----------------------------------------------------------- | ===================== | | 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 0 --uhf 1 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 281 : : 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 -159.0624136 -0.159062E+03 0.652E+00 1.94 0.0 T 2 -158.3336307 0.728783E+00 0.651E+00 0.13 1.0 T 3 -160.4632669 -0.212964E+01 0.271E+00 1.35 1.0 T 4 -160.4907903 -0.275235E-01 0.223E+00 1.01 1.0 T 5 -160.4666305 0.241598E-01 0.140E+00 0.34 1.0 T 6 -160.5097860 -0.431555E-01 0.492E-01 0.76 1.0 T 7 -160.5151198 -0.533373E-02 0.360E-01 0.76 1.0 T 8 -160.5158074 -0.687610E-03 0.121E-01 0.75 1.0 T 9 -160.5159179 -0.110560E-03 0.538E-02 0.72 1.0 T 10 -160.5159543 -0.363352E-04 0.434E-02 0.72 1.0 T 11 -160.5159722 -0.178973E-04 0.162E-02 0.74 1.0 T 12 -160.5159764 -0.421358E-05 0.117E-02 0.73 1.0 T 13 -160.5159772 -0.776067E-06 0.543E-03 0.74 2.0 T 14 -160.5159775 -0.308111E-06 0.441E-03 0.73 2.4 T 15 -160.5159775 -0.424467E-07 0.216E-03 0.73 4.9 T 16 -160.5159776 -0.484048E-07 0.104E-03 0.74 10.2 T 17 -160.5159776 -0.285820E-07 0.443E-04 0.74 24.1 T 18 -160.5159776 -0.237654E-08 0.180E-04 0.74 59.1 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8513895 -23.1675 ... ... ... ... 135 2.0000 -0.4103061 -11.1650 136 2.0000 -0.4038504 -10.9893 137 2.0000 -0.4016385 -10.9291 138 2.0000 -0.3963150 -10.7843 139 2.0000 -0.3951883 -10.7536 140 2.0000 -0.3923542 -10.6765 141 1.0000 -0.3382731 -9.2049 (HOMO) 142 0.0000 -0.3112515 -8.4696 (LUMO) 143 -0.3071393 -8.3577 144 -0.3014389 -8.2026 145 -0.2983786 -8.1193 146 -0.2900706 -7.8932 ... ... ... 255 1.3491137 36.7113 ------------------------------------------------------------- HL-Gap 0.0270216 Eh 0.7353 eV Fermi-level -0.3450261 Eh -9.3886 eV SCC (total) 0 d, 0 h, 0 min, 0.266 sec SCC setup ... 0 min, 0.003 sec ( 1.236%) Dispersion ... 0 min, 0.003 sec ( 1.029%) classical contributions ... 0 min, 0.000 sec ( 0.120%) integral evaluation ... 0 min, 0.012 sec ( 4.652%) iterations ... 0 min, 0.207 sec ( 77.898%) molecular gradient ... 0 min, 0.039 sec ( 14.520%) printout ... 0 min, 0.001 sec ( 0.527%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.679907421119 Eh :: :: total w/o Gsasa/hb -158.638837969426 Eh :: :: gradient norm 0.092989338963 Eh/a0 :: :: HOMO-LUMO gap 0.735296469533 eV :: ::.................................................:: :: SCC energy -160.515977586653 Eh :: :: -> isotropic ES 0.380311636413 Eh :: :: -> anisotropic ES -0.009937330158 Eh :: :: -> anisotropic XC 0.059392147856 Eh :: :: -> dispersion -0.129728406400 Eh :: :: -> Gsolv -0.107766394976 Eh :: :: -> Gelec -0.066696943283 Eh :: :: -> Gsasa -0.045593331565 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.831811432197 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 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 1.0062360658431111E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010107 0.010220 0.010364 0.010432 0.010519 0.010584 0.010784 0.010959 0.011012 0.011235 0.011453 Highest eigenvalues 2.097304 2.104635 2.107670 2.201507 2.224935 2.256477 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -160.5159776 -0.160516E+03 0.542E-05 0.74 0.0 T 2 -160.5159776 -0.379714E-10 0.624E-05 0.74 170.8 T 3 -160.5159776 -0.556781E-10 0.239E-05 0.74 446.3 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.038 sec * total energy : -158.6799074 Eh change -0.5225615E-09 Eh gradient norm : 0.0929896 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3979484 α lambda -0.1840577E-01 maximum displ.: 0.1016670 α in ANC's #13, #41, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -160.6124656 -0.160612E+03 0.182E-01 0.73 0.0 T 2 -160.6119242 0.541453E-03 0.261E-01 0.79 1.0 T 3 -160.6129562 -0.103204E-02 0.940E-02 0.76 1.0 T 4 -160.6127337 0.222544E-03 0.736E-02 0.73 1.0 T 5 -160.6129636 -0.229925E-03 0.183E-02 0.75 1.0 T 6 -160.6129740 -0.104362E-04 0.107E-02 0.75 1.0 T 7 -160.6129747 -0.697606E-06 0.564E-03 0.75 1.9 T 8 -160.6129752 -0.500838E-06 0.295E-03 0.75 3.6 T 9 -160.6129753 -0.719329E-07 0.180E-03 0.75 5.9 T 10 -160.6129754 -0.755130E-07 0.482E-04 0.75 22.1 T 11 -160.6129754 -0.244074E-08 0.299E-04 0.75 35.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.038 sec * total energy : -158.6927440 Eh change -0.1283659E-01 Eh gradient norm : 0.0369814 Eh/α predicted -0.1067234E-01 ( -16.86%) displ. norm : 0.4848425 α lambda -0.7842731E-02 maximum displ.: 0.1961620 α in ANC's #13, #41, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -160.6695899 -0.160670E+03 0.143E-01 0.76 0.0 T 2 -160.6694502 0.139676E-03 0.190E-01 0.82 1.0 T 3 -160.6699174 -0.467226E-03 0.702E-02 0.79 1.0 T 4 -160.6699028 0.146273E-04 0.688E-02 0.78 1.0 T 5 -160.6699268 -0.239896E-04 0.175E-02 0.79 1.0 T 6 -160.6699318 -0.503092E-05 0.749E-03 0.79 1.4 T 7 -160.6699321 -0.218657E-06 0.465E-03 0.79 2.3 T 8 -160.6699322 -0.100066E-06 0.249E-03 0.79 4.3 T 9 -160.6699322 -0.412192E-07 0.145E-03 0.79 7.3 T 10 -160.6699322 -0.144528E-07 0.326E-04 0.79 32.7 T 11 -160.6699322 -0.511648E-09 0.250E-04 0.79 42.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.039 sec * total energy : -158.6974094 Eh change -0.4665364E-02 Eh gradient norm : 0.0175865 Eh/α predicted -0.4843172E-02 ( 3.81%) displ. norm : 0.5454676 α lambda -0.4898363E-02 maximum displ.: 0.2312271 α in ANC's #13, #34, #43, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -160.6863810 -0.160686E+03 0.287E-01 0.78 0.0 T 2 -160.6852875 0.109346E-02 0.405E-01 0.84 1.0 T 3 -160.6871272 -0.183969E-02 0.123E-01 0.80 1.0 T 4 -160.6871625 -0.352665E-04 0.931E-02 0.79 1.0 T 5 -160.6871701 -0.760187E-05 0.371E-02 0.80 1.0 T 6 -160.6871843 -0.142105E-04 0.896E-03 0.80 1.2 T 7 -160.6871848 -0.490598E-06 0.451E-03 0.79 2.4 T 8 -160.6871849 -0.152029E-06 0.311E-03 0.79 3.4 T 9 -160.6871850 -0.387585E-07 0.114E-03 0.79 9.3 T 10 -160.6871850 -0.127851E-07 0.567E-04 0.79 18.8 T 11 -160.6871850 -0.441372E-08 0.414E-04 0.79 25.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.038 sec * total energy : -158.6984074 Eh change -0.9980118E-03 Eh gradient norm : 0.0315835 Eh/α predicted -0.3177899E-02 ( 218.42%) displ. norm : 0.3276948 α lambda -0.4024283E-02 maximum displ.: 0.1730250 α in ANC's #13, #22, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -160.6766202 -0.160677E+03 0.152E-01 0.77 0.0 T 2 -160.6765468 0.733353E-04 0.205E-01 0.78 1.0 T 3 -160.6767270 -0.180223E-03 0.532E-02 0.78 1.0 T 4 -160.6767285 -0.141800E-05 0.463E-02 0.78 1.0 T 5 -160.6767324 -0.391581E-05 0.153E-02 0.78 1.0 T 6 -160.6767339 -0.148266E-05 0.569E-03 0.78 1.9 T 7 -160.6767340 -0.153210E-06 0.170E-03 0.78 6.3 T 8 -160.6767340 -0.158698E-07 0.104E-03 0.78 10.2 T 9 -160.6767340 -0.636979E-08 0.801E-04 0.78 13.3 T 10 -160.6767340 -0.398580E-08 0.189E-04 0.78 56.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -158.7010405 Eh change -0.2633143E-02 Eh gradient norm : 0.0135536 Eh/α predicted -0.2228216E-02 ( -15.38%) displ. norm : 0.4399887 α lambda -0.1956851E-02 maximum displ.: 0.2651831 α in ANC's #13, #22, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -160.6700768 -0.160670E+03 0.153E-01 0.75 0.0 T 2 -160.6699514 0.125373E-03 0.222E-01 0.77 1.0 T 3 -160.6701723 -0.220843E-03 0.424E-02 0.76 1.0 T 4 -160.6701685 0.379140E-05 0.431E-02 0.76 1.0 T 5 -160.6701742 -0.575977E-05 0.101E-02 0.76 1.1 T 6 -160.6701751 -0.904261E-06 0.406E-03 0.76 2.6 T 7 -160.6701752 -0.565705E-07 0.179E-03 0.76 6.0 T 8 -160.6701752 -0.185794E-07 0.119E-03 0.76 8.9 T 9 -160.6701752 -0.642729E-09 0.685E-04 0.76 15.6 T 10 -160.6701752 -0.499460E-08 0.234E-04 0.76 45.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -158.7024321 Eh change -0.1391537E-02 Eh gradient norm : 0.0121904 Eh/α predicted -0.1167864E-02 ( -16.07%) displ. norm : 0.5211419 α lambda -0.1575581E-02 maximum displ.: 0.3133678 α in ANC's #13, #11, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -160.6683487 -0.160668E+03 0.155E-01 0.75 0.0 T 2 -160.6681915 0.157196E-03 0.219E-01 0.77 1.0 T 3 -160.6684608 -0.269315E-03 0.472E-02 0.75 1.0 T 4 -160.6684546 0.622335E-05 0.515E-02 0.75 1.0 T 5 -160.6684640 -0.945875E-05 0.120E-02 0.75 1.0 T 6 -160.6684652 -0.122450E-05 0.389E-03 0.75 2.7 T 7 -160.6684653 -0.735369E-07 0.166E-03 0.75 6.4 T 8 -160.6684653 -0.125648E-07 0.158E-03 0.75 6.8 T 9 -160.6684653 -0.976982E-08 0.574E-04 0.75 18.6 T 10 -160.6684653 -0.159503E-08 0.317E-04 0.75 33.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -158.7036748 Eh change -0.1242739E-02 Eh gradient norm : 0.0106094 Eh/α predicted -0.1001756E-02 ( -19.39%) displ. norm : 0.5844850 α lambda -0.1372048E-02 maximum displ.: 0.3351880 α in ANC's #13, #11, #22, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -160.6707899 -0.160671E+03 0.170E-01 0.71 0.0 T 2 -160.6706145 0.175406E-03 0.231E-01 0.73 1.0 T 3 -160.6709147 -0.300196E-03 0.601E-02 0.71 1.0 T 4 -160.6709060 0.865309E-05 0.656E-02 0.71 1.0 T 5 -160.6709207 -0.146281E-04 0.135E-02 0.71 1.0 T 6 -160.6709223 -0.159130E-05 0.449E-03 0.71 2.4 T 7 -160.6709223 -0.877300E-07 0.217E-03 0.71 4.9 T 8 -160.6709224 -0.486024E-07 0.150E-03 0.71 7.1 T 9 -160.6709224 -0.719345E-08 0.543E-04 0.71 19.6 T 10 -160.6709224 -0.186196E-08 0.340E-04 0.71 31.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -158.7047168 Eh change -0.1041979E-02 Eh gradient norm : 0.0079914 Eh/α predicted -0.9203958E-03 ( -11.67%) displ. norm : 0.5416822 α lambda -0.9344877E-03 maximum displ.: 0.2951479 α in ANC's #13, #11, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -160.6763346 -0.160676E+03 0.120E-01 0.70 0.0 T 2 -160.6762752 0.593280E-04 0.144E-01 0.72 1.0 T 3 -160.6763769 -0.101705E-03 0.534E-02 0.71 1.0 T 4 -160.6763724 0.449295E-05 0.495E-02 0.71 1.0 T 5 -160.6763818 -0.930419E-05 0.764E-03 0.71 1.4 T 6 -160.6763822 -0.446503E-06 0.304E-03 0.71 3.5 T 7 -160.6763822 -0.405443E-07 0.128E-03 0.71 8.4 T 8 -160.6763822 -0.758891E-08 0.117E-03 0.71 9.1 T 9 -160.6763823 -0.543366E-08 0.352E-04 0.71 30.3 T 10 -160.6763823 -0.312639E-09 0.186E-04 0.71 57.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -158.7053941 Eh change -0.6773369E-03 Eh gradient norm : 0.0070967 Eh/α predicted -0.6043522E-03 ( -10.78%) displ. norm : 0.4845881 α lambda -0.6105823E-03 maximum displ.: 0.2262400 α in ANC's #13, #11, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -160.6772930 -0.160677E+03 0.123E-01 0.67 0.0 T 2 -160.6772471 0.459181E-04 0.139E-01 0.69 1.0 T 3 -160.6773349 -0.877511E-04 0.551E-02 0.68 1.0 T 4 -160.6773312 0.363504E-05 0.484E-02 0.68 1.0 T 5 -160.6773413 -0.100400E-04 0.101E-02 0.68 1.1 T 6 -160.6773420 -0.733542E-06 0.355E-03 0.68 3.0 T 7 -160.6773420 -0.224194E-07 0.154E-03 0.68 6.9 T 8 -160.6773421 -0.235885E-07 0.127E-03 0.68 8.4 T 9 -160.6773421 -0.753957E-08 0.437E-04 0.68 24.4 T 10 -160.6773421 -0.115253E-08 0.220E-04 0.68 48.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -158.7058283 Eh change -0.4341730E-03 Eh gradient norm : 0.0066936 Eh/α predicted -0.3769846E-03 ( -13.17%) displ. norm : 0.4524170 α lambda -0.5349433E-03 maximum displ.: 0.1658436 α in ANC's #8, #6, #17, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -160.6802938 -0.160680E+03 0.104E-01 0.67 0.0 T 2 -160.6802899 0.390801E-05 0.903E-02 0.67 1.0 T 3 -160.6802990 -0.907512E-05 0.664E-02 0.67 1.0 T 4 -160.6803029 -0.395923E-05 0.333E-02 0.67 1.0 T 5 -160.6803092 -0.624037E-05 0.325E-03 0.67 3.3 T 6 -160.6803093 -0.145064E-06 0.240E-03 0.67 4.4 T 7 -160.6803093 -0.228905E-07 0.141E-03 0.67 7.6 T 8 -160.6803093 -0.622680E-08 0.423E-04 0.67 25.2 T 9 -160.6803093 -0.485971E-08 0.183E-04 0.67 58.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.038 sec * total energy : -158.7061777 Eh change -0.3493618E-03 Eh gradient norm : 0.0073284 Eh/α predicted -0.3222209E-03 ( -7.77%) displ. norm : 0.4164247 α lambda -0.4027805E-03 maximum displ.: 0.1707856 α in ANC's #8, #6, #17, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -160.6777818 -0.160678E+03 0.968E-02 0.66 0.0 T 2 -160.6777797 0.212234E-05 0.791E-02 0.67 1.0 T 3 -160.6777913 -0.115802E-04 0.568E-02 0.66 1.0 T 4 -160.6777984 -0.705869E-05 0.248E-02 0.66 1.0 T 5 -160.6778021 -0.376022E-05 0.599E-03 0.66 1.8 T 6 -160.6778024 -0.315210E-06 0.284E-03 0.66 3.8 T 7 -160.6778025 -0.288179E-07 0.103E-03 0.66 10.4 T 8 -160.6778025 -0.383116E-08 0.618E-04 0.66 17.2 T 9 -160.6778025 -0.307662E-08 0.522E-04 0.66 20.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.039 sec * total energy : -158.7064590 Eh change -0.2813198E-03 Eh gradient norm : 0.0056422 Eh/α predicted -0.2363142E-03 ( -16.00%) displ. norm : 0.3409915 α lambda -0.3125645E-03 maximum displ.: 0.1435255 α in ANC's #8, #17, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -160.6784689 -0.160678E+03 0.790E-02 0.66 0.0 T 2 -160.6784699 -0.100112E-05 0.549E-02 0.66 1.0 T 3 -160.6784645 0.543614E-05 0.617E-02 0.66 1.0 T 4 -160.6784729 -0.847297E-05 0.131E-02 0.66 1.0 T 5 -160.6784743 -0.135041E-05 0.248E-03 0.66 4.3 T 6 -160.6784743 -0.695777E-07 0.136E-03 0.66 7.8 T 7 -160.6784743 -0.607821E-08 0.107E-03 0.66 10.0 T 8 -160.6784744 -0.457356E-08 0.329E-04 0.66 32.4 T 9 -160.6784744 -0.182916E-08 0.213E-04 0.66 50.