----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:58.931 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node310 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 239 : : # atomic orbitals 238 : : # shells 138 : : # electrons 245 : : 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 -133.9095921 -0.133910E+03 0.735E-05 0.49 0.0 T 2 -133.9095921 0.111839E-09 0.127E-04 0.49 83.5 T 3 -133.9095921 -0.208047E-09 0.365E-05 0.49 290.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7244627 -19.7136 ... ... ... ... 117 2.0000 -0.4150519 -11.2941 118 2.0000 -0.4114580 -11.1963 119 2.0000 -0.4023105 -10.9474 120 2.0000 -0.3990292 -10.8581 121 2.0000 -0.3918238 -10.6621 122 2.0000 -0.3876819 -10.5494 123 0.9999 -0.3394474 -9.2368 (HOMO) 124 0.0001 -0.3212625 -8.7420 (LUMO) 125 0.0000 -0.3209192 -8.7327 126 -0.3123958 -8.5007 127 -0.3122081 -8.4956 128 -0.2876043 -7.8261 ... ... ... 238 1.7688598 48.1331 ------------------------------------------------------------- HL-Gap 0.0181849 Eh 0.4948 eV Fermi-level -0.3470826 Eh -9.4446 eV SCC (total) 0 d, 0 h, 0 min, 0.113 sec SCC setup ... 0 min, 0.003 sec ( 3.005%) Dispersion ... 0 min, 0.003 sec ( 2.518%) classical contributions ... 0 min, 0.000 sec ( 0.324%) integral evaluation ... 0 min, 0.013 sec ( 11.623%) iterations ... 0 min, 0.038 sec ( 33.949%) molecular gradient ... 0 min, 0.053 sec ( 47.051%) printout ... 0 min, 0.002 sec ( 1.488%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.082196532463 Eh :: :: total w/o Gsasa/hb -132.043631524831 Eh :: :: gradient norm 0.084898971941 Eh/a0 :: :: HOMO-LUMO gap 0.494835512941 eV :: ::.................................................:: :: SCC energy -133.909592054832 Eh :: :: -> isotropic ES 0.176446862720 Eh :: :: -> anisotropic ES 0.005154939072 Eh :: :: -> anisotropic XC 0.104111784977 Eh :: :: -> dispersion -0.136133984394 Eh :: :: -> Gsolv -0.089138397118 Eh :: :: -> Gelec -0.050573389486 Eh :: :: -> Gsasa -0.043088887503 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.819551794731 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000010802181 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9731212436831671E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010060 0.010222 0.010318 0.010398 0.010657 0.010659 0.010801 0.010999 0.011191 0.011295 0.011476 Highest eigenvalues 2.062993 2.066834 2.072544 2.129948 2.130415 2.135454 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.9095921 -0.133910E+03 0.325E-05 0.49 0.0 T 2 -133.9095921 0.342482E-10 0.481E-05 0.49 220.4 T 3 -133.9095921 -0.706279E-10 0.165E-05 0.49 643.0 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.053 sec * total energy : -132.0821965 Eh change -0.1250555E-10 Eh gradient norm : 0.0848989 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3529928 α lambda -0.1856823E-01 maximum displ.: 0.1074260 α in ANC's #137, #18, #152, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.0115304 -0.134012E+03 0.169E-01 0.48 0.0 T 2 -134.0114591 0.712775E-04 0.187E-01 0.54 1.0 T 3 -134.0117861 -0.326975E-03 0.963E-02 0.50 1.0 T 4 -134.0117052 0.808699E-04 0.855E-02 0.48 1.0 T 5 -134.0118055 -0.100354E-03 0.186E-02 0.50 1.0 T 6 -134.0118119 -0.634043E-05 0.136E-02 0.50 1.0 T 7 -134.0118128 -0.882032E-06 0.475E-03 0.49 2.2 T 8 -134.0118130 -0.268109E-06 0.232E-03 0.50 4.6 T 9 -134.0118130 0.471102E-07 0.142E-03 0.50 7.4 T 10 -134.0118131 -0.748123E-07 0.691E-04 0.50 15.3 T 11 -134.0118131 -0.180248E-08 0.392E-04 0.50 27.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.053 sec * total energy : -132.0948466 Eh change -0.1265003E-01 Eh gradient norm : 0.0304508 Eh/α predicted -0.1044279E-01 ( -17.45%) displ. norm : 0.3788858 α lambda -0.5598965E-02 maximum displ.: 0.1528203 α in ANC's #18, #15, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.0620543 -0.134062E+03 0.116E-01 0.47 0.0 T 2 -134.0620300 0.243135E-04 0.162E-01 0.52 1.0 T 3 -134.0621810 -0.150994E-03 0.569E-02 0.50 1.0 T 4 -134.0621536 0.273467E-04 0.473E-02 0.48 1.0 T 5 -134.0621871 -0.335106E-04 0.131E-02 0.49 1.0 T 6 -134.0621891 -0.201563E-05 0.541E-03 0.49 2.0 T 7 -134.0621896 -0.473975E-06 0.320E-03 0.49 3.3 T 8 -134.0621898 -0.202180E-06 0.171E-03 0.49 6.2 T 9 -134.0621898 -0.252521E-08 0.114E-03 0.49 9.3 T 10 -134.0621898 -0.357101E-07 0.310E-04 0.49 34.2 T 11 -134.0621899 -0.722650E-09 0.165E-04 0.49 64.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.053 sec * total energy : -132.0983236 Eh change -0.3477002E-02 Eh gradient norm : 0.0100569 Eh/α predicted -0.3204371E-02 ( -7.84%) displ. norm : 0.3568229 α lambda -0.1706590E-02 maximum displ.: 0.1548226 α in ANC's #18, #15, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.0691403 -0.134069E+03 0.920E-02 0.45 0.0 T 2 -134.0691095 0.307490E-04 0.152E-01 0.46 1.0 T 3 -134.0691685 -0.589313E-04 0.356E-02 0.45 1.0 T 4 -134.0691651 0.337957E-05 0.209E-02 0.44 1.0 T 5 -134.0691702 -0.508029E-05 0.992E-03 0.45 1.1 T 6 -134.0691709 -0.724400E-06 0.332E-03 0.45 3.2 T 7 -134.0691710 -0.911052E-07 0.177E-03 0.45 6.0 T 8 -134.0691710 -0.241350E-07 0.103E-03 0.45 10.3 T 9 -134.0691710 0.550833E-08 0.643E-04 0.45 16.5 T 10 -134.0691710 -0.123121E-07 0.305E-04 0.45 34.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.053 sec * total energy : -132.0995316 Eh change -0.1208016E-02 Eh gradient norm : 0.0092562 Eh/α predicted -0.9619773E-03 ( -20.37%) displ. norm : 0.4998687 α lambda -0.1623601E-02 maximum displ.: 0.2265592 α in ANC's #18, #12, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.0657795 -0.134066E+03 0.119E-01 0.42 0.0 T 2 -134.0656962 0.832177E-04 0.216E-01 0.42 1.0 T 3 -134.0658275 -0.131282E-03 0.379E-02 0.42 1.0 T 4 -134.0658234 0.410155E-05 0.278E-02 0.41 1.0 T 5 -134.0658289 -0.544201E-05 0.109E-02 0.41 1.0 T 6 -134.0658298 -0.903544E-06 0.357E-03 0.41 3.0 T 7 -134.0658300 -0.191450E-06 0.186E-03 0.41 5.7 T 8 -134.0658300 -0.145831E-07 0.802E-04 0.41 13.2 T 9 -134.0658300 -0.419291E-08 0.307E-04 0.41 34.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1005408 Eh change -0.1009236E-02 Eh gradient norm : 0.0093188 Eh/α predicted -0.1014715E-02 ( 0.54%) displ. norm : 0.4181618 α lambda -0.9864946E-03 maximum displ.: 0.1883709 α in ANC's #12, #18, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.0612477 -0.134061E+03 0.855E-02 0.41 0.0 T 2 -134.0612304 0.173003E-04 0.127E-01 0.40 1.0 T 3 -134.0612726 -0.422560E-04 0.354E-02 0.40 1.0 T 4 -134.0612714 0.124042E-05 0.263E-02 0.40 1.0 T 5 -134.0612745 -0.315129E-05 0.111E-02 0.40 1.0 T 6 -134.0612751 -0.535980E-06 0.267E-03 0.40 4.0 T 7 -134.0612752 -0.974324E-07 0.213E-03 0.40 5.0 T 8 -134.0612752 -0.130011E-07 0.859E-04 0.40 12.3 T 9 -134.0612752 -0.229247E-08 0.427E-04 0.40 24.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1012729 Eh change -0.7320605E-03 Eh gradient norm : 0.0078679 Eh/α predicted -0.5795061E-03 ( -20.84%) displ. norm : 0.4847020 α lambda -0.9359207E-03 maximum displ.: 0.2433280 α in ANC's #12, #10, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.0593110 -0.134059E+03 0.944E-02 0.40 0.0 T 2 -134.0592978 0.132285E-04 0.124E-01 0.41 1.0 T 3 -134.0593393 -0.414494E-04 0.423E-02 0.40 1.0 T 4 -134.0593354 0.383187E-05 0.349E-02 0.40 1.0 T 5 -134.0593419 -0.646998E-05 0.827E-03 0.40 1.3 T 6 -134.0593427 -0.780440E-06 0.254E-03 0.40 4.2 T 7 -134.0593429 -0.173474E-06 0.238E-03 0.40 4.5 T 8 -134.0593429 -0.126581E-07 0.127E-03 0.40 8.3 T 9 -134.0593429 -0.106406E-07 0.367E-04 0.40 28.9 T 10 -134.0593429 -0.252101E-08 0.234E-04 0.40 45.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.053 sec * total energy : -132.1020324 Eh change -0.7595055E-03 Eh gradient norm : 0.0066124 Eh/α predicted -0.5779033E-03 ( -23.91%) displ. norm : 0.5737683 α lambda -0.9409055E-03 maximum displ.: 0.2979006 α in ANC's #12, #10, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.0610396 -0.134061E+03 0.125E-01 0.41 0.0 T 2 -134.0609707 0.688834E-04 0.190E-01 0.45 1.0 T 3 -134.0611061 -0.135454E-03 0.454E-02 0.43 1.0 T 4 -134.0610903 0.158439E-04 0.325E-02 0.42 1.0 T 5 -134.0611080 -0.177266E-04 0.124E-02 0.43 1.0 T 6 -134.0611100 -0.194774E-05 0.284E-03 0.43 3.7 T 7 -134.0611101 -0.127776E-06 0.243E-03 0.43 4.4 T 8 -134.0611102 -0.921812E-07 0.128E-03 0.43 8.3 T 9 -134.0611102 -0.106829E-07 0.525E-04 0.43 20.2 T 10 -134.0611102 -0.372131E-08 0.309E-04 0.43 34.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.053 sec * total energy : -132.1028187 Eh change -0.7862695E-03 Eh gradient norm : 0.0070792 Eh/α predicted -0.6253372E-03 ( -20.47%) displ. norm : 0.6615017 α lambda -0.9859173E-03 maximum displ.: 0.3460516 α in ANC's #12, #10, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.0631119 -0.134063E+03 0.175E-01 0.43 0.0 T 2 -134.0626985 0.413422E-03 0.328E-01 0.52 1.0 T 3 -134.0633368 -0.638230E-03 0.485E-02 0.47 1.0 T 4 -134.0632643 0.724077E-04 0.517E-02 0.45 1.0 T 5 -134.0633413 -0.769333E-04 0.248E-02 0.47 1.0 T 6 -134.0633468 -0.551294E-05 0.434E-03 0.47 2.4 T 7 -134.0633471 -0.284196E-06 0.339E-03 0.47 3.1 T 8 -134.0633475 -0.451742E-06 0.140E-03 0.47 7.6 T 9 -134.0633476 -0.281177E-07 0.918E-04 0.47 11.5 T 10 -134.0633476 -0.718961E-08 0.438E-04 0.47 24.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.053 sec * total energy : -132.1036957 Eh change -0.8770452E-03 Eh gradient norm : 0.0090373 Eh/α predicted -0.7086747E-03 ( -19.20%) displ. norm : 0.7179217 α lambda -0.1230639E-02 maximum displ.: 0.3771218 α in ANC's #12, #2, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.0660293 -0.134066E+03 0.221E-01 0.48 0.0 T 2 -134.0647154 0.131390E-02 0.478E-01 0.60 1.0 T 3 -134.0665301 -0.181468E-02 0.591E-02 0.53 1.0 T 4 -134.0663796 0.150472E-03 0.853E-02 0.49 1.0 T 5 -134.0665547 -0.175016E-03 0.374E-02 0.51 1.0 T 6 -134.0665667 -0.120828E-04 0.775E-03 0.52 1.4 T 7 -134.0665689 -0.212350E-05 0.399E-03 0.52 2.7 T 8 -134.0665692 -0.383477E-06 0.193E-03 0.52 5.5 T 9 -134.0665693 -0.402908E-07 0.113E-03 0.52 9.3 T 10 -134.0665693 -0.137182E-07 0.561E-04 0.52 18.9 T 11 -134.0665693 -0.771777E-08 0.191E-04 0.52 55.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.053 sec * total energy : -132.1048163 Eh change -0.1120629E-02 Eh gradient norm : 0.0111114 Eh/α predicted -0.9324623E-03 ( -16.79%) displ. norm : 0.7182695 α lambda -0.1604817E-02 maximum displ.: 0.3654681 α in ANC's #12, #2, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.0706759 -0.134071E+03 0.241E-01 0.52 0.0 T 2 -134.0682033 0.247267E-02 0.571E-01 0.64 1.0 T 3 -134.0713950 -0.319168E-02 0.694E-02 0.57 1.0 T 4 -134.0711663 0.228680E-03 0.106E-01 0.53 1.0 T 5 -134.0714519 -0.285615E-03 0.436E-02 0.55 1.0 T 6 -134.0714691 -0.171888E-04 0.129E-02 0.56 1.0 T 7 -134.0714731 -0.400102E-05 0.416E-03 0.55 2.5 T 8 -134.0714733 -0.200222E-06 0.241E-03 0.55 4.4 T 9 -134.0714733 0.365503E-09 0.165E-03 0.55 6.4 T 10 -134.0714734 -0.870713E-07 0.692E-04 0.55 15.3 T 11 -134.0714734 -0.156386E-07 0.172E-04 0.55 61.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.053 sec * total energy : -132.1061551 Eh change -0.1338793E-02 Eh gradient norm : 0.0131606 Eh/α predicted -0.1216384E-02 ( -9.14%) displ. norm : 0.5878423 α lambda -0.1425026E-02 maximum displ.: 0.2938725 α in ANC's #2, #12, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.0730481 -0.134073E+03 0.181E-01 0.53 0.0 T 2 -134.0713421 0.170593E-02 0.439E-01 0.62 1.0 T 3 -134.0734616 -0.211947E-02 0.550E-02 0.56 1.0 T 4 -134.0733035 0.158085E-03 0.837E-02 0.55 1.0 T 5 -134.0734847 -0.181180E-03 0.261E-02 0.56 1.0 T 6 -134.0734922 -0.749218E-05 0.119E-02 0.56 1.0 T 7 -134.0734933 -0.114947E-05 0.308E-03 0.56 3.4 T 8 -134.0734934 -0.257241E-07 0.199E-03 0.56 5.3 T 9 -134.0734934 0.120623E-07 0.144E-03 0.56 7.4 T 10 -134.0734934 -0.730211E-07 0.477E-04 0.56 22.2 T 11 -134.0734934 -0.677167E-08 0.204E-04 0.56 52.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.053 sec * total energy : -132.1072260 Eh change -0.1070922E-02 Eh gradient norm : 0.0120672 Eh/α predicted -0.9587439E-03 ( -10.47%) displ. norm : 0.4346302 α lambda -0.9830252E-03 maximum displ.: 0.2306176 α in ANC's #2, #7, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.0707015 -0.134071E+03 0.946E-02 0.54 0.0 T 2 -134.0704336 0.267870E-03 0.182E-01 0.58 1.0 T 3 -134.0707750 -0.341424E-03 0.436E-02 0.56 1.0 T 4 -134.0707566 0.183929E-04 0.388E-02 0.55 1.0 T 5 -134.0707784 -0.217154E-04 0.129E-02 0.56 1.0 T 6 -134.0707807 -0.235385E-05 0.441E-03 0.56 2.4 T 7 -134.0707809 -0.201285E-06 0.231E-03 0.56 4.6 T 8 -134.0707810 -0.384889E-07 0.910E-04 0.56 11.6 T 9 -134.0707810 -0.172027E-07 0.681E-04 0.56 15.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1079704 Eh change -0.7443323E-03 Eh gradient norm : 0.0090641 Eh/α predicted -0.5843640E-03 ( -21.49%) displ. norm : 0.4165452 α lambda -0.8615510E-03 maximum displ.: 0.2250282 α in ANC's #7, #2, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.0702873 -0.134070E+03 0.834E-02 0.55 0.0 T 2 -134.0698731 0.414165E-03 0.190E-01 0.53 1.0 T 3 -134.0703718 -0.498745E-03 0.386E-02 0.55 1.0 T 4 -134.0703551 0.166939E-04 0.446E-02 0.55 1.0 T 5 -134.0703667 -0.115248E-04 0.230E-02 0.55 1.0 T 6 -134.0703772 -0.105742E-04 0.367E-03 0.55 2.9 T 7 -134.0703774 -0.201624E-06 0.166E-03 0.55 6.4 T 8 -134.0703775 -0.249193E-07 0.140E-03 0.55 7.6 T 9 -134.0703775 -0.500255E-07 0.598E-04 0.55 17.7 T 10 -134.0703775 -0.306215E-09 0.302E-04 0.55 35.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.053 sec * total energy : -132.1085562 Eh change -0.5858158E-03 Eh gradient norm : 0.0110182 Eh/α predicted -0.5055197E-03 ( -13.71%) displ. norm : 0.5781397 α lambda -0.1049575E-02 maximum displ.: 0.2981735 α in ANC's #2, #7, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.0555776 -0.134056E+03 0.111E-01 0.52 0.0 T 2 -134.0555129 0.647028E-04 0.156E-01 0.53 1.0 T 3 -134.0556300 -0.117073E-03 0.644E-02 0.52 1.0 T 4 -134.0556110 0.190063E-04 0.705E-02 0.53 1.0 T 5 -134.0556449 -0.339150E-04 0.114E-02 0.52 1.0 T 6 -134.0556468 -0.192449E-05 0.548E-03 0.52 1.9 T 7 -134.0556473 -0.442760E-06 0.287E-03 0.52 3.7 T 8 -134.0556473 -0.685139E-08 0.133E-03 0.52 8.0 T 9 -134.0556473 -0.368744E-07 0.810E-04 0.52 13.1 T 10 -134.0556473 -0.988237E-08 0.332E-04 0.52 31.