----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:44:13.108 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111111111111 # atoms in fragment 1/2: 94 1 fragment masses (1/2) : 838.74 1.01 CMA distance (Bohr) : 7.910 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 269 : : # atomic orbitals 268 : : # shells 152 : : # electrons 287 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -161.2526252 -0.161253E+03 0.445E-05 0.07 0.0 T 2 -161.2526252 0.313463E-08 0.153E-04 0.07 66.8 T 3 -161.2526252 -0.229841E-08 0.151E-04 0.07 68.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7612441 -20.7145 ... ... ... ... 138 2.0000 -0.3828574 -10.4181 139 2.0000 -0.3815300 -10.3820 140 2.0000 -0.3789489 -10.3117 141 2.0000 -0.3731984 -10.1552 142 2.0000 -0.3717975 -10.1171 143 2.0000 -0.3463800 -9.4255 144 0.7177 -0.3171995 -8.6314 (HOMO) 145 0.1536 -0.3146915 -8.5632 (LUMO) 146 0.1287 -0.3144956 -8.5579 147 -0.2930059 -7.9731 148 -0.2685086 -7.3065 149 -0.2666300 -7.2554 ... ... ... 268 1.7456106 47.5005 ------------------------------------------------------------- HL-Gap 0.0025080 Eh 0.0682 eV Fermi-level -0.3240802 Eh -8.8187 eV SCC (total) 0 d, 0 h, 0 min, 0.109 sec SCC setup ... 0 min, 0.003 sec ( 2.567%) Dispersion ... 0 min, 0.002 sec ( 1.792%) classical contributions ... 0 min, 0.000 sec ( 0.298%) integral evaluation ... 0 min, 0.016 sec ( 14.561%) iterations ... 0 min, 0.041 sec ( 37.832%) molecular gradient ... 0 min, 0.046 sec ( 41.817%) printout ... 0 min, 0.001 sec ( 1.097%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.328529387888 Eh :: :: total w/o Gsasa/hb -159.285726858686 Eh :: :: gradient norm 0.094133671154 Eh/a0 :: :: HOMO-LUMO gap 0.068245454718 eV :: ::.................................................:: :: SCC energy -161.252625195460 Eh :: :: -> isotropic ES 0.293009707948 Eh :: :: -> anisotropic ES 0.000551303891 Eh :: :: -> anisotropic XC 0.089557918911 Eh :: :: -> dispersion -0.147727434379 Eh :: :: -> Gsolv -0.087820827432 Eh :: :: -> Gelec -0.045018298231 Eh :: :: -> Gsasa -0.047326409073 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.914764046548 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000050 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9816603439137706E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010108 0.010226 0.010243 0.010366 0.010537 0.010608 0.010705 0.010877 0.011011 0.011138 0.011328 Highest eigenvalues 2.068778 2.131919 2.132504 2.133428 2.306833 2.311931 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -161.2526252 -0.161253E+03 0.589E-05 0.07 0.0 T 2 -161.2526252 0.196087E-07 0.622E-04 0.07 16.5 T 3 -161.2526252 -0.179897E-07 0.129E-04 0.07 79.4 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.042 sec * total energy : -159.3285294 Eh change 0.9807195E-09 Eh gradient norm : 0.0941334 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3699693 α lambda -0.2110430E-01 maximum displ.: 0.1136310 α in ANC's #55, #142, #52, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -161.3260008 -0.161326E+03 0.898E-01 0.00 0.0 T 2 -161.1650920 0.160909E+00 0.278E+00 1.32 1.0 T 3 -161.3281540 -0.163062E+00 0.971E-01 0.60 1.0 T 4 -161.3452910 -0.171370E-01 0.600E-01 0.22 1.0 T 5 -161.3605226 -0.152316E-01 0.152E-01 0.05 1.0 T 6 -161.3584370 0.208553E-02 0.217E-01 0.03 1.0 T 7 -161.3570373 0.139970E-02 0.170E-01 0.03 1.0 T 8 -161.3599369 -0.289953E-02 0.159E-01 0.08 1.0 T 9 -161.3609114 -0.974511E-03 0.796E-02 0.05 1.0 T 10 -161.3611563 -0.244923E-03 0.375E-02 0.07 1.0 T 11 -161.3611634 -0.706788E-05 0.366E-02 0.07 1.0 T 12 -161.3612182 -0.548216E-04 0.462E-03 0.06 2.2 T 13 -161.3612200 -0.184320E-05 0.146E-03 0.06 7.0 T 14 -161.3612200 0.603711E-07 0.158E-03 0.06 6.5 T 15 -161.3612198 0.116750E-06 0.218E-03 0.06 4.7 T 16 -161.3612200 -0.144275E-06 0.156E-03 0.06 6.6 T 17 -161.3612200 -0.279056E-07 0.138E-03 0.06 7.4 T 18 -161.3612201 -0.410588E-07 0.944E-04 0.06 10.9 T 19 -161.3612201 -0.378132E-07 0.301E-04 0.06 34.1 T SCC iter. ... 0 min, 0.318 sec gradient ... 