----------------------------------------------------------- | ===================== | | 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 12:29:33.527 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111121 1111111111111122 # atoms in fragment 1/2: 85 3 fragment masses (1/2) : 811.64 16.02 CMA distance (Bohr) : 3.879 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 256 : : # atomic orbitals 255 : : # shells 143 : : # electrons 280 : : 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 -158.7693641 -0.158769E+03 0.699E+00 0.99 0.0 T 2 -158.3348660 0.434498E+00 0.800E+00 2.26 1.0 T 3 -160.0438562 -0.170899E+01 0.337E+00 1.76 1.0 T 4 -160.0940352 -0.501791E-01 0.200E+00 0.89 1.0 T 5 -160.1310498 -0.370145E-01 0.139E+00 1.63 1.0 T 6 -160.1820314 -0.509817E-01 0.952E-01 1.31 1.0 T 7 -160.1861415 -0.411010E-02 0.215E-01 1.23 1.0 T 8 -160.1874482 -0.130661E-02 0.143E-01 1.26 1.0 T 9 -160.1875160 -0.678347E-04 0.638E-02 1.28 1.0 T 10 -160.1875419 -0.258954E-04 0.393E-02 1.29 1.0 T 11 -160.1875737 -0.318449E-04 0.155E-02 1.27 1.0 T 12 -160.1875765 -0.276237E-05 0.870E-03 1.28 1.2 T 13 -160.1875764 0.138064E-06 0.760E-03 1.28 1.4 T 14 -160.1875772 -0.815455E-06 0.208E-03 1.28 5.1 T 15 -160.1875773 -0.116591E-06 0.777E-04 1.28 13.7 T 16 -160.1875773 -0.135083E-07 0.576E-04 1.28 18.5 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8773272 -23.8733 ... ... ... ... 134 2.0000 -0.4558983 -12.4056 135 2.0000 -0.4518167 -12.2946 136 2.0000 -0.4500798 -12.2473 137 2.0000 -0.4426818 -12.0460 138 2.0000 -0.4397787 -11.9670 139 2.0000 -0.4311711 -11.7328 140 2.0000 -0.4254806 -11.5779 (HOMO) 141 -0.3785358 -10.3005 (LUMO) 142 -0.3539643 -9.6319 143 -0.3417052 -9.2983 144 -0.3308229 -9.0021 145 -0.3267193 -8.8905 ... ... ... 255 1.2599300 34.2844 ------------------------------------------------------------- HL-Gap 0.0469448 Eh 1.2774 eV Fermi-level -0.4020067 Eh -10.9392 eV SCC (total) 0 d, 0 h, 0 min, 0.244 sec SCC setup ... 0 min, 0.003 sec ( 1.198%) Dispersion ... 0 min, 0.003 sec ( 1.041%) classical contributions ... 0 min, 0.000 sec ( 0.086%) integral evaluation ... 0 min, 0.012 sec ( 4.847%) iterations ... 0 min, 0.186 sec ( 76.115%) molecular gradient ... 0 min, 0.039 sec ( 16.116%) printout ... 0 min, 0.001 sec ( 0.579%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.334115239577 Eh :: :: total w/o Gsasa/hb -158.295749745751 Eh :: :: gradient norm 0.098835474069 Eh/a0 :: :: HOMO-LUMO gap 1.277431746627 eV :: ::.................................................:: :: SCC energy -160.187577302915 Eh :: :: -> isotropic ES 0.353826977370 Eh :: :: -> anisotropic ES -0.019634974334 Eh :: :: -> anisotropic XC 0.060799757922 Eh :: :: -> dispersion -0.134198812691 Eh :: :: -> Gsolv -0.099295642035 Eh :: :: -> Gelec -0.060930148210 Eh :: :: -> Gsasa -0.042889373698 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.847254960337 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : 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 1.0011945751867863E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010157 0.010235 0.010293 0.010342 0.010424 0.010577 0.010846 0.011152 0.011307 0.011466 0.011993 Highest eigenvalues 2.087858 2.097944 2.099253 2.218367 2.229496 2.247068 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -160.1875773 -0.160188E+03 0.215E-04 1.28 0.0 T 2 -160.1875773 0.178250E-08 0.296E-04 1.28 36.0 T 3 -160.1875773 -0.243716E-08 0.114E-04 1.28 93.3 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.039 sec * total energy : -158.3341152 Eh change -0.4906923E-08 Eh gradient norm : 0.0988403 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4282289 α lambda -0.1997434E-01 maximum displ.: 0.1298625 α in ANC's #18, #52, #45, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -160.2793000 -0.160279E+03 0.244E-01 1.33 0.0 T 2 -160.2790759 0.224018E-03 0.301E-01 1.29 1.0 T 3 -160.2796945 -0.618531E-03 0.965E-02 1.32 1.0 T 4 -160.2796693 0.251362E-04 0.674E-02 1.32 1.0 T 5 -160.2797074 -0.380354E-04 0.305E-02 1.33 1.0 T 6 -160.2797235 -0.161639E-04 0.151E-02 1.32 1.0 T 7 -160.2797267 -0.320835E-05 0.785E-03 1.32 1.4 T 8 -160.2797271 -0.372288E-06 0.337E-03 1.32 3.2 T 9 -160.2797271 -0.353684E-07 0.229E-03 1.32 4.7 T 10 -160.2797273 -0.138504E-06 0.760E-04 1.32 14.0 T 11 -160.2797273 -0.251443E-07 0.396E-04 1.32 26.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.039 sec * total energy : -158.3483369 Eh change -0.1422164E-01 Eh gradient norm : 0.0381836 Eh/α predicted -0.1184564E-01 ( -16.71%) displ. norm : 0.5312530 α lambda -0.9589743E-02 maximum displ.: 0.2483577 α in ANC's #18, #45, #32, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -160.3360477 -0.160336E+03 0.201E-01 1.43 0.0 T 2 -160.3357570 0.290758E-03 0.251E-01 1.39 1.0 T 3 -160.3363363 -0.579331E-03 0.821E-02 1.42 1.0 T 4 -160.3363046 0.317542E-04 0.108E-01 1.41 1.0 T 5 -160.3363704 -0.657830E-04 0.241E-02 1.42 1.0 T 6 -160.3363757 -0.534990E-05 0.136E-02 1.42 1.0 T 7 -160.3363762 -0.524621E-06 0.521E-03 1.42 2.0 T 8 -160.3363765 -0.250907E-06 0.283E-03 1.42 3.8 T 9 -160.3363764 0.111706E-06 0.250E-03 1.42 4.3 T 10 -160.3363766 -0.237165E-06 0.629E-04 1.42 17.0 T 11 -160.3363766 -0.150310E-07 0.366E-04 1.42 29.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.039 sec * total energy : -158.3543968 Eh change -0.6059888E-02 Eh gradient norm : 0.0206660 Eh/α predicted -0.6148130E-02 ( 1.46%) displ. norm : 0.5546128 α lambda -0.5883010E-02 maximum displ.: 0.1980787 α in ANC's #45, #17, #43, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -160.3530497 -0.160353E+03 0.357E-01 1.58 0.0 T 2 -160.3523401 0.709547E-03 0.487E-01 1.55 1.0 T 3 -160.3536788 -0.133871E-02 0.812E-02 1.57 1.0 T 4 -160.3535650 0.113883E-03 0.700E-02 1.55 1.0 T 5 -160.3536864 -0.121433E-03 0.343E-02 1.58 1.0 T 6 -160.3537041 -0.176675E-04 0.155E-02 1.57 1.0 T 7 -160.3537061 -0.200137E-05 0.636E-03 1.57 1.7 T 8 -160.3537063 -0.235417E-06 0.406E-03 1.57 2.6 T 9 -160.3537065 -0.208104E-06 0.126E-03 1.57 8.5 T 10 -160.3537065 -0.439474E-08 0.768E-04 1.57 13.9 T 11 -160.3537065 -0.168547E-07 0.584E-04 1.57 18.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.039 sec * total energy : -158.3556929 Eh change -0.1296180E-02 Eh gradient norm : 0.0358825 Eh/α predicted -0.3846307E-02 ( 196.74%) displ. norm : 0.3195564 α lambda -0.4719369E-02 maximum displ.: 0.1797152 α in ANC's #18, #15, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -160.3462803 -0.160346E+03 0.120E-01 1.60 0.0 T 2 -160.3462566 0.237587E-04 0.137E-01 1.59 1.0 T 3 -160.3463470 -0.903804E-04 0.549E-02 1.59 1.0 T 4 -160.3463456 0.136827E-05 0.464E-02 1.59 1.0 T 5 -160.3463553 -0.970519E-05 0.105E-02 1.59 1.0 T 6 -160.3463562 -0.900507E-06 0.644E-03 1.59 1.7 T 7 -160.3463564 -0.168091E-06 0.270E-03 1.59 4.0 T 8 -160.3463564 -0.606160E-07 0.135E-03 1.59 7.9 T 9 -160.3463564 -0.248122E-08 0.785E-04 1.59 13.6 T 10 -160.3463564 -0.804397E-08 0.459E-04 1.59 23.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.3585609 Eh change -0.2867973E-02 Eh gradient norm : 0.0142389 Eh/α predicted -0.2600651E-02 ( -9.32%) displ. norm : 0.3413083 α lambda -0.1574084E-02 maximum displ.: 0.1721621 α in ANC's #18, #17, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -160.3410759 -0.160341E+03 0.127E-01 1.64 0.0 T 2 -160.3410088 0.671615E-04 0.177E-01 1.64 1.0 T 3 -160.3411461 -0.137302E-03 0.414E-02 1.64 1.0 T 4 -160.3411430 0.307257E-05 0.464E-02 1.64 1.0 T 5 -160.3411493 -0.634166E-05 0.103E-02 1.64 1.0 T 6 -160.3411502 -0.896315E-06 0.599E-03 1.64 1.8 T 7 -160.3411504 -0.145784E-06 0.169E-03 1.64 6.3 T 8 -160.3411504 -0.836997E-08 0.128E-03 1.64 8.3 T 9 -160.3411504 -0.112245E-07 0.563E-04 1.64 18.9 T 10 -160.3411504 -0.316732E-08 0.284E-04 1.64 37.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -158.3596919 Eh change -0.1131020E-02 Eh gradient norm : 0.0125105 Eh/α predicted -0.8787288E-03 ( -22.31%) displ. norm : 0.4720918 α lambda -0.1513215E-02 maximum displ.: 0.1788059 α in ANC's #17, #18, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -160.3389683 -0.160339E+03 0.166E-01 1.70 0.0 T 2 -160.3388808 0.875014E-04 0.219E-01 1.71 1.0 T 3 -160.3390866 -0.205822E-03 0.501E-02 1.71 1.0 T 4 -160.3390763 0.103154E-04 0.619E-02 1.71 1.0 T 5 -160.3390912 -0.148655E-04 0.124E-02 1.71 1.0 T 6 -160.3390928 -0.158102E-05 0.702E-03 1.71 1.5 T 7 -160.3390930 -0.193237E-06 0.250E-03 1.71 4.3 T 8 -160.3390930 -0.300631E-07 0.173E-03 1.71 6.2 T 9 -160.3390930 -0.965085E-08 0.709E-04 1.71 15.0 T 10 -160.3390930 -0.604322E-08 0.444E-04 1.71 24.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.3608575 Eh change -0.1165578E-02 Eh gradient norm : 0.0117104 Eh/α predicted -0.9252378E-03 ( -20.62%) displ. norm : 0.5316960 α lambda -0.1292366E-02 maximum displ.: 0.2004939 α in ANC's #17, #18, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -160.3393062 -0.160339E+03 0.200E-01 1.76 0.0 T 2 -160.3391902 0.115954E-03 0.257E-01 1.78 1.0 T 3 -160.3394729 -0.282744E-03 0.588E-02 1.77 1.0 T 4 -160.3394553 0.175969E-04 0.731E-02 1.77 1.0 T 5 -160.3394791 -0.237985E-04 0.140E-02 1.78 1.0 T 6 -160.3394820 -0.282786E-05 0.484E-03 1.78 2.2 T 7 -160.3394821 -0.169503E-06 0.281E-03 1.78 3.8 T 8 -160.3394822 -0.927858E-08 0.205E-03 1.78 5.2 T 9 -160.3394822 -0.319983E-07 0.841E-04 1.78 12.7 T 10 -160.3394822 -0.714041E-08 0.444E-04 1.78 24.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -158.3618409 Eh change -0.9833539E-03 Eh gradient norm : 0.0114277 Eh/α predicted -0.8288611E-03 ( -15.71%) displ. norm : 0.4930030 α lambda -0.9803061E-03 maximum displ.: 0.1798384 α in ANC's #17, #11, #18, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -160.3452100 -0.160345E+03 0.161E-01 1.82 0.0 T 2 -160.3451487 0.613459E-04 0.203E-01 1.83 1.0 T 3 -160.3453099 -0.161197E-03 0.568E-02 1.83 1.0 T 4 -160.3452951 0.147809E-04 0.663E-02 1.83 1.0 T 5 -160.3453151 -0.200447E-04 0.128E-02 1.83 1.0 T 6 -160.3453174 -0.222603E-05 0.603E-03 1.83 1.8 T 7 -160.3453175 -0.153369E-06 0.241E-03 1.83 4.4 T 8 -160.3453175 -0.270304E-07 0.167E-03 1.83 6.4 T 9 -160.3453176 -0.140381E-07 0.646E-04 1.83 16.5 T 10 -160.3453176 -0.582907E-08 0.266E-04 1.83 40.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -158.3625181 Eh change -0.6772263E-03 Eh gradient norm : 0.0079139 Eh/α predicted -0.6092893E-03 ( -10.03%) displ. norm : 0.4666134 α lambda -0.6337125E-03 maximum displ.: 0.1831390 α in ANC's #18, #17, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -160.3447514 -0.160345E+03 0.185E-01 1.86 0.0 T 2 -160.3446113 0.140151E-03 0.250E-01 1.87 1.0 T 3 -160.3448805 -0.269243E-03 0.618E-02 1.87 1.0 T 4 -160.3448719 0.857402E-05 0.717E-02 1.87 1.0 T 5 -160.3448876 -0.156876E-04 0.126E-02 1.87 1.0 T 6 -160.3448894 -0.182553E-05 0.673E-03 1.87 1.6 T 7 -160.3448896 -0.170112E-06 0.252E-03 1.87 4.2 T 8 -160.3448897 -0.540852E-07 0.176E-03 1.87 6.0 T 9 -160.3448897 -0.152362E-07 0.661E-04 1.87 16.1 T 10 -160.3448897 -0.761062E-08 0.275E-04 1.87 38.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.3628492 Eh change -0.3311255E-03 Eh gradient norm : 0.0111947 Eh/α predicted -0.3858461E-03 ( 16.53%) displ. norm : 0.2660010 α lambda -0.4695019E-03 maximum displ.: 0.1028415 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -160.3508982 -0.160351E+03 0.748E-02 1.88 0.0 T 2 -160.3508891 0.916506E-05 0.926E-02 1.88 1.0 T 3 -160.3509152 -0.260887E-04 0.343E-02 1.88 1.0 T 4 -160.3509112 0.400872E-05 0.319E-02 1.88 1.0 T 5 -160.3509170 -0.583001E-05 0.570E-03 1.88 1.9 T 6 -160.3509175 -0.502852E-06 0.183E-03 1.88 5.8 T 7 -160.3509175 -0.276486E-07 0.125E-03 1.88 8.6 T 8 -160.3509175 -0.490053E-08 0.638E-04 1.88 16.7 T 9 -160.3509175 -0.379600E-08 0.363E-04 1.88 29.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3631432 Eh change -0.2939320E-03 Eh gradient norm : 0.0069022 Eh/α predicted -0.2513616E-03 ( -14.48%) displ. norm : 0.2720542 α lambda -0.2694154E-03 maximum displ.: 0.1146353 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -160.3511920 -0.160351E+03 0.702E-02 1.90 0.0 T 2 -160.3511820 0.100650E-04 0.833E-02 1.91 1.0 T 3 -160.3512108 -0.288447E-04 0.276E-02 1.91 1.0 T 4 -160.3512083 0.249532E-05 0.285E-02 1.91 1.0 T 5 -160.3512121 -0.381234E-05 0.499E-03 1.91 2.1 T 6 -160.3512125 -0.312881E-06 0.190E-03 1.91 5.6 T 7 -160.3512125 -0.222288E-07 0.811E-04 1.91 13.1 T 8 -160.3512125 -0.266701E-08 0.461E-04 1.91 23.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3633531 Eh change -0.2099251E-03 Eh gradient norm : 0.0055540 Eh/α predicted -0.1446799E-03 ( -31.08%) displ. norm : 0.3924099 α lambda -0.3873056E-03 maximum displ.: 0.1785583 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -160.3510406 -0.160351E+03 0.946E-02 1.92 0.0 T 2 -160.3510256 0.149355E-04 0.108E-01 1.93 1.0 T 3 -160.3510730 -0.473769E-04 0.373E-02 1.93 1.0 T 4 -160.3510686 0.438493E-05 0.392E-02 1.93 1.0 T 5 -160.3510754 -0.673957E-05 0.642E-03 1.93 1.7 T 6 -160.3510759 -0.495307E-06 0.267E-03 1.93 4.0 T 7 -160.3510759 -0.456503E-07 0.142E-03 1.93 7.5 T 8 -160.3510759 -0.100839E-07 0.900E-04 1.93 11.8 T 9 -160.3510759 -0.282515E-08 0.482E-04 1.93 22.