----------------------------------------------------------- | ===================== | | 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 12:30:04.055 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 135 5 fragment masses (1/2) : 817.14 18.04 CMA distance (Bohr) : 2.909 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 308 : : # atomic orbitals 307 : : # shells 195 : : # electrons 312 : : 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 -166.1539809 -0.166154E+03 0.441E+00 1.88 0.0 T 2 -166.5540128 -0.400032E+00 0.355E+00 0.57 1.0 T 3 -167.8515506 -0.129754E+01 0.177E+00 1.71 1.0 T 4 -167.9148865 -0.633359E-01 0.131E+00 1.77 1.0 T 5 -167.9122170 0.266951E-02 0.701E-01 1.91 1.0 T 6 -167.9212414 -0.902437E-02 0.591E-01 1.85 1.0 T 7 -167.9233538 -0.211249E-02 0.124E-01 1.81 1.0 T 8 -167.9235568 -0.203005E-03 0.504E-02 1.82 1.0 T 9 -167.9235807 -0.238367E-04 0.594E-02 1.82 1.0 T 10 -167.9235864 -0.570412E-05 0.238E-02 1.82 1.0 T 11 -167.9235959 -0.954184E-05 0.677E-03 1.82 1.2 T 12 -167.9235966 -0.716221E-06 0.808E-03 1.82 1.0 T 13 -167.9235971 -0.488361E-06 0.167E-03 1.82 5.1 T 14 -167.9235971 -0.591572E-08 0.137E-03 1.82 6.2 T 15 -167.9235972 -0.587172E-07 0.124E-03 1.82 6.8 T 16 -167.9235972 -0.163680E-07 0.334E-04 1.82 25.3 T 17 -167.9235972 -0.226518E-08 0.144E-04 1.82 58.6 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6571030 -17.8807 ... ... ... ... 151 2.0000 -0.3365405 -9.1577 152 2.0000 -0.3329117 -9.0590 153 2.0000 -0.3242617 -8.8236 154 2.0000 -0.3188548 -8.6765 155 2.0000 -0.3105439 -8.4503 156 1.0000 -0.2533643 -6.8944 157 1.0000 -0.2413127 -6.5665 (HOMO) 158 -0.1745561 -4.7499 (LUMO) 159 -0.1550967 -4.2204 160 -0.0780692 -2.1244 161 -0.0355551 -0.9675 162 -0.0176122 -0.4793 ... ... ... 307 2.2297107 60.6735 ------------------------------------------------------------- HL-Gap 0.0667566 Eh 1.8165 eV Fermi-level -0.2449443 Eh -6.6653 eV transition dipole moment (au) for excitation: 156 157 X Y Z -0.1186 -0.0195 -0.0679 total (au/Debye): 0.138 0.351 dE (eV) : 0.328 oscillator strength : 0.21639E-03 SCC (total) 0 d, 0 h, 0 min, 0.331 sec SCC setup ... 0 min, 0.003 sec ( 0.955%) Dispersion ... 0 min, 0.003 sec ( 0.855%) classical contributions ... 0 min, 0.000 sec ( 0.073%) integral evaluation ... 0 min, 0.012 sec ( 3.563%) iterations ... 0 min, 0.205 sec ( 61.849%) molecular gradient ... 0 min, 0.067 sec ( 20.362%) printout ... 0 min, 0.041 sec ( 12.332%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.901574125990 Eh :: :: total w/o Gsasa/hb -165.857713254859 Eh :: :: gradient norm 0.081913412129 Eh/a0 :: :: HOMO-LUMO gap 1.816539442987 eV :: ::.................................................:: :: SCC energy -167.923597214103 Eh :: :: -> isotropic ES 0.116310087135 Eh :: :: -> anisotropic ES 0.048505087960 Eh :: :: -> anisotropic XC 0.100409334927 Eh :: :: -> dispersion -0.186919919531 Eh :: :: -> Gsolv -0.052033899175 Eh :: :: -> Gelec -0.008173028044 Eh :: :: -> Gsasa -0.048384751003 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.009640305801 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 420 : : ANC micro-cycles 20 : : degrees of freedom 414 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1439222196269375E-002 Lowest eigenvalues of input Hessian 0.010000 0.011387 0.011412 0.011424 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011481 0.011551 0.011567 0.011611 0.011686 0.011825 0.011936 0.012020 Highest eigenvalues 1.412661 1.448073 1.459466 1.463925 1.491864 1.492587 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.9235972 -0.167924E+03 0.279E-05 1.82 0.0 T 2 -167.9235972 -0.466116E-11 0.424E-05 1.82 199.3 T 3 -167.9235972 -0.216573E-10 0.134E-05 1.82 632.8 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.066 sec * total energy : -165.9015741 Eh change -0.5404388E-09 Eh gradient norm : 0.0819134 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3844793 α lambda -0.1741017E-01 maximum displ.: 0.0937926 α in ANC's #47, #68, #62, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.0195256 -0.168020E+03 0.155E-01 1.81 0.0 T 2 -168.0194603 0.653114E-04 0.211E-01 1.81 1.0 T 3 -168.0197080 -0.247713E-03 0.731E-02 1.81 1.0 T 4 -168.0197149 -0.690873E-05 0.254E-02 1.81 1.0 T 5 -168.0197230 -0.804172E-05 0.206E-02 1.81 1.0 T 6 -168.0197254 -0.248409E-05 0.444E-03 1.81 1.9 T 7 -168.0197252 0.272863E-06 0.285E-03 1.81 3.0 T 8 -168.0197256 -0.430928E-06 0.174E-03 1.81 4.9 T 9 -168.0197257 -0.560098E-07 0.108E-03 1.81 7.9 T 10 -168.0197257 -0.720104E-08 0.318E-04 1.81 26.6 T 11 -168.0197257 -0.341856E-08 0.200E-04 1.81 42.2 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.068 sec * total energy : -165.9133640 Eh change -0.1178990E-01 Eh gradient norm : 0.0343833 Eh/α predicted -0.9993613E-02 ( -15.24%) displ. norm : 0.3474009 α lambda -0.5051388E-02 maximum displ.: 0.1217316 α in ANC's #47, #41, #44, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.0680337 -0.168068E+03 0.940E-02 1.79 0.0 T 2 -168.0679819 0.518434E-04 0.145E-01 1.78 1.0 T 3 -168.0681388 -0.156925E-03 0.378E-02 1.78 1.0 T 4 -168.0681339 0.484482E-05 0.185E-02 1.78 1.0 T 5 -168.0681407 -0.678879E-05 0.123E-02 1.78 1.0 T 6 -168.0681443 -0.359411E-05 0.382E-03 1.78 2.2 T 7 -168.0681445 -0.194488E-06 0.168E-03 1.78 5.0 T 8 -168.0681446 -0.113611E-06 0.916E-04 1.78 9.2 T 9 -168.0681446 0.775708E-08 0.823E-04 1.78 10.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.067 sec * total energy : -165.9164048 Eh change -0.3040756E-02 Eh gradient norm : 0.0093067 Eh/α predicted -0.2833355E-02 ( -6.82%) displ. norm : 0.2458168 α lambda -0.9456204E-03 maximum displ.: 0.0954276 α in ANC's #47, #10, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.0719519 -0.168072E+03 0.420E-02 1.78 0.0 T 2 -168.0719429 0.905072E-05 0.647E-02 1.77 1.0 T 3 -168.0719736 -0.307371E-04 0.163E-02 1.77 1.0 T 4 -168.0719723 0.134363E-05 0.993E-03 1.77 1.0 T 5 -168.0719742 -0.195200E-05 0.661E-03 1.77 1.3 T 6 -168.0719749 -0.673369E-06 0.226E-03 1.77 3.7 T 7 -168.0719750 -0.142495E-06 0.858E-04 1.77 9.8 T 8 -168.0719751 -0.267771E-07 0.525E-04 1.77 16.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.068 sec * total energy : -165.9170928 Eh change -0.6880221E-03 Eh gradient norm : 0.0067868 Eh/α predicted -0.5014027E-03 ( -27.12%) displ. norm : 0.3276090 α lambda -0.7492415E-03 maximum displ.: 0.1137364 α in ANC's #10, #9, #41, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.0698196 -0.168070E+03 0.415E-02 1.78 0.0 T 2 -168.0698217 -0.217590E-05 0.509E-02 1.78 1.0 T 3 -168.0698436 -0.218824E-04 0.212E-02 1.77 1.0 T 4 -168.0698417 0.189710E-05 0.104E-02 1.78 1.0 T 5 -168.0698442 -0.250850E-05 0.663E-03 1.77 1.3 T 6 -168.0698455 -0.124092E-05 0.266E-03 1.77 3.2 T 7 -168.0698456 -0.954271E-07 0.105E-03 1.77 8.0 T 8 -168.0698456 -0.466170E-07 0.522E-04 1.77 16.2 T 9 -168.0698456 0.687521E-09 0.450E-04 1.77 18.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.067 sec * total energy : -165.9176220 Eh change -0.5291549E-03 Eh gradient norm : 0.0059916 Eh/α predicted -0.4148365E-03 ( -21.60%) displ. norm : 0.3397161 α lambda -0.4934892E-03 maximum displ.: 0.1330378 α in ANC's #10, #9, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.0656785 -0.168066E+03 0.409E-02 1.80 0.0 T 2 -168.0656735 0.501365E-05 0.593E-02 1.79 1.0 T 3 -168.0656927 -0.192552E-04 0.167E-02 1.79 1.0 T 4 -168.0656924 0.392884E-06 0.917E-03 1.79 1.0 T 5 -168.0656934 -0.103024E-05 0.732E-03 1.79 1.2 T 6 -168.0656938 -0.442463E-06 0.126E-03 1.79 6.7 T 7 -168.0656938 -0.192730E-07 0.101E-03 1.79 8.3 T 8 -168.0656939 -0.552017E-07 0.495E-04 1.79 17.1 T 9 -168.0656939 0.836991E-09 0.407E-04 1.79 20.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -165.9179976 Eh change -0.3756757E-03 Eh gradient norm : 0.0060984 Eh/α predicted -0.2752257E-03 ( -26.74%) displ. norm : 0.4326174 α lambda -0.5260954E-03 maximum displ.: 0.1701593 α in ANC's #10, #9, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.0638781 -0.168064E+03 0.377E-02 1.83 0.0 T 2 -168.0638859 -0.781633E-05 0.396E-02 1.82 1.0 T 3 -168.0638927 -0.680711E-05 0.235E-02 1.82 1.0 T 4 -168.0638932 -0.447150E-06 0.885E-03 1.82 1.0 T 5 -168.0638942 -0.103551E-05 0.678E-03 1.82 1.2 T 6 -168.0638946 -0.325555E-06 0.132E-03 1.82 6.4 T 7 -168.0638945 0.170427E-07 0.942E-04 1.82 9.0 T 8 -168.0638946 -0.436933E-07 0.508E-04 1.82 16.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -165.9184016 Eh change -0.4039665E-03 Eh gradient norm : 0.0059006 Eh/α predicted -0.3122804E-03 ( -22.70%) displ. norm : 0.5034324 α lambda -0.5576170E-03 maximum displ.: 0.1928497 α in ANC's #10, #9, #20, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.0619736 -0.168062E+03 0.618E-02 1.87 0.0 T 2 -168.0619346 0.389811E-04 0.107E-01 1.87 1.0 T 3 -168.0620010 -0.663164E-04 0.199E-02 1.87 1.0 T 4 -168.0619977 0.329741E-05 0.131E-02 1.87 1.0 T 5 -168.0620021 -0.441703E-05 0.931E-03 1.87 1.0 T 6 -168.0620026 -0.505011E-06 0.188E-03 1.87 4.5 T 7 -168.0620026 0.169807E-07 0.103E-03 1.87 8.2 T 8 -168.0620027 -0.850561E-07 0.537E-04 1.87 15.7 T 9 -168.0620027 -0.701957E-08 0.366E-04 1.87 23.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.066 sec * total energy : -165.9187929 Eh change -0.3912979E-03 Eh gradient norm : 0.0081880 Eh/α predicted -0.3494720E-03 ( -10.69%) displ. norm : 0.5027313 α lambda -0.5950328E-03 maximum displ.: 0.1865482 α in ANC's #9, #10, #20, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.0672984 -0.168067E+03 0.392E-02 1.90 0.0 T 2 -168.0673006 -0.214556E-05 0.476E-02 1.90 1.0 T 3 -168.0673157 -0.150834E-04 0.223E-02 1.90 1.0 T 4 -168.0673156 0.636630E-07 0.107E-02 1.90 1.0 T 5 -168.0673177 -0.205429E-05 0.519E-03 1.90 1.6 T 6 -168.0673178 -0.150181E-06 0.188E-03 1.90 4.5 T 7 -168.0673178 0.134008E-07 0.106E-03 1.90 8.0 T 8 -168.0673178 -0.293410E-07 0.794E-04 1.90 10.6 T 9 -168.0673178 -0.842732E-08 0.385E-04 1.90 21.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.067 sec * total energy : -165.9191397 Eh change -0.3467699E-03 Eh gradient norm : 0.0083377 Eh/α predicted -0.3727118E-03 ( 7.48%) displ. norm : 0.3770945 α lambda -0.3616810E-03 maximum displ.: 0.1369043 α in ANC's #9, #10, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.0690668 -0.168069E+03 0.391E-02 1.92 0.0 T 2 -168.0690528 0.139707E-04 0.653E-02 1.93 1.0 T 3 -168.0690758 -0.230104E-04 0.137E-02 1.93 1.0 T 4 -168.0690747 0.110484E-05 0.930E-03 1.92 1.0 T 5 -168.0690763 -0.157789E-05 0.380E-03 1.93 2.2 T 6 -168.0690764 -0.116998E-06 0.111E-03 1.93 7.6 T 7 -168.0690764 0.165238E-08 0.636E-04 1.92 13.3 T 8 -168.0690765 -0.223365E-07 0.386E-04 1.93 21.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.066 sec * total energy : -165.9194142 Eh change -0.2745626E-03 Eh gradient norm : 0.0051501 Eh/α predicted -0.2065565E-03 ( -24.77%) displ. norm : 0.4109768 α lambda -0.3231310E-03 maximum displ.: 0.1499065 α in ANC's #9, #4, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.0709407 -0.168071E+03 0.358E-02 1.94 0.0 T 2 -168.0709322 0.850744E-05 0.545E-02 1.94 1.0 T 3 -168.0709466 -0.144262E-04 0.140E-02 1.93 1.0 T 4 -168.0709464 0.241474E-06 0.822E-03 1.93 1.0 T 5 -168.0709471 -0.703234E-06 0.388E-03 1.93 2.2 T 6 -168.0709472 -0.101726E-06 0.946E-04 1.93 8.9 T 7 -168.0709472 0.972364E-09 0.638E-04 1.93 13.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.9196432 Eh change -0.2289854E-03 Eh gradient norm : 0.0041316 Eh/α predicted -0.1888556E-03 ( -17.53%) displ. norm : 0.3692624 α lambda -0.2059622E-03 maximum displ.: 0.1421964 α in ANC's #9, #4, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.0709428 -0.168071E+03 0.261E-02 1.94 0.0 T 2 -168.0709412 0.159144E-05 0.310E-02 1.94 1.0 T 3 -168.0709460 -0.480368E-05 0.138E-02 1.94 1.0 T 4 -168.0709454 0.549920E-06 0.577E-03 1.94 1.5 T 5 -168.0709464 -0.998425E-06 0.336E-03 1.94 2.5 T 6 -168.0709465 -0.881265E-07 0.124E-03 1.94 6.8 T 7 -168.0709465 -0.334109E-07 0.634E-04 1.94 13.3 T 8 -168.0709466 -0.219144E-07 0.250E-04 1.94 33.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.067 sec * total energy : -165.9197807 Eh change -0.1374818E-03 Eh gradient norm : 0.0067140 Eh/α predicted -0.1170245E-03 ( -14.88%) displ. norm : 0.3490426 α lambda -0.1890041E-03 maximum displ.: 0.1376099 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.0706949 -0.168071E+03 0.226E-02 1.94 0.0 T 2 -168.0706934 0.148690E-05 0.283E-02 1.94 1.0 T 3 -168.0706974 -0.402297E-05 0.116E-02 1.94 1.0 T 4 -168.0706969 0.495336E-06 0.541E-03 1.94 1.6 T 5 -168.0706977 -0.837642E-06 0.337E-03 1.94 2.5 T 6 -168.0706978 -0.663537E-07 0.897E-04 1.94 9.4 T 7 -168.0706978 -0.401132E-07 0.512E-04 1.94 16.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.9198916 Eh change -0.1109160E-03 Eh gradient norm : 0.0045948 Eh/α predicted -0.1060164E-03 ( -4.42%) displ. norm : 0.3005064 α lambda -0.1595321E-03 maximum displ.: 0.1277988 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.0695804 -0.168070E+03 0.228E-02 1.95 0.0 T 2 -168.0695770 0.345376E-05 0.349E-02 1.95 1.0 T 3 -168.0695823 -0.528373E-05 0.901E-03 1.95 1.0 T 4 -168.0695819 0.387995E-06 0.447E-03 1.95 1.9 T 5 -168.0695824 -0.537444E-06 0.153E-03 1.95 5.5 T 6 -168.0695824 0.140835E-08 0.669E-04 1.95 12.6 T 7 -168.0695824 -0.203385E-07 0.280E-04 1.95 30.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.9200210 Eh change -0.1294114E-03 Eh gradient norm : 0.0035481 Eh/α predicted -0.8696997E-04 ( -32.80%) displ. norm : 0.4073150 α lambda -0.2651692E-03 maximum displ.: 0.1700527 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.0704034 -0.168070E+03 0.326E-02 1.96 0.0 T 2 -168.0703954 0.795990E-05 0.527E-02 1.96 1.0 T 3 -168.0704081 -0.127171E-04 0.123E-02 1.96 1.0 T 4 -168.0704079 0.274088E-06 0.758E-03 1.96 1.1 T 5 -168.0704083 -0.450816E-06 0.377E-03 1.96 2.2 T 6 -168.0704084 -0.104316E-06 0.854E-04 1.96 9.9 T 7 -168.0704084 -0.529934E-08 0.502E-04 1.96 16.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.9202223 Eh change -0.2012516E-03 Eh gradient norm : 0.0052519 Eh/α predicted -0.1545850E-03 ( -23.19%) displ. norm : 0.4650104 α lambda -0.2353481E-03 maximum displ.: 0.1960661 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.0684031 -0.168068E+03 0.333E-02 1.96 0.0 T 2 -168.0683949 0.819247E-05 0.566E-02 1.97 1.0 T 3 -168.0684096 -0.147320E-04 0.121E-02 1.97 1.0 T 4 -168.0684093 0.341697E-06 0.806E-03 1.97 1.0 T 5 -168.0684097 -0.407084E-06 0.562E-03 1.97 1.5 T 6 -168.0684099 -0.217138E-06 0.568E-04 1.97 14.9 T 7 -168.0684099 -0.288728E-08 0.477E-04 1.97 17.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.9204055 Eh change -0.1832685E-03 Eh gradient norm : 0.0061190 Eh/α predicted -0.1431248E-03 ( -21.90%) displ. norm : 0.4859409 α lambda -0.2397554E-03 maximum displ.: 0.1998242 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.0695214 -0.168070E+03 0.348E-02 1.97 0.0 T 2 -168.0695146 0.673286E-05 0.576E-02 1.97 1.0 T 3 -168.0695307 -0.160902E-04 0.130E-02 1.97 1.0 T 4 -168.0695305 0.190874E-06 0.801E-03 1.97 1.1 T 5 -168.0695308 -0.264599E-06 0.693E-03 1.97 1.2 T 6 -168.0695311 -0.321122E-06 0.676E-04 1.97 12.5 T 7 -168.0695311 -0.572518E-08 0.527E-04 1.97 16.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.9205918 Eh change -0.1862644E-03 Eh gradient norm : 0.0050163 Eh/α predicted -0.1481883E-03 ( -20.44%) displ. norm : 0.5180686 α lambda -0.2301585E-03 maximum displ.: 0.2197461 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.0681603 -0.168068E+03 0.307E-02 1.96 0.0 T 2 -168.0681585 0.177413E-05 0.456E-02 1.96 1.0 T 3 -168.0681675 -0.898811E-05 0.134E-02 1.96 1.0 T 4 -168.0681673 0.235065E-06 0.666E-03 1.96 1.3 T 5 -168.0681676 -0.355855E-06 0.684E-03 1.96 1.2 T 6 -168.0681679 -0.253896E-06 0.630E-04 1.96 13.4 T 7 -168.0681679 0.243540E-08 0.493E-04 1.96 17.