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.038 sec * total energy : -158.7066874 Eh change -0.2284434E-03 Eh gradient norm : 0.0053349 Eh/α predicted -0.1744548E-03 ( -23.63%) displ. norm : 0.3728070 α lambda -0.2685943E-03 maximum displ.: 0.1583158 α in ANC's #8, #6, #17, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -160.6771287 -0.160677E+03 0.843E-02 0.65 0.0 T 2 -160.6771302 -0.158130E-05 0.627E-02 0.66 1.0 T 3 -160.6771268 0.339999E-05 0.632E-02 0.65 1.0 T 4 -160.6771360 -0.913490E-05 0.832E-03 0.65 1.3 T 5 -160.6771371 -0.110189E-05 0.520E-03 0.65 2.0 T 6 -160.6771374 -0.273081E-06 0.160E-03 0.65 6.7 T 7 -160.6771374 -0.136961E-07 0.126E-03 0.65 8.5 T 8 -160.6771374 -0.355601E-08 0.471E-04 0.65 22.6 T 9 -160.6771374 -0.464263E-08 0.241E-04 0.65 44.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.038 sec * total energy : -158.7068781 Eh change -0.1906440E-03 Eh gradient norm : 0.0068367 Eh/α predicted -0.1529683E-03 ( -19.76%) displ. norm : 0.3488113 α lambda -0.2602687E-03 maximum displ.: 0.1495843 α in ANC's #8, #6, #17, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -160.6804692 -0.160680E+03 0.714E-02 0.65 0.0 T 2 -160.6804727 -0.351320E-05 0.497E-02 0.65 1.0 T 3 -160.6804614 0.112373E-04 0.596E-02 0.65 1.0 T 4 -160.6804774 -0.159870E-04 0.133E-02 0.65 1.0 T 5 -160.6804792 -0.179476E-05 0.503E-03 0.65 2.1 T 6 -160.6804794 -0.207745E-06 0.180E-03 0.65 5.9 T 7 -160.6804794 -0.733019E-08 0.107E-03 0.65 9.9 T 8 -160.6804794 -0.608617E-08 0.503E-04 0.65 21.2 T 9 -160.6804794 -0.247076E-08 0.353E-04 0.65 30.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -158.7070357 Eh change -0.1576074E-03 Eh gradient norm : 0.0072103 Eh/α predicted -0.1459687E-03 ( -7.38%) displ. norm : 0.3710465 α lambda -0.2138097E-03 maximum displ.: 0.1624435 α in ANC's #8, #6, #17, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -160.6793294 -0.160679E+03 0.760E-02 0.65 0.0 T 2 -160.6793341 -0.477343E-05 0.527E-02 0.65 1.0 T 3 -160.6793265 0.764639E-05 0.616E-02 0.64 1.0 T 4 -160.6793376 -0.110631E-04 0.104E-02 0.65 1.0 T 5 -160.6793395 -0.194011E-05 0.572E-03 0.65 1.9 T 6 -160.6793397 -0.228834E-06 0.154E-03 0.65 6.9 T 7 -160.6793397 -0.186184E-07 0.113E-03 0.65 9.4 T 8 -160.6793397 -0.469871E-08 0.588E-04 0.65 18.1 T 9 -160.6793398 -0.376832E-08 0.235E-04 0.65 45.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.7071761 Eh change -0.1403788E-03 Eh gradient norm : 0.0061367 Eh/α predicted -0.1216285E-03 ( -13.36%) displ. norm : 0.2905328 α lambda -0.1793856E-03 maximum displ.: 0.1291789 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -160.6811120 -0.160681E+03 0.536E-02 0.65 0.0 T 2 -160.6811126 -0.526043E-06 0.390E-02 0.65 1.0 T 3 -160.6811103 0.227278E-05 0.402E-02 0.65 1.0 T 4 -160.6811150 -0.471297E-05 0.902E-03 0.65 1.2 T 5 -160.6811158 -0.777153E-06 0.321E-03 0.65 3.3 T 6 -160.6811159 -0.795902E-07 0.971E-04 0.65 11.0 T 7 -160.6811159 -0.362226E-08 0.685E-04 0.65 15.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7073087 Eh change -0.1326286E-03 Eh gradient norm : 0.0042807 Eh/α predicted -0.9726567E-04 ( -26.66%) displ. norm : 0.3893438 α lambda -0.1810077E-03 maximum displ.: 0.1699722 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -160.6802278 -0.160680E+03 0.721E-02 0.64 0.0 T 2 -160.6802289 -0.106439E-05 0.553E-02 0.64 1.0 T 3 -160.6802274 0.144296E-05 0.525E-02 0.64 1.0 T 4 -160.6802338 -0.634060E-05 0.111E-02 0.64 1.0 T 5 -160.6802349 -0.117652E-05 0.372E-03 0.64 2.9 T 6 -160.6802350 -0.894337E-07 0.198E-03 0.64 5.4 T 7 -160.6802350 -0.138258E-07 0.104E-03 0.64 10.2 T 8 -160.6802351 -0.671554E-08 0.458E-04 0.64 23.3 T 9 -160.6802351 -0.125274E-08 0.392E-04 0.64 27.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.038 sec * total energy : -158.7074280 Eh change -0.1192715E-03 Eh gradient norm : 0.0051338 Eh/α predicted -0.1042258E-03 ( -12.61%) displ. norm : 0.2750614 α lambda -0.1424635E-03 maximum displ.: 0.1062303 α in ANC's #6, #4, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -160.6840067 -0.160684E+03 0.447E-02 0.64 0.0 T 2 -160.6840097 -0.291724E-05 0.371E-02 0.64 1.0 T 3 -160.6840108 -0.112481E-05 0.301E-02 0.64 1.0 T 4 -160.6840122 -0.143562E-05 0.689E-03 0.64 1.5 T 5 -160.6840130 -0.747704E-06 0.334E-03 0.64 3.2 T 6 -160.6840130 -0.700049E-07 0.161E-03 0.64 6.6 T 7 -160.6840130 -0.142064E-07 0.870E-04 0.64 12.3 T 8 -160.6840131 -0.265720E-08 0.321E-04 0.64 33.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -158.7074926 Eh change -0.6469334E-04 Eh gradient norm : 0.0067109 Eh/α predicted -0.7662434E-04 ( 18.44%) displ. norm : 0.3703196 α lambda -0.1286403E-03 maximum displ.: 0.1532759 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -160.6797570 -0.160680E+03 0.656E-02 0.63 0.0 T 2 -160.6797597 -0.274653E-05 0.445E-02 0.63 1.0 T 3 -160.6797496 0.101222E-04 0.558E-02 0.63 1.0 T 4 -160.6797623 -0.126535E-04 0.144E-02 0.63 1.0 T 5 -160.6797640 -0.177840E-05 0.413E-03 0.63 2.6 T 6 -160.6797642 -0.146780E-06 0.161E-03 0.63 6.6 T 7 -160.6797642 -0.962760E-08 0.934E-04 0.63 11.4 T 8 -160.6797642 -0.331457E-08 0.417E-04 0.63 25.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -158.7075702 Eh change -0.7757313E-04 Eh gradient norm : 0.0048382 Eh/α predicted -0.7314343E-04 ( -5.71%) displ. norm : 0.1806476 α lambda -0.1065296E-03 maximum displ.: 0.0731143 α in ANC's #4, #7, #1, ... * RMSD in coord.: 0.6602124 α energy gain -0.2766280E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0079991326062635E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010118 0.010240 0.010414 0.010432 0.010549 0.010579 0.010831 0.011063 0.011207 0.011257 0.011414 Highest eigenvalues 2.176000 2.180803 2.181470 2.310896 2.339608 2.351871 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -160.6813368 -0.160681E+03 0.265E-02 0.63 0.0 T 2 -160.6813376 -0.801920E-06 0.198E-02 0.63 1.0 T 3 -160.6813369 0.641706E-06 0.226E-02 0.63 1.0 T 4 -160.6813383 -0.130901E-05 0.610E-03 0.63 1.7 T 5 -160.6813387 -0.476439E-06 0.220E-03 0.63 4.8 T 6 -160.6813388 -0.318709E-07 0.739E-04 0.63 14.4 T 7 -160.6813388 -0.303018E-08 0.417E-04 0.63 25.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7076437 Eh change -0.7351794E-04 Eh gradient norm : 0.0047054 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0525693 α lambda -0.7002088E-04 maximum displ.: 0.0168685 α in ANC's #16, #10, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -160.6821982 -0.160682E+03 0.144E-02 0.63 0.0 T 2 -160.6821985 -0.248138E-06 0.122E-02 0.63 1.0 T 3 -160.6821987 -0.247991E-06 0.112E-02 0.63 1.0 T 4 -160.6821989 -0.173357E-06 0.446E-03 0.63 2.4 T 5 -160.6821992 -0.246035E-06 0.205E-03 0.63 5.2 T 6 -160.6821992 -0.263574E-07 0.585E-04 0.63 18.2 T 7 -160.6821992 -0.174509E-08 0.328E-04 0.63 32.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7076900 Eh change -0.4629065E-04 Eh gradient norm : 0.0022462 Eh/α predicted -0.3761807E-04 ( -18.74%) displ. norm : 0.1265217 α lambda -0.1188531E-03 maximum displ.: 0.0404277 α in ANC's #1, #16, #18, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -160.6836041 -0.160684E+03 0.416E-02 0.63 0.0 T 2 -160.6836008 0.334588E-05 0.466E-02 0.63 1.0 T 3 -160.6836134 -0.126062E-04 0.215E-02 0.63 1.0 T 4 -160.6836132 0.163696E-06 0.163E-02 0.62 1.0 T 5 -160.6836145 -0.128336E-05 0.439E-03 0.63 2.4 T 6 -160.6836147 -0.232961E-06 0.134E-03 0.62 8.0 T 7 -160.6836148 -0.174178E-07 0.684E-04 0.62 15.6 T 8 -160.6836148 -0.291138E-08 0.344E-04 0.62 31.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.7077193 Eh change -0.2930226E-04 Eh gradient norm : 0.0054604 Eh/α predicted -0.6037804E-04 ( 106.05%) displ. norm : 0.0945164 α lambda -0.1096609E-03 maximum displ.: 0.0326634 α in ANC's #18, #16, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -160.6836429 -0.160684E+03 0.215E-02 0.63 0.0 T 2 -160.6836420 0.872855E-06 0.210E-02 0.63 1.0 T 3 -160.6836433 -0.133130E-05 0.141E-02 0.63 1.0 T 4 -160.6836436 -0.235665E-06 0.575E-03 0.63 1.9 T 5 -160.6836439 -0.307466E-06 0.168E-03 0.63 6.4 T 6 -160.6836439 -0.128916E-07 0.784E-04 0.63 13.6 T 7 -160.6836439 -0.263046E-08 0.460E-04 0.63 23.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7077928 Eh change -0.7345526E-04 Eh gradient norm : 0.0045789 Eh/α predicted -0.5532562E-04 ( -24.68%) displ. norm : 0.1524081 α lambda -0.9198295E-04 maximum displ.: 0.0552744 α in ANC's #18, #1, #16, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -160.6826921 -0.160683E+03 0.268E-02 0.63 0.0 T 2 -160.6826924 -0.330017E-06 0.196E-02 0.63 1.0 T 3 -160.6826920 0.363728E-06 0.204E-02 0.63 1.0 T 4 -160.6826928 -0.825158E-06 0.547E-03 0.63 1.9 T 5 -160.6826931 -0.245854E-06 0.133E-03 0.63 8.0 T 6 -160.6826931 -0.168177E-07 0.712E-04 0.63 15.0 T 7 -160.6826931 -0.104782E-08 0.592E-04 0.63 18.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7078671 Eh change -0.7429273E-04 Eh gradient norm : 0.0031146 Eh/α predicted -0.4706384E-04 ( -36.65%) displ. norm : 0.3820326 α lambda -0.1755829E-03 maximum displ.: 0.1393937 α in ANC's #18, #1, #16, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -160.6802356 -0.160680E+03 0.629E-02 0.63 0.0 T 2 -160.6802380 -0.241203E-05 0.426E-02 0.63 1.0 T 3 -160.6802311 0.689338E-05 0.530E-02 0.63 1.0 T 4 -160.6802397 -0.856842E-05 0.934E-03 0.63 1.1 T 5 -160.6802415 -0.184059E-05 0.353E-03 0.63 3.0 T 6 -160.6802416 -0.916188E-07 0.144E-03 0.63 7.4 T 7 -160.6802416 -0.369465E-08 0.971E-04 0.63 11.0 T 8 -160.6802416 -0.101588E-08 0.343E-04 0.63 31.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.7079960 Eh change -0.1289351E-03 Eh gradient norm : 0.0051533 Eh/α predicted -0.1006049E-03 ( -21.97%) displ. norm : 0.3649758 α lambda -0.1535532E-03 maximum displ.: 0.1383095 α in ANC's #1, #18, #21, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -160.6782636 -0.160678E+03 0.579E-02 0.63 0.0 T 2 -160.6782647 -0.106324E-05 0.406E-02 0.63 1.0 T 3 -160.6782581 0.653513E-05 0.496E-02 0.63 1.0 T 4 -160.6782670 -0.881799E-05 0.966E-03 0.63 1.1 T 5 -160.6782688 -0.183685E-05 0.337E-03 0.63 3.2 T 6 -160.6782689 -0.103352E-06 0.120E-03 0.63 8.9 T 7 -160.6782689 -0.337096E-08 0.789E-04 0.63 13.5 T 8 -160.6782689 -0.175865E-08 0.374E-04 0.63 28.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -158.7081114 Eh change -0.1153953E-03 Eh gradient norm : 0.0077598 Eh/α predicted -0.8700720E-04 ( -24.60%) displ. norm : 0.3451303 α lambda -0.2357611E-03 maximum displ.: 0.1398798 α in ANC's #1, #18, #21, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -160.6784268 -0.160678E+03 0.559E-02 0.63 0.0 T 2 -160.6784256 0.127465E-05 0.474E-02 0.63 1.0 T 3 -160.6784276 -0.208132E-05 0.400E-02 0.63 1.0 T 4 -160.6784307 -0.304504E-05 0.994E-03 0.63 1.1 T 5 -160.6784322 -0.148052E-05 0.339E-03 0.63 3.1 T 6 -160.6784323 -0.924122E-07 0.998E-04 0.63 10.7 T 7 -160.6784323 -0.810661E-08 0.764E-04 0.63 14.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7083007 Eh change -0.1893279E-03 Eh gradient norm : 0.0080238 Eh/α predicted -0.1319223E-03 ( -30.32%) displ. norm : 0.3750413 α lambda -0.3508941E-03 maximum displ.: 0.1604954 α in ANC's #1, #18, #21, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -160.6810712 -0.160681E+03 0.637E-02 0.63 0.0 T 2 -160.6810700 0.119465E-05 0.539E-02 0.63 1.0 T 3 -160.6810722 -0.217627E-05 0.450E-02 0.63 1.0 T 4 -160.6810760 -0.380846E-05 0.125E-02 0.63 1.0 T 5 -160.6810773 -0.133119E-05 0.353E-03 0.63 3.0 T 6 -160.6810774 -0.903687E-07 0.143E-03 0.63 7.4 T 7 -160.6810775 -0.156622E-07 0.846E-04 0.63 12.6 T 8 -160.6810775 -0.196033E-08 0.349E-04 0.63 30.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -158.7085512 Eh change -0.2504986E-03 Eh gradient norm : 0.0056951 Eh/α predicted -0.2001266E-03 ( -20.11%) displ. norm : 0.5042882 α lambda -0.2570127E-03 maximum displ.: 0.2133544 α in ANC's #1, #18, #21, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -160.6786613 -0.160679E+03 0.765E-02 0.63 0.0 T 2 -160.6786646 -0.328196E-05 0.485E-02 0.63 1.0 T 3 -160.6786492 0.153172E-04 0.624E-02 0.63 1.0 T 4 -160.6786665 -0.172341E-04 0.870E-03 0.63 1.2 T 5 -160.6786677 -0.126295E-05 0.354E-03 0.63 3.0 T 6 -160.6786678 -0.595053E-07 0.132E-03 0.63 8.1 T 7 -160.6786678 -0.475922E-09 0.111E-03 0.63 9.6 T 8 -160.6786678 -0.815615E-08 0.393E-04 0.63 27.1 T 9 -160.6786678 -0.378208E-08 0.151E-04 0.63 70.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.7087124 Eh change -0.1611968E-03 Eh gradient norm : 0.0085787 Eh/α predicted -0.1611911E-03 ( -0.00%) displ. norm : 0.3366320 α lambda -0.4245311E-03 maximum displ.: 0.1432710 α in ANC's #1, #9, #29, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -160.6851505 -0.160685E+03 0.631E-02 0.64 0.0 T 2 -160.6851529 -0.239079E-05 0.422E-02 0.63 1.0 T 3 -160.6851403 0.125985E-04 0.540E-02 0.64 1.0 T 4 -160.6851558 -0.155406E-04 0.139E-02 0.64 1.0 T 5 -160.6851579 -0.208412E-05 0.362E-03 0.63 2.9 T 6 -160.6851580 -0.136699E-06 0.133E-03 0.63 8.0 T 7 -160.6851581 -0.125103E-07 0.801E-04 0.63 13.3 T 8 -160.6851580 0.548874E-08 0.531E-04 0.63 20.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.7089142 Eh change -0.2017979E-03 Eh gradient norm : 0.0062858 Eh/α predicted -0.2363200E-03 ( 17.11%) displ. norm : 0.3539072 α lambda -0.1934872E-03 maximum displ.: 0.1591356 α in ANC's #1, #18, #21, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -160.6816456 -0.160682E+03 0.533E-02 0.64 0.0 T 2 -160.6816474 -0.185662E-05 0.380E-02 0.64 1.0 T 3 -160.6816427 0.476033E-05 0.466E-02 0.63 1.0 T 4 -160.6816497 -0.702978E-05 0.930E-03 0.63 1.1 T 5 -160.6816507 -0.102229E-05 0.302E-03 0.64 3.5 T 6 -160.6816508 -0.585523E-07 0.115E-03 0.64 9.3 T 7 -160.6816508 -0.475623E-08 0.952E-04 0.64 11.2 T 8 -160.6816508 -0.955680E-09 0.380E-04 0.64 28.