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.053 sec * total energy : -132.1089450 Eh change -0.3888268E-03 Eh gradient norm : 0.0144279 Eh/α predicted -0.7001967E-03 ( 80.08%) displ. norm : 0.3260721 α lambda -0.7931908E-03 maximum displ.: 0.1398300 α in ANC's #7, #10, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.0637878 -0.134064E+03 0.101E-01 0.54 0.0 T 2 -134.0628183 0.969518E-03 0.298E-01 0.48 1.0 T 3 -134.0639316 -0.111337E-02 0.338E-02 0.52 1.0 T 4 -134.0639310 0.599254E-06 0.324E-02 0.52 1.0 T 5 -134.0639327 -0.170148E-05 0.162E-02 0.52 1.0 T 6 -134.0639387 -0.594943E-05 0.520E-03 0.52 2.0 T 7 -134.0639394 -0.725667E-06 0.130E-03 0.52 8.2 T 8 -134.0639394 -0.255091E-07 0.109E-03 0.52 9.7 T 9 -134.0639394 -0.803303E-08 0.513E-04 0.52 20.7 T 10 -134.0639394 -0.205924E-08 0.211E-04 0.52 50.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.053 sec * total energy : -132.1095147 Eh change -0.5696624E-03 Eh gradient norm : 0.0098988 Eh/α predicted -0.4387671E-03 ( -22.98%) displ. norm : 0.4321067 α lambda -0.7596472E-03 maximum displ.: 0.2309977 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.0711025 -0.134071E+03 0.891E-02 0.53 0.0 T 2 -134.0704613 0.641223E-03 0.236E-01 0.48 1.0 T 3 -134.0712056 -0.744316E-03 0.328E-02 0.51 1.0 T 4 -134.0711102 0.953937E-04 0.546E-02 0.52 1.0 T 5 -134.0712091 -0.989603E-04 0.161E-02 0.51 1.0 T 6 -134.0712124 -0.321709E-05 0.437E-03 0.51 2.4 T 7 -134.0712128 -0.445889E-06 0.133E-03 0.51 8.0 T 8 -134.0712128 -0.204200E-07 0.887E-04 0.51 12.0 T 9 -134.0712128 -0.165672E-07 0.597E-04 0.51 17.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1100127 Eh change -0.4980181E-03 Eh gradient norm : 0.0116314 Eh/α predicted -0.4507434E-03 ( -9.49%) displ. norm : 0.5231764 α lambda -0.6402662E-03 maximum displ.: 0.2760719 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.0750670 -0.134075E+03 0.815E-02 0.51 0.0 T 2 -134.0748149 0.252035E-03 0.169E-01 0.48 1.0 T 3 -134.0751130 -0.298083E-03 0.361E-02 0.50 1.0 T 4 -134.0750854 0.276658E-04 0.448E-02 0.51 1.0 T 5 -134.0751126 -0.271867E-04 0.111E-02 0.50 1.0 T 6 -134.0751146 -0.205976E-05 0.287E-03 0.50 3.7 T 7 -134.0751149 -0.279046E-06 0.102E-03 0.50 10.4 T 8 -134.0751149 -0.208605E-07 0.595E-04 0.50 17.8 T 9 -134.0751149 -0.620156E-08 0.529E-04 0.50 20.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.053 sec * total energy : -132.1104943 Eh change -0.4816155E-03 Eh gradient norm : 0.0070811 Eh/α predicted -0.4077618E-03 ( -15.33%) displ. norm : 0.5501088 α lambda -0.5485883E-03 maximum displ.: 0.3064588 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.0730580 -0.134073E+03 0.720E-02 0.48 0.0 T 2 -134.0729737 0.842605E-04 0.991E-02 0.46 1.0 T 3 -134.0730681 -0.944490E-04 0.493E-02 0.48 1.0 T 4 -134.0730513 0.168543E-04 0.443E-02 0.48 1.0 T 5 -134.0730759 -0.246382E-04 0.112E-02 0.48 1.0 T 6 -134.0730783 -0.238346E-05 0.239E-03 0.47 4.4 T 7 -134.0730786 -0.251283E-06 0.112E-03 0.48 9.5 T 8 -134.0730786 -0.246642E-07 0.732E-04 0.48 14.5 T 9 -134.0730786 -0.165616E-07 0.269E-04 0.48 39.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.053 sec * total energy : -132.1109653 Eh change -0.4710007E-03 Eh gradient norm : 0.0061669 Eh/α predicted -0.3573063E-03 ( -24.14%) displ. norm : 0.6111923 α lambda -0.6138599E-03 maximum displ.: 0.3423155 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.0706178 -0.134071E+03 0.747E-02 0.46 0.0 T 2 -134.0705454 0.723804E-04 0.921E-02 0.44 1.0 T 3 -134.0706204 -0.749123E-04 0.591E-02 0.46 1.0 T 4 -134.0706145 0.584677E-05 0.465E-02 0.46 1.0 T 5 -134.0706372 -0.227070E-04 0.142E-02 0.45 1.0 T 6 -134.0706404 -0.314035E-05 0.219E-03 0.45 4.8 T 7 -134.0706405 -0.127374E-06 0.103E-03 0.45 10.3 T 8 -134.0706405 -0.460398E-08 0.696E-04 0.45 15.2 T 9 -134.0706405 -0.161481E-07 0.281E-04 0.45 37.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1114678 Eh change -0.5024717E-03 Eh gradient norm : 0.0060152 Eh/α predicted -0.4215872E-03 ( -16.10%) displ. norm : 0.6642492 α lambda -0.5840794E-03 maximum displ.: 0.3675909 α in ANC's #2, #7, #1, ... * RMSD in coord.: 0.7814960 α energy gain -0.2927125E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9671205058136751E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010091 0.010258 0.010425 0.010467 0.010675 0.010909 0.011015 0.011366 0.011596 0.011630 0.011977 Highest eigenvalues 2.115176 2.152921 2.165097 2.222006 2.246678 2.249995 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.0673970 -0.134067E+03 0.845E-02 0.44 0.0 T 2 -134.0671855 0.211513E-03 0.135E-01 0.40 1.0 T 3 -134.0674273 -0.241834E-03 0.559E-02 0.43 1.0 T 4 -134.0673971 0.302393E-04 0.584E-02 0.43 1.0 T 5 -134.0674300 -0.329072E-04 0.197E-02 0.43 1.0 T 6 -134.0674378 -0.783866E-05 0.252E-03 0.42 4.2 T 7 -134.0674379 -0.366615E-07 0.123E-03 0.42 8.6 T 8 -134.0674379 -0.180372E-07 0.788E-04 0.42 13.5 T 9 -134.0674379 -0.142597E-08 0.596E-04 0.42 17.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.053 sec * total energy : -132.1119339 Eh change -0.4661070E-03 Eh gradient norm : 0.0073349 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0966638 α lambda -0.2284615E-03 maximum displ.: 0.0417833 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.0717809 -0.134072E+03 0.229E-02 0.43 0.0 T 2 -134.0717488 0.320750E-04 0.488E-02 0.42 1.0 T 3 -134.0717868 -0.379996E-04 0.118E-02 0.42 1.0 T 4 -134.0717819 0.489990E-05 0.152E-02 0.43 1.0 T 5 -134.0717867 -0.480088E-05 0.635E-03 0.43 1.7 T 6 -134.0717875 -0.753261E-06 0.140E-03 0.43 7.6 T 7 -134.0717875 -0.261028E-07 0.580E-04 0.43 18.3 T 8 -134.0717875 -0.479304E-08 0.244E-04 0.43 43.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.053 sec * total energy : -132.1121140 Eh change -0.1801512E-03 Eh gradient norm : 0.0030769 Eh/α predicted -0.1156821E-03 ( -35.79%) displ. norm : 0.2444769 α lambda -0.3156356E-03 maximum displ.: 0.1100217 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.0761699 -0.134076E+03 0.438E-02 0.43 0.0 T 2 -134.0760685 0.101470E-03 0.874E-02 0.41 1.0 T 3 -134.0761890 -0.120511E-03 0.242E-02 0.42 1.0 T 4 -134.0761809 0.807033E-05 0.262E-02 0.43 1.0 T 5 -134.0761876 -0.672920E-05 0.113E-02 0.42 1.0 T 6 -134.0761901 -0.250924E-05 0.205E-03 0.42 5.2 T 7 -134.0761902 -0.443499E-07 0.874E-04 0.42 12.1 T 8 -134.0761902 -0.107724E-07 0.444E-04 0.42 23.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.053 sec * total energy : -132.1123407 Eh change -0.2266380E-03 Eh gradient norm : 0.0040240 Eh/α predicted -0.1672541E-03 ( -26.20%) displ. norm : 0.2899299 α lambda -0.2334307E-03 maximum displ.: 0.1373951 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.0765791 -0.134077E+03 0.419E-02 0.42 0.0 T 2 -134.0765291 0.500555E-04 0.668E-02 0.40 1.0 T 3 -134.0765871 -0.579662E-04 0.278E-02 0.42 1.0 T 4 -134.0765868 0.223985E-06 0.258E-02 0.42 1.0 T 5 -134.0765886 -0.181319E-05 0.809E-03 0.42 1.3 T 6 -134.0765900 -0.131617E-05 0.157E-03 0.42 6.8 T 7 -134.0765900 -0.190191E-07 0.657E-04 0.42 16.1 T 8 -134.0765900 -0.399595E-08 0.374E-04 0.42 28.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.053 sec * total energy : -132.1125326 Eh change -0.1919501E-03 Eh gradient norm : 0.0061559 Eh/α predicted -0.1266004E-03 ( -34.05%) displ. norm : 0.4049135 α lambda -0.3006674E-03 maximum displ.: 0.1994053 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.0746288 -0.134075E+03 0.525E-02 0.41 0.0 T 2 -134.0745817 0.470797E-04 0.728E-02 0.39 1.0 T 3 -134.0746322 -0.505197E-04 0.365E-02 0.41 1.0 T 4 -134.0746361 -0.386986E-05 0.358E-02 0.40 1.0 T 5 -134.0746385 -0.240692E-05 0.754E-03 0.41 1.4 T 6 -134.0746396 -0.114147E-05 0.163E-03 0.40 6.5 T 7 -134.0746396 -0.170817E-07 0.708E-04 0.40 15.0 T 8 -134.0746396 -0.761133E-10 0.482E-04 0.40 22.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.053 sec * total energy : -132.1127830 Eh change -0.2503184E-03 Eh gradient norm : 0.0058280 Eh/α predicted -0.1749823E-03 ( -30.10%) displ. norm : 0.4632552 α lambda -0.3145741E-03 maximum displ.: 0.2412877 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.0720555 -0.134072E+03 0.563E-02 0.39 0.0 T 2 -134.0720130 0.424384E-04 0.748E-02 0.38 1.0 T 3 -134.0720568 -0.437319E-04 0.386E-02 0.39 1.0 T 4 -134.0720602 -0.340949E-05 0.418E-02 0.39 1.0 T 5 -134.0720647 -0.451942E-05 0.622E-03 0.39 1.7 T 6 -134.0720655 -0.817356E-06 0.167E-03 0.39 6.4 T 7 -134.0720655 -0.858930E-08 0.804E-04 0.39 13.2 T 8 -134.0720655 0.991491E-09 0.517E-04 0.39 20.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.053 sec * total energy : -132.1130394 Eh change -0.2564820E-03 Eh gradient norm : 0.0038939 Eh/α predicted -0.1910423E-03 ( -25.51%) displ. norm : 0.4480366 α lambda -0.2709190E-03 maximum displ.: 0.2478750 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.0709919 -0.134071E+03 0.537E-02 0.38 0.0 T 2 -134.0709341 0.577819E-04 0.811E-02 0.36 1.0 T 3 -134.0709975 -0.634069E-04 0.351E-02 0.38 1.0 T 4 -134.0709980 -0.511279E-06 0.390E-02 0.38 1.0 T 5 -134.0710026 -0.451699E-05 0.658E-03 0.38 1.6 T 6 -134.0710035 -0.956907E-06 0.158E-03 0.38 6.7 T 7 -134.0710035 0.330647E-08 0.944E-04 0.38 11.2 T 8 -134.0710035 -0.880911E-08 0.438E-04 0.38 24.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.053 sec * total energy : -132.1132641 Eh change -0.2246625E-03 Eh gradient norm : 0.0032255 Eh/α predicted -0.1626547E-03 ( -27.60%) displ. norm : 0.4299878 α lambda -0.2522077E-03 maximum displ.: 0.2487836 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.0716351 -0.134072E+03 0.541E-02 0.37 0.0 T 2 -134.0715201 0.115006E-03 0.106E-01 0.35 1.0 T 3 -134.0716523 -0.132284E-03 0.287E-02 0.36 1.0 T 4 -134.0716439 0.848558E-05 0.374E-02 0.37 1.0 T 5 -134.0716522 -0.831545E-05 0.949E-03 0.37 1.1 T 6 -134.0716542 -0.206913E-05 0.186E-03 0.36 5.7 T 7 -134.0716543 -0.826088E-08 0.950E-04 0.36 11.2 T 8 -134.0716543 -0.872134E-08 0.447E-04 0.36 23.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.053 sec * total energy : -132.1134807 Eh change -0.2165734E-03 Eh gradient norm : 0.0042258 Eh/α predicted -0.1494192E-03 ( -31.01%) displ. norm : 0.4610228 α lambda -0.2782496E-03 maximum displ.: 0.2737651 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.0733770 -0.134073E+03 0.628E-02 0.36 0.0 T 2 -134.0731076 0.269382E-03 0.155E-01 0.32 1.0 T 3 -134.0734150 -0.307347E-03 0.273E-02 0.35 1.0 T 4 -134.0733958 0.191218E-04 0.405E-02 0.35 1.0 T 5 -134.0734118 -0.159445E-04 0.147E-02 0.35 1.0 T 6 -134.0734166 -0.481788E-05 0.248E-03 0.35 4.3 T 7 -134.0734167 -0.520779E-07 0.101E-03 0.35 10.5 T 8 -134.0734167 -0.104190E-07 0.562E-04 0.35 18.9 T 9 -134.0734167 -0.872677E-08 0.397E-04 0.35 26.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.053 sec * total energy : -132.1137235 Eh change -0.2428777E-03 Eh gradient norm : 0.0049318 Eh/α predicted -0.1686959E-03 ( -30.54%) displ. norm : 0.5266261 α lambda -0.3151037E-03 maximum displ.: 0.3163917 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.0751002 -0.134075E+03 0.763E-02 0.34 0.0 T 2 -134.0745009 0.599329E-03 0.222E-01 0.29 1.0 T 3 -134.0751728 -0.671884E-03 0.305E-02 0.32 1.0 T 4 -134.0751377 0.350581E-04 0.474E-02 0.34 1.0 T 5 -134.0751681 -0.303557E-04 0.210E-02 0.33 1.0 T 6 -134.0751781 -0.100102E-04 0.338E-03 0.32 3.1 T 7 -134.0751782 -0.110150E-06 0.119E-03 0.32 8.9 T 8 -134.0751782 -0.217117E-07 0.722E-04 0.33 14.7 T 9 -134.0751782 -0.120692E-07 0.466E-04 0.33 22.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1139994 Eh change -0.2758601E-03 Eh gradient norm : 0.0046537 Eh/α predicted -0.2012491E-03 ( -27.05%) displ. norm : 0.5897618 α lambda -0.3325582E-03 maximum displ.: 0.3565541 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.0760254 -0.134076E+03 0.905E-02 0.32 0.0 T 2 -134.0748117 0.121366E-02 0.302E-01 0.25 1.0 T 3 -134.0761467 -0.133496E-02 0.351E-02 0.29 1.0 T 4 -134.0760928 0.538747E-04 0.554E-02 0.31 1.0 T 5 -134.0761408 -0.480240E-04 0.268E-02 0.30 1.0 T 6 -134.0761582 -0.173501E-04 0.407E-03 0.29 2.6 T 7 -134.0761583 -0.164077E-06 0.134E-03 0.30 7.9 T 8 -134.0761584 -0.264561E-07 0.869E-04 0.30 12.2 T 9 -134.0761584 -0.707956E-08 0.596E-04 0.30 17.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.053 sec * total energy : -132.1142914 Eh change -0.2919990E-03 Eh gradient norm : 0.0036846 Eh/α predicted -0.2241159E-03 ( -23.25%) displ. norm : 0.6374370 α lambda -0.3334922E-03 maximum displ.: 0.3859177 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.0759127 -0.134076E+03 0.106E-01 0.29 0.0 T 2 -134.0734191 0.249362E-02 0.413E-01 0.19 1.0 T 3 -134.0761012 -0.268211E-02 0.393E-02 0.25 1.0 T 4 -134.0760389 0.622939E-04 0.608E-02 0.27 1.0 T 5 -134.0760946 -0.556986E-04 0.290E-02 0.27 1.0 T 6 -134.0761162 -0.216276E-04 0.484E-03 0.26 2.2 T 7 -134.0761165 -0.322579E-06 0.177E-03 0.26 6.0 T 8 -134.0761166 -0.364582E-07 0.109E-03 0.26 9.7 T 9 -134.0761166 -0.940474E-08 0.738E-04 0.26 14.4 T 10 -134.0761166 -0.145452E-07 0.282E-04 0.26 37.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.053 sec * total energy : -132.1145890 Eh change -0.2975504E-03 Eh gradient norm : 0.0029934 Eh/α predicted -0.2345039E-03 ( -21.19%) displ. norm : 0.6996766 α lambda -0.3522712E-03 maximum displ.: 0.4237326 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.0751584 -0.134075E+03 0.129E-01 0.25 0.0 T 2 -134.0684105 0.674791E-02 0.640E-01 0.13 1.0 T 3 -134.0754667 -0.705618E-02 0.467E-02 0.20 1.0 T 4 -134.0754267 0.399370E-04 0.631E-02 0.22 1.0 T 5 -134.0754547 -0.279502E-04 0.273E-02 0.22 1.0 T 6 -134.0754738 -0.191082E-04 0.672E-03 0.21 1.6 T 7 -134.0754751 -0.129784E-05 0.260E-03 0.21 4.1 T 8 -134.0754752 -0.123717E-06 0.155E-03 0.21 6.8 T 9 -134.0754752 -0.198408E-07 0.974E-04 0.21 10.9 T 10 -134.0754752 -0.263219E-07 0.450E-04 0.21 23.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.053 sec * total energy : -132.1149133 Eh change -0.3243087E-03 Eh gradient norm : 0.0036215 Eh/α predicted -0.2623635E-03 ( -19.10%) displ. norm : 0.7998163 α lambda -0.4303074E-03 maximum displ.: 0.4846488 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.0740802 -0.134074E+03 0.150E-01 0.21 0.0 T 2 -134.0572980 0.167822E-01 0.958E-01 0.05 1.0 T 3 -134.0744641 -0.171661E-01 0.734E-02 0.16 1.0 T 4 -134.0744586 0.547029E-05 0.687E-02 0.16 1.0 T 5 -134.0744618 -0.316883E-05 0.297E-02 0.17 1.0 T 6 -134.0744831 -0.212862E-04 0.865E-03 0.16 1.2 T 7 -134.0744849 -0.182081E-05 0.419E-03 0.16 2.5 T 8 -134.0744849 0.146347E-07 0.251E-03 0.16 4.2 T 9 -134.0744850 -0.106086E-06 0.131E-03 0.16 8.1 T 10 -134.0744850 -0.389378E-07 0.789E-04 0.16 13.4 T 11 -134.0744850 -0.175508E-07 0.438E-04 0.16 24.