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -165.9207687 Eh change -0.1768750E-03 Eh gradient norm : 0.0044483 Eh/α predicted -0.1459666E-03 ( -17.47%) displ. norm : 0.4629649 α lambda -0.1956802E-03 maximum displ.: 0.2023351 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.0700235 -0.168070E+03 0.256E-02 1.95 0.0 T 2 -168.0700228 0.673302E-06 0.317E-02 1.95 1.0 T 3 -168.0700272 -0.437672E-05 0.132E-02 1.95 1.0 T 4 -168.0700270 0.185158E-06 0.418E-03 1.95 2.0 T 5 -168.0700275 -0.432369E-06 0.409E-03 1.95 2.1 T 6 -168.0700276 -0.162451E-06 0.680E-04 1.95 12.4 T 7 -168.0700276 0.407383E-08 0.596E-04 1.95 14.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -165.9209156 Eh change -0.1469071E-03 Eh gradient norm : 0.0043865 Eh/α predicted -0.1188159E-03 ( -19.12%) displ. norm : 0.5182838 α lambda -0.1680388E-03 maximum displ.: 0.2318697 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.0684485 -0.168068E+03 0.287E-02 1.94 0.0 T 2 -168.0684474 0.102780E-05 0.333E-02 1.94 1.0 T 3 -168.0684516 -0.419343E-05 0.154E-02 1.94 1.0 T 4 -168.0684509 0.720113E-06 0.462E-03 1.94 1.8 T 5 -168.0684521 -0.115298E-05 0.359E-03 1.94 2.4 T 6 -168.0684522 -0.112816E-06 0.911E-04 1.94 9.3 T 7 -168.0684522 -0.357628E-08 0.596E-04 1.94 14.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9210469 Eh change -0.1312883E-03 Eh gradient norm : 0.0051463 Eh/α predicted -0.1065901E-03 ( -18.81%) displ. norm : 0.4479736 α lambda -0.1833836E-03 maximum displ.: 0.2152524 α in ANC's #6, #4, #5, ... * RMSD in coord.: 0.5372105 α energy gain -0.1947276E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024771935321966E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010065 0.010089 0.010129 0.010170 0.010207 0.010254 0.010379 0.010499 0.010582 0.010686 0.010770 Highest eigenvalues 1.485947 1.487333 1.494012 1.504803 1.515161 1.534074 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.0701554 -0.168070E+03 0.247E-02 1.92 0.0 T 2 -168.0701561 -0.646787E-06 0.173E-02 1.92 1.0 T 3 -168.0701538 0.224910E-05 0.217E-02 1.92 1.0 T 4 -168.0701569 -0.304410E-05 0.443E-03 1.92 1.9 T 5 -168.0701580 -0.111394E-05 0.192E-03 1.92 4.4 T 6 -168.0701582 -0.204192E-06 0.107E-03 1.92 7.9 T 7 -168.0701582 0.326608E-08 0.560E-04 1.92 15.1 T 8 -168.0701582 -0.960901E-08 0.198E-04 1.92 42.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.068 sec * total energy : -165.9211805 Eh change -0.1336224E-03 Eh gradient norm : 0.0043326 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0593743 α lambda -0.7767563E-04 maximum displ.: 0.0234692 α in ANC's #7, #23, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.0702589 -0.168070E+03 0.102E-02 1.93 0.0 T 2 -168.0702582 0.666223E-06 0.151E-02 1.93 1.0 T 3 -168.0702598 -0.152216E-05 0.440E-03 1.93 1.9 T 4 -168.0702598 -0.209493E-07 0.234E-03 1.93 3.6 T 5 -168.0702598 -0.473565E-07 0.177E-03 1.93 4.8 T 6 -168.0702598 -0.206406E-07 0.293E-04 1.93 28.9 T 7 -168.0702598 0.156851E-08 0.257E-04 1.93 32.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9212446 Eh change -0.6408586E-04 Eh gradient norm : 0.0021264 Eh/α predicted -0.3903578E-04 ( -39.09%) displ. norm : 0.1733116 α lambda -0.1360584E-03 maximum displ.: 0.0708333 α in ANC's #7, #23, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.0700220 -0.168070E+03 0.199E-02 1.94 0.0 T 2 -168.0700224 -0.413038E-06 0.228E-02 1.93 1.0 T 3 -168.0700255 -0.308872E-05 0.113E-02 1.93 1.0 T 4 -168.0700258 -0.349893E-06 0.390E-03 1.93 2.2 T 5 -168.0700260 -0.171993E-06 0.357E-03 1.93 2.4 T 6 -168.0700262 -0.157506E-06 0.808E-04 1.93 10.5 T 7 -168.0700262 0.617243E-08 0.512E-04 1.93 16.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9213316 Eh change -0.8696381E-04 Eh gradient norm : 0.0028137 Eh/α predicted -0.7007290E-04 ( -19.42%) displ. norm : 0.1375561 α lambda -0.5793567E-04 maximum displ.: 0.0606510 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.0700088 -0.168070E+03 0.103E-02 1.94 0.0 T 2 -168.0700094 -0.592875E-06 0.915E-03 1.93 1.0 T 3 -168.0700096 -0.192886E-06 0.746E-03 1.94 1.1 T 4 -168.0700097 -0.151322E-06 0.170E-03 1.94 5.0 T 5 -168.0700098 -0.383246E-07 0.142E-03 1.94 6.0 T 6 -168.0700098 -0.163703E-07 0.336E-04 1.94 25.2 T 7 -168.0700098 0.295699E-09 0.219E-04 1.94 38.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9213811 Eh change -0.4955202E-04 Eh gradient norm : 0.0033899 Eh/α predicted -0.2951601E-04 ( -40.43%) displ. norm : 0.3335084 α lambda -0.1418637E-03 maximum displ.: 0.1437736 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.0700939 -0.168070E+03 0.219E-02 1.94 0.0 T 2 -168.0700955 -0.160107E-05 0.192E-02 1.93 1.0 T 3 -168.0700962 -0.668845E-06 0.164E-02 1.93 1.0 T 4 -168.0700968 -0.619791E-06 0.430E-03 1.93 2.0 T 5 -168.0700970 -0.220443E-06 0.333E-03 1.93 2.5 T 6 -168.0700970 -0.405035E-07 0.535E-04 1.93 15.8 T 7 -168.0700970 -0.471923E-08 0.276E-04 1.93 30.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9214990 Eh change -0.1178824E-03 Eh gradient norm : 0.0036536 Eh/α predicted -0.7882145E-04 ( -33.14%) displ. norm : 0.4941311 α lambda -0.1931995E-03 maximum displ.: 0.2169044 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.0697823 -0.168070E+03 0.304E-02 1.93 0.0 T 2 -168.0697846 -0.235975E-05 0.227E-02 1.92 1.0 T 3 -168.0697841 0.550300E-06 0.254E-02 1.93 1.0 T 4 -168.0697860 -0.198175E-05 0.338E-03 1.93 2.5 T 5 -168.0697864 -0.370574E-06 0.159E-03 1.93 5.3 T 6 -168.0697865 -0.446249E-07 0.114E-03 1.93 7.4 T 7 -168.0697865 -0.220822E-08 0.391E-04 1.93 21.6 T 8 -168.0697865 -0.521496E-08 0.268E-04 1.93 31.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -165.9216574 Eh change -0.1584211E-03 Eh gradient norm : 0.0043576 Eh/α predicted -0.1201968E-03 ( -24.13%) displ. norm : 0.5254466 α lambda -0.2049473E-03 maximum displ.: 0.2321344 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.0696728 -0.168070E+03 0.307E-02 1.91 0.0 T 2 -168.0696747 -0.191892E-05 0.207E-02 1.91 1.0 T 3 -168.0696710 0.369987E-05 0.283E-02 1.91 1.0 T 4 -168.0696759 -0.491353E-05 0.365E-03 1.91 2.3 T 5 -168.0696764 -0.483233E-06 0.248E-03 1.91 3.4 T 6 -168.0696765 -0.721736E-07 0.106E-03 1.91 8.0 T 7 -168.0696765 0.516860E-08 0.540E-04 1.91 15.6 T 8 -168.0696765 -0.191270E-07 0.269E-04 1.91 31.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.067 sec * total energy : -165.9218300 Eh change -0.1725421E-03 Eh gradient norm : 0.0049610 Eh/α predicted -0.1307682E-03 ( -24.21%) displ. norm : 0.5564630 α lambda -0.2584340E-03 maximum displ.: 0.2497211 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.0704252 -0.168070E+03 0.334E-02 1.88 0.0 T 2 -168.0704261 -0.868236E-06 0.292E-02 1.89 1.0 T 3 -168.0704277 -0.158340E-05 0.245E-02 1.89 1.0 T 4 -168.0704294 -0.173765E-05 0.423E-03 1.89 2.0 T 5 -168.0704303 -0.843205E-06 0.416E-03 1.89 2.0 T 6 -168.0704306 -0.305417E-06 0.976E-04 1.89 8.7 T 7 -168.0704306 0.467784E-08 0.722E-04 1.89 11.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9220440 Eh change -0.2140413E-03 Eh gradient norm : 0.0046000 Eh/α predicted -0.1692271E-03 ( -20.94%) displ. norm : 0.5502990 α lambda -0.2501353E-03 maximum displ.: 0.2477733 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.0711496 -0.168071E+03 0.356E-02 1.86 0.0 T 2 -168.0711486 0.987975E-06 0.398E-02 1.87 1.0 T 3 -168.0711551 -0.645795E-05 0.206E-02 1.87 1.0 T 4 -168.0711549 0.209809E-06 0.567E-03 1.87 1.5 T 5 -168.0711559 -0.101600E-05 0.540E-03 1.87 1.6 T 6 -168.0711563 -0.353977E-06 0.985E-04 1.87 8.6 T 7 -168.0711563 -0.351858E-08 0.661E-04 1.87 12.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -165.9222378 Eh change -0.1938497E-03 Eh gradient norm : 0.0046297 Eh/α predicted -0.1629410E-03 ( -15.94%) displ. norm : 0.5163988 α lambda -0.1943925E-03 maximum displ.: 0.2374145 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.0711072 -0.168071E+03 0.318E-02 1.85 0.0 T 2 -168.0711056 0.156138E-05 0.359E-02 1.85 1.0 T 3 -168.0711103 -0.474676E-05 0.182E-02 1.85 1.0 T 4 -168.0711105 -0.121397E-06 0.497E-03 1.85 1.7 T 5 -168.0711111 -0.664275E-06 0.474E-03 1.85 1.8 T 6 -168.0711113 -0.146465E-06 0.729E-04 1.85 11.6 T 7 -168.0711113 -0.643183E-09 0.559E-04 1.85 15.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9224041 Eh change -0.1662397E-03 Eh gradient norm : 0.0049062 Eh/α predicted -0.1231157E-03 ( -25.94%) displ. norm : 0.5214248 α lambda -0.2533735E-03 maximum displ.: 0.2350331 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.0732955 -0.168073E+03 0.306E-02 1.84 0.0 T 2 -168.0732936 0.187205E-05 0.351E-02 1.84 1.0 T 3 -168.0732983 -0.471505E-05 0.172E-02 1.84 1.0 T 4 -168.0732987 -0.417278E-06 0.508E-03 1.84 1.7 T 5 -168.0732991 -0.407958E-06 0.339E-03 1.84 2.5 T 6 -168.0732992 -0.741780E-07 0.648E-04 1.84 13.0 T 7 -168.0732992 -0.165687E-08 0.497E-04 1.84 17.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.9226049 Eh change -0.2008554E-03 Eh gradient norm : 0.0034977 Eh/α predicted -0.1611312E-03 ( -19.78%) displ. norm : 0.6946142 α lambda -0.2692747E-03 maximum displ.: 0.3184691 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.0688973 -0.168069E+03 0.432E-02 1.84 0.0 T 2 -168.0688973 0.527824E-07 0.417E-02 1.84 1.0 T 3 -168.0689005 -0.322418E-05 0.283E-02 1.84 1.0 T 4 -168.0689024 -0.187445E-05 0.763E-03 1.84 1.1 T 5 -168.0689028 -0.467427E-06 0.378E-03 1.84 2.2 T 6 -168.0689029 -0.831485E-07 0.881E-04 1.84 9.6 T 7 -168.0689029 0.416767E-08 0.541E-04 1.84 15.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9227809 Eh change -0.1759640E-03 Eh gradient norm : 0.0072047 Eh/α predicted -0.1996045E-03 ( 13.43%) displ. norm : 0.4556470 α lambda -0.2685255E-03 maximum displ.: 0.2054049 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.0707412 -0.168071E+03 0.328E-02 1.84 0.0 T 2 -168.0707274 0.137411E-04 0.531E-02 1.84 1.0 T 3 -168.0707473 -0.198860E-04 0.128E-02 1.84 1.0 T 4 -168.0707472 0.160114E-06 0.847E-03 1.84 1.0 T 5 -168.0707477 -0.517444E-06 0.249E-03 1.84 3.4 T 6 -168.0707477 -0.616802E-07 0.880E-04 1.84 9.6 T 7 -168.0707477 -0.808265E-08 0.539E-04 1.84 15.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9229405 Eh change -0.1595855E-03 Eh gradient norm : 0.0059554 Eh/α predicted -0.1621385E-03 ( 1.60%) displ. norm : 0.3887710 α lambda -0.1995488E-03 maximum displ.: 0.1792829 α in ANC's #4, #1, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.0737217 -0.168074E+03 0.322E-02 1.85 0.0 T 2 -168.0737155 0.616281E-05 0.513E-02 1.86 1.0 T 3 -168.0737269 -0.114124E-04 0.118E-02 1.85 1.0 T 4 -168.0737269 0.531305E-07 0.763E-03 1.85 1.1 T 5 -168.0737272 -0.358207E-06 0.365E-03 1.85 2.3 T 6 -168.0737274 -0.101673E-06 0.816E-04 1.85 10.4 T 7 -168.0737274 -0.272379E-08 0.676E-04 1.85 12.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9230466 Eh change -0.1061456E-03 Eh gradient norm : 0.0056514 Eh/α predicted -0.1148572E-03 ( 8.21%) displ. norm : 0.4519006 α lambda -0.1621695E-03 maximum displ.: 0.1996893 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.0713597 -0.168071E+03 0.246E-02 1.84 0.0 T 2 -168.0713598 -0.179778E-06 0.240E-02 1.85 1.0 T 3 -168.0713612 -0.137951E-05 0.156E-02 1.85 1.0 T 4 -168.0713617 -0.500670E-06 0.269E-03 1.85 3.1 T 5 -168.0713620 -0.243511E-06 0.157E-03 1.85 5.4 T 6 -168.0713620 -0.167831E-07 0.769E-04 1.85 11.0 T 7 -168.0713620 0.517616E-09 0.339E-04 1.85 24.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.9231685 Eh change -0.1218923E-03 Eh gradient norm : 0.0031662 Eh/α predicted -0.9764402E-04 ( -19.89%) displ. norm : 0.3673369 α lambda -0.1541520E-03 maximum displ.: 0.1723664 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.0725113 -0.168073E+03 0.217E-02 1.84 0.0 T 2 -168.0725125 -0.120874E-05 0.213E-02 1.84 1.0 T 3 -168.0725142 -0.172623E-05 0.133E-02 1.84 1.0 T 4 -168.0725143 -0.378017E-07 0.624E-03 1.84 1.4 T 5 -168.0725150 -0.687263E-06 0.338E-03 1.84 2.5 T 6 -168.0725150 -0.713109E-07 0.603E-04 1.84 14.0 T 7 -168.0725150 0.119911E-08 0.424E-04 1.84 19.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -165.9232725 Eh change -0.1039612E-03 Eh gradient norm : 0.0037189 Eh/α predicted -0.8747727E-04 ( -15.86%) displ. norm : 0.3768518 α lambda -0.8918469E-04 maximum displ.: 0.1814383 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.0717722 -0.168072E+03 0.223E-02 1.85 0.0 T 2 -168.0717712 0.977462E-06 0.287E-02 1.85 1.0 T 3 -168.0717747 -0.352274E-05 0.106E-02 1.85 1.0 T 4 -168.0717747 0.218475E-07 0.418E-03 1.85 2.0 T 5 -168.0717750 -0.356852E-06 0.289E-03 1.85 2.9 T 6 -168.0717751 -0.616125E-07 0.581E-04 1.85 14.5 T 7 -168.0717751 0.163718E-08 0.397E-04 1.85 21.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -165.9233433 Eh change -0.7082493E-04 Eh gradient norm : 0.0032805 Eh/α predicted -0.5092716E-04 ( -28.09%) displ. norm : 0.3104134 α lambda -0.9130731E-04 maximum displ.: 0.1526364 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.0726496 -0.168073E+03 0.171E-02 1.86 0.0 T 2 -168.0726495 0.125207E-06 0.200E-02 1.86 1.0 T 3 -168.0726513 -0.183406E-05 0.887E-03 1.86 1.0 T 4 -168.0726512 0.108519E-06 0.400E-03 1.86 2.1 T 5 -168.0726516 -0.330271E-06 0.236E-03 1.86 3.6 T 6 -168.0726516 -0.522835E-07 0.571E-04 1.86 14.8 T 7 -168.0726516 -0.159787E-08 0.353E-04 1.86 23.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -165.9234160 Eh change -0.7271925E-04 Eh gradient norm : 0.0027463 Eh/α predicted -0.5005482E-04 ( -31.17%) displ. norm : 0.3490403 α lambda -0.9314885E-04 maximum displ.: 0.1743625 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.0724471 -0.168072E+03 0.182E-02 1.87 0.0 T 2 -168.0724452 0.195822E-05 0.237E-02 1.87 1.0 T 3 -168.0724486 -0.346046E-05 0.909E-03 1.87 1.0 T 4 -168.0724485 0.934131E-07 0.446E-03 1.87 1.9 T 5 -168.0724489 -0.376035E-06 0.213E-03 1.87 4.0 T 6 -168.0724489 -0.295421E-07 0.521E-04 1.87 16.2 T 7 -168.0724489 -0.421500E-08 0.352E-04 1.87 24.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -165.9234911 Eh change -0.7507382E-04 Eh gradient norm : 0.0020779 Eh/α predicted -0.5224986E-04 ( -30.40%) displ. norm : 0.3325101 α lambda -0.8624352E-04 maximum displ.: 0.1651314 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.0728543 -0.168073E+03 0.151E-02 1.88 0.0 T 2 -168.0728536 0.667274E-06 0.153E-02 1.88 1.0 T 3 -168.0728549 -0.129223E-05 0.964E-03 1.88 1.0 T 4 -168.0728549 0.673815E-07 0.335E-03 1.88 2.5 T 5 -168.0728554 -0.503168E-06 0.157E-03 1.88 5.4 T 6 -168.0728554 -0.189010E-07 0.535E-04 1.88 15.8 T 7 -168.0728554 -0.739092E-08 0.254E-04 1.88 33.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.9235613 Eh change -0.7020829E-04 Eh gradient norm : 0.0025034 Eh/α predicted -0.4789124E-04 ( -31.79%) displ. norm : 0.3396360 α lambda -0.8572185E-04 maximum displ.: 0.1765705 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.0732531 -0.168073E+03 0.157E-02 1.88 0.0 T 2 -168.0732524 0.794376E-06 0.170E-02 1.88 1.0 T 3 -168.0732538 -0.147476E-05 0.936E-03 1.88 1.0 T 4 -168.0732536 0.195607E-06 0.291E-03 1.88 2.9 T 5 -168.0732541 -0.499126E-06 0.148E-03 1.88 5.7 T 6 -168.0732541 -0.161584E-07 0.539E-04 1.88 15.7 T 7 -168.0732542 -0.526745E-08 0.232E-04 1.88 36.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9236309 Eh change -0.6956420E-04 Eh gradient norm : 0.0024694 Eh/α predicted -0.4780730E-04 ( -31.28%) displ. norm : 0.3537766 α lambda -0.8385247E-04 maximum displ.: 0.1913022 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.0734992 -0.168073E+03 0.177E-02 1.89 0.0 T 2 -168.0734982 0.973391E-06 0.212E-02 1.89 1.0 T 3 -168.0735001 -0.190077E-05 0.935E-03 1.89 1.0 T 4 -168.0734998 0.255039E-06 0.230E-03 1.89 3.7 T 5 -168.0735003 -0.417952E-06 0.182E-03 1.89 4.6 T 6 -168.0735003 -0.354589E-07 0.579E-04 1.89 14.6 T 7 -168.0735003 -0.211827E-08 0.300E-04 1.89 28.