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.7090295 Eh change -0.1152974E-03 Eh gradient norm : 0.0050070 Eh/α predicted -0.1088623E-03 ( -5.58%) displ. norm : 0.1296933 α lambda -0.1709438E-03 maximum displ.: 0.0542507 α in ANC's #22, #1, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -160.6823296 -0.160682E+03 0.393E-02 0.64 0.0 T 2 -160.6823257 0.392281E-05 0.503E-02 0.64 1.0 T 3 -160.6823369 -0.112445E-04 0.186E-02 0.64 1.0 T 4 -160.6823365 0.381652E-06 0.152E-02 0.64 1.0 T 5 -160.6823374 -0.840124E-06 0.353E-03 0.63 3.0 T 6 -160.6823375 -0.155539E-06 0.171E-03 0.63 6.2 T 7 -160.6823376 -0.144274E-07 0.630E-04 0.63 16.9 T 8 -160.6823376 -0.178230E-08 0.400E-04 0.63 26.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -158.7091382 Eh change -0.1086504E-03 Eh gradient norm : 0.0035589 Eh/α predicted -0.8691111E-04 ( -20.01%) displ. norm : 0.1856839 α lambda -0.9743831E-04 maximum displ.: 0.0785327 α in ANC's #1, #22, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -160.6824183 -0.160682E+03 0.382E-02 0.63 0.0 T 2 -160.6824178 0.453507E-06 0.349E-02 0.63 1.0 T 3 -160.6824214 -0.352750E-05 0.223E-02 0.63 1.0 T 4 -160.6824218 -0.414803E-06 0.161E-02 0.63 1.0 T 5 -160.6824226 -0.802080E-06 0.265E-03 0.63 4.0 T 6 -160.6824227 -0.871101E-07 0.134E-03 0.63 7.9 T 7 -160.6824227 -0.835516E-08 0.473E-04 0.63 22.5 T 8 -160.6824227 -0.793506E-09 0.316E-04 0.63 33.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -158.7092072 Eh change -0.6898229E-04 Eh gradient norm : 0.0037991 Eh/α predicted -0.5039997E-04 ( -26.94%) displ. norm : 0.2162124 α lambda -0.9436127E-04 maximum displ.: 0.0888180 α in ANC's #1, #22, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -160.6831876 -0.160683E+03 0.447E-02 0.62 0.0 T 2 -160.6831877 -0.133754E-06 0.382E-02 0.63 1.0 T 3 -160.6831910 -0.327076E-05 0.258E-02 0.63 1.0 T 4 -160.6831917 -0.760862E-06 0.167E-02 0.63 1.0 T 5 -160.6831927 -0.955571E-06 0.313E-03 0.63 3.4 T 6 -160.6831928 -0.869805E-07 0.148E-03 0.63 7.2 T 7 -160.6831928 -0.105681E-07 0.528E-04 0.63 20.2 T 8 -160.6831928 -0.954884E-09 0.352E-04 0.63 30.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -158.7092683 Eh change -0.6112067E-04 Eh gradient norm : 0.0027739 Eh/α predicted -0.4938811E-04 ( -19.20%) displ. norm : 0.1686646 α lambda -0.5748275E-04 maximum displ.: 0.0721116 α in ANC's #1, #22, #15, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -160.6836030 -0.160684E+03 0.325E-02 0.62 0.0 T 2 -160.6836036 -0.600251E-06 0.268E-02 0.62 1.0 T 3 -160.6836046 -0.103234E-05 0.187E-02 0.62 1.0 T 4 -160.6836048 -0.251012E-06 0.108E-02 0.62 1.0 T 5 -160.6836052 -0.394340E-06 0.173E-03 0.62 6.2 T 6 -160.6836053 -0.237657E-07 0.849E-04 0.62 12.6 T 7 -160.6836053 -0.376914E-08 0.387E-04 0.62 27.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7093076 Eh change -0.3932969E-04 Eh gradient norm : 0.0023632 Eh/α predicted -0.2956009E-04 ( -24.84%) displ. norm : 0.1437073 α lambda -0.4644765E-04 maximum displ.: 0.0600804 α in ANC's #1, #15, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -160.6840748 -0.160684E+03 0.275E-02 0.62 0.0 T 2 -160.6840751 -0.297295E-06 0.223E-02 0.62 1.0 T 3 -160.6840757 -0.575633E-06 0.163E-02 0.62 1.0 T 4 -160.6840760 -0.261474E-06 0.752E-03 0.62 1.4 T 5 -160.6840762 -0.249931E-06 0.145E-03 0.62 7.3 T 6 -160.6840762 -0.151615E-07 0.891E-04 0.62 12.0 T 7 -160.6840762 -0.299607E-08 0.372E-04 0.62 28.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7093414 Eh change -0.3379704E-04 Eh gradient norm : 0.0020095 Eh/α predicted -0.2370467E-04 ( -29.86%) displ. norm : 0.1496000 α lambda -0.4238377E-04 maximum displ.: 0.0583117 α in ANC's #1, #8, #15, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -160.6839639 -0.160684E+03 0.279E-02 0.61 0.0 T 2 -160.6839643 -0.406030E-06 0.199E-02 0.61 1.0 T 3 -160.6839642 0.147729E-06 0.180E-02 0.61 1.0 T 4 -160.6839649 -0.732614E-06 0.574E-03 0.61 1.9 T 5 -160.6839651 -0.151297E-06 0.127E-03 0.61 8.4 T 6 -160.6839651 -0.909404E-08 0.698E-04 0.61 15.3 T 7 -160.6839651 -0.247826E-08 0.344E-04 0.61 30.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7093721 Eh change -0.3066508E-04 Eh gradient norm : 0.0021339 Eh/α predicted -0.2166770E-04 ( -29.34%) displ. norm : 0.1278801 α lambda -0.3338881E-04 maximum displ.: 0.0548268 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -160.6833684 -0.160683E+03 0.229E-02 0.61 0.0 T 2 -160.6833685 -0.968184E-07 0.163E-02 0.61 1.0 T 3 -160.6833681 0.373062E-06 0.159E-02 0.61 1.0 T 4 -160.6833690 -0.853837E-06 0.374E-03 0.61 2.8 T 5 -160.6833691 -0.103298E-06 0.135E-03 0.61 7.9 T 6 -160.6833691 -0.828962E-08 0.469E-04 0.61 22.7 T 7 -160.6833691 -0.127562E-08 0.303E-04 0.61 35.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7093963 Eh change -0.2419739E-04 Eh gradient norm : 0.0017286 Eh/α predicted -0.1697205E-04 ( -29.86%) displ. norm : 0.1815239 α lambda -0.2758862E-04 maximum displ.: 0.0759177 α in ANC's #6, #8, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -160.6830773 -0.160683E+03 0.333E-02 0.61 0.0 T 2 -160.6830774 -0.931956E-07 0.247E-02 0.61 1.0 T 3 -160.6830769 0.522231E-06 0.242E-02 0.61 1.0 T 4 -160.6830785 -0.165181E-05 0.481E-03 0.61 2.2 T 5 -160.6830787 -0.216751E-06 0.190E-03 0.61 5.6 T 6 -160.6830788 -0.157535E-07 0.511E-04 0.61 20.9 T 7 -160.6830788 -0.186409E-08 0.400E-04 0.61 26.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7094205 Eh change -0.2423645E-04 Eh gradient norm : 0.0016447 Eh/α predicted -0.1399796E-04 ( -42.24%) displ. norm : 0.1120789 α lambda -0.1964258E-04 maximum displ.: 0.0677811 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -160.6824832 -0.160682E+03 0.149E-02 0.60 0.0 T 2 -160.6824833 -0.112567E-06 0.115E-02 0.60 1.0 T 3 -160.6824833 -0.199591E-08 0.107E-02 0.60 1.0 T 4 -160.6824835 -0.202056E-06 0.245E-03 0.60 4.4 T 5 -160.6824835 -0.554868E-07 0.786E-04 0.60 13.6 T 6 -160.6824835 -0.213714E-08 0.390E-04 0.60 27.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -158.7094389 Eh change -0.1835307E-04 Eh gradient norm : 0.0020874 Eh/α predicted -0.9880296E-05 ( -46.17%) displ. norm : 0.0963073 α lambda -0.2575043E-04 maximum displ.: 0.0465755 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -160.6832922 -0.160683E+03 0.145E-02 0.60 0.0 T 2 -160.6832924 -0.233878E-06 0.108E-02 0.60 1.0 T 3 -160.6832923 0.125628E-06 0.116E-02 0.60 1.0 T 4 -160.6832926 -0.289367E-06 0.180E-03 0.60 5.9 T 5 -160.6832927 -0.629886E-07 0.140E-03 0.60 7.6 T 6 -160.6832927 -0.581764E-08 0.252E-04 0.60 42.3 T 7 -160.6832927 -0.886018E-09 0.174E-04 0.60 61.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7094581 Eh change -0.1919780E-04 Eh gradient norm : 0.0015000 Eh/α predicted -0.1299741E-04 ( -32.30%) displ. norm : 0.1776020 α lambda -0.2290527E-04 maximum displ.: 0.1023673 α in ANC's #1, #2, #8, ... * RMSD in coord.: 0.3734764 α energy gain -0.1887838E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0073456037552608E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010105 0.010219 0.010364 0.010414 0.010498 0.010578 0.010784 0.010999 0.011167 0.011258 0.011472 Highest eigenvalues 2.176827 2.180972 2.183069 2.313600 2.330770 2.345560 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -160.6841151 -0.160684E+03 0.227E-02 0.60 0.0 T 2 -160.6841148 0.247120E-06 0.201E-02 0.60 1.0 T 3 -160.6841155 -0.631118E-06 0.146E-02 0.60 1.0 T 4 -160.6841158 -0.306284E-06 0.564E-03 0.60 1.9 T 5 -160.6841160 -0.212878E-06 0.137E-03 0.60 7.8 T 6 -160.6841160 -0.173526E-07 0.362E-04 0.60 29.4 T 7 -160.6841160 -0.186083E-08 0.253E-04 0.60 42.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7094790 Eh change -0.2095390E-04 Eh gradient norm : 0.0016167 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0320074 α lambda -0.1078138E-04 maximum displ.: 0.0183935 α in ANC's #1, #2, #40, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -160.6838327 -0.160684E+03 0.105E-02 0.61 0.0 T 2 -160.6838326 0.955131E-07 0.104E-02 0.61 1.0 T 3 -160.6838331 -0.481413E-06 0.569E-03 0.61 1.9 T 4 -160.6838331 0.190388E-07 0.390E-03 0.61 2.7 T 5 -160.6838332 -0.112533E-06 0.111E-03 0.61 9.6 T 6 -160.6838332 -0.133657E-07 0.251E-04 0.61 42.4 T 7 -160.6838332 -0.637471E-09 0.232E-04 0.61 45.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7094879 Eh change -0.8926125E-05 Eh gradient norm : 0.0010112 Eh/α predicted -0.5535689E-05 ( -37.98%) displ. norm : 0.0754299 α lambda -0.1818181E-04 maximum displ.: 0.0450235 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -160.6832288 -0.160683E+03 0.190E-02 0.61 0.0 T 2 -160.6832286 0.236365E-06 0.212E-02 0.60 1.0 T 3 -160.6832310 -0.239458E-05 0.115E-02 0.60 1.0 T 4 -160.6832308 0.161812E-06 0.485E-03 0.60 2.2 T 5 -160.6832313 -0.437878E-06 0.226E-03 0.60 4.7 T 6 -160.6832313 -0.750599E-07 0.633E-04 0.60 16.8 T 7 -160.6832313 -0.359168E-08 0.486E-04 0.60 21.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7094807 Eh change 0.7229632E-05 Eh gradient norm : 0.0027066 Eh/α predicted -0.9116252E-05 (-226.10%) displ. norm : 0.0207054 α lambda -0.2755944E-04 maximum displ.: 0.0089796 α in ANC's #1, #10, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -160.6833427 -0.160683E+03 0.748E-03 0.60 0.0 T 2 -160.6833425 0.142617E-06 0.834E-03 0.60 1.3 T 3 -160.6833430 -0.483814E-06 0.439E-03 0.60 2.4 T 4 -160.6833431 -0.334289E-07 0.238E-03 0.60 4.5 T 5 -160.6833431 -0.232471E-07 0.970E-04 0.60 11.0 T 6 -160.6833431 -0.907997E-08 0.311E-04 0.60 34.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7094985 Eh change -0.1781618E-04 Eh gradient norm : 0.0015368 Eh/α predicted -0.1378703E-04 ( -22.62%) displ. norm : 0.0337400 α lambda -0.1181072E-04 maximum displ.: 0.0206145 α in ANC's #1, #2, #50, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -160.6838021 -0.160684E+03 0.863E-03 0.61 0.0 T 2 -160.6838023 -0.203525E-06 0.771E-03 0.61 1.4 T 3 -160.6838026 -0.287300E-06 0.637E-03 0.61 1.7 T 4 -160.6838027 -0.105749E-06 0.246E-03 0.61 4.3 T 5 -160.6838027 -0.566318E-07 0.106E-03 0.61 10.0 T 6 -160.6838028 -0.125428E-07 0.352E-04 0.61 30.3 T 7 -160.6838028 -0.137683E-08 0.229E-04 0.61 46.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7095060 Eh change -0.7510697E-05 Eh gradient norm : 0.0008458 Eh/α predicted -0.5909187E-05 ( -21.32%) displ. norm : 0.0383461 α lambda -0.4758401E-05 maximum displ.: 0.0280022 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -160.6837742 -0.160684E+03 0.461E-03 0.61 0.0 T 2 -160.6837742 0.118600E-07 0.430E-03 0.61 2.5 T 3 -160.6837743 -0.446544E-07 0.297E-03 0.61 3.6 T 4 -160.6837743 -0.107625E-07 0.135E-03 0.61 7.9 T 5 -160.6837743 -0.112128E-07 0.307E-04 0.61 34.8 T 6 -160.6837743 -0.108810E-08 0.132E-04 0.61 80.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -158.7095125 Eh change -0.6490028E-05 Eh gradient norm : 0.0005482 Eh/α predicted -0.2383350E-05 ( -63.28%) displ. norm : 0.0809288 α lambda -0.9528450E-05 maximum displ.: 0.0551947 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -160.6837737 -0.160684E+03 0.891E-03 0.61 0.0 T 2 -160.6837736 0.716147E-07 0.857E-03 0.61 1.2 T 3 -160.6837739 -0.231415E-06 0.591E-03 0.61 1.8 T 4 -160.6837739 0.906340E-09 0.247E-03 0.61 4.3 T 5 -160.6837739 -0.881272E-07 0.723E-04 0.61 14.7 T 6 -160.6837739 -0.521368E-08 0.188E-04 0.61 56.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7095243 Eh change -0.1174247E-04 Eh gradient norm : 0.0004030 Eh/α predicted -0.4780402E-05 ( -59.29%) displ. norm : 0.1279277 α lambda -0.1113627E-04 maximum displ.: 0.0850906 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -160.6837120 -0.160684E+03 0.133E-02 0.61 0.0 T 2 -160.6837120 0.143745E-07 0.115E-02 0.61 1.0 T 3 -160.6837123 -0.221271E-06 0.895E-03 0.61 1.2 T 4 -160.6837123 -0.729141E-07 0.351E-03 0.61 3.0 T 5 -160.6837124 -0.118336E-06 0.835E-04 0.61 12.8 T 6 -160.6837125 -0.108432E-07 0.300E-04 0.61 35.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -158.7095394 Eh change -0.1514490E-04 Eh gradient norm : 0.0007886 Eh/α predicted -0.5610745E-05 ( -62.95%) displ. norm : 0.2026291 α lambda -0.1663124E-04 maximum displ.: 0.1331857 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -160.6836300 -0.160684E+03 0.207E-02 0.61 0.0 T 2 -160.6836300 -0.283454E-07 0.172E-02 0.61 1.0 T 3 -160.6836303 -0.330074E-06 0.142E-02 0.61 1.0 T 4 -160.6836306 -0.274257E-06 0.440E-03 0.61 2.4 T 5 -160.6836308 -0.242520E-06 0.146E-03 0.61 7.3 T 6 -160.6836308 -0.208891E-07 0.354E-04 0.61 30.1 T 7 -160.6836308 -0.512671E-09 0.309E-04 0.61 34.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7095625 Eh change -0.2311253E-04 Eh gradient norm : 0.0009627 Eh/α predicted -0.8471856E-05 ( -63.35%) displ. norm : 0.3143479 α lambda -0.2520900E-04 maximum displ.: 0.2065775 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -160.6835045 -0.160684E+03 0.316E-02 0.61 0.0 T 2 -160.6835046 -0.143332E-06 0.256E-02 0.62 1.0 T 3 -160.6835052 -0.621046E-06 0.215E-02 0.61 1.0 T 4 -160.6835059 -0.696254E-06 0.663E-03 0.61 1.6 T 5 -160.6835064 -0.492587E-06 0.211E-03 0.61 5.1 T 6 -160.6835065 -0.428138E-07 0.548E-04 0.61 19.5 T 7 -160.6835065 -0.182979E-08 0.459E-04 0.61 23.