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.053 sec * total energy : -132.1153678 Eh change -0.4545205E-03 Eh gradient norm : 0.0065898 Eh/α predicted -0.3527908E-03 ( -22.38%) displ. norm : 0.7772747 α lambda -0.5476765E-03 maximum displ.: 0.4697849 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.0715850 -0.134072E+03 0.110E-01 0.17 0.0 T 2 -134.0713935 0.191509E-03 0.171E-01 0.13 1.0 T 3 -134.0715815 -0.187997E-03 0.927E-02 0.17 1.0 T 4 -134.0716213 -0.397854E-04 0.729E-02 0.15 1.0 T 5 -134.0716278 -0.652967E-05 0.416E-02 0.17 1.0 T 6 -134.0716600 -0.321420E-04 0.590E-03 0.15 1.8 T 7 -134.0716608 -0.883916E-06 0.249E-03 0.15 4.3 T 8 -134.0716608 -0.596916E-08 0.241E-03 0.15 4.4 T 9 -134.0716609 -0.765111E-07 0.727E-04 0.15 14.6 T 10 -134.0716609 0.641253E-08 0.852E-04 0.15 12.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.1160258 Eh change -0.6579885E-03 Eh gradient norm : 0.0122492 Eh/α predicted -0.4392858E-03 ( -33.24%) displ. norm : 0.6473860 α lambda -0.8749375E-03 maximum displ.: 0.3915292 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.0699900 -0.134070E+03 0.197E-01 0.19 0.0 T 2 -134.0676529 0.233706E-02 0.490E-01 0.36 1.0 T 3 -134.0704188 -0.276588E-02 0.728E-02 0.25 1.0 T 4 -134.0697639 0.654905E-03 0.160E-01 0.18 1.0 T 5 -134.0705250 -0.761120E-03 0.448E-02 0.23 1.0 T 6 -134.0705553 -0.303200E-04 0.147E-02 0.22 1.0 T 7 -134.0705601 -0.472710E-05 0.473E-03 0.22 2.2 T 8 -134.0705603 -0.256452E-06 0.277E-03 0.22 3.8 T 9 -134.0705604 -0.337548E-07 0.151E-03 0.22 7.0 T 10 -134.0705604 -0.561102E-07 0.541E-04 0.22 19.6 T 11 -134.0705604 -0.536286E-08 0.363E-04 0.22 29.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.053 sec * total energy : -132.1169469 Eh change -0.9211350E-03 Eh gradient norm : 0.0160563 Eh/α predicted -0.6208164E-03 ( -32.60%) displ. norm : 0.5325221 α lambda -0.9473789E-03 maximum displ.: 0.3167991 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.0676837 -0.134068E+03 0.230E-01 0.26 0.0 T 2 -134.0640714 0.361231E-02 0.619E-01 0.46 1.0 T 3 -134.0683194 -0.424803E-02 0.915E-02 0.34 1.0 T 4 -134.0681532 0.166223E-03 0.113E-01 0.27 1.0 T 5 -134.0685238 -0.370574E-03 0.471E-02 0.29 1.0 T 6 -134.0685453 -0.215693E-04 0.128E-02 0.31 1.0 T 7 -134.0685540 -0.869375E-05 0.295E-03 0.30 3.6 T 8 -134.0685542 -0.117931E-06 0.146E-03 0.30 7.3 T 9 -134.0685542 -0.316966E-07 0.848E-04 0.30 12.5 T 10 -134.0685542 0.369576E-08 0.748E-04 0.30 14.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.1178138 Eh change -0.8669200E-03 Eh gradient norm : 0.0161450 Eh/α predicted -0.6080213E-03 ( -29.86%) displ. norm : 0.7113383 α lambda -0.4210475E-02 maximum displ.: 0.1940670 α in ANC's #50, #83, #23, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.0751610 -0.134075E+03 0.940E-01 0.60 0.0 T 2 -134.0308942 0.442668E-01 0.234E+00 1.04 1.0 T 3 -134.0862484 -0.553542E-01 0.287E-01 0.73 1.0 T 4 -134.0873936 -0.114523E-02 0.249E-01 0.64 1.0 T 5 -134.0880115 -0.617851E-03 0.210E-01 0.64 1.0 T 6 -134.0890497 -0.103828E-02 0.315E-02 0.67 1.0 T 7 -134.0890740 -0.242546E-04 0.130E-02 0.67 1.0 T 8 -134.0890768 -0.278925E-05 0.695E-03 0.67 1.5 T 9 -134.0890772 -0.375161E-06 0.433E-03 0.67 2.4 T 10 -134.0890772 -0.536638E-07 0.261E-03 0.67 4.1 T 11 -134.0890773 -0.952037E-07 0.124E-03 0.67 8.6 T 12 -134.0890773 -0.265553E-07 0.493E-04 0.67 21.5 T 13 -134.0890773 -0.204037E-08 0.287E-04 0.67 37.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.053 sec * total energy : -132.1178248 Eh change -0.1095896E-04 Eh gradient norm : 0.0299023 Eh/α predicted -0.3170500E-02 (*******%) displ. norm : 0.2965733 α lambda -0.3385356E-02 maximum displ.: 0.1044673 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.0729762 -0.134073E+03 0.339E-01 0.58 0.0 T 2 -134.0599187 0.130574E-01 0.105E+00 0.43 1.0 T 3 -134.0745114 -0.145927E-01 0.808E-02 0.53 1.0 T 4 -134.0744872 0.241900E-04 0.886E-02 0.52 1.0 T 5 -134.0745339 -0.467384E-04 0.165E-02 0.52 1.0 T 6 -134.0745402 -0.629232E-05 0.123E-02 0.52 1.0 T 7 -134.0745409 -0.720329E-06 0.601E-03 0.52 1.8 T 8 -134.0745410 -0.112345E-06 0.245E-03 0.52 4.3 T 9 -134.0745411 -0.618320E-07 0.173E-03 0.52 6.1 T 10 -134.0745412 -0.638946E-07 0.512E-04 0.52 20.7 T 11 -134.0745412 -0.173054E-08 0.300E-04 0.52 35.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.053 sec * total energy : -132.1195449 Eh change -0.1720079E-02 Eh gradient norm : 0.0074948 Eh/α predicted -0.1841562E-02 ( 7.06%) displ. norm : 0.4674366 α lambda -0.4205394E-03 maximum displ.: 0.2441062 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.0682052 -0.134068E+03 0.761E-02 0.54 0.0 T 2 -134.0678296 0.375662E-03 0.174E-01 0.58 1.0 T 3 -134.0682727 -0.443154E-03 0.290E-02 0.55 1.0 T 4 -134.0681919 0.807955E-04 0.470E-02 0.54 1.0 T 5 -134.0682751 -0.831751E-04 0.115E-02 0.55 1.0 T 6 -134.0682765 -0.138789E-05 0.224E-03 0.55 4.7 T 7 -134.0682765 -0.248474E-07 0.111E-03 0.55 9.6 T 8 -134.0682765 -0.409693E-08 0.613E-04 0.55 17.3 T 9 -134.0682765 -0.259163E-08 0.454E-04 0.55 23.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1198602 Eh change -0.3153165E-03 Eh gradient norm : 0.0081060 Eh/α predicted -0.2562130E-03 ( -18.74%) displ. norm : 0.4476262 α lambda -0.7373505E-03 maximum displ.: 0.1893764 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.0708754 -0.134071E+03 0.802E-02 0.54 0.0 T 2 -134.0707478 0.127569E-03 0.146E-01 0.52 1.0 T 3 -134.0709076 -0.159723E-03 0.373E-02 0.54 1.0 T 4 -134.0709050 0.259184E-05 0.348E-02 0.53 1.0 T 5 -134.0709110 -0.607395E-05 0.168E-02 0.53 1.0 T 6 -134.0709137 -0.269626E-05 0.456E-03 0.53 2.3 T 7 -134.0709141 -0.359002E-06 0.197E-03 0.53 5.4 T 8 -134.0709141 -0.276989E-07 0.891E-04 0.53 11.9 T 9 -134.0709141 -0.816925E-08 0.645E-04 0.53 16.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.053 sec * total energy : -132.1202763 Eh change -0.4160939E-03 Eh gradient norm : 0.0097350 Eh/α predicted -0.4425505E-03 ( 6.36%) displ. norm : 0.5358815 α lambda -0.5646131E-03 maximum displ.: 0.2474679 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -134.0714566 -0.134071E+03 0.114E-01 0.55 0.0 T 2 -134.0707333 0.723337E-03 0.265E-01 0.61 1.0 T 3 -134.0715957 -0.862418E-03 0.382E-02 0.57 1.0 T 4 -134.0715412 0.544725E-04 0.566E-02 0.56 1.0 T 5 -134.0715957 -0.545380E-04 0.145E-02 0.57 1.0 T 6 -134.0716000 -0.420906E-05 0.450E-03 0.57 2.4 T 7 -134.0716000 -0.681831E-07 0.152E-03 0.57 7.0 T 8 -134.0716000 -0.221240E-07 0.906E-04 0.57 11.7 T 9 -134.0716001 -0.861993E-08 0.522E-04 0.57 20.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.053 sec * total energy : -132.1206687 Eh change -0.3924523E-03 Eh gradient norm : 0.0081143 Eh/α predicted -0.3633800E-03 ( -7.41%) displ. norm : 0.5299569 α lambda -0.5214796E-03 maximum displ.: 0.2357869 α in ANC's #1, #5, #3, ... * RMSD in coord.: 1.0139015 α energy gain -0.9200943E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9582284234687960E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010136 0.010200 0.010333 0.010484 0.010743 0.010992 0.011052 0.011238 0.011596 0.011752 0.012167 Highest eigenvalues 2.079172 2.153025 2.166428 2.227650 2.247736 2.250955 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -134.0750143 -0.134075E+03 0.837E-02 0.58 0.0 T 2 -134.0748246 0.189636E-03 0.154E-01 0.61 1.0 T 3 -134.0750527 -0.228106E-03 0.379E-02 0.59 1.0 T 4 -134.0750402 0.125785E-04 0.485E-02 0.59 1.0 T 5 -134.0750537 -0.135119E-04 0.839E-03 0.59 1.3 T 6 -134.0750554 -0.170983E-05 0.344E-03 0.59 3.1 T 7 -134.0750555 -0.156152E-06 0.129E-03 0.59 8.2 T 8 -134.0750555 0.866802E-08 0.963E-04 0.59 11.0 T 9 -134.0750555 -0.138383E-07 0.477E-04 0.59 22.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.053 sec * total energy : -132.1210602 Eh change -0.3914339E-03 Eh gradient norm : 0.0074776 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0917934 α lambda -0.2216933E-03 maximum displ.: 0.0626976 α in ANC's #3, #1, #18, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -134.0788681 -0.134079E+03 0.314E-02 0.59 0.0 T 2 -134.0788082 0.598500E-04 0.706E-02 0.58 1.0 T 3 -134.0788793 -0.710733E-04 0.128E-02 0.59 1.0 T 4 -134.0788705 0.884870E-05 0.154E-02 0.59 1.0 T 5 -134.0788795 -0.901199E-05 0.417E-03 0.59 2.5 T 6 -134.0788797 -0.233542E-06 0.157E-03 0.59 6.8 T 7 -134.0788797 -0.603615E-08 0.637E-04 0.59 16.6 T 8 -134.0788797 -0.472593E-08 0.285E-04 0.59 37.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.053 sec * total energy : -132.1212344 Eh change -0.1742671E-03 Eh gradient norm : 0.0034006 Eh/α predicted -0.1131993E-03 ( -35.04%) displ. norm : 0.1916603 α lambda -0.2421535E-03 maximum displ.: 0.1353872 α in ANC's #3, #1, #18, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -134.0822980 -0.134082E+03 0.594E-02 0.58 0.0 T 2 -134.0820782 0.219765E-03 0.142E-01 0.56 1.0 T 3 -134.0823355 -0.257261E-03 0.204E-02 0.57 1.0 T 4 -134.0823129 0.225630E-04 0.247E-02 0.58 1.0 T 5 -134.0823359 -0.229742E-04 0.604E-03 0.57 1.8 T 6 -134.0823362 -0.238290E-06 0.257E-03 0.57 4.1 T 7 -134.0823362 -0.419935E-07 0.946E-04 0.57 11.2 T 8 -134.0823362 -0.639719E-08 0.467E-04 0.57 22.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.053 sec * total energy : -132.1214090 Eh change -0.1745970E-03 Eh gradient norm : 0.0034963 Eh/α predicted -0.1255294E-03 ( -28.10%) displ. norm : 0.2020647 α lambda -0.1547999E-03 maximum displ.: 0.1460339 α in ANC's #3, #1, #18, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -134.0830662 -0.134083E+03 0.530E-02 0.57 0.0 T 2 -134.0829161 0.150123E-03 0.123E-01 0.55 1.0 T 3 -134.0830915 -0.175448E-03 0.185E-02 0.56 1.0 T 4 -134.0830792 0.123053E-04 0.185E-02 0.57 1.0 T 5 -134.0830916 -0.124208E-04 0.500E-03 0.56 2.1 T 6 -134.0830919 -0.237672E-06 0.192E-03 0.56 5.5 T 7 -134.0830919 -0.154826E-07 0.747E-04 0.56 14.2 T 8 -134.0830919 -0.467472E-08 0.357E-04 0.56 29.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.053 sec * total energy : -132.1215416 Eh change -0.1325816E-03 Eh gradient norm : 0.0046038 Eh/α predicted -0.8056085E-04 ( -39.24%) displ. norm : 0.2433527 α lambda -0.1795519E-03 maximum displ.: 0.1710245 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -134.0824839 -0.134082E+03 0.551E-02 0.56 0.0 T 2 -134.0823569 0.126979E-03 0.119E-01 0.54 1.0 T 3 -134.0825049 -0.148041E-03 0.210E-02 0.55 1.0 T 4 -134.0824987 0.619665E-05 0.171E-02 0.55 1.0 T 5 -134.0825053 -0.655391E-05 0.446E-03 0.55 2.4 T 6 -134.0825055 -0.178186E-06 0.149E-03 0.55 7.1 T 7 -134.0825055 -0.188623E-07 0.656E-04 0.55 16.1 T 8 -134.0825055 -0.256512E-08 0.334E-04 0.55 31.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.053 sec * total energy : -132.1217044 Eh change -0.1627754E-03 Eh gradient norm : 0.0039982 Eh/α predicted -0.9509339E-04 ( -41.58%) displ. norm : 0.3177470 α lambda -0.2286827E-03 maximum displ.: 0.2180126 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -134.0812687 -0.134081E+03 0.608E-02 0.55 0.0 T 2 -134.0811728 0.959015E-04 0.112E-01 0.53 1.0 T 3 -134.0812838 -0.111062E-03 0.284E-02 0.54 1.0 T 4 -134.0812821 0.168671E-05 0.211E-02 0.54 1.0 T 5 -134.0812855 -0.336830E-05 0.481E-03 0.54 2.2 T 6 -134.0812859 -0.355942E-06 0.142E-03 0.54 7.5 T 7 -134.0812859 -0.171568E-07 0.789E-04 0.54 13.4 T 8 -134.0812859 -0.216835E-08 0.372E-04 0.54 28.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.053 sec * total energy : -132.1219103 Eh change -0.2059384E-03 Eh gradient norm : 0.0034354 Eh/α predicted -0.1258881E-03 ( -38.87%) displ. norm : 0.3828632 α lambda -0.2560465E-03 maximum displ.: 0.2590317 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -134.0800329 -0.134080E+03 0.632E-02 0.54 0.0 T 2 -134.0799910 0.418640E-04 0.856E-02 0.53 1.0 T 3 -134.0800352 -0.442540E-04 0.391E-02 0.54 1.0 T 4 -134.0800385 -0.325405E-05 0.238E-02 0.54 1.0 T 5 -134.0800418 -0.328494E-05 0.457E-03 0.54 2.3 T 6 -134.0800421 -0.310423E-06 0.158E-03 0.54 6.7 T 7 -134.0800421 -0.172028E-07 0.951E-04 0.54 11.1 T 8 -134.0800421 -0.255548E-08 0.419E-04 0.54 25.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.053 sec * total energy : -132.1221395 Eh change -0.2291964E-03 Eh gradient norm : 0.0045340 Eh/α predicted -0.1467918E-03 ( -35.95%) displ. norm : 0.4263815 α lambda -0.2701762E-03 maximum displ.: 0.2866379 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -134.0791515 -0.134079E+03 0.641E-02 0.54 0.0 T 2 -134.0791455 0.599401E-05 0.554E-02 0.54 1.0 T 3 -134.0791415 0.398490E-05 0.543E-02 0.54 1.0 T 4 -134.0791502 -0.875512E-05 0.230E-02 0.54 1.0 T 5 -134.0791550 -0.475329E-05 0.389E-03 0.54 2.7 T 6 -134.0791552 -0.204217E-06 0.192E-03 0.54 5.5 T 7 -134.0791552 -0.272139E-07 0.102E-03 0.54 10.4 T 8 -134.0791552 -0.492966E-08 0.489E-04 0.54 21.7 T 9 -134.0791552 -0.531236E-08 0.191E-04 0.54 55.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1223834 Eh change -0.2438776E-03 Eh gradient norm : 0.0056918 Eh/α predicted -0.1596482E-03 ( -34.54%) displ. norm : 0.4895049 α lambda -0.3076219E-03 maximum displ.: 0.3287870 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -134.0787534 -0.134079E+03 0.704E-02 0.55 0.0 T 2 -134.0787522 0.115691E-05 0.465E-02 0.55 1.0 T 3 -134.0787279 0.243458E-04 0.612E-02 0.54 1.0 T 4 -134.0787497 -0.218053E-04 0.288E-02 0.55 1.0 T 5 -134.0787566 -0.695458E-05 0.277E-03 0.55 3.8 T 6 -134.0787567 -0.994110E-07 0.204E-03 0.55 5.2 T 7 -134.0787567 -0.159094E-07 0.119E-03 0.55 8.9 T 8 -134.0787567 -0.469811E-08 0.543E-04 0.55 19.5 T 9 -134.0787567 -0.784908E-08 0.169E-04 0.55 62.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1226634 Eh change -0.2800180E-03 Eh gradient norm : 0.0058882 Eh/α predicted -0.1906668E-03 ( -31.91%) displ. norm : 0.5926588 α lambda -0.3748519E-03 maximum displ.: 0.3998731 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -134.0786906 -0.134079E+03 0.841E-02 0.56 0.0 T 2 -134.0786745 0.161739E-04 0.641E-02 0.56 1.0 T 3 -134.0786139 0.605756E-04 0.910E-02 0.55 1.0 T 4 -134.0786938 -0.798624E-04 0.350E-02 0.56 1.0 T 5 -134.0786973 -0.349860E-05 0.316E-03 0.56 3.4 T 6 -134.0786974 -0.132286E-06 0.215E-03 0.56 4.9 T 7 -134.0786974 -0.170484E-07 0.138E-03 0.56 7.7 T 8 -134.0786974 -0.305894E-08 0.599E-04 0.56 17.7 T 9 -134.0786974 -0.104556E-07 0.199E-04 0.56 53.