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3636401 Eh change -0.2870308E-03 Eh gradient norm : 0.0062767 Eh/α predicted -0.2234739E-03 ( -22.14%) displ. norm : 0.3969769 α lambda -0.3006782E-03 maximum displ.: 0.1873048 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -160.3495073 -0.160350E+03 0.851E-02 1.95 0.0 T 2 -160.3494925 0.148102E-04 0.948E-02 1.95 1.0 T 3 -160.3495274 -0.349411E-04 0.371E-02 1.95 1.0 T 4 -160.3495251 0.229755E-05 0.381E-02 1.95 1.0 T 5 -160.3495299 -0.478994E-05 0.492E-03 1.95 2.2 T 6 -160.3495302 -0.288974E-06 0.266E-03 1.95 4.0 T 7 -160.3495302 -0.467868E-07 0.124E-03 1.95 8.6 T 8 -160.3495302 -0.741994E-08 0.857E-04 1.95 12.4 T 9 -160.3495302 -0.261193E-08 0.418E-04 1.95 25.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3638630 Eh change -0.2228954E-03 Eh gradient norm : 0.0063305 Eh/α predicted -0.1740315E-03 ( -21.92%) displ. norm : 0.3939410 α lambda -0.2710402E-03 maximum displ.: 0.1886873 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -160.3487277 -0.160349E+03 0.762E-02 1.96 0.0 T 2 -160.3487225 0.515229E-05 0.753E-02 1.96 1.0 T 3 -160.3487419 -0.193682E-04 0.352E-02 1.96 1.0 T 4 -160.3487412 0.671554E-06 0.273E-02 1.96 1.0 T 5 -160.3487445 -0.325756E-05 0.414E-03 1.96 2.6 T 6 -160.3487447 -0.199935E-06 0.175E-03 1.96 6.1 T 7 -160.3487447 -0.323062E-07 0.923E-04 1.96 11.5 T 8 -160.3487447 -0.343826E-08 0.597E-04 1.96 17.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3640666 Eh change -0.2035487E-03 Eh gradient norm : 0.0066169 Eh/α predicted -0.1565529E-03 ( -23.09%) displ. norm : 0.4168256 α lambda -0.2926934E-03 maximum displ.: 0.2064891 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -160.3488879 -0.160349E+03 0.779E-02 1.97 0.0 T 2 -160.3488840 0.385499E-05 0.709E-02 1.97 1.0 T 3 -160.3488988 -0.147577E-04 0.380E-02 1.97 1.0 T 4 -160.3488985 0.287116E-06 0.261E-02 1.97 1.0 T 5 -160.3489020 -0.353212E-05 0.440E-03 1.97 2.4 T 6 -160.3489023 -0.327441E-06 0.150E-03 1.97 7.1 T 7 -160.3489024 -0.210346E-07 0.948E-04 1.97 11.2 T 8 -160.3489024 -0.447943E-08 0.504E-04 1.97 21.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3642800 Eh change -0.2134784E-03 Eh gradient norm : 0.0051893 Eh/α predicted -0.1717737E-03 ( -19.54%) displ. norm : 0.4055692 α lambda -0.2590135E-03 maximum displ.: 0.2014199 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -160.3496611 -0.160350E+03 0.703E-02 1.97 0.0 T 2 -160.3496629 -0.182670E-05 0.581E-02 1.97 1.0 T 3 -160.3496711 -0.813402E-05 0.367E-02 1.97 1.0 T 4 -160.3496720 -0.903454E-06 0.195E-02 1.97 1.0 T 5 -160.3496747 -0.274941E-05 0.499E-03 1.97 2.1 T 6 -160.3496749 -0.233109E-06 0.155E-03 1.97 6.9 T 7 -160.3496750 -0.230537E-07 0.858E-04 1.97 12.4 T 8 -160.3496750 -0.274230E-08 0.432E-04 1.97 24.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -158.3644633 Eh change -0.1832303E-03 Eh gradient norm : 0.0060963 Eh/α predicted -0.1508134E-03 ( -17.69%) displ. norm : 0.3790867 α lambda -0.1959620E-03 maximum displ.: 0.1978975 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -160.3507853 -0.160351E+03 0.621E-02 1.98 0.0 T 2 -160.3507841 0.124059E-05 0.560E-02 1.98 1.0 T 3 -160.3507923 -0.821295E-05 0.336E-02 1.98 1.0 T 4 -160.3507921 0.156979E-06 0.246E-02 1.97 1.0 T 5 -160.3507950 -0.286563E-05 0.644E-03 1.97 1.7 T 6 -160.3507953 -0.280437E-06 0.136E-03 1.98 7.8 T 7 -160.3507953 -0.289183E-07 0.782E-04 1.97 13.6 T 8 -160.3507953 -0.448526E-08 0.470E-04 1.97 22.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3646119 Eh change -0.1486195E-03 Eh gradient norm : 0.0056574 Eh/α predicted -0.1120656E-03 ( -24.60%) displ. norm : 0.4111128 α lambda -0.1859929E-03 maximum displ.: 0.2169134 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -160.3511352 -0.160351E+03 0.683E-02 1.98 0.0 T 2 -160.3511347 0.525015E-06 0.663E-02 1.98 1.0 T 3 -160.3511488 -0.141107E-04 0.294E-02 1.98 1.0 T 4 -160.3511479 0.882419E-06 0.156E-02 1.98 1.0 T 5 -160.3511504 -0.246061E-05 0.591E-03 1.98 1.8 T 6 -160.3511506 -0.211101E-06 0.216E-03 1.98 4.9 T 7 -160.3511506 -0.424019E-07 0.916E-04 1.98 11.6 T 8 -160.3511506 -0.217963E-08 0.659E-04 1.98 16.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3647539 Eh change -0.1419914E-03 Eh gradient norm : 0.0048644 Eh/α predicted -0.1087152E-03 ( -23.44%) displ. norm : 0.4178677 α lambda -0.1873461E-03 maximum displ.: 0.2230120 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -160.3532108 -0.160353E+03 0.626E-02 1.98 0.0 T 2 -160.3532042 0.659118E-05 0.675E-02 1.98 1.0 T 3 -160.3532217 -0.175151E-04 0.356E-02 1.98 1.0 T 4 -160.3532224 -0.732370E-06 0.250E-02 1.98 1.0 T 5 -160.3532246 -0.221263E-05 0.663E-03 1.98 1.6 T 6 -160.3532248 -0.198210E-06 0.274E-03 1.98 3.9 T 7 -160.3532249 -0.528792E-07 0.923E-04 1.98 11.5 T 8 -160.3532249 -0.408104E-08 0.638E-04 1.98 16.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3648769 Eh change -0.1230133E-03 Eh gradient norm : 0.0044446 Eh/α predicted -0.1100315E-03 ( -10.55%) displ. norm : 0.4549849 α lambda -0.1606972E-03 maximum displ.: 0.2406518 α in ANC's #3, #6, #7, ... * RMSD in coord.: 0.6631631 α energy gain -0.3076165E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011327083037130E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010120 0.010207 0.010251 0.010334 0.010347 0.010433 0.010649 0.010961 0.011032 0.011193 0.011357 Highest eigenvalues 2.174382 2.177586 2.188201 2.297813 2.317313 2.396659 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -160.3489547 -0.160349E+03 0.987E-02 1.98 0.0 T 2 -160.3489422 0.125066E-04 0.113E-01 1.98 1.0 T 3 -160.3489915 -0.493360E-04 0.330E-02 1.98 1.0 T 4 -160.3489869 0.460332E-05 0.320E-02 1.98 1.0 T 5 -160.3489934 -0.650320E-05 0.813E-03 1.98 1.3 T 6 -160.3489939 -0.476256E-06 0.360E-03 1.98 3.0 T 7 -160.3489940 -0.934070E-07 0.153E-03 1.98 7.0 T 8 -160.3489940 -0.760596E-08 0.964E-04 1.98 11.1 T 9 -160.3489940 0.760963E-09 0.712E-04 1.98 15.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3649629 Eh change -0.8602394E-04 Eh gradient norm : 0.0062171 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0599097 α lambda -0.1128050E-03 maximum displ.: 0.0229638 α in ANC's #4, #21, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -160.3516886 -0.160352E+03 0.395E-02 1.99 0.0 T 2 -160.3516814 0.720393E-05 0.554E-02 1.99 1.0 T 3 -160.3516945 -0.131166E-04 0.135E-02 1.99 1.0 T 4 -160.3516942 0.296280E-06 0.145E-02 1.99 1.0 T 5 -160.3516949 -0.713726E-06 0.362E-03 1.99 2.9 T 6 -160.3516951 -0.204320E-06 0.107E-03 1.99 10.0 T 7 -160.3516951 -0.506887E-08 0.592E-04 1.99 18.0 T 8 -160.3516951 -0.287400E-08 0.342E-04 1.99 31.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3650203 Eh change -0.5734817E-04 Eh gradient norm : 0.0031420 Eh/α predicted -0.5874750E-04 ( 2.44%) displ. norm : 0.1380372 α lambda -0.1817469E-03 maximum displ.: 0.0678931 α in ANC's #4, #2, #21, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -160.3561683 -0.160356E+03 0.428E-02 2.00 0.0 T 2 -160.3561685 -0.249194E-06 0.500E-02 1.99 1.0 T 3 -160.3561768 -0.826723E-05 0.231E-02 1.99 1.0 T 4 -160.3561763 0.525099E-06 0.970E-03 1.99 1.1 T 5 -160.3561778 -0.154391E-05 0.688E-03 1.99 1.5 T 6 -160.3561780 -0.169794E-06 0.160E-03 1.99 6.7 T 7 -160.3561780 -0.138172E-07 0.806E-04 1.99 13.2 T 8 -160.3561780 -0.331067E-08 0.358E-04 1.99 29.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3650446 Eh change -0.2430218E-04 Eh gradient norm : 0.0082273 Eh/α predicted -0.9260515E-04 ( 281.06%) displ. norm : 0.0362798 α lambda -0.1095846E-03 maximum displ.: 0.0172206 α in ANC's #8, #4, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -160.3538103 -0.160354E+03 0.188E-02 1.99 0.0 T 2 -160.3538108 -0.460355E-06 0.188E-02 1.99 1.0 T 3 -160.3538122 -0.143040E-05 0.681E-03 1.99 1.6 T 4 -160.3538120 0.235014E-06 0.720E-03 1.99 1.5 T 5 -160.3538123 -0.324237E-06 0.228E-03 1.99 4.7 T 6 -160.3538123 -0.450758E-07 0.581E-04 1.99 18.3 T 7 -160.3538123 -0.214800E-08 0.360E-04 1.99 29.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -158.3651196 Eh change -0.7500998E-04 Eh gradient norm : 0.0031026 Eh/α predicted -0.5486549E-04 ( -26.86%) displ. norm : 0.1053120 α lambda -0.7226904E-04 maximum displ.: 0.0604699 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -160.3519485 -0.160352E+03 0.277E-02 1.99 0.0 T 2 -160.3519476 0.927844E-06 0.279E-02 1.99 1.0 T 3 -160.3519511 -0.344492E-05 0.133E-02 1.99 1.0 T 4 -160.3519510 0.758363E-07 0.119E-02 1.99 1.0 T 5 -160.3519515 -0.521572E-06 0.269E-03 1.99 4.0 T 6 -160.3519516 -0.777675E-07 0.111E-03 1.99 9.6 T 7 -160.3519516 -0.545410E-08 0.524E-04 1.99 20.3 T 8 -160.3519516 -0.514433E-09 0.292E-04 1.99 36.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -158.3651765 Eh change -0.5687823E-04 Eh gradient norm : 0.0019798 Eh/α predicted -0.3653574E-04 ( -35.76%) displ. norm : 0.3427920 α lambda -0.1046952E-03 maximum displ.: 0.1960908 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -160.3484883 -0.160348E+03 0.793E-02 1.99 0.0 T 2 -160.3484804 0.787180E-05 0.762E-02 1.98 1.0 T 3 -160.3485058 -0.253931E-04 0.449E-02 1.99 1.0 T 4 -160.3485072 -0.135499E-05 0.344E-02 1.99 1.0 T 5 -160.3485118 -0.464266E-05 0.782E-03 1.99 1.4 T 6 -160.3485125 -0.718177E-06 0.305E-03 1.99 3.5 T 7 -160.3485126 -0.332566E-07 0.150E-03 1.99 7.1 T 8 -160.3485126 -0.652341E-08 0.801E-04 1.99 13.3 T 9 -160.3485126 -0.262963E-08 0.434E-04 1.99 24.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3652814 Eh change -0.1048990E-03 Eh gradient norm : 0.0063727 Eh/α predicted -0.5508161E-04 ( -47.49%) displ. norm : 0.1919545 α lambda -0.8295522E-04 maximum displ.: 0.1114665 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -160.3486038 -0.160349E+03 0.390E-02 1.99 0.0 T 2 -160.3486026 0.110918E-05 0.344E-02 1.98 1.0 T 3 -160.3486067 -0.410491E-05 0.256E-02 1.99 1.0 T 4 -160.3486078 -0.108677E-05 0.157E-02 1.99 1.0 T 5 -160.3486093 -0.150331E-05 0.388E-03 1.99 2.7 T 6 -160.3486095 -0.190120E-06 0.118E-03 1.99 9.0 T 7 -160.3486095 -0.624613E-08 0.724E-04 1.99 14.7 T 8 -160.3486095 -0.151891E-08 0.390E-04 1.99 27.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -158.3653559 Eh change -0.7457997E-04 Eh gradient norm : 0.0058053 Eh/α predicted -0.4300618E-04 ( -42.34%) displ. norm : 0.3661338 α lambda -0.1755199E-03 maximum displ.: 0.2106560 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -160.3496193 -0.160350E+03 0.719E-02 1.99 0.0 T 2 -160.3496176 0.167363E-05 0.596E-02 1.98 1.0 T 3 -160.3496259 -0.830377E-05 0.501E-02 1.99 1.0 T 4 -160.3496326 -0.665007E-05 0.277E-02 1.99 1.0 T 5 -160.3496381 -0.552842E-05 0.721E-03 1.99 1.5 T 6 -160.3496388 -0.669509E-06 0.173E-03 1.99 6.2 T 7 -160.3496388 -0.217817E-07 0.131E-03 1.99 8.1 T 8 -160.3496388 -0.646574E-08 0.725E-04 1.99 14.7 T 9 -160.3496388 -0.447540E-08 0.339E-04 1.99 31.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3654983 Eh change -0.1424074E-03 Eh gradient norm : 0.0042994 Eh/α predicted -0.9952698E-04 ( -30.11%) displ. norm : 0.4194124 α lambda -0.1648295E-03 maximum displ.: 0.2441284 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -160.3502510 -0.160350E+03 0.807E-02 1.99 0.0 T 2 -160.3502497 0.130128E-05 0.689E-02 1.99 1.0 T 3 -160.3502637 -0.139710E-04 0.504E-02 1.99 1.0 T 4 -160.3502672 -0.354014E-05 0.339E-02 1.99 1.0 T 5 -160.3502741 -0.688883E-05 0.755E-03 1.99 1.4 T 6 -160.3502749 -0.769588E-06 0.187E-03 1.99 5.7 T 7 -160.3502749 -0.436185E-07 0.136E-03 1.99 7.8 T 8 -160.3502749 -0.142068E-07 0.810E-04 1.99 13.2 T 9 -160.3502749 -0.656311E-08 0.404E-04 1.99 26.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3656246 Eh change -0.1262203E-03 Eh gradient norm : 0.0046872 Eh/α predicted -0.9691739E-04 ( -23.22%) displ. norm : 0.3730658 α lambda -0.1385082E-03 maximum displ.: 0.2206577 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -160.3511589 -0.160351E+03 0.725E-02 1.99 0.0 T 2 -160.3511575 0.136780E-05 0.669E-02 1.99 1.0 T 3 -160.3511723 -0.147800E-04 0.393E-02 1.99 1.0 T 4 -160.3511710 0.133394E-05 0.304E-02 1.99 1.0 T 5 -160.3511768 -0.579161E-05 0.668E-03 1.99 1.6 T 6 -160.3511773 -0.506401E-06 0.192E-03 1.99 5.6 T 7 -160.3511773 -0.573336E-07 0.118E-03 1.99 9.0 T 8 -160.3511774 -0.764703E-08 0.719E-04 1.99 14.8 T 9 -160.3511774 -0.320216E-08 0.336E-04 1.99 31.