0 min, 0.041 sec * total energy : -159.3427411 Eh change -0.1421175E-01 Eh gradient norm : 0.0363953 Eh/α predicted -0.1199879E-01 ( -15.57%) displ. norm : 0.3944324 α lambda -0.6564420E-02 maximum displ.: 0.1155249 α in ANC's #52, #31, #55, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -161.3808069 -0.161381E+03 0.861E-01 0.00 0.0 T 2 -161.2071177 0.173689E+00 0.289E+00 1.34 1.0 T 3 -161.3776105 -0.170493E+00 0.105E+00 0.65 1.0 T 4 -161.3965547 -0.189443E-01 0.742E-01 0.30 1.0 T 5 -161.4078648 -0.113101E-01 0.498E-01 0.15 1.0 T 6 -161.4177800 -0.991516E-02 0.146E-01 0.04 1.0 T 7 -161.4162574 0.152262E-02 0.199E-01 0.03 1.0 T 8 -161.4170219 -0.764555E-03 0.118E-01 0.04 1.0 T 9 -161.4184412 -0.141924E-02 0.788E-02 0.07 1.0 T 10 -161.4186263 -0.185103E-03 0.368E-02 0.06 1.0 T 11 -161.4186956 -0.693589E-04 0.913E-03 0.06 1.1 T 12 -161.4186887 0.690409E-05 0.169E-02 0.06 1.0 T 13 -161.4187013 -0.125402E-04 0.129E-03 0.06 7.9 T 14 -161.4187012 0.113044E-06 0.181E-03 0.06 5.7 T 15 -161.4187013 -0.112585E-06 0.106E-03 0.06 9.7 T 16 -161.4187012 0.943212E-07 0.181E-03 0.06 5.7 T 17 -161.4187013 -0.110599E-06 0.852E-04 0.06 12.0 T 18 -161.4187013 0.142605E-07 0.995E-04 0.06 10.3 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.042 sec * total energy : -159.3468886 Eh change -0.4147428E-02 Eh gradient norm : 0.0152903 Eh/α predicted -0.3800493E-02 ( -8.37%) displ. norm : 0.3733814 α lambda -0.2240795E-02 maximum displ.: 0.1139101 α in ANC's #13, #16, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -161.3886780 -0.161389E+03 0.875E-01 0.00 0.0 T 2 -161.2066789 0.181999E+00 0.296E+00 1.32 1.0 T 3 -161.3824985 -0.175820E+00 0.108E+00 0.65 1.0 T 4 -161.4039267 -0.214282E-01 0.763E-01 0.28 1.0 T 5 -161.4141760 -0.102493E-01 0.554E-01 0.15 1.0 T 6 -161.4277846 -0.136086E-01 0.387E-02 0.05 1.0 T 7 -161.4254024 0.238217E-02 0.216E-01 0.03 1.0 T 8 -161.4263910 -0.988562E-03 0.107E-01 0.03 1.0 T 9 -161.4277807 -0.138972E-02 0.249E-02 0.05 1.0 T 10 -161.4277029 0.778183E-04 0.449E-02 0.06 1.0 T 11 -161.4278073 -0.104340E-03 0.110E-02 0.05 1.0 T 12 -161.4278042 0.308474E-05 0.144E-02 0.05 1.0 T 13 -161.4278126 -0.845039E-05 0.180E-03 0.05 5.7 T 14 -161.4278127 -0.709083E-07 0.762E-04 0.05 13.5 T 15 -161.4278127 -0.100767E-07 0.367E-04 0.05 28.0 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.045 sec * total energy : -159.3486209 Eh change -0.1732318E-02 Eh gradient norm : 0.0123017 Eh/α predicted -0.1276771E-02 ( -26.30%) displ. norm : 0.5461523 α lambda -0.2231773E-02 maximum displ.: 0.1990185 α in ANC's #13, #16, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -161.3814133 -0.161381E+03 0.917E-01 0.01 0.0 T 2 -161.1748537 0.206560E+00 0.318E+00 1.32 1.0 T 3 -161.3718787 -0.197025E+00 0.115E+00 0.66 1.0 T 4 -161.3979994 -0.261207E-01 0.814E-01 0.27 1.0 T 5 -161.4144829 -0.164836E-01 0.482E-01 0.11 1.0 T 6 -161.4210884 -0.660547E-02 0.263E-01 0.02 1.0 T 7 -161.4098450 0.112435E-01 0.448E-01 0.02 1.0 T 8 -161.4246517 -0.148068E-01 0.107E-01 0.06 1.0 T 9 -161.4249695 -0.317764E-03 0.290E-02 0.05 1.0 T 10 -161.4249766 -0.709822E-05 0.207E-02 0.05 1.0 T 11 -161.4249921 -0.155613E-04 0.139E-02 0.04 1.0 T 12 -161.4249830 0.910533E-05 0.211E-02 0.05 1.0 T 13 -161.4250028 -0.198053E-04 0.103E-03 0.05 10.0 T 14 -161.4250013 0.153590E-05 0.567E-03 0.05 1.8 T 15 -161.4250028 -0.154840E-05 0.624E-04 0.05 16.4 T 16 -161.4250028 0.145798E-07 0.899E-04 0.05 11.4 T 17 -161.4250028 0.392905E-08 0.868E-04 0.05 11.8 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.045 sec * total energy : -159.3503272 Eh change -0.1706287E-02 Eh gradient norm : 0.0114904 Eh/α predicted -0.1448743E-02 ( -15.09%) displ. norm : 0.5765403 α lambda -0.1665032E-02 maximum displ.: 0.2449960 α in ANC's #13, #16, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -161.3853429 -0.161385E+03 0.816E-01 0.01 0.0 T 2 -161.2136366 0.171706E+00 0.290E+00 1.19 1.0 T 3 -161.3677247 -0.154088E+00 0.112E+00 0.54 1.0 T 4 -161.3939497 -0.262250E-01 0.761E-01 0.18 1.0 T 5 -161.4165495 -0.225998E-01 0.209E-01 0.05 1.0 T 6 -161.4152300 0.131947E-02 0.138E-01 0.02 1.0 T 7 -161.4125813 0.264872E-02 0.283E-01 0.01 1.0 T 8 -161.4186500 -0.606870E-02 0.248E-02 0.04 1.0 T 9 -161.4185967 0.533138E-04 0.499E-02 0.05 1.0 T 10 -161.4187192 -0.122523E-03 0.780E-03 0.04 1.3 T 11 -161.4187206 -0.140961E-05 0.757E-03 0.04 1.4 T 12 -161.4187207 -0.415081E-07 0.759E-03 0.04 1.4 T 13 -161.4187227 -0.205192E-05 0.366E-03 0.04 2.8 T 14 -161.4187225 0.267378E-06 0.428E-03 0.04 2.4 T 15 -161.4187229 -0.416372E-06 0.313E-03 0.04 3.3 T 16 -161.4187233 -0.415950E-06 0.104E-03 0.04 9.8 T 17 -161.4187233 -0.370578E-07 0.373E-04 0.04 27.5 T 18 -161.4187233 0.285847E-07 0.882E-04 0.04 11.6 T SCC iter. ... 0 min, 0.273 sec gradient ... 