -164.3370683 -0.678364E-08 0.485E-04 0.82 18.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -161.6528738 Eh change -0.1094214E-03 Eh gradient norm : 0.0035921 Eh/α predicted -0.7846331E-04 ( -28.29%) displ. norm : 0.3943916 α lambda -0.1363541E-03 maximum displ.: 0.1725932 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -164.3365469 -0.164337E+03 0.515E-02 0.83 0.0 T 2 -164.3365424 0.444461E-05 0.545E-02 0.83 1.0 T 3 -164.3365492 -0.681845E-05 0.289E-02 0.83 1.0 T 4 -164.3365490 0.227369E-06 0.194E-02 0.83 1.0 T 5 -164.3365508 -0.176184E-05 0.324E-03 0.83 2.8 T 6 -164.3365509 -0.879748E-07 0.109E-03 0.83 8.3 T 7 -164.3365509 -0.119936E-07 0.833E-04 0.83 10.9 T 8 -164.3365509 -0.426112E-08 0.403E-04 0.83 22.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.067 sec * total energy : -161.6529843 Eh change -0.1104289E-03 Eh gradient norm : 0.0025908 Eh/α predicted -0.7878210E-04 ( -28.66%) displ. norm : 0.4050972 α lambda -0.1454284E-03 maximum displ.: 0.1794156 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -164.3366371 -0.164337E+03 0.505E-02 0.84 0.0 T 2 -164.3366339 0.320215E-05 0.473E-02 0.84 1.0 T 3 -164.3366382 -0.429873E-05 0.317E-02 0.83 1.0 T 4 -164.3366390 -0.747103E-06 0.198E-02 0.84 1.0 T 5 -164.3366408 -0.178525E-05 0.321E-03 0.84 2.8 T 6 -164.3366409 -0.104320E-06 0.595E-04 0.84 15.2 T 7 -164.3366409 -0.777874E-08 0.466E-04 0.84 19.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -161.6531015 Eh change -0.1172126E-03 Eh gradient norm : 0.0034891 Eh/α predicted -0.8466505E-04 ( -27.77%) displ. norm : 0.4236779 α lambda -0.1535411E-03 maximum displ.: 0.1871470 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -164.3370136 -0.164337E+03 0.518E-02 0.84 0.0 T 2 -164.3370107 0.291359E-05 0.450E-02 0.84 1.0 T 3 -164.3370126 -0.194517E-05 0.367E-02 0.84 1.0 T 4 -164.3370153 -0.267129E-05 0.180E-02 0.84 1.0 T 5 -164.3370168 -0.152711E-05 0.316E-03 0.84 2.9 T 6 -164.3370169 -0.102572E-06 0.765E-04 0.84 11.8 T 7 -164.3370170 -0.631599E-08 0.658E-04 0.84 13.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.069 sec * total energy : -161.6532256 Eh change -0.1241200E-03 Eh gradient norm : 0.0045475 Eh/α predicted -0.9055118E-04 ( -27.05%) displ. norm : 0.4636449 α lambda -0.1604792E-03 maximum displ.: 0.2034210 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -164.3371067 -0.164337E+03 0.573E-02 0.84 0.0 T 2 -164.3371033 0.336164E-05 0.474E-02 0.85 1.0 T 3 -164.3371036 -0.299190E-06 0.427E-02 0.84 1.0 T 4 -164.3371086 -0.490905E-05 0.184E-02 0.84 1.0 T 5 -164.3371103 -0.172345E-05 0.330E-03 0.84 2.7 T 6 -164.3371104 -0.108395E-06 0.941E-04 0.84 9.6 T 7 -164.3371104 -0.951863E-08 0.741E-04 0.84 12.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -161.6533590 Eh change -0.1333840E-03 Eh gradient norm : 0.0042459 Eh/α predicted -0.9748988E-04 ( -26.91%) displ. norm : 0.5541159 α lambda -0.1835998E-03 maximum displ.: 0.2422777 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -164.3365275 -0.164337E+03 0.693E-02 0.85 0.0 T 2 -164.3365254 0.206741E-05 0.517E-02 0.85 1.0 T 3 -164.3365185 0.691100E-05 0.593E-02 0.84 1.0 T 4 -164.3365293 -0.108200E-04 0.157E-02 0.84 1.0 T 5 -164.3365311 -0.177385E-05 0.331E-03 0.85 2.7 T 6 -164.3365312 -0.102363E-06 0.736E-04 0.85 12.3 T 7 -164.3365312 -0.877526E-08 0.769E-04 0.85 11.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -161.6535087 Eh change -0.1497285E-03 Eh gradient norm : 0.0032174 Eh/α predicted -0.1199961E-03 ( -19.86%) displ. norm : 0.5214433 α lambda -0.1791367E-03 maximum displ.: 0.2286110 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -164.3369343 -0.164337E+03 0.669E-02 0.85 0.0 T 2 -164.3369320 0.223960E-05 0.481E-02 0.86 1.0 T 3 -164.3369209 0.111677E-04 0.584E-02 0.85 1.0 T 4 -164.3369362 -0.153180E-04 0.135E-02 0.85 1.0 T 5 -164.3369377 -0.150023E-05 0.329E-03 0.85 2.7 T 6 -164.3369378 -0.120757E-06 0.112E-03 0.85 8.1 T 7 -164.3369378 -0.100504E-07 0.903E-04 0.85 10.0 T 8 -164.3369378 -0.216716E-08 0.355E-04 0.85 25.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.070 sec * total energy : -161.6536538 Eh change -0.1450588E-03 Eh gradient norm : 0.0029577 Eh/α predicted -0.1139483E-03 ( -21.45%) displ. norm : 0.5685918 α lambda -0.1858238E-03 maximum displ.: 0.2562944 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -164.3356918 -0.164336E+03 0.752E-02 0.85 0.0 T 2 -164.3356879 0.395013E-05 0.559E-02 0.86 1.0 T 3 -164.3356763 0.116059E-04 0.648E-02 0.86 1.0 T 4 -164.3356947 -0.184745E-04 0.112E-02 0.85 1.0 T 5 -164.3356960 -0.129415E-05 0.366E-03 0.86 2.5 T 6 -164.3356962 -0.159544E-06 0.874E-04 0.86 10.4 T 7 -164.3356962 0.548337E-08 0.763E-04 0.86 11.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -161.6538094 Eh change -0.1556235E-03 Eh gradient norm : 0.0045046 Eh/α predicted -0.1229538E-03 ( -20.99%) displ. norm : 0.5100754 α lambda -0.2527024E-03 maximum displ.: 0.2360367 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -164.3398574 -0.164340E+03 0.742E-02 0.86 0.0 T 2 -164.3398447 0.127155E-04 0.687E-02 0.87 1.0 T 3 -164.3398557 -0.110071E-04 0.489E-02 0.86 1.0 T 4 -164.3398633 -0.759648E-05 0.154E-02 0.86 1.0 T 5 -164.3398653 -0.200575E-05 0.324E-03 0.86 2.8 T 6 -164.3398655 -0.171867E-06 0.147E-03 0.86 6.2 T 7 -164.3398655 -0.189254E-08 0.132E-03 0.86 6.9 T 8 -164.3398655 -0.103547E-07 0.510E-04 0.86 17.8 T 9 -164.3398655 -0.259601E-08 0.149E-04 0.86 60.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.071 sec * total energy : -161.6539635 Eh change -0.1540606E-03 Eh gradient norm : 0.0059017 Eh/α predicted -0.1592249E-03 ( 3.35%) displ. norm : 0.6714710 α lambda -0.2558843E-03 maximum displ.: 0.3094062 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -164.3328756 -0.164333E+03 0.939E-02 0.87 0.0 T 2 -164.3328629 0.127111E-04 0.772E-02 0.87 1.0 T 3 -164.3328602 0.276716E-05 0.716E-02 0.87 1.0 T 4 -164.3328817 -0.215086E-04 0.139E-02 0.87 1.0 T 5 -164.3328838 -0.214852E-05 0.428E-03 0.87 2.1 T 6 -164.3328840 -0.192649E-06 0.113E-03 0.87 8.0 T 7 -164.3328840 -0.103961E-07 0.862E-04 0.87 10.5 T 8 -164.3328840 -0.685390E-09 0.399E-04 0.87 22.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.068 sec * total energy : -161.6541128 Eh change -0.1493026E-03 Eh gradient norm : 0.0069222 Eh/α predicted -0.1856336E-03 ( 24.33%) displ. norm : 0.2244509 α lambda -0.1397484E-03 maximum displ.: 0.1105264 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -164.3342194 -0.164334E+03 0.330E-02 0.87 0.0 T 2 -164.3342152 0.421016E-05 0.363E-02 0.87 1.0 T 3 -164.3342205 -0.538815E-05 0.184E-02 0.87 1.0 T 4 -164.3342208 -0.226848E-06 0.877E-03 0.87 1.0 T 5 -164.3342215 -0.680169E-06 0.102E-03 0.87 8.9 T 6 -164.3342215 -0.300823E-07 0.526E-04 0.87 17.2 T 7 -164.3342215 -0.364764E-08 0.710E-04 0.87 12.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -161.6542288 Eh change -0.1160424E-03 Eh gradient norm : 0.0047464 Eh/α predicted -0.7339592E-04 ( -36.75%) displ. norm : 0.4518174 α lambda -0.2259670E-03 maximum displ.: 0.2306190 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -164.3368177 -0.164337E+03 0.643E-02 0.87 0.0 T 2 -164.3368034 0.143411E-04 0.695E-02 0.88 1.0 T 3 -164.3368205 -0.170986E-04 0.381E-02 0.88 1.0 T 4 -164.3368220 -0.155003E-05 0.932E-03 0.87 1.0 T 5 -164.3368243 -0.228143E-05 0.214E-03 0.87 4.2 T 6 -164.3368244 -0.111460E-06 0.793E-04 0.88 11.4 T 7 -164.3368244 -0.312394E-08 0.917E-04 0.87 9.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -161.6543904 Eh change -0.1616169E-03 Eh gradient norm : 0.0030995 Eh/α predicted -0.1360499E-03 ( -15.82%) displ. norm : 0.6380886 α lambda -0.1565689E-03 maximum displ.: 0.3263043 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -164.3341204 -0.164334E+03 0.850E-02 0.87 0.0 T 2 -164.3341106 0.979067E-05 0.677E-02 0.88 1.0 T 3 -164.3341051 0.546515E-05 0.671E-02 0.88 1.0 T 4 -164.3341237 -0.185787E-04 0.122E-02 0.87 1.0 T 5 -164.3341268 -0.308506E-05 0.260E-03 0.87 3.5 T 6 -164.3341270 -0.238411E-06 0.121E-03 0.88 7.5 T 7 -164.3341270 0.237523E-08 0.129E-03 0.87 7.0 T 8 -164.3341270 -0.404461E-08 0.623E-04 0.87 14.5 T 9 -164.3341270 -0.829772E-08 0.294E-04 0.87 30.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -161.6545086 Eh change -0.1181786E-03 Eh gradient norm : 0.0049100 Eh/α predicted -0.1101614E-03 ( -6.78%) displ. norm : 0.4475472 α lambda -0.1691423E-03 maximum displ.: 0.2453460 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -164.3380551 -0.164338E+03 0.567E-02 0.88 0.0 T 2 -164.3380522 0.289817E-05 0.434E-02 0.88 1.0 T 3 -164.3380484 0.376743E-05 0.455E-02 0.88 1.0 T 4 -164.3380564 -0.800415E-05 0.116E-02 0.88 1.0 T 5 -164.3380583 -0.192186E-05 0.226E-03 0.88 4.0 T 6 -164.3380584 -0.892891E-07 0.845E-04 0.88 10.7 T 7 -164.3380584 -0.445038E-08 0.697E-04 0.88 13.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.070 sec * total energy : -161.6546296 Eh change -0.1209850E-03 Eh gradient norm : 0.0043431 Eh/α predicted -0.1015161E-03 ( -16.09%) displ. norm : 0.6055181 α lambda -0.1547743E-03 maximum displ.: 0.3302674 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -164.3365939 -0.164337E+03 0.777E-02 0.88 0.0 T 2 -164.3365884 0.553520E-05 0.592E-02 0.89 1.0 T 3 -164.3365799 0.855188E-05 0.620E-02 0.88 1.0 T 4 -164.3365964 -0.165290E-04 0.174E-02 0.88 1.0 T 5 -164.3365991 -0.273601E-05 0.334E-03 0.88 2.7 T 6 -164.3365993 -0.178233E-06 0.122E-03 0.88 7.4 T 7 -164.3365993 -0.100763E-07 0.638E-04 0.88 14.2 T 8 -164.3365993 0.352520E-08 0.399E-04 0.88 22.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -161.6547492 Eh change -0.1196531E-03 Eh gradient norm : 0.0038678 Eh/α predicted -0.1057618E-03 ( -11.61%) displ. norm : 0.4321213 α lambda -0.1623715E-03 maximum displ.: 0.2517194 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -164.3400991 -0.164340E+03 0.546E-02 0.88 0.0 T 2 -164.3400964 0.274091E-05 0.500E-02 0.89 1.0 T 3 -164.3400999 -0.354797E-05 0.369E-02 0.89 1.0 T 4 -164.3401013 -0.136856E-05 0.180E-02 0.88 1.0 T 5 -164.3401031 -0.183871E-05 0.358E-03 0.89 2.5 T 6 -164.3401033 -0.205104E-06 0.850E-04 0.89 10.7 T 7 -164.3401033 -0.331201E-08 0.667E-04 0.89 13.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -161.6548530 Eh change -0.1037888E-03 Eh gradient norm : 0.0040542 Eh/α predicted -0.9634958E-04 ( -7.17%) displ. norm : 0.4500170 α lambda -0.1178375E-03 maximum displ.: 0.2629839 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -164.3391511 -0.164339E+03 0.574E-02 0.88 0.0 T 2 -164.3391474 0.368946E-05 0.521E-02 0.89 1.0 T 3 -164.3391503 -0.283334E-05 0.411E-02 0.89 1.0 T 4 -164.3391535 -0.326969E-05 0.146E-02 0.89 1.0 T 5 -164.3391549 -0.139287E-05 0.308E-03 0.89 2.9 T 6 -164.3391551 -0.151806E-06 0.961E-04 0.89 9.4 T 7 -164.3391551 -0.515016E-08 0.700E-04 0.89 12.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.068 sec * total energy : -161.6549119 Eh change -0.5885522E-04 Eh gradient norm : 0.0058188 Eh/α predicted -0.7085586E-04 ( 20.39%) displ. norm : 0.3185219 α lambda -0.9795296E-04 maximum displ.: 0.1888304 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -164.3377095 -0.164338E+03 0.398E-02 0.89 0.0 T 2 -164.3377075 0.205205E-05 0.343E-02 0.89 1.0 T 3 -164.3377080 -0.467929E-06 0.297E-02 0.89 1.0 T 4 -164.3377106 -0.259966E-05 0.958E-03 0.89 1.0 T 5 -164.3377112 -0.598375E-06 0.182E-03 0.89 5.0 T 6 -164.3377112 -0.593515E-07 0.627E-04 0.89 14.4 T 7 -164.3377112 -0.269503E-08 0.511E-04 0.89 17.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -161.6549788 Eh change -0.6693844E-04 Eh gradient norm : 0.0039141 Eh/α predicted -0.5394985E-04 ( -19.40%) displ. norm : 0.3138565 α lambda -0.1014811E-03 maximum displ.: 0.1916309 α in ANC's #1, #2, #17, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -164.3387914 -0.164339E+03 0.378E-02 0.89 0.0 T 2 -164.3387894 0.203307E-05 0.336E-02 0.89 1.0 T 3 -164.3387907 -0.133228E-05 0.264E-02 0.89 1.0 T 4 -164.3387925 -0.180753E-05 0.106E-02 0.89 1.0 T 5 -164.3387933 -0.743699E-06 0.190E-03 0.89 4.8 T 6 -164.3387933 -0.631469E-07 0.721E-04 0.89 12.6 T 7 -164.3387933 -0.240320E-08 0.696E-04 0.89 13.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -161.6550367 Eh change -0.5787561E-04 Eh gradient norm : 0.0039162 Eh/α predicted -0.5574060E-04 ( -3.69%) displ. norm : 0.3182381 α lambda -0.7261430E-04 maximum displ.: 0.1974414 α in ANC's #1, #2, #17, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -164.3399197 -0.164340E+03 0.368E-02 0.89 0.0 T 2 -164.3399187 0.102790E-05 0.293E-02 0.89 1.0 T 3 -164.3399176 0.107148E-05 0.293E-02 0.89 1.0 T 4 -164.3399205 -0.293104E-05 0.793E-03 0.89 1.1 T 5 -164.3399210 -0.434308E-06 0.180E-03 0.89 5.0 T 6 -164.3399210 -0.427254E-07 0.611E-04 0.89 14.8 T 7 -164.3399210 -0.168095E-08 0.645E-04 0.89 14.