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1230060 Eh change -0.3426018E-03 Eh gradient norm : 0.0050041 Eh/α predicted -0.2532604E-03 ( -26.08%) displ. norm : 0.6964390 α lambda -0.4357489E-03 maximum displ.: 0.4730688 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -134.0788316 -0.134079E+03 0.980E-02 0.57 0.0 T 2 -134.0788030 0.286531E-04 0.807E-02 0.58 1.0 T 3 -134.0787542 0.488251E-04 0.100E-01 0.56 1.0 T 4 -134.0788366 -0.823793E-04 0.376E-02 0.57 1.0 T 5 -134.0788413 -0.475214E-05 0.351E-03 0.57 3.0 T 6 -134.0788415 -0.239890E-06 0.224E-03 0.57 4.7 T 7 -134.0788416 -0.176184E-07 0.164E-03 0.57 6.5 T 8 -134.0788416 -0.110519E-07 0.668E-04 0.57 15.9 T 9 -134.0788416 -0.117667E-07 0.275E-04 0.57 38.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1233950 Eh change -0.3889915E-03 Eh gradient norm : 0.0038932 Eh/α predicted -0.3235507E-03 ( -16.82%) displ. norm : 0.7394601 α lambda -0.4333100E-03 maximum displ.: 0.5057308 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -134.0793747 -0.134079E+03 0.104E-01 0.59 0.0 T 2 -134.0793586 0.160549E-04 0.788E-02 0.59 1.0 T 3 -134.0792955 0.630537E-04 0.108E-01 0.58 1.0 T 4 -134.0793766 -0.810932E-04 0.356E-02 0.59 1.0 T 5 -134.0793826 -0.598046E-05 0.341E-03 0.59 3.1 T 6 -134.0793829 -0.296909E-06 0.197E-03 0.59 5.4 T 7 -134.0793829 -0.918462E-08 0.169E-03 0.59 6.3 T 8 -134.0793829 -0.150086E-07 0.591E-04 0.59 17.9 T 9 -134.0793829 -0.836420E-08 0.245E-04 0.59 43.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1237776 Eh change -0.3825914E-03 Eh gradient norm : 0.0038394 Eh/α predicted -0.3351264E-03 ( -12.41%) displ. norm : 0.7637769 α lambda -0.4144480E-03 maximum displ.: 0.5245608 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -134.0801919 -0.134080E+03 0.108E-01 0.60 0.0 T 2 -134.0801908 0.103469E-05 0.711E-02 0.60 1.0 T 3 -134.0801527 0.381244E-04 0.102E-01 0.59 1.0 T 4 -134.0801969 -0.441683E-04 0.901E-03 0.60 1.2 T 5 -134.0801981 -0.117570E-05 0.424E-03 0.60 2.5 T 6 -134.0801982 -0.983194E-07 0.224E-03 0.60 4.7 T 7 -134.0801982 -0.247832E-07 0.167E-03 0.60 6.4 T 8 -134.0801982 -0.679759E-08 0.646E-04 0.60 16.4 T 9 -134.0801982 -0.802893E-08 0.247E-04 0.60 43.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1241497 Eh change -0.3721381E-03 Eh gradient norm : 0.0041855 Eh/α predicted -0.3281113E-03 ( -11.83%) displ. norm : 0.7902707 α lambda -0.4049175E-03 maximum displ.: 0.5441450 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -134.0810010 -0.134081E+03 0.114E-01 0.60 0.0 T 2 -134.0809853 0.157112E-04 0.807E-02 0.59 1.0 T 3 -134.0808593 0.125979E-03 0.129E-01 0.61 1.0 T 4 -134.0810047 -0.145392E-03 0.301E-02 0.60 1.0 T 5 -134.0810102 -0.546281E-05 0.692E-03 0.60 1.5 T 6 -134.0810106 -0.410721E-06 0.191E-03 0.60 5.5 T 7 -134.0810106 -0.151267E-07 0.140E-03 0.60 7.5 T 8 -134.0810106 -0.640463E-08 0.941E-04 0.60 11.3 T 9 -134.0810106 -0.933466E-08 0.422E-04 0.60 25.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1245090 Eh change -0.3592315E-03 Eh gradient norm : 0.0039834 Eh/α predicted -0.3289006E-03 ( -8.44%) displ. norm : 0.7798774 α lambda -0.3742894E-03 maximum displ.: 0.5370387 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -134.0824292 -0.134082E+03 0.115E-01 0.60 0.0 T 2 -134.0823682 0.609309E-04 0.103E-01 0.59 1.0 T 3 -134.0823390 0.291957E-04 0.113E-01 0.61 1.0 T 4 -134.0824317 -0.926636E-04 0.304E-02 0.60 1.0 T 5 -134.0824461 -0.144060E-04 0.843E-03 0.60 1.3 T 6 -134.0824466 -0.467122E-06 0.210E-03 0.60 5.0 T 7 -134.0824466 -0.345059E-07 0.137E-03 0.60 7.7 T 8 -134.0824466 -0.280036E-08 0.977E-04 0.60 10.9 T 9 -134.0824466 -0.904302E-08 0.533E-04 0.60 19.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1248361 Eh change -0.3271366E-03 Eh gradient norm : 0.0028149 Eh/α predicted -0.3009683E-03 ( -8.00%) displ. norm : 0.7895572 α lambda -0.3361710E-03 maximum displ.: 0.5440685 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -134.0815878 -0.134082E+03 0.121E-01 0.60 0.0 T 2 -134.0815137 0.740671E-04 0.113E-01 0.58 1.0 T 3 -134.0815080 0.575565E-05 0.114E-01 0.61 1.0 T 4 -134.0815912 -0.832390E-04 0.296E-02 0.60 1.0 T 5 -134.0816069 -0.157059E-04 0.781E-03 0.59 1.4 T 6 -134.0816074 -0.459970E-06 0.220E-03 0.59 4.8 T 7 -134.0816074 -0.232910E-07 0.140E-03 0.59 7.6 T 8 -134.0816074 0.148777E-07 0.954E-04 0.59 11.1 T 9 -134.0816074 -0.178087E-07 0.565E-04 0.59 18.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1251246 Eh change -0.2884468E-03 Eh gradient norm : 0.0035558 Eh/α predicted -0.2728726E-03 ( -5.40%) displ. norm : 0.7201822 α lambda -0.3496147E-03 maximum displ.: 0.4786413 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -134.0880356 -0.134088E+03 0.118E-01 0.60 0.0 T 2 -134.0878074 0.228156E-03 0.162E-01 0.57 1.0 T 3 -134.0880534 -0.246012E-03 0.775E-02 0.60 1.0 T 4 -134.0880331 0.203151E-04 0.448E-02 0.60 1.0 T 5 -134.0880796 -0.465017E-04 0.103E-02 0.59 1.0 T 6 -134.0880809 -0.134694E-05 0.263E-03 0.59 4.0 T 7 -134.0880810 -0.805851E-07 0.143E-03 0.59 7.4 T 8 -134.0880810 0.181399E-07 0.920E-04 0.59 11.5 T 9 -134.0880810 -0.175727E-07 0.676E-04 0.59 15.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1253550 Eh change -0.2304284E-03 Eh gradient norm : 0.0051559 Eh/α predicted -0.2654741E-03 ( 15.21%) displ. norm : 0.7579726 α lambda -0.3377985E-03 maximum displ.: 0.5243713 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -134.0796917 -0.134080E+03 0.114E-01 0.58 0.0 T 2 -134.0796923 -0.599958E-06 0.701E-02 0.59 1.0 T 3 -134.0795483 0.143966E-03 0.110E-01 0.57 1.0 T 4 -134.0796947 -0.146394E-03 0.363E-02 0.59 1.0 T 5 -134.0797005 -0.577154E-05 0.622E-03 0.59 1.7 T 6 -134.0797010 -0.465578E-06 0.292E-03 0.59 3.6 T 7 -134.0797011 -0.113428E-06 0.168E-03 0.59 6.3 T 8 -134.0797011 -0.767031E-08 0.618E-04 0.59 17.2 T 9 -134.0797011 -0.503439E-08 0.435E-04 0.59 24.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1255557 Eh change -0.2006957E-03 Eh gradient norm : 0.0077221 Eh/α predicted -0.2659357E-03 ( 32.51%) displ. norm : 0.4421307 α lambda -0.2400516E-03 maximum displ.: 0.2928563 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -134.0798258 -0.134080E+03 0.732E-02 0.59 0.0 T 2 -134.0797926 0.331404E-04 0.689E-02 0.58 1.0 T 3 -134.0797925 0.103566E-06 0.720E-02 0.59 1.0 T 4 -134.0798171 -0.245784E-04 0.243E-02 0.59 1.0 T 5 -134.0798347 -0.175560E-04 0.583E-03 0.59 1.8 T 6 -134.0798350 -0.301253E-06 0.170E-03 0.59 6.2 T 7 -134.0798350 -0.131880E-08 0.114E-03 0.59 9.3 T 8 -134.0798350 -0.720934E-08 0.448E-04 0.59 23.7 T 9 -134.0798350 -0.395994E-08 0.421E-04 0.59 25.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1257230 Eh change -0.1673134E-03 Eh gradient norm : 0.0067438 Eh/α predicted -0.1434886E-03 ( -14.24%) displ. norm : 0.4737782 α lambda -0.2855249E-03 maximum displ.: 0.2942235 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -134.0832413 -0.134083E+03 0.729E-02 0.59 0.0 T 2 -134.0832339 0.746032E-05 0.497E-02 0.59 1.0 T 3 -134.0831382 0.956922E-04 0.933E-02 0.61 1.0 T 4 -134.0832377 -0.995277E-04 0.199E-02 0.59 1.0 T 5 -134.0832471 -0.934956E-05 0.632E-03 0.59 1.7 T 6 -134.0832474 -0.314140E-06 0.205E-03 0.59 5.2 T 7 -134.0832475 -0.817129E-07 0.115E-03 0.59 9.2 T 8 -134.0832475 0.126190E-08 0.544E-04 0.59 19.5 T 9 -134.0832475 -0.954918E-08 0.256E-04 0.59 41.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1259414 Eh change -0.2184196E-03 Eh gradient norm : 0.0047670 Eh/α predicted -0.1748083E-03 ( -19.97%) displ. norm : 0.6826576 α lambda -0.2983079E-03 maximum displ.: 0.4406439 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -134.0831209 -0.134083E+03 0.107E-01 0.60 0.0 T 2 -134.0831146 0.630917E-05 0.744E-02 0.60 1.0 T 3 -134.0830286 0.860251E-04 0.124E-01 0.59 1.0 T 4 -134.0831238 -0.951814E-04 0.245E-02 0.60 1.0 T 5 -134.0831281 -0.434089E-05 0.606E-03 0.60 1.7 T 6 -134.0831286 -0.504371E-06 0.209E-03 0.60 5.1 T 7 -134.0831286 -0.347663E-08 0.213E-03 0.60 5.0 T 8 -134.0831287 -0.651148E-07 0.570E-04 0.60 18.6 T 9 -134.0831287 -0.731916E-08 0.299E-04 0.60 35.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1261429 Eh change -0.2014804E-03 Eh gradient norm : 0.0056739 Eh/α predicted -0.2186632E-03 ( 8.53%) displ. norm : 0.6867048 α lambda -0.2483689E-03 maximum displ.: 0.4520758 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -134.0792420 -0.134079E+03 0.109E-01 0.60 0.0 T 2 -134.0792378 0.419949E-05 0.730E-02 0.61 1.0 T 3 -134.0791364 0.101428E-03 0.126E-01 0.59 1.0 T 4 -134.0792455 -0.109099E-03 0.250E-02 0.60 1.0 T 5 -134.0792484 -0.295966E-05 0.579E-03 0.60 1.8 T 6 -134.0792489 -0.429314E-06 0.204E-03 0.60 5.2 T 7 -134.0792489 -0.255548E-08 0.204E-03 0.60 5.2 T 8 -134.0792489 -0.284977E-07 0.430E-04 0.60 24.6 T 9 -134.0792489 -0.383810E-08 0.235E-04 0.60 45.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1263003 Eh change -0.1573995E-03 Eh gradient norm : 0.0053540 Eh/α predicted -0.1827485E-03 ( 16.10%) displ. norm : 0.4104008 α lambda -0.1964396E-03 maximum displ.: 0.2286426 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -134.0839560 -0.134084E+03 0.657E-02 0.61 0.0 T 2 -134.0839385 0.174968E-04 0.555E-02 0.60 1.0 T 3 -134.0839186 0.198724E-04 0.682E-02 0.62 1.0 T 4 -134.0839529 -0.343108E-04 0.269E-02 0.61 1.0 T 5 -134.0839628 -0.990890E-05 0.657E-03 0.61 1.6 T 6 -134.0839636 -0.835742E-06 0.170E-03 0.61 6.2 T 7 -134.0839637 -0.689427E-07 0.894E-04 0.61 11.9 T 8 -134.0839637 -0.891151E-08 0.478E-04 0.61 22.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.053 sec * total energy : -132.1264121 Eh change -0.1118362E-03 Eh gradient norm : 0.0062715 Eh/α predicted -0.1147638E-03 ( 2.62%) displ. norm : 0.6243739 α lambda -0.2141068E-03 maximum displ.: 0.4176686 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -134.0818844 -0.134082E+03 0.955E-02 0.61 0.0 T 2 -134.0818853 -0.879751E-06 0.593E-02 0.61 1.0 T 3 -134.0818385 0.467311E-04 0.916E-02 0.60 1.0 T 4 -134.0818872 -0.486573E-04 0.147E-02 0.61 1.0 T 5 -134.0818887 -0.149666E-05 0.528E-03 0.61 2.0 T 6 -134.0818890 -0.317970E-06 0.190E-03 0.61 5.6 T 7 -134.0818891 -0.340367E-07 0.130E-03 0.61 8.2 T 8 -134.0818891 -0.904583E-08 0.392E-04 0.61 27.0 T 9 -134.0818891 -0.310251E-08 0.175E-04 0.61 60.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1265668 Eh change -0.1546286E-03 Eh gradient norm : 0.0037670 Eh/α predicted -0.1487916E-03 ( -3.77%) displ. norm : 0.5605006 α lambda -0.1582158E-03 maximum displ.: 0.3731535 α in ANC's #3, #1, #2, ... * RMSD in coord.: 1.2907913 α energy gain -0.5898025E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9686237022446975E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010132 0.010245 0.010353 0.010589 0.010749 0.010899 0.011110 0.011223 0.011685 0.011792 0.012354 Highest eigenvalues 2.095897 2.155575 2.164438 2.240211 2.249462 2.250229 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -134.0827859 -0.134083E+03 0.819E-02 0.61 0.0 T 2 -134.0827844 0.155404E-05 0.516E-02 0.61 1.0 T 3 -134.0826531 0.131297E-03 0.105E-01 0.59 1.0 T 4 -134.0827862 -0.133099E-03 0.190E-02 0.61 1.0 T 5 -134.0827912 -0.503007E-05 0.554E-03 0.61 1.9 T 6 -134.0827915 -0.260086E-06 0.238E-03 0.61 4.5 T 7 -134.0827915 -0.732359E-07 0.113E-03 0.61 9.4 T 8 -134.0827916 -0.174111E-07 0.384E-04 0.61 27.6 T 9 -134.0827916 -0.227325E-08 0.244E-04 0.61 43.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.053 sec * total energy : -132.1266764 Eh change -0.1096613E-03 Eh gradient norm : 0.0053281 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0451955 α lambda -0.7350430E-04 maximum displ.: 0.0178137 α in ANC's #3, #16, #21, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -134.0851388 -0.134085E+03 0.154E-02 0.61 0.0 T 2 -134.0851299 0.888688E-05 0.288E-02 0.60 1.0 T 3 -134.0851411 -0.111567E-04 0.748E-03 0.61 1.4 T 4 -134.0851380 0.303582E-05 0.987E-03 0.61 1.1 T 5 -134.0851410 -0.301122E-05 0.352E-03 0.61 3.0 T 6 -134.0851411 -0.116056E-06 0.767E-04 0.61 13.8 T 7 -134.0851412 -0.193529E-07 0.316E-04 0.61 33.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.053 sec * total energy : -132.1267281 Eh change -0.5166465E-04 Eh gradient norm : 0.0017384 Eh/α predicted -0.3707801E-04 ( -28.23%) displ. norm : 0.1163648 α lambda -0.4625844E-04 maximum displ.: 0.0514207 α in ANC's #3, #16, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -134.0875515 -0.134088E+03 0.299E-02 0.61 0.0 T 2 -134.0875340 0.174469E-04 0.423E-02 0.60 1.0 T 3 -134.0875553 -0.212793E-04 0.182E-02 0.61 1.0 T 4 -134.0875480 0.730690E-05 0.182E-02 0.61 1.0 T 5 -134.0875557 -0.771055E-05 0.605E-03 0.61 1.8 T 6 -134.0875563 -0.574166E-06 0.997E-04 0.61 10.6 T 7 -134.0875563 -0.234706E-07 0.556E-04 0.61 19.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.053 sec * total energy : -132.1267674 Eh change -0.3933894E-04 Eh gradient norm : 0.0032209 Eh/α predicted -0.2327037E-04 ( -40.85%) displ. norm : 0.0776404 α lambda -0.3060391E-04 maximum displ.: 0.0351142 α in ANC's #3, #16, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -134.0873043 -0.134087E+03 0.183E-02 0.61 0.0 T 2 -134.0873038 0.519746E-06 0.132E-02 0.61 1.0 T 3 -134.0872993 0.447358E-05 0.232E-02 0.61 1.0 T 4 -134.0873042 -0.488689E-05 0.464E-03 0.61 2.3 T 5 -134.0873046 -0.370978E-06 0.151E-03 0.61 7.0 T 6 -134.0873046 -0.181884E-07 0.362E-04 0.61 29.3 T 7 -134.0873046 -0.237549E-09 0.283E-04 0.61 37.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.053 sec * total energy : -132.1267950 Eh change -0.2759292E-04 Eh gradient norm : 0.0029936 Eh/α predicted -0.1547724E-04 ( -43.91%) displ. norm : 0.2882195 α lambda -0.1043508E-03 maximum displ.: 0.1297568 α in ANC's #3, #4, #16, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -134.0855350 -0.134086E+03 0.670E-02 0.61 0.0 T 2 -134.0855362 -0.120712E-05 0.399E-02 0.61 1.0 T 3 -134.0855252 0.109592E-04 0.461E-02 0.61 1.0 T 4 -134.0855364 -0.111391E-04 0.586E-03 0.61 1.8 T 5 -134.0855369 -0.551940E-06 0.415E-03 0.61 2.6 T 6 -134.0855371 -0.187047E-06 0.105E-03 0.61 10.1 T 7 -134.0855371 0.953526E-08 0.104E-03 0.61 10.2 T 8 -134.0855371 -0.138947E-07 0.502E-04 0.61 21.1 T 9 -134.0855371 -0.709241E-08 0.178E-04 0.61 59.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1268666 Eh change -0.7162322E-04 Eh gradient norm : 0.0021132 Eh/α predicted -0.5652098E-04 ( -21.09%) displ. norm : 0.1971650 α lambda -0.4006090E-04 maximum displ.: 0.0933908 α in ANC's #3, #4, #12, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -134.0849269 -0.134085E+03 0.442E-02 0.60 0.0 T 2 -134.0849274 -0.435103E-06 0.261E-02 0.60 1.0 T 3 -134.0849238 0.350605E-05 0.229E-02 0.60 1.0 T 4 -134.0849273 -0.348368E-05 0.588E-03 0.60 1.8 T 5 -134.0849277 -0.327233E-06 0.123E-03 0.60 8.6 T 6 -134.0849277 -0.110858E-07 0.561E-04 0.60 18.9 T 7 -134.0849277 -0.177516E-08 0.463E-04 0.60 22.