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7095958 Eh change -0.3322616E-04 Eh gradient norm : 0.0008655 Eh/α predicted -0.1315809E-04 ( -60.40%) displ. norm : 0.3820083 α lambda -0.2772208E-04 maximum displ.: 0.2521430 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -160.6834066 -0.160683E+03 0.366E-02 0.62 0.0 T 2 -160.6834067 -0.128766E-06 0.296E-02 0.62 1.0 T 3 -160.6834075 -0.804714E-06 0.252E-02 0.62 1.0 T 4 -160.6834086 -0.106818E-05 0.818E-03 0.62 1.3 T 5 -160.6834093 -0.736964E-06 0.254E-03 0.62 4.2 T 6 -160.6834094 -0.662107E-07 0.605E-04 0.62 17.6 T 7 -160.6834094 -0.103910E-09 0.514E-04 0.62 20.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7096326 Eh change -0.3687986E-04 Eh gradient norm : 0.0006996 Eh/α predicted -0.1476030E-04 ( -59.98%) displ. norm : 0.4241150 α lambda -0.2885208E-04 maximum displ.: 0.2817416 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -160.6833624 -0.160683E+03 0.393E-02 0.62 0.0 T 2 -160.6833628 -0.350315E-06 0.302E-02 0.62 1.0 T 3 -160.6833629 -0.861058E-07 0.280E-02 0.62 1.0 T 4 -160.6833646 -0.169159E-05 0.884E-03 0.62 1.2 T 5 -160.6833653 -0.757954E-06 0.269E-03 0.62 4.0 T 6 -160.6833654 -0.696558E-07 0.700E-04 0.62 15.2 T 7 -160.6833654 -0.112442E-08 0.502E-04 0.62 21.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7096724 Eh change -0.3979544E-04 Eh gradient norm : 0.0006799 Eh/α predicted -0.1558175E-04 ( -60.85%) displ. norm : 0.4438220 α lambda -0.3091876E-04 maximum displ.: 0.2966600 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -160.6833826 -0.160683E+03 0.398E-02 0.62 0.0 T 2 -160.6833827 -0.172654E-06 0.305E-02 0.63 1.0 T 3 -160.6833826 0.178672E-06 0.296E-02 0.62 1.0 T 4 -160.6833846 -0.203517E-05 0.918E-03 0.62 1.2 T 5 -160.6833855 -0.888505E-06 0.248E-03 0.62 4.3 T 6 -160.6833856 -0.752025E-07 0.657E-04 0.62 16.2 T 7 -160.6833856 0.150209E-08 0.544E-04 0.62 19.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -158.7097140 Eh change -0.4160994E-04 Eh gradient norm : 0.0008359 Eh/α predicted -0.1681291E-04 ( -59.59%) displ. norm : 0.4290142 α lambda -0.3059789E-04 maximum displ.: 0.2881913 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -160.6835068 -0.160684E+03 0.379E-02 0.62 0.0 T 2 -160.6835072 -0.350754E-06 0.271E-02 0.63 1.0 T 3 -160.6835059 0.129988E-05 0.290E-02 0.62 1.0 T 4 -160.6835084 -0.250543E-05 0.806E-03 0.62 1.3 T 5 -160.6835090 -0.645830E-06 0.229E-03 0.62 4.6 T 6 -160.6835091 -0.547347E-07 0.729E-04 0.62 14.6 T 7 -160.6835091 -0.995556E-09 0.522E-04 0.62 20.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7097541 Eh change -0.4006306E-04 Eh gradient norm : 0.0009117 Eh/α predicted -0.1655168E-04 ( -58.69%) displ. norm : 0.4144358 α lambda -0.3035439E-04 maximum displ.: 0.2795722 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -160.6835803 -0.160684E+03 0.372E-02 0.62 0.0 T 2 -160.6835807 -0.377901E-06 0.260E-02 0.63 1.0 T 3 -160.6835793 0.136008E-05 0.276E-02 0.62 1.0 T 4 -160.6835817 -0.233540E-05 0.878E-03 0.62 1.2 T 5 -160.6835822 -0.577937E-06 0.204E-03 0.62 5.2 T 6 -160.6835823 -0.467458E-07 0.832E-04 0.62 12.8 T 7 -160.6835823 -0.562977E-09 0.517E-04 0.62 20.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7097941 Eh change -0.3999989E-04 Eh gradient norm : 0.0009737 Eh/α predicted -0.1633817E-04 ( -59.15%) displ. norm : 0.4677077 α lambda -0.3581039E-04 maximum displ.: 0.3153901 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -160.6836861 -0.160684E+03 0.424E-02 0.62 0.0 T 2 -160.6836868 -0.613583E-06 0.282E-02 0.63 1.0 T 3 -160.6836839 0.284393E-05 0.337E-02 0.62 1.0 T 4 -160.6836876 -0.365977E-05 0.630E-03 0.62 1.7 T 5 -160.6836880 -0.464320E-06 0.212E-03 0.62 5.0 T 6 -160.6836881 -0.368811E-07 0.803E-04 0.62 13.3 T 7 -160.6836881 -0.104930E-08 0.599E-04 0.62 17.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7098404 Eh change -0.4631076E-04 Eh gradient norm : 0.0010079 Eh/α predicted -0.1964640E-04 ( -57.58%) displ. norm : 0.5183133 α lambda -0.3772463E-04 maximum displ.: 0.3491005 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -160.6832960 -0.160683E+03 0.496E-02 0.62 0.0 T 2 -160.6832970 -0.101813E-05 0.332E-02 0.62 1.0 T 3 -160.6832956 0.136092E-05 0.320E-02 0.62 1.0 T 4 -160.6832982 -0.259545E-05 0.105E-02 0.62 1.0 T 5 -160.6832987 -0.500448E-06 0.180E-03 0.62 5.9 T 6 -160.6832987 -0.354757E-07 0.992E-04 0.62 10.7 T 7 -160.6832987 -0.341532E-08 0.779E-04 0.62 13.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7098885 Eh change -0.4813517E-04 Eh gradient norm : 0.0007763 Eh/α predicted -0.2111431E-04 ( -56.14%) displ. norm : 0.5208998 α lambda -0.3504828E-04 maximum displ.: 0.3498382 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -160.6833344 -0.160683E+03 0.526E-02 0.62 0.0 T 2 -160.6833355 -0.119112E-05 0.347E-02 0.62 1.0 T 3 -160.6833338 0.178313E-05 0.356E-02 0.62 1.0 T 4 -160.6833365 -0.271451E-05 0.114E-02 0.62 1.0 T 5 -160.6833371 -0.607499E-06 0.175E-03 0.62 6.1 T 6 -160.6833371 -0.318612E-07 0.730E-04 0.62 14.6 T 7 -160.6833371 0.684594E-09 0.698E-04 0.62 15.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7099332 Eh change -0.4465009E-04 Eh gradient norm : 0.0009492 Eh/α predicted -0.1963753E-04 ( -56.02%) displ. norm : 0.5056476 α lambda -0.3201054E-04 maximum displ.: 0.3391526 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -160.6831153 -0.160683E+03 0.531E-02 0.62 0.0 T 2 -160.6831167 -0.141199E-05 0.349E-02 0.62 1.0 T 3 -160.6831153 0.138373E-05 0.340E-02 0.62 1.0 T 4 -160.6831177 -0.235757E-05 0.113E-02 0.62 1.0 T 5 -160.6831183 -0.628187E-06 0.176E-03 0.62 6.1 T 6 -160.6831184 -0.351332E-07 0.726E-04 0.62 14.7 T 7 -160.6831184 -0.942720E-09 0.693E-04 0.62 15.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7099729 Eh change -0.3970075E-04 Eh gradient norm : 0.0014192 Eh/α predicted -0.1782519E-04 ( -55.10%) displ. norm : 0.4698874 α lambda -0.3146084E-04 maximum displ.: 0.3141579 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -160.6833279 -0.160683E+03 0.524E-02 0.62 0.0 T 2 -160.6833292 -0.125761E-05 0.347E-02 0.62 1.0 T 3 -160.6833282 0.966052E-06 0.324E-02 0.62 1.0 T 4 -160.6833303 -0.203498E-05 0.114E-02 0.62 1.0 T 5 -160.6833309 -0.622930E-06 0.172E-03 0.62 6.2 T 6 -160.6833309 -0.340488E-07 0.750E-04 0.62 14.2 T 7 -160.6833309 -0.347615E-08 0.739E-04 0.62 14.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7100083 Eh change -0.3541433E-04 Eh gradient norm : 0.0018204 Eh/α predicted -0.1727644E-04 ( -51.22%) displ. norm : 0.3893983 α lambda -0.2687030E-04 maximum displ.: 0.2610772 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -160.6835033 -0.160684E+03 0.433E-02 0.62 0.0 T 2 -160.6835042 -0.919675E-06 0.287E-02 0.62 1.0 T 3 -160.6835032 0.101711E-05 0.291E-02 0.62 1.0 T 4 -160.6835048 -0.162357E-05 0.890E-03 0.62 1.2 T 5 -160.6835054 -0.584256E-06 0.144E-03 0.62 7.4 T 6 -160.6835054 -0.295427E-07 0.656E-04 0.62 16.3 T 7 -160.6835054 -0.219094E-08 0.650E-04 0.62 16.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7100388 Eh change -0.3046720E-04 Eh gradient norm : 0.0012175 Eh/α predicted -0.1434375E-04 ( -52.92%) displ. norm : 0.3454885 α lambda -0.2367571E-04 maximum displ.: 0.2344955 α in ANC's #2, #1, #15, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -160.6839826 -0.160684E+03 0.385E-02 0.62 0.0 T 2 -160.6839830 -0.462202E-06 0.269E-02 0.62 1.0 T 3 -160.6839822 0.823692E-06 0.280E-02 0.62 1.0 T 4 -160.6839836 -0.143824E-05 0.812E-03 0.62 1.3 T 5 -160.6839842 -0.522718E-06 0.139E-03 0.62 7.7 T 6 -160.6839842 -0.276746E-07 0.858E-04 0.62 12.4 T 7 -160.6839842 -0.652534E-09 0.735E-04 0.62 14.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7100665 Eh change -0.2771656E-04 Eh gradient norm : 0.0009768 Eh/α predicted -0.1246965E-04 ( -55.01%) displ. norm : 0.3453011 α lambda -0.2314200E-04 maximum displ.: 0.2360241 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -160.6835631 -0.160684E+03 0.381E-02 0.61 0.0 T 2 -160.6835634 -0.310845E-06 0.275E-02 0.62 1.0 T 3 -160.6835626 0.855396E-06 0.280E-02 0.61 1.0 T 4 -160.6835642 -0.166092E-05 0.834E-03 0.61 1.3 T 5 -160.6835648 -0.541960E-06 0.148E-03 0.61 7.2 T 6 -160.6835648 -0.303044E-07 0.932E-04 0.61 11.4 T 7 -160.6835648 -0.577359E-09 0.695E-04 0.61 15.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7100933 Eh change -0.2678987E-04 Eh gradient norm : 0.0010016 Eh/α predicted -0.1218702E-04 ( -54.51%) displ. norm : 0.3103687 α lambda -0.2032052E-04 maximum displ.: 0.2121073 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -160.6836522 -0.160684E+03 0.337E-02 0.62 0.0 T 2 -160.6836518 0.383834E-06 0.285E-02 0.62 1.0 T 3 -160.6836524 -0.571154E-06 0.240E-02 0.62 1.0 T 4 -160.6836535 -0.115013E-05 0.518E-03 0.62 2.1 T 5 -160.6836539 -0.380734E-06 0.169E-03 0.62 6.3 T 6 -160.6836540 -0.295146E-07 0.760E-04 0.62 14.0 T 7 -160.6836540 -0.202442E-08 0.538E-04 0.62 19.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -158.7101165 Eh change -0.2319565E-04 Eh gradient norm : 0.0010872 Eh/α predicted -0.1059706E-04 ( -54.31%) displ. norm : 0.3008816 α lambda -0.1880867E-04 maximum displ.: 0.2044711 α in ANC's #2, #1, #10, ... * RMSD in coord.: 0.7294387 α energy gain -0.6584219E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0072056292583710E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010103 0.010246 0.010395 0.010445 0.010515 0.010615 0.010767 0.011033 0.011061 0.011266 0.011355 Highest eigenvalues 2.177965 2.179741 2.182400 2.315227 2.329748 2.348465 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -160.6837392 -0.160684E+03 0.334E-02 0.62 0.0 T 2 -160.6837378 0.141166E-05 0.321E-02 0.62 1.0 T 3 -160.6837401 -0.230752E-05 0.214E-02 0.62 1.0 T 4 -160.6837407 -0.593520E-06 0.711E-03 0.62 1.5 T 5 -160.6837412 -0.492027E-06 0.139E-03 0.62 7.7 T 6 -160.6837412 -0.321319E-07 0.696E-04 0.62 15.3 T 7 -160.6837412 0.837304E-09 0.576E-04 0.62 18.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -158.7101384 Eh change -0.2188642E-04 Eh gradient norm : 0.0011935 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0272578 α lambda -0.6471991E-05 maximum displ.: 0.0103692 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -160.6838839 -0.160684E+03 0.759E-03 0.62 0.0 T 2 -160.6838840 -0.130341E-06 0.501E-03 0.62 2.1 T 3 -160.6838840 0.480097E-07 0.527E-03 0.62 2.0 T 4 -160.6838840 -0.737813E-07 0.153E-03 0.62 7.0 T 5 -160.6838841 -0.302139E-07 0.353E-04 0.62 30.2 T 6 -160.6838841 -0.575170E-09 0.171E-04 0.62 62.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7101463 Eh change -0.7886888E-05 Eh gradient norm : 0.0006490 Eh/α predicted -0.3486253E-05 ( -55.80%) displ. norm : 0.1198674 α lambda -0.2201496E-04 maximum displ.: 0.0470329 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -160.6841159 -0.160684E+03 0.315E-02 0.61 0.0 T 2 -160.6841153 0.573624E-06 0.254E-02 0.62 1.0 T 3 -160.6841160 -0.665126E-06 0.233E-02 0.61 1.0 T 4 -160.6841177 -0.172872E-05 0.116E-02 0.61 1.0 T 5 -160.6841184 -0.647833E-06 0.159E-03 0.62 6.7 T 6 -160.6841184 -0.341229E-07 0.918E-04 0.62 11.6 T 7 -160.6841184 -0.116845E-07 0.538E-04 0.62 19.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7101511 Eh change -0.4799182E-05 Eh gradient norm : 0.0034724 Eh/α predicted -0.1108423E-04 ( 130.96%) displ. norm : 0.0869047 α lambda -0.3640031E-04 maximum displ.: 0.0363345 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -160.6840807 -0.160684E+03 0.231E-02 0.62 0.0 T 2 -160.6840810 -0.278086E-06 0.165E-02 0.62 1.0 T 3 -160.6840805 0.424116E-06 0.170E-02 0.62 1.0 T 4 -160.6840816 -0.109174E-05 0.357E-03 0.62 3.0 T 5 -160.6840819 -0.224792E-06 0.187E-03 0.62 5.7 T 6 -160.6840819 -0.136308E-07 0.455E-04 0.62 23.4 T 7 -160.6840819 -0.220922E-08 0.299E-04 0.62 35.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7101690 Eh change -0.1790692E-04 Eh gradient norm : 0.0043338 Eh/α predicted -0.1833796E-04 ( 2.41%) displ. norm : 0.1250311 α lambda -0.7760557E-04 maximum displ.: 0.0547239 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -160.6833477 -0.160683E+03 0.314E-02 0.63 0.0 T 2 -160.6833481 -0.425918E-06 0.250E-02 0.63 1.0 T 3 -160.6833486 -0.546857E-06 0.229E-02 0.63 1.0 T 4 -160.6833498 -0.114405E-05 0.625E-03 0.63 1.7 T 5 -160.6833503 -0.541288E-06 0.227E-03 0.63 4.7 T 6 -160.6833504 -0.228366E-07 0.110E-03 0.63 9.7 T 7 -160.6833504 -0.781776E-08 0.623E-04 0.63 17.1 T 8 -160.6833504 -0.165360E-08 0.209E-04 0.63 50.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -158.7101120 Eh change 0.5697994E-04 Eh gradient norm : 0.0043454 Eh/α predicted -0.3941278E-04 (-169.17%) displ. norm : 0.0883930 α lambda -0.1034733E-03 maximum displ.: 0.0327845 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -160.6839283 -0.160684E+03 0.264E-02 0.62 0.0 T 2 -160.6839290 -0.622376E-06 0.181E-02 0.62 1.0 T 3 -160.6839285 0.493576E-06 0.190E-02 0.62 1.0 T 4 -160.6839298 -0.134411E-05 0.481E-03 0.62 2.2 T 5 -160.6839303 -0.461533E-06 0.203E-03 0.62 5.3 T 6 -160.6839303 -0.257728E-07 0.696E-04 0.62 15.3 T 7 -160.6839303 -0.201337E-08 0.451E-04 0.62 23.