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.065 sec * total energy : -165.9236977 Eh change -0.6685944E-04 Eh gradient norm : 0.0020651 Eh/α predicted -0.4717477E-04 ( -29.44%) displ. norm : 0.3427748 α lambda -0.7374558E-04 maximum displ.: 0.1905499 α in ANC's #2, #4, #1, ... * RMSD in coord.: 0.6492571 α energy gain -0.2650854E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9712196143026434E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010033 0.010099 0.010125 0.010188 0.010290 0.010320 0.010532 0.010616 0.010692 0.010736 Highest eigenvalues 1.476328 1.482145 1.492128 1.503898 1.512115 1.533066 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.0734675 -0.168073E+03 0.180E-02 1.89 0.0 T 2 -168.0734664 0.111912E-05 0.225E-02 1.89 1.0 T 3 -168.0734684 -0.203088E-05 0.920E-03 1.89 1.0 T 4 -168.0734683 0.127601E-06 0.262E-03 1.89 3.2 T 5 -168.0734686 -0.281129E-06 0.186E-03 1.89 4.5 T 6 -168.0734686 -0.194308E-07 0.469E-04 1.89 18.0 T 7 -168.0734686 -0.181646E-08 0.263E-04 1.89 32.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9237548 Eh change -0.5702745E-04 Eh gradient norm : 0.0016656 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0509891 α lambda -0.2128178E-04 maximum displ.: 0.0221507 α in ANC's #1, #2, #61, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.0732903 -0.168073E+03 0.621E-03 1.89 0.0 T 2 -168.0732900 0.273815E-06 0.877E-03 1.89 1.0 T 3 -168.0732905 -0.493110E-06 0.280E-03 1.89 3.0 T 4 -168.0732905 0.140901E-07 0.186E-03 1.89 4.5 T 5 -168.0732905 -0.364573E-07 0.724E-04 1.89 11.7 T 6 -168.0732905 -0.208826E-08 0.205E-04 1.89 41.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.9237803 Eh change -0.2556606E-04 Eh gradient norm : 0.0006761 Eh/α predicted -0.1066797E-04 ( -58.27%) displ. norm : 0.1429408 α lambda -0.3776389E-04 maximum displ.: 0.0649388 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -168.0728601 -0.168073E+03 0.126E-02 1.88 0.0 T 2 -168.0728586 0.155635E-05 0.186E-02 1.88 1.0 T 3 -168.0728611 -0.255226E-05 0.580E-03 1.88 1.5 T 4 -168.0728609 0.204664E-06 0.325E-03 1.88 2.6 T 5 -168.0728612 -0.288371E-06 0.152E-03 1.88 5.6 T 6 -168.0728612 -0.891379E-08 0.463E-04 1.88 18.2 T 7 -168.0728612 -0.844005E-08 0.214E-04 1.88 39.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.9238158 Eh change -0.3543002E-04 Eh gradient norm : 0.0013722 Eh/α predicted -0.1905376E-04 ( -46.22%) displ. norm : 0.1422285 α lambda 0.1038798E-04 maximum displ.: 0.0645749 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -168.0722181 -0.168072E+03 0.126E-02 1.87 0.0 T 2 -168.0722165 0.154720E-05 0.185E-02 1.87 1.0 T 3 -168.0722191 -0.254354E-05 0.577E-03 1.87 1.5 T 4 -168.0722189 0.188940E-06 0.309E-03 1.87 2.7 T 5 -168.0722191 -0.269389E-06 0.155E-03 1.87 5.5 T 6 -168.0722192 -0.108950E-07 0.456E-04 1.87 18.5 T 7 -168.0722192 -0.775714E-08 0.214E-04 1.87 39.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -165.9238089 Eh change 0.6815611E-05 Eh gradient norm : 0.0030483 Eh/α predicted 0.5240409E-05 ( -23.11%) displ. norm : 0.0284229 α lambda -0.2733878E-04 maximum displ.: 0.0092731 α in ANC's #19, #61, #24, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -168.0726399 -0.168073E+03 0.826E-03 1.87 0.0 T 2 -168.0726391 0.775758E-06 0.127E-02 1.87 1.0 T 3 -168.0726403 -0.113759E-05 0.334E-03 1.87 2.5 T 4 -168.0726402 0.493299E-07 0.159E-03 1.87 5.3 T 5 -168.0726403 -0.788722E-07 0.702E-04 1.87 12.0 T 6 -168.0726403 -0.125397E-09 0.262E-04 1.87 32.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -165.9238296 Eh change -0.2070215E-04 Eh gradient norm : 0.0018135 Eh/α predicted -0.1369061E-04 ( -33.87%) displ. norm : 0.0814374 α lambda -0.3174457E-04 maximum displ.: 0.0260726 α in ANC's #1, #24, #19, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -168.0734215 -0.168073E+03 0.117E-02 1.88 0.0 T 2 -168.0734206 0.846589E-06 0.165E-02 1.88 1.0 T 3 -168.0734224 -0.176669E-05 0.546E-03 1.88 1.5 T 4 -168.0734223 0.104344E-06 0.206E-03 1.88 4.1 T 5 -168.0734225 -0.163780E-06 0.195E-03 1.88 4.3 T 6 -168.0734225 -0.432976E-07 0.378E-04 1.88 22.4 T 7 -168.0734225 -0.576955E-08 0.268E-04 1.88 31.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9238541 Eh change -0.2441004E-04 Eh gradient norm : 0.0012161 Eh/α predicted -0.1591928E-04 ( -34.78%) displ. norm : 0.1056907 α lambda -0.1488064E-04 maximum displ.: 0.0578090 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -168.0732859 -0.168073E+03 0.619E-03 1.88 0.0 T 2 -168.0732857 0.174718E-06 0.710E-03 1.88 1.2 T 3 -168.0732860 -0.313799E-06 0.349E-03 1.88 2.4 T 4 -168.0732861 -0.110355E-07 0.172E-03 1.88 4.9 T 5 -168.0732861 -0.261373E-07 0.762E-04 1.88 11.1 T 6 -168.0732861 -0.603089E-08 0.150E-04 1.88 56.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.067 sec * total energy : -165.9238747 Eh change -0.2064438E-04 Eh gradient norm : 0.0010569 Eh/α predicted -0.7612061E-05 ( -63.13%) displ. norm : 0.3229082 α lambda -0.4285480E-04 maximum displ.: 0.1728185 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -168.0726138 -0.168073E+03 0.196E-02 1.88 0.0 T 2 -168.0726122 0.161523E-05 0.238E-02 1.88 1.0 T 3 -168.0726150 -0.283598E-05 0.104E-02 1.88 1.0 T 4 -168.0726149 0.954396E-07 0.387E-03 1.88 2.2 T 5 -168.0726153 -0.350200E-06 0.195E-03 1.88 4.3 T 6 -168.0726153 -0.298633E-07 0.464E-04 1.88 18.2 T 7 -168.0726153 -0.953690E-09 0.427E-04 1.88 19.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.9239228 Eh change -0.4807621E-04 Eh gradient norm : 0.0008940 Eh/α predicted -0.2242123E-04 ( -53.36%) displ. norm : 0.3565299 α lambda -0.3311049E-04 maximum displ.: 0.1965885 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -168.0723058 -0.168072E+03 0.202E-02 1.87 0.0 T 2 -168.0723040 0.184198E-05 0.226E-02 1.87 1.0 T 3 -168.0723070 -0.303049E-05 0.116E-02 1.87 1.0 T 4 -168.0723072 -0.220196E-06 0.528E-03 1.87 1.6 T 5 -168.0723075 -0.234806E-06 0.220E-03 1.87 3.8 T 6 -168.0723075 -0.442175E-07 0.448E-04 1.87 18.9 T 7 -168.0723075 -0.156913E-08 0.417E-04 1.87 20.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -165.9239580 Eh change -0.3526321E-04 Eh gradient norm : 0.0010349 Eh/α predicted -0.1749187E-04 ( -50.40%) displ. norm : 0.2428137 α lambda -0.2060391E-04 maximum displ.: 0.1375232 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -168.0728605 -0.168073E+03 0.130E-02 1.88 0.0 T 2 -168.0728600 0.521277E-06 0.138E-02 1.87 1.0 T 3 -168.0728608 -0.856673E-06 0.760E-03 1.88 1.1 T 4 -168.0728610 -0.125146E-06 0.141E-03 1.88 6.0 T 5 -168.0728610 -0.623760E-07 0.129E-03 1.88 6.6 T 6 -168.0728610 -0.111154E-07 0.232E-04 1.88 36.5 T 7 -168.0728610 0.830482E-09 0.217E-04 1.88 38.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -165.9239833 Eh change -0.2527369E-04 Eh gradient norm : 0.0008509 Eh/α predicted -0.1057500E-04 ( -58.16%) displ. norm : 0.3001936 α lambda -0.3026620E-04 maximum displ.: 0.1743518 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -168.0737450 -0.168074E+03 0.156E-02 1.88 0.0 T 2 -168.0737450 0.187175E-07 0.120E-02 1.88 1.0 T 3 -168.0737446 0.336226E-06 0.129E-02 1.88 1.0 T 4 -168.0737455 -0.835932E-06 0.196E-03 1.88 4.3 T 5 -168.0737456 -0.737485E-07 0.136E-03 1.88 6.2 T 6 -168.0737456 -0.115388E-07 0.392E-04 1.88 21.6 T 7 -168.0737456 -0.628233E-09 0.289E-04 1.88 29.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9240199 Eh change -0.3662237E-04 Eh gradient norm : 0.0008390 Eh/α predicted -0.1573982E-04 ( -57.02%) displ. norm : 0.3862519 α lambda -0.3930877E-04 maximum displ.: 0.2238712 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -168.0736597 -0.168074E+03 0.228E-02 1.88 0.0 T 2 -168.0736572 0.248697E-05 0.272E-02 1.88 1.0 T 3 -168.0736609 -0.370799E-05 0.121E-02 1.88 1.0 T 4 -168.0736612 -0.265839E-06 0.309E-03 1.88 2.7 T 5 -168.0736613 -0.144202E-06 0.182E-03 1.88 4.7 T 6 -168.0736613 -0.269488E-07 0.405E-04 1.88 20.9 T 7 -168.0736613 -0.626159E-09 0.407E-04 1.88 20.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9240647 Eh change -0.4479415E-04 Eh gradient norm : 0.0009125 Eh/α predicted -0.2095968E-04 ( -53.21%) displ. norm : 0.3681147 α lambda -0.3236097E-04 maximum displ.: 0.2150900 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -168.0736846 -0.168074E+03 0.200E-02 1.88 0.0 T 2 -168.0736840 0.639844E-06 0.188E-02 1.88 1.0 T 3 -168.0736849 -0.887636E-06 0.136E-02 1.88 1.0 T 4 -168.0736855 -0.623374E-06 0.214E-03 1.88 4.0 T 5 -168.0736856 -0.113992E-06 0.147E-03 1.88 5.8 T 6 -168.0736856 -0.124079E-07 0.504E-04 1.88 16.8 T 7 -168.0736856 0.726942E-09 0.395E-04 1.88 21.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9241021 Eh change -0.3733392E-04 Eh gradient norm : 0.0009401 Eh/α predicted -0.1715602E-04 ( -54.05%) displ. norm : 0.3194133 α lambda -0.2938763E-04 maximum displ.: 0.1847358 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -168.0738881 -0.168074E+03 0.183E-02 1.88 0.0 T 2 -168.0738873 0.741992E-06 0.180E-02 1.88 1.0 T 3 -168.0738882 -0.926907E-06 0.118E-02 1.88 1.0 T 4 -168.0738887 -0.436018E-06 0.178E-03 1.88 4.7 T 5 -168.0738887 -0.574379E-07 0.146E-03 1.88 5.8 T 6 -168.0738888 -0.143915E-07 0.328E-04 1.88 25.7 T 7 -168.0738888 -0.201624E-09 0.220E-04 1.88 38.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9241377 Eh change -0.3562780E-04 Eh gradient norm : 0.0008079 Eh/α predicted -0.1536155E-04 ( -56.88%) displ. norm : 0.4235713 α lambda -0.4123239E-04 maximum displ.: 0.2409493 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -168.0732935 -0.168073E+03 0.240E-02 1.88 0.0 T 2 -168.0732930 0.537149E-06 0.195E-02 1.88 1.0 T 3 -168.0732926 0.414976E-06 0.191E-02 1.88 1.0 T 4 -168.0732942 -0.165968E-05 0.144E-03 1.88 5.9 T 5 -168.0732943 -0.900618E-07 0.946E-04 1.88 8.9 T 6 -168.0732943 -0.236202E-07 0.533E-04 1.88 15.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.067 sec * total energy : -165.9241869 Eh change -0.4922610E-04 Eh gradient norm : 0.0011658 Eh/α predicted -0.2226372E-04 ( -54.77%) displ. norm : 0.5012910 α lambda -0.5305148E-04 maximum displ.: 0.2752326 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -168.0727515 -0.168073E+03 0.290E-02 1.88 0.0 T 2 -168.0727512 0.303678E-06 0.208E-02 1.88 1.0 T 3 -168.0727479 0.338570E-05 0.267E-02 1.89 1.0 T 4 -168.0727524 -0.452044E-05 0.204E-03 1.88 4.1 T 5 -168.0727525 -0.138233E-06 0.168E-03 1.88 5.0 T 6 -168.0727525 -0.262044E-07 0.505E-04 1.88 16.7 T 7 -168.0727525 0.429080E-08 0.303E-04 1.88 27.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9242473 Eh change -0.6038620E-04 Eh gradient norm : 0.0014921 Eh/α predicted -0.2949301E-04 ( -51.16%) displ. norm : 0.5279787 α lambda -0.5173606E-04 maximum displ.: 0.2929826 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -168.0715562 -0.168072E+03 0.312E-02 1.88 0.0 T 2 -168.0715562 -0.413870E-07 0.220E-02 1.88 1.0 T 3 -168.0715529 0.332321E-05 0.278E-02 1.89 1.0 T 4 -168.0715573 -0.443739E-05 0.269E-03 1.88 3.1 T 5 -168.0715575 -0.145381E-06 0.243E-03 1.88 3.5 T 6 -168.0715575 -0.353333E-07 0.487E-04 1.88 17.3 T 7 -168.0715575 0.141787E-08 0.406E-04 1.88 20.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9243011 Eh change -0.5381598E-04 Eh gradient norm : 0.0022948 Eh/α predicted -0.2907666E-04 ( -45.97%) displ. norm : 0.2265639 α lambda -0.5494693E-04 maximum displ.: 0.1069737 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -168.0734556 -0.168073E+03 0.160E-02 1.88 0.0 T 2 -168.0734555 0.683656E-07 0.153E-02 1.88 1.0 T 3 -168.0734560 -0.528890E-06 0.105E-02 1.88 1.0 T 4 -168.0734563 -0.314898E-06 0.136E-03 1.88 6.2 T 5 -168.0734564 -0.311633E-07 0.166E-03 1.88 5.1 T 6 -168.0734564 -0.202657E-07 0.340E-04 1.88 24.8 T 7 -168.0734564 -0.437069E-09 0.195E-04 1.88 43.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.9243371 Eh change -0.3594718E-04 Eh gradient norm : 0.0013481 Eh/α predicted -0.2888531E-04 ( -19.65%) displ. norm : 0.5200244 α lambda -0.5270933E-04 maximum displ.: 0.2943792 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -168.0721999 -0.168072E+03 0.337E-02 1.89 0.0 T 2 -168.0721978 0.214837E-05 0.342E-02 1.89 1.0 T 3 -168.0722015 -0.377495E-05 0.206E-02 1.89 1.0 T 4 -168.0722027 -0.115713E-05 0.378E-03 1.89 2.2 T 5 -168.0722029 -0.218637E-06 0.325E-03 1.89 2.6 T 6 -168.0722030 -0.820909E-07 0.618E-04 1.89 13.7 T 7 -168.0722030 -0.125090E-08 0.624E-04 1.89 13.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -165.9243817 Eh change -0.4463253E-04 Eh gradient norm : 0.0022176 Eh/α predicted -0.2952253E-04 ( -33.85%) displ. norm : 0.1153169 α lambda -0.2948283E-04 maximum displ.: 0.0602911 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -168.0730539 -0.168073E+03 0.893E-03 1.89 0.0 T 2 -168.0730536 0.222993E-06 0.103E-02 1.89 1.0 T 3 -168.0730541 -0.456044E-06 0.478E-03 1.89 1.8 T 4 -168.0730541 -0.207260E-07 0.212E-03 1.89 4.0 T 5 -168.0730542 -0.446708E-07 0.100E-03 1.89 8.4 T 6 -168.0730542 -0.781071E-08 0.210E-04 1.89 40.3 T 7 -168.0730542 -0.146542E-09 0.192E-04 1.89 44.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -165.9244054 Eh change -0.2368567E-04 Eh gradient norm : 0.0013673 Eh/α predicted -0.1493784E-04 ( -36.93%) displ. norm : 0.3589502 α lambda -0.4791806E-04 maximum displ.: 0.2014870 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -168.0736496 -0.168074E+03 0.241E-02 1.89 0.0 T 2 -168.0736482 0.134116E-05 0.249E-02 1.89 1.0 T 3 -168.0736508 -0.254616E-05 0.140E-02 1.89 1.0 T 4 -168.0736512 -0.451156E-06 0.460E-03 1.89 1.8 T 5 -168.0736515 -0.296135E-06 0.250E-03 1.89 3.4 T 6 -168.0736516 -0.392602E-07 0.454E-04 1.89 18.6 T 7 -168.0736516 -0.266084E-09 0.467E-04 1.89 18.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -165.9244459 Eh change -0.4049351E-04 Eh gradient norm : 0.0014325 Eh/α predicted -0.2533194E-04 ( -37.44%) displ. norm : 0.2230272 α lambda -0.1905620E-04 maximum displ.: 0.1352627 α in ANC's #1, #3, #55, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -168.0730889 -0.168073E+03 0.130E-02 1.89 0.0 T 2 -168.0730887 0.249687E-06 0.117E-02 1.89 1.0 T 3 -168.0730890 -0.307537E-06 0.902E-03 1.89 1.0 T 4 -168.0730893 -0.353249E-06 0.168E-03 1.89 5.0 T 5 -168.0730894 -0.422230E-07 0.106E-03 1.89 8.0 T 6 -168.0730894 -0.740022E-08 0.264E-04 1.89 32.0 T 7 -168.0730894 0.580371E-10 0.230E-04 1.89 36.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.067 sec * total energy : -165.9244682 Eh change -0.2230067E-04 Eh gradient norm : 0.0014924 Eh/α predicted -0.9743014E-05 ( -56.31%) displ. norm : 0.3451152 α lambda -0.3789846E-04 maximum displ.: 0.2029074 α in ANC's #1, #3, #55, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -168.0736392 -0.168074E+03 0.214E-02 1.89 0.0 T 2 -168.0736380 0.125577E-05 0.244E-02 1.89 1.0 T 3 -168.0736404 -0.244038E-05 0.119E-02 1.89 1.0 T 4 -168.0736407 -0.261410E-06 0.287E-03 1.89 2.9 T 5 -168.0736408 -0.947144E-07 0.217E-03 1.89 3.9 T 6 -168.0736408 -0.342197E-07 0.413E-04 1.89 20.5 T 7 -168.0736408 0.464524E-09 0.527E-04 1.89 16.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.066 sec * total energy : -165.9245028 Eh change -0.3465980E-04 Eh gradient norm : 0.0015080 Eh/α predicted -0.1995316E-04 ( -42.43%) displ. norm : 0.3511715 α lambda -0.2314926E-04 maximum displ.: 0.2095341 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -168.0728846 -0.168073E+03 0.204E-02 1.88 0.0 T 2 -168.0728841 0.505262E-06 0.191E-02 1.88 1.0 T 3 -168.0728848 -0.742322E-06 0.137E-02 1.88 1.0 T 4 -168.0728854 -0.532187E-06 0.174E-03 1.88 4.8 T 5 -168.0728855 -0.760915E-07 0.160E-03 1.88 5.3 T 6 -168.0728855 -0.212116E-07 0.332E-04 1.88 25.4 T 7 -168.0728855 0.218847E-10 0.289E-04 1.88 29.