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.069 sec * total energy : -161.6550799 Eh change -0.4324315E-04 Eh gradient norm : 0.0036413 Eh/α predicted -0.3998967E-04 ( -7.52%) displ. norm : 0.3912060 α lambda -0.7835039E-04 maximum displ.: 0.2374666 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -164.3371631 -0.164337E+03 0.471E-02 0.88 0.0 T 2 -164.3371617 0.132188E-05 0.333E-02 0.88 1.0 T 3 -164.3371541 0.767833E-05 0.426E-02 0.88 1.0 T 4 -164.3371641 -0.100237E-04 0.614E-03 0.88 1.5 T 5 -164.3371645 -0.402809E-06 0.175E-03 0.88 5.2 T 6 -164.3371645 -0.459845E-07 0.538E-04 0.88 16.8 T 7 -164.3371645 -0.538193E-09 0.657E-04 0.88 13.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -161.6551274 Eh change -0.4744668E-04 Eh gradient norm : 0.0037643 Eh/α predicted -0.4517556E-04 ( -4.79%) displ. norm : 0.2447280 α lambda -0.5671993E-04 maximum displ.: 0.1549581 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.8599153 α energy gain -0.2742434E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0010099699783630E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010042 0.010075 0.010154 0.010223 0.010266 0.010318 0.010386 0.010465 0.010520 0.010618 0.010708 Highest eigenvalues 2.009507 2.021348 2.021615 2.025798 2.032625 2.033658 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -164.3379012 -0.164338E+03 0.269E-02 0.88 0.0 T 2 -164.3379011 0.497061E-07 0.176E-02 0.88 1.0 T 3 -164.3378978 0.335795E-05 0.255E-02 0.88 1.0 T 4 -164.3379016 -0.376464E-05 0.241E-03 0.88 3.8 T 5 -164.3379017 -0.120160E-06 0.117E-03 0.88 7.7 T 6 -164.3379017 -0.119006E-07 0.344E-04 0.88 26.3 T 7 -164.3379017 -0.500080E-09 0.368E-04 0.88 24.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.068 sec * total energy : -161.6551691 Eh change -0.4169249E-04 Eh gradient norm : 0.0026501 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0315427 α lambda -0.2567538E-04 maximum displ.: 0.0121174 α in ANC's #1, #7, #36, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -164.3394278 -0.164339E+03 0.780E-03 0.88 0.0 T 2 -164.3394275 0.214710E-06 0.927E-03 0.88 1.0 T 3 -164.3394279 -0.317777E-06 0.426E-03 0.88 2.1 T 4 -164.3394279 0.172912E-08 0.275E-03 0.88 3.3 T 5 -164.3394279 -0.408904E-07 0.474E-04 0.88 19.1 T 6 -164.3394279 -0.288009E-08 0.251E-04 0.88 36.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.072 sec * total energy : -161.6551885 Eh change -0.1940691E-04 Eh gradient norm : 0.0011262 Eh/α predicted -0.1303318E-04 ( -32.84%) displ. norm : 0.1028859 α lambda -0.2761239E-04 maximum displ.: 0.0432306 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -164.3415771 -0.164342E+03 0.144E-02 0.89 0.0 T 2 -164.3415771 0.230168E-08 0.111E-02 0.89 1.0 T 3 -164.3415771 0.239570E-07 0.106E-02 0.89 1.0 T 4 -164.3415773 -0.239942E-06 0.380E-03 0.89 2.4 T 5 -164.3415774 -0.128885E-06 0.953E-04 0.89 9.5 T 6 -164.3415774 -0.128525E-07 0.218E-04 0.89 41.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -161.6552090 Eh change -0.2047387E-04 Eh gradient norm : 0.0022037 Eh/α predicted -0.1387135E-04 ( -32.25%) displ. norm : 0.0456837 α lambda -0.1390852E-04 maximum displ.: 0.0216774 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -164.3410970 -0.164341E+03 0.683E-03 0.89 0.0 T 2 -164.3410967 0.290701E-06 0.956E-03 0.89 1.0 T 3 -164.3410972 -0.436412E-06 0.314E-03 0.89 2.9 T 4 -164.3410971 0.165092E-07 0.269E-03 0.89 3.4 T 5 -164.3410972 -0.334184E-07 0.433E-04 0.89 20.9 T 6 -164.3410972 -0.224446E-08 0.216E-04 0.89 41.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -161.6552209 Eh change -0.1193300E-04 Eh gradient norm : 0.0018696 Eh/α predicted -0.6969037E-05 ( -41.60%) displ. norm : 0.2383188 α lambda -0.4143647E-04 maximum displ.: 0.1107684 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -164.3383066 -0.164338E+03 0.251E-02 0.89 0.0 T 2 -164.3383062 0.375837E-06 0.216E-02 0.89 1.0 T 3 -164.3383065 -0.275298E-06 0.200E-02 0.89 1.0 T 4 -164.3383073 -0.786780E-06 0.442E-03 0.89 2.0 T 5 -164.3383078 -0.496953E-06 0.216E-03 0.89 4.2 T 6 -164.3383078 -0.366506E-07 0.438E-04 0.89 20.7 T 7 -164.3383078 0.975291E-09 0.614E-04 0.89 14.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -161.6552566 Eh change -0.3567908E-04 Eh gradient norm : 0.0018153 Eh/α predicted -0.2124126E-04 ( -40.47%) displ. norm : 0.1288753 α lambda -0.1544165E-04 maximum displ.: 0.0634324 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -164.3387227 -0.164339E+03 0.123E-02 0.89 0.0 T 2 -164.3387228 -0.847572E-07 0.786E-03 0.89 1.2 T 3 -164.3387221 0.712054E-06 0.115E-02 0.89 1.0 T 4 -164.3387228 -0.754899E-06 0.163E-03 0.89 5.5 T 5 -164.3387229 -0.942372E-07 0.796E-04 0.89 11.4 T 6 -164.3387229 -0.371401E-08 0.144E-04 0.89 63.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -161.6552764 Eh change -0.1982992E-04 Eh gradient norm : 0.0014237 Eh/α predicted -0.7779201E-05 ( -60.77%) displ. norm : 0.2378734 α lambda -0.2970601E-04 maximum displ.: 0.1196097 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -164.3397693 -0.164340E+03 0.231E-02 0.89 0.0 T 2 -164.3397696 -0.219489E-06 0.148E-02 0.89 1.0 T 3 -164.3397687 0.901897E-06 0.179E-02 0.89 1.0 T 4 -164.3397697 -0.100587E-05 0.356E-03 0.89 2.5 T 5 -164.3397699 -0.180816E-06 0.140E-03 0.89 6.5 T 6 -164.3397699 -0.144914E-07 0.240E-04 0.89 37.6 T 7 -164.3397699 0.249457E-09 0.219E-04 0.89 41.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -161.6553081 Eh change -0.3174496E-04 Eh gradient norm : 0.0008602 Eh/α predicted -0.1523199E-04 ( -52.02%) displ. norm : 0.2169370 α lambda -0.1696798E-04 maximum displ.: 0.1128450 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -164.3400570 -0.164340E+03 0.222E-02 0.89 0.0 T 2 -164.3400567 0.287631E-06 0.176E-02 0.89 1.0 T 3 -164.3400567 0.162408E-07 0.159E-02 0.89 1.0 T 4 -164.3400573 -0.589593E-06 0.591E-03 0.89 1.5 T 5 -164.3400575 -0.196490E-06 0.108E-03 0.89 8.4 T 6 -164.3400575 -0.181759E-07 0.319E-04 0.89 28.4 T 7 -164.3400575 -0.668848E-09 0.325E-04 0.89 27.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.071 sec * total energy : -161.6553273 Eh change -0.1912294E-04 Eh gradient norm : 0.0010505 Eh/α predicted -0.8661801E-05 ( -54.70%) displ. norm : 0.2145424 α lambda -0.1598680E-04 maximum displ.: 0.1145243 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -164.3400579 -0.164340E+03 0.235E-02 0.89 0.0 T 2 -164.3400574 0.538957E-06 0.207E-02 0.89 1.0 T 3 -164.3400578 -0.439329E-06 0.156E-02 0.89 1.0 T 4 -164.3400581 -0.339176E-06 0.614E-03 0.89 1.5 T 5 -164.3400584 -0.222846E-06 0.858E-04 0.89 10.6 T 6 -164.3400584 -0.922367E-08 0.326E-04 0.89 27.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -161.6553468 Eh change -0.1951298E-04 Eh gradient norm : 0.0009239 Eh/α predicted -0.8158553E-05 ( -58.19%) displ. norm : 0.2618471 α lambda -0.2138450E-04 maximum displ.: 0.1416759 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -164.3399358 -0.164340E+03 0.316E-02 0.89 0.0 T 2 -164.3399337 0.212642E-05 0.329E-02 0.89 1.0 T 3 -164.3399362 -0.248704E-05 0.190E-02 0.89 1.0 T 4 -164.3399364 -0.275492E-06 0.106E-02 0.89 1.0 T 5 -164.3399369 -0.459620E-06 0.125E-03 0.89 7.2 T 6 -164.3399369 -0.104229E-07 0.801E-04 0.89 11.3 T 7 -164.3399369 -0.366043E-08 0.388E-04 0.89 23.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.071 sec * total energy : -161.6553728 Eh change -0.2597861E-04 Eh gradient norm : 0.0007477 Eh/α predicted -0.1102074E-04 ( -57.58%) displ. norm : 0.3298578 α lambda -0.2519678E-04 maximum displ.: 0.1799643 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -164.3393223 -0.164339E+03 0.402E-02 0.89 0.0 T 2 -164.3393200 0.232828E-05 0.387E-02 0.90 1.0 T 3 -164.3393225 -0.247097E-05 0.253E-02 0.89 1.0 T 4 -164.3393232 -0.699628E-06 0.115E-02 0.89 1.0 T 5 -164.3393238 -0.643526E-06 0.133E-03 0.89 6.8 T 6 -164.3393238 -0.207841E-07 0.688E-04 0.89 13.2 T 7 -164.3393238 -0.342490E-08 0.403E-04 0.89 22.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -161.6554015 Eh change -0.2870033E-04 Eh gradient norm : 0.0009500 Eh/α predicted -0.1321144E-04 ( -53.97%) displ. norm : 0.3099096 α lambda -0.2102097E-04 maximum displ.: 0.1703833 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -164.3391561 -0.164339E+03 0.378E-02 0.89 0.0 T 2 -164.3391538 0.233657E-05 0.360E-02 0.89 1.0 T 3 -164.3391558 -0.201570E-05 0.257E-02 0.89 1.0 T 4 -164.3391569 -0.110185E-05 0.993E-03 0.89 1.0 T 5 -164.3391574 -0.467214E-06 0.136E-03 0.89 6.7 T 6 -164.3391574 -0.186589E-07 0.655E-04 0.89 13.8 T 7 -164.3391574 -0.929930E-09 0.496E-04 0.89 18.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -161.6554245 Eh change -0.2298861E-04 Eh gradient norm : 0.0010992 Eh/α predicted -0.1096086E-04 ( -52.32%) displ. norm : 0.2611527 α lambda -0.1834188E-04 maximum displ.: 0.1441650 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -164.3396617 -0.164340E+03 0.306E-02 0.89 0.0 T 2 -164.3396612 0.492803E-06 0.236E-02 0.89 1.0 T 3 -164.3396606 0.665482E-06 0.244E-02 0.89 1.0 T 4 -164.3396621 -0.154464E-05 0.427E-03 0.89 2.1 T 5 -164.3396622 -0.140639E-06 0.753E-04 0.89 12.0 T 6 -164.3396623 -0.110068E-07 0.306E-04 0.89 29.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -161.6554460 Eh change -0.2152834E-04 Eh gradient norm : 0.0010072 Eh/α predicted -0.9450352E-05 ( -56.10%) displ. norm : 0.2900181 α lambda -0.2146265E-04 maximum displ.: 0.1606831 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -164.3399948 -0.164340E+03 0.334E-02 0.89 0.0 T 2 -164.3399946 0.143007E-06 0.217E-02 0.89 1.0 T 3 -164.3399907 0.393129E-05 0.311E-02 0.89 1.0 T 4 -164.3399951 -0.442689E-05 0.291E-03 0.89 3.1 T 5 -164.3399952 -0.986070E-07 0.885E-04 0.89 10.2 T 6 -164.3399952 -0.694109E-08 0.335E-04 0.89 27.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.071 sec * total energy : -161.6554716 Eh change -0.2562695E-04 Eh gradient norm : 0.0007875 Eh/α predicted -0.1113525E-04 ( -56.55%) displ. norm : 0.2997811 α lambda -0.2138310E-04 maximum displ.: 0.1677713 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -164.3404461 -0.164340E+03 0.351E-02 0.89 0.0 T 2 -164.3404454 0.664130E-06 0.250E-02 0.89 1.0 T 3 -164.3404425 0.290838E-05 0.301E-02 0.89 1.0 T 4 -164.3404467 -0.417303E-05 0.387E-03 0.89 2.3 T 5 -164.3404468 -0.105729E-06 0.112E-03 0.89 8.1 T 6 -164.3404468 -0.841050E-08 0.400E-04 0.89 22.6 T 7 -164.3404468 -0.141898E-08 0.412E-04 0.89 22.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -161.6554963 Eh change -0.2465628E-04 Eh gradient norm : 0.0006248 Eh/α predicted -0.1112063E-04 ( -54.90%) displ. norm : 0.2898040 α lambda -0.1809450E-04 maximum displ.: 0.1644504 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -164.3405370 -0.164341E+03 0.346E-02 0.89 0.0 T 2 -164.3405362 0.790631E-06 0.254E-02 0.89 1.0 T 3 -164.3405339 0.227447E-05 0.293E-02 0.89 1.0 T 4 -164.3405376 -0.366294E-05 0.432E-03 0.89 2.1 T 5 -164.3405377 -0.111626E-06 0.110E-03 0.89 8.2 T 6 -164.3405377 -0.891433E-08 0.511E-04 0.89 17.7 T 7 -164.3405377 -0.194575E-08 0.422E-04 0.89 21.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -161.6555181 Eh change -0.2179059E-04 Eh gradient norm : 0.0006652 Eh/α predicted -0.9385199E-05 ( -56.93%) displ. norm : 0.3149590 α lambda -0.2019543E-04 maximum displ.: 0.1803372 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -164.3406854 -0.164341E+03 0.380E-02 0.89 0.0 T 2 -164.3406841 0.121605E-05 0.290E-02 0.89 1.0 T 3 -164.3406822 0.198638E-05 0.315E-02 0.89 1.0 T 4 -164.3406861 -0.395493E-05 0.462E-03 0.89 2.0 T 5 -164.3406863 -0.198658E-06 0.116E-03 0.89 7.8 T 6 -164.3406863 -0.998139E-08 0.514E-04 0.89 17.6 T 7 -164.3406863 -0.339534E-08 0.609E-04 0.89 14.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -161.6555428 Eh change -0.2475236E-04 Eh gradient norm : 0.0007153 Eh/α predicted -0.1054441E-04 ( -57.40%) displ. norm : 0.3935579 α lambda -0.2553842E-04 maximum displ.: 0.2271453 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -164.3401870 -0.164340E+03 0.473E-02 0.89 0.0 T 2 -164.3401860 0.953905E-06 0.327E-02 0.90 1.0 T 3 -164.3401787 0.733049E-05 0.439E-02 0.89 1.0 T 4 -164.3401878 -0.906207E-05 0.352E-03 0.89 2.6 T 5 -164.3401882 -0.419651E-06 0.128E-03 0.89 7.1 T 6 -164.3401882 -0.132699E-07 0.511E-04 0.89 17.7 T 7 -164.3401882 0.246538E-08 0.666E-04 0.89 13.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.072 sec * total energy : -161.6555743 Eh change -0.3153052E-04 Eh gradient norm : 0.0009816 Eh/α predicted -0.1365326E-04 ( -56.70%) displ. norm : 0.4660212 α lambda -0.3060014E-04 maximum displ.: 0.2717398 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -164.3397370 -0.164340E+03 0.559E-02 0.90 0.0 T 2 -164.3397360 0.928623E-06 0.371E-02 0.90 1.0 T 3 -164.3397224 0.135966E-04 0.533E-02 0.89 1.0 T 4 -164.3397378 -0.154009E-04 0.400E-03 0.89 2.3 T 5 -164.3397387 -0.866863E-06 0.134E-03 0.90 6.8 T 6 -164.3397387 -0.138540E-07 0.829E-04 0.90 10.9 T 7 -164.3397387 0.520276E-08 0.567E-04 0.90 16.