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7101745 Eh change -0.6252780E-04 Eh gradient norm : 0.0012247 Eh/α predicted -0.5214146E-04 ( -16.61%) displ. norm : 0.0254231 α lambda -0.1079903E-04 maximum displ.: 0.0084750 α in ANC's #42, #28, #10, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -160.6839544 -0.160684E+03 0.781E-03 0.62 0.0 T 2 -160.6839545 -0.247152E-07 0.731E-03 0.62 1.5 T 3 -160.6839547 -0.215742E-06 0.457E-03 0.62 2.3 T 4 -160.6839547 0.120745E-07 0.142E-03 0.62 7.5 T 5 -160.6839547 -0.660541E-07 0.658E-04 0.62 16.2 T 6 -160.6839547 -0.546800E-08 0.191E-04 0.62 55.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.7101816 Eh change -0.7097549E-05 Eh gradient norm : 0.0007347 Eh/α predicted -0.5402481E-05 ( -23.88%) displ. norm : 0.0414958 α lambda -0.3981496E-05 maximum displ.: 0.0224818 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -160.6839523 -0.160684E+03 0.813E-03 0.62 0.0 T 2 -160.6839522 0.502515E-07 0.685E-03 0.62 1.6 T 3 -160.6839523 -0.664196E-07 0.556E-03 0.62 1.9 T 4 -160.6839524 -0.706739E-07 0.261E-03 0.62 4.1 T 5 -160.6839524 -0.284808E-07 0.375E-04 0.62 28.4 T 6 -160.6839524 -0.196877E-08 0.215E-04 0.62 49.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.7101867 Eh change -0.5055310E-05 Eh gradient norm : 0.0004382 Eh/α predicted -0.1994467E-05 ( -60.55%) displ. norm : 0.1215601 α lambda -0.1000101E-04 maximum displ.: 0.0642057 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -160.6839197 -0.160684E+03 0.233E-02 0.62 0.0 T 2 -160.6839197 -0.764356E-07 0.158E-02 0.62 1.0 T 3 -160.6839188 0.925448E-06 0.184E-02 0.62 1.0 T 4 -160.6839201 -0.131040E-05 0.439E-03 0.62 2.4 T 5 -160.6839202 -0.917434E-07 0.892E-04 0.62 11.9 T 6 -160.6839202 -0.542030E-08 0.509E-04 0.62 20.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -158.7101982 Eh change -0.1155126E-04 Eh gradient norm : 0.0008456 Eh/α predicted -0.5035173E-05 ( -56.41%) displ. norm : 0.1871009 α lambda -0.1120497E-04 maximum displ.: 0.0979131 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -160.6835850 -0.160684E+03 0.352E-02 0.62 0.0 T 2 -160.6835848 0.193974E-06 0.245E-02 0.62 1.0 T 3 -160.6835828 0.202175E-05 0.280E-02 0.62 1.0 T 4 -160.6835859 -0.307021E-05 0.856E-03 0.62 1.2 T 5 -160.6835861 -0.261974E-06 0.120E-03 0.62 8.9 T 6 -160.6835861 -0.124885E-07 0.823E-04 0.62 13.0 T 7 -160.6835861 -0.340248E-08 0.429E-04 0.62 24.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7102113 Eh change -0.1303918E-04 Eh gradient norm : 0.0012138 Eh/α predicted -0.5692475E-05 ( -56.34%) displ. norm : 0.2176052 α lambda -0.1120915E-04 maximum displ.: 0.1126712 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -160.6834224 -0.160683E+03 0.401E-02 0.62 0.0 T 2 -160.6834222 0.142805E-06 0.271E-02 0.62 1.0 T 3 -160.6834186 0.362542E-05 0.336E-02 0.62 1.0 T 4 -160.6834233 -0.471487E-05 0.786E-03 0.62 1.4 T 5 -160.6834236 -0.246361E-06 0.115E-03 0.62 9.2 T 6 -160.6834236 -0.111762E-07 0.873E-04 0.62 12.2 T 7 -160.6834236 -0.344008E-08 0.485E-04 0.62 22.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -158.7102245 Eh change -0.1327331E-04 Eh gradient norm : 0.0014100 Eh/α predicted -0.5723572E-05 ( -56.88%) displ. norm : 0.2756544 α lambda -0.1441739E-04 maximum displ.: 0.1418384 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -160.6833351 -0.160683E+03 0.498E-02 0.63 0.0 T 2 -160.6833352 -0.931781E-07 0.326E-02 0.63 1.0 T 3 -160.6833291 0.611012E-05 0.424E-02 0.63 1.0 T 4 -160.6833364 -0.736753E-05 0.710E-03 0.63 1.5 T 5 -160.6833367 -0.228847E-06 0.139E-03 0.63 7.7 T 6 -160.6833367 -0.112119E-07 0.999E-04 0.63 10.7 T 7 -160.6833367 -0.510417E-08 0.659E-04 0.63 16.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -158.7102401 Eh change -0.1556582E-04 Eh gradient norm : 0.0013527 Eh/α predicted -0.7456822E-05 ( -52.09%) displ. norm : 0.1817690 α lambda -0.1229343E-04 maximum displ.: 0.0977725 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -160.6838940 -0.160684E+03 0.324E-02 0.63 0.0 T 2 -160.6838942 -0.181030E-06 0.202E-02 0.63 1.0 T 3 -160.6838910 0.315267E-05 0.277E-02 0.63 1.0 T 4 -160.6838945 -0.347240E-05 0.310E-03 0.63 3.4 T 5 -160.6838946 -0.897527E-07 0.988E-04 0.63 10.8 T 6 -160.6838946 -0.538734E-08 0.542E-04 0.63 19.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -158.7102546 Eh change -0.1455677E-04 Eh gradient norm : 0.0007660 Eh/α predicted -0.6237315E-05 ( -57.15%) displ. norm : 0.2367773 α lambda -0.1722902E-04 maximum displ.: 0.1296909 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -160.6841093 -0.160684E+03 0.435E-02 0.63 0.0 T 2 -160.6841096 -0.270625E-06 0.281E-02 0.63 1.0 T 3 -160.6841057 0.389595E-05 0.346E-02 0.63 1.0 T 4 -160.6841103 -0.466080E-05 0.510E-03 0.63 2.1 T 5 -160.6841105 -0.205902E-06 0.148E-03 0.63 7.2 T 6 -160.6841105 -0.147678E-07 0.851E-04 0.63 12.5 T 7 -160.6841105 -0.291928E-08 0.569E-04 0.63 18.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7102746 Eh change -0.1994532E-04 Eh gradient norm : 0.0008496 Eh/α predicted -0.8831421E-05 ( -55.72%) displ. norm : 0.2130041 α lambda -0.1728983E-04 maximum displ.: 0.1175430 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -160.6841449 -0.160684E+03 0.407E-02 0.63 0.0 T 2 -160.6841454 -0.453022E-06 0.268E-02 0.63 1.0 T 3 -160.6841430 0.234018E-05 0.297E-02 0.63 1.0 T 4 -160.6841462 -0.318354E-05 0.527E-03 0.63 2.0 T 5 -160.6841464 -0.248784E-06 0.145E-03 0.63 7.4 T 6 -160.6841465 -0.164275E-07 0.771E-04 0.63 13.8 T 7 -160.6841465 -0.182240E-08 0.640E-04 0.63 16.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7102928 Eh change -0.1818927E-04 Eh gradient norm : 0.0012061 Eh/α predicted -0.8819629E-05 ( -51.51%) displ. norm : 0.1977550 α lambda -0.1447886E-04 maximum displ.: 0.1107923 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -160.6837405 -0.160684E+03 0.388E-02 0.63 0.0 T 2 -160.6837402 0.304943E-06 0.298E-02 0.63 1.0 T 3 -160.6837404 -0.230777E-06 0.254E-02 0.63 1.0 T 4 -160.6837418 -0.145960E-05 0.814E-03 0.63 1.3 T 5 -160.6837423 -0.413174E-06 0.179E-03 0.63 5.9 T 6 -160.6837423 -0.286917E-07 0.104E-03 0.63 10.3 T 7 -160.6837423 -0.226032E-08 0.501E-04 0.63 21.3 T 8 -160.6837423 -0.167111E-08 0.260E-04 0.63 40.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103088 Eh change -0.1599310E-04 Eh gradient norm : 0.0011356 Eh/α predicted -0.7370202E-05 ( -53.92%) displ. norm : 0.1996777 α lambda -0.1456751E-04 maximum displ.: 0.1125761 α in ANC's #2, #15, #8, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -160.6836006 -0.160684E+03 0.382E-02 0.62 0.0 T 2 -160.6836006 -0.471174E-07 0.284E-02 0.62 1.0 T 3 -160.6836006 -0.277058E-07 0.244E-02 0.62 1.0 T 4 -160.6836018 -0.119435E-05 0.789E-03 0.62 1.4 T 5 -160.6836022 -0.376414E-06 0.161E-03 0.62 6.6 T 6 -160.6836022 -0.230805E-07 0.101E-03 0.62 10.5 T 7 -160.6836022 -0.193563E-08 0.555E-04 0.62 19.2 T 8 -160.6836022 -0.202019E-08 0.237E-04 0.62 45.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103246 Eh change -0.1580351E-04 Eh gradient norm : 0.0010017 Eh/α predicted -0.7417634E-05 ( -53.06%) displ. norm : 0.1750400 α lambda -0.1207088E-04 maximum displ.: 0.1016372 α in ANC's #2, #8, #15, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -160.6836374 -0.160684E+03 0.313E-02 0.62 0.0 T 2 -160.6836376 -0.163905E-06 0.215E-02 0.62 1.0 T 3 -160.6836370 0.638921E-06 0.213E-02 0.62 1.0 T 4 -160.6836381 -0.114090E-05 0.581E-03 0.62 1.8 T 5 -160.6836383 -0.213657E-06 0.111E-03 0.62 9.6 T 6 -160.6836383 -0.116528E-07 0.829E-04 0.62 12.9 T 7 -160.6836383 -0.179458E-08 0.385E-04 0.62 27.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103367 Eh change -0.1207223E-04 Eh gradient norm : 0.0007990 Eh/α predicted -0.6118646E-05 ( -49.32%) displ. norm : 0.1557052 α lambda -0.1000002E-04 maximum displ.: 0.0949655 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -160.6832074 -0.160683E+03 0.280E-02 0.62 0.0 T 2 -160.6832075 -0.103055E-06 0.191E-02 0.62 1.0 T 3 -160.6832065 0.103620E-05 0.222E-02 0.62 1.0 T 4 -160.6832078 -0.137422E-05 0.488E-03 0.62 2.2 T 5 -160.6832080 -0.140277E-06 0.937E-04 0.62 11.4 T 6 -160.6832080 -0.489092E-08 0.710E-04 0.62 15.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103457 Eh change -0.9037288E-05 Eh gradient norm : 0.0019114 Eh/α predicted -0.5055420E-05 ( -44.06%) displ. norm : 0.1183084 α lambda -0.1153207E-04 maximum displ.: 0.0720464 α in ANC's #2, #8, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -160.6841967 -0.160684E+03 0.222E-02 0.62 0.0 T 2 -160.6841970 -0.343842E-06 0.148E-02 0.62 1.0 T 3 -160.6841967 0.341736E-06 0.154E-02 0.62 1.0 T 4 -160.6841972 -0.513307E-06 0.373E-03 0.62 2.9 T 5 -160.6841973 -0.106524E-06 0.965E-04 0.62 11.1 T 6 -160.6841973 -0.719245E-08 0.510E-04 0.62 20.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103533 Eh change -0.7635246E-05 Eh gradient norm : 0.0014903 Eh/α predicted -0.5802766E-05 ( -24.00%) displ. norm : 0.1497512 α lambda -0.1232454E-04 maximum displ.: 0.0922145 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -160.6832081 -0.160683E+03 0.283E-02 0.62 0.0 T 2 -160.6832082 -0.162066E-06 0.198E-02 0.62 1.0 T 3 -160.6832075 0.694242E-06 0.207E-02 0.62 1.0 T 4 -160.6832088 -0.125371E-05 0.472E-03 0.62 2.3 T 5 -160.6832090 -0.182027E-06 0.143E-03 0.62 7.5 T 6 -160.6832090 -0.132366E-07 0.524E-04 0.62 20.3 T 7 -160.6832090 -0.244924E-08 0.411E-04 0.62 25.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103623 Eh change -0.8995929E-05 Eh gradient norm : 0.0016511 Eh/α predicted -0.6225433E-05 ( -30.80%) displ. norm : 0.0651123 α lambda -0.9718293E-05 maximum displ.: 0.0408072 α in ANC's #2, #1, #31, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -160.6835749 -0.160684E+03 0.145E-02 0.62 0.0 T 2 -160.6835750 -0.884955E-07 0.118E-02 0.62 1.0 T 3 -160.6835752 -0.216080E-06 0.892E-03 0.62 1.2 T 4 -160.6835753 -0.461636E-07 0.391E-03 0.62 2.7 T 5 -160.6835754 -0.158533E-06 0.123E-03 0.62 8.7 T 6 -160.6835754 -0.106113E-07 0.313E-04 0.62 34.1 T 7 -160.6835754 -0.160526E-08 0.246E-04 0.62 43.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103707 Eh change -0.8401037E-05 Eh gradient norm : 0.0015904 Eh/α predicted -0.4870286E-05 ( -42.03%) displ. norm : 0.1049399 α lambda -0.9758618E-05 maximum displ.: 0.0678060 α in ANC's #2, #1, #16, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -160.6834353 -0.160683E+03 0.202E-02 0.62 0.0 T 2 -160.6834355 -0.237359E-06 0.130E-02 0.62 1.0 T 3 -160.6834347 0.817608E-06 0.157E-02 0.62 1.0 T 4 -160.6834357 -0.990594E-06 0.225E-03 0.62 4.7 T 5 -160.6834358 -0.115958E-06 0.808E-04 0.62 13.2 T 6 -160.6834358 -0.204142E-08 0.438E-04 0.62 24.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103789 Eh change -0.8159719E-05 Eh gradient norm : 0.0012999 Eh/α predicted -0.4905242E-05 ( -39.88%) displ. norm : 0.0871305 α lambda -0.6525317E-05 maximum displ.: 0.0593536 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -160.6837267 -0.160684E+03 0.160E-02 0.62 0.0 T 2 -160.6837268 -0.824535E-07 0.105E-02 0.62 1.0 T 3 -160.6837264 0.414393E-06 0.109E-02 0.62 1.0 T 4 -160.6837269 -0.515324E-06 0.502E-03 0.62 2.1 T 5 -160.6837270 -0.115990E-06 0.698E-04 0.62 15.3 T 6 -160.6837270 -0.444524E-08 0.374E-04 0.62 28.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103855 Eh change -0.6625252E-05 Eh gradient norm : 0.0007927 Eh/α predicted -0.3277547E-05 ( -50.53%) displ. norm : 0.1260898 α lambda -0.6554511E-05 maximum displ.: 0.0857869 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -160.6839538 -0.160684E+03 0.210E-02 0.62 0.0 T 2 -160.6839541 -0.250522E-06 0.132E-02 0.62 1.0 T 3 -160.6839534 0.658338E-06 0.133E-02 0.62 1.0 T 4 -160.6839542 -0.771136E-06 0.415E-03 0.62 2.6 T 5 -160.6839543 -0.141018E-06 0.926E-04 0.62 11.5 T 6 -160.6839543 -0.891291E-08 0.372E-04 0.62 28.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103926 Eh change -0.7125858E-05 Eh gradient norm : 0.0007803 Eh/α predicted -0.3303504E-05 ( -53.64%) displ. norm : 0.1272635 α lambda -0.5892856E-05 maximum displ.: 0.0870292 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -160.6838933 -0.160684E+03 0.204E-02 0.62 0.0 T 2 -160.6838934 -0.904442E-07 0.139E-02 0.62 1.0 T 3 -160.6838927 0.684321E-06 0.168E-02 0.62 1.0 T 4 -160.6838936 -0.898130E-06 0.302E-03 0.62 3.5 T 5 -160.6838937 -0.992908E-07 0.904E-04 0.62 11.8 T 6 -160.6838938 -0.680558E-08 0.444E-04 0.62 24.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7103991 Eh change -0.6458112E-05 Eh gradient norm : 0.0006202 Eh/α predicted -0.2970346E-05 ( -54.01%) displ. norm : 0.1083555 α lambda -0.4413818E-05 maximum displ.: 0.0747904 α in ANC's #2, #1, #8, ... * RMSD in coord.: 0.3142181 α energy gain -0.2826084E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0070170351163409E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010103 0.010234 0.010379 0.010423 0.010470 0.010613 0.010801 0.011007 0.011123 0.011264 0.011389 Highest eigenvalues 2.177907 2.179829 2.182760 2.315681 2.325880 2.351459 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -160.6839742 -0.160684E+03 0.162E-02 0.62 0.0 T 2 -160.6839742 -0.609079E-07 0.107E-02 0.62 1.0 T 3 -160.6839736 0.584356E-06 0.141E-02 0.62 1.0 T 4 -160.6839743 -0.695897E-06 0.210E-03 0.62 5.1 T 5 -160.6839744 -0.493871E-07 0.659E-04 0.62 16.2 T 6 -160.6839744 -0.314316E-08 0.326E-04 0.62 32.