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.065 sec * total energy : -165.9245255 Eh change -0.2267522E-04 Eh gradient norm : 0.0020572 Eh/α predicted -0.1221118E-04 ( -46.15%) displ. norm : 0.1988506 α lambda -0.2287840E-04 maximum displ.: 0.1144153 α in ANC's #1, #3, #8, ... * RMSD in coord.: 0.4915176 α energy gain -0.8277787E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9778617095029002E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010018 0.010036 0.010081 0.010116 0.010175 0.010301 0.010349 0.010495 0.010615 0.010694 0.010711 Highest eigenvalues 1.475078 1.476919 1.493405 1.502903 1.513607 1.531758 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -168.0738156 -0.168074E+03 0.113E-02 1.88 0.0 T 2 -168.0738155 0.219480E-07 0.962E-03 1.88 1.0 T 3 -168.0738156 -0.958992E-07 0.832E-03 1.88 1.0 T 4 -168.0738159 -0.225858E-06 0.154E-03 1.88 5.5 T 5 -168.0738159 -0.552817E-07 0.105E-03 1.88 8.1 T 6 -168.0738159 -0.815336E-08 0.241E-04 1.88 35.1 T 7 -168.0738159 0.271854E-09 0.176E-04 1.88 47.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.9245439 Eh change -0.1838193E-04 Eh gradient norm : 0.0016572 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0327754 α lambda -0.1159638E-04 maximum displ.: 0.0125436 α in ANC's #22, #2, #35, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -168.0745605 -0.168075E+03 0.485E-03 1.88 0.0 T 2 -168.0745605 -0.117726E-07 0.461E-03 1.88 1.8 T 3 -168.0745606 -0.615584E-07 0.321E-03 1.88 2.6 T 4 -168.0745606 -0.289795E-07 0.624E-04 1.88 13.5 T 5 -168.0745606 -0.106620E-07 0.640E-04 1.88 13.2 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.066 sec * total energy : -165.9245549 Eh change -0.1096442E-04 Eh gradient norm : 0.0005565 Eh/α predicted -0.5834348E-05 ( -46.79%) displ. norm : 0.0558025 α lambda -0.8896029E-05 maximum displ.: 0.0208821 α in ANC's #2, #22, #20, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -168.0748805 -0.168075E+03 0.560E-03 1.88 0.0 T 2 -168.0748804 0.106978E-06 0.641E-03 1.88 1.3 T 3 -168.0748806 -0.216628E-06 0.321E-03 1.88 2.6 T 4 -168.0748806 0.403139E-08 0.102E-03 1.88 8.3 T 5 -168.0748807 -0.351735E-07 0.780E-04 1.88 10.8 T 6 -168.0748807 -0.422784E-08 0.158E-04 1.88 53.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.067 sec * total energy : -165.9245646 Eh change -0.9736429E-05 Eh gradient norm : 0.0010895 Eh/α predicted -0.4455356E-05 ( -54.24%) displ. norm : 0.1074134 α lambda -0.1213664E-04 maximum displ.: 0.0445336 α in ANC's #2, #22, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -168.0745596 -0.168075E+03 0.944E-03 1.88 0.0 T 2 -168.0745594 0.209543E-06 0.110E-02 1.88 1.0 T 3 -168.0745599 -0.530184E-06 0.525E-03 1.88 1.6 T 4 -168.0745599 0.779167E-07 0.157E-03 1.88 5.4 T 5 -168.0745600 -0.127432E-06 0.149E-03 1.88 5.7 T 6 -168.0745600 -0.169485E-07 0.273E-04 1.88 30.9 T 7 -168.0745600 -0.311852E-08 0.144E-04 1.88 58.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -165.9245772 Eh change -0.1255717E-04 Eh gradient norm : 0.0010622 Eh/α predicted -0.6099688E-05 ( -51.42%) displ. norm : 0.1113166 α lambda -0.9689436E-05 maximum displ.: 0.0514739 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -168.0742488 -0.168074E+03 0.878E-03 1.87 0.0 T 2 -168.0742487 0.186225E-06 0.926E-03 1.87 1.0 T 3 -168.0742491 -0.432134E-06 0.523E-03 1.87 1.6 T 4 -168.0742490 0.709625E-07 0.197E-03 1.87 4.3 T 5 -168.0742492 -0.157703E-06 0.104E-03 1.87 8.1 T 6 -168.0742492 -0.718848E-08 0.241E-04 1.87 35.1 T 7 -168.0742492 -0.251094E-08 0.139E-04 1.87 60.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -165.9245885 Eh change -0.1131117E-04 Eh gradient norm : 0.0006802 Eh/α predicted -0.4871866E-05 ( -56.93%) displ. norm : 0.1740846 α lambda -0.1443575E-04 maximum displ.: 0.0851557 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -168.0737800 -0.168074E+03 0.132E-02 1.87 0.0 T 2 -168.0737797 0.335072E-06 0.135E-02 1.87 1.0 T 3 -168.0737804 -0.678142E-06 0.802E-03 1.87 1.1 T 4 -168.0737803 0.463263E-07 0.259E-03 1.87 3.3 T 5 -168.0737805 -0.235652E-06 0.125E-03 1.87 6.8 T 6 -168.0737806 -0.773019E-08 0.326E-04 1.87 25.9 T 7 -168.0737806 -0.454881E-08 0.214E-04 1.87 39.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -165.9246056 Eh change -0.1715246E-04 Eh gradient norm : 0.0008371 Eh/α predicted -0.7339883E-05 ( -57.21%) displ. norm : 0.2484693 α lambda -0.2043774E-04 maximum displ.: 0.1246823 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -168.0732051 -0.168073E+03 0.186E-02 1.86 0.0 T 2 -168.0732044 0.712483E-06 0.193E-02 1.86 1.0 T 3 -168.0732058 -0.141753E-05 0.108E-02 1.86 1.0 T 4 -168.0732057 0.764961E-07 0.209E-03 1.86 4.0 T 5 -168.0732060 -0.339779E-06 0.144E-03 1.86 5.9 T 6 -168.0732061 -0.480900E-07 0.446E-04 1.86 19.0 T 7 -168.0732061 -0.282688E-08 0.284E-04 1.86 29.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -165.9246296 Eh change -0.2397981E-04 Eh gradient norm : 0.0017570 Eh/α predicted -0.1050330E-04 ( -56.20%) displ. norm : 0.3073191 α lambda -0.2617821E-04 maximum displ.: 0.1595325 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -168.0728867 -0.168073E+03 0.227E-02 1.85 0.0 T 2 -168.0728850 0.169787E-05 0.246E-02 1.85 1.0 T 3 -168.0728875 -0.245000E-05 0.134E-02 1.85 1.0 T 4 -168.0728876 -0.100222E-06 0.486E-03 1.85 1.7 T 5 -168.0728881 -0.519882E-06 0.151E-03 1.85 5.6 T 6 -168.0728881 -0.767184E-08 0.528E-04 1.85 16.0 T 7 -168.0728881 -0.102026E-07 0.332E-04 1.85 25.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.071 sec * total energy : -165.9246602 Eh change -0.3056367E-04 Eh gradient norm : 0.0023421 Eh/α predicted -0.1364028E-04 ( -55.37%) displ. norm : 0.2123043 α lambda -0.3181671E-04 maximum displ.: 0.1143680 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -168.0732553 -0.168073E+03 0.150E-02 1.85 0.0 T 2 -168.0732548 0.534240E-06 0.149E-02 1.84 1.0 T 3 -168.0732555 -0.738716E-06 0.946E-03 1.85 1.0 T 4 -168.0732557 -0.176064E-06 0.285E-03 1.85 3.0 T 5 -168.0732559 -0.175182E-06 0.112E-03 1.85 7.6 T 6 -168.0732559 -0.449464E-08 0.337E-04 1.85 25.1 T 7 -168.0732559 -0.310334E-08 0.222E-04 1.85 38.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -165.9246878 Eh change -0.2763325E-04 Eh gradient norm : 0.0020706 Eh/α predicted -0.1663014E-04 ( -39.82%) displ. norm : 0.3292798 α lambda -0.5235131E-04 maximum displ.: 0.1816148 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -168.0738522 -0.168074E+03 0.223E-02 1.84 0.0 T 2 -168.0738514 0.809001E-06 0.204E-02 1.84 1.0 T 3 -168.0738523 -0.866919E-06 0.154E-02 1.84 1.0 T 4 -168.0738530 -0.741212E-06 0.430E-03 1.84 2.0 T 5 -168.0738534 -0.385647E-06 0.177E-03 1.84 4.8 T 6 -168.0738534 -0.982575E-08 0.552E-04 1.84 15.3 T 7 -168.0738534 -0.752945E-08 0.347E-04 1.84 24.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.068 sec * total energy : -165.9247306 Eh change -0.4276197E-04 Eh gradient norm : 0.0013395 Eh/α predicted -0.2901680E-04 ( -32.14%) displ. norm : 0.5649542 α lambda -0.5086631E-04 maximum displ.: 0.3179317 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -168.0735305 -0.168074E+03 0.371E-02 1.84 0.0 T 2 -168.0735295 0.105117E-05 0.303E-02 1.83 1.0 T 3 -168.0735293 0.185975E-06 0.279E-02 1.84 1.0 T 4 -168.0735324 -0.312310E-05 0.702E-03 1.83 1.2 T 5 -168.0735334 -0.959736E-06 0.276E-03 1.83 3.1 T 6 -168.0735334 -0.373160E-07 0.817E-04 1.83 10.3 T 7 -168.0735334 -0.193468E-07 0.560E-04 1.83 15.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -165.9247852 Eh change -0.5466905E-04 Eh gradient norm : 0.0016049 Eh/α predicted -0.2904295E-04 ( -46.87%) displ. norm : 0.3212705 α lambda -0.3703044E-04 maximum displ.: 0.1915320 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -168.0755275 -0.168076E+03 0.213E-02 1.83 0.0 T 2 -168.0755269 0.630419E-06 0.221E-02 1.83 1.0 T 3 -168.0755281 -0.126048E-05 0.134E-02 1.83 1.0 T 4 -168.0755282 -0.686303E-07 0.359E-03 1.83 2.4 T 5 -168.0755286 -0.364738E-06 0.138E-03 1.83 6.1 T 6 -168.0755286 -0.648129E-09 0.529E-04 1.83 16.0 T 7 -168.0755286 -0.108939E-07 0.363E-04 1.83 23.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -165.9248260 Eh change -0.4081683E-04 Eh gradient norm : 0.0012564 Eh/α predicted -0.1936482E-04 ( -52.56%) displ. norm : 0.4791233 α lambda -0.4317756E-04 maximum displ.: 0.2785601 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -168.0739614 -0.168074E+03 0.332E-02 1.82 0.0 T 2 -168.0739592 0.221868E-05 0.347E-02 1.82 1.0 T 3 -168.0739633 -0.414311E-05 0.203E-02 1.82 1.0 T 4 -168.0739630 0.366480E-06 0.617E-03 1.82 1.4 T 5 -168.0739644 -0.138597E-05 0.213E-03 1.82 4.0 T 6 -168.0739644 -0.344663E-07 0.837E-04 1.82 10.1 T 7 -168.0739644 -0.255808E-07 0.560E-04 1.82 15.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.068 sec * total energy : -165.9248738 Eh change -0.4772310E-04 Eh gradient norm : 0.0017565 Eh/α predicted -0.2379339E-04 ( -50.14%) displ. norm : 0.3377309 α lambda -0.4040474E-04 maximum displ.: 0.2056859 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -168.0748146 -0.168075E+03 0.248E-02 1.82 0.0 T 2 -168.0748118 0.288470E-05 0.322E-02 1.82 1.0 T 3 -168.0748167 -0.490516E-05 0.122E-02 1.82 1.0 T 4 -168.0748162 0.502039E-06 0.511E-03 1.82 1.7 T 5 -168.0748169 -0.774164E-06 0.193E-03 1.82 4.4 T 6 -168.0748170 -0.225402E-07 0.691E-04 1.82 12.2 T 7 -168.0748170 -0.204036E-07 0.408E-04 1.82 20.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -165.9249215 Eh change -0.4771926E-04 Eh gradient norm : 0.0014095 Eh/α predicted -0.2123060E-04 ( -55.51%) displ. norm : 0.4134078 α lambda -0.4650324E-04 maximum displ.: 0.2527708 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -168.0752284 -0.168075E+03 0.286E-02 1.81 0.0 T 2 -168.0752245 0.389781E-05 0.378E-02 1.81 1.0 T 3 -168.0752309 -0.646845E-05 0.139E-02 1.81 1.0 T 4 -168.0752301 0.868261E-06 0.588E-03 1.81 1.4 T 5 -168.0752313 -0.118403E-05 0.164E-03 1.81 5.2 T 6 -168.0752313 -0.340956E-07 0.862E-04 1.81 9.8 T 7 -168.0752313 -0.216871E-07 0.472E-04 1.81 17.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -165.9249790 Eh change -0.5750687E-04 Eh gradient norm : 0.0013128 Eh/α predicted -0.2502146E-04 ( -56.49%) displ. norm : 0.5423534 α lambda -0.6285167E-04 maximum displ.: 0.3316925 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -168.0753024 -0.168075E+03 0.319E-02 1.80 0.0 T 2 -168.0753006 0.178293E-05 0.321E-02 1.80 1.0 T 3 -168.0753043 -0.370551E-05 0.198E-02 1.80 1.0 T 4 -168.0753050 -0.657306E-06 0.419E-03 1.80 2.0 T 5 -168.0753055 -0.569921E-06 0.250E-03 1.80 3.4 T 6 -168.0753056 -0.444800E-07 0.667E-04 1.80 12.7 T 7 -168.0753056 -0.860609E-10 0.494E-04 1.80 17.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -165.9250607 Eh change -0.8167605E-04 Eh gradient norm : 0.0018146 Eh/α predicted -0.3553834E-04 ( -56.49%) displ. norm : 0.6755521 α lambda -0.7837168E-04 maximum displ.: 0.4108374 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -168.0743879 -0.168074E+03 0.360E-02 1.79 0.0 T 2 -168.0743865 0.143097E-05 0.341E-02 1.80 1.0 T 3 -168.0743890 -0.249165E-05 0.246E-02 1.80 1.0 T 4 -168.0743906 -0.155788E-05 0.563E-03 1.80 1.5 T 5 -168.0743911 -0.516775E-06 0.276E-03 1.80 3.1 T 6 -168.0743911 -0.637406E-07 0.727E-04 1.80 11.6 T 7 -168.0743911 0.927619E-08 0.698E-04 1.80 12.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -165.9251621 Eh change -0.1013926E-03 Eh gradient norm : 0.0020496 Eh/α predicted -0.4713825E-04 ( -53.51%) displ. norm : 0.4601780 α lambda -0.8644363E-04 maximum displ.: 0.2765538 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -168.0753586 -0.168075E+03 0.227E-02 1.79 0.0 T 2 -168.0753586 0.737163E-08 0.189E-02 1.79 1.0 T 3 -168.0753585 0.947832E-07 0.179E-02 1.79 1.0 T 4 -168.0753596 -0.111445E-05 0.291E-03 1.79 2.9 T 5 -168.0753597 -0.813448E-07 0.197E-03 1.79 4.3 T 6 -168.0753597 -0.275562E-07 0.427E-04 1.79 19.8 T 7 -168.0753597 -0.249798E-09 0.335E-04 1.79 25.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.9252371 Eh change -0.7507790E-04 Eh gradient norm : 0.0020779 Eh/α predicted -0.5237981E-04 ( -30.23%) displ. norm : 0.5443542 α lambda -0.9785376E-04 maximum displ.: 0.3254470 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -168.0750767 -0.168075E+03 0.258E-02 1.80 0.0 T 2 -168.0750766 0.748062E-07 0.205E-02 1.80 1.0 T 3 -168.0750758 0.837612E-06 0.217E-02 1.80 1.0 T 4 -168.0750778 -0.206024E-05 0.246E-03 1.80 3.4 T 5 -168.0750779 -0.751363E-07 0.195E-03 1.80 4.3 T 6 -168.0750779 -0.254765E-07 0.465E-04 1.80 18.2 T 7 -168.0750779 0.201453E-09 0.422E-04 1.80 20.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -165.9253209 Eh change -0.8376578E-04 Eh gradient norm : 0.0020409 Eh/α predicted -0.6342874E-04 ( -24.28%) displ. norm : 0.5075970 α lambda -0.9964624E-04 maximum displ.: 0.2949502 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -168.0764095 -0.168076E+03 0.231E-02 1.80 0.0 T 2 -168.0764090 0.485648E-06 0.203E-02 1.80 1.0 T 3 -168.0764095 -0.476905E-06 0.169E-02 1.80 1.0 T 4 -168.0764104 -0.957084E-06 0.327E-03 1.80 2.6 T 5 -168.0764107 -0.257961E-06 0.171E-03 1.80 5.0 T 6 -168.0764107 -0.141841E-07 0.539E-04 1.80 15.7 T 7 -168.0764107 -0.783257E-08 0.443E-04 1.80 19.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -165.9254028 Eh change -0.8187053E-04 Eh gradient norm : 0.0022929 Eh/α predicted -0.6266189E-04 ( -23.46%) displ. norm : 0.5199274 α lambda -0.9508972E-04 maximum displ.: 0.2992732 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -168.0754909 -0.168075E+03 0.230E-02 1.81 0.0 T 2 -168.0754909 0.190334E-07 0.171E-02 1.80 1.0 T 3 -168.0754896 0.129444E-05 0.197E-02 1.81 1.0 T 4 -168.0754918 -0.224496E-05 0.284E-03 1.80 3.0 T 5 -168.0754920 -0.141040E-06 0.175E-03 1.80 4.8 T 6 -168.0754920 -0.117400E-07 0.488E-04 1.80 17.3 T 7 -168.0754920 0.846256E-09 0.466E-04 1.80 18.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.9254799 Eh change -0.7710077E-04 Eh gradient norm : 0.0017373 Eh/α predicted -0.6039871E-04 ( -21.66%) displ. norm : 0.6879288 α lambda -0.9316437E-04 maximum displ.: 0.3607091 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -168.0776079 -0.168078E+03 0.315E-02 1.81 0.0 T 2 -168.0776067 0.123398E-05 0.296E-02 1.81 1.0 T 3 -168.0776091 -0.238836E-05 0.211E-02 1.81 1.0 T 4 -168.0776104 -0.128067E-05 0.331E-03 1.81 2.6 T 5 -168.0776107 -0.376014E-06 0.315E-03 1.81 2.7 T 6 -168.0776108 -0.940448E-07 0.685E-04 1.81 12.3 T 7 -168.0776108 0.200157E-08 0.489E-04 1.81 17.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.9255666 Eh change -0.8674795E-04 Eh gradient norm : 0.0026374 Eh/α predicted -0.5638123E-04 ( -35.01%) displ. norm : 0.3231245 α lambda -0.5256719E-04 maximum displ.: 0.1794021 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -168.0749021 -0.168075E+03 0.146E-02 1.81 0.0 T 2 -168.0749021 0.302293E-07 0.127E-02 1.81 1.0 T 3 -168.0749022 -0.115283E-06 0.116E-02 1.81 1.0 T 4 -168.0749027 -0.474907E-06 0.262E-03 1.81 3.2 T 5 -168.0749028 -0.158428E-06 0.128E-03 1.81 6.6 T 6 -168.0749029 -0.156595E-07 0.416E-04 1.81 20.3 T 7 -168.0749029 0.943658E-09 0.358E-04 1.81 23.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.9256038 Eh change -0.3713182E-04 Eh gradient norm : 0.0018328 Eh/α predicted -0.2903081E-04 ( -21.82%) displ. norm : 0.3245172 α lambda -0.5412269E-04 maximum displ.: 0.1517269 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -168.0754192 -0.168075E+03 0.174E-02 1.81 0.0 T 2 -168.0754180 0.116674E-05 0.209E-02 1.81 1.0 T 3 -168.0754208 -0.273096E-05 0.959E-03 1.81 1.0 T 4 -168.0754204 0.369231E-06 0.541E-03 1.81 1.6 T 5 -168.0754210 -0.644690E-06 0.194E-03 1.81 4.3 T 6 -168.0754211 -0.359358E-07 0.620E-04 1.81 13.6 T 7 -168.0754211 -0.424669E-08 0.510E-04 1.81 16.