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -161.6556092 Eh change -0.3486785E-04 Eh gradient norm : 0.0010890 Eh/α predicted -0.1677955E-04 ( -51.88%) displ. norm : 0.3973121 α lambda -0.2482177E-04 maximum displ.: 0.2369412 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -164.3396153 -0.164340E+03 0.474E-02 0.90 0.0 T 2 -164.3396152 0.130036E-06 0.299E-02 0.90 1.0 T 3 -164.3396057 0.948036E-05 0.405E-02 0.89 1.0 T 4 -164.3396157 -0.999671E-05 0.773E-03 0.90 1.2 T 5 -164.3396164 -0.767012E-06 0.138E-03 0.90 6.6 T 6 -164.3396165 -0.319897E-07 0.548E-04 0.90 16.5 T 7 -164.3396165 -0.284615E-08 0.487E-04 0.90 18.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -161.6556372 Eh change -0.2796419E-04 Eh gradient norm : 0.0011920 Eh/α predicted -0.1328581E-04 ( -52.49%) displ. norm : 0.3227362 α lambda -0.2358758E-04 maximum displ.: 0.1971687 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -164.3400937 -0.164340E+03 0.385E-02 0.90 0.0 T 2 -164.3400932 0.480866E-06 0.279E-02 0.90 1.0 T 3 -164.3400917 0.147202E-05 0.298E-02 0.90 1.0 T 4 -164.3400941 -0.234889E-05 0.105E-02 0.90 1.0 T 5 -164.3400948 -0.703833E-06 0.166E-03 0.90 5.4 T 6 -164.3400948 -0.407142E-07 0.380E-04 0.90 23.9 T 7 -164.3400948 -0.461705E-08 0.282E-04 0.90 32.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.071 sec * total energy : -161.6556638 Eh change -0.2666284E-04 Eh gradient norm : 0.0009682 Eh/α predicted -0.1234081E-04 ( -53.72%) displ. norm : 0.3314050 α lambda -0.2542544E-04 maximum displ.: 0.2063508 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -164.3399064 -0.164340E+03 0.410E-02 0.90 0.0 T 2 -164.3399047 0.170783E-05 0.364E-02 0.90 1.0 T 3 -164.3399065 -0.176986E-05 0.265E-02 0.90 1.0 T 4 -164.3399072 -0.692685E-06 0.133E-02 0.90 1.0 T 5 -164.3399081 -0.882670E-06 0.200E-03 0.90 4.5 T 6 -164.3399081 -0.550504E-07 0.601E-04 0.90 15.1 T 7 -164.3399081 -0.597475E-08 0.400E-04 0.90 22.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -161.6556943 Eh change -0.3044786E-04 Eh gradient norm : 0.0008718 Eh/α predicted -0.1333828E-04 ( -56.19%) displ. norm : 0.3435764 α lambda -0.3069090E-04 maximum displ.: 0.2155420 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -164.3412114 -0.164341E+03 0.420E-02 0.90 0.0 T 2 -164.3412081 0.332374E-05 0.442E-02 0.90 1.0 T 3 -164.3412126 -0.454610E-05 0.240E-02 0.90 1.0 T 4 -164.3412126 0.758156E-07 0.156E-02 0.90 1.0 T 5 -164.3412136 -0.107439E-05 0.223E-03 0.90 4.1 T 6 -164.3412137 -0.562502E-07 0.926E-04 0.90 9.8 T 7 -164.3412137 -0.711154E-08 0.518E-04 0.90 17.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.072 sec * total energy : -161.6557307 Eh change -0.3642954E-04 Eh gradient norm : 0.0011327 Eh/α predicted -0.1615240E-04 ( -55.66%) displ. norm : 0.5003581 α lambda -0.4049288E-04 maximum displ.: 0.3128811 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -164.3390803 -0.164339E+03 0.618E-02 0.90 0.0 T 2 -164.3390743 0.598657E-05 0.607E-02 0.90 1.0 T 3 -164.3390812 -0.681819E-05 0.378E-02 0.90 1.0 T 4 -164.3390822 -0.985829E-06 0.203E-02 0.90 1.0 T 5 -164.3390840 -0.185146E-05 0.253E-03 0.90 3.6 T 6 -164.3390841 -0.675628E-07 0.133E-03 0.90 6.8 T 7 -164.3390841 -0.965213E-08 0.655E-04 0.90 13.8 T 8 -164.3390841 -0.465192E-08 0.246E-04 0.90 36.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -161.6557732 Eh change -0.4244015E-04 Eh gradient norm : 0.0018662 Eh/α predicted -0.2250092E-04 ( -46.98%) displ. norm : 0.4431781 α lambda -0.4279750E-04 maximum displ.: 0.2764957 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -164.3412173 -0.164341E+03 0.503E-02 0.90 0.0 T 2 -164.3412126 0.473377E-05 0.512E-02 0.91 1.0 T 3 -164.3412182 -0.567748E-05 0.296E-02 0.90 1.0 T 4 -164.3412187 -0.431637E-06 0.169E-02 0.90 1.0 T 5 -164.3412200 -0.132427E-05 0.206E-03 0.90 4.4 T 6 -164.3412200 -0.406321E-07 0.119E-03 0.90 7.6 T 7 -164.3412200 -0.663869E-08 0.512E-04 0.90 17.7 T 8 -164.3412200 -0.349942E-08 0.217E-04 0.90 41.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.071 sec * total energy : -161.6558195 Eh change -0.4636247E-04 Eh gradient norm : 0.0014762 Eh/α predicted -0.2327074E-04 ( -49.81%) displ. norm : 0.6171026 α lambda -0.4608546E-04 maximum displ.: 0.3902033 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -164.3403778 -0.164340E+03 0.677E-02 0.91 0.0 T 2 -164.3403733 0.452456E-05 0.561E-02 0.91 1.0 T 3 -164.3403734 -0.116262E-06 0.494E-02 0.91 1.0 T 4 -164.3403792 -0.577699E-05 0.178E-02 0.91 1.0 T 5 -164.3403807 -0.154084E-05 0.209E-03 0.91 4.3 T 6 -164.3403808 -0.452256E-07 0.124E-03 0.91 7.3 T 7 -164.3403808 -0.690397E-08 0.546E-04 0.91 16.6 T 8 -164.3403808 -0.428184E-08 0.217E-04 0.91 41.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -161.6558702 Eh change -0.5069300E-04 Eh gradient norm : 0.0016580 Eh/α predicted -0.2694543E-04 ( -46.85%) displ. norm : 0.3964094 α lambda -0.3862539E-04 maximum displ.: 0.2516771 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -164.3415616 -0.164342E+03 0.386E-02 0.91 0.0 T 2 -164.3415610 0.620967E-06 0.272E-02 0.91 1.0 T 3 -164.3415572 0.384681E-05 0.342E-02 0.91 1.0 T 4 -164.3415621 -0.495509E-05 0.666E-03 0.91 1.4 T 5 -164.3415625 -0.327889E-06 0.175E-03 0.91 5.2 T 6 -164.3415625 -0.354246E-07 0.456E-04 0.91 19.9 T 7 -164.3415625 -0.654808E-09 0.386E-04 0.91 23.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -161.6559152 Eh change -0.4500122E-04 Eh gradient norm : 0.0012112 Eh/α predicted -0.2066356E-04 ( -54.08%) displ. norm : 0.6472949 α lambda -0.5213669E-04 maximum displ.: 0.4132994 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -164.3402650 -0.164340E+03 0.643E-02 0.91 0.0 T 2 -164.3402635 0.150551E-05 0.445E-02 0.91 1.0 T 3 -164.3402511 0.123933E-04 0.573E-02 0.91 1.0 T 4 -164.3402663 -0.152691E-04 0.109E-02 0.91 1.0 T 5 -164.3402674 -0.103972E-05 0.289E-03 0.91 3.1 T 6 -164.3402675 -0.955049E-07 0.800E-04 0.91 11.3 T 7 -164.3402675 -0.335240E-08 0.708E-04 0.91 12.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.071 sec * total energy : -161.6559739 Eh change -0.5865427E-04 Eh gradient norm : 0.0021263 Eh/α predicted -0.3092617E-04 ( -47.27%) displ. norm : 0.3581116 α lambda -0.4753859E-04 maximum displ.: 0.2331685 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.7184847 α energy gain -0.8464721E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0016860816392009E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010047 0.010086 0.010152 0.010232 0.010279 0.010351 0.010404 0.010483 0.010558 0.010651 0.010751 Highest eigenvalues 2.011005 2.020638 2.021812 2.028751 2.033283 2.034421 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -164.3403635 -0.164340E+03 0.336E-02 0.91 0.0 T 2 -164.3403631 0.390360E-06 0.241E-02 0.91 1.0 T 3 -164.3403607 0.241366E-05 0.293E-02 0.91 1.0 T 4 -164.3403639 -0.326720E-05 0.645E-03 0.91 1.4 T 5 -164.3403643 -0.383304E-06 0.171E-03 0.91 5.3 T 6 -164.3403644 -0.328563E-07 0.431E-04 0.91 21.0 T 7 -164.3403644 -0.119300E-08 0.417E-04 0.91 21.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -161.6560096 Eh change -0.3572377E-04 Eh gradient norm : 0.0018186 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0427434 α lambda -0.1661903E-04 maximum displ.: 0.0172855 α in ANC's #1, #30, #34, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -164.3417922 -0.164342E+03 0.788E-03 0.91 0.0 T 2 -164.3417922 0.505774E-07 0.612E-03 0.91 1.5 T 3 -164.3417921 0.571565E-07 0.613E-03 0.91 1.5 T 4 -164.3417923 -0.162628E-06 0.175E-03 0.91 5.2 T 5 -164.3417923 -0.194742E-07 0.335E-04 0.91 27.0 T 6 -164.3417923 -0.204454E-08 0.145E-04 0.91 62.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.072 sec * total energy : -161.6560278 Eh change -0.1819673E-04 Eh gradient norm : 0.0006694 Eh/α predicted -0.8423562E-05 ( -53.71%) displ. norm : 0.0890087 α lambda -0.1805031E-04 maximum displ.: 0.0394091 α in ANC's #1, #30, #34, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -164.3422466 -0.164342E+03 0.140E-02 0.91 0.0 T 2 -164.3422463 0.242270E-06 0.113E-02 0.91 1.0 T 3 -164.3422463 0.583461E-07 0.108E-02 0.91 1.0 T 4 -164.3422467 -0.434009E-06 0.373E-03 0.91 2.4 T 5 -164.3422468 -0.693208E-07 0.674E-04 0.91 13.4 T 6 -164.3422468 -0.648572E-08 0.249E-04 0.91 36.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.070 sec * total energy : -161.6560464 Eh change -0.1863042E-04 Eh gradient norm : 0.0010936 Eh/α predicted -0.9058443E-05 ( -51.38%) displ. norm : 0.0955887 α lambda -0.1182390E-04 maximum displ.: 0.0472494 α in ANC's #1, #16, #15, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -164.3420206 -0.164342E+03 0.136E-02 0.91 0.0 T 2 -164.3420206 0.398723E-07 0.918E-03 0.91 1.0 T 3 -164.3420200 0.585556E-06 0.118E-02 0.91 1.0 T 4 -164.3420207 -0.708074E-06 0.244E-03 0.91 3.7 T 5 -164.3420208 -0.478695E-07 0.485E-04 0.91 18.7 T 6 -164.3420208 -0.373129E-08 0.216E-04 0.91 41.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.071 sec * total energy : -161.6560595 Eh change -0.1308261E-04 Eh gradient norm : 0.0010366 Eh/α predicted -0.5936358E-05 ( -54.62%) displ. norm : 0.1282023 α lambda -0.1338584E-04 maximum displ.: 0.0654369 α in ANC's #1, #16, #15, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -164.3417989 -0.164342E+03 0.177E-02 0.91 0.0 T 2 -164.3417988 0.112147E-06 0.126E-02 0.91 1.0 T 3 -164.3417981 0.650161E-06 0.155E-02 0.91 1.0 T 4 -164.3417990 -0.876987E-06 0.381E-03 0.91 2.4 T 5 -164.3417991 -0.917821E-07 0.745E-04 0.91 12.1 T 6 -164.3417991 -0.712075E-08 0.212E-04 0.91 42.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.068 sec * total energy : -161.6560751 Eh change -0.1558367E-04 Eh gradient norm : 0.0008620 Eh/α predicted -0.6743067E-05 ( -56.73%) displ. norm : 0.1833710 α lambda -0.1764641E-04 maximum displ.: 0.0949063 α in ANC's #1, #16, #15, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -164.3414413 -0.164341E+03 0.242E-02 0.91 0.0 T 2 -164.3414412 0.631250E-07 0.161E-02 0.91 1.0 T 3 -164.3414394 0.180374E-05 0.228E-02 0.91 1.0 T 4 -164.3414414 -0.203865E-05 0.225E-03 0.91 4.0 T 5 -164.3414416 -0.170789E-06 0.800E-04 0.91 11.3 T 6 -164.3414416 -0.518398E-08 0.289E-04 0.91 31.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.070 sec * total energy : -161.6560945 Eh change -0.1945416E-04 Eh gradient norm : 0.0008853 Eh/α predicted -0.8961634E-05 ( -53.93%) displ. norm : 0.1772453 α lambda -0.1487769E-04 maximum displ.: 0.0946744 α in ANC's #1, #16, #15, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -164.3415341 -0.164342E+03 0.242E-02 0.90 0.0 T 2 -164.3415335 0.596501E-06 0.204E-02 0.90 1.0 T 3 -164.3415340 -0.519812E-06 0.154E-02 0.91 1.0 T 4 -164.3415346 -0.586746E-06 0.431E-03 0.90 2.1 T 5 -164.3415347 -0.995733E-07 0.873E-04 0.90 10.4 T 6 -164.3415347 -0.757925E-08 0.235E-04 0.91 38.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -161.6561090 Eh change -0.1444708E-04 Eh gradient norm : 0.0009519 Eh/α predicted -0.7544059E-05 ( -47.78%) displ. norm : 0.1289349 α lambda -0.1010309E-04 maximum displ.: 0.0719024 α in ANC's #1, #16, #11, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -164.3420284 -0.164342E+03 0.177E-02 0.91 0.0 T 2 -164.3420273 0.107464E-05 0.201E-02 0.91 1.0 T 3 -164.3420286 -0.129097E-05 0.106E-02 0.91 1.0 T 4 -164.3420288 -0.152780E-06 0.281E-03 0.91 3.2 T 5 -164.3420289 -0.100870E-06 0.798E-04 0.91 11.3 T 6 -164.3420289 -0.415827E-08 0.369E-04 0.91 24.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -161.6561186 Eh change -0.9660751E-05 Eh gradient norm : 0.0007685 Eh/α predicted -0.5091520E-05 ( -47.30%) displ. norm : 0.0975900 α lambda -0.8010038E-05 maximum displ.: 0.0555586 α in ANC's #1, #16, #11, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -164.3423443 -0.164342E+03 0.121E-02 0.91 0.0 T 2 -164.3423439 0.449713E-06 0.133E-02 0.91 1.0 T 3 -164.3423445 -0.612322E-06 0.688E-03 0.91 1.3 T 4 -164.3423445 0.245955E-07 0.546E-03 0.91 1.7 T 5 -164.3423446 -0.123519E-06 0.677E-04 0.91 13.4 T 6 -164.3423446 -0.490942E-08 0.271E-04 0.91 33.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.072 sec * total energy : -161.6561280 Eh change -0.9382015E-05 Eh gradient norm : 0.0006018 Eh/α predicted -0.4022605E-05 ( -57.12%) displ. norm : 0.1404673 α lambda -0.1199883E-04 maximum displ.: 0.0778576 α in ANC's #1, #11, #16, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -164.3425034 -0.164343E+03 0.151E-02 0.91 0.0 T 2 -164.3425030 0.410662E-06 0.156E-02 0.91 1.0 T 3 -164.3425035 -0.494730E-06 0.906E-03 0.91 1.0 T 4 -164.3425035 -0.391833E-07 0.510E-03 0.91 1.8 T 5 -164.3425036 -0.117786E-06 0.442E-04 0.91 20.5 T 6 -164.3425036 -0.293022E-08 0.345E-04 0.91 26.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.069 sec * total energy : -161.6561416 Eh change -0.1357546E-04 Eh gradient norm : 0.0007376 Eh/α predicted -0.6052635E-05 ( -55.41%) displ. norm : 0.1642849 α lambda -0.1147646E-04 maximum displ.: 0.0928491 α in ANC's #1, #11, #16, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -164.3424285 -0.164342E+03 0.163E-02 0.91 0.0 T 2 -164.3424281 0.352445E-06 0.149E-02 0.91 1.0 T 3 -164.3424284 -0.257620E-06 0.118E-02 0.91 1.0 T 4 -164.3424286 -0.226971E-06 0.434E-03 0.91 2.1 T 5 -164.3424287 -0.131713E-06 0.562E-04 0.91 16.1 T 6 -164.3424287 -0.832387E-08 0.280E-04 0.91 32.