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3657366 Eh change -0.1120685E-03 Eh gradient norm : 0.0040372 Eh/α predicted -0.7889309E-04 ( -29.60%) displ. norm : 0.4868733 α lambda -0.1598304E-03 maximum displ.: 0.2908851 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -160.3496330 -0.160350E+03 0.101E-01 1.99 0.0 T 2 -160.3496275 0.552739E-05 0.976E-02 1.98 1.0 T 3 -160.3496601 -0.326349E-04 0.506E-02 1.99 1.0 T 4 -160.3496549 0.523537E-05 0.414E-02 1.99 1.0 T 5 -160.3496663 -0.114466E-04 0.884E-03 1.99 1.2 T 6 -160.3496673 -0.941769E-06 0.298E-03 1.99 3.6 T 7 -160.3496674 -0.108590E-06 0.177E-03 1.99 6.0 T 8 -160.3496674 -0.223740E-07 0.947E-04 1.99 11.3 T 9 -160.3496674 -0.483510E-08 0.461E-04 1.99 23.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3658594 Eh change -0.1227631E-03 Eh gradient norm : 0.0057146 Eh/α predicted -0.9886066E-04 ( -19.47%) displ. norm : 0.4557116 α lambda -0.2153914E-03 maximum displ.: 0.2688615 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -160.3510291 -0.160351E+03 0.993E-02 1.98 0.0 T 2 -160.3510294 -0.311002E-06 0.103E-01 1.98 1.0 T 3 -160.3510595 -0.301523E-04 0.444E-02 1.99 1.0 T 4 -160.3510556 0.390813E-05 0.329E-02 1.99 1.0 T 5 -160.3510625 -0.694062E-05 0.942E-03 1.99 1.1 T 6 -160.3510633 -0.742030E-06 0.346E-03 1.99 3.1 T 7 -160.3510634 -0.842096E-07 0.148E-03 1.99 7.2 T 8 -160.3510634 -0.724600E-08 0.963E-04 1.99 11.1 T 9 -160.3510634 -0.979395E-08 0.428E-04 1.99 24.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3659719 Eh change -0.1125463E-03 Eh gradient norm : 0.0067724 Eh/α predicted -0.1300612E-03 ( 15.56%) displ. norm : 0.5184693 α lambda -0.1562935E-03 maximum displ.: 0.3153681 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -160.3459253 -0.160346E+03 0.103E-01 1.99 0.0 T 2 -160.3459253 0.553470E-07 0.982E-02 1.98 1.0 T 3 -160.3459574 -0.320789E-04 0.514E-02 1.99 1.0 T 4 -160.3459517 0.570334E-05 0.382E-02 1.99 1.0 T 5 -160.3459636 -0.119343E-04 0.951E-03 1.99 1.1 T 6 -160.3459646 -0.100326E-05 0.332E-03 1.99 3.2 T 7 -160.3459647 -0.129823E-06 0.205E-03 1.99 5.2 T 8 -160.3459648 -0.293319E-07 0.965E-04 1.99 11.1 T 9 -160.3459648 -0.457811E-08 0.526E-04 1.99 20.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3660669 Eh change -0.9496802E-04 Eh gradient norm : 0.0056247 Eh/α predicted -0.9915473E-04 ( 4.41%) displ. norm : 0.1812809 α lambda -0.9981761E-04 maximum displ.: 0.1030832 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -160.3471780 -0.160347E+03 0.303E-02 1.99 0.0 T 2 -160.3471780 -0.450959E-07 0.240E-02 1.99 1.0 T 3 -160.3471787 -0.652370E-06 0.178E-02 1.99 1.0 T 4 -160.3471794 -0.719764E-06 0.592E-03 1.99 1.8 T 5 -160.3471797 -0.339740E-06 0.272E-03 1.99 3.9 T 6 -160.3471797 -0.360930E-07 0.631E-04 1.99 16.9 T 7 -160.3471798 -0.572538E-08 0.407E-04 1.99 26.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3661569 Eh change -0.8999017E-04 Eh gradient norm : 0.0046643 Eh/α predicted -0.5154915E-04 ( -42.72%) displ. norm : 0.4981694 α lambda -0.2964537E-03 maximum displ.: 0.2676294 α in ANC's #4, #2, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -160.3500338 -0.160350E+03 0.834E-02 2.00 0.0 T 2 -160.3500351 -0.129971E-05 0.625E-02 2.00 1.0 T 3 -160.3500356 -0.489750E-06 0.514E-02 2.00 1.0 T 4 -160.3500441 -0.854184E-05 0.694E-03 2.00 1.5 T 5 -160.3500448 -0.680339E-06 0.565E-03 2.00 1.9 T 6 -160.3500452 -0.365849E-06 0.220E-03 2.00 4.8 T 7 -160.3500452 -0.167101E-07 0.901E-04 2.00 11.8 T 8 -160.3500452 -0.424677E-08 0.657E-04 2.00 16.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3663722 Eh change -0.2152862E-03 Eh gradient norm : 0.0042828 Eh/α predicted -0.1850149E-03 ( -14.06%) displ. norm : 0.6723717 α lambda -0.2126469E-03 maximum displ.: 0.3922492 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -160.3466819 -0.160347E+03 0.115E-01 2.01 0.0 T 2 -160.3466734 0.846292E-05 0.104E-01 2.00 1.0 T 3 -160.3466985 -0.250641E-04 0.616E-02 2.01 1.0 T 4 -160.3466982 0.274961E-06 0.393E-02 2.00 1.0 T 5 -160.3467081 -0.986964E-05 0.816E-03 2.01 1.3 T 6 -160.3467086 -0.494112E-06 0.322E-03 2.00 3.3 T 7 -160.3467087 -0.118372E-06 0.156E-03 2.00 6.8 T 8 -160.3467087 -0.184580E-07 0.104E-03 2.00 10.3 T 9 -160.3467087 -0.442031E-08 0.472E-04 2.00 22.6 T 10 -160.3467087 -0.197531E-08 0.207E-04 2.00 51.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -158.3665539 Eh change -0.1817157E-03 Eh gradient norm : 0.0052800 Eh/α predicted -0.1543934E-03 ( -15.04%) displ. norm : 0.6644391 α lambda -0.2455054E-03 maximum displ.: 0.3776834 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -160.3447043 -0.160345E+03 0.117E-01 2.01 0.0 T 2 -160.3446881 0.162079E-04 0.113E-01 2.01 1.0 T 3 -160.3447203 -0.321171E-04 0.616E-02 2.01 1.0 T 4 -160.3447176 0.265676E-05 0.476E-02 2.01 1.0 T 5 -160.3447287 -0.111034E-04 0.750E-03 2.01 1.4 T 6 -160.3447291 -0.427299E-06 0.314E-03 2.01 3.4 T 7 -160.3447292 -0.945736E-07 0.136E-03 2.01 7.9 T 8 -160.3447292 -0.122300E-07 0.102E-03 2.01 10.4 T 9 -160.3447292 -0.516576E-08 0.448E-04 2.01 23.8 T 10 -160.3447292 -0.222553E-08 0.184E-04 2.01 57.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.3667644 Eh change -0.2105466E-03 Eh gradient norm : 0.0047671 Eh/α predicted -0.1769512E-03 ( -15.96%) displ. norm : 0.5956973 α lambda -0.3043797E-03 maximum displ.: 0.3273858 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -160.3460236 -0.160346E+03 0.113E-01 2.01 0.0 T 2 -160.3459962 0.273541E-04 0.126E-01 2.01 1.0 T 3 -160.3460437 -0.474764E-04 0.560E-02 2.01 1.0 T 4 -160.3460389 0.477229E-05 0.499E-02 2.01 1.0 T 5 -160.3460494 -0.104176E-04 0.700E-03 2.01 1.5 T 6 -160.3460498 -0.467366E-06 0.280E-03 2.01 3.8 T 7 -160.3460499 -0.643170E-07 0.130E-03 2.01 8.2 T 8 -160.3460499 -0.111991E-07 0.825E-04 2.01 12.9 T 9 -160.3460499 -0.357434E-08 0.504E-04 2.01 21.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3670174 Eh change -0.2529272E-03 Eh gradient norm : 0.0048400 Eh/α predicted -0.2061963E-03 ( -18.48%) displ. norm : 0.6929077 α lambda -0.3231438E-03 maximum displ.: 0.3928472 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -160.3432055 -0.160343E+03 0.135E-01 2.02 0.0 T 2 -160.3431632 0.423559E-04 0.161E-01 2.00 1.0 T 3 -160.3432471 -0.838787E-04 0.617E-02 2.01 1.0 T 4 -160.3432382 0.885594E-05 0.589E-02 2.01 1.0 T 5 -160.3432531 -0.148981E-04 0.966E-03 2.01 1.1 T 6 -160.3432542 -0.106127E-05 0.338E-03 2.01 3.2 T 7 -160.3432543 -0.113973E-06 0.199E-03 2.01 5.4 T 8 -160.3432543 -0.353972E-07 0.109E-03 2.01 9.8 T 9 -160.3432543 -0.463555E-08 0.623E-04 2.01 17.1 T 10 -160.3432543 -0.304266E-08 0.227E-04 2.01 47.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.3672902 Eh change -0.2728353E-03 Eh gradient norm : 0.0064674 Eh/α predicted -0.2391478E-03 ( -12.35%) displ. norm : 0.5677276 α lambda -0.4159180E-03 maximum displ.: 0.2432658 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -160.3535601 -0.160354E+03 0.132E-01 2.01 0.0 T 2 -160.3534817 0.784875E-04 0.185E-01 2.00 1.0 T 3 -160.3536047 -0.123074E-03 0.566E-02 2.00 1.0 T 4 -160.3535961 0.865329E-05 0.558E-02 2.00 1.0 T 5 -160.3536085 -0.123937E-04 0.779E-03 2.00 1.4 T 6 -160.3536092 -0.767193E-06 0.218E-03 2.00 4.9 T 7 -160.3536093 -0.400127E-07 0.147E-03 2.00 7.2 T 8 -160.3536093 -0.134739E-07 0.882E-04 2.00 12.1 T 9 -160.3536093 -0.135610E-07 0.375E-04 2.00 28.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3674963 Eh change -0.2061011E-03 Eh gradient norm : 0.0095245 Eh/α predicted -0.2749904E-03 ( 33.42%) displ. norm : 0.6892841 α lambda -0.3647118E-03 maximum displ.: 0.3901559 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -160.3423782 -0.160342E+03 0.127E-01 2.02 0.0 T 2 -160.3423504 0.278344E-04 0.144E-01 2.01 1.0 T 3 -160.3424106 -0.601948E-04 0.607E-02 2.01 1.0 T 4 -160.3424052 0.539984E-05 0.507E-02 2.01 1.0 T 5 -160.3424164 -0.111753E-04 0.107E-02 2.01 1.0 T 6 -160.3424173 -0.878298E-06 0.342E-03 2.01 3.1 T 7 -160.3424173 -0.740642E-07 0.211E-03 2.01 5.0 T 8 -160.3424174 -0.367818E-07 0.105E-03 2.01 10.2 T 9 -160.3424174 -0.554743E-08 0.501E-04 2.01 21.3 T 10 -160.3424174 -0.180842E-08 0.227E-04 2.01 46.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.3677564 Eh change -0.2600827E-03 Eh gradient norm : 0.0076527 Eh/α predicted -0.2689964E-03 ( 3.43%) displ. norm : 0.4089509 α lambda -0.2466585E-03 maximum displ.: 0.2081944 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -160.3425872 -0.160343E+03 0.773E-02 2.01 0.0 T 2 -160.3425738 0.133690E-04 0.961E-02 2.01 1.0 T 3 -160.3426030 -0.291673E-04 0.333E-02 2.01 1.0 T 4 -160.3426004 0.257164E-05 0.296E-02 2.01 1.0 T 5 -160.3426043 -0.382750E-05 0.721E-03 2.01 1.5 T 6 -160.3426046 -0.347971E-06 0.252E-03 2.01 4.2 T 7 -160.3426046 -0.252763E-07 0.153E-03 2.01 7.0 T 8 -160.3426047 -0.199869E-07 0.535E-04 2.01 19.9 T 9 -160.3426047 -0.129594E-08 0.294E-04 2.01 36.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -158.3679424 Eh change -0.1860471E-03 Eh gradient norm : 0.0085743 Eh/α predicted -0.1439568E-03 ( -22.62%) displ. norm : 0.4884662 α lambda -0.3109061E-03 maximum displ.: 0.2446383 α in ANC's #1, #4, #2, ... * RMSD in coord.: 0.8663409 α energy gain -0.3065547E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9810894217411197E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010138 0.010229 0.010310 0.010327 0.010356 0.010482 0.010643 0.010939 0.011027 0.011222 0.011555 Highest eigenvalues 2.169274 2.175729 2.186780 2.288492 2.318824 2.355835 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -160.3456200 -0.160346E+03 0.869E-02 2.02 0.0 T 2 -160.3455997 0.202685E-04 0.105E-01 2.02 1.0 T 3 -160.3456381 -0.383614E-04 0.412E-02 2.02 1.0 T 4 -160.3456354 0.266820E-05 0.355E-02 2.02 1.0 T 5 -160.3456404 -0.503426E-05 0.712E-03 2.02 1.5 T 6 -160.3456407 -0.281905E-06 0.212E-03 2.02 5.0 T 7 -160.3456408 -0.309908E-07 0.136E-03 2.02 7.8 T 8 -160.3456408 -0.829883E-08 0.541E-04 2.02 19.7 T 9 -160.3456408 -0.339350E-08 0.258E-04 2.02 41.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -158.3681919 Eh change -0.2495013E-03 Eh gradient norm : 0.0069049 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0649655 α lambda -0.1181038E-03 maximum displ.: 0.0349531 α in ANC's #1, #18, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -160.3495240 -0.160350E+03 0.169E-02 2.02 0.0 T 2 -160.3495251 -0.111879E-05 0.139E-02 2.02 1.0 T 3 -160.3495256 -0.538708E-06 0.101E-02 2.02 1.1 T 4 -160.3495257 -0.498702E-07 0.646E-03 2.02 1.7 T 5 -160.3495259 -0.163371E-06 0.161E-03 2.02 6.6 T 6 -160.3495259 -0.204959E-07 0.758E-04 2.02 14.1 T 7 -160.3495259 -0.455483E-08 0.371E-04 2.02 28.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3682772 Eh change -0.8530441E-04 Eh gradient norm : 0.0024208 Eh/α predicted -0.6469344E-04 ( -24.16%) displ. norm : 0.1589409 α lambda -0.1793349E-03 maximum displ.: 0.0807093 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -160.3552504 -0.160355E+03 0.455E-02 2.01 0.0 T 2 -160.3552505 -0.110391E-06 0.498E-02 2.01 1.0 T 3 -160.3552613 -0.107949E-04 0.191E-02 2.01 1.0 T 4 -160.3552609 0.327038E-06 0.179E-02 2.01 1.0 T 5 -160.3552620 -0.102330E-05 0.332E-03 2.01 3.2 T 6 -160.3552622 -0.200809E-06 0.215E-03 2.01 5.0 T 7 -160.3552622 -0.112989E-07 0.661E-04 2.01 16.1 T 8 -160.3552622 -0.586797E-08 0.373E-04 2.01 28.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -158.3682634 Eh change 0.1383724E-04 Eh gradient norm : 0.0076558 Eh/α predicted -0.9193660E-04 (-764.41%) displ. norm : 0.0635121 α lambda -0.1965877E-03 maximum displ.: 0.0297362 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -160.3536107 -0.160354E+03 0.306E-02 2.02 0.0 T 2 -160.3536093 0.137226E-05 0.351E-02 2.02 1.0 T 3 -160.3536146 -0.526653E-05 0.998E-03 2.02 1.1 T 4 -160.3536144 0.178277E-06 0.107E-02 2.02 1.0 T 5 -160.3536148 -0.428672E-06 0.190E-03 2.02 5.6 T 6 -160.3536149 -0.445300E-07 0.968E-04 2.02 11.0 T 7 -160.3536149 -0.131604E-08 0.330E-04 2.02 32.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3683875 Eh change -0.1240904E-03 Eh gradient norm : 0.0040133 Eh/α predicted -0.9869187E-04 ( -20.47%) displ. norm : 0.1124401 α lambda -0.8204029E-04 maximum displ.: 0.0648194 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -160.3520102 -0.160352E+03 0.181E-02 2.02 0.0 T 2 -160.3520100 0.249168E-06 0.175E-02 2.02 1.0 T 3 -160.3520110 -0.101730E-05 0.907E-03 2.02 1.2 T 4 -160.3520109 0.707728E-07 0.793E-03 2.02 1.3 T 5 -160.3520112 -0.253470E-06 0.129E-03 2.02 8.3 T 6 -160.3520112 -0.148757E-07 0.612E-04 2.02 17.4 T 7 -160.3520112 -0.143712E-08 0.229E-04 2.02 46.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3684565 Eh change -0.6895492E-04 Eh gradient norm : 0.0024412 Eh/α predicted -0.4154021E-04 ( -39.76%) displ. norm : 0.3078153 α lambda -0.1668284E-03 maximum displ.: 0.1700235 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -160.3491567 -0.160349E+03 0.412E-02 2.02 0.0 T 2 -160.3491561 0.669090E-06 0.343E-02 2.02 1.0 T 3 -160.3491578 -0.174027E-05 0.266E-02 2.02 1.0 T 4 -160.3491590 -0.122361E-05 0.151E-02 2.02 1.0 T 5 -160.3491600 -0.938213E-06 0.333E-03 2.02 3.2 T 6 -160.3491600 -0.683548E-07 0.142E-03 2.02 7.5 T 7 -160.3491600 -0.472659E-08 0.605E-04 2.02 17.6 T 8 -160.3491600 -0.175444E-08 0.354E-04 2.02 30.