0 min, 0.048 sec * total energy : -159.3516431 Eh change -0.1315910E-02 Eh gradient norm : 0.0138081 Eh/α predicted -0.1109245E-02 ( -15.71%) displ. norm : 0.5978767 α lambda -0.1468362E-02 maximum displ.: 0.2802810 α in ANC's #13, #10, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -161.3948289 -0.161395E+03 0.661E-01 0.01 0.0 T 2 -161.2604302 0.134399E+00 0.250E+00 1.00 1.0 T 3 -161.3704799 -0.110050E+00 0.104E+00 0.40 1.0 T 4 -161.3992888 -0.288089E-01 0.612E-01 0.11 1.0 T 5 -161.4126373 -0.133484E-01 0.277E-01 0.02 1.0 T 6 -161.4151140 -0.247676E-02 0.109E-01 0.02 1.0 T 7 -161.4117552 0.335884E-02 0.187E-01 0.03 1.0 T 8 -161.4157756 -0.402041E-02 0.431E-02 0.04 1.0 T 9 -161.4158348 -0.591879E-04 0.134E-02 0.04 1.0 T 10 -161.4157998 0.350055E-04 0.341E-02 0.03 1.0 T 11 -161.4158395 -0.397283E-04 0.197E-02 0.04 1.0 T 12 -161.4158526 -0.130813E-04 0.111E-02 0.04 1.0 T 13 -161.4158563 -0.375968E-05 0.641E-03 0.04 1.6 T 14 -161.4158579 -0.157904E-05 0.333E-03 0.04 3.1 T 15 -161.4158582 -0.281635E-06 0.211E-03 0.04 4.9 T 16 -161.4158584 -0.197619E-06 0.554E-04 0.04 18.5 T 17 -161.4158584 -0.185406E-07 0.175E-04 0.04 58.7 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.048 sec * total energy : -159.3528472 Eh change -0.1204142E-02 Eh gradient norm : 0.0136072 Eh/α predicted -0.9966315E-03 ( -17.23%) displ. norm : 0.6142057 α lambda -0.1399859E-02 maximum displ.: 0.3033679 α in ANC's #13, #9, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -161.4064556 -0.161406E+03 0.493E-01 0.01 0.0 T 2 -161.3071920 0.992636E-01 0.206E+00 0.73 1.0 T 3 -161.3794715 -0.722795E-01 0.933E-01 0.25 1.0 T 4 -161.4133683 -0.338969E-01 0.291E-01 0.05 1.0 T 5 -161.4100181 0.335022E-02 0.280E-01 0.02 1.0 T 6 -161.4071654 0.285270E-02 0.397E-01 0.03 1.0 T 7 -161.4109310 -0.376562E-02 0.385E-01 0.08 1.0 T 8 -161.4161859 -0.525487E-02 0.164E-01 0.05 1.0 T 9 -161.4174172 -0.123132E-02 0.256E-02 0.04 1.0 T 10 -161.4174400 -0.227737E-04 0.194E-02 0.03 1.0 T 11 -161.4174621 -0.220625E-04 0.173E-03 0.04 5.9 T 12 -161.4174590 0.301248E-05 0.780E-03 0.04 1.3 T 13 -161.4174596 -0.580402E-06 0.725E-03 0.04 1.4 T 14 -161.4174613 -0.166265E-05 0.437E-03 0.04 2.3 T 15 -161.4174620 -0.762303E-06 0.160E-03 0.04 6.4 T 16 -161.4174621 -0.834003E-07 0.933E-04 0.04 11.0 T 17 -161.4174622 -0.413483E-07 0.260E-04 0.04 39.5 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.051 sec * total energy : -159.3539910 Eh change -0.1143730E-02 Eh gradient norm : 0.0115155 Eh/α predicted -0.9639763E-03 ( -15.72%) displ. norm : 0.6128258 α lambda -0.1210853E-02 maximum displ.: 0.3092836 α in ANC's #13, #9, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -161.4149665 -0.161415E+03 0.376E-01 0.01 0.0 T 2 -161.3355460 0.794204E-01 0.176E+00 0.55 1.0 T 3 -161.3904842 -0.549382E-01 0.828E-01 0.17 1.0 T 4 -161.4208118 -0.303275E-01 0.930E-02 0.04 1.0 T 5 -161.4141291 0.668272E-02 0.308E-01 0.02 1.0 T 6 -161.4105593 0.356974E-02 0.374E-01 0.04 1.0 T 7 -161.4175226 -0.696331E-02 0.276E-01 0.06 1.0 T 8 -161.4208059 -0.328325E-02 0.743E-02 0.04 1.0 T 9 -161.4210377 -0.231814E-03 0.305E-02 0.04 1.0 T 10 -161.4210762 -0.384631E-04 0.646E-03 0.03 1.6 T 11 -161.4210777 -0.156479E-05 0.167E-03 0.03 6.1 T 12 -161.4210773 0.426394E-06 0.291E-03 0.04 3.5 T 13 -161.4210769 0.437132E-06 0.443E-03 0.04 2.3 T 14 -161.4210777 -0.812096E-06 0.172E-03 0.03 6.0 T 15 -161.4210776 0.499770E-07 0.198E-03 0.03 5.2 T 16 -161.4210778 -0.187136E-06 0.153E-04 0.03 67.1 T 17 -161.4210778 -0.512671E-09 0.471E-05 0.03 217.9 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.050 sec * total energy : -159.3550014 Eh change -0.1010479E-02 Eh gradient norm : 0.0107491 Eh/α predicted -0.8327979E-03 ( -17.58%) displ. norm : 0.6367747 α lambda -0.1153610E-02 maximum displ.: 0.3207848 α in ANC's #13, #9, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -161.4216274 -0.161422E+03 0.280E-01 0.02 0.0 T 2 -161.3578688 0.637585E-01 0.150E+00 0.39 1.0 T 3 -161.4081874 -0.503186E-01 0.603E-01 0.10 1.0 T 4 -161.4224989 -0.143114E-01 0.228E-01 0.02 1.0 T 5 -161.4194254 0.307352E-02 0.327E-01 0.02 1.0 T 6 -161.4190395 0.385897E-03 0.184E-01 0.02 1.0 T 7 -161.4245789 -0.553945E-02 0.501E-02 0.04 1.0 T 8 -161.4246477 -0.687497E-04 0.422E-02 0.04 1.0 T 9 -161.4247079 -0.602069E-04 0.185E-02 0.04 1.0 T 10 -161.4247229 -0.150633E-04 0.433E-03 0.03 2.4 T 11 -161.4247231 -0.168019E-06 0.389E-03 0.04 2.6 T 12 -161.4247235 -0.452489E-06 0.942E-04 0.04 10.9 T 13 -161.4247237 -0.134657E-06 0.377E-04 0.04 27.2 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.044 sec * total energy : -159.3559750 Eh change -0.9735806E-03 Eh gradient norm : 0.0094515 Eh/α predicted -0.8107691E-03 ( -16.72%) displ. norm : 0.6740462 α lambda -0.1111226E-02 maximum displ.: 0.3249163 α in ANC's #9, #13, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -161.4216548 -0.161422E+03 0.299E-01 0.02 0.0 T 2 -161.3526588 0.689960E-01 0.158E+00 0.42 1.0 T 3 -161.4049314 -0.522726E-01 0.673E-01 0.12 1.0 T 4 -161.4244301 -0.194987E-01 0.149E-01 0.03 1.0 T 5 -161.4150312 0.939896E-02 0.460E-01 0.02 1.0 T 6 -161.4159895 -0.958371E-03 0.295E-01 0.03 1.0 T 7 -161.4250671 -0.907757E-02 0.595E-02 0.04 1.0 T 8 -161.4250405 0.266476E-04 0.673E-02 0.04 1.0 T 9 -161.4252428 -0.202336E-03 0.959E-03 0.04 1.1 T 10 -161.4252463 -0.350982E-05 0.160E-03 0.04 6.4 T 11 -161.4252462 0.139824E-06 0.213E-03 0.04 4.8 T 12 -161.4252463 -0.186069E-06 0.123E-03 0.04 8.4 T 13 -161.4252464 -0.674412E-07 0.242E-04 0.04 42.3 T 14 -161.4252464 0.331993E-07 0.877E-04 0.04 11.7 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.045 sec * total energy : -159.3568907 Eh change -0.9157021E-03 Eh gradient norm : 0.0096569 Eh/α predicted -0.8080496E-03 ( -11.76%) displ. norm : 0.6387354 α lambda -0.1060732E-02 maximum displ.: 0.3060520 α in ANC's #9, #13, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -161.4303099 -0.161430E+03 0.115E-01 0.04 0.0 T 2 -161.4043526 0.259573E-01 0.810E-01 0.02 1.0 T 3 -161.4294186 -0.250660E-01 0.159E-01 0.03 1.0 T 4 -161.4256022 0.381643E-02 0.323E-01 0.06 1.0 T 5 -161.4263932 -0.791036E-03 0.178E-01 0.05 1.0 T 6 -161.4286520 -0.225878E-02 0.152E-01 0.02 1.0 T 7 -161.4306266 -0.197460E-02 0.192E-02 0.04 1.0 T 8 -161.4306458 -0.192191E-04 0.110E-02 0.04 1.0 T 9 -161.4306349 0.108756E-04 0.187E-02 0.04 1.0 T 10 -161.4306516 -0.166414E-04 0.204E-03 0.04 5.0 T 11 -161.4306517 -0.129028E-06 0.773E-04 0.04 13.3 T 12 -161.4306515 0.174398E-06 0.210E-03 0.04 4.9 T 13 -161.4306517 -0.200800E-06 0.331E-04 0.04 31.0 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.043 sec * total energy : -159.3575600 Eh change -0.6693155E-03 Eh gradient norm : 0.0145096 Eh/α predicted -0.7467486E-03 ( 11.57%) displ. norm : 0.6341754 α lambda -0.9745032E-03 maximum displ.: 0.3042208 α in ANC's #9, #13, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -161.4117361 -0.161412E+03 0.464E-01 0.01 0.0 T 2 -161.3132888 0.984473E-01 0.207E+00 0.58 1.0 T 3 -161.3870096 -0.737207E-01 0.888E-01 0.16 1.0 T 4 -161.4157510 -0.287414E-01 0.249E-01 0.06 1.0 T 5 -161.4172583 -0.150735E-02 0.210E-01 0.03 1.0 T 6 -161.4098071 0.745124E-02 0.491E-01 0.02 1.0 T 7 -161.4198607 -0.100536E-01 0.148E-01 0.05 1.0 T 8 -161.4206865 -0.825781E-03 0.683E-02 0.04 1.0 T 9 -161.4208624 -0.175938E-03 0.187E-02 0.03 1.0 T 10 -161.4208994 -0.369962E-04 0.418E-03 0.04 2.5 T 11 -161.4208967 0.268894E-05 0.749E-03 0.04 1.4 T 12 -161.4208986 -0.186051E-05 0.435E-03 0.04 2.4 T 13 -161.4208996 -0.105336E-05 0.193E-03 0.04 5.3 T 14 -161.4209000 -0.346815E-06 0.846E-04 0.04 12.1 T 15 -161.4209000 -0.537244E-07 0.248E-04 0.04 41.4 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.044 sec * total energy : -159.3580554 Eh change -0.4953572E-03 Eh gradient norm : 0.0164256 Eh/α predicted -0.6832164E-03 ( 37.92%) displ. norm : 0.2993523 α lambda -0.5684560E-03 maximum displ.: 0.1432732 α in ANC's #3, #9, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -161.4198938 -0.161420E+03 0.147E-01 0.06 0.0 T 2 -161.4045929 0.153008E-01 0.361E-01 0.03 1.0 T 3 -161.4051689 -0.575935E-03 0.638E-01 0.09 1.0 T 4 -161.4152797 -0.101108E-01 0.362E-01 0.04 1.0 T 5 -161.4222839 -0.700423E-02 0.867E-02 0.03 1.0 T 6 -161.4225675 -0.283574E-03 0.846E-02 0.04 1.0 T 7 -161.4227467 -0.179184E-03 0.407E-02 0.05 1.0 T 8 -161.4228207 -0.740122E-04 0.323E-02 0.04 1.0 T 9 -161.4228762 -0.554764E-04 0.111E-02 0.04 1.0 T 10 -161.4228842 -0.803324E-05 0.631E-03 0.04 1.6 T 11 -161.4228873 -0.307133E-05 0.184E-03 0.04 5.6 T 12 -161.4228876 -0.336311E-06 0.146E-03 0.04 7.0 T 13 -161.4228878 -0.239419E-06 0.335E-04 0.04 30.6 T 14 -161.4228878 -0.201098E-08 0.309E-04 0.04 33.2 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.048 sec * total energy : -159.3584115 Eh change -0.3561040E-03 Eh gradient norm : 0.0156053 Eh/α predicted -0.3096985E-03 ( -13.03%) displ. norm : 0.4410921 α lambda -0.9552545E-03 maximum displ.: 0.2122421 α in ANC's #3, #9, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -161.4304865 -0.161430E+03 0.980E-02 0.02 0.0 T 2 -161.4081930 0.222935E-01 0.395E-01 0.09 1.0 T 3 -161.4200910 -0.118980E-01 0.534E-01 0.08 1.0 T 4 -161.4312385 -0.111476E-01 0.647E-02 0.04 1.0 T 5 -161.4312305 0.804368E-05 0.584E-02 0.04 1.0 T 6 -161.4306574 0.573086E-03 0.129E-01 0.03 1.0 T 7 -161.4313990 -0.741620E-03 0.215E-02 0.04 1.0 T 8 -161.4314175 -0.184962E-04 0.681E-03 0.04 1.5 T 9 -161.4314186 -0.109187E-05 0.238E-03 0.04 4.3 T 10 -161.4314186 -0.339688E-08 0.369E-03 0.04 2.8 T 11 -161.4314190 -0.421929E-06 0.222E-03 0.04 4.6 T 12 -161.4314193 -0.230265E-06 0.749E-04 0.04 13.7 T 13 -161.4314193 -0.184281E-07 0.527E-04 0.04 19.5 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.043 sec * total energy : -159.3589293 Eh change -0.5178313E-03 Eh gradient norm : 0.0122562 Eh/α predicted -0.5705559E-03 ( 10.18%) displ. norm : 0.5231379 α lambda -0.6808794E-03 maximum displ.: 0.2435225 α in ANC's #3, #9, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -161.4212617 -0.161421E+03 0.356E-01 