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.069 sec * total energy : -161.6561541 Eh change -0.1248967E-04 Eh gradient norm : 0.0008055 Eh/α predicted -0.5807915E-05 ( -53.50%) displ. norm : 0.1408755 α lambda -0.8530549E-05 maximum displ.: 0.0826186 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -164.3423650 -0.164342E+03 0.126E-02 0.91 0.0 T 2 -164.3423649 0.847409E-07 0.929E-03 0.91 1.0 T 3 -164.3423646 0.311530E-06 0.108E-02 0.91 1.0 T 4 -164.3423651 -0.506932E-06 0.139E-03 0.91 6.5 T 5 -164.3423651 -0.272392E-07 0.705E-04 0.91 12.8 T 6 -164.3423651 -0.246169E-08 0.168E-04 0.91 54.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.072 sec * total energy : -161.6561642 Eh change -0.1011339E-04 Eh gradient norm : 0.0006648 Eh/α predicted -0.4307476E-05 ( -57.41%) displ. norm : 0.1532640 α lambda -0.9524212E-05 maximum displ.: 0.0923454 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -164.3421732 -0.164342E+03 0.133E-02 0.91 0.0 T 2 -164.3421732 0.256950E-07 0.972E-03 0.91 1.0 T 3 -164.3421731 0.998548E-07 0.944E-03 0.91 1.0 T 4 -164.3421733 -0.267260E-06 0.254E-03 0.91 3.6 T 5 -164.3421734 -0.692372E-07 0.869E-04 0.91 10.4 T 6 -164.3421734 -0.472130E-08 0.205E-04 0.91 44.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -161.6561758 Eh change -0.1163450E-04 Eh gradient norm : 0.0005297 Eh/α predicted -0.4814411E-05 ( -58.62%) displ. norm : 0.1701767 α lambda -0.1040334E-04 maximum displ.: 0.1046100 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -164.3420182 -0.164342E+03 0.151E-02 0.91 0.0 T 2 -164.3420179 0.341381E-06 0.149E-02 0.91 1.0 T 3 -164.3420185 -0.555053E-06 0.906E-03 0.91 1.0 T 4 -164.3420185 -0.715377E-08 0.576E-03 0.91 1.6 T 5 -164.3420186 -0.162106E-06 0.121E-03 0.91 7.5 T 6 -164.3420186 -0.133881E-07 0.318E-04 0.91 28.5 T 7 -164.3420186 -0.236375E-08 0.228E-04 0.91 39.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.069 sec * total energy : -161.6561885 Eh change -0.1269657E-04 Eh gradient norm : 0.0006057 Eh/α predicted -0.5273134E-05 ( -58.47%) displ. norm : 0.1749988 α lambda -0.9837870E-05 maximum displ.: 0.1099325 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -164.3419403 -0.164342E+03 0.145E-02 0.91 0.0 T 2 -164.3419401 0.236768E-06 0.142E-02 0.91 1.0 T 3 -164.3419406 -0.505821E-06 0.837E-03 0.91 1.1 T 4 -164.3419406 0.451724E-07 0.527E-03 0.91 1.7 T 5 -164.3419407 -0.175747E-06 0.123E-03 0.91 7.4 T 6 -164.3419407 -0.129944E-07 0.290E-04 0.91 31.2 T 7 -164.3419407 -0.334447E-08 0.204E-04 0.91 44.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -161.6562005 Eh change -0.1196980E-04 Eh gradient norm : 0.0006455 Eh/α predicted -0.4987999E-05 ( -58.33%) displ. norm : 0.1504234 α lambda -0.8026614E-05 maximum displ.: 0.0962134 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -164.3419952 -0.164342E+03 0.114E-02 0.91 0.0 T 2 -164.3419951 0.105920E-06 0.106E-02 0.91 1.0 T 3 -164.3419953 -0.226081E-06 0.686E-03 0.91 1.3 T 4 -164.3419953 0.134933E-07 0.349E-03 0.91 2.6 T 5 -164.3419954 -0.106766E-06 0.820E-04 0.91 11.0 T 6 -164.3419954 -0.481282E-08 0.246E-04 0.91 36.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -161.6562107 Eh change -0.1017741E-04 Eh gradient norm : 0.0005288 Eh/α predicted -0.4057437E-05 ( -60.13%) displ. norm : 0.1451731 α lambda -0.8334666E-05 maximum displ.: 0.0938580 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -164.3421465 -0.164342E+03 0.103E-02 0.91 0.0 T 2 -164.3421464 0.774617E-08 0.788E-03 0.91 1.1 T 3 -164.3421465 -0.667825E-08 0.720E-03 0.91 1.3 T 4 -164.3421465 -0.683697E-07 0.212E-03 0.91 4.3 T 5 -164.3421466 -0.635758E-07 0.559E-04 0.91 16.2 T 6 -164.3421466 -0.141719E-08 0.213E-04 0.91 42.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -161.6562214 Eh change -0.1076857E-04 Eh gradient norm : 0.0004511 Eh/α predicted -0.4208511E-05 ( -60.92%) displ. norm : 0.1630217 α lambda -0.9868340E-05 maximum displ.: 0.1048366 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -164.3423166 -0.164342E+03 0.120E-02 0.91 0.0 T 2 -164.3423166 0.278142E-07 0.858E-03 0.91 1.1 T 3 -164.3423164 0.228867E-06 0.103E-02 0.91 1.0 T 4 -164.3423167 -0.306877E-06 0.158E-03 0.91 5.7 T 5 -164.3423167 -0.549093E-07 0.517E-04 0.91 17.5 T 6 -164.3423167 -0.116120E-08 0.214E-04 0.91 42.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.070 sec * total energy : -161.6562344 Eh change -0.1298999E-04 Eh gradient norm : 0.0004949 Eh/α predicted -0.4995853E-05 ( -61.54%) displ. norm : 0.2198408 α lambda -0.1326375E-04 maximum displ.: 0.1396555 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -164.3424151 -0.164342E+03 0.175E-02 0.91 0.0 T 2 -164.3424150 0.370310E-07 0.117E-02 0.91 1.0 T 3 -164.3424143 0.760244E-06 0.159E-02 0.91 1.0 T 4 -164.3424152 -0.895995E-06 0.171E-03 0.91 5.3 T 5 -164.3424152 -0.415516E-07 0.564E-04 0.91 16.1 T 6 -164.3424152 -0.268560E-08 0.233E-04 0.91 38.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -161.6562516 Eh change -0.1715806E-04 Eh gradient norm : 0.0006383 Eh/α predicted -0.6779084E-05 ( -60.49%) displ. norm : 0.2684028 α lambda -0.1488420E-04 maximum displ.: 0.1688951 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -164.3425228 -0.164343E+03 0.232E-02 0.92 0.0 T 2 -164.3425227 0.333209E-07 0.148E-02 0.91 1.0 T 3 -164.3425209 0.180205E-05 0.218E-02 0.92 1.0 T 4 -164.3425229 -0.198209E-05 0.171E-03 0.91 5.3 T 5 -164.3425229 -0.319742E-07 0.539E-04 0.91 16.8 T 6 -164.3425229 -0.335328E-08 0.260E-04 0.91 34.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -161.6562695 Eh change -0.1795029E-04 Eh gradient norm : 0.0006676 Eh/α predicted -0.7682528E-05 ( -57.20%) displ. norm : 0.2309623 α lambda -0.1086539E-04 maximum displ.: 0.1451371 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -164.3426202 -0.164343E+03 0.214E-02 0.92 0.0 T 2 -164.3426202 -0.418076E-07 0.130E-02 0.91 1.0 T 3 -164.3426189 0.135963E-05 0.162E-02 0.92 1.0 T 4 -164.3426203 -0.143250E-05 0.162E-03 0.92 5.6 T 5 -164.3426203 -0.349163E-07 0.537E-04 0.91 16.9 T 6 -164.3426203 -0.263316E-08 0.211E-04 0.91 42.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -161.6562828 Eh change -0.1323700E-04 Eh gradient norm : 0.0005307 Eh/α predicted -0.5566373E-05 ( -57.95%) displ. norm : 0.2371906 α lambda -0.1049797E-04 maximum displ.: 0.1489032 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -164.3427119 -0.164343E+03 0.236E-02 0.91 0.0 T 2 -164.3427120 -0.608943E-07 0.142E-02 0.91 1.0 T 3 -164.3427101 0.189340E-05 0.165E-02 0.92 1.0 T 4 -164.3427121 -0.195746E-05 0.230E-03 0.91 3.9 T 5 -164.3427121 -0.793497E-07 0.685E-04 0.91 13.2 T 6 -164.3427121 -0.428597E-08 0.219E-04 0.91 41.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.070 sec * total energy : -161.6562961 Eh change -0.1330310E-04 Eh gradient norm : 0.0003519 Eh/α predicted -0.5383572E-05 ( -59.53%) displ. norm : 0.2858939 α lambda -0.1145793E-04 maximum displ.: 0.1799027 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -164.3425708 -0.164343E+03 0.298E-02 0.91 0.0 T 2 -164.3425710 -0.135892E-06 0.178E-02 0.91 1.0 T 3 -164.3425691 0.184350E-05 0.178E-02 0.91 1.0 T 4 -164.3425711 -0.193507E-05 0.220E-03 0.91 4.1 T 5 -164.3425712 -0.832335E-07 0.877E-04 0.91 10.3 T 6 -164.3425712 -0.520342E-08 0.289E-04 0.91 31.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.068 sec * total energy : -161.6563106 Eh change -0.1451515E-04 Eh gradient norm : 0.0004733 Eh/α predicted -0.5939441E-05 ( -59.08%) displ. norm : 0.2816913 α lambda -0.1044226E-04 maximum displ.: 0.1787272 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -164.3425668 -0.164343E+03 0.307E-02 0.91 0.0 T 2 -164.3425669 -0.906099E-07 0.187E-02 0.91 1.0 T 3 -164.3425648 0.215362E-05 0.221E-02 0.91 1.0 T 4 -164.3425671 -0.228027E-05 0.219E-03 0.91 4.1 T 5 -164.3425671 -0.777707E-07 0.804E-04 0.91 11.3 T 6 -164.3425671 -0.585834E-08 0.279E-04 0.91 32.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -161.6563214 Eh change -0.1083245E-04 Eh gradient norm : 0.0006200 Eh/α predicted -0.5408486E-05 ( -50.07%) displ. norm : 0.1135526 α lambda -0.5146703E-05 maximum displ.: 0.0734824 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -164.3430812 -0.164343E+03 0.134E-02 0.91 0.0 T 2 -164.3430812 0.428804E-08 0.851E-03 0.91 1.1 T 3 -164.3430807 0.455920E-06 0.119E-02 0.91 1.0 T 4 -164.3430812 -0.496399E-06 0.161E-03 0.91 5.6 T 5 -164.3430813 -0.155435E-07 0.255E-04 0.91 35.5 T 6 -164.3430813 -0.120451E-08 0.124E-04 0.91 73.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.071 sec * total energy : -161.6563280 Eh change -0.6523329E-05 Eh gradient norm : 0.0004769 Eh/α predicted -0.2590666E-05 ( -60.29%) displ. norm : 0.1675971 α lambda -0.9143308E-05 maximum displ.: 0.1065920 α in ANC's #1, #2, #22, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -164.3431762 -0.164343E+03 0.202E-02 0.91 0.0 T 2 -164.3431762 0.729534E-07 0.137E-02 0.91 1.0 T 3 -164.3431753 0.862601E-06 0.183E-02 0.91 1.0 T 4 -164.3431763 -0.101630E-05 0.282E-03 0.91 3.2 T 5 -164.3431764 -0.799490E-07 0.415E-04 0.91 21.8 T 6 -164.3431764 -0.616126E-08 0.192E-04 0.91 47.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -161.6563399 Eh change -0.1194418E-04 Eh gradient norm : 0.0003655 Eh/α predicted -0.4630228E-05 ( -61.23%) displ. norm : 0.2784977 α lambda -0.1422013E-04 maximum displ.: 0.1746613 α in ANC's #1, #2, #22, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -164.3428036 -0.164343E+03 0.345E-02 0.91 0.0 T 2 -164.3428033 0.342143E-06 0.244E-02 0.91 1.0 T 3 -164.3428012 0.208743E-05 0.309E-02 0.91 1.0 T 4 -164.3428039 -0.266935E-05 0.530E-03 0.91 1.7 T 5 -164.3428042 -0.310815E-06 0.955E-04 0.91 9.5 T 6 -164.3428042 -0.214498E-07 0.357E-04 0.91 25.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.071 sec * total energy : -161.6563568 Eh change -0.1685904E-04 Eh gradient norm : 0.0004954 Eh/α predicted -0.7357063E-05 ( -56.36%) displ. norm : 0.2740465 α lambda -0.1158929E-04 maximum displ.: 0.1716524 α in ANC's #1, #2, #22, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -164.3426446 -0.164343E+03 0.339E-02 0.91 0.0 T 2 -164.3426441 0.416500E-06 0.248E-02 0.91 1.0 T 3 -164.3426426 0.152026E-05 0.292E-02 0.91 1.0 T 4 -164.3426448 -0.219055E-05 0.582E-03 0.91 1.6 T 5 -164.3426451 -0.331724E-06 0.114E-03 0.91 8.0 T 6 -164.3426452 -0.201801E-07 0.377E-04 0.91 24.0 T 7 -164.3426452 -0.140611E-08 0.381E-04 0.91 23.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -161.6563701 Eh change -0.1331733E-04 Eh gradient norm : 0.0007083 Eh/α predicted -0.5990925E-05 ( -55.01%) displ. norm : 0.2113265 α lambda -0.9090624E-05 maximum displ.: 0.1331201 α in ANC's #1, #2, #22, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -164.3426463 -0.164343E+03 0.246E-02 0.91 0.0 T 2 -164.3426461 0.261015E-06 0.188E-02 0.91 1.0 T 3 -164.3426455 0.547743E-06 0.205E-02 0.91 1.0 T 4 -164.3426465 -0.100139E-05 0.435E-03 0.91 2.1 T 5 -164.3426467 -0.168804E-06 0.112E-03 0.91 8.1 T 6 -164.3426467 -0.109641E-07 0.299E-04 0.91 30.3 T 7 -164.3426467 -0.824741E-09 0.281E-04 0.91 32.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.071 sec * total energy : -161.6563813 Eh change -0.1125956E-04 Eh gradient norm : 0.0006487 Eh/α predicted -0.4636837E-05 ( -58.82%) displ. norm : 0.2000998 α lambda -0.1047673E-04 maximum displ.: 0.1258027 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -164.3429566 -0.164343E+03 0.209E-02 0.91 0.0 T 2 -164.3429564 0.119464E-06 0.159E-02 0.91 1.0 T 3 -164.3429561 0.368631E-06 0.170E-02 0.91 1.0 T 4 -164.3429568 -0.681217E-06 0.402E-03 0.91 2.3 T 5 -164.3429569 -0.113638E-06 0.121E-03 0.91 7.5 T 6 -164.3429569 -0.115035E-07 0.255E-04 0.91 35.5 T 7 -164.3429569 -0.156319E-09 0.250E-04 0.91 36.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.071 sec * total energy : -161.6563941 Eh change -0.1275992E-04 Eh gradient norm : 0.0004971 Eh/α predicted -0.5335877E-05 ( -58.18%) displ. norm : 0.2143991 α lambda -0.1074826E-04 maximum displ.: 0.1370115 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.4043139 α energy gain -0.4202360E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023134579697373E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010051 0.010096 0.010158 0.010241 0.010286 0.010360 0.010425 0.010506 0.010595 0.010677 0.010773 Highest eigenvalues 2.012600 2.022357 2.023771 2.028524 2.033980 2.035451 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -164.3428127 -0.164343E+03 0.195E-02 0.91 0.0 T 2 -164.3428127 -0.503750E-07 0.133E-02 0.91 1.0 T 3 -164.3428121 0.658771E-06 0.169E-02 0.91 1.0 T 4 -164.3428128 -0.783980E-06 0.328E-03 0.91 2.8 T 5 -164.3428129 -0.808825E-07 0.110E-03 0.91 8.3 T 6 -164.3428129 -0.941768E-08 0.206E-04 0.91 44.0 T 7 -164.3428129 0.123038E-09 0.248E-04 0.91 36.