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -165.9256620 Eh change -0.5826249E-04 Eh gradient norm : 0.0023356 Eh/α predicted -0.2833261E-04 ( -51.37%) displ. norm : 0.2532552 α lambda -0.5792836E-04 maximum displ.: 0.1214960 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -168.0753560 -0.168075E+03 0.133E-02 1.81 0.0 T 2 -168.0753558 0.239653E-06 0.139E-02 1.81 1.0 T 3 -168.0753570 -0.121514E-05 0.791E-03 1.81 1.1 T 4 -168.0753567 0.304346E-06 0.457E-03 1.81 1.9 T 5 -168.0753572 -0.526014E-06 0.151E-03 1.81 5.6 T 6 -168.0753572 -0.220571E-07 0.548E-04 1.81 15.4 T 7 -168.0753572 -0.495902E-09 0.354E-04 1.81 23.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.9257081 Eh change -0.4612205E-04 Eh gradient norm : 0.0019655 Eh/α predicted -0.3082669E-04 ( -33.16%) displ. norm : 0.5383931 α lambda -0.8102513E-04 maximum displ.: 0.2544791 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -168.0764846 -0.168076E+03 0.288E-02 1.81 0.0 T 2 -168.0764824 0.226366E-05 0.322E-02 1.81 1.0 T 3 -168.0764898 -0.740598E-05 0.160E-02 1.81 1.0 T 4 -168.0764878 0.199990E-05 0.124E-02 1.81 1.0 T 5 -168.0764907 -0.286894E-05 0.350E-03 1.81 2.4 T 6 -168.0764909 -0.217233E-06 0.112E-03 1.81 7.5 T 7 -168.0764909 -0.833569E-08 0.723E-04 1.81 11.7 T 8 -168.0764909 -0.251712E-07 0.472E-04 1.81 17.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -165.9257829 Eh change -0.7475474E-04 Eh gradient norm : 0.0025126 Eh/α predicted -0.4573350E-04 ( -38.82%) displ. norm : 0.2718429 α lambda -0.4868902E-04 maximum displ.: 0.1274537 α in ANC's #3, #5, #2, ... * RMSD in coord.: 0.6976512 α energy gain -0.1257380E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0008913081247371E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010042 0.010060 0.010127 0.010162 0.010208 0.010301 0.010366 0.010513 0.010565 0.010707 0.010761 Highest eigenvalues 1.481802 1.487222 1.492701 1.505896 1.527423 1.528685 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -168.0757113 -0.168076E+03 0.124E-02 1.81 0.0 T 2 -168.0757111 0.204098E-06 0.125E-02 1.81 1.0 T 3 -168.0757118 -0.673055E-06 0.809E-03 1.81 1.0 T 4 -168.0757118 0.859421E-08 0.420E-03 1.81 2.0 T 5 -168.0757121 -0.300472E-06 0.134E-03 1.81 6.3 T 6 -168.0757121 -0.231721E-07 0.359E-04 1.81 23.6 T 7 -168.0757121 0.107877E-08 0.272E-04 1.81 31.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -165.9258238 Eh change -0.4085552E-04 Eh gradient norm : 0.0022497 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0382045 α lambda -0.3072245E-04 maximum displ.: 0.0135891 α in ANC's #25, #31, #13, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -168.0757433 -0.168076E+03 0.534E-03 1.81 0.0 T 2 -168.0757431 0.191653E-06 0.770E-03 1.81 1.1 T 3 -168.0757435 -0.381921E-06 0.241E-03 1.81 3.5 T 4 -168.0757434 0.387148E-07 0.150E-03 1.81 5.6 T 5 -168.0757435 -0.552497E-07 0.566E-04 1.81 14.9 T 6 -168.0757435 -0.534556E-09 0.260E-04 1.81 32.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -165.9258495 Eh change -0.2576766E-04 Eh gradient norm : 0.0010947 Eh/α predicted -0.1542521E-04 ( -40.14%) displ. norm : 0.1825038 α lambda -0.6302600E-04 maximum displ.: 0.0686339 α in ANC's #25, #31, #13, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -168.0758712 -0.168076E+03 0.210E-02 1.82 0.0 T 2 -168.0758672 0.407410E-05 0.322E-02 1.82 1.0 T 3 -168.0758746 -0.740576E-05 0.885E-03 1.82 1.0 T 4 -168.0758738 0.783878E-06 0.704E-03 1.82 1.2 T 5 -168.0758748 -0.992546E-06 0.226E-03 1.82 3.7 T 6 -168.0758748 -0.326874E-07 0.882E-04 1.82 9.6 T 7 -168.0758748 -0.318696E-07 0.532E-04 1.82 15.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -165.9258880 Eh change -0.3848140E-04 Eh gradient norm : 0.0026234 Eh/α predicted -0.3197964E-04 ( -16.90%) displ. norm : 0.0210213 α lambda -0.1430998E-04 maximum displ.: 0.0069981 α in ANC's #3, #9, #17, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -168.0760194 -0.168076E+03 0.358E-03 1.82 0.0 T 2 -168.0760193 0.158225E-06 0.604E-03 1.82 1.4 T 3 -168.0760195 -0.235555E-06 0.127E-03 1.82 6.7 T 4 -168.0760195 0.556810E-08 0.114E-03 1.82 7.4 T 5 -168.0760195 -0.905240E-08 0.190E-04 1.82 44.4 T 6 -168.0760195 -0.290896E-09 0.960E-05 1.82 88.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -165.9259002 Eh change -0.1218992E-04 Eh gradient norm : 0.0016237 Eh/α predicted -0.7158309E-05 ( -41.28%) displ. norm : 0.1504998 α lambda -0.3784863E-04 maximum displ.: 0.0529439 α in ANC's #3, #25, #5, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -168.0761687 -0.168076E+03 0.132E-02 1.82 0.0 T 2 -168.0761685 0.132153E-06 0.127E-02 1.82 1.0 T 3 -168.0761690 -0.433854E-06 0.880E-03 1.82 1.0 T 4 -168.0761692 -0.233202E-06 0.246E-03 1.82 3.4 T 5 -168.0761693 -0.606616E-07 0.126E-03 1.82 6.7 T 6 -168.0761693 -0.127687E-07 0.265E-04 1.82 31.9 T 7 -168.0761693 -0.523698E-09 0.336E-04 1.82 25.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -165.9259264 Eh change -0.2621135E-04 Eh gradient norm : 0.0024986 Eh/α predicted -0.1917772E-04 ( -26.83%) displ. norm : 0.0579121 α lambda -0.1413381E-04 maximum displ.: 0.0211894 α in ANC's #3, #25, #5, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -168.0760164 -0.168076E+03 0.581E-03 1.82 0.0 T 2 -168.0760161 0.311783E-06 0.904E-03 1.82 1.0 T 3 -168.0760165 -0.433594E-06 0.243E-03 1.82 3.5 T 4 -168.0760165 0.103383E-07 0.184E-03 1.82 4.6 T 5 -168.0760165 -0.198924E-07 0.308E-04 1.82 27.5 T 6 -168.0760165 -0.183778E-08 0.123E-04 1.82 68.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -165.9259391 Eh change -0.1265588E-04 Eh gradient norm : 0.0019591 Eh/α predicted -0.7094371E-05 ( -43.94%) displ. norm : 0.4076425 α lambda -0.5920175E-04 maximum displ.: 0.1510892 α in ANC's #3, #5, #25, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -168.0744558 -0.168074E+03 0.294E-02 1.82 0.0 T 2 -168.0744563 -0.512704E-06 0.222E-02 1.82 1.0 T 3 -168.0744550 0.129042E-05 0.239E-02 1.82 1.0 T 4 -168.0744573 -0.234530E-05 0.659E-03 1.82 1.3 T 5 -168.0744580 -0.618089E-06 0.285E-03 1.82 3.0 T 6 -168.0744580 -0.640121E-07 0.596E-04 1.82 14.2 T 7 -168.0744580 0.449231E-08 0.506E-04 1.82 16.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -165.9259730 Eh change -0.3393939E-04 Eh gradient norm : 0.0029222 Eh/α predicted -0.3178765E-04 ( -6.34%) displ. norm : 0.0253601 α lambda -0.1715865E-04 maximum displ.: 0.0088585 α in ANC's #25, #31, #37, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -168.0753666 -0.168075E+03 0.334E-03 1.82 0.0 T 2 -168.0753666 -0.104879E-08 0.397E-03 1.82 2.1 T 3 -168.0753666 -0.709486E-07 0.188E-03 1.82 4.5 T 4 -168.0753666 0.442057E-08 0.803E-04 1.82 10.5 T 5 -168.0753666 -0.149454E-07 0.416E-04 1.82 20.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.069 sec * total energy : -165.9259869 Eh change -0.1394273E-04 Eh gradient norm : 0.0017096 Eh/α predicted -0.8585630E-05 ( -38.42%) displ. norm : 0.1531536 α lambda -0.3115895E-04 maximum displ.: 0.0612211 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -168.0771083 -0.168077E+03 0.128E-02 1.83 0.0 T 2 -168.0771085 -0.240161E-06 0.123E-02 1.82 1.0 T 3 -168.0771091 -0.575048E-06 0.854E-03 1.83 1.0 T 4 -168.0771091 0.419836E-07 0.380E-03 1.83 2.2 T 5 -168.0771094 -0.285409E-06 0.190E-03 1.83 4.5 T 6 -168.0771094 -0.284709E-07 0.498E-04 1.83 17.0 T 7 -168.0771094 0.291092E-08 0.335E-04 1.83 25.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -165.9260106 Eh change -0.2369684E-04 Eh gradient norm : 0.0016488 Eh/α predicted -0.1574337E-04 ( -33.56%) displ. norm : 0.1623847 α lambda -0.1295056E-04 maximum displ.: 0.0675222 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -168.0765654 -0.168077E+03 0.113E-02 1.83 0.0 T 2 -168.0765655 -0.100355E-06 0.954E-03 1.83 1.0 T 3 -168.0765655 -0.384242E-07 0.863E-03 1.83 1.0 T 4 -168.0765656 -0.124795E-06 0.282E-03 1.83 3.0 T 5 -168.0765658 -0.149270E-06 0.943E-04 1.83 9.0 T 6 -168.0765658 -0.750782E-08 0.305E-04 1.83 27.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.069 sec * total energy : -165.9260276 Eh change -0.1697408E-04 Eh gradient norm : 0.0010167 Eh/α predicted -0.6551945E-05 ( -61.40%) displ. norm : 0.3955176 α lambda -0.2887394E-04 maximum displ.: 0.1669595 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -168.0749960 -0.168075E+03 0.270E-02 1.84 0.0 T 2 -168.0749967 -0.737384E-06 0.213E-02 1.84 1.0 T 3 -168.0749962 0.515919E-06 0.218E-02 1.84 1.0 T 4 -168.0749976 -0.136020E-05 0.528E-03 1.84 1.6 T 5 -168.0749983 -0.713051E-06 0.253E-03 1.84 3.3 T 6 -168.0749984 -0.732304E-07 0.771E-04 1.84 11.0 T 7 -168.0749984 0.254317E-08 0.412E-04 1.84 20.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -165.9260527 Eh change -0.2509212E-04 Eh gradient norm : 0.0017939 Eh/α predicted -0.1544489E-04 ( -38.45%) displ. norm : 0.1032364 α lambda -0.1002673E-04 maximum displ.: 0.0456762 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -168.0754778 -0.168075E+03 0.803E-03 1.84 0.0 T 2 -168.0754776 0.217383E-06 0.110E-02 1.84 1.0 T 3 -168.0754780 -0.407852E-06 0.384E-03 1.84 2.2 T 4 -168.0754780 0.347036E-07 0.193E-03 1.84 4.4 T 5 -168.0754781 -0.563698E-07 0.762E-04 1.84 11.1 T 6 -168.0754781 -0.821504E-08 0.144E-04 1.84 58.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.069 sec * total energy : -165.9260646 Eh change -0.1185577E-04 Eh gradient norm : 0.0013609 Eh/α predicted -0.5037787E-05 ( -57.51%) displ. norm : 0.2074750 α lambda -0.1959740E-04 maximum displ.: 0.0913775 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -168.0764514 -0.168076E+03 0.123E-02 1.85 0.0 T 2 -168.0764515 -0.902966E-07 0.942E-03 1.85 1.0 T 3 -168.0764513 0.207623E-06 0.105E-02 1.85 1.0 T 4 -168.0764517 -0.393259E-06 0.200E-03 1.85 4.2 T 5 -168.0764518 -0.128700E-06 0.135E-03 1.85 6.3 T 6 -168.0764519 -0.151888E-07 0.258E-04 1.85 32.7 T 7 -168.0764519 0.942208E-09 0.201E-04 1.85 42.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -165.9260836 Eh change -0.1899957E-04 Eh gradient norm : 0.0005622 Eh/α predicted -0.9986700E-05 ( -47.44%) displ. norm : 0.2548872 α lambda -0.1184301E-04 maximum displ.: 0.1155208 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -168.0758976 -0.168076E+03 0.153E-02 1.86 0.0 T 2 -168.0758976 -0.810985E-09 0.119E-02 1.85 1.0 T 3 -168.0758974 0.243641E-06 0.128E-02 1.86 1.0 T 4 -168.0758979 -0.496813E-06 0.144E-03 1.86 5.9 T 5 -168.0758980 -0.948754E-07 0.132E-03 1.85 6.4 T 6 -168.0758980 -0.171863E-07 0.251E-04 1.86 33.7 T 7 -168.0758980 0.132553E-08 0.156E-04 1.85 54.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.071 sec * total energy : -165.9260950 Eh change -0.1143092E-04 Eh gradient norm : 0.0008437 Eh/α predicted -0.6093646E-05 ( -46.69%) displ. norm : 0.1519513 α lambda -0.1033908E-04 maximum displ.: 0.0663653 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -168.0764354 -0.168076E+03 0.963E-03 1.86 0.0 T 2 -168.0764350 0.393781E-06 0.120E-02 1.86 1.0 T 3 -168.0764355 -0.575062E-06 0.535E-03 1.86 1.6 T 4 -168.0764355 -0.390386E-08 0.213E-03 1.86 4.0 T 5 -168.0764356 -0.682551E-07 0.757E-04 1.86 11.2 T 6 -168.0764356 -0.513299E-08 0.200E-04 1.86 42.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -165.9261060 Eh change -0.1100316E-04 Eh gradient norm : 0.0006407 Eh/α predicted -0.5226098E-05 ( -52.50%) displ. norm : 0.2043235 α lambda -0.1052506E-04 maximum displ.: 0.0909229 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -168.0761319 -0.168076E+03 0.118E-02 1.86 0.0 T 2 -168.0761318 0.182025E-06 0.101E-02 1.86 1.0 T 3 -168.0761317 0.472984E-07 0.955E-03 1.86 1.0 T 4 -168.0761321 -0.368270E-06 0.133E-03 1.86 6.4 T 5 -168.0761321 -0.515990E-07 0.627E-04 1.86 13.5 T 6 -168.0761321 -0.212549E-08 0.216E-04 1.86 39.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.068 sec * total energy : -165.9261170 Eh change -0.1100928E-04 Eh gradient norm : 0.0005254 Eh/α predicted -0.5364460E-05 ( -51.27%) displ. norm : 0.1279808 α lambda -0.8523848E-05 maximum displ.: 0.0458951 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -168.0764117 -0.168076E+03 0.775E-03 1.86 0.0 T 2 -168.0764118 -0.806391E-07 0.537E-03 1.86 1.6 T 3 -168.0764117 0.137065E-06 0.679E-03 1.86 1.2 T 4 -168.0764118 -0.182838E-06 0.113E-03 1.86 7.5 T 5 -168.0764119 -0.305695E-07 0.826E-04 1.86 10.2 T 6 -168.0764119 -0.517636E-08 0.219E-04 1.86 38.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.069 sec * total energy : -165.9261249 Eh change -0.7913348E-05 Eh gradient norm : 0.0006308 Eh/α predicted -0.4293892E-05 ( -45.74%) displ. norm : 0.1088524 α lambda -0.5018760E-05 maximum displ.: 0.0443584 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -168.0760432 -0.168076E+03 0.686E-03 1.86 0.0 T 2 -168.0760432 -0.399789E-07 0.522E-03 1.86 1.6 T 3 -168.0760432 0.561805E-07 0.593E-03 1.86 1.4 T 4 -168.0760433 -0.107375E-06 0.928E-04 1.86 9.1 T 5 -168.0760433 -0.232921E-07 0.600E-04 1.86 14.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.069 sec * total energy : -165.9261296 Eh change -0.4735607E-05 Eh gradient norm : 0.0004605 Eh/α predicted -0.2524699E-05 ( -46.69%) displ. norm : 0.0620857 α lambda -0.4303625E-05 maximum displ.: 0.0218808 α in ANC's #20, #2, #19, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 110 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0245555 Eh -15.4088 kcal/mol total RMSD : 1.6805709 a0 0.8893 Å total power (kW/mol): -0.5860956 (step) -3.1726 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 20.321 sec optimizer setup ... 0 min, 0.002 sec ( 0.009%) model hessian ... 0 min, 1.229 sec ( 6.047%) ANC generation ... 0 min, 0.068 sec ( 0.335%) coordinate transformation ... 0 min, 0.013 sec ( 0.066%) single point calculation ... 0 min, 18.892 sec ( 92.966%) optimization log ... 0 min, 0.049 sec ( 0.242%) hessian update ... 0 min, 0.011 sec ( 0.053%) rational function ... 