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -158.3685885 Eh change -0.1320041E-03 Eh gradient norm : 0.0030966 Eh/α predicted -0.9131912E-04 ( -30.82%) displ. norm : 0.3800924 α lambda -0.1582578E-03 maximum displ.: 0.2137422 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -160.3472867 -0.160347E+03 0.475E-02 2.03 0.0 T 2 -160.3472859 0.815224E-06 0.377E-02 2.03 1.0 T 3 -160.3472858 0.951535E-07 0.353E-02 2.03 1.0 T 4 -160.3472892 -0.340438E-05 0.132E-02 2.03 1.0 T 5 -160.3472902 -0.985272E-06 0.443E-03 2.03 2.4 T 6 -160.3472903 -0.904010E-07 0.147E-03 2.03 7.3 T 7 -160.3472903 -0.629385E-08 0.661E-04 2.03 16.1 T 8 -160.3472903 -0.985352E-09 0.307E-04 2.03 34.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -158.3687167 Eh change -0.1282242E-03 Eh gradient norm : 0.0046607 Eh/α predicted -0.9056521E-04 ( -29.37%) displ. norm : 0.3837155 α lambda -0.1585327E-03 maximum displ.: 0.2237540 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -160.3472756 -0.160347E+03 0.472E-02 2.03 0.0 T 2 -160.3472731 0.255668E-05 0.425E-02 2.03 1.0 T 3 -160.3472762 -0.312088E-05 0.318E-02 2.03 1.0 T 4 -160.3472781 -0.196107E-05 0.144E-02 2.03 1.0 T 5 -160.3472792 -0.101710E-05 0.448E-03 2.03 2.4 T 6 -160.3472793 -0.108189E-06 0.117E-03 2.03 9.1 T 7 -160.3472793 -0.581750E-08 0.704E-04 2.03 15.1 T 8 -160.3472793 -0.136748E-08 0.383E-04 2.03 27.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3688525 Eh change -0.1358601E-03 Eh gradient norm : 0.0046960 Eh/α predicted -0.9093880E-04 ( -33.06%) displ. norm : 0.4547570 α lambda -0.2109284E-03 maximum displ.: 0.2733409 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -160.3490328 -0.160349E+03 0.591E-02 2.03 0.0 T 2 -160.3490236 0.920425E-05 0.649E-02 2.03 1.0 T 3 -160.3490375 -0.139565E-04 0.327E-02 2.03 1.0 T 4 -160.3490377 -0.151162E-06 0.225E-02 2.03 1.0 T 5 -160.3490396 -0.196271E-05 0.508E-03 2.03 2.1 T 6 -160.3490398 -0.179634E-06 0.131E-03 2.03 8.1 T 7 -160.3490398 -0.636734E-08 0.952E-04 2.03 11.2 T 8 -160.3490398 -0.432803E-08 0.347E-04 2.03 30.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3690338 Eh change -0.1812801E-03 Eh gradient norm : 0.0036279 Eh/α predicted -0.1272783E-03 ( -29.79%) displ. norm : 0.5437067 α lambda -0.2581615E-03 maximum displ.: 0.3322889 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -160.3511447 -0.160351E+03 0.770E-02 2.03 0.0 T 2 -160.3511211 0.235975E-04 0.957E-02 2.03 1.0 T 3 -160.3511561 -0.349896E-04 0.379E-02 2.03 1.0 T 4 -160.3511545 0.156297E-05 0.322E-02 2.03 1.0 T 5 -160.3511582 -0.371394E-05 0.608E-03 2.03 1.8 T 6 -160.3511585 -0.298838E-06 0.155E-03 2.03 6.9 T 7 -160.3511585 -0.633074E-08 0.125E-03 2.03 8.5 T 8 -160.3511585 -0.834424E-08 0.406E-04 2.03 26.3 T 9 -160.3511585 -0.143422E-08 0.161E-04 2.03 66.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3692592 Eh change -0.2254035E-03 Eh gradient norm : 0.0034348 Eh/α predicted -0.1672436E-03 ( -25.80%) displ. norm : 0.6106245 α lambda -0.3036453E-03 maximum displ.: 0.3760821 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -160.3528618 -0.160353E+03 0.953E-02 2.03 0.0 T 2 -160.3528211 0.407697E-04 0.126E-01 2.03 1.0 T 3 -160.3528814 -0.603106E-04 0.436E-02 2.03 1.0 T 4 -160.3528780 0.343404E-05 0.409E-02 2.03 1.0 T 5 -160.3528838 -0.587048E-05 0.710E-03 2.03 1.5 T 6 -160.3528843 -0.449977E-06 0.175E-03 2.03 6.1 T 7 -160.3528843 -0.768065E-08 0.156E-03 2.03 6.8 T 8 -160.3528843 -0.127096E-07 0.491E-04 2.03 21.7 T 9 -160.3528843 -0.138536E-08 0.221E-04 2.03 48.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3695249 Eh change -0.2656367E-03 Eh gradient norm : 0.0043226 Eh/α predicted -0.2084375E-03 ( -21.53%) displ. norm : 0.6621595 α lambda -0.3433206E-03 maximum displ.: 0.4071808 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -160.3536612 -0.160354E+03 0.111E-01 2.03 0.0 T 2 -160.3536101 0.510787E-04 0.146E-01 2.03 1.0 T 3 -160.3536861 -0.760751E-04 0.494E-02 2.03 1.0 T 4 -160.3536811 0.504488E-05 0.476E-02 2.03 1.0 T 5 -160.3536892 -0.812806E-05 0.749E-03 2.03 1.4 T 6 -160.3536898 -0.540815E-06 0.192E-03 2.03 5.5 T 7 -160.3536898 -0.125759E-07 0.177E-03 2.03 6.0 T 8 -160.3536898 -0.154297E-07 0.616E-04 2.03 17.3 T 9 -160.3536898 -0.152289E-08 0.304E-04 2.03 35.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3698252 Eh change -0.3003656E-03 Eh gradient norm : 0.0049890 Eh/α predicted -0.2469315E-03 ( -17.79%) displ. norm : 0.6670186 α lambda -0.3753233E-03 maximum displ.: 0.4051572 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -160.3549848 -0.160355E+03 0.118E-01 2.03 0.0 T 2 -160.3549374 0.473949E-04 0.152E-01 2.03 1.0 T 3 -160.3550099 -0.725066E-04 0.523E-02 2.03 1.0 T 4 -160.3550039 0.602018E-05 0.494E-02 2.03 1.0 T 5 -160.3550134 -0.947997E-05 0.723E-03 2.03 1.5 T 6 -160.3550139 -0.531119E-06 0.199E-03 2.03 5.4 T 7 -160.3550139 -0.223967E-07 0.181E-03 2.03 5.9 T 8 -160.3550139 -0.149098E-07 0.730E-04 2.03 14.6 T 9 -160.3550139 -0.157516E-08 0.336E-04 2.03 31.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3701455 Eh change -0.3202444E-03 Eh gradient norm : 0.0053535 Eh/α predicted -0.2711644E-03 ( -15.33%) displ. norm : 0.7169149 α lambda -0.3945158E-03 maximum displ.: 0.4334998 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -160.3507950 -0.160351E+03 0.117E-01 2.03 0.0 T 2 -160.3507644 0.306138E-04 0.133E-01 2.02 1.0 T 3 -160.3508128 -0.483516E-04 0.584E-02 2.03 1.0 T 4 -160.3508099 0.282992E-05 0.457E-02 2.03 1.0 T 5 -160.3508182 -0.829081E-05 0.767E-03 2.03 1.4 T 6 -160.3508187 -0.496604E-06 0.226E-03 2.03 4.7 T 7 -160.3508188 -0.212342E-07 0.159E-03 2.03 6.7 T 8 -160.3508188 -0.120946E-07 0.852E-04 2.03 12.5 T 9 -160.3508188 -0.280338E-08 0.404E-04 2.03 26.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3704655 Eh change -0.3200707E-03 Eh gradient norm : 0.0069667 Eh/α predicted -0.2986547E-03 ( -6.69%) displ. norm : 0.6516331 α lambda -0.6871306E-03 maximum displ.: 0.2832643 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -160.3597505 -0.160360E+03 0.115E-01 2.03 0.0 T 2 -160.3597442 0.636765E-05 0.114E-01 2.03 1.0 T 3 -160.3597679 -0.237245E-04 0.597E-02 2.03 1.0 T 4 -160.3597664 0.154369E-05 0.309E-02 2.03 1.0 T 5 -160.3597730 -0.661966E-05 0.711E-03 2.03 1.5 T 6 -160.3597734 -0.462386E-06 0.258E-03 2.03 4.1 T 7 -160.3597735 -0.328269E-07 0.145E-03 2.03 7.4 T 8 -160.3597735 -0.139084E-08 0.132E-03 2.03 8.1 T 9 -160.3597735 -0.529099E-08 0.395E-04 2.03 27.0 T 10 -160.3597735 -0.189243E-08 0.156E-04 2.03 68.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -158.3708077 Eh change -0.3422056E-03 Eh gradient norm : 0.0101839 Eh/α predicted -0.4894635E-03 ( 43.03%) displ. norm : 0.6127934 α lambda -0.5740646E-03 maximum displ.: 0.3548282 α in ANC's #1, #2, #20, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -160.3519826 -0.160352E+03 0.905E-02 2.03 0.0 T 2 -160.3519807 0.185411E-05 0.747E-02 2.03 1.0 T 3 -160.3519838 -0.311203E-05 0.654E-02 2.03 1.0 T 4 -160.3519945 -0.107083E-04 0.247E-02 2.03 1.0 T 5 -160.3519979 -0.338402E-05 0.790E-03 2.03 1.3 T 6 -160.3519982 -0.312682E-06 0.229E-03 2.03 4.7 T 7 -160.3519983 -0.321346E-07 0.112E-03 2.03 9.6 T 8 -160.3519983 0.279272E-09 0.839E-04 2.03 12.7 T 9 -160.3519983 -0.829559E-08 0.370E-04 2.03 28.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.3711712 Eh change -0.3634409E-03 Eh gradient norm : 0.0106156 Eh/α predicted -0.3948226E-03 ( 8.63%) displ. norm : 0.2675315 α lambda -0.5624517E-03 maximum displ.: 0.1370146 α in ANC's #18, #1, #36, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -160.3490052 -0.160349E+03 0.683E-02 2.02 0.0 T 2 -160.3489934 0.118761E-04 0.832E-02 2.02 1.0 T 3 -160.3490201 -0.267681E-04 0.307E-02 2.02 1.0 T 4 -160.3490176 0.255990E-05 0.231E-02 2.02 1.0 T 5 -160.3490214 -0.384396E-05 0.532E-03 2.02 2.0 T 6 -160.3490218 -0.411485E-06 0.151E-03 2.02 7.1 T 7 -160.3490219 -0.415821E-07 0.108E-03 2.02 9.8 T 8 -160.3490219 -0.354669E-08 0.747E-04 2.02 14.3 T 9 -160.3490219 -0.265160E-08 0.256E-04 2.02 41.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3715372 Eh change -0.3660306E-03 Eh gradient norm : 0.0105412 Eh/α predicted -0.3013569E-03 ( -17.67%) displ. norm : 0.4105088 α lambda -0.4748828E-03 maximum displ.: 0.1661542 α in ANC's #1, #18, #20, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -160.3494080 -0.160349E+03 0.677E-02 2.01 0.0 T 2 -160.3494062 0.177830E-05 0.548E-02 2.02 1.0 T 3 -160.3494104 -0.414871E-05 0.449E-02 2.02 1.0 T 4 -160.3494142 -0.384872E-05 0.190E-02 2.02 1.0 T 5 -160.3494168 -0.261254E-05 0.520E-03 2.02 2.0 T 6 -160.3494171 -0.266593E-06 0.175E-03 2.02 6.1 T 7 -160.3494171 -0.510514E-08 0.809E-04 2.02 13.2 T 8 -160.3494171 -0.693203E-08 0.391E-04 2.02 27.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3719013 Eh change -0.3640889E-03 Eh gradient norm : 0.0086604 Eh/α predicted -0.2774560E-03 ( -23.79%) displ. norm : 0.4024240 α lambda -0.4779174E-03 maximum displ.: 0.1478386 α in ANC's #1, #18, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -160.3535208 -0.160354E+03 0.762E-02 2.01 0.0 T 2 -160.3535162 0.461411E-05 0.668E-02 2.02 1.0 T 3 -160.3535268 -0.106605E-04 0.470E-02 2.02 1.0 T 4 -160.3535302 -0.333116E-05 0.293E-02 2.02 1.0 T 5 -160.3535336 -0.344312E-05 0.602E-03 2.02 1.8 T 6 -160.3535339 -0.323236E-06 0.214E-03 2.02 5.0 T 7 -160.3535340 -0.127383E-07 0.881E-04 2.02 12.1 T 8 -160.3535340 -0.587849E-08 0.439E-04 2.02 24.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -158.3721907 Eh change -0.2894228E-03 Eh gradient norm : 0.0058981 Eh/α predicted -0.2776613E-03 ( -4.06%) displ. norm : 0.5904089 α lambda -0.3961311E-03 maximum displ.: 0.3389744 α in ANC's #1, #20, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -160.3499486 -0.160350E+03 0.824E-02 2.01 0.0 T 2 -160.3499520 -0.346653E-05 0.537E-02 2.01 1.0 T 3 -160.3499431 0.894373E-05 0.572E-02 2.01 1.0 T 4 -160.3499542 -0.110521E-04 0.212E-02 2.02 1.0 T 5 -160.3499570 -0.286964E-05 0.361E-03 2.02 3.0 T 6 -160.3499571 -0.121085E-06 0.235E-03 2.01 4.5 T 7 -160.3499572 -0.134716E-07 0.107E-03 2.01 9.9 T 8 -160.3499572 -0.700922E-08 0.655E-04 2.01 16.3 T 9 -160.3499572 -0.122208E-08 0.361E-04 2.01 29.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -158.3723488 Eh change -0.1581149E-03 Eh gradient norm : 0.0081679 Eh/α predicted -0.2671090E-03 ( 68.93%) displ. norm : 0.0913098 α lambda -0.2129771E-03 maximum displ.: 0.0426813 α in ANC's #11, #1, #13, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -160.3553488 -0.160355E+03 0.253E-02 2.02 0.0 T 2 -160.3553505 -0.171968E-05 0.184E-02 2.02 1.0 T 3 -160.3553505 0.503798E-07 0.169E-02 2.02 1.0 T 4 -160.3553511 -0.653440E-06 0.528E-03 2.02 2.0 T 5 -160.3553513 -0.209561E-06 0.252E-03 2.02 4.2 T 6 -160.3553513 -0.199826E-07 0.111E-03 2.02 9.6 T 7 -160.3553513 -0.925306E-08 0.386E-04 2.02 27.6 T 8 -160.3553513 0.469839E-09 0.260E-04 2.02 41.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.3724850 Eh change -0.1361773E-03 Eh gradient norm : 0.0045107 Eh/α predicted -0.1073802E-03 ( -21.15%) displ. norm : 0.3063654 α lambda -0.1767220E-03 maximum displ.: 0.2082717 α in ANC's #1, #2, #20, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -160.3542862 -0.160354E+03 0.422E-02 2.02 0.0 T 2 -160.3542881 -0.195504E-05 0.299E-02 2.02 1.0 T 3 -160.3542872 0.900807E-06 0.307E-02 2.02 1.0 T 4 -160.3542891 -0.191555E-05 0.894E-03 2.02 1.2 T 5 -160.3542898 -0.648773E-06 0.285E-03 2.02 3.7 T 6 -160.3542898 -0.458948E-07 0.132E-03 2.02 8.1 T 7 -160.3542898 -0.701527E-08 0.560E-04 2.02 19.0 T 8 -160.3542898 -0.287429E-09 0.374E-04 2.02 28.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -158.3725235 Eh change -0.3844825E-04 Eh gradient norm : 0.0076327 Eh/α predicted -0.9665576E-04 ( 151.39%) displ. norm : 0.1436973 α lambda -0.1928216E-03 maximum displ.: 0.0654080 α in ANC's #11, #1, #16, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -160.3572464 -0.160357E+03 0.323E-02 2.01 0.0 T 2 -160.3572469 -0.471506E-06 0.286E-02 2.02 1.0 T 3 -160.3572480 -0.110912E-05 0.211E-02 2.02 1.0 T 4 -160.3572487 -0.691201E-06 0.820E-03 2.02 1.3 T 5 -160.3572491 -0.464238E-06 0.281E-03 2.02 3.8 T 6 -160.3572492 -0.359504E-07 0.827E-04 2.02 12.9 T 7 -160.3572492 -0.803152E-08 0.570E-04 2.02 18.