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7104045 Eh change -0.5448840E-05 Eh gradient norm : 0.0005753 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0172647 α lambda -0.2908590E-06 maximum displ.: 0.0061520 α in ANC's #2, #5, #22, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -160.6839713 -0.160684E+03 0.590E-03 0.62 0.0 T 2 -160.6839712 0.944692E-07 0.646E-03 0.62 1.7 T 3 -160.6839715 -0.246221E-06 0.328E-03 0.62 3.2 T 4 -160.6839715 -0.162161E-07 0.213E-03 0.62 5.0 T 5 -160.6839715 -0.190098E-07 0.483E-04 0.62 22.1 T 6 -160.6839715 -0.261090E-08 0.223E-04 0.62 47.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.038 sec * total energy : -158.7104059 Eh change -0.1371356E-05 Eh gradient norm : 0.0006575 Eh/α predicted -0.1275574E-05 ( -6.98%) displ. norm : 0.0497369 α lambda -0.6202807E-05 maximum displ.: 0.0186875 α in ANC's #2, #5, #22, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0304985 Eh -19.1381 kcal/mol total RMSD : 1.5105352 a0 0.7993 Å total power (kW/mol): -0.8518486 (step) -5.8699 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.641 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.602 sec ( 4.410%) ANC generation ... 0 min, 0.037 sec ( 0.274%) coordinate transformation ... 0 min, 0.006 sec ( 0.042%) single point calculation ... 0 min, 12.792 sec ( 93.776%) optimization log ... 0 min, 0.045 sec ( 0.328%) hessian update ... 0 min, 0.008 sec ( 0.056%) rational function ... 0 min, 0.039 sec ( 0.289%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -4.14957584546518 0.65333070206781 5.68537793270159 Mo -4.42525018127235 2.23521745612523 4.33756588272308 N -4.84168525782961 3.15797497101303 6.14892528996966 C -3.93871921826300 3.58990194160369 7.16202450689947 C -2.55507987418982 3.61928708816745 6.46543207057515 N -2.48124832269055 2.70551436457662 5.28942912855745 C -1.87753422376975 1.41400533532692 5.66229962224273 C -2.90891123084885 0.57449646050165 6.42715672301344 C -1.74096380002389 3.36908180821831 4.19926952203826 C -2.60486697377954 4.49887075927512 3.60690781191194 N -4.01574741543525 4.17832409015553 3.79419207369971 H -2.55853935072241 -0.46267794701927 6.50353005953328 H -3.04651126556129 0.95624646658002 7.44760821029188 H -1.62214456822890 0.87945141304332 4.73907105741267 H -0.96848881962159 1.55603815319614 6.26026248574568 H -2.39961266521185 5.47460022280079 4.06478817692264 H -2.40028362024411 4.59207862509487 2.53394350881602 H -0.78546221756388 3.76987519216399 4.56213041462352 H -1.54399093472122 2.62029022420950 3.42427486261291 H -3.95416866965856 2.89987641767600 8.01722621756708 H -4.19088619651543 4.58933524241476 7.54172475965567 H -1.76516265094771 3.36655244611263 7.17957857015371 H -2.38214948489726 4.63941748668288 6.11648120214778 C -6.33778748360059 -0.75322717897178 -1.64651306671264 C -5.94781861591751 -0.59291279153397 -0.20680727196098 O -4.97019600207152 0.05057105387342 0.12647917523688 C -6.80273436838467 -1.26271711715520 0.81185306311675 C -7.83121977190021 -2.15390925169387 0.49712898850134 C -8.56032782109029 -2.75261972108531 1.50574857626220 C -8.26396188938688 -2.47420527704054 2.83205375956426 F -8.99043925615753 -3.09525548119786 3.77536584802162 C -7.24476793436189 -1.59042891857470 3.18260662659473 C -6.82035337175004 -1.34440907375079 4.59604241199839 O -7.27184125906991 -1.96092683954460 5.55308743261054 N -5.88489307399003 -0.36305966065708 4.68216758068493 C -4.91482208845600 -0.39610109774431 5.54870233657002 C -6.53235913951387 -0.99543328064945 2.14924103237936 C -5.97597801782410 13.37795307705430 2.34714473047876 C -6.40820842190460 11.95878047251469 2.59165404270757 O -7.53876477635906 11.58307736266695 2.34862885252287 C -5.39106979691103 11.02198597873956 3.14481651255918 C -4.06426346394524 11.38364234429945 3.38241696112377 C -3.17479322485448 10.46275753364637 3.90298369997075 C -3.60197242130417 9.17316511921877 4.17013981160972 F -2.71038891737911 8.31418360684552 4.70563183536089 C -4.91479326735221 8.77337971804558 3.93668636641152 C -5.40271006262355 7.38351016340905 4.19558565928984 O -6.53575681946244 7.17444157684027 4.62319126862902 N -4.46143533692030 6.44529480073352 3.91513977795321 C -4.83195322230554 5.18596279293284 3.95138957762500 C -5.79613269418484 9.72074590628898 3.43640170378234 C -11.39807192291681 -0.64760598479124 0.43167126352136 C -10.86376658202591 -0.34451791735749 1.80187898787393 O -11.36573425929222 -0.80424653013868 2.80700865115855 C -9.68218544385561 0.56492249101327 1.88504737848373 C -9.01898625218940 1.06323516103495 0.76355678631519 C -7.94665252351608 1.92222089408304 0.91424675388974 C -7.52676099669899 2.27440702921707 2.18462665386694 F -6.51155464360045 3.16630904044166 2.28653875326690 C -8.15900272273712 1.79410696896112 3.32881668626162 C -7.80922851048341 2.22026925999817 4.71518231348143 O -8.67245792555416 2.31060367671623 5.58085507428857 N -6.49916403865698 2.52020822656492 4.93001303306436 C -6.11184033311246 3.01813325905661 6.11812977429508 C -9.24300156065663 0.94321821690337 3.15037929273418 H -7.37150584839327 -0.45558546602962 -1.79422232515027 H -5.68563755796728 -0.14501574913970 -2.26806984634622 H -6.23229138412051 -1.79633648909679 -1.93680828945823 H -8.05822982064784 -2.39850650562436 -0.52754457653549 H -9.35708014514424 -3.44726128092084 1.28977629302169 H -4.69118596600586 -1.31942631631738 6.10616768176478 H -5.74549801214547 -0.30059870311549 2.40838957370501 H -5.61028366177163 13.82179042635678 3.26969294216744 H -5.17853968853855 13.39828104267224 1.60792540106112 H -6.82270502563587 13.95145137084485 1.97832206599630 H -3.71635910727294 12.38033002795407 3.16798406551271 H -2.14931035298697 10.72942872463716 4.10595486228314 H -5.89038547421112 4.93580789495709 4.09736472619067 H -6.82468483837895 9.43680427713061 3.26385913319029 H -12.26382195812994 -1.29853325113443 0.52203496837699 H -10.63423992701151 -1.13896535254346 -0.16403838284903 H -11.68980505335896 0.27634529231869 -0.06158432256713 H -9.34572799929107 0.80218865294590 -0.22866856787803 H -7.43068115815804 2.33635241801007 0.06264892239327 H -6.83170210334918 3.25022730736816 6.91204596185311 H -9.76635240497978 0.57636125989540 4.02234619987478 N -4.09746524456087 1.50012675695903 2.80811569872921 H -3.95030324630053 1.09564913292781 1.88563002938374 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0964 N1-C8=1.4477 N1-C36=1.3060 Mo2-N1=2.0964 Mo2-N3=2.0751 Mo2-N6=2.2150 Mo2-N11=2.0588 Mo2-N63=2.1756 Mo2-C64=2.5745 Mo2-N87=1.7283 N3-Mo2=2.0751 N3-C4=1.4242 N3-C64=1.2782 C4-N3=1.4242 C4-C5=1.5494 C4-H20=1.0990 C4-H21=1.0985 C5-C4=1.5494 C5-N6=1.4911 C5-H22=1.0945 C5-H23=1.0919 N6-Mo2=2.2150 N6-C5=1.4911 N6-C7=1.4736 N6-C9=1.4754 C7-N6=1.4736 C7-C8=1.5341 C7-H14=1.0970 C7-H15=1.0973 C8-N1=1.4477 C8-C7=1.5341 C8-H12=1.0974 C8-H13=1.0982 C9-N6=1.4754 C9-C10=1.5407 C9-H18=1.0979 C9-H19=1.0955 C10-C9=1.5407 C10-N11=1.4589 C10-H16=1.0972 C10-H17=1.0963 N11-Mo2=2.0588 N11-C10=1.4589 N11-C50=1.3062 H12-C8=1.0974 H13-C8=1.0982 H14-C7=1.0970 H15-C7=1.0973 H16-C10=1.0972 H17-C10=1.0963 H18-C9=1.0979 H19-C9=1.0955 H20-C4=1.0990 H21-C4=1.0985 H22-C5=1.0945 H23-C5=1.0919 C24-C25=1.5002 C24-H66=1.0858 C24-H67=1.0870 C24-H68=1.0879 C25-C24=1.5002 C25-O26=1.2169 C25-C27=1.4890 O26-C25=1.2169 C27-C25=1.4890 C27-C28=1.3968 C27-C37=1.3904 C28-C27=1.3968 C28-C29=1.3811 C28-H69=1.0776 C29-C28=1.3811 C29-C30=1.3872 C29-H70=1.0789 C30-C29=1.3872 C30-F31=1.3429 C30-C32=1.3938 F31-C30=1.3429 C32-C30=1.3938 C32-C33=1.4961 C32-C37=1.3890 C33-C32=1.4961 C33-O34=1.2247 C33-N35=1.3585 O34-C33=1.2247 N35-C33=1.3585 N35-C36=1.3012 C36-N1=1.3060 C36-N35=1.3012 C36-H71=1.1015 C37-C27=1.3904 C37-C32=1.3890 C37-H72=1.0813 C38-C39=1.5035 C38-H73=1.0871 C38-H74=1.0876 C38-H75=1.0871 C39-C38=1.5035 C39-O40=1.2159 C39-C41=1.4893 O40-C39=1.2159 C41-C39=1.4893 C41-C42=1.3956 C41-C51=1.3937 C42-C41=1.3956 C42-C43=1.3821 C42-H76=1.0772 C43-C42=1.3821 C43-C44=1.3845 C43-H77=1.0789 C44-C43=1.3845 C44-F45=1.3489 C44-C46=1.3921 F45-C44=1.3489 C46-C44=1.3921 C46-C47=1.4956 C46-C51=1.3873 C47-C46=1.4956 C47-O48=1.2290 C47-N49=1.3583 O48-C47=1.2290 N49-C47=1.3583 N49-C50=1.3132 C50-N11=1.3062 C50-N49=1.3132 C50-H78=1.0973 C51-C41=1.3937 C51-C46=1.3873 C51-H79=1.0809 C52-C53=1.5016 C52-H80=1.0869 C52-H81=1.0862 C52-H82=1.0872 C53-C52=1.5016 C53-O54=1.2139 C53-C55=1.4934 O54-C53=1.2139 C55-C53=1.4934 C55-C56=1.3950 C55-C65=1.3918 C56-C55=1.3950 C56-C57=1.3822 C56-H83=1.0768 C57-C56=1.3822 C57-C58=1.3835 C57-H84=1.0784 C58-C57=1.3835 C58-F59=1.3552 C58-C60=1.3927 F59-C58=1.3552 C60-C58=1.3927 C60-C61=1.4920 C60-C65=1.3896 C61-C60=1.4920 C61-O62=1.2259 C61-N63=1.3610 O62-C61=1.2259 N63-Mo2=2.1756 N63-C61=1.3610 N63-C64=1.3452 C64-Mo2=2.5745 C64-N3=1.2782 C64-N63=1.3452 C64-H85=1.0965 C65-C55=1.3918 C65-C60=1.3896 C65-H86=1.0811 H66-C24=1.0858 H67-C24=1.0870 H68-C24=1.0879 H69-C28=1.0776 H70-C29=1.0789 H71-C36=1.1015 H72-C37=1.0813 H73-C38=1.0871 H74-C38=1.0876 H75-C38=1.0871 H76-C42=1.0772 H77-C43=1.0789 H78-C50=1.0973 H79-C51=1.0809 H80-C52=1.0869 H81-C52=1.0862 H82-C52=1.0872 H83-C56=1.0768 H84-C57=1.0784 H85-C64=1.0965 H86-C65=1.0811 N87-Mo2=1.7283 N87-H88=1.0180 H88-N87=1.0180 C H Rav=1.0894 sigma=0.0078 Rmin=1.0768 Rmax=1.1015 33 C C Rav=1.4364 sigma=0.0592 Rmin=1.3811 Rmax=1.5494 30 N H Rav=1.0180 sigma=0.0000 Rmin=1.0180 Rmax=1.0180 1 N C Rav=1.3799 sigma=0.0718 Rmin=1.2782 Rmax=1.4911 15 O C Rav=1.2210 sigma=0.0057 Rmin=1.2139 Rmax=1.2290 6 F C Rav=1.3490 sigma=0.0050 Rmin=1.3429 Rmax=1.3552 3 Mo C Rav=2.5745 sigma=0.0000 Rmin=2.5745 Rmax=2.5745 1 Mo N Rav=2.0582 sigma=0.1576 Rmin=1.7283 Rmax=2.2150 6 selected bond angles (degree) -------------------- C8-N1-Mo2=118.90 C36-N1-Mo2=117.52 C36-N1-C8=120.80 N3-Mo2-N1= 78.51 N6-Mo2-N1= 76.62 N6-Mo2-N3= 72.94 N11-Mo2-N1=148.84 N11-Mo2-N3= 81.41 N11-Mo2-N6= 74.84 N63-Mo2-N1= 92.82 N63-Mo2-N3= 60.84 N63-Mo2-N6=133.77 N63-Mo2-N11= 97.92 C64-Mo2-N1= 82.59 C64-Mo2-N3= 29.49 C64-Mo2-N6=102.31 C64-Mo2-N11= 91.48 C64-Mo2-N63= 31.50 N87-Mo2-N1=102.89 N87-Mo2-N3=178.55 N87-Mo2-N6=107.71 N87-Mo2-N11= 97.48 N87-Mo2-N63=118.52 N87-Mo2-C64=149.96 C4-N3-Mo2=128.95 C64-N3-Mo2= 97.45 C64-N3-C4=132.87 C5-C4-N3=104.60 H20-C4-N3=110.75 H20-C4-C5=111.98 H21-C4-N3=112.10 H21-C4-C5=110.07 H21-C4-H20=107.40 N6-C5-C4=112.78 H22-C5-C4=110.29 H22-C5-N6=109.72 H23-C5-C4=107.63 H23-C5-N6=108.22 H23-C5-H22=108.06 C5-N6-Mo2=115.19 C7-N6-Mo2=106.39 C7-N6-C5=110.97 C9-N6-Mo2=102.61 C9-N6-C5=109.39 C9-N6-C7=112.06 C8-C7-N6=109.29 H14-C7-N6=108.03 H14-C7-C8=108.03 H15-C7-N6=111.34 H15-C7-C8=110.86 H15-C7-H14=109.20 C7-C8-N1=106.91 H12-C8-N1=111.15 H12-C8-C7=109.71 H13-C8-N1=110.48 H13-C8-C7=110.93 H13-C8-H12=107.69 C10-C9-N6=109.42 H18-C9-N6=110.90 H18-C9-C10=110.33 H19-C9-N6=107.79 H19-C9-C10=109.27 H19-C9-H18=109.08 N11-C10-C9=109.38 H16-C10-C9=112.75 H16-C10-N11=108.83 H17-C10-C9=109.51 H17-C10-N11=108.95 H17-C10-H16=107.33 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=280.39 N3-Mo2-N1-C36=119.14 N6-Mo2-N1-C8=355.36 N6-Mo2-N1-C36=194.10 N11-Mo2-N1-C8=331.28 N11-Mo2-N1-C36=170.02 N63-Mo2-N1-C8=220.91 N63-Mo2-N1-C36= 59.66 C64-Mo2-N1-C8=250.77 C64-Mo2-N1-C36= 89.51 N87-Mo2-N1-C8=100.80 N87-Mo2-N1-C36=299.55 C4-N3-Mo2-N1= 75.83 C4-N3-Mo2-N6=356.47 C4-N3-Mo2-N11=279.79 C4-N3-Mo2-N63=175.67 C4-N3-Mo2-C64=171.11 C4-N3-Mo2-N87=239.89 C64-N3-Mo2-N1=264.72 C64-N3-Mo2-N6=185.36 C64-N3-Mo2-N11=108.68 C64-N3-Mo2-N63= 4.56 C64-N3-Mo2-N87= 68.78 C5-C4-N3-Mo2= 16.47 C5-C4-N3-C64=184.40 H20-C4-N3-Mo2=255.65 H20-C4-N3-C64= 63.58 H21-C4-N3-Mo2=135.72 H21-C4-N3-C64=303.65 N6-C5-C4-N3=335.69 N6-C5-C4-H20= 95.69 N6-C5-C4-H21=215.08 H22-C5-C4-N3=212.64 H22-C5-C4-H20=332.64 H22-C5-C4-H21= 92.03 H23-C5-C4-N3= 94.98 H23-C5-C4-H20=214.98 H23-C5-C4-H21=334.37 C5-N6-Mo2-N1=266.07 C5-N6-Mo2-N3=347.95 C5-N6-Mo2-N11= 73.43 C5-N6-Mo2-N63=346.98 C5-N6-Mo2-C64=345.25 C5-N6-Mo2-N87=166.59 C7-N6-Mo2-N1= 29.47 C7-N6-Mo2-N3=111.35 C7-N6-Mo2-N11=196.83 C7-N6-Mo2-N63=110.38 C7-N6-Mo2-C64=108.65 C7-N6-Mo2-N87=289.99 C9-N6-Mo2-N1=147.31 C9-N6-Mo2-N3=229.19 C9-N6-Mo2-N11=314.67 C9-N6-Mo2-N63=228.22 C9-N6-Mo2-C64=226.49 C9-N6-Mo2-N87= 47.83 Mo2-N6-C5-C4= 24.48 Mo2-N6-C5-H22=147.85 Mo2-N6-C5-H23=265.53 C7-N6-C5-C4=263.54 C7-N6-C5-H22= 26.91 C7-N6-C5-H23=144.59 C9-N6-C5-C4=139.39 C9-N6-C5-H22=262.76 C9-N6-C5-H23= 20.45 C8-C7-N6-Mo2=310.26 C8-C7-N6-C5= 76.26 C8-C7-N6-C9=198.87 H14-C7-N6-Mo2= 67.56 H14-C7-N6-C5=193.56 H14-C7-N6-C9=316.17 H15-C7-N6-Mo2=187.46 H15-C7-N6-C5=313.46 H15-C7-N6-C9= 76.07 C7-C8-N1-Mo2=339.70 C7-C8-N1-C36=140.32 H12-C8-N1-Mo2=220.00 H12-C8-N1-C36= 20.62 H13-C8-N1-Mo2=100.51 H13-C8-N1-C36=261.13 N1-C8-C7-N6= 46.24 N1-C8-C7-H14=288.93 N1-C8-C7-H15=169.32 H12-C8-C7-N6=166.87 H12-C8-C7-H14= 49.56 H12-C8-C7-H15=289.95 H13-C8-C7-N6=285.72 H13-C8-C7-H14=168.42 H13-C8-C7-H15= 48.81 C10-C9-N6-Mo2= 51.39 C10-C9-N6-C5=288.64 C10-C9-N6-C7=165.14 H18-C9-N6-Mo2=173.33 H18-C9-N6-C5= 50.57 H18-C9-N6-C7=287.07 H19-C9-N6-Mo2=292.66 H19-C9-N6-C5=169.91 H19-C9-N6-C7= 46.41 N11-C10-C9-N6=332.52 N11-C10-C9-H18=210.24 N11-C10-C9-H19= 90.32 H16-C10-C9-N6= 93.75 H16-C10-C9-H18=331.48 H16-C10-C9-H19=211.55 H17-C10-C9-N6=213.18 H17-C10-C9-H18= 90.91 H17-C10-C9-H19=330.99 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 143 : : # electrons 281 : : 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 -160.6839715 -0.160684E+03 0.935E-05 0.62 0.0 T 2 -160.6839715 -0.341061E-11 0.111E-04 0.62 96.0 T 3 -160.6839715 -0.763123E-10 0.434E-05 0.62 245.