0 min, 0.037 sec ( 0.182%) ================ final structure: ================ 140 xtb: 6.5.1 (b24c23e) N -3.38459831202723 -3.35198575523379 2.65435965384466 C -3.51901486393110 -4.29544039610003 1.56889907422348 C -2.69818736248159 -5.54171646919142 1.90423599927250 N -3.16413886322565 -6.05678443036680 3.18940241378360 C -4.28280000132934 -6.98268989239144 3.03350758835323 C -5.27217402878420 -6.73114056719726 4.17782002846002 N -5.58938594259795 -5.32329850153409 4.19562142959153 Mo -3.90935023164642 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6.11195784636057 H -6.18559049524247 -3.48330678738560 6.37774840083359 H -7.55005552378446 -3.77551452190768 7.47419671213526 H -7.07193200066327 -5.83406026908618 6.19290842992911 H -8.61875035652769 -5.15720239817517 5.66465605695749 H -7.97826198209966 -6.76067359736321 3.73179685709520 H -10.01895407313328 -5.67653845613020 3.95358966929176 H -9.35580794698311 -4.13008777030635 3.41215131737743 H -10.10982697639481 -6.53567051108928 1.69650943479304 H -10.64347027147240 -4.86043723711566 1.48876105997824 H -8.39793701098499 -4.15949460157596 0.87001654948079 H -8.58443469288898 -5.68052390902788 -0.01045205425759 H -6.49282928715386 -5.31071073759282 1.71718006422794 H -7.27915486443324 -6.88270589772520 1.56834739886837 H -5.93724695908526 -3.08679581063244 4.03229983225932 H -7.05433777288248 -3.40242804930178 2.68838120419586 H -2.53009733982092 -11.51567011753275 7.74718248840526 H -1.17208742917776 -11.35710057675604 8.86355671890243 H -0.94216094044435 -11.03911111373254 7.14267424379914 H -2.67426375914118 -9.39517125938606 9.04726391354475 H -1.08655521353315 -8.91314871396605 8.44549911280337 H -1.91831828324722 -8.93366451567045 6.12239608788155 H -3.51500235712351 -9.46461789709678 6.66901658109573 H -4.23360872451101 -7.97030287445602 8.75563927769793 H -5.13449481837908 -7.63383280269222 7.26979369427642 H -3.89226677851795 -5.71508733398241 9.25366201184973 H -5.48505522770613 -5.67167369371603 8.50882478048676 H -4.43491594288358 -5.02360268622706 6.30759205492489 H -4.07814600208786 -3.88322552355456 7.61927996945509 H -1.81407986744049 -3.07960965599057 7.20488568064702 H -1.56266313748148 -4.87281104526174 9.66076849251754 H -2.65795458512348 -3.49776693379900 9.47384239940988 H -0.87440173638235 -1.93782603853974 9.56743633442099 H -0.17668125172305 -3.19729107622973 10.57956945980373 H 1.48372859653660 -3.55354067316022 8.95124802697075 H 0.77852850196339 -2.24912457346282 8.00383182798985 H 0.27123847403800 -5.21270879803142 7.80294682579393 H 0.31880796291228 -4.01803701220836 6.49932410277977 H -1.82016345110016 -6.52931162781881 8.43344696622951 H -1.12393971345123 -6.87088621883130 6.85226620309892 N -4.33828668546481 -2.47667101792742 5.59377389191034 H -3.71687809090585 -2.17286302651446 6.33475241385697 H -4.85091622999660 -1.64986934346078 5.31037132780753 Bond Distances (Angstroems) --------------------------- N1-C2=1.4444 N1-Mo8=2.0183 N1-C31=1.4600 C2-N1=1.4444 C2-C3=1.5295 C2-H20=1.0911 C2-H21=1.1044 C3-C2=1.5295 C3-N4=1.4608 C3-H22=1.0925 C3-H23=1.0996 N4-C3=1.4608 N4-C5=1.4605 N4-Mo8=2.3615 N4-C11=1.4584 C5-N4=1.4605 C5-C6=1.5335 C5-H18=1.0911 C5-H19=1.0991 C6-C5=1.5335 C6-N7=1.4432 C6-H16=1.0943 C6-H17=1.1027 N7-C6=1.4432 N7-Mo8=2.0429 N7-C45=1.4545 Mo8-N1=2.0183 Mo8-N4=2.3615 Mo8-N7=2.0429 Mo8-N9=2.0214 Mo8-H125=2.1346 Mo8-N138=2.1160 N9-Mo8=2.0214 N9-C10=1.4368 N9-C59=1.4572 C10-N9=1.4368 C10-C11=1.5354 C10-H12=1.0952 C10-H13=1.0960 C11-N4=1.4584 C11-C10=1.5354 C11-H14=1.0903 C11-H15=1.1005 H12-C10=1.0952 H13-C10=1.0960 H14-C11=1.0903 H15-C11=1.1005 H16-C6=1.0943 H17-C6=1.1027 H18-C5=1.0911 H19-C5=1.0991 H20-C2=1.0911 H21-C2=1.1044 H22-C3=1.0925 H23-C3=1.0996 C24-C25=1.5238 C24-H66=1.0878 C24-H67=1.0880 C24-H68=1.0881 C25-C24=1.5238 C25-C26=1.5367 C25-H69=1.0919 C25-H70=1.0920 C26-C25=1.5367 C26-N27=1.4511 C26-H71=1.0949 C26-H72=1.0954 N27-C26=1.4511 N27-C28=1.4471 N27-C37=1.4536 C28-N27=1.4471 C28-C29=1.5242 C28-H73=1.1051 C28-H74=1.0932 C29-C28=1.5242 C29-C30=1.5228 C29-H75=1.0922 C29-H76=1.0896 C30-C29=1.5228 C30-C31=1.5516 C30-H77=1.0911 C30-H78=1.0920 C31-N1=1.4600 C31-C30=1.5516 C31-C32=1.5575 C31-C37=1.5509 C32-C31=1.5575 C32-C33=1.5417 C32-C36=1.5469 C32-H79=1.0925 C33-C32=1.5417 C33-C34=1.5277 C33-H80=1.0915 C33-H81=1.0902 C34-C33=1.5277 C34-C35=1.5237 C34-H82=1.0897 C34-H83=1.0915 C35-C34=1.5237 C35-C36=1.5293 C35-H84=1.0913 C35-H85=1.0895 C36-C32=1.5469 C36-C35=1.5293 C36-H86=1.0913 C36-H87=1.0880 C37-N27=1.4536 C37-C31=1.5509 C37-H88=1.0922 C37-H89=1.1009 C38-C39=1.5243 C38-H90=1.0882 C38-H91=1.0878 C38-H92=1.0872 C39-C38=1.5243 C39-C40=1.5295 C39-H93=1.0907 C39-H94=1.0912 C40-C39=1.5295 C40-N41=1.4493 C40-H95=1.1078 C40-H96=1.0932 N41-C40=1.4493 N41-C42=1.4573 N41-C51=1.4483 C42-N41=1.4573 C42-C43=1.5259 C42-H97=1.0968 C42-H98=1.1037 C43-C42=1.5259 C43-C44=1.5207 C43-H99=1.0922 C43-H100=1.0922 C44-C43=1.5207 C44-C45=1.5550 C44-H101=1.0929 C44-H102=1.0898 C45-N7=1.4545 C45-C44=1.5550 C45-C46=1.5599 C45-C51=1.5408 C46-C45=1.5599 C46-C47=1.5426 C46-C50=1.5438 C46-H103=1.0948 C47-C46=1.5426 C47-C48=1.5272 C47-H104=1.0898 C47-H105=1.0883 C48-C47=1.5272 C48-C49=1.5235 C48-H106=1.0920 C48-H107=1.0893 C49-C48=1.5235 C49-C50=1.5307 C49-H108=1.0912 C49-H109=1.0898 C50-C46=1.5438 C50-C49=1.5307 C50-H110=1.0902 C50-H111=1.0914 C51-N41=1.4483 C51-C45=1.5408 C51-H112=1.1101 C51-H113=1.0916 C52-C53=1.5239 C52-H114=1.0880 C52-H115=1.0877 C52-H116=1.0880 C53-C52=1.5239 C53-C54=1.5373 C53-H117=1.0918 C53-H118=1.0920 C54-C53=1.5373 C54-N55=1.4548 C54-H119=1.0955 C54-H120=1.0948 N55-C54=1.4548 N55-C56=1.4582 N55-C65=1.4537 C56-N55=1.4582 C56-C57=1.5271 C56-H121=1.1010 C56-H122=1.0972 C57-C56=1.5271 C57-C58=1.5210 C57-H123=1.0917 C57-H124=1.0915 C58-C57=1.5210 C58-C59=1.5468 C58-H125=1.1052 C58-H126=1.0903 C59-N9=1.4572 C59-C58=1.5468 C59-C60=1.5578 C59-C65=1.5520 C60-C59=1.5578 C60-C61=1.5319 C60-C64=1.5322 C60-H127=1.0989 C61-C60=1.5319 C61-C62=1.5336 C61-H128=1.0908 C61-H129=1.0889 C62-C61=1.5336 C62-C63=1.5414 C62-H130=1.0906 C62-H131=1.0896 C63-C62=1.5414 C63-C64=1.5339 C63-H132=1.0895 C63-H133=1.0903 C64-C60=1.5322 C64-C63=1.5339 C64-H134=1.0906 C64-H135=1.0884 C65-N55=1.4537 C65-C59=1.5520 C65-H136=1.0999 C65-H137=1.0893 H66-C24=1.0878 H67-C24=1.0880 H68-C24=1.0881 H69-C25=1.0919 H70-C25=1.0920 H71-C26=1.0949 H72-C26=1.0954 H73-C28=1.1051 H74-C28=1.0932 H75-C29=1.0922 H76-C29=1.0896 H77-C30=1.0911 H78-C30=1.0920 H79-C32=1.0925 H80-C33=1.0915 H81-C33=1.0902 H82-C34=1.0897 H83-C34=1.0915 H84-C35=1.0913 H85-C35=1.0895 H86-C36=1.0913 H87-C36=1.0880 H88-C37=1.0922 H89-C37=1.1009 H90-C38=1.0882 H91-C38=1.0878 H92-C38=1.0872 H93-C39=1.0907 H94-C39=1.0912 H95-C40=1.1078 H96-C40=1.0932 H97-C42=1.0968 H98-C42=1.1037 H99-C43=1.0922 H100-C43=1.0922 H101-C44=1.0929 H102-C44=1.0898 H103-C46=1.0948 H104-C47=1.0898 H105-C47=1.0883 H106-C48=1.0920 H107-C48=1.0893 H108-C49=1.0912 H109-C49=1.0898 H110-C50=1.0902 H111-C50=1.0914 H112-C51=1.1101 H113-C51=1.0916 H114-C52=1.0880 H115-C52=1.0877 H116-C52=1.0880 H117-C53=1.0918 H118-C53=1.0920 H119-C54=1.0955 H120-C54=1.0948 H121-C56=1.1010 H122-C56=1.0972 H123-C57=1.0917 H124-C57=1.0915 H125-Mo8=2.1346 H125-C58=1.1052 H126-C58=1.0903 H127-C60=1.0989 H128-C61=1.0908 H129-C61=1.0889 H130-C62=1.0906 H131-C62=1.0896 H132-C63=1.0895 H133-C63=1.0903 H134-C64=1.0906 H135-C64=1.0884 H136-C65=1.0999 H137-C65=1.0893 N138-Mo8=2.1160 N138-H139=1.0137 N138-H140=1.0133 H139-N138=1.0137 H140-N138=1.0133 C H Rav=1.0931 sigma=0.0050 Rmin=1.0872 Rmax=1.1101 84 C C Rav=1.5358 sigma=0.0114 Rmin=1.5207 Rmax=1.5599 39 N H Rav=1.0135 sigma=0.0002 Rmin=1.0133 Rmax=1.0137 2 N C Rav=1.4527 sigma=0.0065 Rmin=1.4368 Rmax=1.4608 18 Mo H Rav=2.1346 sigma=0.0000 Rmin=2.1346 Rmax=2.1346 1 Mo N Rav=2.1120 sigma=0.1296 Rmin=2.0183 Rmax=2.3615 5 selected bond angles (degree) -------------------- Mo8-N1-C2=111.32 C31-N1-C2=117.68 C31-N1-Mo8=130.77 C3-C2-N1=108.51 H20-C2-N1=112.66 H20-C2-C3=110.38 H21-C2-N1=110.05 H21-C2-C3=107.97 H21-C2-H20=107.16 N4-C3-C2=108.00 H22-C3-C2=108.20 H22-C3-N4=108.96 H23-C3-C2=111.61 H23-C3-N4=111.56 H23-C3-H22=108.44 C5-N4-C3=111.96 Mo8-N4-C3=106.16 Mo8-N4-C5=108.48 C11-N4-C3=111.97 C11-N4-C5=111.38 C11-N4-Mo8=106.54 C6-C5-N4=108.09 H18-C5-N4=109.12 H18-C5-C6=108.44 H19-C5-N4=111.46 H19-C5-C6=111.24 H19-C5-H18=108.43 N7-C6-C5=108.12 H16-C6-C5=109.15 H16-C6-N7=113.23 H17-C6-C5=107.80 H17-C6-N7=110.93 H17-C6-H16=107.46 Mo8-N7-C6=111.43 C45-N7-C6=119.15 C45-N7-Mo8=128.88 N4-Mo8-N1= 77.89 N7-Mo8-N1=110.41 N7-Mo8-N4= 76.10 N9-Mo8-N1=112.86 N9-Mo8-N4= 77.25 N9-Mo8-N7=122.00 H125-Mo8-N1=178.56 H125-Mo8-N4=103.03 H125-Mo8-N7= 70.95 H125-Mo8-N9= 66.40 N138-Mo8-N1=101.92 N138-Mo8-N4=173.17 N138-Mo8-N7=110.11 N138-Mo8-N9= 96.70 N138-Mo8-H125= 77.03 C10-N9-Mo8=113.06 C59-N9-Mo8=122.02 C59-N9-C10=119.15 C11-C10-N9=107.95 H12-C10-N9=113.84 H12-C10-C11=110.13 H13-C10-N9=108.87 H13-C10-C11=108.91 H13-C10-H12=107.04 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=304.68 C3-C2-N1-C31=129.70 H20-C2-N1-Mo8=182.15 H20-C2-N1-C31= 7.16 H21-C2-N1-Mo8= 62.63 H21-C2-N1-C31=247.64 N4-C3-C2-N1= 56.39 N4-C3-C2-H20=180.29 N4-C3-C2-H21=297.13 H22-C3-C2-N1=298.59 H22-C3-C2-H20= 62.49 H22-C3-C2-H21=179.33 H23-C3-C2-N1=179.36 H23-C3-C2-H20=303.27 H23-C3-C2-H21= 60.10 C5-N4-C3-C2= 87.83 C5-N4-C3-H22=205.14 C5-N4-C3-H23=324.83 Mo8-N4-C3-C2=329.62 Mo8-N4-C3-H22= 86.93 Mo8-N4-C3-H23=206.62 C11-N4-C3-C2=213.74 C11-N4-C3-H22=331.05 C11-N4-C3-H23= 90.74 C6-C5-N4-C3=218.67 C6-C5-N4-Mo8=335.49 C6-C5-N4-C11= 92.44 H18-C5-N4-C3=336.41 H18-C5-N4-Mo8= 93.22 H18-C5-N4-C11=210.18 H19-C5-N4-C3= 96.13 H19-C5-N4-Mo8=212.95 H19-C5-N4-C11=329.91 N7-C6-C5-N4= 52.66 N7-C6-C5-H18=294.48 N7-C6-C5-H19=175.33 H16-C6-C5-N4=176.23 H16-C6-C5-H18= 58.05 H16-C6-C5-H19=298.90 H17-C6-C5-N4=292.66 H17-C6-C5-H18=174.49 H17-C6-C5-H19= 55.34 Mo8-N7-C6-C5=302.21 Mo8-N7-C6-H16=181.14 Mo8-N7-C6-H17= 60.22 C45-N7-C6-C5=129.91 C45-N7-C6-H16= 8.84 C45-N7-C6-H17=247.92 N4-Mo8-N1-C2= 28.09 N4-Mo8-N1-C31=202.22 N7-Mo8-N1-C2=318.08 N7-Mo8-N1-C31=132.22 N9-Mo8-N1-C2= 98.48 N9-Mo8-N1-C31=272.62 H125-Mo8-N1-C2=157.79 H125-Mo8-N1-C31=331.93 N138-Mo8-N1-C2=201.11 N138-Mo8-N1-C31= 15.24 N1-Mo8-N4-C3= 2.63 N1-Mo8-N4-C5=242.15 N1-Mo8-N4-C11=122.13 N7-Mo8-N4-C3=117.50 N7-Mo8-N4-C5=357.02 N7-Mo8-N4-C11=236.99 N9-Mo8-N4-C3=245.50 N9-Mo8-N4-C5=125.02 N9-Mo8-N4-C11= 5.00 H125-Mo8-N4-C3=183.77 H125-Mo8-N4-C5= 63.29 H125-Mo8-N4-C11=303.27 N138-Mo8-N4-C3=273.43 N138-Mo8-N4-C5=152.95 N138-Mo8-N4-C11= 32.93 N1-Mo8-N7-C6=103.66 N1-Mo8-N7-C45=275.02 N4-Mo8-N7-C6= 32.48 N4-Mo8-N7-C45=203.84 N9-Mo8-N7-C6=327.49 N9-Mo8-N7-C45=138.85 H125-Mo8-N7-C6=283.15 H125-Mo8-N7-C45= 94.50 N138-Mo8-N7-C6=215.44 N138-Mo8-N7-C45= 26.80 C10-N9-Mo8-N1=315.56 C10-N9-Mo8-N4= 26.36 C10-N9-Mo8-N7= 90.78 C10-N9-Mo8-H125=136.91 C10-N9-Mo8-N138=209.57 C59-N9-Mo8-N1=162.59 C59-N9-Mo8-N4=233.39 C59-N9-Mo8-N7=297.81 C59-N9-Mo8-H125=343.94 C59-N9-Mo8-N138= 56.60 C11-C10-N9-Mo8=306.44 C11-C10-N9-C59=100.26 H12-C10-N9-Mo8=183.85 H12-C10-N9-C59=337.66 H13-C10-N9-Mo8= 64.52 H13-C10-N9-C59=218.34 CMA Distance (Angstroems) --------------------------- R(CMA): 1.8254 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 308 : : # atomic orbitals 307 : : # shells 195 : : # electrons 312 : : 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 -168.0760433 -0.168076E+03 0.177E-04 1.86 0.0 T 2 -168.0760433 0.176925E-09 0.213E-04 1.86 39.6 T 3 -168.0760433 -0.423313E-09 0.944E-05 1.86 89.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6631875 -18.0463 ... ... ... ... 151 2.0000 -0.3420675 -9.3081 152 2.0000 -0.3405510 -9.2669 153 2.0000 -0.3301809 -8.9847 154 2.0000 -0.3282238 -8.9314 155 2.0000 -0.3193840 -8.6909 156 1.0000 -0.2566378 -6.9835 157 1.0000 -0.2512673 -6.8373 (HOMO) 158 -0.1830694 -4.9816 (LUMO) 159 -0.1590011 -4.3266 160 -0.1082107 -2.9446 161 -0.0288318 -0.7846 162 -0.0071825 -0.1954 ... ... ... 307 2.3498054 63.9415 ------------------------------------------------------------- HL-Gap 0.0681979 Eh 1.8558 eV Fermi-level -0.2525896 Eh -6.8733 eV transition dipole moment (au) for excitation: 156 157 X Y Z -0.1652 -0.1950 -0.0873 total (au/Debye): 0.270 0.687 dE (eV) : 0.146 oscillator strength : 0.36935E-03 SCC (total) 0 d, 0 h, 0 min, 0.168 sec SCC setup ... 0 min, 0.003 sec ( 1.689%) Dispersion ... 0 min, 0.003 sec ( 1.587%) classical contributions ... 0 min, 0.000 sec ( 0.137%) integral evaluation ... 0 min, 0.011 sec ( 6.544%) iterations ... 0 min, 0.038 sec ( 22.768%) molecular gradient ... 0 min, 0.069 sec ( 41.143%) printout ... 0 min, 0.044 sec ( 26.111%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.926129653483 Eh :: :: total w/o Gsasa/hb -165.882759829023 Eh :: :: gradient norm 0.000459687617 Eh/a0 :: :: HOMO-LUMO gap 1.855759603570 eV :: ::.................................................:: :: SCC energy -168.076043288655 Eh :: :: -> isotropic ES 0.122574549310 Eh :: :: -> anisotropic ES 0.036120268185 Eh :: :: -> anisotropic XC 0.098326774319 Eh :: :: -> dispersion -0.190614217578 Eh :: :: -> Gsolv -0.056376490949 Eh :: :: -> Gelec -0.013006666490 Eh :: :: -> Gsasa -0.047893704332 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.137022939001 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00046 estimated CPU time 111.00 min estimated wall time 9.25 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 16.09 17.19 21.67 25.86 28.33 31.82 eigval : 37.27 40.34 48.30 49.53 53.15 59.09 eigval : 60.82 61.38 64.18 64.68 71.25 75.45 eigval : 77.82 79.63 85.83 88.22 93.05 95.37 eigval : 103.52 104.05 113.35 115.97 135.48 138.71 eigval : 144.61 146.71 159.49 164.61 172.65 177.02 eigval : 179.64 188.11 192.07 205.37 208.86 215.92 eigval : 222.50 226.10 229.70 232.55 236.75 238.45 eigval : 242.92 246.31 257.09 266.80 272.61 283.81 eigval : 290.26 295.39 298.42 305.63 311.35 314.40 eigval : 321.57 330.08 339.08 344.67 346.49 348.52 eigval : 355.23 359.76 368.31 372.12 376.20 387.17 eigval : 396.98 398.26 403.37 406.98 418.21 428.41 eigval : 433.44 438.72 442.61 461.53 463.99 467.07 eigval : 480.54 506.08 510.09 511.60 526.84 532.49 eigval : 539.26 558.89 565.09 572.41 574.06 580.83 eigval : 589.87 594.60 601.49 609.57 610.97 622.08 eigval : 652.70 656.19 658.39 752.97 763.59 770.12 eigval : 775.72 779.60 788.82 793.75 811.00 838.72 eigval : 842.92 844.44 844.97 846.20 862.10 866.39 eigval : 869.72 873.50 877.60 878.35 882.37 900.13 eigval : 900.49 900.96 907.57 908.38 912.75 918.54 eigval : 923.87 928.05 931.97 936.76 939.49 946.65 eigval : 949.04 953.66 956.23 957.86 958.85 963.89 eigval : 964.94 973.88 980.41 981.01 983.15 984.05 eigval : 988.68 993.07 997.22 999.16 1002.79 1008.11 eigval : 1014.73 1016.49 1023.01 1033.96 1040.96 1047.90 eigval : 1050.55 1054.37 1057.15 1060.47 1061.17 1063.01 eigval : 1064.14 1082.20 1084.60 1084.87 1085.73 1089.00 eigval : 1092.03 1092.30 1100.86 1103.36 1105.05 1105.45 eigval : 1106.02 1106.49 1108.12 1110.21 1114.33 1118.79 eigval : 1119.54 1124.03 1126.40 1126.78 1132.28 1133.31 eigval : 1137.89 1140.75 1143.76 1147.66 1152.11 1161.80 eigval : 1163.80 1165.69 1166.46 1167.86 1169.84 1171.32 eigval : 1172.19 1179.44 1181.70 1186.37 1187.14 1192.90 eigval : 1200.69 1204.00 1206.83 1208.41 1209.95 1212.51 eigval : 1214.85 1216.61 1219.19 1223.22 1224.28 1224.61 eigval : 1226.19 1227.34 1231.01 1231.61 1235.92 1238.67 eigval : 1251.17 1252.56 1253.48 1260.01 1260.45 1262.66 eigval : 1263.62 1267.09 1268.99 1277.37 1285.85 1289.90 eigval : 1292.12 1295.26 1296.62 1297.27 1299.27 1299.68 eigval : 1301.60 1302.79 1303.24 1305.54 1307.36 1308.31 eigval : 1310.27 1311.17 1313.38 1314.85 1315.69 1316.23 eigval : 1318.00 1322.54 1323.85 1325.04 1325.41 1327.25 eigval : 1328.97 1330.56 1336.63 1337.08 1337.56 1340.02 eigval : 1342.76 1343.65 1347.17 1349.09 1352.47 1352.79 eigval : 1359.73 1360.05 1364.17 1365.62 1371.70 1380.17 eigval : 1409.31 1412.63 1412.66 1435.86 1441.48 1445.03 eigval : 1456.97 1458.84 1464.42 1467.39 1469.50 1472.18 eigval : 1472.87 1473.35 1475.04 1477.82 1479.28 1480.97 eigval : 1482.04 1483.92 1484.65 1485.34 1486.71 1488.60 eigval : 1489.14 1489.89 1492.00 1492.47 1494.63 1495.36 eigval : 1496.68 1497.48 1498.73 1498.91 1499.87 1501.01 eigval : 1501.95 1502.51 1503.21 1503.71 1504.42 1508.71 eigval : 1510.48 1514.14 1517.66 1594.22 2726.24 2759.57 eigval : 2779.77 2792.38 2792.50 2805.17 2821.85 2837.16 eigval : 2843.10 2851.99 2852.03 2866.02 2873.69 2887.70 eigval : 2897.37 2906.24 2906.77 2912.66 2923.61 2926.49 eigval : 2926.73 2937.25 2938.05 2942.99 2949.46 2955.43 eigval : 2955.86 2957.08 2961.67 2963.00 2963.02 2964.53 eigval : 2964.91 2965.23 2967.23 2969.07 2969.22 2969.59 eigval : 2970.64 2971.02 2971.38 2973.45 2973.69 2974.92 eigval : 2975.79 2977.43 2979.40 2981.07 2982.22 2983.07 eigval : 2983.27 2983.93 2985.02 2985.33 2986.48 2986.89 eigval : 2988.35 2989.19 2991.14 2994.85 2995.46 2996.20 eigval : 2996.53 2996.71 2998.64 3001.56 3001.88 3003.26 eigval : 3003.89 3004.10 3007.13 3007.20 3009.03 3014.02 eigval : 3024.62 3025.62 3025.85 3026.93 3026.98 3029.37 eigval : 3031.94 3034.02 3036.35 3039.01 3370.80 3380.17 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6631879 -18.0463 ... ... ... ... 145 2.0000 -0.3951801 -10.7534 146 2.0000 -0.3855089 -10.4902 147 2.0000 -0.3797632 -10.3339 148 2.0000 -0.3780924 -10.2884 149 2.0000 -0.3513139 -9.5597 150 2.0000 -0.3453231 -9.3967 151 2.0000 -0.3420672 -9.3081 152 2.0000 -0.3405507 -9.2669 153 2.0000 -0.3301810 -8.9847 154 2.0000 -0.3282238 -8.9314 155 2.0000 -0.3193840 -8.6909 156 1.0000 -0.2566380 -6.9835 157 1.0000 -0.2512676 -6.8373 (HOMO) 158 -0.1830694 -4.9816 (LUMO) 159 -0.1590014 -4.3266 160 -0.1082109 -2.9446 161 -0.0288316 -0.7845 162 -0.0071825 -0.1954 163 -0.0007199 -0.0196 164 0.0054140 0.1473 165 0.0098775 0.2688 166 0.0241076 0.6560 167 0.0270794 0.7369 168 0.0327732 0.8918 ... ... ... 