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3726066 Eh change -0.8310321E-04 Eh gradient norm : 0.0050306 Eh/α predicted -0.9840637E-04 ( 18.41%) displ. norm : 0.1241888 α lambda -0.9520406E-04 maximum displ.: 0.0790279 α in ANC's #1, #20, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -160.3561352 -0.160356E+03 0.192E-02 2.01 0.0 T 2 -160.3561361 -0.875131E-06 0.166E-02 2.01 1.0 T 3 -160.3561367 -0.550044E-06 0.134E-02 2.01 1.0 T 4 -160.3561366 0.510978E-07 0.461E-03 2.01 2.3 T 5 -160.3561370 -0.383690E-06 0.294E-03 2.01 3.6 T 6 -160.3561370 -0.296643E-07 0.599E-04 2.01 17.8 T 7 -160.3561370 -0.102738E-07 0.291E-04 2.01 36.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3726557 Eh change -0.4917380E-04 Eh gradient norm : 0.0039174 Eh/α predicted -0.4833880E-04 ( -1.70%) displ. norm : 0.1028339 α lambda -0.5646884E-04 maximum displ.: 0.0595021 α in ANC's #1, #11, #3, ... * RMSD in coord.: 0.7883833 α energy gain -0.4713309E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0007631907506864E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010116 0.010222 0.010280 0.010306 0.010358 0.010428 0.010556 0.010880 0.011031 0.011200 0.011582 Highest eigenvalues 2.170276 2.176228 2.185465 2.289491 2.317438 2.359469 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -160.3553125 -0.160355E+03 0.174E-02 2.01 0.0 T 2 -160.3553127 -0.155760E-06 0.166E-02 2.01 1.0 T 3 -160.3553133 -0.663205E-06 0.108E-02 2.01 1.0 T 4 -160.3553132 0.146015E-06 0.509E-03 2.01 2.1 T 5 -160.3553135 -0.329040E-06 0.111E-03 2.01 9.6 T 6 -160.3553135 -0.118928E-07 0.673E-04 2.01 15.8 T 7 -160.3553135 -0.329865E-08 0.255E-04 2.01 41.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3727006 Eh change -0.4484476E-04 Eh gradient norm : 0.0021639 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0370302 α lambda -0.2717605E-04 maximum displ.: 0.0176597 α in ANC's #2, #11, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -160.3551728 -0.160355E+03 0.805E-03 2.01 0.0 T 2 -160.3551729 -0.575804E-07 0.627E-03 2.01 1.7 T 3 -160.3551729 -0.240044E-07 0.554E-03 2.01 1.9 T 4 -160.3551729 -0.243772E-07 0.217E-03 2.01 4.9 T 5 -160.3551729 -0.330183E-07 0.550E-04 2.01 19.4 T 6 -160.3551730 -0.252032E-08 0.289E-04 2.01 36.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.3727222 Eh change -0.2159280E-04 Eh gradient norm : 0.0009111 Eh/α predicted -0.1364323E-04 ( -36.82%) displ. norm : 0.1616142 α lambda -0.4833292E-04 maximum displ.: 0.0755563 α in ANC's #2, #11, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -160.3548094 -0.160355E+03 0.312E-02 2.01 0.0 T 2 -160.3548097 -0.286176E-06 0.251E-02 2.01 1.0 T 3 -160.3548102 -0.567952E-06 0.206E-02 2.01 1.0 T 4 -160.3548105 -0.277970E-06 0.107E-02 2.01 1.0 T 5 -160.3548111 -0.580390E-06 0.205E-03 2.01 5.2 T 6 -160.3548111 -0.414051E-07 0.959E-04 2.01 11.1 T 7 -160.3548111 -0.307375E-08 0.345E-04 2.01 30.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3727579 Eh change -0.3575104E-04 Eh gradient norm : 0.0029253 Eh/α predicted -0.2444778E-04 ( -31.62%) displ. norm : 0.0690415 α lambda -0.2626036E-04 maximum displ.: 0.0344979 α in ANC's #2, #11, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -160.3549768 -0.160355E+03 0.154E-02 2.01 0.0 T 2 -160.3549766 0.168885E-06 0.155E-02 2.01 1.0 T 3 -160.3549772 -0.631985E-06 0.763E-03 2.01 1.4 T 4 -160.3549772 0.695388E-07 0.661E-03 2.01 1.6 T 5 -160.3549773 -0.174016E-06 0.135E-03 2.01 7.9 T 6 -160.3549774 -0.108737E-07 0.486E-04 2.01 21.9 T 7 -160.3549774 -0.421949E-09 0.184E-04 2.01 57.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3727687 Eh change -0.1072718E-04 Eh gradient norm : 0.0026366 Eh/α predicted -0.1319491E-04 ( 23.00%) displ. norm : 0.1130022 α lambda -0.4881168E-04 maximum displ.: 0.0533092 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -160.3555054 -0.160356E+03 0.217E-02 2.01 0.0 T 2 -160.3555054 -0.463857E-07 0.194E-02 2.01 1.0 T 3 -160.3555063 -0.895543E-06 0.128E-02 2.01 1.0 T 4 -160.3555062 0.115422E-06 0.941E-03 2.01 1.1 T 5 -160.3555067 -0.466137E-06 0.172E-03 2.01 6.2 T 6 -160.3555067 -0.319387E-07 0.653E-04 2.01 16.3 T 7 -160.3555067 -0.208360E-08 0.271E-04 2.01 39.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -158.3728006 Eh change -0.3194379E-04 Eh gradient norm : 0.0013947 Eh/α predicted -0.2472058E-04 ( -22.61%) displ. norm : 0.1873321 α lambda -0.2970180E-04 maximum displ.: 0.0943304 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -160.3558262 -0.160356E+03 0.317E-02 2.01 0.0 T 2 -160.3558262 0.509477E-07 0.267E-02 2.01 1.0 T 3 -160.3558269 -0.745673E-06 0.213E-02 2.01 1.0 T 4 -160.3558271 -0.210895E-06 0.989E-03 2.01 1.1 T 5 -160.3558278 -0.712208E-06 0.210E-03 2.01 5.1 T 6 -160.3558279 -0.432655E-07 0.604E-04 2.01 17.6 T 7 -160.3558279 -0.352918E-08 0.354E-04 2.01 30.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3728267 Eh change -0.2612979E-04 Eh gradient norm : 0.0020229 Eh/α predicted -0.1508402E-04 ( -42.27%) displ. norm : 0.0944845 α lambda -0.1892195E-04 maximum displ.: 0.0499911 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -160.3558224 -0.160356E+03 0.148E-02 2.01 0.0 T 2 -160.3558224 0.258969E-07 0.114E-02 2.01 1.0 T 3 -160.3558222 0.103942E-06 0.117E-02 2.01 1.0 T 4 -160.3558225 -0.299002E-06 0.327E-03 2.01 3.3 T 5 -160.3558226 -0.987447E-07 0.867E-04 2.01 12.3 T 6 -160.3558227 -0.730336E-08 0.271E-04 2.01 39.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.3728431 Eh change -0.1638158E-04 Eh gradient norm : 0.0015094 Eh/α predicted -0.9546627E-05 ( -41.72%) displ. norm : 0.2747416 α lambda -0.3807228E-04 maximum displ.: 0.1442154 α in ANC's #2, #11, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -160.3555601 -0.160356E+03 0.439E-02 2.01 0.0 T 2 -160.3555599 0.122678E-06 0.316E-02 2.01 1.0 T 3 -160.3555567 0.323494E-05 0.384E-02 2.01 1.0 T 4 -160.3555615 -0.475929E-05 0.595E-03 2.01 1.8 T 5 -160.3555621 -0.665656E-06 0.259E-03 2.01 4.1 T 6 -160.3555622 -0.607892E-07 0.661E-04 2.01 16.1 T 7 -160.3555622 -0.169103E-08 0.457E-04 2.01 23.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.3728753 Eh change -0.3222158E-04 Eh gradient norm : 0.0015703 Eh/α predicted -0.1967646E-04 ( -38.93%) displ. norm : 0.1112220 α lambda -0.1089408E-04 maximum displ.: 0.0642324 α in ANC's #2, #7, #6, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -160.3555843 -0.160356E+03 0.180E-02 2.01 0.0 T 2 -160.3555842 0.173216E-06 0.140E-02 2.01 1.0 T 3 -160.3555839 0.266049E-06 0.147E-02 2.01 1.0 T 4 -160.3555845 -0.646467E-06 0.390E-03 2.01 2.7 T 5 -160.3555847 -0.132233E-06 0.819E-04 2.01 13.0 T 6 -160.3555847 -0.912212E-08 0.332E-04 2.01 32.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.3728880 Eh change -0.1267417E-04 Eh gradient norm : 0.0009958 Eh/α predicted -0.5479621E-05 ( -56.77%) displ. norm : 0.1385641 α lambda -0.1629947E-04 maximum displ.: 0.0809157 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -160.3559811 -0.160356E+03 0.234E-02 2.01 0.0 T 2 -160.3559808 0.332402E-06 0.197E-02 2.01 1.0 T 3 -160.3559811 -0.322135E-06 0.155E-02 2.01 1.0 T 4 -160.3559815 -0.417043E-06 0.744E-03 2.01 1.4 T 5 -160.3559818 -0.242211E-06 0.875E-04 2.01 12.2 T 6 -160.3559818 -0.163422E-07 0.394E-04 2.01 27.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729054 Eh change -0.1733897E-04 Eh gradient norm : 0.0007593 Eh/α predicted -0.8221808E-05 ( -52.58%) displ. norm : 0.1338607 α lambda -0.1217588E-04 maximum displ.: 0.0792066 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -160.3558165 -0.160356E+03 0.225E-02 2.01 0.0 T 2 -160.3558162 0.249445E-06 0.194E-02 2.01 1.0 T 3 -160.3558166 -0.379835E-06 0.144E-02 2.01 1.0 T 4 -160.3558168 -0.204498E-06 0.690E-03 2.01 1.5 T 5 -160.3558171 -0.233881E-06 0.889E-04 2.01 12.0 T 6 -160.3558171 -0.166349E-07 0.408E-04 2.01 26.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729188 Eh change -0.1344843E-04 Eh gradient norm : 0.0010494 Eh/α predicted -0.6136714E-05 ( -54.37%) displ. norm : 0.1301514 α lambda -0.1092056E-04 maximum displ.: 0.0791794 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -160.3557043 -0.160356E+03 0.207E-02 2.01 0.0 T 2 -160.3557041 0.237786E-06 0.187E-02 2.01 1.0 T 3 -160.3557045 -0.451072E-06 0.125E-02 2.01 1.0 T 4 -160.3557046 -0.668020E-07 0.620E-03 2.01 1.7 T 5 -160.3557048 -0.202519E-06 0.788E-04 2.01 13.5 T 6 -160.3557048 -0.134245E-07 0.383E-04 2.01 27.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729314 Eh change -0.1255050E-04 Eh gradient norm : 0.0008880 Eh/α predicted -0.5501913E-05 ( -56.16%) displ. norm : 0.1250795 α lambda -0.9553845E-05 maximum displ.: 0.0765030 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -160.3557905 -0.160356E+03 0.187E-02 2.01 0.0 T 2 -160.3557904 0.675099E-07 0.160E-02 2.01 1.0 T 3 -160.3557907 -0.230685E-06 0.117E-02 2.01 1.0 T 4 -160.3557907 -0.545254E-07 0.555E-03 2.01 1.9 T 5 -160.3557909 -0.172471E-06 0.846E-04 2.01 12.6 T 6 -160.3557909 -0.894809E-08 0.451E-04 2.01 23.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729422 Eh change -0.1082144E-04 Eh gradient norm : 0.0004950 Eh/α predicted -0.4813857E-05 ( -55.52%) displ. norm : 0.1105114 α lambda -0.7230117E-05 maximum displ.: 0.0684518 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -160.3558449 -0.160356E+03 0.152E-02 2.01 0.0 T 2 -160.3558449 0.222675E-07 0.124E-02 2.01 1.0 T 3 -160.3558450 -0.110351E-06 0.998E-03 2.01 1.1 T 4 -160.3558451 -0.685201E-07 0.535E-03 2.01 2.0 T 5 -160.3558452 -0.121637E-06 0.568E-04 2.01 18.8 T 6 -160.3558452 -0.278624E-08 0.432E-04 2.01 24.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729502 Eh change -0.8008790E-05 Eh gradient norm : 0.0005322 Eh/α predicted -0.3636759E-05 ( -54.59%) displ. norm : 0.0917897 α lambda -0.5548101E-05 maximum displ.: 0.0568881 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -160.3558521 -0.160356E+03 0.127E-02 2.01 0.0 T 2 -160.3558521 0.536377E-08 0.101E-02 2.01 1.1 T 3 -160.3558522 -0.101542E-06 0.793E-03 2.01 1.3 T 4 -160.3558522 -0.413953E-07 0.502E-03 2.01 2.1 T 5 -160.3558523 -0.961564E-07 0.456E-04 2.01 23.4 T 6 -160.3558523 -0.136640E-08 0.425E-04 2.01 25.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729564 Eh change -0.6239876E-05 Eh gradient norm : 0.0005932 Eh/α predicted -0.2788542E-05 ( -55.31%) displ. norm : 0.0811853 α lambda -0.4585957E-05 maximum displ.: 0.0493999 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -160.3559646 -0.160356E+03 0.111E-02 2.02 0.0 T 2 -160.3559646 0.604355E-07 0.971E-03 2.01 1.1 T 3 -160.3559647 -0.174944E-06 0.632E-03 2.02 1.7 T 4 -160.3559647 -0.106331E-08 0.459E-03 2.01 2.3 T 5 -160.3559648 -0.804279E-07 0.625E-04 2.01 17.1 T 6 -160.3559648 -0.169649E-08 0.323E-04 2.01 33.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729616 Eh change -0.5227787E-05 Eh gradient norm : 0.0004691 Eh/α predicted -0.2303932E-05 ( -55.93%) displ. norm : 0.0695584 α lambda -0.3689154E-05 maximum displ.: 0.0456085 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -160.3559597 -0.160356E+03 0.959E-03 2.01 0.0 T 2 -160.3559596 0.701064E-07 0.883E-03 2.01 1.2 T 3 -160.3559598 -0.168389E-06 0.515E-03 2.01 2.1 T 4 -160.3559598 0.140352E-07 0.424E-03 2.01 2.5 T 5 -160.3559598 -0.652016E-07 0.639E-04 2.01 16.7 T 6 -160.3559598 -0.157320E-08 0.243E-04 2.01 43.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.3729658 Eh change -0.4194854E-05 Eh gradient norm : 0.0003897 Eh/α predicted -0.1852572E-05 ( -55.84%) displ. norm : 0.0606609 α lambda -0.3081330E-05 maximum displ.: 0.0418210 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 83 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0388506 Eh -24.3791 kcal/mol total RMSD : 1.8086350 a0 0.9571 Å total power (kW/mol): -1.2289427 (step) -8.0295 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.704 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.497 sec ( 3.911%) ANC generation ... 0 min, 0.030 sec ( 0.240%) coordinate transformation ... 0 min, 0.005 sec ( 0.042%) single point calculation ... 0 min, 12.061 sec ( 94.944%) optimization log ... 0 min, 0.046 sec ( 0.360%) hessian update ... 0 min, 0.006 sec ( 0.044%) rational function ... 