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.071 sec * total energy : -161.6564067 Eh change -0.1260195E-04 Eh gradient norm : 0.0003814 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0217365 α lambda -0.1783881E-06 maximum displ.: 0.0088326 α in ANC's #22, #1, #7, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -164.3428911 -0.164343E+03 0.343E-03 0.91 0.0 T 2 -164.3428911 0.399255E-07 0.433E-03 0.91 2.1 T 3 -164.3428911 -0.592788E-07 0.177E-03 0.91 5.1 T 4 -164.3428911 0.843517E-08 0.131E-03 0.91 6.9 T 5 -164.3428911 -0.130339E-07 0.210E-04 0.91 43.2 T 6 -164.3428911 -0.680160E-09 0.726E-05 0.91 124.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.071 sec * total energy : -161.6564104 Eh change -0.3701460E-05 Eh gradient norm : 0.0002533 Eh/α predicted -0.1395567E-05 ( -62.30%) displ. norm : 0.1382922 α lambda -0.1465304E-04 maximum displ.: 0.0551875 α in ANC's #22, #1, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 152 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0418195 Eh -26.2421 kcal/mol total RMSD : 3.1319394 a0 1.6574 Å total power (kW/mol): -0.7223496 (step) -3.6984 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 29.688 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 0.928 sec ( 3.125%) ANC generation ... 0 min, 0.079 sec ( 0.267%) coordinate transformation ... 0 min, 0.016 sec ( 0.052%) single point calculation ... 0 min, 28.490 sec ( 95.966%) optimization log ... 0 min, 0.081 sec ( 0.274%) hessian update ... 0 min, 0.013 sec ( 0.042%) rational function ... 0 min, 0.047 sec ( 0.159%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.99132452449971 -4.58773524763942 1.06566419304891 C -3.91503285705149 -5.71719021260085 0.19723606605588 C -3.31923089970958 -6.88715916455033 1.02260642581631 N -3.77311267879024 -6.87087349199689 2.41692852768668 C -5.17657349180559 -7.27699160713201 2.50298085009333 C -5.81492124251793 -6.60337476232377 3.71258618337722 N -5.40303489219346 -5.21828034884955 3.71774783590807 Mo -3.67572506763497 -4.80100827762472 2.93122302402185 N -2.44926239935307 -5.51065285258917 4.32380340162523 C -1.84199035650582 -6.75237316213171 3.92760315904366 C -2.92046031123741 -7.66253726809693 3.30529097004260 H -1.36287324505047 -7.28197973515981 4.75909077419442 H -1.05727308921404 -6.56969149337866 3.17276438545095 H -3.54386702494543 -8.03742221132571 4.12008782692107 H -2.47133441139646 -8.51700454020746 2.78163712368092 H -6.90392210968289 -6.71690880187909 3.64038149981358 H -5.49386769637941 -7.10709771440788 4.64174251790442 H -5.68363102900908 -6.89854583856396 1.61377626042185 H -5.27504107119090 -8.37118191254201 2.53640876022959 H -3.26138311649324 -5.55086582171161 -0.67713209726410 H -4.90988396424147 -5.99751307359935 -0.20337198458646 H -2.23153216542256 -6.77460344146682 1.03450344832365 H -3.56231976579315 -7.84782774413815 0.54372253095385 C -3.15902413196996 -2.81517042394756 -0.51817029021740 C -4.01870032601343 -3.21267594207508 0.69246936581201 C -3.54406970406237 -2.51542183864448 2.00715427840019 C -2.05216181528452 -2.46585078889396 2.09391615036324 C -1.36342292562504 -3.67753320025052 2.15951974282293 C 0.01538640470827 -3.69841447028197 2.18992081925021 C 0.74615576778925 -2.50812008468412 2.18112758386680 C 2.24994243113094 -2.55181058855160 2.22468206065090 C 2.76495396178311 -3.13981158556276 3.51562858346255 C 2.25851965017256 -2.70694519246898 4.73542169612829 C 2.73955064166409 -3.22723261162459 5.92317904797220 C 3.73800977661491 -4.18617635333205 5.90958686349744 C 4.24957594959886 -4.62278025464294 4.70063018237630 C 3.76371609916539 -4.10469588690162 3.51249477478458 C 0.05732546821000 -1.30702228581504 2.14530255644697 C -1.33032393158016 -1.28069980533695 2.09005370089097 C -6.99201363833375 -4.68846444543427 5.56563130576323 C -6.38245601400323 -4.29707090606071 4.21276933718093 C -7.49760222503486 -4.04359919198427 3.15585325099174 C -8.37450008890127 -2.89278685653299 3.53157875582731 C -9.65505150874762 -3.09436998527357 4.03510909986655 C -10.44599665231311 -2.02758629499976 4.41686022208621 C -9.97845596003038 -0.72288716972584 4.31279599044692 C -10.84903790503622 0.42950065193587 4.74336733100874 C -11.34987107597038 0.24608138451582 6.15215285374134 C -12.70660468162213 0.27017076459516 6.44505622855130 C -13.15257778280882 0.09342228912299 7.74431156038533 C -12.24459364018258 -0.11301961364813 8.76809379034211 C -10.88833856043888 -0.14073103421155 8.48566845441939 C -10.44550718229567 0.03867722553908 7.18815806168421 C -8.70110545639755 -0.51770473269701 3.80864138149622 C -7.91302172947426 -1.58598408425030 3.42140920007256 C -2.88719000066846 -6.11113434784894 6.69569983142224 C -2.34935686783445 -5.08903793004801 5.68255448380307 C -0.92151997318723 -4.57641273587145 6.08197712924744 C 0.10942858421298 -5.63109008022248 6.32573919749633 C 0.23130090779177 -6.24421114725981 7.56878623010873 C 1.18678214261529 -7.21864386381028 7.79310758855629 C 2.05460221906868 -7.60953243477445 6.78308581462915 C 3.13029461839359 -8.63777945940599 7.02553377016969 C 4.47021715938898 -7.95366349917035 7.11033593595236 C 5.39266566466408 -8.04750929367632 6.07728530263586 C 6.61015254788033 -7.39217693504360 6.15513070476577 C 6.91997165305862 -6.63046143776644 7.26837362749928 C 6.00526205500744 -6.52935528517328 8.30405808230183 C 4.79015751137074 -7.18490802036088 8.22350216299667 C 1.94567479872409 -6.98944782599581 5.54421977501701 C 0.99318832520275 -6.01573667758695 5.32296305527186 H -3.59719563569700 -3.21401998343429 -1.43148493249064 H -2.14376669669087 -3.19596904489782 -0.41871116146031 H -3.11725752479018 -1.73143181527779 -0.60007792672571 H -5.05851978205127 -2.88010139552309 0.47710555428059 H -3.96159831246549 -1.50445823586892 2.06901358166878 H -4.02188660251408 -3.08658962223607 2.93011682630189 H -1.94411613777590 -4.61880637233248 2.15860872256913 H 0.54847107550571 -4.63949004348523 2.22586341889407 H 2.64528168585646 -1.53757777217817 2.11589018833521 H 2.62237707495272 -3.14643610844000 1.38608258903343 H 1.47765212904534 -1.95940168335961 4.75019103152588 H 2.33257795083208 -2.88489191871308 6.86369019443442 H 4.11249564807529 -4.60014463315504 6.83392958944293 H 5.02676896501637 -5.37309400860546 4.68768380416735 H 4.16798935161157 -4.45299843220244 2.57131993855388 H 0.60564144977083 -0.37511908214157 2.15367454892206 H -1.84758780358892 -0.33144381801591 2.06051314785347 H -6.19405300083728 -4.89617524192807 6.27508981629149 H -7.59689602813868 -3.86926126142923 5.94760974316921 H -7.62335827128425 -5.56956597918683 5.48122298308101 H -5.85833648237436 -3.34298608741136 4.35788083180169 H -6.98700713257865 -3.84121773405354 2.20950927773590 H -8.09894688798695 -4.94649082403135 3.03917921004781 H -10.03810564690652 -4.10117639453711 4.12881814841627 H -11.43840045892738 -2.20607816887103 4.80758667836243 H -10.27600082287270 1.35887937383101 4.68101717618191 H -11.70119420393029 0.51593842457671 4.06313559873199 H -13.42329395839662 0.42777934292910 5.65044194284245 H -14.21226338035819 0.11490623812558 7.95653611565320 H -12.59124799238500 -0.25317025004611 9.78186286621979 H -10.17407926862706 -0.30284751338989 9.28055753944359 H -9.38719988607555 0.01159552636743 6.96931713887193 H -8.31810105202044 0.48990430529213 3.71630054179839 H -6.92196116867446 -1.40668704484225 3.02795208812041 H -3.88884026506311 -6.41027062131496 6.39218844660581 H -2.25479407372780 -6.99421080630256 6.74950054428563 H -2.94197186640061 -5.66400630189952 7.68553862596364 H -2.99797495492101 -4.19920833177964 5.74057536537567 H -0.58789923540641 -3.91862250301892 5.27461968965698 H -1.04128067045551 -3.97781126129881 6.98795991323469 H -0.42301041573729 -5.94765996230662 8.37647598484491 H 1.25796291527510 -7.67902277864282 8.76961550909277 H 3.13924903816224 -9.36293951562837 6.20884642169636 H 2.92821485245801 -9.16759235370081 7.95907722444146 H 5.16023582593813 -8.64240015239938 5.20453841097573 H 7.31969038838159 -7.47698574225978 5.34373288558973 H 7.86927088940182 -6.11824863307311 7.33007615116819 H 6.24044139143313 -5.93598575523573 9.17656400414810 H 4.07715008870814 -7.09894456901074 9.03143246355478 H 2.62432736898446 -7.26509935596730 4.74948845804054 H 0.93761637978012 -5.52947708686130 4.36087677377965 Bond Distances (Angstroems) --------------------------- N1-C2=1.4268 N1-Mo8=1.9040 N1-C25=1.4251 C2-N1=1.4268 C2-C3=1.5508 C2-H20=1.1043 C2-H21=1.1085 C3-C2=1.5508 C3-N4=1.4664 C3-Mo8=2.8499 C3-H22=1.0936 C3-H23=1.1006 N4-C3=1.4664 N4-C5=1.4636 N4-Mo8=2.1350 N4-C11=1.4639 C5-N4=1.4636 C5-C6=1.5246 C5-H18=1.0913 C5-H19=1.0991 C6-C5=1.5246 C6-N7=1.4450 C6-H16=1.0973 C6-H17=1.1046 N7-C6=1.4450 N7-Mo8=1.9433 N7-C41=1.4328 Mo8-N1=1.9040 Mo8-C3=2.8499 Mo8-N4=2.1350 Mo8-N7=1.9433 Mo8-N9=1.9867 Mo8-C10=2.8571 Mo8-C25=2.7663 Mo8-C26=2.4688 Mo8-C28=2.6841 Mo8-H77=1.7490 Mo8-H78=1.9049 N9-Mo8=1.9867 N9-C10=1.4379 N9-C57=1.4262 C10-Mo8=2.8571 C10-N9=1.4379 C10-C11=1.5423 C10-H12=1.0961 C10-H13=1.1041 C11-N4=1.4639 C11-C10=1.5423 C11-H14=1.0923 C11-H15=1.0982 H12-C10=1.0961 H13-C10=1.1041 H14-C11=1.0923 H15-C11=1.0982 H16-C6=1.0973 H17-C6=1.1046 H18-C5=1.0913 H19-C5=1.0991 H20-C2=1.1043 H21-C2=1.1085 H22-C3=1.0936 H23-C3=1.1006 C24-C25=1.5371 C24-H72=1.0887 C24-H73=1.0889 C24-H74=1.0876 C25-N1=1.4251 C25-Mo8=2.7663 C25-C24=1.5371 C25-C26=1.5620 C25-H75=1.1127 C26-Mo8=2.4688 C26-C25=1.5620 C26-C27=1.4953 C26-H76=1.0955 C26-H77=1.1859 C27-C26=1.4953 C27-C28=1.3953 C27-C39=1.3877 C28-Mo8=2.6841 C28-C27=1.3953 C28-C29=1.3793 C28-H78=1.1060 C29-C28=1.3793 C29-C30=1.3967 C29-H79=1.0822 C30-C29=1.3967 C30-C31=1.5051 C30-C38=1.3851 C31-C30=1.5051 C31-C32=1.5091 C31-H80=1.0940 C31-H81=1.0934 C32-C31=1.5091 C32-C33=1.3899 C32-C37=1.3887 C33-C32=1.3899 C33-C34=1.3831 C33-H82=1.0811 C34-C33=1.3831 C34-C35=1.3844 C34-H83=1.0805 C35-C34=1.3844 C35-C36=1.3834 C35-H84=1.0798 C36-C35=1.3834 C36-C37=1.3842 C36-H85=1.0804 C37-C32=1.3887 C37-C36=1.3842 C37-H86=1.0819 C38-C30=1.3851 C38-C39=1.3890 C38-H87=1.0813 C39-C27=1.3877 C39-C38=1.3890 C39-H88=1.0814 C40-C41=1.5346 C40-H89=1.0878 C40-H90=1.0876 C40-H91=1.0872 C41-N7=1.4328 C41-C40=1.5346 C41-C42=1.5572 C41-H92=1.0982 C42-C41=1.5572 C42-C43=1.4948 C42-H93=1.0942 C42-H94=1.0911 C43-C42=1.4948 C43-C44=1.3907 C43-C55=1.3903 C44-C43=1.3907 C44-C45=1.3818 C44-H95=1.0813 C45-C44=1.3818 C45-C46=1.3898 C45-H96=1.0814 C46-C45=1.3898 C46-C47=1.5071 C46-C54=1.3885 C47-C46=1.5071 C47-C48=1.5064 C47-H97=1.0936 C47-H98=1.0938 C48-C47=1.5064 C48-C49=1.3882 C48-C53=1.3908 C49-C48=1.3882 C49-C50=1.3850 C49-H99=1.0816 C50-C49=1.3850 C50-C51=1.3839 C50-H100=1.0809 C51-C50=1.3839 C51-C52=1.3856 C51-H101=1.0805 C52-C51=1.3856 C52-C53=1.3827 C52-H102=1.0809 C53-C48=1.3908 C53-C52=1.3827 C53-H103=1.0810 C54-C46=1.3885 C54-C55=1.3828 C54-H104=1.0819 C55-C43=1.3903 C55-C54=1.3828 C55-H105=1.0813 C56-C57=1.5364 C56-H106=1.0885 C56-H107=1.0875 C56-H108=1.0875 C57-N9=1.4262 C57-C56=1.5364 C57-C58=1.5688 C57-H109=1.1027 C58-C57=1.5688 C58-C59=1.4949 C58-H110=1.0935 C58-H111=1.0925 C59-C58=1.4949 C59-C60=1.3914 C59-C71=1.3909 C60-C59=1.3914 C60-C61=1.3830 C60-H112=1.0809 C61-C60=1.3830 C61-C62=1.3878 C61-H113=1.0819 C62-C61=1.3878 C62-C63=1.5077 C62-C70=1.3897 C63-C62=1.5077 C63-C64=1.5069 C63-H114=1.0922 C63-H115=1.0923 C64-C63=1.5069 C64-C65=1.3881 C64-C69=1.3901 C65-C64=1.3881 C65-C66=1.3848 C65-H116=1.0815 C66-C65=1.3848 C66-C67=1.3840 C66-H117=1.0812 C67-C66=1.3840 C67-C68=1.3855 C67-H118=1.0804 C68-C67=1.3855 C68-C69=1.3830 C68-H119=1.0810 C69-C64=1.3901 C69-C68=1.3830 C69-H120=1.0810 C70-C62=1.3897 C70-C71=1.3800 C70-H121=1.0808 C71-C59=1.3909 C71-C70=1.3800 C71-H122=1.0794 H72-C24=1.0887 H73-C24=1.0889 H74-C24=1.0876 H75-C25=1.1127 H76-C26=1.0955 H77-Mo8=1.7490 H77-C26=1.1859 H78-Mo8=1.9049 H78-C28=1.1060 H79-C29=1.0822 H80-C31=1.0940 H81-C31=1.0934 H82-C33=1.0811 H83-C34=1.0805 H84-C35=1.0798 H85-C36=1.0804 H86-C37=1.0819 H87-C38=1.0813 H88-C39=1.0814 H89-C40=1.0878 H90-C40=1.0876 H91-C40=1.0872 H92-C41=1.0982 H93-C42=1.0942 H94-C42=1.0911 H95-C44=1.0813 H96-C45=1.0814 H97-C47=1.0936 H98-C47=1.0938 H99-C49=1.0816 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0809 H103-C53=1.0810 H104-C54=1.0819 H105-C55=1.0813 H106-C56=1.0885 H107-C56=1.0875 H108-C56=1.0875 H109-C57=1.1027 H110-C58=1.0935 H111-C58=1.0925 H112-C60=1.0809 H113-C61=1.0819 H114-C63=1.0922 H115-C63=1.0923 H116-C65=1.0815 H117-C66=1.0812 H118-C67=1.0804 H119-C68=1.0810 H120-C69=1.0810 H121-C70=1.0808 H122-C71=1.0794 C H Rav=1.0908 sigma=0.0148 Rmin=1.0794 Rmax=1.1859 63 C C Rav=1.4327 sigma=0.0664 Rmin=1.3793 Rmax=1.5688 54 N C Rav=1.4431 sigma=0.0164 Rmin=1.4251 Rmax=1.4664 9 Mo H Rav=1.8270 sigma=0.0779 Rmin=1.7490 Rmax=1.9049 2 Mo C Rav=2.7253 sigma=0.1429 Rmin=2.4688 Rmax=2.8571 5 Mo N Rav=1.9923 sigma=0.0875 Rmin=1.9040 Rmax=2.1350 4 selected bond angles (degree) -------------------- Mo8-N1-C2=119.92 C25-N1-C2=127.26 C25-N1-Mo8=111.58 C3-C2-N1=107.09 H20-C2-N1=113.23 H20-C2-C3=107.92 H21-C2-N1=111.85 H21-C2-C3=110.26 H21-C2-H20=106.45 N4-C3-C2=112.26 Mo8-C3-C2= 75.89 Mo8-C3-N4= 46.87 H22-C3-C2=108.08 H22-C3-N4=107.24 H22-C3-Mo8= 92.40 H23-C3-C2=110.00 H23-C3-N4=110.80 H23-C3-Mo8=154.52 H23-C3-H22=108.32 C5-N4-C3=110.46 