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8557280 -23.2855 ... ... ... ... 135 2.0000 -0.4074228 -11.0865 136 2.0000 -0.4039088 -10.9909 137 2.0000 -0.4004927 -10.8980 138 2.0000 -0.3958234 -10.7709 139 2.0000 -0.3948490 -10.7444 140 2.0000 -0.3882821 -10.5657 141 1.0000 -0.3311543 -9.0112 (HOMO) 142 0.0000 -0.3083727 -8.3912 (LUMO) 143 -0.3026355 -8.2351 144 -0.2981865 -8.1141 145 -0.2961416 -8.0584 146 -0.2882502 -7.8437 ... ... ... 255 1.4877433 40.4836 ------------------------------------------------------------- HL-Gap 0.0227817 Eh 0.6199 eV Fermi-level -0.3397414 Eh -9.2448 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.300%) Dispersion ... 0 min, 0.001 sec ( 1.656%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.011 sec ( 11.813%) iterations ... 0 min, 0.036 sec ( 39.676%) molecular gradient ... 0 min, 0.038 sec ( 42.811%) printout ... 0 min, 0.001 sec ( 1.480%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.710405910407 Eh :: :: total w/o Gsasa/hb -158.670665200684 Eh :: :: gradient norm 0.000658145430 Eh/a0 :: :: HOMO-LUMO gap 0.619920302395 eV :: ::.................................................:: :: SCC energy -160.683971499916 Eh :: :: -> isotropic ES 0.387893220382 Eh :: :: -> anisotropic ES -0.018796524156 Eh :: :: -> anisotropic XC 0.056466044168 Eh :: :: -> dispersion -0.135701775765 Eh :: :: -> Gsolv -0.109223363133 Eh :: :: -> Gelec -0.069482653410 Eh :: :: -> Gsasa -0.044264589595 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.968956328381 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00066 estimated CPU time 44.23 min estimated wall time 3.69 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 4.50 9.99 13.21 18.98 19.95 25.52 eigval : 25.73 31.54 35.40 37.81 38.90 45.54 eigval : 48.38 53.78 59.39 68.30 73.81 87.55 eigval : 92.53 96.87 99.88 103.25 111.23 114.09 eigval : 125.26 130.10 135.89 145.98 147.68 155.68 eigval : 162.46 166.86 173.38 180.67 186.10 191.38 eigval : 196.03 201.71 208.47 215.79 218.00 224.01 eigval : 230.03 246.18 254.36 259.80 273.36 274.71 eigval : 283.72 285.64 287.26 291.60 294.08 306.18 eigval : 320.40 324.16 325.22 328.41 335.89 342.81 eigval : 351.06 357.73 367.01 372.13 381.83 409.24 eigval : 414.58 421.17 426.22 434.59 454.01 454.87 eigval : 462.24 472.02 472.20 476.68 482.06 492.15 eigval : 502.06 527.41 555.80 556.27 557.74 559.67 eigval : 560.96 565.86 574.25 580.71 600.40 606.97 eigval : 615.91 630.84 641.68 644.75 664.32 665.15 eigval : 667.71 684.41 703.40 709.56 719.10 725.48 eigval : 737.37 741.69 749.34 766.29 793.80 806.66 eigval : 821.94 829.25 829.73 835.14 836.26 852.32 eigval : 860.37 880.26 884.09 895.26 899.15 900.07 eigval : 904.42 905.47 909.85 911.70 912.11 916.55 eigval : 918.55 938.97 959.53 972.73 983.56 984.61 eigval : 985.57 987.37 991.14 991.27 992.83 1028.11 eigval : 1033.99 1037.31 1066.79 1069.26 1073.17 1080.53 eigval : 1089.00 1096.24 1098.83 1101.94 1104.35 1112.97 eigval : 1118.25 1125.97 1147.74 1150.91 1154.30 1160.08 eigval : 1179.49 1182.07 1185.13 1186.40 1193.78 1197.48 eigval : 1200.19 1213.16 1218.65 1219.67 1222.68 1225.10 eigval : 1227.04 1227.46 1259.36 1265.01 1267.03 1269.21 eigval : 1280.04 1290.62 1294.26 1299.82 1308.08 1308.99 eigval : 1326.69 1327.28 1331.74 1344.33 1349.28 1350.57 eigval : 1353.01 1355.10 1383.13 1391.34 1394.55 1397.29 eigval : 1400.57 1429.87 1439.03 1440.65 1443.70 1444.05 eigval : 1445.57 1447.16 1447.74 1450.55 1451.29 1454.86 eigval : 1457.87 1462.40 1463.37 1471.55 1476.26 1557.77 eigval : 1563.43 1564.89 1569.19 1574.10 1575.77 1577.10 eigval : 1599.17 1624.28 1641.60 1650.10 1666.19 1690.95 eigval : 1693.48 1701.38 2821.88 2859.55 2880.55 2885.67 eigval : 2893.52 2908.95 2911.32 2914.43 2917.30 2920.20 eigval : 2927.95 2934.38 2941.94 2952.43 2992.03 3027.45 eigval : 3029.59 3034.58 3035.06 3043.75 3048.64 3054.30 eigval : 3057.32 3058.24 3078.92 3087.95 3088.60 3104.48 eigval : 3104.60 3110.06 3116.63 3121.75 3126.36 3354.81 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8557281 -23.2855 ... ... ... ... 129 2.0000 -0.4246533 -11.5554 130 2.0000 -0.4213443 -11.4654 131 2.0000 -0.4167451 -11.3402 132 2.0000 -0.4125662 -11.2265 133 2.0000 -0.4114936 -11.1973 134 2.0000 -0.4100846 -11.1590 135 2.0000 -0.4074229 -11.0865 136 2.0000 -0.4039089 -10.9909 137 2.0000 -0.4004927 -10.8980 138 2.0000 -0.3958234 -10.7709 139 2.0000 -0.3948490 -10.7444 140 2.0000 -0.3882822 -10.5657 141 1.0000 -0.3311543 -9.0112 (HOMO) 142 0.0000 -0.3083727 -8.3912 (LUMO) 143 -0.3026355 -8.2351 144 -0.2981865 -8.1141 145 -0.2961416 -8.0584 146 -0.2882502 -7.8437 147 -0.2839663 -7.7271 148 -0.2652993 -7.2192 149 -0.2516807 -6.8486 150 -0.2469537 -6.7200 151 -0.2424170 -6.5965 152 -0.2325125 -6.3270 ... ... ... 255 1.4877433 40.4836 ------------------------------------------------------------- HL-Gap 0.0227816 Eh 0.6199 eV Fermi-level -0.3397414 Eh -9.2448 eV # Z covCN q C6AA α(0) 1 7 N 2.687 -0.217 25.736 7.535 2 42 Mo 6.217 0.609 357.236 38.874 3 7 N 2.745 -0.214 25.663 7.524 4 6 C 3.752 0.010 20.465 6.451 5 6 C 3.780 -0.034 21.204 6.560 6 7 N 3.529 -0.080 22.796 7.091 7 6 C 3.837 -0.029 21.061 6.529 8 6 C 3.793 -0.003 20.637 6.469 9 6 C 3.886 -0.034 21.126 6.534 10 6 C 3.838 -0.018 20.874 6.500 11 7 N 2.675 -0.176 24.819 7.399 12 1 H 0.924 0.080 1.977 2.199 13 1 H 0.923 0.075 2.029 2.227 14 1 H 0.924 0.105 1.743 2.065 15 1 H 0.924 0.106 1.727 2.055 16 1 H 0.924 0.094 1.839 2.121 17 1 H 0.924 0.095 1.832 2.117 18 1 H 0.924 0.107 1.722 2.052 19 1 H 0.924 0.111 1.691 2.033 20 1 H 0.923 0.074 2.039 2.233 21 1 H 0.923 0.070 2.087 2.259 22 1 H 0.924 0.104 1.745 2.066 23 1 H 0.924 0.097 1.813 2.106 24 6 C 3.754 -0.154 23.541 6.918 25 6 C 2.819 0.240 22.994 7.857 26 8 O 0.858 -0.405 21.777 6.257 27 6 C 2.967 -0.020 28.505 8.757 28 6 C 2.922 -0.028 28.704 8.786 29 6 C 2.915 -0.050 29.232 8.866 30 6 C 2.786 0.181 24.118 8.044 31 9 F 0.787 -0.216 11.399 3.988 32 6 C 2.971 -0.038 28.940 8.824 33 6 C 2.788 0.296 21.975 7.679 34 8 O 0.857 -0.472 23.184 6.456 35 7 N 1.899 -0.305 28.753 7.950 36 6 C 2.918 0.168 24.383 8.097 37 6 C 2.937 -0.029 28.732 8.791 38 6 C 3.754 -0.146 23.386 6.896 39 6 C 2.818 0.241 22.982 7.855 40 8 O 0.857 -0.405 21.779 6.257 41 6 C 2.967 -0.016 28.416 8.744 42 6 C 2.923 -0.025 28.634 8.775 43 6 C 2.915 -0.046 29.154 8.854 44 6 C 2.787 0.176 24.211 8.060 45 9 F 0.787 -0.220 11.441 3.995 46 6 C 2.972 -0.030 28.752 8.795 47 6 C 2.814 0.300 21.920 7.671 48 8 O 0.857 -0.508 23.961 6.563 49 7 N 1.839 -0.361 30.247 8.150 50 6 C 2.913 0.174 24.272 8.079 51 6 C 2.936 -0.012 28.306 8.725 52 6 C 3.754 -0.155 23.554 6.920 53 6 C 2.818 0.241 22.980 7.855 54 8 O 0.857 -0.395 21.577 6.228 55 6 C 2.966 -0.017 28.422 8.745 56 6 C 2.924 -0.028 28.692 8.784 57 6 C 2.915 -0.045 29.113 8.848 58 6 C 2.787 0.175 24.225 8.062 59 9 F 0.793 -0.194 11.174 3.949 60 6 C 2.967 -0.030 28.742 8.794 61 6 C 2.785 0.300 21.912 7.668 62 8 O 0.858 -0.466 23.038 6.435 63 7 N 2.718 -0.210 25.562 7.509 64 6 C 3.360 0.168 21.773 7.325 65 6 C 2.937 -0.009 28.252 8.717 66 1 H 0.925 0.093 1.848 2.126 67 1 H 0.925 0.081 1.965 2.192 68 1 H 0.925 0.096 1.821 2.110 69 1 H 0.926 0.097 1.813 2.106 70 1 H 0.926 0.086 1.918 2.166 71 1 H 0.923 0.023 2.684 2.562 72 1 H 0.925 0.092 1.862 2.134 73 1 H 0.925 0.086 1.919 2.167 74 1 H 0.925 0.088 1.895 2.152 75 1 H 0.925 0.074 2.047 2.238 76 1 H 0.926 0.087 1.905 2.159 77 1 H 0.926 0.085 1.927 2.171 78 1 H 0.924 0.042 2.420 2.433 79 1 H 0.926 0.064 2.150 2.293 80 1 H 0.925 0.082 1.958 2.188 81 1 H 0.925 0.097 1.810 2.104 82 1 H 0.925 0.094 1.840 2.121 83 1 H 0.926 0.104 1.748 2.068 84 1 H 0.926 0.096 1.820 2.110 85 1 H 0.924 0.039 2.456 2.451 86 1 H 0.926 0.072 2.060 2.244 87 7 N 1.717 -0.447 32.602 8.445 88 1 H 0.860 0.209 1.060 1.613 Mol. C6AA /au·bohr⁶ : 105471.994202 Mol. C8AA /au·bohr⁸ : 2861126.511021 Mol. α(0) /au : 509.879659 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 3.410 -- 36 C 1.429 8 C 0.993 2 Mo 0.655 35 N 0.148 2 42 Mo 6.233 -- 87 N 2.228 11 N 0.718 1 N 0.655 63 N 0.615 6 N 0.533 3 N 0.436 35 N 0.121 3 7 N 3.376 -- 64 C 1.602 4 C 1.009 2 Mo 0.436 63 N 0.116 4 6 C 3.975 -- 3 N 1.009 5 C 0.984 21 H 0.953 20 H 0.945 5 6 C 3.954 -- 4 C 0.984 22 H 0.960 6 N 0.960 23 H 0.959 6 7 N 3.553 -- 7 C 0.963 9 C 0.960 5 C 0.960 2 Mo 0.533 7 6 C 3.951 -- 8 C 0.986 6 N 0.963 15 H 0.955 14 H 0.938 8 6 C 3.974 -- 1 N 0.993 7 C 0.986 12 H 0.957 13 H 0.948 9 6 C 3.951 -- 10 C 0.982 6 N 0.960 18 H 0.958 19 H 0.934 10 6 C 3.968 -- 9 C 0.982 11 N 0.980 16 H 0.953 17 H 0.946 11 7 N 3.469 -- 50 C 1.459 10 C 0.980 2 Mo 0.718 49 N 0.113 12 1 H 0.992 -- 8 C 0.957 13 1 H 0.992 -- 8 C 0.948 14 1 H 0.988 -- 7 C 0.938 15 1 H 0.987 -- 7 C 0.955 16 1 H 0.990 -- 10 C 0.953 17 1 H 0.988 -- 10 C 0.946 18 1 H 0.988 -- 9 C 0.958 19 1 H 0.987 -- 9 C 0.934 20 1 H 0.990 -- 4 C 0.945 21 1 H 0.991 -- 4 C 0.953 22 1 H 0.988 -- 5 C 0.960 23 1 H 0.990 -- 5 C 0.959 24 6 C 3.988 -- 25 C 1.019 67 H 0.980 66 H 0.955 68 H 0.947 25 6 C 3.913 -- 26 O 1.789 27 C 1.022 24 C 1.019 26 8 O 2.037 -- 25 C 1.789 27 6 C 3.985 -- 37 C 1.399 28 C 1.366 25 C 1.022 28 6 C 3.979 -- 29 C 1.463 27 C 1.366 69 H 0.959 29 6 C 3.983 -- 28 C 1.463 30 C 1.381 70 H 0.962 30 6 C 3.878 -- 29 C 1.381 32 C 1.349 31 F 0.973 31 9 F 1.110 -- 30 C 0.973 32 6 C 3.985 -- 37 C 1.400 30 C 1.349 33 C 0.989 33 6 C 3.942 -- 34 O 1.656 35 N 1.204 32 C 0.989 34 8 O 1.972 -- 33 C 1.656 35 N 0.138 35 7 N 3.179 -- 36 C 1.452 33 C 1.204 1 N 0.148 34 O 0.138 2 Mo 0.121 36 6 C 3.952 -- 35 N 1.452 1 N 1.429 71 H 0.924 37 6 C 3.979 -- 32 C 1.400 27 C 1.399 72 H 0.935 38 6 C 3.991 -- 39 C 1.014 75 H 0.982 73 H 0.956 74 H 0.953 39 6 C 3.913 -- 40 O 1.800 41 C 1.022 38 C 1.014 40 8 O 2.035 -- 39 C 1.800 41 6 C 3.986 -- 51 C 1.389 42 C 1.378 39 C 1.022 42 6 C 3.981 -- 43 C 1.454 41 C 1.378 76 H 0.961 43 6 C 3.985 -- 42 C 1.454 44 C 1.394 77 H 0.962 51 C 0.100 44 6 C 3.886 -- 43 C 1.394 46 C 1.349 45 F 0.964 45 9 F 1.095 -- 44 C 0.964 46 6 C 3.985 -- 51 C 1.411 44 C 1.349 47 C 0.984 47 6 C 3.934 -- 48 O 1.639 49 N 1.211 46 C 0.984 48 8 O 1.944 -- 47 C 1.639 49 N 0.126 49 7 N 3.000 -- 50 C 1.426 47 C 1.211 48 O 0.126 11 N 0.113 50 6 C 3.957 -- 11 N 1.459 49 N 1.426 78 H 0.900 51 6 C 3.981 -- 46 C 1.411 41 C 1.389 79 H 0.963 43 C 0.100 52 6 C 3.988 -- 53 C 1.016 80 H 0.981 82 H 0.953 81 H 0.950 53 6 C 3.912 -- 54 O 1.809 52 C 1.016 55 C 1.012 54 8 O 2.045 -- 53 C 1.809 55 6 C 3.984 -- 65 C 1.397 56 C 1.378 53 C 1.012 56 6 C 3.974 -- 57 C 1.450 55 C 1.378 83 H 0.957 57 6 C 3.981 -- 56 C 1.450 58 C 1.395 84 H 0.960 65 C 0.101 58 6 C 3.866 -- 57 C 1.395 60 C 1.343 59 F 0.939 59 9 F 1.171 -- 58 C 0.939 60 6 C 3.985 -- 65 C 1.402 58 C 1.343 61 C 0.986 61 6 C 3.938 -- 62 O 1.645 63 N 1.181 60 C 0.986 62 8 O 1.963 -- 61 C 1.645 63 N 0.126 63 7 N 3.444 -- 64 C 1.252 61 C 1.181 2 Mo 0.615 62 O 0.126 3 N 0.116 64 6 C 3.948 -- 3 N 1.602 63 N 1.252 85 H 0.924 65 6 C 3.978 -- 60 C 1.402 55 C 1.397 86 H 0.961 57 C 0.101 66 1 H 0.991 -- 24 C 0.955 67 1 H 0.993 -- 24 C 0.980 68 1 H 0.991 -- 24 C 0.947 69 1 H 0.990 -- 28 C 0.959 70 1 H 0.992 -- 29 C 0.962 71 1 H 0.997 -- 36 C 0.924 72 1 H 0.991 -- 37 C 0.935 73 1 H 0.993 -- 38 C 0.956 74 1 H 0.992 -- 38 C 0.953 75 1 H 0.994 -- 38 C 0.982 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.998 -- 50 C 0.900 79 1 H 0.996 -- 51 C 0.963 80 1 H 0.993 -- 52 C 0.981 81 1 H 0.990 -- 52 C 0.950 82 1 H 0.991 -- 52 C 0.953 83 1 H 0.989 -- 56 C 0.957 84 1 H 0.990 -- 57 C 0.960 85 1 H 0.998 -- 64 C 0.924 86 1 H 0.994 -- 65 C 0.961 87 7 N 3.374 -- 2 Mo 2.228 88 H 0.905 88 1 H 0.955 -- 87 N 0.905 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.061 0.302 -3.491 full: 7.571 0.323 -2.264 20.102 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -151.287 84.546 84.645 223.276 24.551 66.642 q+dip: -160.136 78.952 73.123 198.476 34.204 87.013 full: -161.147 72.967 74.864 197.434 34.530 86.282 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 827.6615311 center of mass at/Å : -5.8909393 2.9461875 3.5583884 moments of inertia/u·Å² : 0.6362780E+04 0.1679439E+05 0.1974768E+05 rotational constants/cm⁻¹ : 0.2649413E-02 0.1003766E-02 0.8536514E-03 * 78 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0964160 (max) 2 42 Mo 3 7 N 2.0750719 3 7 N 4 6 C 1.4241766 5 6 C 6 7 N 1.4911120 6 7 N 7 6 C 1.4736007 1 7 N 8 6 C 1.4476532 7 6 C 8 6 C 1.5341188 6 7 N 9 6 C 1.4753953 9 6 C 10 6 C 1.5406637 2 42 Mo 11 7 N 2.0587889 10 6 C 11 7 N 1.4589070 8 6 C 12 1 H 1.0974171 8 6 C 13 1 H 1.0981750 7 6 C 14 1 H 1.0969608 7 6 C 15 1 H 1.0973134 10 6 C 16 1 H 1.0971928 10 6 C 17 1 H 1.0962640 9 6 C 18 1 H 1.0978556 9 6 C 19 1 H 1.0954926 4 6 C 20 1 H 1.0989741 4 6 C 21 1 H 1.0984660 5 6 C 22 1 H 1.0944631 5 6 C 23 1 H 1.0919423 25 6 C 26 8 O 1.2169213 27 6 C 28 6 C 1.3968025 28 6 C 29 6 C 1.3810744 29 6 C 30 6 C 1.3872394 30 6 C 32 6 C 1.3938094 33 6 C 34 8 O 1.2246922 33 6 C 35 7 N 1.3585104 1 7 N 36 6 C 1.3059822 35 7 N 36 6 C 1.3011580 27 6 C 37 6 C 1.3903778 32 6 C 37 6 C 1.3890252 39 6 C 40 8 O 1.2158832 41 6 C 42 6 C 1.3955876 42 6 C 43 6 C 1.3820913 43 6 C 44 6 C 1.3845228 44 6 C 46 6 C 1.3920588 47 6 C 48 8 O 1.2289636 47 6 C 49 7 N 1.3582696 11 7 N 50 6 C 1.3062309 49 7 