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.053 sec * total energy : -132.1268959 Eh change -0.2921516E-04 Eh gradient norm : 0.0020370 Eh/α predicted -0.2081088E-04 ( -28.77%) displ. norm : 0.1531153 α lambda -0.3091827E-04 maximum displ.: 0.0756276 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -134.0851888 -0.134085E+03 0.323E-02 0.60 0.0 T 2 -134.0851881 0.668220E-06 0.215E-02 0.60 1.0 T 3 -134.0851749 0.132373E-04 0.408E-02 0.60 1.0 T 4 -134.0851891 -0.142820E-04 0.307E-03 0.60 3.4 T 5 -134.0851893 -0.170497E-06 0.106E-03 0.60 10.0 T 6 -134.0851893 -0.411211E-08 0.491E-04 0.60 21.6 T 7 -134.0851893 -0.328052E-08 0.295E-04 0.60 35.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.053 sec * total energy : -132.1269215 Eh change -0.2569682E-04 Eh gradient norm : 0.0016742 Eh/α predicted -0.1582359E-04 ( -38.42%) displ. norm : 0.2950709 α lambda -0.4371349E-04 maximum displ.: 0.1464298 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -134.0860713 -0.134086E+03 0.580E-02 0.60 0.0 T 2 -134.0860681 0.318375E-05 0.431E-02 0.61 1.0 T 3 -134.0860480 0.201389E-04 0.630E-02 0.60 1.0 T 4 -134.0860728 -0.248741E-04 0.992E-03 0.60 1.1 T 5 -134.0860735 -0.693934E-06 0.318E-03 0.60 3.3 T 6 -134.0860736 -0.109470E-06 0.107E-03 0.60 9.9 T 7 -134.0860736 0.144201E-07 0.123E-03 0.60 8.6 T 8 -134.0860737 -0.255658E-07 0.281E-04 0.60 37.8 T 9 -134.0860737 -0.102062E-08 0.167E-04 0.60 63.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.053 sec * total energy : -132.1269670 Eh change -0.4547560E-04 Eh gradient norm : 0.0019657 Eh/α predicted -0.2270339E-04 ( -50.08%) displ. norm : 0.2262177 α lambda -0.2788477E-04 maximum displ.: 0.1117941 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -134.0859147 -0.134086E+03 0.417E-02 0.60 0.0 T 2 -134.0859146 0.149479E-06 0.284E-02 0.61 1.0 T 3 -134.0859090 0.552125E-05 0.410E-02 0.60 1.0 T 4 -134.0859148 -0.575481E-05 0.692E-03 0.61 1.5 T 5 -134.0859157 -0.901652E-06 0.278E-03 0.60 3.8 T 6 -134.0859158 -0.837196E-07 0.882E-04 0.60 12.0 T 7 -134.0859158 0.889713E-09 0.662E-04 0.60 16.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.053 sec * total energy : -132.1270020 Eh change -0.3497112E-04 Eh gradient norm : 0.0019068 Eh/α predicted -0.1426080E-04 ( -59.22%) displ. norm : 0.3345848 α lambda -0.4819590E-04 maximum displ.: 0.1624181 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -134.0862244 -0.134086E+03 0.570E-02 0.61 0.0 T 2 -134.0862227 0.170372E-05 0.382E-02 0.60 1.0 T 3 -134.0862026 0.201323E-04 0.497E-02 0.61 1.0 T 4 -134.0862241 -0.215080E-04 0.239E-02 0.60 1.0 T 5 -134.0862270 -0.292713E-05 0.422E-03 0.61 2.5 T 6 -134.0862274 -0.380816E-06 0.150E-03 0.60 7.1 T 7 -134.0862274 -0.107035E-07 0.946E-04 0.60 11.2 T 8 -134.0862274 -0.675777E-08 0.534E-04 0.60 19.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.053 sec * total energy : -132.1270611 Eh change -0.5914570E-04 Eh gradient norm : 0.0022551 Eh/α predicted -0.2529761E-04 ( -57.23%) displ. norm : 0.3341336 α lambda -0.6970667E-04 maximum displ.: 0.1636584 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -134.0856900 -0.134086E+03 0.566E-02 0.61 0.0 T 2 -134.0856896 0.428929E-06 0.363E-02 0.61 1.0 T 3 -134.0856735 0.160674E-04 0.496E-02 0.61 1.0 T 4 -134.0856910 -0.174582E-04 0.121E-02 0.61 1.0 T 5 -134.0856920 -0.101999E-05 0.287E-03 0.61 3.7 T 6 -134.0856921 -0.116270E-06 0.129E-03 0.61 8.2 T 7 -134.0856922 -0.128249E-07 0.969E-04 0.61 10.9 T 8 -134.0856922 -0.516889E-08 0.429E-04 0.61 24.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.053 sec * total energy : -132.1271214 Eh change -0.6027039E-04 Eh gradient norm : 0.0021774 Eh/α predicted -0.3874507E-04 ( -35.71%) displ. norm : 0.4925741 α lambda -0.9690232E-04 maximum displ.: 0.2423686 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -134.0844392 -0.134084E+03 0.819E-02 0.61 0.0 T 2 -134.0844360 0.318879E-05 0.532E-02 0.60 1.0 T 3 -134.0843782 0.578507E-04 0.779E-02 0.62 1.0 T 4 -134.0844397 -0.615102E-04 0.271E-02 0.61 1.0 T 5 -134.0844438 -0.406681E-05 0.415E-03 0.61 2.6 T 6 -134.0844441 -0.338841E-06 0.174E-03 0.61 6.1 T 7 -134.0844441 -0.106306E-07 0.132E-03 0.61 8.1 T 8 -134.0844441 -0.809408E-08 0.572E-04 0.61 18.5 T 9 -134.0844441 -0.969786E-08 0.340E-04 0.61 31.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.051 sec * total energy : -132.1272024 Eh change -0.8094850E-04 Eh gradient norm : 0.0023171 Eh/α predicted -0.6021147E-04 ( -25.62%) displ. norm : 0.5159020 α lambda -0.9519121E-04 maximum displ.: 0.2547488 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -134.0837037 -0.134084E+03 0.849E-02 0.61 0.0 T 2 -134.0837002 0.343105E-05 0.546E-02 0.61 1.0 T 3 -134.0836273 0.729168E-04 0.836E-02 0.62 1.0 T 4 -134.0837046 -0.773105E-04 0.264E-02 0.61 1.0 T 5 -134.0837084 -0.374149E-05 0.361E-03 0.61 2.9 T 6 -134.0837086 -0.217774E-06 0.175E-03 0.61 6.1 T 7 -134.0837086 -0.354825E-08 0.133E-03 0.61 7.9 T 8 -134.0837086 -0.118062E-07 0.475E-04 0.61 22.3 T 9 -134.0837086 -0.579865E-08 0.345E-04 0.61 30.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.052 sec * total energy : -132.1272813 Eh change -0.7895964E-04 Eh gradient norm : 0.0022759 Eh/α predicted -0.6026622E-04 ( -23.67%) displ. norm : 0.5133445 α lambda -0.9656259E-04 maximum displ.: 0.2550853 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -134.0836524 -0.134084E+03 0.847E-02 0.61 0.0 T 2 -134.0836497 0.268328E-05 0.539E-02 0.61 1.0 T 3 -134.0835778 0.719212E-04 0.838E-02 0.62 1.0 T 4 -134.0836537 -0.758593E-04 0.229E-02 0.61 1.0 T 5 -134.0836568 -0.309068E-05 0.299E-03 0.61 3.5 T 6 -134.0836569 -0.138811E-06 0.166E-03 0.61 6.4 T 7 -134.0836569 0.716625E-09 0.129E-03 0.61 8.2 T 8 -134.0836569 -0.138482E-07 0.391E-04 0.61 27.1 T 9 -134.0836569 -0.328561E-08 0.238E-04 0.61 44.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.053 sec * total energy : -132.1273635 Eh change -0.8213846E-04 Eh gradient norm : 0.0021539 Eh/α predicted -0.6100710E-04 ( -25.73%) displ. norm : 0.5406306 α lambda -0.1093105E-03 maximum displ.: 0.2702603 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -134.0841774 -0.134084E+03 0.899E-02 0.61 0.0 T 2 -134.0841771 0.220831E-06 0.556E-02 0.61 1.0 T 3 -134.0841247 0.524650E-04 0.806E-02 0.62 1.0 T 4 -134.0841796 -0.549154E-04 0.139E-02 0.61 1.0 T 5 -134.0841815 -0.194100E-05 0.333E-03 0.61 3.2 T 6 -134.0841816 -0.932626E-07 0.168E-03 0.61 6.3 T 7 -134.0841816 -0.567556E-08 0.127E-03 0.61 8.4 T 8 -134.0841816 -0.131742E-07 0.522E-04 0.61 20.3 T 9 -134.0841817 -0.589407E-08 0.172E-04 0.61 61.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.052 sec * total energy : -132.1274549 Eh change -0.9147132E-04 Eh gradient norm : 0.0023764 Eh/α predicted -0.7063085E-04 ( -22.78%) displ. norm : 0.5364006 α lambda -0.1099558E-03 maximum displ.: 0.2693583 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -134.0847291 -0.134085E+03 0.909E-02 0.61 0.0 T 2 -134.0847305 -0.141448E-05 0.554E-02 0.61 1.0 T 3 -134.0847065 0.239790E-04 0.780E-02 0.61 1.0 T 4 -134.0847324 -0.258472E-04 0.849E-03 0.61 1.2 T 5 -134.0847328 -0.479394E-06 0.281E-03 0.61 3.8 T 6 -134.0847328 0.125098E-07 0.192E-03 0.61 5.5 T 7 -134.0847329 -0.299775E-07 0.158E-03 0.61 6.7 T 8 -134.0847329 -0.470698E-07 0.438E-04 0.61 24.2 T 9 -134.0847329 -0.488691E-08 0.162E-04 0.61 65.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.052 sec * total energy : -132.1275459 Eh change -0.9096324E-04 Eh gradient norm : 0.0028003 Eh/α predicted -0.7080275E-04 ( -22.16%) displ. norm : 0.5227435 α lambda -0.1050451E-03 maximum displ.: 0.2637254 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -134.0853420 -0.134085E+03 0.891E-02 0.61 0.0 T 2 -134.0853424 -0.354892E-06 0.557E-02 0.61 1.0 T 3 -134.0852942 0.482016E-04 0.961E-02 0.61 1.0 T 4 -134.0853447 -0.505665E-04 0.135E-02 0.61 1.0 T 5 -134.0853458 -0.102119E-05 0.296E-03 0.61 3.6 T 6 -134.0853458 -0.542992E-07 0.179E-03 0.61 5.9 T 7 -134.0853458 -0.251899E-07 0.148E-03 0.61 7.2 T 8 -134.0853459 -0.335693E-07 0.358E-04 0.61 29.6 T 9 -134.0853459 -0.416890E-08 0.201E-04 0.61 52.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.053 sec * total energy : -132.1276314 Eh change -0.8554009E-04 Eh gradient norm : 0.0029278 Eh/α predicted -0.6688076E-04 ( -21.81%) displ. norm : 0.5052517 α lambda -0.9518782E-04 maximum displ.: 0.2565745 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -134.0852007 -0.134085E+03 0.862E-02 0.61 0.0 T 2 -134.0852004 0.313855E-06 0.548E-02 0.62 1.0 T 3 -134.0851450 0.554004E-04 0.982E-02 0.61 1.0 T 4 -134.0852036 -0.586229E-04 0.884E-03 0.62 1.2 T 5 -134.0852043 -0.745522E-06 0.380E-03 0.61 2.8 T 6 -134.0852044 -0.110657E-06 0.147E-03 0.62 7.2 T 7 -134.0852045 -0.512000E-08 0.140E-03 0.62 7.6 T 8 -134.0852045 -0.133914E-07 0.274E-04 0.62 38.7 T 9 -134.0852045 -0.198088E-08 0.135E-04 0.62 78.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.051 sec * total energy : -132.1277100 Eh change -0.7858853E-04 Eh gradient norm : 0.0027545 Eh/α predicted -0.5974969E-04 ( -23.97%) displ. norm : 0.5018526 α lambda -0.9318545E-04 maximum displ.: 0.2536385 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -134.0858778 -0.134086E+03 0.836E-02 0.62 0.0 T 2 -134.0858784 -0.639096E-06 0.524E-02 0.62 1.0 T 3 -134.0858390 0.394801E-04 0.896E-02 0.61 1.0 T 4 -134.0858804 -0.414379E-04 0.670E-03 0.62 1.6 T 5 -134.0858811 -0.727465E-06 0.478E-03 0.62 2.2 T 6 -134.0858814 -0.242542E-06 0.144E-03 0.62 7.4 T 7 -134.0858814 -0.102044E-07 0.126E-03 0.62 8.4 T 8 -134.0858814 -0.664295E-08 0.339E-04 0.62 31.3 T 9 -134.0858814 -0.247746E-08 0.127E-04 0.62 83.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.052 sec * total energy : -132.1277856 Eh change -0.7558212E-04 Eh gradient norm : 0.0023439 Eh/α predicted -0.5833266E-04 ( -22.82%) displ. norm : 0.6037442 α lambda -0.8804585E-04 maximum displ.: 0.3095504 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -134.0819887 -0.134082E+03 0.101E-01 0.62 0.0 T 2 -134.0819901 -0.143890E-05 0.627E-02 0.62 1.0 T 3 -134.0819497 0.404899E-04 0.101E-01 0.61 1.0 T 4 -134.0819917 -0.420467E-04 0.756E-03 0.62 1.4 T 5 -134.0819931 -0.135076E-05 0.611E-03 0.62 1.7 T 6 -134.0819935 -0.471751E-06 0.194E-03 0.62 5.5 T 7 -134.0819935 -0.143321E-07 0.141E-03 0.62 7.5 T 8 -134.0819936 -0.122771E-07 0.520E-04 0.62 20.4 T 9 -134.0819936 -0.485886E-08 0.229E-04 0.62 46.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.053 sec * total energy : -132.1278452 Eh change -0.5964028E-04 Eh gradient norm : 0.0032260 Eh/α predicted -0.6007188E-04 ( 0.72%) displ. norm : 0.3766564 α lambda -0.8474603E-04 maximum displ.: 0.1961277 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -134.0864199 -0.134086E+03 0.584E-02 0.62 0.0 T 2 -134.0864141 0.585204E-05 0.388E-02 0.62 1.0 T 3 -134.0863132 0.100906E-03 0.845E-02 0.63 1.0 T 4 -134.0864101 -0.969262E-04 0.156E-02 0.62 1.0 T 5 -134.0864233 -0.132172E-04 0.407E-03 0.62 2.6 T 6 -134.0864235 -0.164243E-06 0.182E-03 0.62 5.8 T 7 -134.0864236 -0.763139E-07 0.845E-04 0.62 12.6 T 8 -134.0864236 -0.193891E-07 0.309E-04 0.62 34.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.053 sec * total energy : -132.1278925 Eh change -0.4728223E-04 Eh gradient norm : 0.0026992 Eh/α predicted -0.4838622E-04 ( 2.33%) displ. norm : 0.4094376 α lambda -0.5651069E-04 maximum displ.: 0.2075323 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -134.0843951 -0.134084E+03 0.659E-02 0.62 0.0 T 2 -134.0843952 -0.966869E-07 0.391E-02 0.62 1.0 T 3 -134.0843501 0.450032E-04 0.500E-02 0.62 1.0 T 4 -134.0843964 -0.462938E-04 0.128E-02 0.62 1.0 T 5 -134.0843971 -0.694919E-06 0.190E-03 0.62 5.6 T 6 -134.0843971 -0.712541E-08 0.151E-03 0.62 7.0 T 7 -134.0843972 -0.366704E-07 0.937E-04 0.62 11.3 T 8 -134.0843972 -0.170083E-07 0.269E-04 0.62 39.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.052 sec * total energy : -132.1279338 Eh change -0.4130285E-04 Eh gradient norm : 0.0023124 Eh/α predicted -0.3299281E-04 ( -20.12%) displ. norm : 0.3538335 α lambda -0.6242837E-04 maximum displ.: 0.1785050 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -134.0840703 -0.134084E+03 0.572E-02 0.62 0.0 T 2 -134.0840600 0.103019E-04 0.423E-02 0.61 1.0 T 3 -134.0840092 0.508141E-04 0.720E-02 0.62 1.0 T 4 -134.0840645 -0.553212E-04 0.174E-02 0.62 1.0 T 5 -134.0840738 -0.922617E-05 0.342E-03 0.61 3.1 T 6 -134.0840739 -0.125489E-06 0.125E-03 0.61 8.5 T 7 -134.0840739 -0.216615E-07 0.645E-04 0.61 16.4 T 8 -134.0840739 0.969322E-09 0.356E-04 0.61 29.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.053 sec * total energy : -132.1279817 Eh change -0.4783861E-04 Eh gradient norm : 0.0023835 Eh/α predicted -0.3512360E-04 ( -26.58%) displ. norm : 0.3303538 α lambda -0.5829052E-04 maximum displ.: 0.1693950 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -134.0854747 -0.134085E+03 0.527E-02 0.61 0.0 T 2 -134.0854652 0.958660E-05 0.403E-02 0.61 1.0 T 3 -134.0854323 0.328357E-04 0.627E-02 0.62 1.0 T 4 -134.0854716 -0.392501E-04 0.165E-02 0.61 1.0 T 5 -134.0854780 -0.638872E-05 0.340E-03 0.61 3.1 T 6 -134.0854780 -0.828807E-07 0.114E-03 0.61 9.3 T 7 -134.0854780 -0.130616E-07 0.651E-04 0.61 16.3 T 8 -134.0854781 -0.372310E-08 0.338E-04 0.61 31.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.051 sec * total energy : -132.1280197 Eh change -0.3800387E-04 Eh gradient norm : 0.0023523 Eh/α predicted -0.3232747E-04 ( -14.94%) displ. norm : 0.3377630 α lambda -0.2743335E-04 maximum displ.: 0.1767942 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -134.0845304 -0.134085E+03 0.551E-02 0.61 0.0 T 2 -134.0845310 -0.626438E-06 0.331E-02 0.61 1.0 T 3 -134.0845242 0.686055E-05 0.429E-02 0.61 1.0 T 4 -134.0845315 -0.735686E-05 0.359E-03 0.61 3.0 T 5 -134.0845316 -0.128698E-06 0.193E-03 0.61 5.5 T 6 -134.0845317 -0.281547E-07 0.130E-03 0.61 8.2 T 7 -134.0845317 -0.780420E-08 0.586E-04 0.61 18.1 T 8 -134.0845317 -0.351355E-08 0.202E-04 0.61 52.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.051 sec * total energy : -132.1280391 Eh change -0.1942087E-04 Eh gradient norm : 0.0026565 Eh/α predicted -0.1528462E-04 ( -21.30%) displ. norm : 0.2683057 α lambda -0.3116871E-04 maximum displ.: 0.1492803 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -134.0863784 -0.134086E+03 0.447E-02 0.61 0.0 T 2 -134.0863783 0.113176E-06 0.292E-02 0.62 1.0 T 3 -134.0863697 0.858068E-05 0.441E-02 0.61 1.0 T 4 -134.0863789 -0.925289E-05 0.812E-03 0.62 1.3 T 5 -134.0863794 -0.519130E-06 0.152E-03 0.61 7.0 T 6 -134.0863795 -0.275862E-07 0.774E-04 0.61 13.7 T 7 -134.0863795 -0.880561E-09 0.737E-04 0.61 14.