Mo8-N4-C3=103.04 Mo8-N4-C5=107.37 C11-N4-C3=113.00 C11-N4-C5=111.89 C11-N4-Mo8=110.58 C6-C5-N4=109.00 H18-C5-N4=107.54 H18-C5-C6=107.38 H19-C5-N4=111.34 H19-C5-C6=112.22 H19-C5-H18=109.17 N7-C6-C5=107.88 H16-C6-C5=108.52 H16-C6-N7=112.48 H17-C6-C5=110.13 H17-C6-N7=110.56 H17-C6-H16=107.26 Mo8-N7-C6=117.24 C41-N7-C6=115.00 C41-N7-Mo8=127.54 C3-Mo8-N1= 56.40 N4-Mo8-N1= 82.24 N4-Mo8-C3= 30.08 N7-Mo8-N1=105.86 N7-Mo8-C3=103.01 N7-Mo8-N4= 81.30 N9-Mo8-N1=146.01 N9-Mo8-C3= 97.51 N9-Mo8-N4= 81.41 N9-Mo8-N7=100.85 C10-Mo8-N1=121.64 C10-Mo8-C3= 69.72 C10-Mo8-N4= 56.71 C10-Mo8-N7=106.42 C10-Mo8-N9= 27.80 C25-Mo8-N1= 28.62 C25-Mo8-C3= 83.90 C25-Mo8-N4=110.86 C25-Mo8-N7=109.92 C25-Mo8-N9=148.09 C25-Mo8-C10=138.93 C26-Mo8-N1= 62.51 C26-Mo8-C3=114.86 C26-Mo8-N4=144.08 C26-Mo8-N7=113.43 C26-Mo8-N9=124.06 C26-Mo8-C10=136.77 C26-Mo8-C25= 34.12 C28-Mo8-N1= 79.29 C28-Mo8-C3= 90.35 C28-Mo8-N4=112.08 C28-Mo8-N7=166.40 C28-Mo8-N9= 79.58 C28-Mo8-C10= 80.40 C28-Mo8-C25= 68.52 C28-Mo8-C26= 57.24 H77-Mo8-N1= 81.77 H77-Mo8-C3=137.89 H77-Mo8-N4=160.24 H77-Mo8-N7= 91.99 H77-Mo8-N9=118.21 H77-Mo8-C10=142.82 H77-Mo8-C25= 53.99 H77-Mo8-C26= 26.21 H77-Mo8-C28= 76.12 H78-Mo8-N1= 75.08 H78-Mo8-C3= 71.62 H78-Mo8-N4= 92.09 H78-Mo8-N7=173.08 H78-Mo8-N9= 75.95 H78-Mo8-C10= 67.87 H78-Mo8-C25= 74.31 H78-Mo8-C26= 73.21 H78-Mo8-C28= 19.99 H78-Mo8-H77= 94.93 C10-N9-Mo8=112.09 C57-N9-Mo8=127.26 C57-N9-C10=119.22 N9-C10-Mo8= 40.11 C11-C10-Mo8= 79.25 C11-C10-N9=108.99 H12-C10-Mo8=151.06 H12-C10-N9=113.13 H12-C10-C11=109.06 H13-C10-Mo8= 96.01 H13-C10-N9=110.22 H13-C10-C11=108.59 H13-C10-H12=106.73 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=350.14 C3-C2-N1-C25=156.34 H20-C2-N1-Mo8=231.31 H20-C2-N1-C25= 37.52 H21-C2-N1-Mo8=111.04 H21-C2-N1-C25=277.25 N4-C3-C2-N1= 36.04 N4-C3-C2-H20=158.24 N4-C3-C2-H21=274.13 Mo8-C3-C2-N1= 5.87 Mo8-C3-C2-H20=128.08 Mo8-C3-C2-H21=243.96 H22-C3-C2-N1=277.98 H22-C3-C2-H20= 40.18 H22-C3-C2-H21=156.07 H23-C3-C2-N1=159.90 H23-C3-C2-H20=282.11 H23-C3-C2-H21= 38.00 C5-N4-C3-C2= 72.54 C5-N4-C3-Mo8=114.43 C5-N4-C3-H22=191.09 C5-N4-C3-H23=309.12 Mo8-N4-C3-C2=318.11 Mo8-N4-C3-H22= 76.66 Mo8-N4-C3-H23=194.68 C11-N4-C3-C2=198.74 C11-N4-C3-Mo8=240.64 C11-N4-C3-H22=317.30 C11-N4-C3-H23= 75.32 C6-C5-N4-C3=208.96 C6-C5-N4-Mo8=320.63 C6-C5-N4-C11= 82.14 H18-C5-N4-C3=325.08 H18-C5-N4-Mo8= 76.74 H18-C5-N4-C11=198.25 H19-C5-N4-C3= 84.63 H19-C5-N4-Mo8=196.30 H19-C5-N4-C11=317.81 N7-C6-C5-N4= 44.75 N7-C6-C5-H18=288.54 N7-C6-C5-H19=168.57 H16-C6-C5-N4=166.87 H16-C6-C5-H18= 50.65 H16-C6-C5-H19=290.68 H17-C6-C5-N4=284.00 H17-C6-C5-H18=167.78 H17-C6-C5-H19= 47.81 Mo8-N7-C6-C5=330.84 Mo8-N7-C6-H16=211.20 Mo8-N7-C6-H17= 91.32 C41-N7-C6-C5=145.95 C41-N7-C6-H16= 26.30 C41-N7-C6-H17=266.43 C3-Mo8-N1-C2= 6.14 C3-Mo8-N1-C25=197.92 N4-Mo8-N1-C2=349.47 N4-Mo8-N1-C25=181.25 N7-Mo8-N1-C2=270.85 N7-Mo8-N1-C25=102.63 N9-Mo8-N1-C2= 51.34 N9-Mo8-N1-C25=243.12 C10-Mo8-N1-C2= 32.20 C10-Mo8-N1-C25=223.98 C25-Mo8-N1-C2=168.22 C26-Mo8-N1-C2=162.30 C26-Mo8-N1-C25=354.08 C28-Mo8-N1-C2=103.79 C28-Mo8-N1-C25=295.56 H77-Mo8-N1-C2=181.11 H77-Mo8-N1-C25= 12.89 H78-Mo8-N1-C2= 83.74 H78-Mo8-N1-C25=275.51 N1-Mo8-N4-C3= 28.46 N1-Mo8-N4-C5=271.81 N1-Mo8-N4-C11=149.49 C3-Mo8-N4-C5=243.35 C3-Mo8-N4-C11=121.03 N7-Mo8-N4-C3=135.91 N7-Mo8-N4-C5= 19.26 N7-Mo8-N4-C11=256.94 N9-Mo8-N4-C3=238.37 N9-Mo8-N4-C5=121.72 N9-Mo8-N4-C11=359.40 C10-Mo8-N4-C3=252.18 C10-Mo8-N4-C5=135.53 C10-Mo8-N4-C11= 13.20 C25-Mo8-N4-C3= 27.82 C25-Mo8-N4-C5=271.18 C25-Mo8-N4-C11=148.85 C26-Mo8-N4-C3= 17.58 C26-Mo8-N4-C5=260.93 C26-Mo8-N4-C11=138.61 C28-Mo8-N4-C3=313.39 C28-Mo8-N4-C5=196.74 C28-Mo8-N4-C11= 74.42 H77-Mo8-N4-C3= 64.68 H77-Mo8-N4-C5=308.03 H77-Mo8-N4-C11=185.70 H78-Mo8-N4-C3=313.83 H78-Mo8-N4-C5=197.18 H78-Mo8-N4-C11= 74.85 N1-Mo8-N7-C6= 85.41 N1-Mo8-N7-C41=271.00 C3-Mo8-N7-C6= 27.07 C3-Mo8-N7-C41=212.66 N4-Mo8-N7-C6= 6.09 N4-Mo8-N7-C41=191.69 N9-Mo8-N7-C6=286.64 N9-Mo8-N7-C41=112.24 C10-Mo8-N7-C6=314.70 C10-Mo8-N7-C41=140.29 C25-Mo8-N7-C6=115.22 C25-Mo8-N7-C41=300.82 C26-Mo8-N7-C6=151.84 C26-Mo8-N7-C41=337.43 C28-Mo8-N7-C6=196.08 C28-Mo8-N7-C41= 21.68 H77-Mo8-N7-C6=167.41 H77-Mo8-N7-C41=353.01 H78-Mo8-N7-C6=348.55 H78-Mo8-N7-C41=174.14 C10-N9-Mo8-N1=323.23 C10-N9-Mo8-C3=359.82 C10-N9-Mo8-N4= 25.33 C10-N9-Mo8-N7=104.68 C10-N9-Mo8-C25=269.30 C10-N9-Mo8-C26=232.89 C10-N9-Mo8-C28=270.86 C10-N9-Mo8-H77=202.91 C10-N9-Mo8-H78=290.98 C57-N9-Mo8-N1=157.13 C57-N9-Mo8-C3=193.72 C57-N9-Mo8-N4=219.22 C57-N9-Mo8-N7=298.58 C57-N9-Mo8-C10=193.89 C57-N9-Mo8-C25=103.19 C57-N9-Mo8-C26= 66.78 C57-N9-Mo8-C28=104.75 C57-N9-Mo8-H77= 36.80 C57-N9-Mo8-H78=124.87 Mo8-C10-N9-C57=167.35 C11-C10-N9-Mo8=315.61 C11-C10-N9-C57=122.96 H12-C10-N9-Mo8=194.10 H12-C10-N9-C57= 1.45 H13-C10-N9-Mo8= 74.69 H13-C10-N9-C57=242.04 CMA Distance (Angstroems) --------------------------- R(CMA): 3.6987 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 305 : : # atomic orbitals 304 : : # shells 182 : : # electrons 305 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -164.3428911 -0.164343E+03 0.622E-05 0.91 0.0 T 2 -164.3428911 0.743796E-10 0.127E-04 0.91 71.2 T 3 -164.3428911 -0.102659E-09 0.185E-05 0.91 488.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6614060 -17.9978 ... ... ... ... 147 2.0000 -0.3749247 -10.2022 148 2.0000 -0.3662316 -9.9657 149 2.0000 -0.3403841 -9.2623 150 2.0000 -0.3171823 -8.6310 151 2.0000 -0.3074188 -8.3653 152 2.0000 -0.2790310 -7.5928 153 1.0000 -0.2567799 -6.9873 (HOMO) 154 -0.2233728 -6.0783 (LUMO) 155 -0.2218399 -6.0366 156 -0.2200777 -5.9886 157 -0.2199718 -5.9857 158 -0.2185289 -5.9465 ... ... ... 304 2.2093069 60.1183 ------------------------------------------------------------- HL-Gap 0.0334071 Eh 0.9091 eV Fermi-level -0.2540476 Eh -6.9130 eV SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.003 sec ( 2.084%) Dispersion ... 0 min, 0.002 sec ( 1.881%) classical contributions ... 0 min, 0.000 sec ( 0.230%) integral evaluation ... 0 min, 0.011 sec ( 8.765%) iterations ... 0 min, 0.039 sec ( 30.377%) molecular gradient ... 0 min, 0.072 sec ( 55.624%) printout ... 0 min, 0.001 sec ( 1.018%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.656410400871 Eh :: :: total w/o Gsasa/hb -161.604255101055 Eh :: :: gradient norm 0.000253432465 Eh/a0 :: :: HOMO-LUMO gap 0.909053932282 eV :: ::.................................................:: :: SCC energy -164.342891124865 Eh :: :: -> isotropic ES 0.046790700546 Eh :: :: -> anisotropic ES 0.030948512197 Eh :: :: -> anisotropic XC 0.100594662791 Eh :: :: -> dispersion -0.174980624530 Eh :: :: -> Gsolv -0.053575673395 Eh :: :: -> Gelec -0.001420373579 Eh :: :: -> Gsasa -0.056679179688 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.679642605023 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000029 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00025 estimated CPU time 54.67 min estimated wall time 6.83 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -0.84 4.96 6.71 11.57 14.40 18.18 eigval : 21.06 22.69 28.79 30.82 32.20 34.14 eigval : 43.65 44.41 46.53 47.16 51.57 60.64 eigval : 66.77 75.89 77.86 84.92 90.01 101.93 eigval : 111.87 126.39 137.78 142.64 154.17 159.41 eigval : 164.78 170.29 174.56 178.09 193.76 200.62 eigval : 212.71 223.59 226.15 229.98 235.07 242.41 eigval : 243.91 249.99 258.89 267.43 273.43 289.36 eigval : 293.90 306.78 310.52 319.77 330.36 333.14 eigval : 337.16 350.35 350.60 356.04 367.05 371.05 eigval : 371.33 373.00 374.98 377.19 383.67 385.14 eigval : 396.89 398.35 403.76 413.60 422.76 424.27 eigval : 434.83 444.40 447.79 449.10 461.23 492.15 eigval : 493.15 498.90 506.20 526.18 529.44 544.05 eigval : 568.56 571.08 574.68 576.78 581.96 583.69 eigval : 590.81 591.30 591.51 607.91 612.23 612.65 eigval : 630.96 640.96 647.05 657.93 661.45 665.11 eigval : 678.73 691.44 700.21 737.45 738.54 741.28 eigval : 760.13 765.85 779.92 793.07 801.38 807.70 eigval : 812.49 823.69 832.86 835.57 835.88 838.81 eigval : 852.11 853.77 867.01 872.68 874.05 874.85 eigval : 876.41 878.25 878.40 879.44 881.10 883.58 eigval : 896.64 898.13 898.19 898.74 908.04 910.33 eigval : 911.65 915.72 916.92 920.43 927.93 928.52 eigval : 928.67 929.50 930.02 930.92 931.02 931.58 eigval : 934.39 934.96 936.19 945.64 959.17 964.02 eigval : 968.07 979.14 986.64 987.06 987.17 989.82 eigval : 1014.03 1015.50 1019.44 1022.10 1025.05 1033.00 eigval : 1044.36 1053.08 1054.74 1058.68 1065.85 1070.62 eigval : 1080.43 1084.87 1085.88 1086.68 1089.20 1090.15 eigval : 1093.38 1111.14 1117.93 1118.15 1119.98 1120.83 eigval : 1126.62 1135.27 1136.54 1140.53 1146.24 1149.14 eigval : 1154.24 1157.68 1175.11 1180.79 1181.31 1182.66 eigval : 1187.63 1194.33 1199.01 1199.12 1199.25 1200.65 eigval : 1201.61 1201.94 1203.05 1208.05 1210.82 1212.13 eigval : 1221.53 1223.11 1224.59 1226.61 1228.05 1229.46 eigval : 1234.91 1241.42 1244.42 1247.08 1255.17 1256.24 eigval : 1257.27 1268.50 1270.35 1275.65 1276.40 1276.99 eigval : 1288.56 1291.82 1292.99 1297.69 1300.00 1300.63 eigval : 1306.47 1306.88 1310.34 1311.45 1314.11 1316.68 eigval : 1318.68 1324.22 1324.51 1324.59 1325.61 1327.80 eigval : 1330.80 1332.03 1335.36 1337.26 1340.30 1344.79 eigval : 1383.80 1390.46 1393.53 1406.57 1418.68 1420.24 eigval : 1439.41 1440.42 1441.38 1445.09 1452.04 1459.56 eigval : 1460.33 1465.64 1468.86 1472.07 1472.47 1480.08 eigval : 1480.41 1480.62 1480.85 1483.73 1486.18 1489.75 eigval : 1494.26 1497.86 1498.17 1500.59 1501.14 1503.90 eigval : 1504.40 1507.37 1554.53 1562.16 1578.66 1580.73 eigval : 1587.21 1590.91 1591.65 1592.42 1602.40 1603.24 eigval : 1604.71 1608.56 1610.24 1826.78 2685.22 2690.99 eigval : 2730.64 2779.76 2785.01 2815.99 2822.60 2860.51 eigval : 2870.96 2873.71 2883.20 2891.55 2916.57 2922.92 eigval : 2942.75 2947.36 2948.34 2949.97 2955.70 2961.67 eigval : 2961.95 2962.12 2967.78 2968.33 2975.75 2978.07 eigval : 2980.23 3016.66 3018.61 3021.08 3021.90 3027.01 eigval : 3028.92 3030.56 3030.91 3034.81 3053.08 3054.01 eigval : 3054.03 3056.02 3058.16 3059.01 3059.25 3059.30 eigval : 3063.54 3063.88 3066.83 3067.08 3069.13 3069.47 eigval : 3069.67 3070.89 3072.46 3073.51 3074.00 3074.86 eigval : 3075.86 3078.44 3085.35 3085.37 3092.45 3093.34 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6614060 -17.9978 ... ... ... ... 141 2.0000 -0.3921010 -10.6696 142 2.0000 -0.3917235 -10.6593 143 2.0000 -0.3894750 -10.5982 144 2.0000 -0.3843830 -10.4596 145 2.0000 -0.3798281 -10.3356 146 2.0000 -0.3792922 -10.3211 147 2.0000 -0.3749247 -10.2022 148 2.0000 -0.3662317 -9.9657 149 2.0000 -0.3403841 -9.2623 150 2.0000 -0.3171823 -8.6310 151 2.0000 -0.3074188 -8.3653 152 2.0000 -0.2790311 -7.5928 153 1.0000 -0.2567800 -6.9873 (HOMO) 154 -0.2233727 -6.0783 (LUMO) 155 -0.2218400 -6.0366 156 -0.2200778 -5.9886 157 -0.2199718 -5.9857 158 -0.2185289 -5.9465 159 -0.2180001 -5.9321 160 -0.2173070 -5.9132 161 -0.2149613 -5.8494 162 -0.2127542 -5.7893 163 -0.2106472 -5.7320 164 -0.2091649 -5.6917 ... ... ... 304 2.2093071 60.1183 ------------------------------------------------------------- HL-Gap 0.0334072 Eh 0.9091 eV Fermi-level -0.2540477 Eh -6.9130 eV # Z covCN q C6AA α(0) 1 7 N 2.698 -0.274 27.089 7.730 2 6 C 3.884 0.044 19.795 6.325 3 6 C 3.957 0.006 20.416 6.420 4 7 N 3.559 -0.036 21.930 6.955 5 6 C 3.889 -0.001 20.545 6.444 6 6 C 3.890 0.030 20.021 6.361 7 7 N 2.679 -0.240 26.257 7.610 8 42 Mo 7.655 -0.088 404.525 41.367 9 7 N 2.675 -0.275 27.104 7.732 10 6 C 3.928 0.040 19.845 6.331 11 6 C 3.839 -0.003 20.611 6.459 12 1 H 0.924 0.019 2.753 2.595 13 1 H 0.923 0.013 2.849 2.640 14 1 H 0.924 0.062 2.176 2.307 15 1 H 0.923 0.031 2.576 2.510 16 1 H 0.924 0.023 2.686 2.563 17 1 H 0.923 0.022 2.704 2.572 18 1 H 0.924 0.068 2.107 2.270 19 1 H 0.923 0.031 2.568 2.506 20 1 H 0.923 0.012 2.851 2.641 21 1 H 0.922 0.009 2.910 2.668 22 1 H 0.924 0.054 2.274 2.358 23 1 H 0.923 0.031 2.567 2.506 24 6 C 3.750 -0.104 22.547 6.772 25 6 C 4.080 0.079 19.182 6.221 26 6 C 4.508 -0.042 21.235 6.544 27 6 C 3.069 0.017 27.560 8.608 28 6 C 3.337 -0.035 26.302 8.120 29 6 C 2.922 -0.038 28.938 8.822 30 6 C 2.969 0.011 27.770 8.644 31 6 C 3.813 -0.066 21.747 6.638 32 6 C 2.970 0.016 27.653 8.626 33 6 C 2.925 -0.035 28.882 8.813 34 6 C 2.919 -0.029 28.717 8.788 35 6 C 2.920 -0.031 28.779 8.797 36 6 C 2.919 -0.029 28.733 8.790 37 6 C 2.925 -0.039 28.971 8.827 38 6 C 2.922 -0.042 29.036 8.837 39 6 C 2.919 -0.044 29.097 8.846 40 6 C 3.752 -0.104 22.557 6.773 41 6 C 3.849 0.059 19.565 6.291 42 6 C 3.808 -0.068 21.791 6.645 43 6 C 2.968 0.010 27.802 8.649 44 6 C 2.924 -0.040 29.001 8.831 45 6 C 2.923 -0.040 28.996 8.831 46 6 C 2.971 0.009 27.813 8.651 47 6 C 3.813 -0.067 21.766 6.640 48 6 C 2.971 0.017 27.629 8.622 49 6 C 2.924 -0.040 28.987 8.829 50 6 C 2.919 -0.033 28.811 8.802 51 6 C 2.920 -0.035 28.879 8.813 52 6 C 2.919 -0.032 28.795 8.800 53 6 C 2.925 -0.037 28.912 8.818 54 6 C 2.922 -0.042 29.044 8.838 55 6 C 2.925 -0.041 29.019 8.834 56 6 C 3.751 -0.100 22.476 6.761 57 6 C 3.827 0.068 19.429 6.272 58 6 C 3.804 -0.067 21.774 6.643 59 6 C 2.966 0.012 