N 50 6 C 1.3132079 41 6 C 51 6 C 1.3936728 46 6 C 51 6 C 1.3872804 53 6 C 54 8 O 1.2139225 55 6 C 56 6 C 1.3949517 56 6 C 57 6 C 1.3821953 57 6 C 58 6 C 1.3835496 58 6 C 60 6 C 1.3926913 61 6 C 62 8 O 1.2258527 61 6 C 63 7 N 1.3610235 3 7 N 64 6 C 1.2782012 63 7 N 64 6 C 1.3452029 55 6 C 65 6 C 1.3917814 60 6 C 65 6 C 1.3895702 24 6 C 66 1 H 1.0858096 24 6 C 67 1 H 1.0869930 24 6 C 68 1 H 1.0878777 28 6 C 69 1 H 1.0776444 29 6 C 70 1 H 1.0788816 36 6 C 71 1 H 1.1015037 37 6 C 72 1 H 1.0812510 38 6 C 73 1 H 1.0871152 38 6 C 74 1 H 1.0875507 38 6 C 75 1 H 1.0871418 42 6 C 76 1 H 1.0772212 43 6 C 77 1 H 1.0788541 50 6 C 78 1 H 1.0973446 51 6 C 79 1 H 1.0808855 52 6 C 80 1 H 1.0869201 52 6 C 81 1 H 1.0861600 52 6 C 82 1 H 1.0872421 56 6 C 83 1 H 1.0767622 (min) 57 6 C 84 1 H 1.0784018 64 6 C 85 1 H 1.0965271 65 6 C 86 1 H 1.0811136 2 42 Mo 87 7 N 1.7282997 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0893854 1.1015037 1.0767622 6 C 6 C 20 1.4041532 1.5406637 1.3810744 6 C 7 N 15 1.3799088 1.4911120 1.2782012 6 C 8 O 6 1.2210393 1.2289636 1.2139225 7 N 42 Mo 4 1.9896441 2.0964160 1.7282997 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 4.50 9.99 13.21 18.98 19.95 25.52 eigval : 25.73 31.54 35.40 37.81 38.90 45.54 eigval : 48.38 53.78 59.39 68.30 73.81 87.55 eigval : 92.53 96.87 99.88 103.25 111.23 114.09 eigval : 125.26 130.10 135.89 145.98 147.68 155.68 eigval : 162.46 166.86 173.38 180.67 186.10 191.38 eigval : 196.03 201.71 208.47 215.79 218.00 224.01 eigval : 230.03 246.18 254.36 259.80 273.36 274.71 eigval : 283.72 285.64 287.26 291.60 294.08 306.18 eigval : 320.40 324.16 325.22 328.41 335.89 342.81 eigval : 351.06 357.73 367.01 372.13 381.83 409.24 eigval : 414.58 421.17 426.22 434.59 454.01 454.87 eigval : 462.24 472.02 472.20 476.68 482.06 492.15 eigval : 502.06 527.41 555.80 556.27 557.74 559.67 eigval : 560.96 565.86 574.25 580.71 600.40 606.97 eigval : 615.91 630.84 641.68 644.75 664.32 665.15 eigval : 667.71 684.41 703.40 709.56 719.10 725.48 eigval : 737.37 741.69 749.34 766.29 793.80 806.66 eigval : 821.94 829.25 829.73 835.14 836.26 852.32 eigval : 860.37 880.26 884.09 895.26 899.15 900.07 eigval : 904.42 905.47 909.85 911.70 912.11 916.55 eigval : 918.55 938.97 959.53 972.73 983.56 984.61 eigval : 985.57 987.37 991.14 991.27 992.83 1028.11 eigval : 1033.99 1037.31 1066.79 1069.26 1073.17 1080.53 eigval : 1089.00 1096.24 1098.83 1101.94 1104.35 1112.97 eigval : 1118.25 1125.97 1147.74 1150.91 1154.30 1160.08 eigval : 1179.49 1182.07 1185.13 1186.40 1193.78 1197.48 eigval : 1200.19 1213.16 1218.65 1219.67 1222.68 1225.10 eigval : 1227.04 1227.46 1259.36 1265.01 1267.03 1269.21 eigval : 1280.04 1290.62 1294.26 1299.82 1308.08 1308.99 eigval : 1326.69 1327.28 1331.74 1344.33 1349.28 1350.57 eigval : 1353.01 1355.10 1383.13 1391.34 1394.55 1397.29 eigval : 1400.57 1429.87 1439.03 1440.65 1443.70 1444.05 eigval : 1445.57 1447.16 1447.74 1450.55 1451.29 1454.86 eigval : 1457.87 1462.40 1463.37 1471.55 1476.26 1557.77 eigval : 1563.43 1564.89 1569.19 1574.10 1575.77 1577.10 eigval : 1599.17 1624.28 1641.60 1650.10 1666.19 1690.95 eigval : 1693.48 1701.38 2821.88 2859.55 2880.55 2885.67 eigval : 2893.52 2908.95 2911.32 2914.43 2917.30 2920.20 eigval : 2927.95 2934.38 2941.94 2952.43 2992.03 3027.45 eigval : 3029.59 3034.58 3035.06 3043.75 3048.64 3054.30 eigval : 3057.32 3058.24 3078.92 3087.95 3088.60 3104.48 eigval : 3104.60 3110.06 3116.63 3121.75 3126.36 3354.81 reduced masses (amu) 1: 24.76 2: 17.42 3: 18.63 4: 13.91 5: 19.18 6: 16.39 7: 14.51 8: 14.22 9: 17.33 10: 13.98 11: 13.95 12: 12.73 13: 13.62 14: 13.25 15: 13.91 16: 16.34 17: 13.94 18: 15.03 19: 13.35 20: 13.30 21: 13.73 22: 16.84 23: 13.34 24: 16.41 25: 12.86 26: 14.89 27: 16.79 28: 17.35 29: 13.65 30: 14.73 31: 16.77 32: 14.66 33: 14.24 34: 23.32 35: 20.00 36: 14.52 37: 14.48 38: 18.55 39: 15.58 40: 10.13 41: 2.66 42: 5.72 43: 2.08 44: 18.40 45: 14.07 46: 10.66 47: 15.33 48: 13.06 49: 16.24 50: 15.98 51: 14.02 52: 24.18 53: 19.29 54: 21.06 55: 16.56 56: 14.20 57: 17.07 58: 16.20 59: 20.43 60: 20.60 61: 12.39 62: 16.10 63: 14.11 64: 14.36 65: 17.70 66: 17.94 67: 14.97 68: 13.52 69: 14.24 70: 12.57 71: 13.14 72: 11.13 73: 11.11 74: 12.05 75: 10.99 76: 12.40 77: 11.67 78: 11.53 79: 11.15 80: 10.56 81: 10.60 82: 10.44 83: 10.78 84: 11.06 85: 11.31 86: 11.30 87: 11.61 88: 11.67 89: 11.50 90: 12.22 91: 11.59 92: 10.62 93: 11.54 94: 10.15 95: 10.68 96: 11.31 97: 10.64 98: 11.83 99: 11.47 100: 11.32 101: 11.06 102: 11.03 103: 10.96 104: 11.77 105: 12.07 106: 12.02 107: 12.00 108: 12.13 109: 12.13 110: 12.00 111: 4.79 112: 4.74 113: 5.39 114: 12.06 115: 12.30 116: 4.08 117: 4.98 118: 11.44 119: 4.14 120: 5.60 121: 5.44 122: 5.99 123: 8.53 124: 6.86 125: 3.24 126: 3.38 127: 9.52 128: 3.84 129: 7.40 130: 4.02 131: 5.64 132: 4.15 133: 9.71 134: 8.91 135: 9.40 136: 8.46 137: 6.26 138: 7.43 139: 8.16 140: 21.19 141: 6.80 142: 6.78 143: 6.64 144: 9.11 145: 7.02 146: 7.63 147: 9.68 148: 9.93 149: 9.66 150: 10.36 151: 8.60 152: 6.92 153: 8.35 154: 8.76 155: 8.23 156: 7.95 157: 10.18 158: 7.47 159: 6.26 160: 5.42 161: 4.52 162: 3.69 163: 4.03 164: 4.38 165: 5.05 166: 6.64 167: 7.44 168: 5.69 169: 7.47 170: 9.34 171: 7.14 172: 4.77 173: 7.01 174: 6.12 175: 6.09 176: 7.05 177: 3.97 178: 10.74 179: 11.15 180: 11.03 181: 3.14 182: 4.33 183: 4.09 184: 4.27 185: 3.65 186: 3.63 187: 11.91 188: 11.94 189: 11.82 190: 2.99 191: 3.28 192: 3.53 193: 3.34 194: 3.29 195: 12.10 196: 12.75 197: 10.92 198: 10.96 199: 10.83 200: 1.94 201: 2.41 202: 2.55 203: 2.49 204: 1.65 205: 1.95 206: 1.92 207: 11.10 208: 1.65 209: 2.48 210: 2.10 211: 9.55 212: 9.49 213: 10.20 214: 1.91 215: 1.85 216: 12.33 217: 11.79 218: 11.78 219: 11.79 220: 11.74 221: 11.72 222: 11.84 223: 12.69 224: 13.17 225: 13.14 226: 13.24 227: 12.84 228: 13.29 229: 13.31 230: 13.33 231: 1.71 232: 1.74 233: 1.93 234: 1.75 235: 1.90 236: 1.51 237: 1.94 238: 1.64 239: 1.72 240: 1.60 241: 1.83 242: 1.49 243: 1.76 244: 1.77 245: 1.73 246: 1.77 247: 1.84 248: 1.76 249: 1.56 250: 1.62 251: 1.54 252: 1.77 253: 1.87 254: 1.80 255: 1.83 256: 1.83 257: 1.82 258: 1.81 259: 1.82 260: 1.82 261: 1.88 262: 1.87 263: 1.87 264: 1.96 IR intensities (km·mol⁻¹) 1: 1.80 2: 0.65 3: 0.52 4: 0.92 5: 0.92 6: 0.51 7: 0.89 8: 3.82 9: 2.63 10: 6.04 11: 4.17 12: 13.83 13: 3.97 14: 0.34 15: 6.43 16: 0.75 17: 4.21 18: 1.54 19: 3.09 20: 2.29 21: 3.26 22: 3.76 23: 3.55 24: 1.29 25: 4.55 26: 4.91 27: 0.76 28: 2.43 29: 1.00 30: 0.63 31: 0.47 32: 4.77 33: 0.87 34: 2.14 35: 5.21 36: 2.21 37: 4.72 38: 6.34 39: 2.16 40: 1.19 41: 1.07 42: 2.56 43: 1.32 44: 8.29 45: 2.75 46: 9.69 47: 2.29 48: 2.51 49: 6.62 50: 5.70 51: 7.51 52: 9.47 53: 10.18 54: 7.29 55: 2.39 56: 6.29 57: 18.96 58: 3.48 59: 5.75 60: 19.32 61: 1.46 62: 0.55 63: 4.97 64: 3.91 65: 15.32 66: 14.06 67: 29.15 68: 8.20 69: 1.76 70: 14.62 71: 7.59 72: 11.65 73: 3.99 74: 6.95 75: 2.85 76: 22.66 77: 9.89 78: 9.56 79: 10.43 80: 3.47 81: 3.89 82: 3.01 83: 9.20 84: 9.41 85: 12.17 86: 12.03 87: 19.39 88: 39.26 89: 25.51 90: 69.32 91: 24.61 92: 9.92 93: 39.93 94: 20.49 95: 8.25 96: 12.90 97: 13.78 98: 32.81 99: 9.57 100: 25.44 101: 0.79 102: 2.63 103: 0.13 104: 4.54 105: 6.68 106: 43.65 107: 14.82 108: 25.78 109: 19.33 110: 37.01 111:113.88 112:161.81 113: 40.60 114: 24.46 115: 12.14 116: 50.26 117: 41.02 118: 37.41 119: 22.81 120: 3.45 121: 18.13 122: 2.78 123: 38.57 124: 5.71 125: 1.93 126: 3.50 127: 58.48 128: 7.86 129: 7.18 130: 0.97 131: 6.01 132: 9.83 133: 52.36 134:122.33 135: 35.65 136: 8.41 137: 35.94 138: 10.78 139: 7.00 140: 72.33 141: 49.32 142: 16.21 143: 54.44 144: 14.05 145: 14.74 146: 13.91 147:105.13 148: 16.84 149: 70.16 150: 62.82 151:110.55 152: 32.40 153:144.14 154: 48.30 155: 41.52 156: 74.16 157: 54.80 158: 4.82 159: 50.05 160: 11.51 161: 6.45 162: 8.46 163:104.67 164:148.26 165: 15.17 166:162.23 167:157.26 168:329.92 169:303.68 170: 43.94 171:266.25 172:129.78 173:227.65 174:126.12 175:193.84 176:304.37 177: 16.54 178:128.99 179:482.26 180:108.90 181: 22.03 182: 85.83 183: 31.68 184: 12.70 185: 34.75 186: 33.03 187: 0.92 188: 1.13 189: 22.81 190: 4.38 191: 65.94 192: 1.65 193:123.91 194: 79.56 195:723.69 196:860.82 197: 6.16 198: 30.84 199: 73.83 200: 2.54 201: 51.10 202: 31.36 203: 36.09 204: 19.55 205: 2.99 206: 14.72 207:179.73 208: 12.77 209: 53.49 210: 37.30 211: 10.07 212: 32.46 213: 10.43 214: 12.49 215: 20.85 216:****** 217: 44.86 218: 48.13 219:475.99 220: 62.63 221:143.47 222: 44.98 223:407.47 224:****** 225:324.49 226:664.60 227:289.63 228:476.19 229:487.22 230:451.01 231:127.56 232:111.65 233: 13.01 234: 55.91 235: 7.79 236: 62.70 237: 7.73 238: 1.54 239: 8.44 240: 67.11 241: 6.15 242: 11.79 243: 15.11 244: 15.81 245: 1.23 246: 1.51 247: 2.87 248: 1.59 249: 3.83 250: 1.17 251: 1.79 252: 18.50 253: 11.89 254: 13.32 255: 3.93 256: 1.20 257: 2.54 258: 1.33 259: 4.03 260: 0.33 261: 1.78 262: 4.92 263: 4.05 264: 67.98 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 4.50 -2.86118 ( 0.01%) -1.76962 ( 99.99%) -1.76970 2 9.99 -2.38880 ( 0.16%) -1.53345 ( 99.84%) -1.53482 3 13.21 -2.22379 ( 0.48%) -1.45093 ( 99.52%) -1.45468 4 18.98 -2.00894 ( 2.03%) -1.34346 ( 97.97%) -1.35700 5 19.95 -1.97933 ( 2.47%) -1.32865 ( 97.53%) -1.34475 6 25.52 -1.83369 ( 6.36%) -1.25576 ( 93.64%) -1.29250 7 25.73 -1.82878 ( 6.56%) -1.25330 ( 93.44%) -1.29104 8 31.54 -1.70847 ( 13.67%) -1.19305 ( 86.33%) -1.26349 9 35.40 -1.64010 ( 20.09%) -1.15880 ( 79.91%) -1.25549 10 37.81 -1.60118 ( 24.65%) -1.13929 ( 75.35%) -1.25315 11 38.90 -1.58442 ( 26.82%) -1.13089 ( 73.18%) -1.25252 12 45.54 -1.49135 ( 40.77%) -1.08419 ( 59.23%) -1.25021 13 48.38 -1.45567 ( 46.72%) -1.06628 ( 53.28%) -1.24820 14 53.78 -1.39336 ( 57.23%) -1.03496 ( 42.77%) -1.24009 15 59.39 -1.33492 ( 66.56%) -1.00556 ( 33.44%) -1.22479 16 68.30 -1.25271 ( 77.69%) -0.96413 ( 22.31%) -1.18834 17 73.81 -1.20727 ( 82.60%) -0.94119 ( 17.40%) -1.16098 18 87.55 -1.10732 ( 90.39%) -0.89058 ( 9.61%) -1.08649 19 92.53 -1.07510 ( 92.14%) -0.87422 ( 7.86%) -1.05932 20 96.87 -1.04842 ( 93.37%) -0.86064 ( 6.63%) -1.03597 21 99.88 -1.03062 ( 94.09%) -0.85157 ( 5.91%) -1.02004 22 103.25 -1.01131 ( 94.79%) -0.84172 ( 5.21%) -1.00247 23 111.23 -0.96819 ( 96.08%) -0.81968 ( 3.92%) -0.96237 24 114.09 -0.95352 ( 96.44%) -0.81216 ( 3.56%) -0.94849 25 125.26 -0.89966 ( 97.52%) -0.78448 ( 2.48%) -0.89681 26 130.10 -0.87793 ( 97.86%) -0.77326 ( 2.14%) -0.87569 27 135.89 -0.85299 ( 98.20%) -0.76036 ( 1.80%) -0.85132 28 145.98 -0.81217 ( 98.64%) -0.73915 ( 1.36%) -0.81117 29 147.68 -0.80558 ( 98.70%) -0.73571 ( 1.30%) -0.80467 30 155.68 -0.77568 ( 98.95%) -0.72009 ( 1.05%) -0.77510 31 162.46 -0.75163 ( 99.11%) -0.70746 ( 0.89%) -0.75124 32 166.86 -0.73660 ( 99.20%) -0.69954 ( 0.80%) -0.73630 33 173.38 -0.71511 ( 99.31%) -0.68818 ( 0.69%) -0.71493 34 180.67 -0.69214 ( 99.42%) -0.67598 ( 0.58%) -0.69205 35 186.10 -0.67570 ( 99.48%) -0.66720 ( 0.52%) -0.67565 36 191.38 -0.66022 ( 99.54%) -0.65892 ( 0.46%) -0.66022 37 196.03 -0.64700 ( 99.58%) -0.65181 ( 0.42%) -0.64702 38 201.71 -0.63130 ( 99.62%) -0.64334 ( 0.38%) -0.63135 39 208.47 -0.61331 ( 99.67%) -0.63359 ( 0.33%) -0.61338 40 215.79 -0.59456 ( 99.71%) -0.62336 ( 0.29%) -0.59464 41 218.00 -0.58904 ( 99.72%) -0.62034 ( 0.28%) -0.58913 42 224.01 -0.57437 ( 99.75%) -0.61229 ( 0.25%) -0.57447 43 230.03 -0.56014 ( 99.78%) -0.60443 ( 0.22%) -0.56024 44 246.18 -0.52408 ( 99.83%) -0.58433 ( 0.17%) -0.52419 45 254.36 -0.50689 ( 99.85%) -0.57464 ( 0.15%) -0.50700 46 259.80 -0.49585 ( 99.86%) -0.56837 ( 0.14%) -0.49595 47 273.36 -0.46955 ( 99.89%) -0.55331 ( 0.11%) -0.46964 48 274.71 -0.46702 ( 99.89%) -0.55185 ( 0.11%) -0.46711 49 283.72 -0.45055 ( 99.90%) -0.54228 ( 0.10%) -0.45064 50 285.64 -0.44712 ( 99.91%) -0.54028 ( 0.09%) -0.44720 51 287.26 -0.44425 ( 99.91%) -0.53861 ( 0.09%) -0.44434 52 291.60 -0.43669 ( 99.91%) -0.53417 ( 0.09%) -0.43678 53 294.08 -0.43242 ( 99.92%) -0.53166 ( 0.08%) -0.43251 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.466E+27 31630.500 179.820 202.965 ROT 0.111E+09 888.752 2.981 39.794 INT 0.517E+35 32519.252 182.801 242.760 TR 0.230E+29 1481.254 4.968 45.997 TOT 34000.5064 187.7691 288.7564 1208.1568 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.541833E-01 0.695370E+00 0.137197E+00 0.558173E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -158.152232989675 Eh :: ::.................................................:: :: total energy -158.710405912263 Eh :: :: zero point energy 0.641187153162 Eh :: :: G(RRHO) w/o ZPVE -0.083014230574 Eh :: :: G(RRHO) contrib. 0.558172922588 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -158.710405912263 Eh | | TOTAL ENTHALPY -158.015035503244 Eh | | TOTAL FREE ENERGY -158.152232989675 Eh | | GRADIENT NORM 0.000658042146 Eh/α | | HOMO-LUMO GAP 0.619920045863 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:06.262 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.735 sec * cpu-time: 0 d, 0 h, 6 min, 28.654 sec * ratio c/w: 11.873 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.267 sec * cpu-time: 0 d, 0 h, 0 min, 3.180 sec * ratio c/w: 11.888 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.754 sec * cpu-time: 0 d, 0 h, 2 min, 44.937 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.429 sec * cpu-time: 0 d, 0 h, 3 min, 37.928 sec * ratio c/w: 11.825 speedup