0 min, 0.033 sec ( 0.263%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -2.21514444165780 0.36661884043319 5.64010008261527 Mo -3.55633080095152 1.63413544988742 4.74057700963265 N -4.40623288527165 1.43823562637484 6.52814160825353 C -3.85650552857164 1.51314994615440 7.85104554697352 C -2.74817834873290 2.58437751511381 7.75486758253038 N -2.20680714136025 2.73280065620622 6.36970138130115 C -0.85368517751293 2.14500717514659 6.28619869124612 C -0.99646019025546 0.62159659060204 6.36123531902391 C -2.18546187227765 4.16316047880564 6.01103673082055 C -3.60778471166250 4.54644140812788 5.62660779725296 N -4.01415113972108 3.55668765813368 4.63185611462007 H -0.14230969573274 0.12663817072178 5.88544222216364 H -1.07353764965010 0.26030184433572 7.39462049936691 H -0.41898833426625 2.42025579952523 5.31964136105701 H -0.21146788290188 2.52921081483542 7.08573216079747 H -4.30276986323632 4.51213946316691 6.47429275639087 H -3.64988327009877 5.54868467123194 5.18685169554786 H -1.80248701597136 4.77525049203787 6.83389525631198 H -1.54455690806282 4.30144970460715 5.13343655697948 H -3.45291267896037 0.53295074920472 8.13937238449953 H -4.61110951191895 1.79956927649786 8.59151307107061 H -1.93678500689842 2.34387307222437 8.44533572366425 H -3.17600934437051 3.53959594298133 8.06316419911599 C -6.63476216546127 1.14599611882733 -0.92179664427897 C -6.10130662909854 1.12736913983914 0.46832128426025 O -5.52298118156061 2.06866407384202 0.98264602979541 C -6.31732633667614 -0.11408946165181 1.26848876564761 C -7.38049925513617 -0.99297554584005 1.05437809215711 C -7.56543652925208 -2.06958678713540 1.90110282220269 C -6.68509356720321 -2.27844698956616 2.95048047114394 F -6.90535746565760 -3.31408995446018 3.76838330579338 C -5.60095343495300 -1.42578692371642 3.18059630090586 C -4.63365350166825 -1.68038609544057 4.27247478195563 O -4.44990973677520 -2.76369621615759 4.78425169171276 N -3.89131161051977 -0.56292205260598 4.66401737316087 C -2.77498251031009 -0.76284833365263 5.35660105433405 C -5.44038766852259 -0.34519976213073 2.32073533475394 C -9.58057532347150 9.48412154794861 0.04948480003380 C -8.97400284176571 8.16449959105439 0.41347940462905 O -9.40942005837126 7.10493646638158 0.00432407848741 C -7.80054840714135 8.18537547736440 1.33050452150174 C -7.59295528792591 9.19075115786101 2.27462338876879 C -6.52353031263935 9.11406193513142 3.14783624015165 C -5.66486588838065 8.02961397288273 3.08109238638575 F -4.63475034665547 7.97368742097041 3.94682492815175 C -5.83109663838915 7.02282924984560 2.13427601489788 C -4.91412619972159 5.84593871382679 2.03769664088597 O -4.42111709828993 5.48097253918762 0.98742873831700 N -4.64678237936470 5.30447281130237 3.26112653633381 C -4.46604563824151 4.05034720727234 3.47328320652508 C -6.90322365821663 7.12233451204532 1.25989874762843 C -10.81931031937714 3.98869467742993 0.09371240698723 C -9.81768002861340 2.97142548222275 0.52682820637367 O -9.62952355582779 1.92721971196213 -0.06644562423059 C -9.02463371836311 3.28014012520410 1.75691229215423 C -8.85011092944598 4.57813987319386 2.23550165505097 C -8.08954580375672 4.80547868320252 3.36880395334749 C -7.48332298433460 3.73849996682526 4.00293582125509 F -6.77686709560754 3.97095763397843 5.13004189566362 C -7.63181980416376 2.42793756833290 3.54801428774520 C -7.07845412970652 1.28340688339337 4.31084791742028 O -7.68693933372568 0.25086658848713 4.48733731904168 N -5.82218503199002 1.50473560773466 4.88633788784747 C -5.65148376060473 1.31016910250495 6.17828094332332 C -8.43191917868347 2.21790992538280 2.43154533979591 H -7.71870701530527 1.26733695625326 -0.87004517927590 H -6.21951168035008 1.98866984618382 -1.46844464977651 H -6.42223283262280 0.21292757520874 -1.43553610638089 H -8.07992827668100 -0.81887986272739 0.25208495097930 H -8.39145444675091 -2.75049449846406 1.76908507633179 H -2.40084558079836 -1.75944178780064 5.61232655567615 H -4.60674648057306 0.33824424649689 2.45475176564787 H -10.14956529789958 9.86134392669817 0.89800866791999 H -8.80882603995206 10.20858348742777 -0.19567668814088 H -10.25941615339067 9.35729849543852 -0.79016496051870 H -8.27184816824180 10.02451376366753 2.34625253333603 H -6.34802943870236 9.88056083841612 3.88618801725574 H -4.74149211051263 3.29536358959795 2.71952749436726 H -7.04260099275318 6.35416358297839 0.51365137566441 H -11.40866461877894 3.59771699938985 -0.73155407410040 H -10.30845815278722 4.89436057969487 -0.23201925448228 H -11.46897536784244 4.25564665179950 0.92371057530821 H -9.29542858268749 5.41284597649302 1.71878873086898 H -7.96126945656332 5.79815286331824 3.76879345444112 H -6.48492774228037 1.12048517181273 6.86246840266956 H -8.59489616522275 1.20924664777881 2.08310609397907 N -2.56714285529514 1.64907471350376 3.32273309464114 H -1.90960479826866 1.59213724753961 2.54752477409297 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0529 N1-C8=1.4388 N1-C36=1.2921 Mo2-N1=2.0529 Mo2-N3=1.9890 Mo2-N6=2.3838 Mo2-N11=1.9793 Mo2-N35=2.2238 Mo2-C36=2.5953 Mo2-N63=2.2742 Mo2-C64=2.5616 Mo2-N87=1.7289 N3-Mo2=1.9890 N3-C4=1.4345 N3-C64=1.2998 C4-N3=1.4345 C4-C5=1.5444 C4-H20=1.0985 C4-H21=1.0953 C5-C4=1.5444 C5-N6=1.4946 C5-H22=1.0922 C5-H23=1.0911 N6-Mo2=2.3838 N6-C5=1.4946 N6-C7=1.4776 N6-C9=1.4748 C7-N6=1.4776 C7-C8=1.5319 C7-H14=1.0950 C7-H15=1.0951 C8-N1=1.4388 C8-C7=1.5319 C8-H12=1.0959 C8-H13=1.0974 C9-N6=1.4748 C9-C10=1.5224 C9-H18=1.0947 C9-H19=1.0955 C10-C9=1.5224 C10-N11=1.4609 C10-H16=1.0967 C10-H17=1.0953 N11-Mo2=1.9793 N11-C10=1.4609 N11-C50=1.3380 H12-C8=1.0959 H13-C8=1.0974 H14-C7=1.0950 H15-C7=1.0951 H16-C10=1.0967 H17-C10=1.0953 H18-C9=1.0947 H19-C9=1.0955 H20-C4=1.0985 H21-C4=1.0953 H22-C5=1.0922 H23-C5=1.0911 C24-C25=1.4891 C24-H66=1.0919 C24-H67=1.0869 C24-H68=1.0861 C25-C24=1.4891 C25-O26=1.2186 C25-C27=1.4927 O26-C25=1.2186 C27-C25=1.4927 C27-C28=1.3959 C27-C37=1.3891 C28-C27=1.3959 C28-C29=1.3821 C28-H69=1.0785 C29-C28=1.3821 C29-C30=1.3856 C29-H70=1.0786 C30-C29=1.3856 C30-F31=1.3379 C30-C32=1.3983 F31-C30=1.3379 C32-C30=1.3983 C32-C33=1.4808 C32-C37=1.3903 C33-C32=1.4808 C33-O34=1.2121 C33-N35=1.3975 O34-C33=1.2121 N35-Mo2=2.2238 N35-C33=1.3975 N35-C36=1.3288 C36-N1=1.2921 C36-Mo2=2.5953 C36-N35=1.3288 C36-H71=1.0948 C37-C27=1.3891 C37-C32=1.3903 C37-H72=1.0863 C38-C39=1.4973 C38-H73=1.0891 C38-H74=1.0865 C38-H75=1.0872 C39-C38=1.4973 C39-O40=1.2164 C39-C41=1.4894 O40-C39=1.2164 C41-C39=1.4894 C41-C42=1.3947 C41-C51=1.3929 C42-C41=1.3947 C42-C43=1.3828 C42-H76=1.0776 C43-C42=1.3828 C43-C44=1.3848 C43-H77=1.0786 C44-C43=1.3848 C44-F45=1.3468 C44-C46=1.3920 F45-C44=1.3468 C46-C44=1.3920 C46-C47=1.4951 C46-C51=1.3870 C47-C46=1.4951 C47-O48=1.2163 C47-N49=1.3643 O48-C47=1.2163 N49-C47=1.3643 N49-C50=1.2847 C50-N11=1.3380 C50-N49=1.2847 C50-H78=1.1018 C51-C41=1.3929 C51-C46=1.3870 C51-H79=1.0800 C52-C53=1.4919 C52-H80=1.0869 C52-H81=1.0896 C52-H82=1.0873 C53-C52=1.4919 C53-O54=1.2156 C53-C55=1.4958 O54-C53=1.2156 C55-C53=1.4958 C55-C56=1.3944 C55-C65=1.3910 C56-C55=1.3944 C56-C57=1.3837 C56-H83=1.0780 C57-C56=1.3837 C57-C58=1.3813 C57-H84=1.0779 C58-C57=1.3813 C58-F59=1.3504 C58-C60=1.3952 F59-C58=1.3504 C60-C58=1.3952 C60-C61=1.4826 C60-C65=1.3895 C61-C60=1.4826 C61-O62=1.2114 C61-N63=1.3994 O62-C61=1.2114 N63-Mo2=2.2742 N63-C61=1.3994 N63-C64=1.3176 C64-Mo2=2.5616 C64-N3=1.2998 C64-N63=1.3176 C64-H85=1.0949 C65-C55=1.3910 C65-C60=1.3895 C65-H86=1.0795 H66-C24=1.0919 H67-C24=1.0869 H68-C24=1.0861 H69-C28=1.0785 H70-C29=1.0786 H71-C36=1.0948 H72-C37=1.0863 H73-C38=1.0891 H74-C38=1.0865 H75-C38=1.0872 H76-C42=1.0776 H77-C43=1.0786 H78-C50=1.1018 H79-C51=1.0800 H80-C52=1.0869 H81-C52=1.0896 H82-C52=1.0873 H83-C56=1.0780 H84-C57=1.0779 H85-C64=1.0949 H86-C65=1.0795 N87-Mo2=1.7289 N87-H88=1.0181 H88-N87=1.0181 C H Rav=1.0891 sigma=0.0071 Rmin=1.0776 Rmax=1.1018 33 C C Rav=1.4341 sigma=0.0562 Rmin=1.3813 Rmax=1.5444 30 N H Rav=1.0181 sigma=0.0000 Rmin=1.0181 Rmax=1.0181 1 N C Rav=1.3869 sigma=0.0713 Rmin=1.2847 Rmax=1.4946 15 O C Rav=1.2151 sigma=0.0025 Rmin=1.2114 Rmax=1.2186 6 F C Rav=1.3450 sigma=0.0052 Rmin=1.3379 Rmax=1.3504 3 Mo C Rav=2.5784 sigma=0.0169 Rmin=2.5616 Rmax=2.5953 2 Mo N Rav=2.0903 sigma=0.2044 Rmin=1.7289 Rmax=2.3838 7 selected bond angles (degree) -------------------- C8-N1-Mo2=131.57 C36-N1-Mo2= 99.24 C36-N1-C8=129.19 N3-Mo2-N1= 79.90 N6-Mo2-N1= 67.37 N6-Mo2-N3= 70.92 N11-Mo2-N1=140.80 N11-Mo2-N3= 92.65 N11-Mo2-N6= 73.79 N35-Mo2-N1= 60.23 N35-Mo2-N3= 82.49 N35-Mo2-N6=124.34 N35-Mo2-N11=157.36 C36-Mo2-N1= 29.43 C36-Mo2-N3= 79.88 C36-Mo2-N6= 95.34 C36-Mo2-N11=168.46 C36-Mo2-N35= 30.80 N63-Mo2-N1=125.99 N63-Mo2-N3= 60.73 N63-Mo2-N6=123.13 N63-Mo2-N11= 80.12 N63-Mo2-N35= 78.22 N63-Mo2-C36=103.43 C64-Mo2-N1=102.14 C64-Mo2-N3= 29.96 C64-Mo2-N6= 97.92 C64-Mo2-N11= 87.96 C64-Mo2-N35= 76.77 C64-Mo2-C36= 89.78 C64-Mo2-N63= 30.90 N87-Mo2-N1= 89.48 N87-Mo2-N3=169.23 N87-Mo2-N6=103.45 N87-Mo2-N11= 94.53 N87-Mo2-N35= 93.81 N87-Mo2-C36= 91.74 N87-Mo2-N63=128.54 N87-Mo2-C64=158.34 C4-N3-Mo2=131.29 C64-N3-Mo2=100.20 C64-N3-C4=128.35 C5-C4-N3=104.70 H20-C4-N3=109.65 H20-C4-C5=111.81 H21-C4-N3=111.90 H21-C4-C5=110.80 H21-C4-H20=108.00 N6-C5-C4=112.74 H22-C5-C4=109.94 H22-C5-N6=109.80 H23-C5-C4=107.95 H23-C5-N6=108.48 H23-C5-H22=107.78 C5-N6-Mo2=112.49 C7-N6-Mo2=107.25 C7-N6-C5=110.16 C9-N6-Mo2=106.80 C9-N6-C5=109.08 C9-N6-C7=111.03 C8-C7-N6=107.91 H14-C7-N6=108.27 H14-C7-C8=109.28 H15-C7-N6=110.87 H15-C7-C8=111.58 H15-C7-H14=108.87 C7-C8-N1=103.33 H12-C8-N1=111.26 H12-C8-C7=110.81 H13-C8-N1=110.74 H13-C8-C7=112.34 H13-C8-H12=108.35 C10-C9-N6=106.98 H18-C9-N6=111.38 H18-C9-C10=112.08 H19-C9-N6=109.01 H19-C9-C10=108.21 H19-C9-H18=109.08 N11-C10-C9=105.14 H16-C10-C9=112.89 H16-C10-N11=109.20 H17-C10-C9=111.57 H17-C10-N11=109.62 H17-C10-H16=108.34 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=266.47 N3-Mo2-N1-C36= 87.29 N6-Mo2-N1-C8=339.88 N6-Mo2-N1-C36=160.71 N11-Mo2-N1-C8=348.18 N11-Mo2-N1-C36=169.00 N35-Mo2-N1-C8=179.40 N35-Mo2-N1-C36= 0.22 C36-Mo2-N1-C8=179.18 N63-Mo2-N1-C8=224.48 N63-Mo2-N1-C36= 45.30 C64-Mo2-N1-C8=246.27 C64-Mo2-N1-C36= 67.10 N87-Mo2-N1-C8= 84.70 N87-Mo2-N1-C36=265.53 C4-N3-Mo2-N1= 46.80 C4-N3-Mo2-N6=337.40 C4-N3-Mo2-N11=265.56 C4-N3-Mo2-N35=107.77 C4-N3-Mo2-C36= 76.70 C4-N3-Mo2-N63=188.44 C4-N3-Mo2-C64=184.27 C4-N3-Mo2-N87= 37.30 C64-N3-Mo2-N1=222.52 C64-N3-Mo2-N6=153.13 C64-N3-Mo2-N11= 81.29 C64-N3-Mo2-N35=283.50 C64-N3-Mo2-C36=252.43 C64-N3-Mo2-N63= 4.17 C64-N3-Mo2-N87=213.03 C5-C4-N3-Mo2= 34.57 C5-C4-N3-C64=219.93 H20-C4-N3-Mo2=274.47 H20-C4-N3-C64= 99.83 H21-C4-N3-Mo2=154.65 H21-C4-N3-C64=340.02 N6-C5-C4-N3=335.04 N6-C5-C4-H20= 93.69 N6-C5-C4-H21=214.23 H22-C5-C4-N3=212.18 H22-C5-C4-H20=330.83 H22-C5-C4-H21= 91.36 H23-C5-C4-N3= 94.85 H23-C5-C4-H20=213.50 H23-C5-C4-H21=334.03 C5-N6-Mo2-N1=275.62 C5-N6-Mo2-N3= 2.36 C5-N6-Mo2-N11=101.07 C5-N6-Mo2-N35=296.18 C5-N6-Mo2-C36=285.01 C5-N6-Mo2-N63= 34.85 C5-N6-Mo2-C64= 15.53 C5-N6-Mo2-N87=191.93 C7-N6-Mo2-N1= 36.89 C7-N6-Mo2-N3=123.63 C7-N6-Mo2-N11=222.34 C7-N6-Mo2-N35= 57.45 C7-N6-Mo2-C36= 46.28 C7-N6-Mo2-N63=156.12 C7-N6-Mo2-C64=136.80 C7-N6-Mo2-N87=313.20 C9-N6-Mo2-N1=155.98 C9-N6-Mo2-N3=242.71 C9-N6-Mo2-N11=341.43 C9-N6-Mo2-N35=176.54 C9-N6-Mo2-C36=165.36 C9-N6-Mo2-N63=275.21 C9-N6-Mo2-C64=255.89 C9-N6-Mo2-N87= 72.28 Mo2-N6-C5-C4= 12.70 Mo2-N6-C5-H22=135.64 Mo2-N6-C5-H23=253.19 C7-N6-C5-C4=253.11 C7-N6-C5-H22= 16.05 C7-N6-C5-H23=133.61 C9-N6-C5-C4=131.01 C9-N6-C5-H22=253.95 C9-N6-C5-H23= 11.50 C8-C7-N6-Mo2=308.75 C8-C7-N6-C5= 71.47 C8-C7-N6-C9=192.42 H14-C7-N6-Mo2= 66.92 H14-C7-N6-C5=189.64 H14-C7-N6-C9=310.59 H15-C7-N6-Mo2=186.28 H15-C7-N6-C5=309.01 H15-C7-N6-C9= 69.95 C7-C8-N1-Mo2=358.12 C7-C8-N1-C36=177.07 H12-C8-N1-Mo2=239.18 H12-C8-N1-C36= 58.13 H13-C8-N1-Mo2=118.61 H13-C8-N1-C36=297.56 N1-C8-C7-N6= 36.14 N1-C8-C7-H14=278.63 N1-C8-C7-H15=158.17 H12-C8-C7-N6=155.39 H12-C8-C7-H14= 37.88 H12-C8-C7-H15=277.42 H13-C8-C7-N6=276.75 H13-C8-C7-H14=159.23 H13-C8-C7-H15= 38.78 C10-C9-N6-Mo2= 42.98 C10-C9-N6-C5=281.16 C10-C9-N6-C7=159.58 H18-C9-N6-Mo2=165.77 H18-C9-N6-C5= 43.95 H18-C9-N6-C7=282.37 H19-C9-N6-Mo2=286.18 H19-C9-N6-C5=164.36 H19-C9-N6-C7= 42.78 N11-C10-C9-N6=308.27 N11-C10-C9-H18=185.91 N11-C10-C9-H19= 65.59 H16-C10-C9-N6= 67.22 H16-C10-C9-H18=304.87 H16-C10-C9-H19=184.55 H17-C10-C9-N6=189.51 H17-C10-C9-H18= 67.15 H17-C10-C9-H19=306.83 CMA Distance (Angstroems) --------------------------- R(CMA): 3.4416 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 143 : : # electrons 280 : : 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 -160.3559598 -0.160356E+03 0.929E-05 2.01 0.0 T 2 -160.3559598 -0.350724E-10 0.103E-04 2.01 103.5 T 3 -160.3559598 -0.769091E-10 0.506E-05 2.01 210.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8727157 -23.7478 ... ... ... ... 134 2.0000 -0.4440178 -12.0823 135 2.0000 -0.4385634 -11.9339 136 2.0000 -0.4334794 -11.7956 137 2.0000 -0.4312042 -11.7337 138 2.0000 -0.4269770 -11.6186 139 2.0000 -0.4228589 -11.5066 140 2.0000 -0.4191461 -11.4055 (HOMO) 141 -0.3450991 -9.3906 (LUMO) 142 -0.3386696 -9.2157 143 -0.3354481 -9.1280 144 -0.3238778 -8.8132 145 -0.3182209 -8.6592 ... ... ... 255 1.4759470 40.1626 ------------------------------------------------------------- HL-Gap 0.0740470 Eh 2.0149 eV Fermi-level -0.3821226 Eh -10.3981 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.370%) Dispersion ... 0 min, 0.002 sec ( 1.666%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.011 sec ( 11.838%) iterations ... 0 min, 0.035 sec ( 39.149%) molecular gradient ... 0 min, 0.039 sec ( 43.254%) printout ... 