307 2.3498050 63.9414 ------------------------------------------------------------- HL-Gap 0.0681982 Eh 1.8558 eV Fermi-level -0.2525898 Eh -6.8733 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.297 27.653 7.810 2 6 C 3.910 0.014 20.287 6.402 3 6 C 3.792 -0.004 20.657 6.472 4 7 N 3.449 -0.100 23.195 7.153 5 6 C 3.784 -0.005 20.690 6.479 6 6 C 3.887 0.023 20.136 6.379 7 7 N 2.680 -0.332 28.533 7.933 8 42 Mo 5.344 0.348 373.846 39.767 9 7 N 2.682 -0.312 28.036 7.864 10 6 C 3.886 0.025 20.099 6.374 11 6 C 3.793 -0.014 20.825 6.499 12 1 H 0.924 0.021 2.712 2.575 13 1 H 0.924 0.039 2.458 2.452 14 1 H 0.924 0.074 2.039 2.233 15 1 H 0.923 0.026 2.637 2.540 16 1 H 0.924 0.024 2.679 2.559 17 1 H 0.923 0.040 2.452 2.449 18 1 H 0.924 0.057 2.237 2.339 19 1 H 0.923 0.032 2.564 2.504 20 1 H 0.924 0.062 2.181 2.310 21 1 H 0.923 0.025 2.658 2.550 22 1 H 0.924 0.052 2.297 2.370 23 1 H 0.923 0.033 2.551 2.498 24 6 C 3.752 -0.105 22.564 6.774 25 6 C 3.798 -0.060 21.649 6.625 26 6 C 3.752 0.003 20.584 6.470 27 7 N 2.728 -0.197 25.265 7.465 28 6 C 3.759 0.016 20.347 6.431 29 6 C 3.806 -0.059 21.628 6.621 30 6 C 3.810 -0.066 21.748 6.638 31 6 C 3.849 0.086 19.117 6.219 32 6 C 3.871 -0.052 21.455 6.586 33 6 C 3.827 -0.060 21.625 6.617 34 6 C 3.829 -0.057 21.576 6.609 35 6 C 3.827 -0.057 21.587 6.611 36 6 C 3.825 -0.057 21.583 6.611 37 6 C 3.759 0.012 20.424 6.443 38 6 C 3.752 -0.106 22.587 6.777 39 6 C 3.801 -0.061 21.670 6.628 40 6 C 3.758 0.015 20.368 6.434 41 7 N 2.727 -0.193 25.180 7.453 42 6 C 3.755 0.014 20.396 6.439 43 6 C 3.804 -0.073 21.896 6.662 44 6 C 3.807 -0.068 21.805 6.647 45 6 C 3.852 0.086 19.119 6.219 46 6 C 3.864 -0.030 21.072 6.528 47 6 C 3.826 -0.073 21.882 6.656 48 6 C 3.826 -0.057 21.570 6.609 49 6 C 3.825 -0.056 21.567 6.608 50 6 C 3.823 -0.056 21.558 6.607 51 6 C 3.778 -0.008 20.751 6.490 52 6 C 3.752 -0.106 22.582 6.777 53 6 C 3.798 -0.059 21.647 6.625 54 6 C 3.753 0.006 20.542 6.463 55 7 N 2.726 -0.203 25.413 7.487 56 6 C 3.755 0.016 20.354 6.433 57 6 C 3.803 -0.064 21.729 6.636 58 6 C 3.927 -0.080 21.954 6.659 59 6 C 3.881 0.085 19.122 6.217 60 6 C 3.878 -0.030 21.066 6.526 61 6 C 3.829 -0.059 21.616 6.615 62 6 C 3.819 -0.059 21.621 6.617 63 6 C 3.818 -0.060 21.635 6.620 64 6 C 3.830 -0.056 21.561 6.607 65 6 C 3.755 0.013 20.411 6.442 66 1 H 0.925 0.039 2.467 2.456 67 1 H 0.925 0.036 2.497 2.471 68 1 H 0.925 0.036 2.501 2.473 69 1 H 0.924 0.029 2.607 2.525 70 1 H 0.924 0.027 2.623 2.533 71 1 H 0.924 0.035 2.511 2.478 72 1 H 0.924 0.031 2.578 2.511 73 1 H 0.922 0.007 2.932 2.678 74 1 H 0.924 0.033 2.544 2.494 75 1 H 0.924 0.032 2.554 2.499 76 1 H 0.925 0.042 2.428 2.437 77 1 H 0.924 0.031 2.575 2.509 78 1 H 0.924 0.030 2.589 2.516 79 1 H 0.925 0.083 1.945 2.181 80 1 H 0.924 0.030 2.587 2.515 81 1 H 0.925 0.022 2.706 2.572 82 1 H 0.925 0.033 2.541 2.493 83 1 H 0.924 0.031 2.573 2.508 84 1 H 0.924 0.033 2.543 2.494 85 1 H 0.925 0.033 2.548 2.496 86 1 H 0.924 0.037 2.491 2.468 87 1 H 0.925 0.029 2.604 2.524 88 1 H 0.924 0.029 2.600 2.522 89 1 H 0.923 0.012 2.854 2.642 90 1 H 0.925 0.035 2.517 2.481 91 1 H 0.925 0.039 2.468 2.457 92 1 H 0.925 0.044 2.399 2.422 93 1 H 0.924 0.035 2.523 2.484 94 1 H 0.924 0.044 2.394 2.420 95 1 H 0.922 -0.007 3.181 2.789 96 1 H 0.924 0.032 2.558 2.501 97 1 H 0.924 0.032 2.556 2.500 98 1 H 0.923 0.005 2.974 2.697 99 1 H 0.924 0.067 2.114 2.274 100 1 H 0.924 0.028 2.612 2.527 101 1 H 0.924 0.024 2.671 2.556 102 1 H 0.925 0.040 2.452 2.449 103 1 H 0.924 0.018 2.763 2.599 104 1 H 0.925 0.025 2.654 2.548 105 1 H 0.925 0.059 2.208 2.324 106 1 H 0.924 0.032 2.558 2.501 107 1 H 0.925 0.032 2.558 2.501 108 1 H 0.924 0.028 2.620 2.531 109 1 H 0.925 0.031 2.572 2.508 110 1 H 0.925 0.028 2.612 2.527 111 1 H 0.924 0.026 2.639 2.540 112 1 H 1.014 0.102 1.756 2.070 113 1 H 0.924 0.035 2.511 2.478 114 1 H 0.925 0.037 2.483 2.464 115 1 H 0.925 0.041 2.439 2.442 116 1 H 0.925 0.037 2.491 2.468 117 1 H 0.924 0.028 2.610 2.526 118 1 H 0.924 0.029 2.605 2.524 119 1 H 0.924 0.029 2.599 2.521 120 1 H 0.924 0.032 2.553 2.499 121 1 H 0.923 0.016 2.795 2.614 122 1 H 0.924 0.023 2.687 2.564 123 1 H 0.924 0.042 2.426 2.436 124 1 H 0.924 0.037 2.483 2.464 125 1 H 1.303 0.137 1.473 1.895 126 1 H 0.924 0.044 2.401 2.423 127 1 H 0.923 0.031 2.579 2.512 128 1 H 0.924 0.029 2.602 2.523 129 1 H 0.925 0.025 2.653 2.547 130 1 H 0.924 0.030 2.593 2.518 131 1 H 0.925 0.035 2.522 2.484 132 1 H 0.925 0.035 2.522 2.484 133 1 H 0.924 0.031 2.565 2.505 134 1 H 0.924 0.026 2.638 2.540 135 1 H 0.925 0.029 2.594 2.519 136 1 H 0.923 0.011 2.872 2.650 137 1 H 0.925 0.030 2.591 2.517 138 7 N 2.556 -0.554 35.079 8.796 139 1 H 0.860 0.122 1.611 1.988 140 1 H 0.860 0.117 1.649 2.011 Mol. C6AA /au·bohr⁶ : 162258.037954 Mol. C8AA /au·bohr⁸ : 3924722.184887 Mol. α(0) /au : 608.830716 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 3.179 -- 2 C 1.012 31 C 0.995 8 Mo 0.971 2 6 C 3.985 -- 1 N 1.012 3 C 0.980 20 H 0.946 21 H 0.924 3 6 C 3.973 -- 4 N 0.981 2 C 0.980 23 H 0.966 22 H 0.959 4 7 N 3.417 -- 11 C 0.984 5 C 0.982 3 C 0.981 8 Mo 0.324 5 6 C 3.973 -- 4 N 0.982 6 C 0.978 19 H 0.967 18 H 0.959 6 6 C 3.992 -- 7 N 1.014 5 C 0.978 16 H 0.956 17 H 0.931 7 7 N 3.123 -- 6 C 1.014 45 C 0.998 8 Mo 0.885 8 42 Mo 5.190 -- 1 N 0.971 9 N 0.924 7 N 0.885 138 N 0.816 4 N 0.324 9 7 N 3.141 -- 10 C 1.020 59 C 0.995 8 Mo 0.924 10 6 C 3.991 -- 9 N 1.020 11 C 0.970 12 H 0.954 13 H 0.939 11 6 C 3.968 -- 4 N 0.984 10 C 0.970 15 H 0.966 14 H 0.950 12 1 H 0.999 -- 10 C 0.954 13 1 H 0.996 -- 10 C 0.939 14 1 H 0.994 -- 11 C 0.950 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.993 -- 6 C 0.931 18 1 H 0.996 -- 5 C 0.959 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.995 -- 2 C 0.946 21 1 H 0.995 -- 2 C 0.924 22 1 H 0.997 -- 3 C 0.959 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.996 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.991 69 H 0.977 70 H 0.977 26 6 C 3.983 -- 27 N 1.003 25 C 0.991 72 H 0.971 71 H 0.971 27 7 N 3.152 -- 28 C 1.004 26 C 1.003 37 C 0.999 28 6 C 3.987 -- 27 N 1.004 29 C 1.003 74 H 0.973 73 H 0.962 29 6 C 3.997 -- 30 C 1.009 28 C 1.003 75 H 0.975 76 H 0.971 30 6 C 3.989 -- 29 C 1.009 77 H 0.971 31 C 0.958 78 H 0.952 31 6 C 3.978 -- 1 N 0.995 37 C 0.968 30 C 0.958 32 C 0.955 32 6 C 3.984 -- 33 C 0.993 36 C 0.986 31 C 0.955 79 H 0.909 33 6 C 3.997 -- 34 C 1.005 32 C 0.993 81 H 0.980 80 H 0.968 34 6 C 3.997 -- 35 C 1.008 33 C 1.005 83 H 0.980 82 H 0.979 35 6 C 3.997 -- 34 C 1.008 36 C 1.007 85 H 0.980 84 H 0.980 36 6 C 3.996 -- 35 C 1.007 32 C 0.986 86 H 0.969 87 H 0.967 37 6 C 3.984 -- 27 N 0.999 31 C 0.968 88 H 0.965 89 H 0.954 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.001 93 H 0.978 94 H 0.977 40 6 C 3.985 -- 41 N 1.005 39 C 1.001 96 H 0.970 95 H 0.960 41 7 N 3.147 -- 40 C 1.005 51 C 1.004 42 C 0.997 42 6 C 3.988 -- 43 C 1.005 41 N 0.997 97 H 0.973 98 H 0.966 43 6 C 3.994 -- 44 C 1.009 42 C 1.005 100 H 0.976 99 H 0.937 44 6 C 3.988 -- 43 C 1.009 102 H 0.973 101 H 0.971 45 C 0.954 45 6 C 3.977 -- 7 N 0.998 51 C 0.966 46 C 0.957 44 C 0.954 46 6 C 3.988 -- 50 C 0.991 47 C 0.991 103 H 0.964 45 C 0.957 47 6 C 3.992 -- 48 C 1.006 46 C 0.991 104 H 0.979 105 H 0.966 48 6 C 3.997 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.005 109 H 0.980 108 H 0.979 50 6 C 3.996 -- 49 C 1.005 46 C 0.991 111 H 0.982 110 H 0.958 51 6 C 3.965 -- 41 N 1.004 45 C 0.966 113 H 0.957 112 H 0.860 52 6 C 3.996 -- 53 C 1.018 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.018 54 C 0.991 118 H 0.978 117 H 0.974 54 6 C 3.984 -- 55 N 1.003 53 C 0.991 120 H 0.973 119 H 0.969 55 7 N 3.135 -- 54 C 1.003 65 C 1.000 56 C 0.998 56 6 C 3.988 -- 57 C 1.003 55 N 0.998 122 H 0.969 121 H 0.964 57 6 C 3.995 -- 58 C 1.008 56 C 1.003 124 H 0.975 123 H 0.972 58 6 C 3.987 -- 57 C 1.008 59 C 0.963 126 H 0.955 125 H 0.858 59 6 C 3.979 -- 9 N 0.995 65 C 0.963 58 C 0.963 60 C 0.950 60 6 C 3.983 -- 64 C 0.995 61 C 0.995 127 H 0.953 59 C 0.950 61 6 C 3.996 -- 62 C 1.004 60 C 0.995 129 H 0.978 128 H 0.973 62 6 C 3.996 -- 61 C 1.004 63 C 1.000 130 H 0.984 131 H 0.983 63 6 C 3.996 -- 64 C 1.004 62 C 1.000 133 H 0.984 132 H 0.983 64 6 C 3.997 -- 63 C 1.004 60 C 0.995 134 H 0.978 135 H 0.977 65 6 C 3.984 -- 55 N 1.000 59 C 0.963 137 H 0.961 136 H 0.957 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.977 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 1.000 -- 28 C 0.962 74 1 H 0.998 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.975 76 1 H 0.998 -- 29 C 0.971 77 1 H 0.998 -- 30 C 0.971 78 1 H 0.998 -- 30 C 0.952 79 1 H 0.993 -- 32 C 0.909 80 1 H 0.998 -- 33 C 0.968 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.999 -- 34 C 0.980 84 1 H 0.999 -- 35 C 0.980 85 1 H 0.999 -- 35 C 0.980 86 1 H 0.998 -- 36 C 0.969 87 1 H 0.999 -- 36 C 0.967 88 1 H 0.999 -- 37 C 0.965 89 1 H 0.999 -- 37 C 0.954 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.998 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.960 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.998 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.966 99 1 H 0.995 -- 43 C 0.937 100 1 H 0.998 -- 43 C 0.976 101 1 H 0.999 -- 44 C 0.971 102 1 H 0.997 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.964 104 1 H 0.999 -- 47 C 0.979 105 1 H 0.996 -- 47 C 0.966 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.979 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.999 -- 50 C 0.958 111 1 H 0.999 -- 50 C 0.982 112 1 H 0.991 -- 51 C 0.860 113 1 H 0.998 -- 51 C 0.957 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.998 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.974 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.969 120 1 H 0.999 -- 54 C 0.973 121 1 H 0.999 -- 56 C 0.964 122 1 H 0.999 -- 56 C 0.969 123 1 H 0.997 -- 57 C 0.972 124 1 H 0.998 -- 57 C 0.975 125 1 H 0.981 -- 58 C 0.858 126 1 H 0.998 -- 58 C 0.955 127 1 H 0.998 -- 60 C 0.953 128 1 H 0.999 -- 61 C 0.973 129 1 H 0.999 -- 61 C 0.978 130 1 H 0.999 -- 62 C 0.984 131 1 H 0.998 -- 62 C 0.983 132 1 H 0.998 -- 63 C 0.983 133 1 H 0.999 -- 63 C 0.984 134 1 H 0.999 -- 64 C 0.978 135 1 H 0.999 -- 64 C 0.977 136 1 H 0.999 -- 65 C 0.957 137 1 H 0.999 -- 65 C 0.961 138 7 N 2.888 -- 140 H 0.946 139 H 0.938 8 Mo 0.816 139 1 H 0.982 -- 138 N 0.938 140 1 H 0.981 -- 138 N 0.946 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.385 -1.076 -0.714 full: 0.990 -1.175 -0.449 4.067 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -9.700 2.266 25.295 12.838 -8.753 -15.594 q+dip: -31.736 -3.308 36.506 16.460 -18.352 -4.770 full: -31.595 -4.340 36.484 16.056 -17.764 -4.890 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 835.1794342 center of mass at/Å : -4.0234839 -4.0022851 4.1885924 moments of inertia/u·Å² : 0.8957914E+04 0.1163039E+05 0.1479040E+05 rotational constants/cm⁻¹ : 0.1881870E-02 0.1449447E-02 0.1139768E-02 * 136 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4444374 2 6 C 3 6 C 1.5295140 3 6 C 4 7 N 1.4608419 4 7 N 5 6 C 1.4604819 5 6 C 6 6 C 1.5334893 6 6 C 7 7 N 1.4432463 1 7 N 8 42 Mo 2.0183000 7 7 N 8 42 Mo 2.0428527 (max) 8 42 Mo 9 7 N 2.0214137 9 7 N 10 6 C 1.4367931 4 7 N 11 6 C 1.4584435 10 6 C 11 6 C 1.5353862 10 6 C 12 1 H 1.0951874 10 6 C 13 1 H 1.0960335 11 6 C 14 1 H 1.0903320 11 6 C 15 1 H 1.1005496 6 6 C 16 1 H 1.0943055 6 6 C 17 1 H 1.1027221 5 6 C 18 1 H 1.0910950 5 6 C 19 1 H 1.0991494 2 6 C 20 1 H 1.0911162 2 6 C 21 1 H 1.1044198 3 6 C 22 1 H 1.0924645 3 6 C 23 1 H 1.0995592 24 6 C 25 6 C 1.5237500 25 6 C 26 6 C 1.5366519 26 6 C 27 7 N 1.4510781 27 7 N 28 6 C 1.4471350 28 6 C 29 6 C 1.5241745 29 6 C 30 6 C 1.5227891 1 7 N 31 6 C 1.4600062 32 6 C 33 6 C 1.5417190 33 6 C 34 6 C 1.5277208 34 6 C 35 6 C 1.5236684 35 6 C 36 6 C 1.5292862 27 7 N 37 6 C 1.4536163 38 6 C 39 6 C 1.5243463 39 6 C 40 6 C 1.5294737 40 6 C 41 7 N 1.4493130 41 7 N 42 6 C 1.4573442 42 6 C 43 6 C 1.5258744 43 6 C 44 6 C 1.5207114 7 7 N 45 6 C 1.4545077 47 6 C 48 6 C 1.5272003 48 6 C 49 6 C 1.5234893 49 6 C 50 6 C 1.5307113 41 7 N 51 6 C 1.4483420 45 6 C 51 6 C 1.5408440 52 6 C 53 6 C 1.5238902 53 6 C 54 6 C 1.5372798 54 6 C 55 7 N 1.4547681 55 7 N 56 6 C 1.4581605 56 6 C 57 6 C 1.5271031 57 6 C 58 6 C 1.5209932 9 7 N 59 6 C 1.4572121 58 6 C 59 6 C 1.5467693 60 6 C 61 6 C 1.5318767 61 6 C 62 6 C 1.5336394 62 6 C 63 6 C 1.5414258 60 6 C 64 6 C 1.5322107 63 6 C 64 6 C 1.5338810 55 7 N 65 6 C 1.4536741 24 6 C 66 1 H 1.0877744 24 6 C 67 1 H 1.0880423 24 6 C 68 1 H 1.0880922 25 6 C 69 1 H 1.0918667 25 6 C 70 1 H 1.0919511 26 6 C 71 1 H 1.0949406 26 6 C 72 1 H 1.0953969 28 6 C 73 1 H 1.1051124 28 6 C 74 1 H 1.0931882 29 6 C 75 1 H 1.0921520 29 6 C 76 1 H 1.0896427 30 6 C 77 1 H 1.0910865 30 6 C 78 1 H 1.0919558 32 6 C 79 1 H 1.0924857 33 6 C 80 1 H 1.0914541 33 6 C 81 1 H 1.0901518 34 6 C 82 1 H 1.0897491 34 6 C 83 1 H 1.0914677 35 6 C 84 1 H 1.0913412 35 6 C 85 1 H 1.0895057 36 6 C 86 1 H 1.0913381 36 6 C 87 1 H 1.0880351 37 6 C 88 1 H 1.0921566 37 6 C 89 1 H 1.1008620 38 6 C 90 1 H 1.0881966 38 6 C 91 1 H 1.0877536 38 6 C 92 1 H 1.0871861 39 6 C 93 1 H 1.0907234 39 6 C 94 1 H 1.0911642 40 6 C 95 1 H 1.1077948 40 6 C 96 1 H 1.0931943 42 6 C 97 1 H 1.0968112 42 6 C 98 1 H 1.1037405 43 6 C 99 1 H 1.0922373 43 6 C 100 1 H 1.0921611 44 6 C 101 1 H 1.0929284 44 6 C 102 1 H 1.0898166 46 6 C 103 1 H 1.0948472 47 6 C 104 1 H 1.0897976 47 6 C 105 1 H 1.0883030 48 6 C 106 1 H 1.0920023 48 6 C 107 1 H 1.0893289 49 6 C 108 1 H 1.0912380 49 6 C 109 1 H 1.0898089 50 6 C 110 1 H 1.0901937 50 6 C 111 1 H 1.0913627 51 6 C 112 1 H 1.1101367 51 6 C 113 1 H 1.0916122 52 6 C 114 1 H 1.0879826 52 6 C 115 1 H 1.0876526 52 6 C 116 1 H 1.0880234 53 6 C 117 1 H 1.0918091 53 6 C 118 1 H 1.0919849 54 6 C 119 1 H 1.0955164 54 6 C 120 1 H 1.0948098 56 6 C 121 1 H 1.1010079 56 6 C 122 1 H 1.0972105 57 6 C 123 1 H 1.0916893 57 6 C 124 1 H 1.0914809 58 6 C 125 1 H 1.1051993 58 6 C 126 1 H 1.0903348 60 6 C 127 1 H 1.0988899 61 6 C 128 1 H 1.0907630 61 6 C 129 1 H 1.0888793 62 6 C 130 1 H 1.0906288 62 6 C 131 1 H 1.0895555 63 6 C 132 1 H 1.0894640 63 6 C 133 1 H 1.0903084 64 6 C 134 1 H 1.0906335 64 6 C 135 1 H 1.0883594 65 6 C 136 1 H 1.0999498 65 6 C 137 1 H 1.0893041 138 7 N 139 1 H 1.0136554 138 7 N 140 1 H 1.0132656 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0931007 1.1101367 1.0871861 6 C 6 C 29 1.5303403 1.5467693 1.5207114 1 H 7 N 2 1.0134605 1.0136554 1.0132656 6 C 7 N 18 1.4527445 1.4608419 1.4367931 7 N 42 Mo 3 2.0275221 2.0428527 2.0183000 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 16.09 17.19 21.67 25.86 28.33 31.82 eigval : 37.27 40.34 48.30 49.53 53.15 59.09 eigval : 60.82 61.38 64.18 64.68 71.25 75.45 eigval : 77.82 79.63 85.83 88.22 93.05 95.37 eigval : 103.52 104.05 113.35 115.97 135.48 138.71 eigval : 144.61 146.71 159.49 164.61 172.65 177.02 eigval : 179.64 188.11 192.07 205.37 208.86 215.92 eigval : 222.50 226.10 229.70 232.55 236.75 238.45 eigval : 242.92 246.31 257.09 266.80 272.61 283.81 eigval : 290.26 295.39 298.42 305.63 311.35 314.40 eigval : 321.57 330.08 339.08 344.67 346.49 348.52 eigval : 355.23 359.76 368.31 372.12 376.20 387.17 eigval : 396.98 398.26 403.37 406.98 418.21 428.41 eigval : 433.44 438.72 442.61 461.53 463.99 467.07 eigval : 480.54 506.08 510.09 511.60 526.84 532.49 eigval : 539.26 558.89 565.09 572.41 574.06 580.83 eigval : 589.87 594.60 601.49 609.57 610.97 622.08 eigval : 652.70 656.19 658.39 752.97 763.59 770.12 eigval : 775.72 779.60 788.82 793.75 811.00 838.72 eigval : 842.92 844.44 844.97 846.20 862.10 866.39 eigval : 869.72 873.50 877.60 878.35 882.37 900.13 eigval : 900.49 900.96 907.57 908.38 912.75 918.54 eigval : 923.87 928.05 931.97 936.76 939.49 946.65 eigval : 949.04 953.66 956.23 957.86 958.85 963.89 eigval : 964.94 973.88 980.41 981.01 983.15 984.05 eigval : 988.68 993.07 997.22 999.16 1002.79 1008.11 eigval : 1014.73 1016.49 1023.01 1033.96 1040.96 1047.90 eigval : 1050.55 1054.37 1057.15 1060.47 1061.17 1063.01 