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.051 sec * total energy : -132.1280598 Eh change -0.2074266E-04 Eh gradient norm : 0.0020635 Eh/α predicted -0.1670821E-04 ( -19.45%) displ. norm : 0.3591904 α lambda -0.2591590E-04 maximum displ.: 0.1938343 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.9140521 α energy gain -0.1493079E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9766951493491119E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010123 0.010288 0.010412 0.010635 0.010688 0.010914 0.011157 0.011388 0.011755 0.011858 0.012333 Highest eigenvalues 2.101326 2.158897 2.164374 2.246634 2.249762 2.250994 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -134.0852156 -0.134085E+03 0.621E-02 0.62 0.0 T 2 -134.0852036 0.119425E-04 0.547E-02 0.62 1.0 T 3 -134.0851965 0.708416E-05 0.581E-02 0.61 1.0 T 4 -134.0852182 -0.216903E-04 0.160E-02 0.62 1.0 T 5 -134.0852195 -0.122204E-05 0.197E-03 0.62 5.4 T 6 -134.0852195 -0.508258E-07 0.109E-03 0.62 9.7 T 7 -134.0852195 -0.144884E-07 0.869E-04 0.62 12.2 T 8 -134.0852195 -0.612943E-08 0.287E-04 0.62 36.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.053 sec * total energy : -132.1280756 Eh change -0.1574249E-04 Eh gradient norm : 0.0015558 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0310151 α lambda -0.1025286E-04 maximum displ.: 0.0098551 α in ANC's #13, #11, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -134.0871528 -0.134087E+03 0.940E-03 0.62 0.0 T 2 -134.0871526 0.206204E-06 0.773E-03 0.62 1.4 T 3 -134.0871523 0.236213E-06 0.838E-03 0.62 1.3 T 4 -134.0871528 -0.509332E-06 0.446E-03 0.62 2.4 T 5 -134.0871529 -0.108254E-06 0.860E-04 0.62 12.3 T 6 -134.0871529 -0.147847E-07 0.275E-04 0.62 38.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.052 sec * total energy : -132.1280865 Eh change -0.1092512E-04 Eh gradient norm : 0.0004789 Eh/α predicted -0.5356957E-05 ( -50.97%) displ. norm : 0.0551331 α lambda -0.8624230E-05 maximum displ.: 0.0185015 α in ANC's #11, #13, #12, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -134.0875687 -0.134088E+03 0.148E-02 0.62 0.0 T 2 -134.0875680 0.613397E-06 0.142E-02 0.62 1.0 T 3 -134.0875684 -0.307054E-06 0.117E-02 0.62 1.0 T 4 -134.0875687 -0.379428E-06 0.561E-03 0.62 1.9 T 5 -134.0875689 -0.211667E-06 0.136E-03 0.62 7.8 T 6 -134.0875690 -0.238665E-07 0.380E-04 0.62 27.9 T 7 -134.0875690 -0.453326E-09 0.234E-04 0.62 45.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.053 sec * total energy : -132.1280955 Eh change -0.8977586E-05 Eh gradient norm : 0.0008011 Eh/α predicted -0.4318531E-05 ( -51.90%) displ. norm : 0.0729560 α lambda -0.7070263E-05 maximum displ.: 0.0252099 α in ANC's #11, #12, #13, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -134.0870956 -0.134087E+03 0.172E-02 0.62 0.0 T 2 -134.0870938 0.181406E-05 0.185E-02 0.62 1.0 T 3 -134.0870952 -0.146376E-05 0.131E-02 0.62 1.0 T 4 -134.0870957 -0.508426E-06 0.785E-03 0.62 1.4 T 5 -134.0870961 -0.338386E-06 0.144E-03 0.62 7.4 T 6 -134.0870961 -0.399104E-07 0.401E-04 0.62 26.4 T 7 -134.0870961 -0.144217E-08 0.272E-04 0.62 39.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.053 sec * total energy : -132.1281018 Eh change -0.6356183E-05 Eh gradient norm : 0.0008446 Eh/α predicted -0.3596557E-05 ( -43.42%) displ. norm : 0.0610447 α lambda -0.4755374E-05 maximum displ.: 0.0242591 α in ANC's #12, #1, #11, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -134.0867575 -0.134087E+03 0.125E-02 0.62 0.0 T 2 -134.0867559 0.160644E-05 0.139E-02 0.62 1.0 T 3 -134.0867573 -0.140461E-05 0.101E-02 0.62 1.0 T 4 -134.0867569 0.349004E-06 0.589E-03 0.62 1.8 T 5 -134.0867579 -0.952337E-06 0.135E-03 0.62 7.9 T 6 -134.0867579 -0.132752E-07 0.362E-04 0.62 29.3 T 7 -134.0867579 -0.273928E-09 0.190E-04 0.62 55.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.053 sec * total energy : -132.1281062 Eh change -0.4327407E-05 Eh gradient norm : 0.0005343 Eh/α predicted -0.2381752E-05 ( -44.96%) displ. norm : 0.0495658 α lambda -0.3521536E-05 maximum displ.: 0.0223532 α in ANC's #1, #12, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 97 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0459096 Eh -28.8087 kcal/mol total RMSD : 3.0919724 a0 1.6362 Å total power (kW/mol): -1.2426363 (step) -6.7861 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 17.762 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.835 sec ( 4.704%) ANC generation ... 0 min, 0.041 sec ( 0.233%) coordinate transformation ... 0 min, 0.006 sec ( 0.036%) single point calculation ... 0 min, 16.654 sec ( 93.758%) optimization log ... 0 min, 0.050 sec ( 0.282%) hessian update ... 0 min, 0.008 sec ( 0.046%) rational function ... 0 min, 0.036 sec ( 0.203%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.89016158427481 1.29431700077685 3.72806861286502 Mo -3.84261564393196 2.63752076620617 4.70371902748278 N -5.18409964576452 1.54042219402022 5.57771274959314 C -4.83174686116818 0.50733037433261 6.53440474394540 C -3.33825181530622 0.20738763038883 6.44503917152064 N -2.62020241208734 1.46977877667525 6.21564041036005 C -1.33304821916413 1.22717694705722 5.56063906373791 C -1.61512148462660 0.74444746117059 4.13206269093099 C -2.44892875704570 2.19009444158243 7.48742413903213 C -2.56913417132262 3.67861146145646 7.19035084458684 N -3.61735282259071 3.79499414988938 6.20454611480348 H -0.80944346970448 1.07738359497549 3.45876734310403 H -1.63052494211365 -0.35413109127671 4.08316048514121 H -0.78366110941831 2.17314292002337 5.53246621086112 H -0.73692415769894 0.48745834048774 6.11182579157999 H -2.81563385167834 4.23368180146392 8.10483348555304 H -1.61370925591846 4.07099311128364 6.80304183773940 H -3.25975306224426 1.90514278877121 8.16090883959435 H -1.49359778748543 1.93996509098086 7.96127121378160 H -5.38434570005952 -0.42517656999738 6.35763842929950 H -5.09801427335695 0.85356751617279 7.54742852811266 H -3.15853067601241 -0.46320851725862 5.60491003664034 H -2.98257186641733 -0.28472788923187 7.35808542302974 C -3.45882118882391 0.63746771126513 2.57072357137239 C -4.46292205379752 -0.44844841103658 2.98463731891461 C -5.28820861118947 -0.94682224061698 1.83635922795640 N -5.07154637914320 -0.42900595466527 0.64948111847418 C -5.79586222061261 -0.89255310084100 -0.37873267107617 N -6.69474189955791 -1.82769303535664 -0.34600409718123 C -6.96134583447565 -2.37873043366322 0.85960792674294 C -7.93615248342034 -3.39154488190617 0.95530120876916 C -8.22391605432799 -3.94829472933234 2.17052937771978 C -7.55930486658905 -3.51879630357793 3.33038124958523 C -6.60211432671069 -2.54371532188008 3.26623933645776 C -6.27317604351618 -1.95469759564833 2.02940399791318 C -4.10799086137538 5.13500310579414 6.03505537671318 C -3.04912646307484 6.05168741255958 5.40795172400565 C -2.39279003336668 5.51472637396442 4.16735883054597 N -2.51371919163838 4.22200676286992 3.81830608896965 C -1.92063727439357 3.87766646533387 2.63869688842544 N -1.22608430998459 4.62097286175245 1.85171677572946 C -1.03068373471659 5.91974077248397 2.19626332796658 C -0.25184158344420 6.74515576349650 1.37506939668405 C -0.05372932849372 8.05746175560141 1.72507772527732 C -0.62568627777412 8.56633966793465 2.89875167044872 C -1.39357365692575 7.77708916168095 3.71539514818347 C -1.62410348320147 6.42276023265972 3.38617891258171 C -6.53925257172267 1.99651389013148 5.80279773342539 C -7.65887042238614 0.97281209128632 5.52316813795174 C -7.95763561182639 0.72008792030146 4.07482107700285 N -7.28818065300766 1.39202844522999 3.16425523866659 C -7.60548406693376 1.20135976922040 1.87464140451212 N -8.53127257941361 0.42665218493074 1.40321955537094 C -9.23793138065684 -0.30024919111310 2.30018330679664 C -10.25188963771292 -1.16014612549407 1.83752171125723 C -10.97565953505493 -1.90043601207902 2.73113724528204 C -10.71610501561602 -1.81184067846268 4.10813703190327 C -9.74012162298008 -0.98070169779418 4.58610722526555 C -8.97603076492157 -0.20018862796700 3.69513061098398 H -4.00005672995932 1.36572904422833 1.95744603381245 H -2.67504477232607 0.18918226945086 1.94673840076052 H -5.13308868496050 -0.00697158934516 3.73082524003633 H -3.94534208199184 -1.30002062163255 3.43414255554222 H -5.58954940643228 -0.43615889686833 -1.33949179523679 H -8.43566390386970 -3.69935737717638 0.05060251564221 H -8.96872983388962 -4.72562297571150 2.24696467726202 H -7.80959409086483 -3.97100759007621 4.27783613328984 H -6.09203800340570 -2.21996251015226 4.15991972548413 H -5.00074453613869 5.10409182112554 5.39493838567848 H -4.40439482716990 5.56190106866369 7.00546323239428 H -3.52027041059058 7.00579541301246 5.16367867369774 H -2.26704030373026 6.25620327098730 6.14601734604237 H -2.04694346047713 2.85199712376991 2.31697256925796 H 0.17592444209164 6.31967542786459 0.48138172882833 H 0.54457562341496 8.70196785881269 1.09979495295222 H -0.45463714215943 9.59898401786734 3.16282824643896 H -1.80829205694663 8.19816207505631 4.61608560470417 H -6.64110974542653 2.30012344733506 6.85891525680874 H -6.71893305097012 2.87722003965990 5.17984563326715 H -7.43256737243050 0.02154087651004 6.00678678651069 H -8.57821525080249 1.35025392584221 5.97994875154038 H -7.02952407046204 1.77240280821579 1.15525414854915 H -10.42649494345631 -1.20771765492378 0.77452296046288 H -11.75437072009683 -2.56043570491006 2.38043816052939 H -11.30045236484031 -2.40723305032844 4.79306935152467 H -9.55497375827582 -0.91869672444568 5.64650244398381 N -4.99668410645906 3.31620439432655 3.34619713344112 H -5.88773096626498 2.87037838611074 3.12208996715647 H -4.86976887850145 4.06669011964947 2.66898227661884 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9140 N1-C8=1.4461 N1-C24=1.4472 Mo2-N1=1.9140 Mo2-N3=1.9409 Mo2-N6=2.2680 Mo2-N11=1.9087 Mo2-C36=2.8426 Mo2-N39=2.2496 Mo2-N87=1.9067 N3-Mo2=1.9409 N3-C4=1.4514 N3-C48=1.4475 C4-N3=1.4514 C4-C5=1.5259 C4-H20=1.0983 C4-H21=1.1032 C5-C4=1.5259 C5-N6=1.4703 C5-H22=1.0899 C5-H23=1.0965 N6-Mo2=2.2680 N6-C5=1.4703 N6-C7=1.4645 N6-C9=1.4716 C7-N6=1.4645 C7-C8=1.5341 C7-H14=1.0943 C7-H15=1.0983 C8-N1=1.4461 C8-C7=1.5341 C8-H12=1.1015 C8-H13=1.0998 C9-N6=1.4716 C9-C10=1.5226 C9-H18=1.0919 C9-H19=1.0953 C10-C9=1.5226 C10-N11=1.4436 C10-H16=1.0978 C10-H17=1.1031 N11-Mo2=1.9087 N11-C10=1.4436 N11-C36=1.4370 H12-C8=1.1015 H13-C8=1.0998 H14-C7=1.0943 H15-C7=1.0983 H16-C10=1.0978 H17-C10=1.1031 H18-C9=1.0919 H19-C9=1.0953 H20-C4=1.0983 H21-C4=1.1032 H22-C5=1.0899 H23-C5=1.0965 C24-N1=1.4472 C24-C25=1.5358 C24-H60=1.0952 C24-H61=1.0976 C25-C24=1.5358 C25-C26=1.4993 C25-H62=1.0958 C25-H63=1.0932 C26-C25=1.4993 C26-N27=1.3129 C26-C35=1.4224 N27-C26=1.3129 N27-C28=1.3404 C28-N27=1.3404 C28-N29=1.2975 C28-H64=1.0835 N29-C28=1.2975 N29-C30=1.3521 C30-N29=1.3521 C30-C31=1.4090 C30-C35=1.4219 C31-C30=1.4090 C31-C32=1.3673 C31-H65=1.0783 C32-C31=1.3673 C32-C33=1.4041 C32-H66=1.0793 C33-C32=1.4041 C33-C34=1.3679 C33-H67=1.0793 C34-C33=1.3679 C34-C35=1.4089 C34-H68=1.0787 C35-C26=1.4224 C35-C30=1.4219 C35-C34=1.4089 C36-Mo2=2.8426 C36-N11=1.4370 C36-C37=1.5345 C36-H69=1.0990 C36-H70=1.1008 C37-C36=1.5345 C37-C38=1.5027 C37-H71=1.0918 C37-H72=1.0946 C38-C37=1.5027 C38-N39=1.3445 C38-C47=1.4233 N39-Mo2=2.2496 N39-C38=1.3445 N39-C40=1.3645 C40-N39=1.3645 C40-N41=1.2862 C40-H73=1.0823 N41-C40=1.2862 N41-C42=1.3578 C42-N41=1.3578 C42-C43=1.4008 C42-C47=1.4216 C43-C42=1.4008 C43-C44=1.3726 C43-H74=1.0783 C44-C43=1.3726 C44-C45=1.4013 C44-H75=1.0790 C45-C44=1.4013 C45-C46=1.3709 C45-H76=1.0795 C46-C45=1.3709 C46-C47=1.4127 C46-H77=1.0773 C47-C38=1.4233 C47-C42=1.4216 C47-C46=1.4127 C48-N3=1.4475 C48-C49=1.5426 C48-H78=1.1036 C48-H79=1.0936 C49-C48=1.5426 C49-C50=1.5003 C49-H80=1.0909 C49-H81=1.0938 C50-C49=1.5003 C50-N51=1.3148 C50-C59=1.4241 N51-C50=1.3148 N51-C52=1.3417 C52-N51=1.3417 C52-N53=1.2960 C52-H82=1.0841 N53-C52=1.2960 N53-C54=1.3536 C54-N53=1.3536 C54-C55=1.4077 C54-C59=1.4228 C55-C54=1.4077 C55-C56=1.3676 C55-H83=1.0783 C56-C55=1.3676 C56-C57=1.4040 C56-H84=1.0793 C57-C56=1.4040 C57-C58=1.3681 C57-H85=1.0794 C58-C57=1.3681 C58-C59=1.4096 C58-H86=1.0782 C59-C50=1.4241 C59-C54=1.4228 C59-C58=1.4096 H60-C24=1.0952 H61-C24=1.0976 H62-C25=1.0958 H63-C25=1.0932 H64-C28=1.0835 H65-C31=1.0783 H66-C32=1.0793 H67-C33=1.0793 H68-C34=1.0787 H69-C36=1.0990 H70-C36=1.1008 H71-C37=1.0918 H72-C37=1.0946 H73-C40=1.0823 H74-C43=1.0783 H75-C44=1.0790 H76-C45=1.0795 H77-C46=1.0773 H78-C48=1.1036 H79-C48=1.0936 H80-C49=1.0909 H81-C49=1.0938 H82-C52=1.0841 H83-C55=1.0783 H84-C56=1.0793 H85-C57=1.0794 H86-C58=1.0782 N87-Mo2=1.9067 N87-H88=1.0212 N87-H89=1.0188 H88-N87=1.0212 H89-N87=1.0188 C H Rav=1.0901 sigma=0.0089 Rmin=1.0773 Rmax=1.1036 39 C C Rav=1.4369 sigma=0.0591 Rmin=1.3673 Rmax=1.5426 30 N H Rav=1.0200 sigma=0.0012 Rmin=1.0188 Rmax=1.0212 2 N C Rav=1.3829 sigma=0.0645 Rmin=1.2862 Rmax=1.4716 21 Mo C Rav=2.8426 sigma=0.0000 Rmin=2.8426 Rmax=2.8426 1 Mo N Rav=2.0313 sigma=0.1613 Rmin=1.9067 Rmax=2.2680 6 selected bond angles (degree) -------------------- C8-N1-Mo2=124.28 C24-N1-Mo2=122.05 C24-N1-C8=113.41 N3-Mo2-N1=100.18 N6-Mo2-N1= 73.16 N6-Mo2-N3= 77.37 N11-Mo2-N1=140.15 N11-Mo2-N3= 94.03 N11-Mo2-N6= 74.00 C36-Mo2-N1=154.39 C36-Mo2-N3=102.78 C36-Mo2-N6=100.98 C36-Mo2-N11= 27.12 N39-Mo2-N1= 89.98 N39-Mo2-N3=169.63 N39-Mo2-N6=107.86 N39-Mo2-N11= 79.20 N39-Mo2-C36= 67.71 N87-Mo2-N1=100.84 N87-Mo2-N3= 95.94 N87-Mo2-N6=169.78 N87-Mo2-N11=114.55 N87-Mo2-C36= 87.95 N87-Mo2-N39= 80.02 C4-N3-Mo2=122.10 C48-N3-Mo2=122.62 C48-N3-C4=110.43 C5-C4-N3=109.81 H20-C4-N3=112.09 H20-C4-C5=108.43 H21-C4-N3=108.86 H21-C4-C5=110.59 H21-C4-H20=107.03 N6-C5-C4=108.56 H22-C5-C4=109.12 H22-C5-N6=109.12 H23-C5-C4=110.91 H23-C5-N6=110.91 H23-C5-H22=108.19 C5-N6-Mo2=106.43 C7-N6-Mo2=105.12 C7-N6-C5=110.90 C9-N6-Mo2=112.76 C9-N6-C5=110.01 C9-N6-C7=111.43 C8-C7-N6=107.88 H14-C7-N6=108.03 H14-C7-C8=109.90 H15-C7-N6=111.36 H15-C7-C8=110.81 H15-C7-H14=108.82 C7-C8-N1=107.61 H12-C8-N1=111.05 H12-C8-C7=109.85 H13-C8-N1=110.80 H13-C8-C7=111.00 H13-C8-H12=106.56 C10-C9-N6=107.50 H18-C9-N6=108.60 H18-C9-C10=108.47 H19-C9-N6=111.32 H19-C9-C10=112.12 H19-C9-H18=108.74 N11-C10-C9=105.63 H16-C10-C9=110.46 H16-C10-N11=111.41 H17-C10-C9=110.36 H17-C10-N11=111.13 H17-C10-H16=107.89 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=258.00 N3-Mo2-N1-C24= 71.71 N6-Mo2-N1-C8=331.35 N6-Mo2-N1-C24=145.06 N11-Mo2-N1-C8= 7.06 