27.755 8.641 60 6 C 2.925 -0.043 29.064 8.841 61 6 C 2.923 -0.043 29.067 8.841 62 6 C 2.974 0.008 27.844 8.656 63 6 C 3.813 -0.065 21.739 6.636 64 6 C 2.973 0.018 27.608 8.619 65 6 C 2.924 -0.037 28.930 8.821 66 6 C 2.919 -0.032 28.787 8.798 67 6 C 2.920 -0.035 28.864 8.810 68 6 C 2.919 -0.031 28.785 8.798 69 6 C 2.925 -0.037 28.922 8.819 70 6 C 2.924 -0.041 29.015 8.833 71 6 C 2.925 -0.037 28.922 8.819 72 1 H 0.925 0.034 2.524 2.484 73 1 H 0.925 0.037 2.495 2.470 74 1 H 0.925 0.037 2.490 2.468 75 1 H 0.921 0.009 2.908 2.667 76 1 H 0.924 0.044 2.397 2.421 77 1 H 1.826 0.117 1.623 1.989 78 1 H 1.716 0.124 1.571 1.957 79 1 H 0.925 0.020 2.726 2.582 80 1 H 0.924 0.048 2.347 2.396 81 1 H 0.924 0.046 2.372 2.409 82 1 H 0.926 0.028 2.608 2.526 83 1 H 0.926 0.026 2.644 2.543 84 1 H 0.926 0.023 2.695 2.567 85 1 H 0.926 0.027 2.630 2.536 86 1 H 0.925 0.028 2.613 2.528 87 1 H 0.925 0.031 2.576 2.510 88 1 H 0.925 0.029 2.601 2.522 89 1 H 0.925 0.038 2.470 2.458 90 1 H 0.925 0.031 2.569 2.507 91 1 H 0.925 0.032 2.554 2.499 92 1 H 0.923 0.035 2.519 2.482 93 1 H 0.924 0.044 2.396 2.420 94 1 H 0.924 0.032 2.561 2.503 95 1 H 0.925 0.026 2.647 2.544 96 1 H 0.925 0.024 2.669 2.555 97 1 H 0.924 0.046 2.368 2.407 98 1 H 0.924 0.045 2.382 2.413 99 1 H 0.925 0.028 2.610 2.526 100 1 H 0.926 0.028 2.613 2.528 101 1 H 0.926 0.027 2.626 2.534 102 1 H 0.926 0.028 2.615 2.529 103 1 H 0.926 0.029 2.602 2.523 104 1 H 0.925 0.025 2.653 2.547 105 1 H 0.925 0.025 2.651 2.546 106 1 H 0.925 0.041 2.435 2.440 107 1 H 0.925 0.030 2.581 2.513 108 1 H 0.925 0.030 2.584 2.514 109 1 H 0.923 0.041 2.439 2.442 110 1 H 0.924 0.034 2.534 2.489 111 1 H 0.924 0.030 2.582 2.513 112 1 H 0.926 0.028 2.615 2.529 113 1 H 0.925 0.024 2.669 2.555 114 1 H 0.924 0.042 2.422 2.434 115 1 H 0.924 0.043 2.408 2.427 116 1 H 0.925 0.028 2.616 2.529 117 1 H 0.926 0.027 2.623 2.533 118 1 H 0.926 0.027 2.626 2.534 119 1 H 0.926 0.027 2.628 2.535 120 1 H 0.926 0.029 2.599 2.521 121 1 H 0.926 0.023 2.688 2.564 122 1 H 0.926 0.022 2.706 2.573 Mol. C6AA /au·bohr⁶ : 171816.448510 Mol. C8AA /au·bohr⁸ : 4541162.703523 Mol. α(0) /au : 660.574138 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 3.235 -- 2 C 1.021 25 C 1.017 8 Mo 0.939 2 6 C 3.994 -- 1 N 1.021 3 C 0.978 20 H 0.958 21 H 0.950 3 6 C 3.979 -- 4 N 0.980 2 C 0.978 23 H 0.967 22 H 0.959 4 7 N 3.513 -- 3 C 0.980 11 C 0.976 5 C 0.969 8 Mo 0.477 5 6 C 3.976 -- 6 C 0.988 4 N 0.969 19 H 0.967 18 H 0.954 6 6 C 3.995 -- 7 N 1.006 5 C 0.988 16 H 0.960 17 H 0.945 7 7 N 3.306 -- 8 Mo 1.049 41 C 1.024 6 C 1.006 8 42 Mo 4.999 -- 7 N 1.049 1 N 0.939 9 N 0.864 4 N 0.477 26 C 0.242 77 H 0.223 28 C 0.134 78 H 0.130 9 7 N 3.147 -- 57 C 1.034 10 C 1.021 8 Mo 0.864 10 6 C 3.995 -- 9 N 1.021 11 C 0.972 12 H 0.960 13 H 0.946 11 6 C 3.964 -- 4 N 0.976 10 C 0.972 15 H 0.968 14 H 0.959 12 1 H 0.999 -- 10 C 0.960 13 1 H 0.996 -- 10 C 0.946 14 1 H 0.996 -- 11 C 0.959 15 1 H 0.998 -- 11 C 0.968 16 1 H 0.999 -- 6 C 0.960 17 1 H 0.999 -- 6 C 0.945 18 1 H 0.995 -- 5 C 0.954 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.998 -- 2 C 0.958 21 1 H 0.999 -- 2 C 0.950 22 1 H 0.997 -- 3 C 0.959 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.990 -- 25 C 0.986 74 H 0.985 72 H 0.985 73 H 0.979 25 6 C 3.984 -- 1 N 1.017 24 C 0.986 26 C 0.943 75 H 0.939 26 6 C 3.994 -- 27 C 1.007 76 H 0.959 25 C 0.943 77 H 0.725 8 Mo 0.242 27 6 C 3.988 -- 39 C 1.414 28 C 1.356 26 C 1.007 30 C 0.102 28 6 C 3.986 -- 29 C 1.460 27 C 1.356 78 H 0.821 8 Mo 0.134 38 C 0.104 29 6 C 3.983 -- 28 C 1.460 30 C 1.371 79 H 0.965 30 6 C 3.984 -- 38 C 1.434 29 C 1.371 31 C 1.004 27 C 0.102 31 6 C 3.996 -- 30 C 1.004 32 C 0.997 81 H 0.963 80 H 0.959 32 6 C 3.987 -- 37 C 1.415 33 C 1.409 31 C 0.997 35 C 0.110 33 6 C 3.992 -- 34 C 1.448 32 C 1.409 82 H 0.969 36 C 0.112 34 6 C 3.993 -- 33 C 1.448 35 C 1.436 83 H 0.971 37 C 0.110 35 6 C 3.992 -- 36 C 1.440 34 C 1.436 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.442 35 C 1.440 85 H 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.442 32 C 1.415 86 H 0.969 34 C 0.110 38 6 C 3.984 -- 30 C 1.434 39 C 1.415 87 H 0.969 28 C 0.104 39 6 C 3.985 -- 38 C 1.415 27 C 1.414 88 H 0.968 40 6 C 3.995 -- 41 C 0.991 90 H 0.986 91 H 0.984 89 H 0.984 41 6 C 3.986 -- 7 N 1.024 40 C 0.991 42 C 0.940 92 H 0.936 42 6 C 3.992 -- 43 C 1.022 94 H 0.971 93 H 0.958 41 C 0.940 43 6 C 3.987 -- 55 C 1.403 44 C 1.400 42 C 1.022 46 C 0.104 44 6 C 3.989 -- 45 C 1.455 43 C 1.400 95 H 0.969 54 C 0.106 45 6 C 3.991 -- 44 C 1.455 46 C 1.405 96 H 0.970 55 C 0.109 46 6 C 3.984 -- 54 C 1.411 45 C 1.405 47 C 0.999 43 C 0.104 47 6 C 3.997 -- 48 C 1.002 46 C 0.999 98 H 0.962 97 H 0.961 48 6 C 3.988 -- 49 C 1.418 53 C 1.406 47 C 1.002 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.453 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.453 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.450 46 C 1.411 104 H 0.969 44 C 0.106 55 6 C 3.988 -- 54 C 1.450 43 C 1.403 105 H 0.968 45 C 0.109 56 6 C 3.993 -- 108 H 0.986 57 C 0.985 107 H 0.981 106 H 0.976 57 6 C 3.980 -- 9 N 1.034 56 C 0.985 109 H 0.929 58 C 0.929 58 6 C 3.981 -- 59 C 1.026 111 H 0.971 110 H 0.967 57 C 0.929 59 6 C 3.984 -- 60 C 1.400 71 C 1.394 58 C 1.026 62 C 0.102 60 6 C 3.986 -- 61 C 1.448 59 C 1.400 112 H 0.969 70 C 0.106 61 6 C 3.989 -- 60 C 1.448 62 C 1.410 113 H 0.969 71 C 0.105 62 6 C 3.978 -- 61 C 1.410 70 C 1.400 63 C 0.993 59 C 0.102 63 6 C 3.997 -- 64 C 0.996 62 C 0.993 114 H 0.968 115 H 0.967 64 6 C 3.987 -- 65 C 1.415 69 C 1.406 63 C 0.996 67 C 0.109 65 6 C 3.991 -- 66 C 1.440 64 C 1.415 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 67 C 1.442 65 C 1.440 117 H 0.971 69 C 0.112 67 6 C 3.991 -- 66 C 1.442 68 C 1.433 118 H 0.972 64 C 0.109 68 6 C 3.992 -- 69 C 1.451 67 C 1.433 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.451 64 C 1.406 120 H 0.970 66 C 0.112 70 6 C 3.990 -- 71 C 1.459 62 C 1.400 121 H 0.969 60 C 0.106 71 6 C 3.988 -- 70 C 1.459 59 C 1.394 122 H 0.964 61 C 0.105 72 1 H 0.998 -- 24 C 0.985 73 1 H 0.998 -- 24 C 0.979 74 1 H 0.998 -- 24 C 0.985 75 1 H 0.997 -- 25 C 0.939 76 1 H 0.995 -- 26 C 0.959 77 1 H 0.984 -- 26 C 0.725 8 Mo 0.223 78 1 H 0.984 -- 28 C 0.821 8 Mo 0.130 79 1 H 0.999 -- 29 C 0.965 80 1 H 0.997 -- 31 C 0.959 81 1 H 0.997 -- 31 C 0.963 82 1 H 0.999 -- 33 C 0.969 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.998 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.968 89 1 H 0.998 -- 40 C 0.984 90 1 H 0.999 -- 40 C 0.986 91 1 H 0.999 -- 40 C 0.984 92 1 H 0.998 -- 41 C 0.936 93 1 H 0.998 -- 42 C 0.958 94 1 H 0.999 -- 42 C 0.971 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.998 -- 47 C 0.961 98 1 H 0.997 -- 47 C 0.962 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.968 106 1 H 0.998 -- 56 C 0.976 107 1 H 0.999 -- 56 C 0.981 108 1 H 0.999 -- 56 C 0.986 109 1 H 0.998 -- 57 C 0.929 110 1 H 0.998 -- 58 C 0.967 111 1 H 0.998 -- 58 C 0.971 112 1 H 0.999 -- 60 C 0.969 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.968 115 1 H 0.998 -- 63 C 0.967 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.970 121 1 H 0.999 -- 70 C 0.969 122 1 H 0.999 -- 71 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: -0.101 -0.625 -0.989 full: 0.115 -0.925 -1.333 4.135 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -12.561 11.367 32.252 3.361 7.035 -19.691 q+dip: -13.027 8.592 37.103 6.107 9.798 -24.076 full: -16.139 10.687 39.634 8.890 9.722 -23.495 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 864.0666072 center of mass at/Å : -2.7601007 -4.2732437 4.3669215 moments of inertia/u·Å² : 0.7106619E+04 0.2793477E+05 0.2945704E+05 rotational constants/cm⁻¹ : 0.2372103E-02 0.6034642E-03 0.5722786E-03 * 122 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4267644 2 6 C 3 6 C 1.5508204 3 6 C 4 7 N 1.4664271 4 7 N 5 6 C 1.4635708 5 6 C 6 6 C 1.5245960 6 6 C 7 7 N 1.4450481 1 7 N 8 42 Mo 1.9040480 4 7 N 8 42 Mo 2.1350237 (max) 7 7 N 8 42 Mo 1.9432800 8 42 Mo 9 7 N 1.9867277 9 7 N 10 6 C 1.4379234 4 7 N 11 6 C 1.4638770 10 6 C 11 6 C 1.5423259 10 6 C 12 1 H 1.0960877 10 6 C 13 1 H 1.1040542 11 6 C 14 1 H 1.0922769 11 6 C 15 1 H 1.0981994 6 6 C 16 1 H 1.0972815 6 6 C 17 1 H 1.1046012 5 6 C 18 1 H 1.0913357 5 6 C 19 1 H 1.0991205 2 6 C 20 1 H 1.1042833 2 6 C 21 1 H 1.1085110 3 6 C 22 1 H 1.0935717 3 6 C 23 1 H 1.1005936 1 7 N 25 6 C 1.4250657 24 6 C 25 6 C 1.5371085 25 6 C 26 6 C 1.5619969 26 6 C 27 6 C 1.4952506 27 6 C 28 6 C 1.3952920 28 6 C 29 6 C 1.3793026 29 6 C 30 6 C 1.3967470 32 6 C 33 6 C 1.3898722 33 6 C 34 6 C 1.3830610 34 6 C 35 6 C 1.3844417 35 6 C 36 6 C 1.3834376 32 6 C 37 6 C 1.3887180 36 6 C 37 6 C 1.3842461 30 6 C 38 6 C 1.3850657 27 6 C 39 6 C 1.3876772 38 6 C 39 6 C 1.3889984 7 7 N 41 6 C 1.4328082 40 6 C 41 6 C 1.5345961 43 6 C 44 6 C 1.3906800 44 6 C 45 6 C 1.3817945 45 6 C 46 6 C 1.3898431 48 6 C 49 6 C 1.3882000 49 6 C 50 6 C 1.3849898 50 6 C 51 6 C 1.3839017 51 6 C 52 6 C 1.3856263 48 6 C 53 6 C 1.3907544 52 6 C 53 6 C 1.3826860 46 6 C 54 6 C 1.3884871 43 6 C 55 6 C 1.3902638 54 6 C 55 6 C 1.3828398 9 7 N 57 6 C 1.4261645 56 6 C 57 6 C 1.5363624 59 6 C 60 6 C 1.3913794 60 6 C 61 6 C 1.3830343 61 6 C 62 6 C 1.3878220 64 6 C 65 6 C 1.3881326 65 6 C 66 6 C 1.3848448 66 6 C 67 6 C 1.3840190 67 6 C 68 6 C 1.3854814 64 6 C 69 6 C 1.3901389 68 6 C 69 6 C 1.3830105 62 6 C 70 6 C 1.3896617 59 6 C 71 6 C 1.3908791 70 6 C 71 6 C 1.3799633 24 6 C 72 1 H 1.0886777 24 6 C 73 1 H 1.0888745 24 6 C 74 1 H 1.0876318 25 6 C 75 1 H 1.1127498 26 6 C 76 1 H 1.0955384 8 42 Mo 77 1 H 1.7490171 26 6 C 77 1 H 1.1859181 8 42 Mo 78 1 H 1.9048886 28 6 C 78 1 H 1.1059841 29 6 C 79 1 H 1.0821712 31 6 C 80 1 H 1.0939823 31 6 C 81 1 H 1.0934059 33 6 C 82 1 H 1.0811076 34 6 C 83 1 H 1.0804561 35 6 C 84 1 H 1.0798236 36 6 C 85 1 H 1.0803553 37 6 C 86 1 H 1.0819251 38 6 C 87 1 H 1.0812790 39 6 C 88 1 H 1.0814443 40 6 C 89 1 H 1.0877576 40 6 C 90 1 H 1.0876048 40 6 C 91 1 H 1.0872263 41 6 C 92 1 H 1.0981970 42 6 C 93 1 H 1.0941813 42 6 C 94 1 H 1.0910737 44 6 C 95 1 H 1.0812822 45 6 C 96 1 H 1.0813843 47 6 C 97 1 H 1.0936197 47 6 C 98 1 H 1.0937812 49 6 C 99 1 H 1.0816173 50 6 C 100 1 H 1.0809415 51 6 C 101 1 H 1.0805274 52 6 C 102 1 H 1.0808779 53 6 C 103 1 H 1.0810362 54 6 C 104 1 H 1.0818944 55 6 C 105 1 H 1.0812757 56 6 C 106 1 H 1.0885335 56 6 C 107 1 H 1.0874941 56 6 C 108 1 H 1.0875227 57 6 C 109 1 H 1.1026644 58 6 C 110 1 H 1.0935342 58 6 C 111 1 H 1.0924612 60 6 C 112 1 H 1.0809389 61 6 C 113 1 H 1.0819350 63 6 C 114 1 H 1.0922068 63 6 C 115 1 H 1.0922644 65 6 C 116 1 H 1.0814833 66 6 C 117 1 H 1.0812045 67 6 C 118 1 H 1.0804344 68 6 C 119 1 H 1.0810474 69 6 C 120 1 H 1.0809814 70 6 C 121 1 H 1.0808104 71 6 C 122 1 H 1.0794197 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0908009 1.1859181 1.0794197 6 C 6 C 44 1.4138261 1.5619969 1.3793026 6 C 7 N 9 1.4430721 1.4664271 1.4250657 1 H 42 Mo 2 1.8269529 1.9048886 1.7490171 7 N 42 Mo 4 1.9922698 2.1350237 1.9040480 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -0.84 4.96 6.71 11.57 14.40 18.18 eigval : 21.06 22.69 28.79 30.82 32.20 34.14 eigval : 43.65 44.41 46.53 47.16 51.57 60.64 eigval : 66.77 75.89 77.86 84.92 90.01 101.93 eigval : 111.87 126.39 137.78 142.64 154.17 159.41 eigval : 164.78 170.29 174.56 178.09 193.76 200.62 eigval : 212.71 223.59 226.15 229.98 235.07 242.41 eigval : 243.91 249.99 258.89 267.43 273.43 289.36 eigval : 293.90 306.78 310.52 319.77 330.36 333.14 eigval : 337.16 350.35 350.60 356.04 367.05 371.05 eigval : 371.33 373.00 374.98 377.19 383.67 385.14 eigval : 396.89 398.35 403.76 413.60 422.76 424.27 eigval : 434.83 444.40 447.79 449.10 461.23 492.15 eigval : 493.15 498.90 506.20 526.18 529.44 544.05 eigval : 568.56 571.08 574.68 576.78 581.96 583.69 eigval : 590.81 591.30 591.51 607.91 612.23 612.65 eigval : 630.96 640.96 647.05 657.93 661.45 665.11 eigval : 678.73 691.44 700.21 737.45 738.54 741.28 eigval : 760.13 765.85 779.92 793.07 801.38 807.70 eigval : 812.49 823.69 832.86 835.57 835.88 838.81 eigval : 852.11 853.77 867.01 872.68 874.05 874.85 eigval : 876.41 878.25 878.40 879.44 881.10 883.58 eigval : 896.64 898.13 898.19 898.74 908.04 910.33 eigval : 911.65 915.72 916.92 920.43 927.93 928.52 eigval : 928.67 929.50 930.02 930.92 931.02 931.58 eigval : 934.39 934.96 936.19 945.64 959.17 964.02 eigval : 968.07 979.14 986.64 987.06 987.17 989.82 eigval : 1014.03 1015.50 1019.44 1022.10 1025.05 1033.00 eigval : 1044.36 1053.08 1054.74 1058.68 1065.85 1070.62 eigval : 1080.43 1084.87 1085.88 1086.68 1089.20 1090.15 eigval : 1093.38 1111.14 1117.93 1118.15 1119.98 1120.83 eigval : 1126.62 1135.27 1136.54 1140.53 1146.24 1149.14 eigval : 1154.24 1157.68 1175.11 1180.79 1181.31 1182.66 eigval : 1187.63 1194.33 1199.01 1199.12 1199.25 1200.65 eigval : 1201.61 1201.94 1203.05 1208.05 1210.82 1212.13 eigval : 1221.53 1223.11 1224.59 1226.61 1228.05 1229.46 eigval : 1234.91 1241.42 1244.42 1247.08 1255.17 1256.24 eigval : 1257.27 1268.50 1270.35 1275.65 1276.40 1276.99 eigval : 1288.56 1291.82 1292.99 