0.02 0.0 T 2 -161.3375585 0.837033E-01 0.182E+00 0.43 1.0 T 3 -161.4059025 -0.683440E-01 0.679E-01 0.10 1.0 T 4 -161.4256115 -0.197090E-01 0.850E-02 0.03 1.0 T 5 -161.4209945 0.461702E-02 0.192E-01 0.07 1.0 T 6 -161.4233470 -0.235254E-02 0.218E-01 0.02 1.0 T 7 -161.4259954 -0.264839E-02 0.320E-02 0.04 1.0 T 8 -161.4259482 0.472524E-04 0.434E-02 0.04 1.0 T 9 -161.4260268 -0.786641E-04 0.608E-03 0.04 1.7 T 10 -161.4260280 -0.119848E-05 0.508E-03 0.04 2.0 T 11 -161.4260291 -0.105170E-05 0.219E-03 0.04 4.7 T 12 -161.4260292 -0.159215E-06 0.641E-04 0.04 16.0 T 13 -161.4260292 0.361640E-07 0.112E-03 0.04 9.2 T 14 -161.4260292 -0.492029E-07 0.561E-04 0.04 18.3 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.039 sec * total energy : -159.3594809 Eh change -0.5515310E-03 Eh gradient norm : 0.0096019 Eh/α predicted -0.4336093E-03 ( -21.38%) displ. norm : 0.6082941 α lambda -0.8855696E-03 maximum displ.: 0.2959035 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -161.4155719 -0.161416E+03 0.445E-01 0.02 0.0 T 2 -161.3114058 0.104166E+00 0.211E+00 0.53 1.0 T 3 -161.3894061 -0.780003E-01 0.899E-01 0.13 1.0 T 4 -161.4212983 -0.318922E-01 0.134E-01 0.02 1.0 T 5 -161.4208830 0.415233E-03 0.125E-01 0.07 1.0 T 6 -161.4224490 -0.156601E-02 0.155E-01 0.02 1.0 T 7 -161.4236538 -0.120478E-02 0.179E-02 0.04 1.0 T 8 -161.4236355 0.182711E-04 0.250E-02 0.04 1.0 T 9 -161.4236405 -0.490450E-05 0.244E-02 0.04 1.0 T 10 -161.4236624 -0.219402E-04 0.135E-02 0.04 1.0 T 11 -161.4236698 -0.737159E-05 0.426E-03 0.04 2.4 T 12 -161.4236706 -0.848916E-06 0.583E-04 0.04 17.6 T 13 -161.4236706 0.480415E-07 0.101E-03 0.04 10.1 T 14 -161.4236705 0.223739E-07 0.140E-03 0.04 7.3 T 15 -161.4236706 -0.798273E-07 0.307E-04 0.04 33.4 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.050 sec * total energy : -159.3600813 Eh change -0.6004283E-03 Eh gradient norm : 0.0152976 Eh/α predicted -0.6066307E-03 ( 1.03%) displ. norm : 0.5570971 α lambda -0.6549422E-03 maximum displ.: 0.2786327 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -161.4174226 -0.161417E+03 0.318E-01 0.02 0.0 T 2 -161.3352686 0.821541E-01 0.177E+00 0.38 1.0 T 3 -161.4079859 -0.727174E-01 0.548E-01 0.08 1.0 T 4 -161.4205032 -0.125172E-01 0.130E-01 0.03 1.0 T 5 -161.4204487 0.545080E-04 0.810E-02 0.05 1.0 T 6 -161.4172980 0.315064E-02 0.149E-01 0.02 1.0 T 7 -161.4210588 -0.376072E-02 0.179E-02 0.04 1.0 T 8 -161.4209849 0.739043E-04 0.461E-02 0.03 1.0 T 9 -161.4210735 -0.886793E-04 0.472E-03 0.04 2.2 T 10 -161.4210727 0.836492E-06 0.573E-03 0.04 1.8 T 11 -161.4210737 -0.957024E-06 0.349E-03 0.04 2.9 T 12 -161.4210740 -0.306582E-06 0.239E-03 0.04 4.3 T 13 -161.4210742 -0.234732E-06 0.594E-04 0.04 17.3 T 14 -161.4210742 -0.139283E-07 0.177E-04 0.04 58.0 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.048 sec * total energy : -159.3605948 Eh change -0.5135317E-03 Eh gradient norm : 0.0130479 Eh/α predicted -0.4291088E-03 ( -16.44%) displ. norm : 0.5448679 α lambda -0.7257198E-03 maximum displ.: 0.2816115 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -161.4245106 -0.161425E+03 0.222E-01 0.02 0.0 T 2 -161.3618955 0.626151E-01 0.147E+00 0.24 1.0 T 3 -161.4212237 -0.593282E-01 0.256E-01 0.09 1.0 T 4 -161.4237411 -0.251739E-02 0.124E-01 0.02 1.0 T 5 -161.4255799 -0.183878E-02 0.883E-02 0.05 1.0 T 6 -161.4261666 -0.586671E-03 0.483E-02 0.03 1.0 T 7 -161.4262611 -0.945445E-04 0.179E-02 0.03 1.0 T 8 -161.4262772 -0.161001E-04 0.574E-03 0.04 1.8 T 9 -161.4262782 -0.958534E-06 0.235E-03 0.04 4.4 T 10 -161.4262773 0.880475E-06 0.476E-03 0.04 2.2 T 11 -161.4262776 -0.291299E-06 0.437E-03 0.04 2.3 T 12 -161.4262783 -0.697965E-06 0.160E-03 0.04 6.4 T 13 -161.4262784 -0.128344E-06 0.263E-04 0.04 39.1 T 14 -161.4262784 -0.218762E-08 0.135E-04 0.04 75.8 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.045 sec * total energy : -159.3611337 Eh change -0.5388746E-03 Eh gradient norm : 0.0078315 Eh/α predicted -0.4705880E-03 ( -12.67%) displ. norm : 0.7120343 α lambda -0.6606850E-03 maximum displ.: 0.3733176 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -161.4195832 -0.161420E+03 0.290E-01 0.02 0.0 T 2 -161.3480894 0.714938E-01 0.166E+00 0.27 1.0 T 3 -161.4127686 -0.646793E-01 0.287E-01 0.09 1.0 T 4 -161.4201837 -0.741508E-02 0.203E-01 0.03 1.0 T 5 -161.4199501 0.233638E-03 0.227E-01 0.04 1.0 T 6 -161.4222578 -0.230774E-02 0.977E-02 0.03 1.0 T 7 -161.4224860 -0.228171E-03 0.555E-02 0.04 1.0 T 8 -161.4225006 -0.145972E-04 0.549E-02 0.03 1.0 T 9 -161.4226383 -0.137676E-03 0.147E-02 0.04 1.0 T 10 -161.4226472 -0.888692E-05 0.233E-03 0.04 4.4 T 11 -161.4226468 0.405520E-06 0.477E-03 0.04 2.1 T 12 -161.4226476 -0.842574E-06 0.169E-03 0.04 6.1 T 13 -161.4226478 -0.187502E-06 0.523E-04 0.04 19.6 T 14 -161.4226478 -0.307693E-07 0.437E-04 0.04 23.5 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.043 sec * total energy : -159.3616196 Eh change -0.4859149E-03 Eh gradient norm : 0.0094298 Eh/α predicted -0.4978243E-03 ( 2.45%) displ. norm : 0.6061415 α lambda -0.6079482E-03 maximum displ.: 0.3272441 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.8890843 α energy gain -0.3309022E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9508692086894522E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010130 0.010281 0.010327 0.010512 0.010732 0.010778 0.010968 0.011133 0.011306 0.011477 0.011541 Highest eigenvalues 2.154628 2.247521 2.248614 2.251721 2.341730 2.347131 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -161.4237421 -0.161424E+03 0.204E-01 0.03 0.0 T 2 -161.3656330 0.581091E-01 0.143E+00 0.19 1.0 T 3 -161.4238883 -0.582554E-01 0.136E-01 0.03 1.0 T 4 -161.4218561 0.203225E-02 0.133E-01 0.07 1.0 T 5 -161.4236507 -0.179465E-02 0.102E-01 0.02 1.0 T 6 -161.4248497 -0.119893E-02 0.618E-02 0.04 1.0 T 7 -161.4249592 -0.109531E-03 0.183E-02 0.04 1.0 T 8 -161.4249643 -0.509988E-05 0.920E-03 0.04 1.1 T 9 -161.4249672 -0.292687E-05 0.420E-03 0.04 2.4 T 10 -161.4249678 -0.540592E-06 0.152E-03 0.04 6.7 T 11 -161.4249678 -0.456140E-08 0.133E-03 0.04 7.7 T 12 -161.4249677 0.404012E-07 0.163E-03 0.04 6.3 T 13 -161.4249678 -0.890805E-07 0.831E-04 0.04 12.4 T 14 -161.4249679 -0.286585E-07 0.177E-04 0.04 58.1 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.037 sec * total energy : -159.3620945 Eh change -0.4748689E-03 Eh gradient norm : 0.0074168 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0918907 α lambda -0.2325802E-03 maximum displ.: 0.0318372 α in ANC's #3, #7, #20, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -161.4288911 -0.161429E+03 0.454E-02 0.04 0.0 T 2 -161.4240805 0.481063E-02 0.364E-01 0.02 1.0 T 3 -161.4289057 -0.482514E-02 0.384E-02 0.03 1.0 T 4 -161.4287762 0.129431E-03 0.401E-02 0.03 1.0 T 5 -161.4286728 0.103445E-03 0.432E-02 0.05 1.0 T 6 -161.4289582 -0.285389E-03 0.705E-03 0.04 1.5 T 7 -161.4289565 0.164177E-05 0.814E-03 0.04 1.3 T 8 -161.4289591 -0.257641E-05 0.276E-03 0.04 3.7 T 9 -161.4289594 -0.262793E-06 0.144E-03 0.04 7.1 T 10 -161.4289594 -0.479702E-07 0.921E-04 0.04 11.1 T 11 -161.4289594 -0.348585E-07 0.130E-04 0.04 79.1 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.049 sec * total energy : -159.3622811 Eh change -0.1866439E-03 Eh gradient norm : 0.0033832 Eh/α predicted -0.1173280E-03 ( -37.14%) displ. norm : 0.2654638 α lambda -0.3881744E-03 maximum displ.: 0.0977661 α in ANC's #3, #7, #20, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -161.4331424 -0.161433E+03 0.885E-02 0.05 0.0 T 2 -161.4114448 0.216976E-01 0.591E-01 0.07 1.0 T 3 -161.4333774 -0.219326E-01 0.551E-02 0.03 1.0 T 4 -161.4330846 0.292859E-03 0.577E-02 0.05 1.0 T 5 -161.4313361 0.174851E-02 0.134E-01 0.02 1.0 T 6 -161.4334529 -0.211680E-02 0.293E-02 0.04 1.0 T 7 -161.4334670 -0.141584E-04 0.210E-02 0.04 1.0 T 8 -161.4334825 -0.155165E-04 0.883E-03 0.04 1.2 T 9 -161.4334849 -0.231270E-05 0.528E-03 0.04 1.9 T 10 -161.4334859 -0.107915E-05 0.115E-03 0.04 9.0 T 11 -161.4334860 -0.705795E-07 0.478E-04 0.04 21.5 T 12 -161.4334860 0.966676E-08 0.683E-04 0.04 15.0 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.046 sec * total energy : -159.3625645 Eh change -0.2833981E-03 Eh gradient norm : 0.0044378 Eh/α predicted -0.2077687E-03 ( -26.69%) displ. norm : 0.3704598 α lambda -0.3552048E-03 maximum displ.: 0.1392365 α in ANC's #3, #7, #20, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -161.4333408 -0.161433E+03 0.102E-01 0.05 0.0 T 2 -161.4110835 0.222572E-01 0.425E-01 0.07 1.0 T 3 -161.4282536 -0.171701E-01 0.415E-01 0.05 1.0 T 4 -161.4326514 -0.439778E-02 0.942E-02 0.06 1.0 T 5 -161.4335220 -0.870591E-03 0.938E-02 0.03 1.0 T 6 -161.4339003 -0.378295E-03 0.543E-02 0.04 1.0 T 7 -161.4339903 -0.899468E-04 0.250E-02 0.04 1.0 T 8 -161.4340131 -0.228271E-04 0.485E-03 0.04 2.1 T 9 -161.4340128 0.286672E-06 0.607E-03 0.04 1.7 T 10 -161.4340136 -0.795053E-06 0.400E-03 0.04 2.6 T 11 -161.4340143 -0.696962E-06 0.106E-03 0.04 9.7 T 12 -161.4340144 -0.677621E-07 0.632E-04 0.04 16.2 T 13 -161.4340144 -0.171513E-07 0.335E-04 0.04 30.7 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.040 sec * total energy : -159.3628675 Eh change -0.3029935E-03 Eh gradient norm : 0.0077932 Eh/α predicted -0.2020817E-03 ( -33.30%) displ. norm : 0.6548237 α lambda -0.6194972E-03 maximum displ.: 0.2428723 α in ANC's #3, #7, #20, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -161.4267895 -0.161427E+03 0.208E-01 0.07 0.0 T 2 -161.4066340 0.201556E-01 0.453E-01 0.05 1.0 T 3 -161.4150759 -0.844198E-02 0.625E-01 0.09 1.0 T 4 -161.4249630 -0.988712E-02 0.331E-01 0.05 1.0 T 5 -161.4229476 0.201541E-02 0.351E-01 0.05 1.0 T 6 -161.4268749 -0.392725E-02 0.222E-01 0.02 1.0 T 7 -161.4290959 -0.222105E-02 0.103E-01 0.05 1.0 T 8 -161.4296683 -0.572323E-03 0.299E-02 0.04 1.0 T 9 -161.4297098 -0.415774E-04 0.116E-02 0.04 1.0 T 10 -161.4297131 -0.329857E-05 0.925E-03 0.04 1.1 T 11 -161.4297165 -0.339338E-05 0.302E-03 0.04 3.4 T 12 -161.4297168 -0.318651E-06 0.108E-03 0.04 9.5 T 13 -161.4297168 0.381986E-07 0.116E-03 0.04 8.8 T 14 -161.4297169 -0.596762E-07 0.421E-04 0.04 24.4 T 15 -161.4297169 -0.381664E-08 0.332E-04 0.04 30.9 T SCC iter. ... 