eigval : 1064.14 1082.20 1084.60 1084.87 1085.73 1089.00 eigval : 1092.03 1092.30 1100.86 1103.36 1105.05 1105.45 eigval : 1106.02 1106.49 1108.12 1110.21 1114.33 1118.79 eigval : 1119.54 1124.03 1126.40 1126.78 1132.28 1133.31 eigval : 1137.89 1140.75 1143.76 1147.66 1152.11 1161.80 eigval : 1163.80 1165.69 1166.46 1167.86 1169.84 1171.32 eigval : 1172.19 1179.44 1181.70 1186.37 1187.14 1192.90 eigval : 1200.69 1204.00 1206.83 1208.41 1209.95 1212.51 eigval : 1214.85 1216.61 1219.19 1223.22 1224.28 1224.61 eigval : 1226.19 1227.34 1231.01 1231.61 1235.92 1238.67 eigval : 1251.17 1252.56 1253.48 1260.01 1260.45 1262.66 eigval : 1263.62 1267.09 1268.99 1277.37 1285.85 1289.90 eigval : 1292.12 1295.26 1296.62 1297.27 1299.27 1299.68 eigval : 1301.60 1302.79 1303.24 1305.54 1307.36 1308.31 eigval : 1310.27 1311.17 1313.38 1314.85 1315.69 1316.23 eigval : 1318.00 1322.54 1323.85 1325.04 1325.41 1327.25 eigval : 1328.97 1330.56 1336.63 1337.08 1337.56 1340.02 eigval : 1342.76 1343.65 1347.17 1349.09 1352.47 1352.79 eigval : 1359.73 1360.05 1364.17 1365.62 1371.70 1380.17 eigval : 1409.31 1412.63 1412.66 1435.86 1441.48 1445.03 eigval : 1456.97 1458.84 1464.42 1467.39 1469.50 1472.18 eigval : 1472.87 1473.35 1475.04 1477.82 1479.28 1480.97 eigval : 1482.04 1483.92 1484.65 1485.34 1486.71 1488.60 eigval : 1489.14 1489.89 1492.00 1492.47 1494.63 1495.36 eigval : 1496.68 1497.48 1498.73 1498.91 1499.87 1501.01 eigval : 1501.95 1502.51 1503.21 1503.71 1504.42 1508.71 eigval : 1510.48 1514.14 1517.66 1594.22 2726.24 2759.57 eigval : 2779.77 2792.38 2792.50 2805.17 2821.85 2837.16 eigval : 2843.10 2851.99 2852.03 2866.02 2873.69 2887.70 eigval : 2897.37 2906.24 2906.77 2912.66 2923.61 2926.49 eigval : 2926.73 2937.25 2938.05 2942.99 2949.46 2955.43 eigval : 2955.86 2957.08 2961.67 2963.00 2963.02 2964.53 eigval : 2964.91 2965.23 2967.23 2969.07 2969.22 2969.59 eigval : 2970.64 2971.02 2971.38 2973.45 2973.69 2974.92 eigval : 2975.79 2977.43 2979.40 2981.07 2982.22 2983.07 eigval : 2983.27 2983.93 2985.02 2985.33 2986.48 2986.89 eigval : 2988.35 2989.19 2991.14 2994.85 2995.46 2996.20 eigval : 2996.53 2996.71 2998.64 3001.56 3001.88 3003.26 eigval : 3003.89 3004.10 3007.13 3007.20 3009.03 3014.02 eigval : 3024.62 3025.62 3025.85 3026.93 3026.98 3029.37 eigval : 3031.94 3034.02 3036.35 3039.01 3370.80 3380.17 reduced masses (amu) 1: 17.31 2: 18.12 3: 19.73 4: 12.61 5: 12.55 6: 13.46 7: 10.92 8: 10.97 9: 12.35 10: 10.24 11: 11.51 12: 12.18 13: 11.95 14: 10.48 15: 9.84 16: 9.54 17: 8.58 18: 8.09 19: 10.75 20: 7.87 21: 9.01 22: 15.17 23: 9.85 24: 9.80 25: 12.00 26: 12.21 27: 13.35 28: 9.81 29: 11.36 30: 14.10 31: 14.36 32: 14.03 33: 15.67 34: 12.52 35: 9.32 36: 10.66 37: 15.61 38: 16.74 39: 17.77 40: 14.61 41: 16.42 42: 17.95 43: 23.32 44: 11.14 45: 14.32 46: 11.80 47: 8.54 48: 10.79 49: 10.19 50: 18.84 51: 13.88 52: 2.54 53: 9.57 54: 14.01 55: 8.74 56: 5.03 57: 11.38 58: 9.85 59: 11.84 60: 16.24 61: 10.30 62: 12.19 63: 11.07 64: 9.97 65: 11.49 66: 12.54 67: 12.84 68: 10.03 69: 6.83 70: 9.40 71: 9.07 72: 8.87 73: 9.68 74: 10.43 75: 8.86 76: 11.29 77: 11.42 78: 10.52 79: 9.02 80: 9.15 81: 9.65 82: 10.40 83: 10.86 84: 8.58 85: 10.36 86: 12.07 87: 8.26 88: 8.35 89: 8.67 90: 9.50 91: 9.77 92: 9.83 93: 9.69 94: 8.17 95: 8.69 96: 9.28 97: 8.08 98: 8.77 99: 8.75 100: 10.15 101: 9.41 102: 9.29 103: 8.56 104: 8.72 105: 6.97 106: 9.29 107: 8.60 108: 9.24 109: 8.74 110: 8.98 111: 8.91 112: 7.95 113: 7.84 114: 7.42 115: 2.81 116: 2.17 117: 2.11 118: 7.00 119: 4.59 120: 6.91 121: 4.79 122: 6.42 123: 6.72 124: 7.38 125: 7.15 126: 6.63 127: 7.36 128: 5.95 129: 6.14 130: 7.02 131: 5.82 132: 3.44 133: 3.26 134: 3.30 135: 6.52 136: 6.66 137: 7.13 138: 6.71 139: 7.39 140: 7.08 141: 6.92 142: 7.18 143: 7.17 144: 7.62 145: 7.76 146: 7.55 147: 7.18 148: 6.56 149: 6.08 150: 7.32 151: 8.07 152: 6.76 153: 7.61 154: 8.28 155: 8.11 156: 7.13 157: 7.58 158: 7.02 159: 3.56 160: 6.57 161: 6.00 162: 7.29 163: 6.68 164: 6.86 165: 7.68 166: 6.38 167: 7.67 168: 7.89 169: 8.47 170: 7.72 171: 8.68 172: 5.86 173: 7.90 174: 6.16 175: 7.48 176: 6.62 177: 8.18 178: 8.63 179: 8.73 180: 6.57 181: 7.62 182: 7.67 183: 7.31 184: 6.45 185: 6.93 186: 4.93 187: 6.14 188: 6.90 189: 8.30 190: 5.47 191: 7.63 192: 8.16 193: 7.67 194: 6.44 195: 7.07 196: 7.98 197: 8.08 198: 8.27 199: 8.71 200: 7.79 201: 7.89 202: 6.70 203: 7.34 204: 8.11 205: 7.51 206: 5.79 207: 5.82 208: 6.72 209: 6.89 210: 5.63 211: 5.59 212: 6.20 213: 4.18 214: 8.54 215: 8.74 216: 5.47 217: 7.10 218: 7.16 219: 6.23 220: 5.56 221: 5.23 222: 5.36 223: 4.90 224: 5.46 225: 4.35 226: 3.78 227: 5.18 228: 5.03 229: 5.41 230: 4.89 231: 4.03 232: 4.81 233: 4.37 234: 4.07 235: 5.48 236: 4.89 237: 5.05 238: 5.79 239: 3.39 240: 4.11 241: 4.22 242: 3.90 243: 3.33 244: 3.62 245: 3.20 246: 3.79 247: 3.84 248: 3.78 249: 4.11 250: 3.89 251: 3.75 252: 4.16 253: 4.06 254: 4.72 255: 4.73 256: 4.15 257: 4.07 258: 3.79 259: 4.05 260: 3.97 261: 4.77 262: 4.47 263: 4.59 264: 4.63 265: 4.26 266: 4.46 267: 3.90 268: 4.77 269: 4.28 270: 3.69 271: 4.10 272: 4.01 273: 4.20 274: 4.66 275: 4.60 276: 3.94 277: 3.94 278: 4.28 279: 4.00 280: 4.61 281: 4.22 282: 4.54 283: 3.98 284: 3.96 285: 4.70 286: 4.18 287: 3.88 288: 4.28 289: 3.16 290: 3.13 291: 3.11 292: 1.89 293: 1.86 294: 1.91 295: 1.92 296: 1.90 297: 1.91 298: 1.91 299: 1.90 300: 1.86 301: 1.87 302: 1.81 303: 1.91 304: 1.89 305: 1.87 306: 1.86 307: 1.89 308: 1.95 309: 1.94 310: 1.95 311: 1.96 312: 1.89 313: 1.97 314: 1.89 315: 1.87 316: 1.84 317: 1.92 318: 1.98 319: 1.82 320: 1.58 321: 1.55 322: 1.85 323: 1.55 324: 1.78 325: 1.82 326: 1.82 327: 1.64 328: 1.64 329: 1.99 330: 1.98 331: 1.97 332: 1.85 333: 1.92 334: 2.11 335: 1.69 336: 1.69 337: 1.70 338: 1.73 339: 1.72 340: 1.79 341: 1.75 342: 1.84 343: 1.72 344: 1.70 345: 1.73 346: 1.73 347: 1.73 348: 1.74 349: 1.93 350: 1.61 351: 1.57 352: 1.76 353: 1.46 354: 1.91 355: 1.85 356: 1.64 357: 1.50 358: 1.56 359: 1.77 360: 1.69 361: 1.69 362: 1.77 363: 1.86 364: 1.75 365: 1.83 366: 1.73 367: 1.88 368: 1.77 369: 1.87 370: 1.88 371: 1.89 372: 1.75 373: 1.88 374: 1.98 375: 1.98 376: 1.92 377: 1.71 378: 1.87 379: 1.66 380: 1.88 381: 1.85 382: 1.53 383: 1.87 384: 1.62 385: 1.67 386: 1.96 387: 1.48 388: 1.64 389: 1.52 390: 1.67 391: 1.52 392: 1.76 393: 1.78 394: 1.82 395: 1.50 396: 1.66 397: 1.63 398: 1.62 399: 1.69 400: 1.61 401: 1.64 402: 1.71 403: 1.64 404: 1.72 405: 1.58 406: 1.69 407: 1.61 408: 1.63 409: 1.73 410: 1.90 411: 1.96 412: 1.95 413: 1.96 414: 1.90 415: 1.82 416: 1.25 417: 1.29 418: 1.42 419: 1.62 420: 1.98 IR intensities (km·mol⁻¹) 1: 0.02 2: 0.01 3: 0.04 4: 0.07 5: 0.02 6: 0.05 7: 0.01 8: 0.10 9: 0.10 10: 0.00 11: 0.05 12: 0.24 13: 0.08 14: 0.07 15: 0.20 16: 0.16 17: 0.31 18: 0.07 19: 0.57 20: 0.03 21: 0.53 22: 1.20 23: 0.77 24: 1.92 25: 0.61 26: 0.30 27: 0.59 28: 0.34 29: 0.75 30: 1.42 31: 1.31 32: 4.10 33: 0.61 34: 3.80 35: 0.65 36: 6.05 37: 3.40 38: 6.82 39: 0.61 40: 2.31 41: 18.73 42: 4.53 43: 9.60 44: 3.07 45: 7.38 46: 8.14 47: 2.70 48: 9.51 49: 10.23 50: 2.07 51: 2.30 52: 0.61 53: 3.52 54: 3.08 55: 14.30 56: 2.59 57: 2.16 58: 3.18 59: 2.17 60: 18.78 61: 1.88 62: 11.81 63: 1.06 64: 7.47 65: 6.30 66: 7.89 67: 20.12 68: 13.14 69: 38.05 70: 6.72 71: 9.60 72: 1.06 73: 3.39 74: 26.89 75: 1.74 76: 93.70 77: 54.18 78: 9.92 79: 7.42 80: 0.86 81: 23.82 82: 35.40 83: 18.45 84: 6.93 85: 38.64 86: 48.02 87: 16.10 88: 8.27 89: 17.35 90: 8.30 91: 8.44 92: 7.84 93: 27.63 94: 3.14 95: 10.76 96: 7.37 97: 9.94 98: 19.40 99: 0.68 100: 18.59 101: 14.08 102: 2.11 103: 6.84 104: 17.43 105: 62.74 106: 6.62 107: 4.21 108: 0.41 109: 16.54 110: 1.46 111: 3.48 112: 0.39 113: 12.64 114: 21.56 115: 16.00 116: 9.18 117: 7.56 118: 20.17 119: 27.47 120: 4.73 121: 2.29 122: 8.13 123: 27.83 124: 31.39 125: 13.88 126: 1.70 127: 11.50 128: 2.07 129: 6.79 130: 4.50 131: 23.66 132: 0.91 133: 1.07 134: 1.08 135: 2.66 136: 3.87 137: 2.95 138: 5.53 139: 12.38 140: 10.02 141: 1.67 142: 27.84 143: 14.74 144: 11.41 145: 13.11 146: 12.52 147: 3.05 148: 2.66 149: 6.26 150: 7.94 151: 0.62 152: 5.86 153: 5.91 154: 2.08 155: 9.29 156: 2.35 157: 10.31 158: 4.95 159: 5.65 160: 21.89 161: 0.40 162: 37.59 163: 10.22 164: 28.79 165: 0.94 166: 3.26 167: 4.78 168: 4.01 169: 6.31 170: 11.35 171: 33.13 172: 6.71 173: 18.40 174: 6.16 175: 21.46 176: 7.34 177: 2.11 178: 2.37 179: 0.85 180: 10.58 181: 8.31 182: 8.14 183: 1.25 184: 27.91 185: 2.38 186: 4.17 187: 3.15 188: 6.67 189: 17.48 190: 13.57 191: 12.52 192: 13.05 193: 4.47 194: 11.74 195: 5.62 196: 70.15 197: 16.39 198: 11.17 199: 19.81 200: 22.33 201: 40.61 202: 8.30 203: 3.44 204: 3.17 205: 7.24 206: 6.90 207: 8.11 208: 3.75 209: 19.14 210: 16.62 211: 1.38 212: 15.84 213: 10.90 214: 24.48 215: 86.37 216: 5.62 217: 0.37 218: 4.20 219: 26.56 220: 17.82 221: 4.85 222: 9.95 223: 12.04 224: 3.85 225: 3.66 226: 4.28 227: 2.55 228: 7.17 229: 5.17 230: 3.56 231: 39.13 232: 9.44 233: 24.40 234: 4.18 235: 2.70 236: 5.57 237: 11.81 238: 13.92 239: 1.35 240: 14.19 241: 1.33 242: 15.42 243: 15.45 244: 0.34 245: 2.67 246: 3.26 247: 12.66 248: 15.70 249: 18.69 250: 7.03 251: 9.79 252: 9.25 253: 9.29 254: 22.38 255: 28.81 256: 4.41 257: 6.92 258: 15.13 259: 35.36 260: 5.26 261: 19.94 262: 8.13 263: 6.91 264: 5.85 265: 5.95 266: 1.97 267: 0.66 268: 13.01 269: 3.92 270: 2.63 271: 8.38 272: 2.68 273: 11.71 274: 15.15 275: 4.07 276: 22.09 277: 3.14 278: 2.65 279: 18.98 280: 4.45 281: 2.48 282: 13.12 283: 12.22 284: 26.37 285: 15.60 286: 18.42 287: 24.09 288: 9.58 289: 0.81 290: 0.35 291: 0.76 292: 15.24 293: 4.34 294: 1.83 295: 3.11 296: 2.45 297: 1.62 298: 1.71 299: 4.12 300: 2.13 301: 4.19 302: 3.49 303: 10.79 304: 0.25 305: 2.01 306: 0.45 307: 2.49 308: 4.10 309: 0.21 310: 5.48 311: 0.42 312: 0.71 313: 0.96 314: 1.54 315: 0.56 316: 1.22 317: 3.13 318: 0.87 319: 0.91 320: 1.24 321: 1.80 322: 1.47 323: 2.21 324: 1.77 325: 0.97 326: 2.98 327: 1.31 328: 3.69 329: 1.70 330: 1.76 331: 2.08 332: 5.76 333: 1.28 334: 10.16 335:237.06 336:169.30 337: 84.57 338:157.86 339: 86.55 340:136.44 341: 28.07 342: 74.43 343:108.92 344:121.32 345:146.40 346:114.44 347:181.65 348: 67.21 349: 69.65 350: 83.60 351: 87.05 352: 38.83 353:119.98 354: 39.64 355: 49.50 356:125.04 357: 71.07 358: 55.30 359: 42.05 360: 70.17 361: 33.17 362: 56.32 363: 2.26 364: 11.94 365: 41.15 366: 83.35 367: 47.13 368:149.93 369: 3.86 370: 27.20 371: 27.87 372: 32.45 373: 24.41 374: 21.94 375:113.10 376: 56.54 377: 85.57 378: 12.22 379: 33.27 380: 42.66 381:174.27 382: 21.34 383: 1.08 384: 41.01 385: 55.03 386: 47.41 387: 58.38 388:123.29 389: 72.25 390: 23.39 391:101.94 392: 99.12 393:101.46 394:163.82 395: 35.17 396: 55.31 397: 71.60 398: 35.01 399:121.90 400:114.80 401: 24.30 402:133.59 403: 52.22 404:136.23 405:149.08 406: 53.33 407: 70.29 408: 44.36 409: 20.28 410: 66.93 411: 67.25 412: 72.69 413: 61.46 414: 59.34 415: 64.13 416: 43.74 417: 42.77 418: 43.70 419: 21.77 420: 52.34 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: 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0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 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 414 : : # 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 16.09 -2.10688 ( 1.06%) -1.39246 ( 98.94%) -1.40003 2 17.19 -2.06759 ( 1.38%) -1.37280 ( 98.62%) -1.38238 3 21.67 -1.93040 ( 3.41%) -1.30416 ( 96.59%) -1.32552 4 25.86 -1.82598 ( 6.67%) -1.25190 ( 93.33%) -1.29021 5 28.33 -1.77188 ( 9.35%) -1.22481 ( 90.65%) -1.27594 6 31.82 -1.70321 ( 14.09%) -1.19042 ( 85.91%) -1.26268 7 37.27 -1.60969 ( 23.60%) -1.14355 ( 76.40%) -1.25355 8 40.34 -1.56299 ( 29.76%) -1.12013 ( 70.24%) -1.25193 9 48.30 -1.45666 ( 46.55%) -1.06677 ( 53.45%) -1.24828 10 49.53 -1.44183 ( 49.06%) -1.05932 ( 50.94%) -1.24699 11 53.15 -1.40028 ( 56.08%) -1.03844 ( 43.92%) -1.24136 12 59.09 -1.33795 ( 66.10%) -1.00708 ( 33.90%) -1.22579 13 60.82 -1.32096 ( 68.64%) -0.99853 ( 31.36%) -1.21984 14 61.38 -1.31554 ( 69.43%) -0.99580 ( 30.57%) -1.21779 15 64.18 -1.28927 ( 73.08%) -0.98256 ( 26.92%) -1.20672 16 64.68 -1.28476 ( 73.68%) -0.98029 ( 26.32%) -1.20463 17 71.25 -1.22797 ( 80.48%) -0.95164 ( 19.52%) -1.17403 18 75.45 -1.19437 ( 83.83%) -0.93466 ( 16.17%) -1.15238 19 77.82 -1.17621 ( 85.44%) -0.92548 ( 14.56%) -1.13971 20 79.63 -1.16276 ( 86.55%) -0.91867 ( 13.45%) -1.12992 21 85.83 -1.11894 ( 89.67%) -0.89647 ( 10.33%) -1.09596 22 88.22 -1.10287 ( 90.65%) -0.88832 ( 9.35%) -1.08281 23 93.05 -1.07179 ( 92.31%) -0.87253 ( 7.69%) -1.05646 24 95.37 -1.05749 ( 92.97%) -0.86526 ( 7.03%) -1.04399 25 103.52 -1.00982 ( 94.84%) -0.84096 ( 5.16%) -1.00110 26 104.05 -1.00682 ( 94.94%) -0.83943 ( 5.06%) -0.99835 27 113.35 -0.95726 ( 96.35%) -0.81408 ( 3.65%) -0.95204 28 115.97 -0.94410 ( 96.66%) -0.80733 ( 3.34%) -0.93953 29 135.48 -0.85474 ( 98.18%) -0.76126 ( 1.82%) -0.85303 30 138.71 -0.84127 ( 98.34%) -0.75428 ( 1.66%) -0.83983 31 144.61 -0.81751 ( 98.59%) -0.74193 ( 1.41%) -0.81644 32 146.71 -0.80933 ( 98.67%) -0.73767 ( 1.33%) -0.80838 33 159.49 -0.76200 ( 99.04%) -0.71291 ( 0.96%) -0.76153 34 164.61 -0.74423 ( 99.16%) -0.70356 ( 0.84%) -0.74388 35 172.65 -0.71747 ( 99.30%) -0.68943 ( 0.70%) -0.71727 36 177.02 -0.70352 ( 99.37%) -0.68203 ( 0.63%) -0.70339 37 179.64 -0.69532 ( 99.40%) -0.67767 ( 0.60%) -0.69522 38 188.11 -0.66975 ( 99.50%) -0.66402 ( 0.50%) -0.66972 39 192.07 -0.65825 ( 99.54%) -0.65786 ( 0.46%) -0.65825 40 205.37 -0.62148 ( 99.65%) -0.63802 ( 0.35%) -0.62154 41 208.86 -0.61228 ( 99.67%) -0.63303 ( 0.33%) -0.61235 42 215.92 -0.59424 ( 99.71%) -0.62319 ( 0.29%) -0.59432 43 222.50 -0.57802 ( 99.75%) -0.61429 ( 0.25%) -0.57811 44 226.10 -0.56936 ( 99.76%) -0.60953 ( 0.24%) -0.56946 45 229.70 -0.56090 ( 99.78%) -0.60485 ( 0.22%) -0.56100 46 232.55 -0.55432 ( 99.79%) -0.60120 ( 0.21%) -0.55442 47 236.75 -0.54477 ( 99.80%) -0.59590 ( 0.20%) -0.54487 48 238.45 -0.54097 ( 99.81%) -0.59378 ( 0.19%) -0.54108 49 242.92 -0.53112 ( 99.82%) -0.58827 ( 0.18%) -0.53122 50 246.31 -0.52380 ( 99.83%) -0.58417 ( 0.17%) -0.52391 51 257.09 -0.50132 ( 99.86%) -0.57148 ( 0.14%) -0.50142 52 266.80 -0.48206 ( 99.88%) -0.56049 ( 0.12%) -0.48215 53 272.61 -0.47095 ( 99.89%) -0.55411 ( 0.11%) -0.47104 54 283.81 -0.45038 ( 99.90%) -0.54219 ( 0.10%) -0.45047 55 290.26 -0.43901 ( 99.91%) -0.53553 ( 0.09%) -0.43909 56 295.39 -0.43019 ( 99.92%) -0.53034 ( 0.08%) -0.43027 57 298.42 -0.42509 ( 99.92%) -0.52732 ( 0.08%) -0.42517 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.558E+27 35208.586 215.046 222.232 ROT 0.948E+08 888.752 2.981 39.482 INT 0.529E+35 36097.339 218.027 261.714 TR 0.234E+29 1481.254 4.968 46.024 TOT 37578.5927 222.9955 307.7381 1287.5762 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.598853E-01 0.131869E+01 0.146216E+00 0.117248E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.753650978769 Eh :: ::.................................................:: :: total energy -165.926129652836 Eh :: :: zero point energy 1.258809677284 Eh :: :: G(RRHO) w/o ZPVE -0.086331003218 Eh :: :: G(RRHO) contrib. 1.172478674066 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.926129652836 Eh | | TOTAL ENTHALPY -164.607434676153 Eh | | TOTAL FREE ENERGY -164.753650978769 Eh | | GRADIENT NORM 0.000459713761 Eh/α | | HOMO-LUMO GAP 1.855767531238 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:09.932 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 5.877 sec * cpu-time: 0 d, 0 h, 12 min, 53.139 sec * ratio c/w: 11.736 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.331 sec * cpu-time: 0 d, 0 h, 0 min, 3.974 sec * ratio c/w: 11.991 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 20.501 sec * cpu-time: 0 d, 0 h, 4 min, 3.410 sec * ratio c/w: 11.873 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 44.688 sec * cpu-time: 0 d, 0 h, 8 min, 43.056 sec * ratio c/w: 11.705 speedup