1297.69 1300.00 1300.63 eigval : 1306.47 1306.88 1310.34 1311.45 1314.11 1316.68 eigval : 1318.68 1324.22 1324.51 1324.59 1325.61 1327.80 eigval : 1330.80 1332.03 1335.36 1337.26 1340.30 1344.79 eigval : 1383.80 1390.46 1393.53 1406.57 1418.68 1420.24 eigval : 1439.41 1440.42 1441.38 1445.09 1452.04 1459.56 eigval : 1460.33 1465.64 1468.86 1472.07 1472.47 1480.08 eigval : 1480.41 1480.62 1480.85 1483.73 1486.18 1489.75 eigval : 1494.26 1497.86 1498.17 1500.59 1501.14 1503.90 eigval : 1504.40 1507.37 1554.53 1562.16 1578.66 1580.73 eigval : 1587.21 1590.91 1591.65 1592.42 1602.40 1603.24 eigval : 1604.71 1608.56 1610.24 1826.78 2685.22 2690.99 eigval : 2730.64 2779.76 2785.01 2815.99 2822.60 2860.51 eigval : 2870.96 2873.71 2883.20 2891.55 2916.57 2922.92 eigval : 2942.75 2947.36 2948.34 2949.97 2955.70 2961.67 eigval : 2961.95 2962.12 2967.78 2968.33 2975.75 2978.07 eigval : 2980.23 3016.66 3018.61 3021.08 3021.90 3027.01 eigval : 3028.92 3030.56 3030.91 3034.81 3053.08 3054.01 eigval : 3054.03 3056.02 3058.16 3059.01 3059.25 3059.30 eigval : 3063.54 3063.88 3066.83 3067.08 3069.13 3069.47 eigval : 3069.67 3070.89 3072.46 3073.51 3074.00 3074.86 eigval : 3075.86 3078.44 3085.35 3085.37 3092.45 3093.34 reduced masses (amu) 1: 16.61 2: 14.61 3: 17.58 4: 20.86 5: 12.50 6: 16.93 7: 12.11 8: 10.85 9: 14.87 10: 12.59 11: 10.95 12: 13.26 13: 11.15 14: 13.65 15: 12.86 16: 10.68 17: 11.07 18: 10.37 19: 11.15 20: 10.58 21: 10.77 22: 11.33 23: 12.54 24: 15.66 25: 9.90 26: 10.54 27: 10.58 28: 13.34 29: 11.00 30: 12.00 31: 11.95 32: 13.79 33: 15.90 34: 12.69 35: 11.63 36: 22.58 37: 11.80 38: 12.35 39: 14.83 40: 11.43 41: 22.84 42: 12.30 43: 11.52 44: 6.90 45: 12.59 46: 8.51 47: 5.55 48: 10.05 49: 12.20 50: 11.90 51: 16.60 52: 13.42 53: 23.68 54: 11.28 55: 14.66 56: 13.83 57: 9.01 58: 26.89 59: 15.17 60: 9.60 61: 9.25 62: 10.98 63: 13.75 64: 12.90 65: 8.91 66: 8.90 67: 8.92 68: 10.04 69: 12.47 70: 9.07 71: 9.06 72: 9.00 73: 12.44 74: 10.11 75: 9.38 76: 10.79 77: 14.35 78: 12.67 79: 10.88 80: 10.41 81: 10.19 82: 10.82 83: 11.45 84: 9.65 85: 10.36 86: 10.72 87: 10.18 88: 10.73 89: 10.38 90: 11.64 91: 10.12 92: 10.74 93: 11.82 94: 10.59 95: 11.26 96: 10.98 97: 11.11 98: 11.12 99: 11.11 100: 10.90 101: 11.20 102: 11.10 103: 10.10 104: 9.51 105: 10.44 106: 10.31 107: 10.17 108: 9.68 109: 10.80 110: 10.23 111: 9.60 112: 6.58 113: 5.93 114: 4.33 115: 6.04 116: 6.79 117: 6.43 118: 6.66 119: 8.95 120: 8.11 121: 8.33 122: 8.54 123: 8.72 124: 9.41 125: 7.86 126: 7.78 127: 7.51 128: 6.74 129: 5.59 130: 7.84 131: 3.76 132: 3.70 133: 7.18 134: 3.41 135: 3.32 136: 3.44 137: 9.04 138: 9.07 139: 4.72 140: 3.95 141: 4.04 142: 3.90 143: 4.10 144: 6.27 145: 6.84 146: 2.90 147: 2.85 148: 3.99 149: 4.02 150: 4.07 151: 3.98 152: 4.05 153: 3.98 154: 3.43 155: 3.24 156: 4.21 157: 5.77 158: 4.72 159: 5.80 160: 8.08 161: 7.61 162: 5.23 163: 6.83 164: 7.48 165: 10.78 166: 10.80 167: 10.78 168: 7.36 169: 7.07 170: 8.13 171: 7.34 172: 8.41 173: 8.14 174: 7.88 175: 7.73 176: 7.20 177: 6.38 178: 6.58 179: 6.71 180: 7.13 181: 7.69 182: 6.79 183: 6.86 184: 6.78 185: 7.91 186: 7.65 187: 7.72 188: 4.17 189: 6.95 190: 5.82 191: 4.66 192: 7.09 193: 6.73 194: 3.25 195: 2.93 196: 2.59 197: 3.62 198: 2.22 199: 4.36 200: 2.81 201: 5.87 202: 1.29 203: 1.32 204: 1.28 205: 4.79 206: 6.23 207: 1.97 208: 2.30 209: 1.95 210: 3.99 211: 3.83 212: 2.52 213: 2.41 214: 4.16 215: 5.08 216: 5.37 217: 7.00 218: 5.86 219: 7.47 220: 6.73 221: 7.94 222: 6.65 223: 5.16 224: 6.42 225: 6.04 226: 5.47 227: 6.66 228: 8.14 229: 7.71 230: 5.18 231: 5.16 232: 6.48 233: 8.05 234: 6.03 235: 3.53 236: 3.52 237: 5.78 238: 3.97 239: 4.92 240: 5.05 241: 3.99 242: 4.54 243: 3.71 244: 4.05 245: 3.99 246: 3.89 247: 3.78 248: 11.36 249: 8.43 250: 6.69 251: 10.67 252: 4.88 253: 10.29 254: 4.16 255: 11.12 256: 10.03 257: 4.12 258: 3.78 259: 3.13 260: 3.09 261: 3.09 262: 9.13 263: 9.38 264: 9.42 265: 8.59 266: 8.69 267: 8.66 268: 1.95 269: 1.92 270: 2.24 271: 2.27 272: 1.90 273: 2.18 274: 2.16 275: 2.16 276: 8.77 277: 8.70 278: 8.64 279: 2.51 280: 2.66 281: 2.10 282: 7.60 283: 1.85 284: 2.07 285: 2.20 286: 9.03 287: 8.40 288: 2.12 289: 1.78 290: 1.68 291: 9.18 292: 5.83 293: 11.51 294: 11.54 295: 10.31 296: 11.48 297: 11.46 298: 11.43 299: 11.48 300: 11.48 301: 11.47 302: 11.50 303: 11.51 304: 1.77 305: 1.73 306: 1.89 307: 1.84 308: 1.77 309: 1.74 310: 1.51 311: 1.74 312: 1.74 313: 1.73 314: 1.72 315: 1.73 316: 1.62 317: 1.64 318: 1.75 319: 1.78 320: 1.96 321: 1.98 322: 1.71 323: 1.98 324: 1.49 325: 1.50 326: 1.48 327: 1.73 328: 1.99 329: 1.47 330: 1.73 331: 1.68 332: 1.92 333: 1.88 334: 1.75 335: 1.80 336: 1.94 337: 1.92 338: 1.47 339: 1.46 340: 1.28 341: 1.79 342: 1.80 343: 1.80 344: 1.80 345: 1.78 346: 1.77 347: 1.77 348: 1.77 349: 1.76 350: 1.75 351: 1.76 352: 1.87 353: 1.84 354: 1.83 355: 1.81 356: 1.87 357: 1.85 358: 1.88 359: 1.84 360: 1.87 361: 1.83 362: 1.87 363: 1.92 364: 1.92 365: 1.91 366: 1.85 IR intensities (km·mol⁻¹) 1: 0.00 2: 0.00 3: 0.05 4: 0.06 5: 0.03 6: 0.02 7: 0.03 8: 0.03 9: 0.02 10: 0.03 11: 0.07 12: 0.03 13: 0.10 14: 0.06 15: 0.08 16: 0.05 17: 0.08 18: 0.15 19: 0.18 20: 0.19 21: 0.33 22: 0.85 23: 0.96 24: 0.53 25: 0.14 26: 0.41 27: 0.17 28: 1.68 29: 1.33 30: 0.87 31: 0.11 32: 1.66 33: 0.42 34: 2.17 35: 0.20 36: 0.65 37: 4.88 38: 0.60 39: 3.20 40: 0.55 41: 2.99 42: 0.82 43: 4.71 44: 0.85 45: 1.67 46: 0.14 47: 0.41 48: 0.72 49: 1.14 50: 2.27 51: 3.30 52: 6.17 53: 6.79 54: 1.43 55: 5.05 56: 2.47 57: 0.30 58: 4.11 59: 3.52 60: 1.61 61: 6.36 62: 3.40 63: 7.18 64: 1.21 65: 0.26 66: 0.03 67: 0.14 68: 2.76 69: 10.17 70: 2.75 71: 0.02 72: 1.01 73: 5.82 74: 3.10 75: 6.44 76: 5.11 77: 4.92 78: 3.13 79: 14.98 80: 13.32 81: 6.88 82: 8.75 83: 6.03 84: 3.72 85: 1.42 86: 2.27 87: 18.11 88: 2.11 89: 2.37 90: 10.12 91: 3.77 92: 1.77 93: 11.89 94: 2.87 95: 18.12 96: 13.25 97: 0.26 98: 0.23 99: 0.39 100: 3.31 101: 0.22 102: 0.03 103: 0.42 104: 3.61 105: 9.05 106: 0.56 107: 1.48 108: 3.25 109: 0.54 110: 4.29 111: 7.73 112: 17.34 113: 8.14 114: 19.76 115: 13.58 116: 3.36 117: 7.25 118: 9.34 119: 2.65 120: 13.52 121: 7.14 122: 3.31 123: 17.23 124: 6.19 125: 5.21 126: 6.10 127: 36.35 128: 32.92 129: 16.92 130: 11.91 131: 1.46 132: 1.11 133: 12.52 134: 0.21 135: 0.40 136: 0.19 137: 8.79 138: 4.50 139: 15.71 140: 1.55 141: 0.21 142: 1.32 143: 7.38 144: 5.69 145: 13.07 146: 1.20 147: 0.18 148: 14.95 149: 0.12 150: 0.74 151: 0.09 152: 0.73 153: 0.71 154: 1.45 155: 0.90 156: 1.74 157: 7.30 158: 4.41 159: 3.23 160: 6.94 161: 38.08 162: 32.77 163: 18.61 164: 32.15 165: 5.20 166: 1.01 167: 2.54 168: 40.66 169: 42.11 170: 3.58 171: 34.05 172: 6.31 173: 9.00 174: 4.68 175: 17.36 176: 4.24 177: 16.20 178: 47.48 179: 61.41 180: 10.93 181: 31.68 182: 0.46 183: 0.22 184: 0.67 185: 23.66 186: 31.82 187: 4.02 188: 1.44 189: 36.55 190: 18.34 191: 5.24 192: 66.09 193: 18.80 194: 1.04 195: 2.69 196: 1.25 197: 11.14 198: 7.09 199: 37.78 200: 3.81 201: 87.96 202: 0.03 203: 1.04 204: 0.00 205: 57.95 206: 40.45 207: 3.12 208: 3.58 209: 1.22 210: 65.03 211: 15.10 212: 6.76 213: 23.33 214: 22.52 215: 32.41 216: 32.38 217: 34.69 218: 6.50 219: 16.23 220: 31.70 221: 16.49 222: 84.68 223: 12.14 224: 41.71 225: 36.48 226: 9.03 227: 14.93 228: 29.32 229: 16.72 230: 18.26 231: 33.41 232: 10.67 233: 4.62 234: 16.05 235: 9.11 236: 3.91 237: 17.47 238: 5.93 239: 21.00 240: 3.51 241: 1.61 242: 35.25 243: 45.38 244: 50.81 245: 35.03 246: 6.21 247: 41.29 248: 2.29 249: 9.37 250: 16.21 251: 1.19 252: 24.40 253: 9.02 254: 3.47 255: 8.75 256: 2.90 257: 10.62 258: 3.26 259: 0.89 260: 5.48 261: 3.12 262: 1.62 263: 4.79 264: 3.38 265: 1.42 266: 0.28 267: 3.56 268: 1.42 269: 0.41 270: 0.27 271: 0.10 272: 0.33 273: 0.11 274: 4.74 275: 11.61 276: 9.61 277: 4.94 278: 15.91 279: 4.62 280: 3.61 281: 6.76 282: 19.70 283: 2.53 284: 0.22 285: 6.74 286: 82.08 287: 16.45 288: 5.59 289: 15.59 290: 0.74 291: 36.10 292: 25.91 293: 2.02 294: 0.82 295: 52.41 296: 0.06 297: 0.12 298: 3.35 299: 8.65 300: 13.72 301: 13.48 302: 67.38 303: 13.39 304: 82.95 305:210.42 306: 42.48 307:144.72 308: 96.99 309: 95.04 310:234.49 311: 70.07 312:116.73 313: 47.88 314:130.92 315:151.88 316:207.41 317:127.03 318: 65.31 319: 70.34 320: 34.49 321: 38.28 322: 45.97 323: 61.02 324: 85.31 325: 60.82 326: 73.17 327: 28.48 328: 34.10 329: 78.42 330: 21.20 331: 74.14 332: 58.15 333: 51.97 334: 49.25 335: 54.05 336: 68.68 337: 61.22 338: 90.90 339: 10.73 340: 45.61 341: 60.03 342: 11.78 343: 99.62 344: 59.80 345: 48.86 346: 20.22 347: 49.43 348: 25.68 349: 3.81 350: 4.75 351: 28.94 352:224.02 353: 65.99 354: 83.59 355:153.07 356:106.87 357: 79.10 358: 32.86 359:141.93 360:148.33 361: 62.85 362:134.15 363: 83.35 364: 52.94 365: 41.64 366: 82.65 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: 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0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 359 : : # 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 4.96 -2.80373 ( 0.01%) -1.74093 ( 99.99%) -1.74103 2 6.71 -2.62454 ( 0.03%) -1.65134 ( 99.97%) -1.65166 3 11.57 -2.30205 ( 0.29%) -1.49008 ( 99.71%) -1.49240 4 14.40 -2.17241 ( 0.68%) -1.42525 ( 99.32%) -1.43036 5 18.18 -2.03463 ( 1.72%) -1.35632 ( 98.28%) -1.36796 6 21.06 -1.94750 ( 3.05%) -1.31273 ( 96.95%) -1.33209 7 22.69 -1.90331 ( 4.07%) -1.29062 ( 95.93%) -1.31554 8 28.79 -1.76234 ( 9.91%) -1.22004 ( 90.09%) -1.27377 9 30.82 -1.72210 ( 12.61%) -1.19989 ( 87.39%) -1.26576 10 32.20 -1.69622 ( 14.67%) -1.18692 ( 85.33%) -1.26165 11 34.14 -1.66159 ( 17.86%) -1.16957 ( 82.14%) -1.25743 12 43.65 -1.51637 ( 36.75%) -1.09675 ( 63.25%) -1.25097 13 44.41 -1.50624 ( 38.36%) -1.09166 ( 61.64%) -1.25070 14 46.53 -1.47868 ( 42.86%) -1.07783 ( 57.14%) -1.24965 15 47.16 -1.47082 ( 44.17%) -1.07389 ( 55.83%) -1.24923 16 51.57 -1.41803 ( 53.10%) -1.04736 ( 46.90%) -1.24417 17 60.64 -1.32267 ( 68.39%) -0.99940 ( 31.61%) -1.22048 18 66.77 -1.26602 ( 76.08%) -0.97085 ( 23.92%) -1.19542 19 75.89 -1.19096 ( 84.14%) -0.93295 ( 15.86%) -1.15005 20 77.86 -1.17595 ( 85.46%) -0.92535 ( 14.54%) -1.13952 21 84.92 -1.12514 ( 89.27%) -0.89962 ( 10.73%) -1.10095 22 90.01 -1.09116 ( 91.31%) -0.88238 ( 8.69%) -1.07301 23 101.93 -1.01879 ( 94.53%) -0.84554 ( 5.47%) -1.00931 24 111.87 -0.96490 ( 96.16%) -0.81799 ( 3.84%) -0.95926 25 126.39 -0.89454 ( 97.61%) -0.78184 ( 2.39%) -0.89185 26 137.78 -0.84509 ( 98.30%) -0.75626 ( 1.70%) -0.84357 27 142.64 -0.82534 ( 98.51%) -0.74601 ( 1.49%) -0.82416 28 154.17 -0.78118 ( 98.91%) -0.72297 ( 1.09%) -0.78054 29 159.41 -0.76232 ( 99.04%) -0.71308 ( 0.96%) -0.76184 30 164.78 -0.74363 ( 99.16%) -0.70325 ( 0.84%) -0.74330 31 170.29 -0.72517 ( 99.26%) -0.69350 ( 0.74%) -0.72494 32 174.56 -0.71134 ( 99.33%) -0.68618 ( 0.67%) -0.71117 33 178.09 -0.70017 ( 99.38%) -0.68025 ( 0.62%) -0.70004 34 193.76 -0.65342 ( 99.56%) -0.65527 ( 0.44%) -0.65343 35 200.62 -0.63428 ( 99.62%) -0.64495 ( 0.38%) -0.63432 36 212.71 -0.60235 ( 99.70%) -0.62762 ( 0.30%) -0.60243 37 223.59 -0.57539 ( 99.75%) -0.61285 ( 0.25%) -0.57548 38 226.15 -0.56926 ( 99.76%) -0.60947 ( 0.24%) -0.56936 39 229.98 -0.56025 ( 99.78%) -0.60449 ( 0.22%) -0.56034 40 235.07 -0.54856 ( 99.80%) -0.59800 ( 0.20%) -0.54866 41 242.41 -0.53223 ( 99.82%) -0.58890 ( 0.18%) -0.53233 42 243.91 -0.52896 ( 99.82%) -0.58707 ( 0.18%) -0.52906 43 249.99 -0.51600 ( 99.84%) -0.57978 ( 0.16%) -0.51610 44 258.89 -0.49768 ( 99.86%) -0.56941 ( 0.14%) -0.49778 45 267.43 -0.48084 ( 99.88%) -0.55980 ( 0.12%) -0.48093 46 273.43 -0.46942 ( 99.89%) -0.55323 ( 0.11%) -0.46952 47 289.36 -0.44057 ( 99.91%) -0.53645 ( 0.09%) -0.44066 48 293.90 -0.43274 ( 99.92%) -0.53184 ( 0.08%) -0.43282 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.620E+28 32938.667 200.990 208.476 ROT 0.185E+09 888.752 2.981 40.807 INT 0.115E+37 33827.419 203.971 249.283 TR 0.246E+29 1481.254 4.968 46.125 TOT 35308.6733 208.9388 295.4085 1235.9894 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.562680E-01 0.107314E+01 0.140358E+00 0.932781E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -160.723629163796 Eh :: ::.................................................:: :: total energy -161.656410399989 Eh :: :: zero point energy 1.016871417379 Eh :: :: G(RRHO) w/o ZPVE -0.084090181187 Eh :: :: G(RRHO) contrib. 0.932781236193 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -161.656410399989 Eh | | TOTAL ENTHALPY -160.583271030162 Eh | | TOTAL FREE ENERGY -160.723629163796 Eh | | GRADIENT NORM 0.000253470871 Eh/α | | HOMO-LUMO GAP 0.909057402124 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:47.150 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 17.892 sec * cpu-time: 0 d, 0 h, 10 min, 10.696 sec * ratio c/w: 7.840 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.125 sec * cpu-time: 0 d, 0 h, 0 min, 0.998 sec * ratio c/w: 7.987 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 29.831 sec * cpu-time: 0 d, 0 h, 3 min, 58.509 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 47.651 sec * cpu-time: 0 d, 0 h, 6 min, 9.422 sec * ratio c/w: 7.753 speedup