0 min, 0.001 sec ( 1.471%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.372965843818 Eh :: :: total w/o Gsasa/hb -158.336063860640 Eh :: :: gradient norm 0.000389932184 Eh/a0 :: :: HOMO-LUMO gap 2.014920198554 eV :: ::.................................................:: :: SCC energy -160.355959819662 Eh :: :: -> isotropic ES 0.381764312673 Eh :: :: -> anisotropic ES -0.029504699454 Eh :: :: -> anisotropic XC 0.053920562207 Eh :: :: -> dispersion -0.140415746218 Eh :: :: -> Gsolv -0.114462114834 Eh :: :: -> Gelec -0.077560131656 Eh :: :: -> Gsasa -0.041425863050 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.976800222590 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00039 estimated CPU time 46.75 min estimated wall time 3.90 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 17.47 19.45 23.09 29.06 33.04 34.02 eigval : 40.82 44.84 52.39 57.02 63.32 64.96 eigval : 70.43 72.60 76.14 83.11 93.20 94.09 eigval : 98.86 102.42 105.02 113.49 122.79 129.93 eigval : 132.97 134.85 137.70 146.35 151.64 155.43 eigval : 159.17 170.05 181.92 190.01 193.38 202.98 eigval : 210.33 212.76 214.91 227.20 231.11 234.76 eigval : 244.39 245.90 256.44 264.81 267.04 273.33 eigval : 278.49 282.83 298.19 303.21 311.59 316.76 eigval : 320.09 321.29 325.51 327.20 336.18 342.28 eigval : 357.81 363.23 376.04 396.09 406.07 421.29 eigval : 422.99 430.36 438.78 439.85 444.34 450.55 eigval : 466.18 474.03 479.83 488.98 490.28 504.52 eigval : 509.00 525.20 555.09 556.46 557.73 561.08 eigval : 569.31 574.97 582.55 589.75 605.67 615.02 eigval : 618.50 629.87 643.42 644.00 667.15 674.13 eigval : 681.19 682.27 699.15 700.60 704.21 727.80 eigval : 731.38 738.88 740.84 745.44 801.15 813.88 eigval : 817.17 822.24 831.22 839.97 840.86 854.44 eigval : 867.12 874.07 876.79 881.58 886.34 893.70 eigval : 895.72 901.38 907.98 912.40 920.33 926.27 eigval : 927.38 931.46 972.92 976.11 978.11 982.20 eigval : 983.20 986.87 999.35 1001.89 1005.81 1027.97 eigval : 1038.27 1040.46 1048.51 1052.96 1061.10 1068.70 eigval : 1084.63 1099.85 1099.94 1105.42 1108.40 1112.21 eigval : 1117.78 1124.27 1133.05 1140.59 1141.03 1146.28 eigval : 1169.05 1173.47 1176.34 1177.47 1179.74 1185.25 eigval : 1196.32 1199.09 1209.17 1213.53 1216.89 1219.58 eigval : 1224.72 1225.60 1227.07 1245.86 1261.29 1265.24 eigval : 1270.77 1273.64 1278.35 1278.89 1292.53 1296.07 eigval : 1319.71 1325.28 1327.38 1335.60 1342.58 1354.82 eigval : 1357.75 1359.50 1379.73 1397.57 1399.83 1400.26 eigval : 1402.96 1429.70 1430.70 1432.97 1433.34 1435.17 eigval : 1437.36 1440.01 1440.10 1443.95 1445.68 1451.94 eigval : 1455.92 1457.20 1458.07 1460.01 1467.34 1555.81 eigval : 1564.11 1564.80 1571.19 1574.17 1576.57 1587.82 eigval : 1601.69 1613.35 1674.57 1678.90 1682.11 1687.28 eigval : 1694.51 1700.27 2832.06 2897.99 2907.12 2909.29 eigval : 2915.83 2917.24 2934.68 2942.48 2946.92 2949.23 eigval : 2950.50 2957.24 2959.29 2978.96 2987.21 2998.17 eigval : 3010.52 3013.62 3017.19 3037.17 3044.27 3045.86 eigval : 3055.39 3058.52 3059.94 3095.76 3102.70 3107.41 eigval : 3107.99 3114.94 3116.93 3119.17 3123.40 3365.31 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8727156 -23.7478 ... ... ... ... 128 2.0000 -0.4596995 -12.5091 129 2.0000 -0.4579101 -12.4604 130 2.0000 -0.4562600 -12.4155 131 2.0000 -0.4542809 -12.3616 132 2.0000 -0.4523337 -12.3086 133 2.0000 -0.4520945 -12.3021 134 2.0000 -0.4440177 -12.0823 135 2.0000 -0.4385634 -11.9339 136 2.0000 -0.4334794 -11.7956 137 2.0000 -0.4312042 -11.7337 138 2.0000 -0.4269768 -11.6186 139 2.0000 -0.4228589 -11.5066 140 2.0000 -0.4191460 -11.4055 (HOMO) 141 -0.3450990 -9.3906 (LUMO) 142 -0.3386695 -9.2157 143 -0.3354480 -9.1280 144 -0.3238777 -8.8132 145 -0.3182209 -8.6592 146 -0.3147197 -8.5640 147 -0.3121747 -8.4947 148 -0.3074677 -8.3666 149 -0.2976606 -8.0998 150 -0.2917631 -7.9393 151 -0.2842415 -7.7346 ... ... ... 255 1.4759472 40.1626 ------------------------------------------------------------- HL-Gap 0.0740470 Eh 2.0149 eV Fermi-level -0.3821225 Eh -10.3981 eV # Z covCN q C6AA α(0) 1 7 N 2.754 -0.180 24.884 7.409 2 42 Mo 7.144 0.710 351.118 38.540 3 7 N 2.741 -0.275 27.108 7.733 4 6 C 3.763 0.009 20.464 6.448 5 6 C 3.767 -0.050 21.504 6.609 6 7 N 3.421 -0.091 23.014 7.125 7 6 C 3.786 -0.036 21.236 6.564 8 6 C 3.754 -0.011 20.828 6.508 9 6 C 3.785 -0.031 21.150 6.551 10 6 C 3.814 -0.022 20.948 6.514 11 7 N 2.688 -0.210 25.564 7.509 12 1 H 0.924 0.126 1.570 1.959 13 1 H 0.924 0.119 1.619 1.990 14 1 H 0.924 0.118 1.632 1.998 15 1 H 0.924 0.134 1.504 1.918 16 1 H 0.924 0.103 1.760 2.075 17 1 H 0.924 0.122 1.600 1.978 18 1 H 0.924 0.129 1.546 1.944 19 1 H 0.924 0.111 1.686 2.030 20 1 H 0.923 0.090 1.874 2.141 21 1 H 0.924 0.098 1.802 2.100 22 1 H 0.924 0.131 1.531 1.935 23 1 H 0.924 0.121 1.608 1.983 24 6 C 3.754 -0.156 23.573 6.923 25 6 C 2.820 0.244 22.912 7.843 26 8 O 0.858 -0.414 21.957 6.282 27 6 C 2.969 -0.013 28.330 8.731 28 6 C 2.922 -0.015 28.381 8.736 29 6 C 2.915 -0.037 28.926 8.819 30 6 C 2.786 0.194 23.851 8.000 31 9 F 0.787 -0.199 11.222 3.957 32 6 C 2.967 -0.029 28.720 8.790 33 6 C 2.786 0.306 21.799 7.648 34 8 O 0.858 -0.392 21.525 6.220 35 7 N 2.702 -0.238 26.209 7.603 36 6 C 3.333 0.149 22.624 7.539 37 6 C 2.933 -0.023 28.591 8.769 38 6 C 3.754 -0.148 23.419 6.901 39 6 C 2.819 0.244 22.920 7.844 40 8 O 0.858 -0.402 21.718 6.248 41 6 C 2.968 -0.012 28.319 8.729 42 6 C 2.923 -0.022 28.566 8.765 43 6 C 2.915 -0.044 29.081 8.843 44 6 C 2.786 0.178 24.175 8.054 45 9 F 0.787 -0.217 11.410 3.990 46 6 C 2.973 -0.031 28.772 8.799 47 6 C 2.784 0.300 21.913 7.668 48 8 O 0.857 -0.438 22.451 6.353 49 7 N 1.840 -0.271 27.873 7.824 50 6 C 2.974 0.168 24.376 8.099 51 6 C 2.934 -0.016 28.403 8.740 52 6 C 3.754 -0.155 23.552 6.920 53 6 C 2.818 0.245 22.897 7.840 54 8 O 0.858 -0.395 21.580 6.228 55 6 C 2.968 -0.006 28.178 8.707 56 6 C 2.924 -0.019 28.483 8.752 57 6 C 2.915 -0.044 29.097 8.845 58 6 C 2.788 0.173 24.268 8.069 59 9 F 0.787 -0.209 11.329 3.976 60 6 C 2.968 -0.035 28.860 8.812 61 6 C 2.781 0.308 21.768 7.642 62 8 O 0.858 -0.395 21.587 6.229 63 7 N 2.663 -0.233 26.100 7.588 64 6 C 3.377 0.168 21.442 7.221 65 6 C 2.932 -0.011 28.284 8.722 66 1 H 0.924 0.123 1.591 1.973 67 1 H 0.925 0.081 1.972 2.196 68 1 H 0.925 0.092 1.857 2.131 69 1 H 0.926 0.105 1.743 2.065 70 1 H 0.926 0.098 1.804 2.100 71 1 H 0.924 0.111 1.690 2.033 72 1 H 0.925 0.093 1.852 2.128 73 1 H 0.925 0.097 1.809 2.103 74 1 H 0.925 0.083 1.944 2.180 75 1 H 0.925 0.078 1.997 2.210 76 1 H 0.926 0.088 1.894 2.152 77 1 H 0.926 0.089 1.892 2.151 78 1 H 0.923 0.085 1.929 2.172 79 1 H 0.926 0.067 2.117 2.275 80 1 H 0.925 0.081 1.964 2.192 81 1 H 0.925 0.116 1.643 2.004 82 1 H 0.925 0.090 1.881 2.145 83 1 H 0.926 0.108 1.712 2.046 84 1 H 0.926 0.090 1.882 2.146 85 1 H 0.924 0.069 2.094 2.263 86 1 H 0.926 0.078 1.996 2.209 87 7 N 1.717 -0.412 31.576 8.311 88 1 H 0.860 0.212 1.048 1.604 Mol. C6AA /au·bohr⁶ : 103409.932874 Mol. C8AA /au·bohr⁸ : 2814527.583121 Mol. α(0) /au : 504.618799 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 3.512 -- 36 C 1.509 8 C 0.976 2 Mo 0.718 35 N 0.147 2 42 Mo 7.146 -- 87 N 2.202 11 N 0.883 1 N 0.718 3 N 0.575 35 N 0.571 6 N 0.562 63 N 0.523 3 7 N 3.388 -- 64 C 1.459 4 C 0.988 2 Mo 0.575 63 N 0.165 4 6 C 3.958 -- 3 N 0.988 5 C 0.979 21 H 0.956 20 H 0.941 5 6 C 3.937 -- 4 C 0.979 23 H 0.956 6 N 0.953 22 H 0.952 6 7 N 3.578 -- 7 C 0.963 9 C 0.960 5 C 0.953 2 Mo 0.562 7 6 C 3.942 -- 8 C 0.990 6 N 0.963 15 H 0.949 14 H 0.941 8 6 C 3.943 -- 7 C 0.990 1 N 0.976 13 H 0.939 12 H 0.939 9 6 C 3.944 -- 10 C 0.992 6 N 0.960 18 H 0.948 19 H 0.942 10 6 C 3.955 -- 9 C 0.992 11 N 0.967 17 H 0.944 16 H 0.937 11 7 N 3.482 -- 50 C 1.309 10 C 0.967 2 Mo 0.883 49 N 0.124 12 1 H 0.981 -- 8 C 0.939 13 1 H 0.985 -- 8 C 0.939 14 1 H 0.985 -- 7 C 0.941 15 1 H 0.981 -- 7 C 0.949 16 1 H 0.988 -- 10 C 0.937 17 1 H 0.984 -- 10 C 0.944 18 1 H 0.982 -- 9 C 0.948 19 1 H 0.987 -- 9 C 0.942 20 1 H 0.989 -- 4 C 0.941 21 1 H 0.988 -- 4 C 0.956 22 1 H 0.982 -- 5 C 0.952 23 1 H 0.985 -- 5 C 0.956 24 6 C 3.985 -- 25 C 1.038 67 H 0.977 68 H 0.959 66 H 0.914 25 6 C 3.910 -- 26 O 1.776 24 C 1.038 27 C 1.007 26 8 O 2.036 -- 25 C 1.776 27 6 C 3.986 -- 37 C 1.407 28 C 1.367 25 C 1.007 28 6 C 3.975 -- 29 C 1.455 27 C 1.367 69 H 0.958 29 6 C 3.982 -- 28 C 1.455 30 C 1.390 70 H 0.960 30 6 C 3.884 -- 29 C 1.390 32 C 1.331 31 F 0.987 31 9 F 1.129 -- 30 C 0.987 32 6 C 3.986 -- 37 C 1.387 30 C 1.331 33 C 1.012 33 6 C 3.941 -- 34 O 1.728 35 N 1.083 32 C 1.012 34 8 O 2.052 -- 33 C 1.728 35 N 0.111 35 7 N 3.424 -- 36 C 1.340 33 C 1.083 2 Mo 0.571 1 N 0.147 34 O 0.111 36 6 C 3.950 -- 1 N 1.509 35 N 1.340 71 H 0.912 37 6 C 3.986 -- 27 C 1.407 32 C 1.387 72 H 0.906 38 6 C 3.989 -- 39 C 1.023 75 H 0.978 74 H 0.963 73 H 0.939 39 6 C 3.914 -- 40 O 1.793 38 C 1.023 41 C 1.015 40 8 O 2.035 -- 39 C 1.793 41 6 C 3.987 -- 51 C 1.392 42 C 1.380 39 C 1.015 42 6 C 3.982 -- 43 C 1.452 41 C 1.380 76 H 0.961 46 C 0.100 43 6 C 3.984 -- 42 C 1.452 44 C 1.393 77 H 0.961 51 C 0.103 44 6 C 3.887 -- 43 C 1.393 46 C 1.350 45 F 0.967 45 9 F 1.100 -- 44 C 0.967 46 6 C 3.985 -- 51 C 1.409 44 C 1.350 47 C 0.974 42 C 0.100 47 6 C 3.939 -- 48 O 1.706 49 N 1.172 46 C 0.974 48 8 O 2.008 -- 47 C 1.706 49 N 0.130 49 7 N 3.173 -- 50 C 1.582 47 C 1.172 48 O 0.130 11 N 0.124 50 6 C 3.963 -- 49 N 1.582 11 N 1.309 78 H 0.865 51 6 C 3.984 -- 46 C 1.409 41 C 1.392 79 H 0.964 43 C 0.103 52 6 C 3.986 -- 53 C 1.033 80 H 0.979 82 H 0.953 81 H 0.929 53 6 C 3.915 -- 54 O 1.793 52 C 1.033 55 C 1.003 54 8 O 2.041 -- 53 C 1.793 55 6 C 3.985 -- 65 C 1.404 56 C 1.381 53 C 1.003 56 6 C 3.976 -- 57 C 1.443 55 C 1.381 83 H 0.952 57 6 C 3.984 -- 56 C 1.443 58 C 1.404 84 H 0.960 65 C 0.101 58 6 C 3.887 -- 57 C 1.404 60 C 1.334 59 F 0.960 59 9 F 1.115 -- 58 C 0.960 60 6 C 3.984 -- 65 C 1.393 58 C 1.334 61 C 1.001 61 6 C 3.932 -- 62 O 1.748 63 N 1.062 60 C 1.001 62 8 O 2.045 -- 61 C 1.748 63 7 N 3.416 -- 64 C 1.395 61 C 1.062 2 Mo 0.523 3 N 0.165 64 6 C 3.959 -- 3 N 1.459 63 N 1.395 85 H 0.921 65 6 C 3.979 -- 55 C 1.404 60 C 1.393 86 H 0.958 57 C 0.101 66 1 H 0.984 -- 24 C 0.914 67 1 H 0.993 -- 24 C 0.977 68 1 H 0.991 -- 24 C 0.959 69 1 H 0.988 -- 28 C 0.958 70 1 H 0.989 -- 29 C 0.960 71 1 H 0.986 -- 36 C 0.912 72 1 H 0.990 -- 37 C 0.906 73 1 H 0.990 -- 38 C 0.939 74 1 H 0.993 -- 38 C 0.963 75 1 H 0.993 -- 38 C 0.978 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.991 -- 43 C 0.961 78 1 H 0.991 -- 50 C 0.865 79 1 H 0.995 -- 51 C 0.964 80 1 H 0.993 -- 52 C 0.979 81 1 H 0.986 -- 52 C 0.929 82 1 H 0.992 -- 52 C 0.953 83 1 H 0.988 -- 56 C 0.952 84 1 H 0.991 -- 57 C 0.960 85 1 H 0.992 -- 64 C 0.921 86 1 H 0.994 -- 65 C 0.958 87 7 N 3.423 -- 2 Mo 2.202 88 H 0.910 88 1 H 0.954 -- 87 N 0.910 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.127 8.011 11.949 full: -6.697 7.419 12.241 40.167 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -32.505 -148.202 -43.764 -55.284 128.909 76.269 q+dip: -26.991 -148.301 -52.051 -73.467 120.628 79.042 full: -24.317 -147.700 -55.336 -79.260 120.440 79.652 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 827.6615311 center of mass at/Å : -5.6247729 2.7425965 3.4535769 moments of inertia/u·Å² : 0.6575511E+04 0.1132008E+05 0.1564101E+05 rotational constants/cm⁻¹ : 0.2563699E-02 0.1489180E-02 0.1077784E-02 * 79 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0529300 (max) 2 42 Mo 3 7 N 1.9889943 3 7 N 4 6 C 1.4345339 5 6 C 6 7 N 1.4945896 6 7 N 7 6 C 1.4776378 1 7 N 8 6 C 1.4388333 7 6 C 8 6 C 1.5319254 6 7 N 9 6 C 1.4747968 9 6 C 10 6 C 1.5223970 2 42 Mo 11 7 N 1.9792997 10 6 C 11 7 N 1.4609167 8 6 C 12 1 H 1.0958723 8 6 C 13 1 H 1.0974334 7 6 C 14 1 H 1.0949687 7 6 C 15 1 H 1.0951299 10 6 C 16 1 H 1.0967000 10 6 C 17 1 H 1.0952851 9 6 C 18 1 H 1.0947238 9 6 C 19 1 H 1.0954750 4 6 C 20 1 H 1.0985492 4 6 C 21 1 H 1.0953335 5 6 C 22 1 H 1.0922216 5 6 C 23 1 H 1.0911135 25 6 C 26 8 O 1.2186167 27 6 C 28 6 C 1.3959302 28 6 C 29 6 C 1.3821131 29 6 C 30 6 C 1.3855757 30 6 C 31 9 F 1.3379230 30 6 C 32 6 C 1.3983357 33 6 C 34 8 O 1.2121215 33 6 C 35 7 N 1.3975347 1 7 N 36 6 C 1.2920862 35 7 N 36 6 C 1.3288467 27 6 C 37 6 C 1.3891208 32 6 C 37 6 C 1.3902558 39 6 C 40 8 O 1.2164171 41 6 C 42 6 C 1.3947172 42 6 C 43 6 C 1.3827697 43 6 C 44 6 C 1.3848419 44 6 C 46 6 C 1.3920164 47 6 C 48 8 O 1.2162735 47 6 C 49 7 N 1.3643457 11 7 N 50 6 C 1.3379835 49 7 N 50 6 C 1.2847208 41 6 C 51 6 C 1.3929226 46 6 C 51 6 C 1.3870449 53 6 C 54 8 O 1.2156244 55 6 C 56 6 C 1.3943851 56 6 C 57 6 C 1.3836606 57 6 C 58 6 C 1.3813303 58 6 C 60 6 C 1.3951986 61 6 C 62 8 O 1.2114217 61 6 C 63 7 N 1.3994240 3 7 N 64 6 C 1.2997898 63 7 N 64 6 C 1.3176161 55 6 C 65 6 C 1.3909614 60 6 C 65 6 C 1.3895229 24 6 C 66 1 H 1.0919425 24 6 C 67 1 H 1.0869021 24 6 C 68 1 H 1.0861464 28 6 C 69 1 H 1.0785104 29 6 C 70 1 H 1.0785962 36 6 C 71 1 H 1.0947935 37 6 C 72 1 H 1.0862845 38 6 C 73 1 H 1.0890543 38 6 C 74 1 H 1.0865295 38 6 C 75 1 H 1.0871619 42 