N11-Mo2-N1-C24=180.77 C36-Mo2-N1-C8= 51.49 C36-Mo2-N1-C24=225.20 N39-Mo2-N1-C8= 80.04 N39-Mo2-N1-C24=253.75 N87-Mo2-N1-C8=159.87 N87-Mo2-N1-C24=333.58 C4-N3-Mo2-N1= 63.02 C4-N3-Mo2-N6=353.02 C4-N3-Mo2-N11=280.41 C4-N3-Mo2-C36=254.43 C4-N3-Mo2-N39=231.61 C4-N3-Mo2-N87=165.19 C48-N3-Mo2-N1=215.96 C48-N3-Mo2-N6=145.96 C48-N3-Mo2-N11= 73.35 C48-N3-Mo2-C36= 47.37 C48-N3-Mo2-N39= 24.55 C48-N3-Mo2-N87=318.13 C5-C4-N3-Mo2=345.55 C5-C4-N3-C48=189.69 H20-C4-N3-Mo2=224.96 H20-C4-N3-C48= 69.10 H21-C4-N3-Mo2=106.76 H21-C4-N3-C48=310.89 N6-C5-C4-N3= 37.95 N6-C5-C4-H20=160.73 N6-C5-C4-H21=277.79 H22-C5-C4-N3=279.13 H22-C5-C4-H20= 41.91 H22-C5-C4-H21=158.97 H23-C5-C4-N3=160.04 H23-C5-C4-H20=282.82 H23-C5-C4-H21= 39.88 C5-N6-Mo2-N1=282.46 C5-N6-Mo2-N3= 27.36 C5-N6-Mo2-N11=125.36 C5-N6-Mo2-C36=128.16 C5-N6-Mo2-N39=198.07 C5-N6-Mo2-N87=337.58 C7-N6-Mo2-N1= 40.17 C7-N6-Mo2-N3=145.07 C7-N6-Mo2-N11=243.07 C7-N6-Mo2-C36=245.87 C7-N6-Mo2-N39=315.78 C7-N6-Mo2-N87= 95.29 C9-N6-Mo2-N1=161.75 C9-N6-Mo2-N3=266.65 C9-N6-Mo2-N11= 4.65 C9-N6-Mo2-C36= 7.45 C9-N6-Mo2-N39= 77.37 C9-N6-Mo2-N87=216.88 Mo2-N6-C5-C4=318.38 Mo2-N6-C5-H22= 77.20 Mo2-N6-C5-H23=196.28 C7-N6-C5-C4=204.57 C7-N6-C5-H22=323.38 C7-N6-C5-H23= 82.47 C9-N6-C5-C4= 80.83 C9-N6-C5-H22=199.65 C9-N6-C5-H23=318.74 C8-C7-N6-Mo2=313.98 C8-C7-N6-C5= 68.61 C8-C7-N6-C9=191.53 H14-C7-N6-Mo2= 72.74 H14-C7-N6-C5=187.37 H14-C7-N6-C9=310.29 H15-C7-N6-Mo2=192.18 H15-C7-N6-C5=306.82 H15-C7-N6-C9= 69.74 C7-C8-N1-Mo2= 10.47 C7-C8-N1-C24=196.28 H12-C8-N1-Mo2=250.21 H12-C8-N1-C24= 76.02 H13-C8-N1-Mo2=131.99 H13-C8-N1-C24=317.80 N1-C8-C7-N6= 27.32 N1-C8-C7-H14=269.76 N1-C8-C7-H15=149.46 H12-C8-C7-N6=148.34 H12-C8-C7-H14= 30.78 H12-C8-C7-H15=270.48 H13-C8-C7-N6=265.93 H13-C8-C7-H14=148.37 H13-C8-C7-H15= 28.06 C10-C9-N6-Mo2=334.27 C10-C9-N6-C5=215.64 C10-C9-N6-C7= 92.21 H18-C9-N6-Mo2= 91.44 H18-C9-N6-C5=332.80 H18-C9-N6-C7=209.38 H19-C9-N6-Mo2=211.12 H19-C9-N6-C5= 92.48 H19-C9-N6-C7=329.06 N11-C10-C9-N6= 38.76 N11-C10-C9-H18=281.51 N11-C10-C9-H19=161.42 H16-C10-C9-N6=159.35 H16-C10-C9-H18= 42.10 H16-C10-C9-H19=282.01 H17-C10-C9-N6=278.56 H17-C10-C9-H18=161.31 H17-C10-C9-H19= 41.22 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 239 : : # atomic orbitals 238 : : # shells 138 : : # electrons 245 : : 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 -134.0867579 -0.134087E+03 0.867E-05 0.62 0.0 T 2 -134.0867579 0.389406E-09 0.168E-04 0.62 63.1 T 3 -134.0867579 -0.565933E-09 0.588E-05 0.62 180.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7208663 -19.6158 ... ... ... ... 117 2.0000 -0.4162097 -11.3256 118 2.0000 -0.4085364 -11.1168 119 2.0000 -0.3966458 -10.7933 120 2.0000 -0.3936386 -10.7115 121 2.0000 -0.3871985 -10.5362 122 2.0000 -0.3722627 -10.1298 123 1.0000 -0.3389621 -9.2236 (HOMO) 124 0.0000 -0.3160609 -8.6005 (LUMO) 125 0.0000 -0.3152072 -8.5772 126 -0.3102035 -8.4411 127 -0.2855060 -7.7690 128 -0.2805178 -7.6333 ... ... ... 238 1.8992469 51.6811 ------------------------------------------------------------- HL-Gap 0.0229013 Eh 0.6232 eV Fermi-level -0.3416434 Eh -9.2966 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.002 sec ( 2.313%) Dispersion ... 0 min, 0.002 sec ( 1.966%) classical contributions ... 0 min, 0.000 sec ( 0.243%) integral evaluation ... 0 min, 0.012 sec ( 11.140%) iterations ... 0 min, 0.035 sec ( 33.027%) molecular gradient ... 0 min, 0.053 sec ( 49.756%) printout ... 0 min, 0.002 sec ( 1.509%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.128106163180 Eh :: :: total w/o Gsasa/hb -132.090209093483 Eh :: :: gradient norm 0.000534608695 Eh/a0 :: :: HOMO-LUMO gap 0.623174970060 eV :: ::.................................................:: :: SCC energy -134.086757888884 Eh :: :: -> isotropic ES 0.172655456690 Eh :: :: -> anisotropic ES 0.005267426634 Eh :: :: -> anisotropic XC 0.096625062130 Eh :: :: -> dispersion -0.142248690069 Eh :: :: -> Gsolv -0.087448865763 Eh :: :: -> Gelec -0.049551796066 Eh :: :: -> Gsasa -0.042420949568 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.952662706268 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00053 estimated CPU time 29.63 min estimated wall time 3.71 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.86 16.33 20.43 21.97 34.18 42.62 eigval : 50.86 58.78 64.33 68.61 74.09 83.69 eigval : 91.32 98.10 102.55 118.23 132.75 139.58 eigval : 149.59 153.31 160.58 164.34 168.25 172.88 eigval : 182.49 194.48 197.60 217.51 229.39 231.04 eigval : 233.20 241.98 251.38 259.48 268.22 274.14 eigval : 295.05 299.28 310.93 324.48 329.20 374.57 eigval : 375.10 376.74 378.10 388.72 396.33 409.81 eigval : 418.73 424.49 425.11 432.48 444.57 447.98 eigval : 457.03 458.53 465.76 487.52 493.30 504.00 eigval : 506.17 508.28 510.44 516.33 517.29 525.80 eigval : 528.71 540.38 541.98 569.10 582.88 590.19 eigval : 599.26 602.15 604.11 615.12 620.98 632.53 eigval : 643.26 678.49 723.35 729.30 737.23 742.60 eigval : 743.38 747.75 764.73 766.35 769.90 774.88 eigval : 799.61 804.76 807.32 808.96 809.79 856.13 eigval : 861.01 866.96 869.37 874.90 875.60 878.66 eigval : 879.31 882.94 885.36 892.79 896.25 904.50 eigval : 914.91 917.26 920.33 929.86 930.50 932.81 eigval : 937.42 950.39 970.85 971.69 977.76 1003.97 eigval : 1010.64 1014.54 1020.31 1037.63 1042.02 1051.58 eigval : 1057.68 1061.89 1064.29 1069.76 1070.07 1073.40 eigval : 1075.72 1090.17 1093.17 1101.49 1114.40 1118.69 eigval : 1122.73 1135.10 1141.64 1142.89 1144.95 1150.13 eigval : 1160.94 1176.50 1177.22 1177.52 1180.44 1182.44 eigval : 1183.52 1188.73 1191.10 1196.98 1202.18 1208.10 eigval : 1219.37 1222.99 1227.51 1231.47 1232.98 1234.81 eigval : 1238.18 1241.89 1246.33 1249.25 1250.99 1256.18 eigval : 1261.02 1279.44 1282.10 1302.07 1303.16 1317.42 eigval : 1321.30 1321.89 1323.64 1324.72 1328.44 1332.08 eigval : 1333.13 1335.63 1342.82 1344.72 1346.38 1349.70 eigval : 1351.73 1358.83 1362.25 1379.01 1390.03 1390.73 eigval : 1414.87 1421.22 1423.71 1440.30 1443.35 1443.88 eigval : 1446.83 1449.80 1452.04 1455.82 1458.76 1459.01 eigval : 1469.15 1478.38 1482.90 1487.79 1489.25 1493.46 eigval : 1518.11 1540.96 1542.56 1547.92 1556.81 1564.86 eigval : 1568.65 1588.86 1602.96 1604.30 2816.34 2817.91 eigval : 2819.84 2840.85 2857.52 2881.02 2881.93 2889.81 eigval : 2901.12 2902.45 2908.19 2921.73 2929.64 2931.45 eigval : 2934.65 2942.39 2948.37 2952.26 2953.40 2954.29 eigval : 2978.90 2983.44 2989.01 3009.57 3031.81 3042.91 eigval : 3062.70 3088.09 3088.99 3090.30 3093.59 3096.18 eigval : 3099.13 3101.99 3106.93 3111.33 3111.53 3112.76 eigval : 3116.26 3288.44 3324.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7208664 -19.6158 ... ... ... ... 111 2.0000 -0.4308069 -11.7229 112 2.0000 -0.4302307 -11.7072 113 2.0000 -0.4298513 -11.6968 114 2.0000 -0.4257061 -11.5841 115 2.0000 -0.4240543 -11.5391 116 2.0000 -0.4212020 -11.4615 117 2.0000 -0.4162097 -11.3256 118 2.0000 -0.4085363 -11.1168 119 2.0000 -0.3966458 -10.7933 120 2.0000 -0.3936387 -10.7115 121 2.0000 -0.3871986 -10.5362 122 2.0000 -0.3722628 -10.1298 123 1.0000 -0.3389623 -9.2236 (HOMO) 124 0.0000 -0.3160608 -8.6005 (LUMO) 125 0.0000 -0.3152073 -8.5772 126 -0.3102037 -8.4411 127 -0.2855060 -7.7690 128 -0.2805179 -7.6333 129 -0.2752088 -7.4888 130 -0.2745692 -7.4714 131 -0.2540993 -6.9144 132 -0.2380254 -6.4770 133 -0.2379644 -6.4753 134 -0.2343367 -6.3766 ... ... ... 238 1.8992468 51.6811 ------------------------------------------------------------- HL-Gap 0.0229014 Eh 0.6232 eV Fermi-level -0.3416435 Eh -9.2966 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.246 26.400 7.631 2 42 Mo 5.873 0.543 361.354 39.097 3 7 N 2.673 -0.276 27.119 7.734 4 6 C 3.843 0.003 20.491 6.439 5 6 C 3.821 -0.024 20.980 6.518 6 7 N 3.514 -0.119 23.591 7.214 7 6 C 3.833 -0.015 20.823 6.492 8 6 C 3.835 0.004 20.491 6.440 9 6 C 3.789 -0.018 20.905 6.512 10 6 C 3.836 0.006 20.458 6.435 11 7 N 2.684 -0.257 26.681 7.672 12 1 H 0.923 0.065 2.146 2.291 13 1 H 0.923 0.064 2.148 2.292 14 1 H 0.924 0.085 1.928 2.172 15 1 H 0.923 0.083 1.950 2.184 16 1 H 0.924 0.071 2.074 2.252 17 1 H 0.923 0.054 2.275 2.359 18 1 H 0.924 0.093 1.852 2.128 19 1 H 0.924 0.079 1.989 2.205 20 1 H 0.923 0.055 2.253 2.348 21 1 H 0.923 0.061 2.186 2.312 22 1 H 0.925 0.081 1.967 2.193 23 1 H 0.924 0.083 1.950 2.184 24 6 C 3.854 0.009 20.384 6.421 25 6 C 3.808 -0.082 22.052 6.685 26 6 C 2.960 0.116 25.438 8.273 27 7 N 1.838 -0.286 28.265 7.879 28 6 C 2.902 0.157 24.595 8.132 29 7 N 1.837 -0.268 27.802 7.814 30 6 C 2.994 0.106 25.638 8.306 31 6 C 2.918 -0.041 29.016 8.833 32 6 C 2.917 -0.022 28.563 8.764 33 6 C 2.916 -0.028 28.704 8.786 34 6 C 2.914 -0.042 29.041 8.837 35 6 C 2.979 -0.026 28.649 8.780 36 6 C 3.952 0.013 20.284 6.400 37 6 C 3.807 -0.085 22.117 6.695 38 6 C 2.950 0.091 25.982 8.360 39 7 N 2.621 -0.194 25.217 7.458 40 6 C 2.921 0.139 24.980 8.196 41 7 N 1.837 -0.250 27.360 7.751 42 6 C 2.984 0.095 25.893 8.347 43 6 C 2.918 -0.038 28.942 8.822 44 6 C 2.917 -0.019 28.491 8.753 45 6 C 2.916 -0.021 28.533 8.759 46 6 C 2.915 -0.038 28.950 8.823 47 6 C 2.976 -0.015 28.371 8.737 48 6 C 3.838 0.009 20.407 6.427 49 6 C 3.806 -0.086 22.127 6.696 50 6 C 2.953 0.115 25.459 8.276 51 7 N 1.837 -0.276 28.010 7.843 52 6 C 2.897 0.158 24.581 8.129 53 7 N 1.837 -0.284 28.208 7.871 54 6 C 2.993 0.104 25.687 8.314 55 6 C 2.918 -0.040 29.006 8.832 56 6 C 2.917 -0.019 28.475 8.750 57 6 C 2.916 -0.024 28.593 8.769 58 6 C 2.914 -0.036 28.907 8.816 59 6 C 2.978 -0.026 28.635 8.778 60 1 H 0.924 0.075 2.036 2.231 61 1 H 0.924 0.055 2.260 2.351 62 1 H 0.924 0.092 1.861 2.133 63 1 H 0.924 0.073 2.051 2.240 64 1 H 0.925 0.036 2.508 2.476 65 1 H 0.926 0.062 2.176 2.307 66 1 H 0.926 0.060 2.199 2.319 67 1 H 0.926 0.060 2.194 2.316 68 1 H 0.926 0.050 2.319 2.381 69 1 H 0.923 0.070 2.087 2.259 70 1 H 0.923 0.069 2.099 2.266 71 1 H 0.924 0.083 1.948 2.182 72 1 H 0.924 0.091 1.868 2.137 73 1 H 0.925 0.066 2.130 2.282 74 1 H 0.926 0.063 2.162 2.300 75 1 H 0.926 0.059 2.215 2.328 76 1 H 0.926 0.060 2.202 2.320 77 1 H 0.926 0.062 2.179 2.308 78 1 H 0.923 0.058 2.219 2.329 79 1 H 0.924 0.067 2.113 2.273 80 1 H 0.924 0.082 1.963 2.191 81 1 H 0.924 0.080 1.983 2.202 82 1 H 0.925 0.024 2.677 2.559 83 1 H 0.926 0.058 2.219 2.330 84 1 H 0.926 0.062 2.180 2.309 85 1 H 0.926 0.064 2.154 2.295 86 1 H 0.926 0.063 2.160 2.298 87 7 N 2.574 -0.429 31.199 8.295 88 1 H 0.864 0.193 1.144 1.675 89 1 H 0.861 0.151 1.396 1.851 Mol. C6AA /au·bohr⁶ : 99459.734937 Mol. C8AA /au·bohr⁸ : 2706341.998833 Mol. α(0) /au : 500.960871 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 3.314 -- 2 Mo 1.101 8 C 1.007 24 C 1.002 2 42 Mo 6.532 -- 87 N 1.214 1 N 1.101 11 N 1.075 3 N 1.019 39 N 0.502 6 N 0.390 3 7 N 3.316 -- 2 Mo 1.019 48 C 1.014 4 C 1.006 4 6 C 3.979 -- 3 N 1.006 5 C 0.990 20 H 0.951 21 H 0.943 5 6 C 3.965 -- 4 C 0.990 6 N 0.964 23 H 0.963 22 H 0.948 6 7 N 3.462 -- 7 C 0.976 9 C 0.965 5 C 0.964 2 Mo 0.390 7 6 C 3.968 -- 8 C 0.983 6 N 0.976 15 H 0.961 14 H 0.948 8 6 C 3.981 -- 1 N 1.007 7 C 0.983 13 H 0.951 12 H 0.944 9 6 C 3.962 -- 10 C 0.991 6 N 0.965 19 H 0.964 18 H 0.954 10 6 C 3.983 -- 11 N 1.003 9 C 0.991 16 H 0.956 17 H 0.939 11 7 N 3.329 -- 2 Mo 1.075 36 C 1.008 10 C 1.003 12 1 H 0.990 -- 8 C 0.944 13 1 H 0.992 -- 8 C 0.951 14 1 H 0.992 -- 7 C 0.948 15 1 H 0.990 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.995 -- 10 C 0.939 18 1 H 0.991 -- 9 C 0.954 19 1 H 0.992 -- 9 C 0.964 20 1 H 0.996 -- 4 C 0.951 21 1 H 0.994 -- 4 C 0.943 22 1 H 0.993 -- 5 C 0.948 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.978 -- 1 N 1.002 25 C 0.977 61 H 0.962 60 H 0.933 25 6 C 3.986 -- 26 C 1.016 24 C 0.977 63 H 0.949 62 H 0.917 26 6 C 3.968 -- 27 N 1.497 35 C 1.238 25 C 1.016 27 7 N 3.049 -- 26 C 1.497 28 C 1.309 28 6 C 3.969 -- 29 N 1.552 27 N 1.309 64 H 0.956 29 7 N 3.060 -- 28 C 1.552 30 C 1.267 30 6 C 3.978 -- 31 C 1.272 29 N 1.267 35 C 1.245 31 6 C 3.989 -- 32 C 1.556 30 C 1.272 65 H 0.966 34 C 0.118 32 6 C 3.988 -- 31 C 1.556 33 C 1.322 66 H 0.968 33 6 C 3.990 -- 34 C 1.555 32 C 1.322 67 H 0.968 34 6 C 3.990 -- 33 C 1.555 35 C 1.283 68 H 0.964 31 C 0.118 35 6 C 3.988 -- 34 C 1.283 30 C 1.245 26 C 1.238 36 6 C 3.985 -- 11 N 1.008 37 C 0.976 70 H 0.951 69 H 0.919 37 6 C 3.989 -- 38 C 1.014 36 C 0.976 71 H 0.950 72 H 0.939 38 6 C 3.877 -- 39 N 1.358 47 C 1.260 37 C 1.014 39 7 N 3.393 -- 38 C 1.358 40 C 1.234 2 Mo 0.502 40 6 C 3.969 -- 41 N 1.610 39 N 1.234 73 H 0.915 41 7 N 3.066 -- 40 C 1.610 42 C 1.221 42 6 C 3.952 -- 43 C 1.308 47 C 1.232 41 N 1.221 43 6 C 3.978 -- 44 C 1.517 42 C 1.308 74 H 0.966 46 C 0.108 44 6 C 3.947 -- 43 C 1.517 45 C 1.337 75 H 0.969 45 6 C 3.987 -- 46 C 1.540 44 C 1.337 76 H 0.968 46 6 C 3.950 -- 45 C 1.540 47 C 1.279 77 H 0.963 43 C 0.108 47 6 C 3.987 -- 46 C 1.279 38 C 1.260 42 C 1.232 48 6 C 3.983 -- 3 N 1.014 49 C 0.984 78 H 0.946 79 H 0.931 49 6 C 3.990 -- 50 C 1.020 48 C 0.984 81 H 0.945 80 H 0.943 50 6 C 3.965 -- 51 N 1.486 59 C 1.239 49 C 1.020 51 7 N 3.093 -- 50 C 1.486 52 C 1.305 52 6 C 3.972 -- 53 N 1.555 51 N 1.305 82 H 0.955 53 7 N 3.057 -- 52 C 1.555 54 C 1.261 54 6 C 3.977 -- 55 C 1.276 53 N 1.261 59 C 1.243 55 6 C 3.989 -- 56 C 1.552 54 C 1.276 83 H 0.966 58 C 0.117 56 6 C 3.988 -- 55 C 1.552 57 C 1.323 84 H 0.968 57 6 C 3.989 -- 58 C 1.554 56 C 1.323 85 H 0.968 58 6 C 3.989 -- 57 C 1.554 59 C 1.284 86 H 0.964 55 C 0.117 59 6 C 3.987 -- 58 C 1.284 54 C 1.243 50 C 1.239 60 1 H 0.992 -- 24 C 0.933 61 1 H 0.996 -- 24 C 0.962 62 1 H 0.991 -- 25 C 0.917 63 1 H 0.994 -- 25 C 0.949 64 1 H 0.998 -- 28 C 0.956 65 1 H 0.996 -- 31 C 0.966 66 1 H 0.996 -- 32 C 0.968 67 1 H 0.996 -- 33 C 0.968 68 1 H 0.997 -- 34 C 0.964 69 1 H 0.994 -- 36 C 0.919 70 1 H 0.992 -- 36 C 0.951 71 1 H 0.989 -- 37 C 0.950 72 1 H 0.986 -- 37 C 0.939 73 1 H 0.995 -- 40 C 0.915 74 1 H 0.995 -- 43 C 0.966 75 1 H 0.996 -- 44 C 0.969 76 1 H 0.996 -- 45 C 0.968 77 1 H 0.996 -- 46 C 0.963 78 1 H 0.994 -- 48 C 0.946 79 1 H 0.995 -- 48 C 0.931 80 1 H 0.993 -- 49 C 0.943 81 1 H 0.993 -- 49 C 0.945 82 1 H 0.999 -- 52 C 0.955 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.995 -- 56 C 0.968 85 1 H 0.995 -- 57 C 0.968 86 1 H 0.996 -- 58 C 0.964 87 7 N 3.268 -- 2 Mo 1.214 89 H 0.928 88 H 0.891 88 1 H 0.956 -- 87 N 0.891 89 1 H 0.969 -- 87 N 0.928 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.832 4.238 12.660 full: -7.148 4.316 12.808 38.862 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -24.208 -0.583 -43.512 -143.802 66.026 67.720 q+dip: -21.405 2.806 -41.305 -150.907 64.872 62.710 full: -17.521 -4.435 -40.536 -149.073 65.118 58.057 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 723.7455870 center of mass at/Å : -4.8228540 1.6874670 3.6685861 moments of inertia/u·Å² : 0.3897094E+04 0.1263469E+05 0.1354154E+05 rotational constants/cm⁻¹ : 0.4325693E-02 0.1334234E-02 0.1244883E-02 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9139643 2 42 Mo 3 7 N 1.9408942 (max) 3 7 N 4 6 C 1.4514445 4 6 C 5 6 C 1.5259357 5 6 C 6 7 N 1.4703233 6 7 N 7 6 C 1.4644619 1 7 N 8 6 C 1.4461312 7 6 C 8 6 C 1.5340873 6 7 N 9 6 C 1.4716058 9 6 C 10 6 C 1.5226245 2 42 Mo 11 7 N 1.9086568 10 6 C 11 7 N 1.4436477 8 6 C 12 1 H 1.1014946 8 6 C 13 1 H 1.0997744 7 6 C 14 1 H 1.0942905 7 6 C 15 1 H 1.0983417 10 6 C 16 1 H 1.0977905 10 6 C 17 1 H 1.1030905 9 6 C 18 1 H 1.0918861 9 6 C 19 1 H 1.0953325 4 6 C 20 1 H 1.0982628 4 6 C 21 1 H 1.1031754 5 6 C 22 1 H 1.0898697 5 6 C 23 1 H 1.0965125 1 7 N 24 6 C 1.4471602 24 6 C 25 6 C 1.5358247 26 6 C 27 7 N 1.3129190 27 7 N 28 6 C 1.3404228 28 6 C 29 7 N 1.2975141 29 7 N 30 6 C 1.3521171 30 6 C 31 6 C 1.4089708 31 6 C 32 6 C 1.3673179 32 6 C 33 6 C 1.4040775 33 6 C 34 6 C 1.3678857 26 6 C 35 6 C 1.4224065 30 6 C 35 6 C 1.4219018 34 6 C 35 6 C 1.4088663 11 7 N 36 6 C 1.4370376 36 6 C 37 6 C 1.5345238 38 6 C 39 7 N 1.3444650 39 7 N 40 6 C 1.3644759 40 6 C 41 7 N 1.2861750 41 7 N 42 6 C 1.3578263 42 6 C 43 6 C 1.4008086 43 6 C 44 6 C 1.3725530 44 6 C 45 6 C 1.4012860 45 6 C 46 6 C 1.3709392 38 6 C 47 6 C 1.4232522 42 6 C 47 6 C 1.4216452 46 6 C 47 6 C 1.4127047 3 7 N 48 6 C 1.4474539 48 6 C 49 6 C 1.5426285 50 6 C 51 7 N 1.3148401 51 7 N 52 6 C 1.3416930 52 6 C 53 7 N 1.2959533 53 7 N 54 6 C 1.3536235 54 6 C 55 6 C 1.4076897 55 6 C 56 6 C 1.3676334 56 6 C 57 6 C 1.4040465 57 6 C 58 6 C 1.3681343 50 6 C 59 6 C 1.4241499 54 6 C 59 6 C 1.4228431 58 6 C 59 6 C 1.4095656 24 6 C 60 1 H 1.0951758 24 6 C 61 1 H 1.0975532 25 6 C 62 1 H 1.0958201 25 6 C 63 1 H 1.0932152 28 6 C 64 1 H 1.0834754 31 6 C 65 1 H 1.0783043 32 6 C 66 1 H 1.0792726 33 6 C 67 1 H 1.0792640 34 6 C 68 1 H 1.0787301 36 6 C 69 1 H 1.0989607 36 6 C 70 1 H 1.1008128 37 6 C 71 1 H 1.0917730 37 6 C 72 1 H 1.0946354 40 6 C 73 1 H 1.0823390 43 6 C 74 1 H 1.0782834 44 6 C 75 1 H 1.0790439 45 6 C 76 1 H 1.0795132 46 6 C 77 1 H 1.0772824 48 6 C 78 1 H 1.1036023 48 6 C 79 1 H 1.0936169 49 6 C 80 1 H 1.0908791 49 6 C 81 1 H 1.0937577 52 6 C 82 1 H 1.0841302 55 6 C 83 1 H 1.0782934 56 6 C 84 1 H 1.0793427 57 6 C 85 1 H 1.0793917 58 6 C 86 1 H 1.0782220 2 42 Mo 87 7 N 1.9066599 87 7 N 88 1 H 1.0212490 87 7 N 89 1 H 1.0188015 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901157 1.1036023 1.0772824 6 C 6 C 27 1.4297890 1.5426285 1.3673179 1 H 7 N 2 1.0200252 1.0212490 1.0188015 6 C 7 N 21 1.3829186 1.4716058 1.2861750 7 N 42 Mo 4 1.9175438 1.9408942 1.9066599 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.86 16.33 20.43 21.97 34.18 42.62 eigval : 50.86 58.78 64.33 68.61 74.09 83.69 eigval : 91.32 98.10 102.55 118.23 132.75 139.58 eigval : 149.59 153.31 160.58 164.34 168.25 172.88 eigval : 182.49 194.48 197.60 217.51 229.39 231.04 eigval : 233.20 241.98 251.38 259.48 268.22 274.14 eigval : 295.05 299.28 310.93 324.48 329.20 374.57 eigval : 375.10 376.74 378.10 388.72 396.33 409.81 eigval : 418.73 424.49 425.11 432.48 444.57 447.98 eigval : 457.03 458.53 465.76 487.52 493.30 504.00 eigval : 506.17 508.28 510.44 516.33 517.29 525.80 eigval : 528.71 540.38 541.98 569.10 582.88 590.19 eigval : 599.26 602.15 604.11 615.12 620.98 632.53 eigval : 643.26 678.49 723.35 729.30 737.23 742.60 eigval : 743.38 747.75 764.73 766.35 769.90 774.88 eigval : 799.61 804.76 807.32 808.96 809.79 856.13 eigval : 861.01 866.96 869.37 874.90 875.60 878.66 eigval : 879.31 882.94 885.36 892.79 896.25 904.50 eigval : 914.91 917.26 920.33 929.86 930.50 932.81 eigval : 937.42 950.39 970.85 971.69 977.76 1003.97 eigval : 1010.64 1014.54 1020.31 1037.63 1042.02 1051.58 eigval : 1057.68 1061.89 1064.29 1069.76 1070.07 1073.40 eigval : 1075.72 1090.17 1093.17 1101.49 1114.40 1118.69 eigval : 1122.73 1135.10 1141.64 1142.89 1144.95 1150.13 eigval : 1160.94 1176.50 1177.22 1177.52 1180.44 1182.44 eigval : 1183.52 1188.73 1191.10 1196.98 1202.18 1208.10 eigval : 1219.37 1222.99 1227.51 1231.47 1232.98 1234.81 eigval : 1238.18 1241.89 1246.33 1249.25 1250.99 1256.18 eigval : 1261.02 1279.44 1282.10 1302.07 1303.16 1317.42 eigval : 1321.30 1321.89 1323.64 1324.72 1328.44 1332.08 eigval : 1333.13 1335.63 1342.82 1344.72 1346.38 1349.70 eigval : 1351.73 1358.83 1362.25 1379.01 1390.03 1390.73 eigval : 1414.87 1421.22 1423.71 1440.30 1443.35 1443.88 eigval : 1446.83 1449.80 1452.04 1455.82 1458.76 1459.01 eigval : 1469.15 1478.38 1482.90 1487.79 1489.25 1493.46 eigval : 1518.11 1540.96 1542.56 1547.92 1556.81 1564.86 eigval : 1568.65 1588.86 1602.96 1604.30 2816.34 2817.91 eigval : 2819.84 2840.85 2857.52 2881.02 2881.93 2889.81 eigval : 2901.12 2902.45 2908.19 2921.73 2929.64 2931.45 eigval : 2934.65 2942.39 2948.37 2952.26 2953.40 2954.29 eigval : 2978.90 2983.44 2989.01 3009.57 3031.81 3042.91 eigval : 3062.70 3088.09 3088.99 3090.30 3093.59 3096.18 eigval : 3099.13 3101.99 3106.93 3111.33 3111.53 3112.76 eigval : 3116.26 3288.44 3324.42 reduced masses (amu) 1: 22.77 2: 22.60 3: 14.51 4: 14.05 5: 13.98 6: 19.64 7: 17.07 8: 12.23 9: 12.34 10: 12.15 11: 17.06 12: 10.78 13: 12.01 14: 13.00 15: 12.50 16: 14.18 17: 11.99 18: 11.35 19: 12.16 20: 11.25 21: 14.47 22: 16.59 23: 16.78 24: 12.30 25: 21.56 26: 12.14 27: 11.74 28: 13.91 29: 11.82 30: 17.64 31: 18.62 32: 13.41 33: 11.67 34: 18.98 35: 13.42 36: 12.11 37: 15.61 38: 16.44 39: 15.08 40: 10.21 41: 12.58 42: 18.05 43: 17.53 44: 13.51 45: 22.06 46: 18.89 47: 20.69 48: 9.24 49: 9.15 50: 11.33 51: 9.64 52: 11.05 53: 10.54 54: 11.55 55: 12.40 56: 10.34 57: 9.95 58: 10.26 59: 8.74 60: 10.03 61: 11.31 62: 10.72 63: 9.82 64: 11.37 65: 12.01 66: 12.93 67: 12.33 68: 12.26 69: 12.21 70: 10.58 71: 10.63 72: 11.45 73: 9.78 74: 12.11 75: 16.73 76: 10.05 77: 10.59 78: 10.98 79: 11.48 80: 24.24 81: 12.93 82: 10.45 83: 10.81 84: 11.03 85: 10.59 86: 4.52 87: 9.67 88: 9.43 89: 4.87 90: 11.32 91: 8.52 92: 10.37 93: 4.41 94: 5.86 95: 5.35 96: 10.03 97: 5.81 98: 9.25 99: 11.38 100: 11.45 101: 7.33 102: 5.22 103: 5.29 104: 7.41 105: 5.36 106: 4.66 107: 6.73 108: 4.44 109: 10.57 110: 6.33 111: 6.13 112: 11.59 113: 4.36 114: 5.88 115: 3.94 116: 3.90 117: 3.95 118: 8.36 119: 3.57 120: 3.40 121: 3.47 122: 8.43 123: 8.85 124: 8.72 125: 9.18 126: 8.22 127: 10.91 128: 7.44 129: 6.89 130: 7.75 131: 8.51 132: 7.01 133: 6.67 134: 7.55 135: 7.64 136: 7.42 137: 7.25 138: 6.55 139: 9.29 140: 8.75 141: 8.30 142: 8.01 143: 7.55 144: 8.53 145: 9.93 146: 6.49 147: 6.27 148: 6.60 149: 8.79 150: 6.56 151: 5.78 152: 3.25 153: 4.92 154: 3.74 155: 6.18 156: 3.05 157: 3.82 158: 7.76 159: 7.71 160: 5.46 161: 7.28 162: 4.12 163: 5.18 164: 5.62 165: 5.11 166: 5.18 167: 4.25 168: 4.69 169: 4.26 170: 5.77 171: 5.11 172: 5.48 173: 5.14 174: 4.39 175: 3.62 176: 6.68 177: 6.98 178: 5.17 179: 8.26 180: 4.38 181: 4.92 182: 7.69 183: 3.80 184: 7.55 185: 6.22 186: 5.10 187: 8.26 188: 4.67 189: 4.55 190: 8.32 191: 7.33 192: 8.69 193: 4.48 194: 9.80 195: 9.28 196: 9.80 197: 11.17 198: 10.89 199: 8.01 200: 3.40 201: 4.29 202: 8.23 203: 9.17 204: 8.21 205: 2.03 206: 2.18 207: 5.91 208: 1.94 209: 1.94 210: 1.91 211: 1.87 212: 1.92 213: 2.44 214: 10.57 215: 10.41 216: 1.87 217: 11.48 218: 11.81 219: 11.85 220: 12.03 221: 4.47 222: 12.22 223: 9.99 224: 11.62 225: 11.50 226: 11.49 227: 1.74 228: 1.78 229: 1.84 230: 1.93 231: 1.82 232: 1.56 233: 1.50 234: 1.63 235: 1.75 236: 1.63 237: 1.81 238: 1.75 239: 1.72 240: 1.68 241: 1.75 242: 1.84 243: 1.77 244: 1.76 245: 1.73 246: 1.69 247: 1.64 248: 1.74 249: 1.64 250: 1.71 251: 1.78 252: 1.78 253: 1.77 254: 1.76 255: 1.77 256: 1.78 257: 1.81 258: 1.83 259: 1.83 260: 1.88 261: 1.87 262: 1.88 263: 1.88 264: 1.88 265: 1.86 266: 1.69 267: 1.91 IR intensities (km·mol⁻¹) 1: 0.91 2: 2.17 3: 1.05 4: 0.34 5: 0.59 6: 1.27 7: 2.22 8: 0.30 9: 1.64 10: 1.06 11: 0.36 12: 1.92 13: 1.00 14: 4.99 15: 0.26 16: 1.32 17: 0.50 18: 0.26 19: 0.62 20: 0.50 21: 0.05 22: 1.84 23: 2.78 24: 5.70 25: 4.92 26: 0.88 27: 0.40 28: 1.44 29: 0.07 30: 1.14 31: 0.39 32: 7.58 33: 1.15 34: 12.92 35: 6.55 36: 2.25 37: 4.77 38: 1.71 39: 0.40 40: 11.40 41: 0.56 42: 0.38 43: 3.89 44: 2.31 45: 3.41 46: 13.26 47: 50.94 48: 2.41 49: 5.02 50: 0.82 51: 1.67 52: 12.44 53: 3.12 54: 6.03 55: 19.15 56: 10.73 57: 0.86 58: 8.75 59: 32.21 60: 2.65 61: 0.44 62: 6.23 63: 51.55 64: 8.17 65: 21.61 66: 9.37 67: 4.59 68: 9.50 69: 7.92 70: 13.81 71: 11.91 72: 12.75 73: 1.13 74: 66.13 75: 25.19 76: 4.63 77: 0.35 78: 3.87 79: 7.14 80: 66.78 81: 33.00 82: 4.49 83: 13.46 84: 10.44 85: 5.72 86:136.41 87: 8.53 88: 19.61 89: 80.09 90: 7.53 91: 1.97 92: 8.33 93: 39.07 94:115.86 95: 3.72 96: 5.38 97: 49.65 98: 7.69 99: 3.24 100: 0.65 101: 8.10 102: 10.30 103: 5.61 104: 9.77 105: 4.85 106: 0.52 107: 12.64 108: 5.95 109: 16.55 110: 13.85 111: 6.30 112: 37.49 113: 1.83 114: 7.65 115: 0.08 116: 1.19 117: 1.21 118: 90.44 119: 1.18 120: 0.51 121: 0.61 122: 10.98 123: 23.68 124: 27.97 125: 16.79 126: 25.38 127: 20.05 128: 2.98 129: 3.60 130: 9.03 131: 51.12 132: 14.48 133: 0.48 134: 12.78 135: 7.48 136: 2.65 137: 10.48 138: 2.32 139: 23.16 140: 48.35 141: 68.27 142: 25.74 143: 19.97 144: 55.01 145: 0.71 146: 5.22 147: 0.76 148: 8.36 149: 45.07 150: 16.46 151: 66.37 152: 1.97 153: 7.41 154: 37.00 155: 11.13 156: 2.62 157: 1.32 158: 0.23 159: 4.87 160: 9.19 161: 6.85 162: 5.04 163: 10.62 164: 14.41 165: 26.32 166: 7.28 167: 27.76 168: 9.95 169: 4.33 170: 15.21 171: 20.68 172: 8.31 173: 9.76 174: 32.27 175: 14.70 176: 47.69 177: 28.09 178: 29.07 179: 9.30 180: 12.14 181: 6.57 182:164.20 183: 91.87 184: 4.81 185: 22.46 186: 11.26 187: 2.93 188: 4.81 189: 1.84 190: 33.43 191: 15.74 192: 24.98 193: 0.43 194: 50.90 195: 36.78 196: 21.58 197: 54.72 198: 81.32 199: 65.36 200: 53.17 201: 15.80 202:133.65 203: 5.02 204: 6.03 205: 13.41 206: 16.72 207:230.48 208: 7.56 209: 1.06 210: 5.24 211: 12.35 212: 0.27 213: 11.67 214: 29.69 215:202.85 216: 3.83 217:113.61 218: 49.69 219: 87.71 220: 33.65 221:128.90 222:133.55 223:299.40 224: 60.21 225: 1.62 226: 0.55 227: 96.53 228: 47.37 229: 14.46 230: 24.02 231: 81.44 232:117.72 233: 65.08 234: 16.19 235: 41.29 236: 60.63 237: 51.72 238: 31.43 239: 17.76 240: 16.23 241: 32.36 242: 7.23 243: 36.76 244: 24.86 245: 27.31 246: 35.89 247: 25.62 248: 2.19 249: 10.69 250: 10.37 251: 58.18 252: 42.95 253: 1.16 254: 1.21 255: 2.11 256: 7.26 257: 16.13 258: 16.47 259: 33.13 260: 33.39 261: 52.35 262: 4.49 263: 32.61 264: 61.50 265: 37.59 266:499.63 267: 23.92 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: 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178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 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 261 : : # 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 7.86 -2.53115 ( 0.06%) -1.60461 ( 99.94%) -1.60517 2 16.33 -2.09819 ( 1.12%) -1.38811 ( 98.88%) -1.39609 3 20.43 -1.96528 ( 2.71%) -1.32161 ( 97.29%) -1.33908 4 21.97 -1.92247 ( 3.59%) -1.30019 ( 96.41%) -1.32254 5 34.18 -1.66085 ( 17.93%) -1.16919 ( 82.07%) -1.25734 6 42.62 -1.53049 ( 34.56%) -1.10383 ( 65.44%) -1.25127 7 50.86 -1.42622 ( 51.71%) -1.05147 ( 48.29%) -1.24525 8 58.78 -1.34101 ( 65.63%) -1.00862 ( 34.37%) -1.22678 9 64.33 -1.28790 ( 73.27%) -0.98187 ( 26.73%) -1.20609 10 68.61 -1.25008 ( 78.00%) -0.96280 ( 22.00%) -1.18688 11 74.09 -1.20504 ( 82.82%) -0.94006 ( 17.18%) -1.15951 12 83.69 -1.13369 ( 88.70%) -0.90395 ( 11.30%) -1.10773 13 91.32 -1.08278 ( 91.75%) -0.87812 ( 8.25%) -1.06590 14 98.10 -1.04104 ( 93.68%) -0.85688 ( 6.32%) -1.02940 15 102.55 -1.01527 ( 94.65%) -0.84375 ( 5.35%) -1.00610 16 118.23 -0.93296 ( 96.90%) -0.80161 ( 3.10%) -0.92889 17 132.75 -0.86638 ( 98.03%) -0.76729 ( 1.97%) -0.86442 18 139.58 -0.83769 ( 98.38%) -0.75242 ( 1.62%) -0.83631 19 149.59 -0.79826 ( 98.77%) -0.73189 ( 1.23%) -0.79744 20 153.31 -0.78436 ( 98.88%) -0.72463 ( 1.12%) -0.78369 21 160.58 -0.75819 ( 99.07%) -0.71091 ( 0.93%) -0.75775 22 164.34 -0.74515 ( 99.15%) -0.70405 ( 0.85%) -0.74480 23 168.25 -0.73196 ( 99.23%) -0.69709 ( 0.77%) -0.73169 24 172.88 -0.71675 ( 99.31%) -0.68904 ( 0.69%) -0.71655 25 182.49 -0.68658 ( 99.44%) -0.67301 ( 0.56%) -0.68650 26 194.48 -0.65136 ( 99.57%) -0.65416 ( 0.43%) -0.65137 27 197.60 -0.64262 ( 99.59%) -0.64945 ( 0.41%) -0.64265 28 217.51 -0.59024 ( 99.72%) -0.62100 ( 0.28%) -0.59033 29 229.39 -0.56162 ( 99.77%) -0.60525 ( 0.23%) -0.56172 30 231.04 -0.55780 ( 99.78%) -0.60313 ( 0.22%) -0.55790 31 233.20 -0.55282 ( 99.79%) -0.60037 ( 0.21%) -0.55292 32 241.98 -0.53316 ( 99.82%) -0.58942 ( 0.18%) -0.53327 33 251.38 -0.51307 ( 99.84%) -0.57813 ( 0.16%) -0.51317 34 259.48 -0.49649 ( 99.86%) -0.56873 ( 0.14%) -0.49659 35 268.22 -0.47932 ( 99.88%) -0.55893 ( 0.12%) -0.47942 36 274.14 -0.46808 ( 99.89%) -0.55246 ( 0.11%) -0.46818 37 295.05 -0.43077 ( 99.92%) -0.53068 ( 0.08%) -0.43086 38 299.28 -0.42366 ( 99.92%) -0.52647 ( 0.08%) -0.42374 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.151E+19 24696.366 157.776 152.288 ROT 0.624E+08 888.752 2.981 38.650 INT 0.944E+26 25585.118 160.756 190.937 TR 0.188E+29 1481.254 4.968 45.597 TOT 27066.3721 165.7246 236.5343 989.6593 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.431330E-01 0.754522E+00 0.112385E+00 0.642137E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.485969386768 Eh :: ::.................................................:: :: total energy -132.128106163325 Eh :: :: zero point energy 0.711388823620 Eh :: :: G(RRHO) w/o ZPVE -0.069252047063 Eh :: :: G(RRHO) contrib. 0.642136776557 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.128106163325 Eh | | TOTAL ENTHALPY -131.373584330178 Eh | | TOTAL FREE ENERGY -131.485969386768 Eh | | GRADIENT NORM 0.000534547015 Eh/α | | HOMO-LUMO GAP 0.623179543042 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:44.575 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 45.643 sec * cpu-time: 0 d, 0 h, 5 min, 58.657 sec * ratio c/w: 7.858 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.114 sec * cpu-time: 0 d, 0 h, 0 min, 0.845 sec * ratio c/w: 7.406 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 17.882 sec * cpu-time: 0 d, 0 h, 2 min, 22.907 sec * ratio c/w: 7.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 27.446 sec * cpu-time: 0 d, 0 h, 3 min, 33.448 sec * ratio c/w: 7.777 speedup