6 C 76 1 H 1.0775837 (min) 43 6 C 77 1 H 1.0786495 50 6 C 78 1 H 1.1018253 51 6 C 79 1 H 1.0799991 52 6 C 80 1 H 1.0868611 52 6 C 81 1 H 1.0896339 52 6 C 82 1 H 1.0873018 56 6 C 83 1 H 1.0779771 57 6 C 84 1 H 1.0778908 64 6 C 85 1 H 1.0948614 65 6 C 86 1 H 1.0795245 2 42 Mo 87 7 N 1.7288719 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0891162 1.1018253 1.0775837 6 C 6 C 20 1.4032513 1.5319254 1.3813303 6 C 7 N 15 1.3869104 1.4945896 1.2847208 6 C 8 O 6 1.2150791 1.2186167 1.2114217 6 C 9 F 1 1.3379230 1.3379230 1.3379230 7 N 42 Mo 4 1.9375240 2.0529300 1.7288719 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 17.47 19.45 23.09 29.06 33.04 34.02 eigval : 40.82 44.84 52.39 57.02 63.32 64.96 eigval : 70.43 72.60 76.14 83.11 93.20 94.09 eigval : 98.86 102.42 105.02 113.49 122.79 129.93 eigval : 132.97 134.85 137.70 146.35 151.64 155.43 eigval : 159.17 170.05 181.92 190.01 193.38 202.98 eigval : 210.33 212.76 214.91 227.20 231.11 234.76 eigval : 244.39 245.90 256.44 264.81 267.04 273.33 eigval : 278.49 282.83 298.19 303.21 311.59 316.76 eigval : 320.09 321.29 325.51 327.20 336.18 342.28 eigval : 357.81 363.23 376.04 396.09 406.07 421.29 eigval : 422.99 430.36 438.78 439.85 444.34 450.55 eigval : 466.18 474.03 479.83 488.98 490.28 504.52 eigval : 509.00 525.20 555.09 556.46 557.73 561.08 eigval : 569.31 574.97 582.55 589.75 605.67 615.02 eigval : 618.50 629.87 643.42 644.00 667.15 674.13 eigval : 681.19 682.27 699.15 700.60 704.21 727.80 eigval : 731.38 738.88 740.84 745.44 801.15 813.88 eigval : 817.17 822.24 831.22 839.97 840.86 854.44 eigval : 867.12 874.07 876.79 881.58 886.34 893.70 eigval : 895.72 901.38 907.98 912.40 920.33 926.27 eigval : 927.38 931.46 972.92 976.11 978.11 982.20 eigval : 983.20 986.87 999.35 1001.89 1005.81 1027.97 eigval : 1038.27 1040.46 1048.51 1052.96 1061.10 1068.70 eigval : 1084.63 1099.85 1099.94 1105.42 1108.40 1112.21 eigval : 1117.78 1124.27 1133.05 1140.59 1141.03 1146.28 eigval : 1169.05 1173.47 1176.34 1177.47 1179.74 1185.25 eigval : 1196.32 1199.09 1209.17 1213.53 1216.89 1219.58 eigval : 1224.72 1225.60 1227.07 1245.86 1261.29 1265.24 eigval : 1270.77 1273.64 1278.35 1278.89 1292.53 1296.07 eigval : 1319.71 1325.28 1327.38 1335.60 1342.58 1354.82 eigval : 1357.75 1359.50 1379.73 1397.57 1399.83 1400.26 eigval : 1402.96 1429.70 1430.70 1432.97 1433.34 1435.17 eigval : 1437.36 1440.01 1440.10 1443.95 1445.68 1451.94 eigval : 1455.92 1457.20 1458.07 1460.01 1467.34 1555.81 eigval : 1564.11 1564.80 1571.19 1574.17 1576.57 1587.82 eigval : 1601.69 1613.35 1674.57 1678.90 1682.11 1687.28 eigval : 1694.51 1700.27 2832.06 2897.99 2907.12 2909.29 eigval : 2915.83 2917.24 2934.68 2942.48 2946.92 2949.23 eigval : 2950.50 2957.24 2959.29 2978.96 2987.21 2998.17 eigval : 3010.52 3013.62 3017.19 3037.17 3044.27 3045.86 eigval : 3055.39 3058.52 3059.94 3095.76 3102.70 3107.41 eigval : 3107.99 3114.94 3116.93 3119.17 3123.40 3365.31 reduced masses (amu) 1: 25.64 2: 17.51 3: 15.18 4: 16.49 5: 15.17 6: 24.77 7: 13.11 8: 14.52 9: 13.41 10: 14.81 11: 12.98 12: 14.25 13: 14.38 14: 14.54 15: 13.73 16: 14.07 17: 16.14 18: 15.33 19: 14.26 20: 16.30 21: 11.89 22: 19.50 23: 14.13 24: 16.30 25: 16.45 26: 15.23 27: 18.32 28: 13.70 29: 12.66 30: 7.25 31: 13.18 32: 10.29 33: 17.95 34: 19.94 35: 15.72 36: 11.90 37: 14.61 38: 15.98 39: 13.42 40: 12.41 41: 15.64 42: 21.15 43: 23.89 44: 12.09 45: 17.08 46: 12.68 47: 10.21 48: 7.24 49: 10.40 50: 13.97 51: 23.41 52: 13.10 53: 13.94 54: 14.17 55: 19.48 56: 12.78 57: 23.91 58: 20.04 59: 16.12 60: 12.99 61: 14.01 62: 14.67 63: 12.21 64: 12.25 65: 12.57 66: 14.21 67: 13.63 68: 17.16 69: 16.21 70: 15.52 71: 10.84 72: 11.81 73: 11.20 74: 12.13 75: 13.18 76: 11.81 77: 11.34 78: 11.46 79: 11.23 80: 12.43 81: 10.30 82: 10.93 83: 10.96 84: 11.62 85: 10.93 86: 11.39 87: 12.18 88: 11.92 89: 12.22 90: 11.07 91: 10.93 92: 10.67 93: 10.45 94: 10.88 95: 10.13 96: 11.26 97: 11.38 98: 11.49 99: 11.31 100: 11.48 101: 11.59 102: 10.80 103: 11.25 104: 11.48 105: 11.37 106: 11.15 107: 7.92 108: 11.80 109: 11.28 110: 6.83 111: 11.66 112: 12.34 113: 6.15 114: 11.99 115: 11.50 116: 12.18 117: 4.72 118: 4.22 119: 4.34 120: 5.83 121: 6.27 122: 6.90 123: 3.46 124: 8.79 125: 6.25 126: 3.54 127: 4.40 128: 8.67 129: 10.30 130: 3.85 131: 8.04 132: 3.75 133: 3.71 134: 7.80 135: 8.41 136: 6.97 137: 6.28 138: 11.79 139: 18.89 140: 8.24 141: 6.53 142: 6.68 143: 6.34 144: 7.63 145: 8.15 146: 8.03 147: 9.55 148: 10.69 149: 10.65 150: 9.27 151: 9.43 152: 6.45 153: 6.80 154: 7.42 155: 6.67 156: 8.84 157: 8.85 158: 7.93 159: 7.03 160: 7.06 161: 4.87 162: 6.34 163: 4.29 164: 4.42 165: 4.42 166: 6.55 167: 7.46 168: 8.15 169: 8.94 170: 6.56 171: 7.27 172: 8.05 173: 5.00 174: 3.99 175: 4.95 176: 4.40 177: 4.18 178: 3.67 179: 5.61 180: 11.14 181: 10.64 182: 11.13 183: 4.38 184: 4.21 185: 3.99 186: 4.31 187: 11.92 188: 11.96 189: 11.88 190: 2.89 191: 3.66 192: 3.15 193: 3.21 194: 3.13 195: 10.97 196: 11.01 197: 10.94 198: 10.77 199: 11.87 200: 1.84 201: 2.12 202: 1.92 203: 2.18 204: 1.89 205: 3.05 206: 2.39 207: 2.42 208: 9.22 209: 2.81 210: 2.12 211: 9.57 212: 7.83 213: 5.05 214: 9.45 215: 2.13 216: 11.75 217: 11.70 218: 11.77 219: 11.81 220: 11.72 221: 11.69 222: 12.48 223: 12.71 224: 12.67 225: 13.42 226: 13.45 227: 13.47 228: 13.33 229: 13.31 230: 13.31 231: 1.75 232: 1.82 233: 1.79 234: 1.86 235: 1.81 236: 1.79 237: 1.60 238: 1.65 239: 1.65 240: 1.74 241: 1.94 242: 1.70 243: 1.68 244: 1.82 245: 1.75 246: 1.70 247: 1.82 248: 1.78 249: 1.82 250: 1.54 251: 1.51 252: 1.50 253: 1.87 254: 1.92 255: 1.81 256: 1.83 257: 1.83 258: 1.81 259: 1.80 260: 1.80 261: 1.89 262: 1.88 263: 1.89 264: 1.95 IR intensities (km·mol⁻¹) 1: 1.89 2: 0.30 3: 1.00 4: 0.78 5: 1.28 6: 1.44 7: 0.09 8: 0.97 9: 3.22 10: 1.93 11: 9.28 12: 3.02 13: 6.17 14: 1.90 15: 0.85 16: 0.70 17: 4.07 18: 4.61 19: 2.85 20: 2.77 21: 3.89 22: 13.28 23: 6.38 24: 0.63 25: 14.27 26: 9.96 27: 0.91 28: 0.35 29: 17.90 30: 1.89 31: 4.88 32: 0.24 33: 3.46 34: 13.56 35: 0.72 36: 1.75 37: 0.60 38: 1.43 39: 3.22 40: 2.10 41: 13.51 42: 7.32 43: 1.42 44: 6.05 45: 8.14 46: 10.39 47: 2.47 48: 2.67 49: 7.52 50: 1.45 51: 10.81 52: 2.12 53: 4.84 54: 7.56 55: 20.48 56: 4.65 57: 30.72 58: 20.24 59: 14.19 60: 0.31 61: 1.05 62: 0.44 63: 8.13 64: 3.26 65: 14.19 66: 10.48 67: 20.12 68: 25.04 69: 10.65 70: 48.88 71: 7.56 72: 3.94 73: 10.23 74: 6.73 75: 3.38 76: 12.44 77: 8.02 78: 11.28 79: 6.84 80: 19.44 81: 10.91 82: 24.75 83: 2.73 84: 9.56 85: 10.09 86: 1.33 87: 31.28 88: 10.70 89:111.81 90: 7.00 91: 3.69 92: 10.67 93: 2.52 94: 17.25 95: 1.59 96: 7.28 97: 39.39 98: 45.12 99: 5.83 100: 21.83 101: 5.09 102: 1.94 103: 6.99 104: 27.79 105: 11.42 106: 6.39 107:115.97 108: 18.68 109: 31.64 110:103.89 111: 17.66 112: 41.39 113: 39.61 114: 15.68 115:111.78 116: 4.44 117: 31.80 118: 59.99 119: 31.25 120: 9.41 121: 46.16 122: 10.17 123: 4.51 124: 2.06 125: 14.91 126: 2.57 127: 22.60 128: 22.93 129: 16.19 130: 2.99 131: 96.83 132: 4.10 133: 2.17 134: 57.52 135: 27.76 136: 41.18 137: 25.18 138: 20.56 139: 94.71 140: 21.17 141: 26.72 142: 12.01 143: 20.83 144: 2.00 145:142.78 146: 58.20 147: 48.88 148: 64.71 149:222.82 150: 26.97 151: 49.11 152: 50.14 153: 14.92 154: 9.59 155: 43.18 156: 98.40 157: 87.52 158:258.10 159:126.40 160:110.98 161: 65.15 162:100.62 163:128.61 164: 26.05 165: 98.02 166: 35.62 167:258.03 168:418.63 169:****** 170: 31.49 171: 25.14 172: 9.56 173: 23.42 174:188.81 175: 95.07 176: 29.18 177: 39.19 178: 9.48 179: 22.02 180: 97.55 181:334.95 182:391.56 183: 6.96 184: 22.94 185: 22.43 186: 9.92 187: 0.88 188: 0.29 189: 10.61 190: 17.00 191: 2.02 192:106.51 193:123.35 194: 57.35 195: 24.05 196: 88.45 197: 24.57 198: 57.89 199:477.26 200: 47.45 201: 7.76 202: 8.56 203: 9.54 204: 29.78 205: 21.86 206: 18.13 207: 27.79 208:317.22 209: 75.79 210: 52.97 211: 56.77 212: 50.58 213: 19.28 214: 63.84 215: 30.13 216: 58.62 217: 69.05 218: 55.27 219: 78.29 220:588.20 221:216.41 222:311.43 223:****** 224:489.55 225:646.60 226:314.23 227:423.61 228:263.64 229:980.26 230:430.16 231: 49.18 232: 7.95 233: 13.67 234: 1.18 235: 1.70 236: 2.46 237: 0.82 238: 8.92 239: 1.31 240: 2.10 241: 1.01 242: 18.13 243: 7.85 244: 0.93 245: 36.62 246: 3.14 247: 22.46 248: 1.91 249: 14.35 250: 2.87 251: 0.76 252: 0.32 253: 14.48 254: 9.92 255: 12.63 256: 2.57 257: 2.65 258: 0.49 259: 2.60 260: 16.75 261: 5.72 262: 3.24 263: 11.80 264: 64.78 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 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 258 : : # 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 17.47 -2.05790 ( 1.47%) -1.36795 ( 98.53%) -1.37810 2 19.45 -1.99437 ( 2.24%) -1.33617 ( 97.76%) -1.35092 3 23.09 -1.89291 ( 4.35%) -1.28540 ( 95.65%) -1.31183 4 29.06 -1.75693 ( 10.24%) -1.21732 ( 89.76%) -1.27257 5 33.04 -1.68104 ( 16.01%) -1.17931 ( 83.99%) -1.25962 6 34.02 -1.66360 ( 17.66%) -1.17057 ( 82.34%) -1.25763 7 40.82 -1.55595 ( 30.77%) -1.11660 ( 69.23%) -1.25178 8 44.84 -1.50052 ( 39.28%) -1.08879 ( 60.72%) -1.25053 9 52.39 -1.40875 ( 54.66%) -1.04270 ( 45.34%) -1.24278 10 57.02 -1.35893 ( 62.84%) -1.01764 ( 37.16%) -1.23210 11 63.32 -1.29720 ( 72.01%) -0.98656 ( 27.99%) -1.21025 12 64.96 -1.28222 ( 74.02%) -0.97901 ( 25.98%) -1.20344 13 70.43 -1.23472 ( 79.75%) -0.95505 ( 20.25%) -1.17807 14 72.60 -1.21695 ( 81.63%) -0.94608 ( 18.37%) -1.16719 15 76.14 -1.18902 ( 84.32%) -0.93196 ( 15.68%) -1.14871 16 83.11 -1.13777 ( 88.42%) -0.90602 ( 11.58%) -1.11093 17 93.20 -1.07088 ( 92.35%) -0.87207 ( 7.65%) -1.05567 18 94.09 -1.06532 ( 92.62%) -0.86924 ( 7.38%) -1.05084 19 98.86 -1.03656 ( 93.86%) -0.85460 ( 6.14%) -1.02539 20 102.42 -1.01602 ( 94.63%) -0.84412 ( 5.37%) -1.00678 21 105.02 -1.00148 ( 95.11%) -0.83670 ( 4.89%) -0.99342 22 113.49 -0.95655 ( 96.37%) -0.81371 ( 3.63%) -0.95137 23 122.79 -0.91114 ( 97.32%) -0.79039 ( 2.68%) -0.90791 24 129.93 -0.87868 ( 97.85%) -0.77365 ( 2.15%) -0.87643 25 132.97 -0.86541 ( 98.04%) -0.76679 ( 1.96%) -0.86347 26 134.85 -0.85736 ( 98.15%) -0.76262 ( 1.85%) -0.85561 27 137.70 -0.84543 ( 98.29%) -0.75644 ( 1.71%) -0.84391 28 146.35 -0.81072 ( 98.66%) -0.73839 ( 1.34%) -0.80974 29 151.64 -0.79057 ( 98.83%) -0.72788 ( 1.17%) -0.78984 30 155.43 -0.77659 ( 98.94%) -0.72056 ( 1.06%) -0.77600 31 159.17 -0.76315 ( 99.04%) -0.71351 ( 0.96%) -0.76267 32 170.05 -0.72598 ( 99.26%) -0.69393 ( 0.74%) -0.72574 33 181.92 -0.68833 ( 99.43%) -0.67395 ( 0.57%) -0.68825 34 190.01 -0.66419 ( 99.52%) -0.66105 ( 0.48%) -0.66418 35 193.38 -0.65450 ( 99.56%) -0.65585 ( 0.44%) -0.65451 36 202.98 -0.62787 ( 99.63%) -0.64148 ( 0.37%) -0.62792 37 210.33 -0.60847 ( 99.68%) -0.63095 ( 0.32%) -0.60854 38 212.76 -0.60223 ( 99.70%) -0.62755 ( 0.30%) -0.60231 39 214.91 -0.59678 ( 99.71%) -0.62458 ( 0.29%) -0.59686 40 227.20 -0.56678 ( 99.77%) -0.60810 ( 0.23%) -0.56688 41 231.11 -0.55762 ( 99.78%) -0.60304 ( 0.22%) -0.55772 42 234.76 -0.54927 ( 99.79%) -0.59840 ( 0.21%) -0.54937 43 244.39 -0.52794 ( 99.83%) -0.58649 ( 0.17%) -0.52804 44 245.90 -0.52467 ( 99.83%) -0.58466 ( 0.17%) -0.52477 45 256.44 -0.50264 ( 99.86%) -0.57223 ( 0.14%) -0.50274 46 264.81 -0.48593 ( 99.87%) -0.56271 ( 0.13%) -0.48603 47 267.04 -0.48159 ( 99.88%) -0.56023 ( 0.12%) -0.48169 48 273.33 -0.46961 ( 99.89%) -0.55334 ( 0.11%) -0.46970 49 278.49 -0.46002 ( 99.90%) -0.54779 ( 0.10%) -0.46011 50 282.83 -0.45214 ( 99.90%) -0.54321 ( 0.10%) -0.45223 51 298.19 -0.42547 ( 99.92%) -0.52755 ( 0.08%) -0.42555 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.152E+24 30961.843 182.757 194.901 ROT 0.824E+08 888.752 2.981 39.203 INT 0.125E+32 31850.596 185.737 234.105 TR 0.230E+29 1481.254 4.968 45.997 TOT 33331.8495 190.7056 280.1017 1171.9455 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.531177E-01 0.695501E+00 0.133085E+00 0.562415E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -157.810550341238 Eh :: ::.................................................:: :: total energy -158.372965839640 Eh :: :: zero point energy 0.642383172238 Eh :: :: G(RRHO) w/o ZPVE -0.079967673835 Eh :: :: G(RRHO) contrib. 0.562415498402 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -158.372965839640 Eh | | TOTAL ENTHALPY -157.677464984184 Eh | | TOTAL FREE ENERGY -157.810550341238 Eh | | GRADIENT NORM 0.000389845277 Eh/α | | HOMO-LUMO GAP 2.014921773543 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:05.793 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.266 sec * cpu-time: 0 d, 0 h, 6 min, 22.643 sec * ratio c/w: 11.859 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.245 sec * cpu-time: 0 d, 0 h, 0 min, 2.928 sec * ratio c/w: 11.935 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.824 sec * cpu-time: 0 d, 0 h, 2 min, 33.778 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.896 sec * cpu-time: 0 d, 0 h, 3 min, 43.201 sec * ratio c/w: 11.812 speedup