0 min, 0.277 sec gradient ... 0 min, 0.043 sec * total energy : -159.3633922 Eh change -0.5246744E-03 Eh gradient norm : 0.0140212 Eh/α predicted -0.4425752E-03 ( -15.65%) displ. norm : 0.6546213 α lambda -0.7440695E-03 maximum displ.: 0.2396358 α in ANC's #3, #7, #20, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -161.4211891 -0.161421E+03 0.199E-01 0.06 0.0 T 2 -161.4007000 0.204891E-01 0.790E-01 0.02 1.0 T 3 -161.4102204 -0.952036E-02 0.321E-01 0.04 1.0 T 4 -161.4205442 -0.103239E-01 0.211E-01 0.08 1.0 T 5 -161.4222835 -0.173922E-02 0.156E-01 0.04 1.0 T 6 -161.4228151 -0.531627E-03 0.668E-02 0.03 1.0 T 7 -161.4228980 -0.828985E-04 0.538E-02 0.05 1.0 T 8 -161.4230992 -0.201233E-03 0.281E-02 0.04 1.0 T 9 -161.4231271 -0.278540E-04 0.815E-03 0.04 1.3 T 10 -161.4231281 -0.107177E-05 0.764E-03 0.04 1.3 T 11 -161.4231310 -0.285902E-05 0.134E-03 0.04 7.7 T 12 -161.4231311 -0.986894E-07 0.725E-04 0.04 14.1 T 13 -161.4231311 0.109451E-07 0.925E-04 0.04 11.1 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.042 sec * total energy : -159.3640010 Eh change -0.6088419E-03 Eh gradient norm : 0.0184641 Eh/α predicted -0.5314677E-03 ( -12.71%) displ. norm : 0.5090186 α lambda -0.1193098E-02 maximum displ.: 0.1718836 α in ANC's #20, #3, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -161.4207840 -0.161421E+03 0.138E-01 0.02 0.0 T 2 -161.4057463 0.150377E-01 0.684E-01 0.11 1.0 T 3 -161.4163843 -0.106380E-01 0.201E-01 0.09 1.0 T 4 -161.4203786 -0.399434E-02 0.928E-02 0.02 1.0 T 5 -161.4207138 -0.335196E-03 0.837E-02 0.06 1.0 T 6 -161.4214306 -0.716804E-03 0.492E-02 0.03 1.0 T 7 -161.4215374 -0.106803E-03 0.208E-02 0.04 1.0 T 8 -161.4215556 -0.182232E-04 0.420E-03 0.04 2.4 T 9 -161.4215558 -0.154742E-06 0.269E-03 0.04 3.8 T 10 -161.4215556 0.196379E-06 0.356E-03 0.04 2.9 T 11 -161.4215560 -0.423092E-06 0.176E-03 0.04 5.8 T 12 -161.4215562 -0.152540E-06 0.608E-04 0.04 16.9 T 13 -161.4215562 -0.123701E-07 0.430E-04 0.04 23.8 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.038 sec * total energy : -159.3647617 Eh change -0.7606553E-03 Eh gradient norm : 0.0140311 Eh/α predicted -0.7511164E-03 ( -1.25%) displ. norm : 0.5986874 α lambda -0.9486648E-03 maximum displ.: 0.2208150 α in ANC's #20, #3, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -161.4147446 -0.161415E+03 0.227E-01 0.05 0.0 T 2 -161.3594781 0.552665E-01 0.144E+00 0.11 1.0 T 3 -161.3974435 -0.379654E-01 0.365E-01 0.06 1.0 T 4 -161.4136703 -0.162268E-01 0.303E-01 0.07 1.0 T 5 -161.4172349 -0.356461E-02 0.781E-02 0.04 1.0 T 6 -161.4165269 0.708037E-03 0.142E-01 0.03 1.0 T 7 -161.4172232 -0.696338E-03 0.500E-02 0.05 1.0 T 8 -161.4173306 -0.107353E-03 0.333E-02 0.04 1.0 T 9 -161.4173780 -0.474341E-04 0.729E-03 0.04 1.4 T 10 -161.4173801 -0.205791E-05 0.492E-03 0.04 2.1 T 11 -161.4173809 -0.845512E-06 0.295E-03 0.04 3.5 T 12 -161.4173807 0.249291E-06 0.348E-03 0.04 3.0 T 13 -161.4173813 -0.631208E-06 0.230E-04 0.04 44.7 T 14 -161.4173813 -0.296444E-08 0.118E-04 0.04 87.0 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.054 sec * total energy : -159.3655121 Eh change -0.7503924E-03 Eh gradient norm : 0.0190588 Eh/α predicted -0.6443475E-03 ( -14.13%) displ. norm : 0.4576948 α lambda -0.1427086E-02 maximum displ.: 0.1697301 α in ANC's #20, #7, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -161.4268729 -0.161427E+03 0.197E-01 0.02 0.0 T 2 -161.3690988 0.577740E-01 0.144E+00 0.20 1.0 T 3 -161.4206408 -0.515419E-01 0.307E-01 0.12 1.0 T 4 -161.4260885 -0.544776E-02 0.176E-01 0.02 1.0 T 5 -161.4272881 -0.119959E-02 0.138E-01 0.05 1.0 T 6 -161.4277540 -0.465848E-03 0.128E-01 0.02 1.0 T 7 -161.4285939 -0.839985E-03 0.290E-02 0.04 1.0 T 8 -161.4286178 -0.238345E-04 0.235E-02 0.04 1.0 T 9 -161.4286286 -0.108221E-04 0.143E-02 0.04 1.0 T 10 -161.4286370 -0.843788E-05 0.406E-03 0.04 2.5 T 11 -161.4286376 -0.576140E-06 0.118E-03 0.04 8.7 T 12 -161.4286375 0.149421E-06 0.248E-03 0.04 4.1 T 13 -161.4286377 -0.225558E-06 0.499E-04 0.04 20.6 T 14 -161.4286377 -0.246708E-07 0.172E-04 0.04 59.5 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.038 sec * total energy : -159.3663763 Eh change -0.8642382E-03 Eh gradient norm : 0.0173624 Eh/α predicted -0.8630287E-03 ( -0.14%) displ. norm : 0.6906110 α lambda -0.1271597E-02 maximum displ.: 0.2425077 α in ANC's #20, #3, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -161.4229786 -0.161423E+03 0.188E-01 0.03 0.0 T 2 -161.3768195 0.461591E-01 0.128E+00 0.14 1.0 T 3 -161.4233808 -0.465613E-01 0.134E-01 0.03 1.0 T 4 -161.4219139 0.146688E-02 0.115E-01 0.07 1.0 T 5 -161.4171516 0.476231E-02 0.211E-01 0.02 1.0 T 6 -161.4236273 -0.647571E-02 0.709E-02 0.04 1.0 T 7 -161.4237757 -0.148363E-03 0.152E-02 0.04 1.0 T 8 -161.4237841 -0.840388E-05 0.137E-02 0.04 1.0 T 9 -161.4237909 -0.683202E-05 0.313E-03 0.04 3.3 T 10 -161.4237904 0.456922E-06 0.436E-03 0.04 2.4 T 11 -161.4237910 -0.603634E-06 0.176E-03 0.04 5.8 T 12 -161.4237911 -0.540121E-07 0.160E-03 0.04 6.4 T 13 -161.4237912 -0.951011E-07 0.327E-04 0.04 31.4 T 14 -161.4237912 -0.434468E-08 0.175E-04 0.04 58.5 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.038 sec * total energy : -159.3673381 Eh change -0.9618197E-03 Eh gradient norm : 0.0176897 Eh/α predicted -0.9390405E-03 ( -2.37%) displ. norm : 0.4668424 α lambda -0.1379206E-02 maximum displ.: 0.1408604 α in ANC's #21, #20, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -161.4294032 -0.161429E+03 0.163E-01 0.01 0.0 T 2 -161.4157663 0.136369E-01 0.507E-01 0.12 1.0 T 3 -161.4259971 -0.102308E-01 0.200E-01 0.11 1.0 T 4 -161.4309635 -0.496640E-02 0.834E-02 0.02 1.0 T 5 -161.4303318 0.631692E-03 0.172E-01 0.04 1.0 T 6 -161.4308837 -0.551897E-03 0.124E-01 0.06 1.0 T 7 -161.4316054 -0.721757E-03 0.123E-02 0.03 1.0 T 8 -161.4315980 0.740329E-05 0.229E-02 0.03 1.0 T 9 -161.4316224 -0.243941E-04 0.437E-03 0.04 2.3 T 10 -161.4316235 -0.109315E-05 0.407E-03 0.04 2.5 T 11 -161.4316242 -0.712308E-06 0.142E-03 0.04 7.2 T 12 -161.4316244 -0.137379E-06 0.340E-04 0.04 30.2 T 13 -161.4316243 0.435234E-07 0.102E-03 0.04 10.0 T 14 -161.4316244 -0.491329E-07 0.188E-04 0.04 54.4 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.038 sec * total energy : -159.3682126 Eh change -0.8744253E-03 Eh gradient norm : 0.0185189 Eh/α predicted -0.8399027E-03 ( -3.95%) displ. norm : 0.5927117 α lambda -0.1239422E-02 maximum displ.: 0.1912427 α in ANC's #20, #3, #21, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -161.4271018 -0.161427E+03 0.201E-01 0.04 0.0 T 2 -161.3661508 0.609510E-01 0.149E+00 0.13 1.0 T 3 -161.4211751 -0.550243E-01 0.237E-01 0.01 1.0 T 4 -161.4248621 -0.368696E-02 0.183E-01 0.09 1.0 T 5 -161.4283897 -0.352756E-02 0.708E-02 0.02 1.0 T 6 -161.4283575 0.321801E-04 0.963E-02 0.03 1.0 T 7 -161.4286347 -0.277184E-03 0.532E-02 0.04 1.0 T 8 -161.4287452 -0.110558E-03 0.114E-02 0.04 1.0 T 9 -161.4287584 -0.132011E-04 0.306E-03 0.04 3.4 T 10 -161.4287585 -0.449830E-07 0.181E-03 0.03 5.7 T 11 -161.4287578 0.706918E-06 0.455E-03 0.04 2.3 T 12 -161.4287585 -0.711101E-06 0.125E-03 0.04 8.2 T 13 -161.4287586 -0.154739E-06 0.384E-04 0.04 26.7 T 14 -161.4287586 -0.117547E-07 0.152E-04 0.04 67.6 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.049 sec * total energy : -159.3691840 Eh change -0.9714728E-03 Eh gradient norm : 0.0160710 Eh/α predicted -0.8374208E-03 ( -13.80%) displ. norm : 0.4770619 α lambda -0.1775728E-02 maximum displ.: 0.1430868 α in ANC's #21, #19, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -161.4403117 -0.161440E+03 0.152E-01 0.02 0.0 T 2 -161.3941772 0.461345E-01 0.126E+00 0.16 1.0 T 3 -161.4384360 -0.442588E-01 0.233E-01 0.07 1.0 T 4 -161.4369273 0.150878E-02 0.161E-01 0.01 1.0 T 5 -161.4394177 -0.249043E-02 0.118E-01 0.06 1.0 T 6 -161.4410405 -0.162285E-02 0.507E-02 0.03 1.0 T 7 -161.4411302 -0.896788E-04 0.157E-02 0.03 1.0 T 8 -161.4411409 -0.106398E-04 0.688E-03 0.03 1.5 T 9 -161.4411413 -0.394837E-06 0.239E-03 0.03 4.3 T 10 -161.4411405 0.755157E-06 0.488E-03 0.03 2.1 T 11 -161.4411409 -0.436755E-06 0.346E-03 0.03 3.0 T 12 -161.4411415 -0.536905E-06 0.314E-04 0.03 32.7 T 13 -161.4411415 -0.257000E-08 0.213E-04 0.03 48.2 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.046 sec * total energy : -159.3700397 Eh change -0.8556964E-03 Eh gradient norm : 0.0178471 Eh/α predicted -0.1089931E-02 ( 27.37%) displ. norm : 0.6615318 α lambda -0.1553337E-02 maximum displ.: 0.2047202 α in ANC's #20, #21, #19, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -161.4317143 -0.161432E+03 0.151E-01 0.02 0.0 T 2 -161.4002460 0.314683E-01 0.102E+00 0.13 1.0 T 3 -161.4285174 -0.282714E-01 0.185E-01 0.08 1.0 T 4 -161.4259685 0.254890E-02 0.193E-01 0.02 1.0 T 5 -161.4317058 -0.573731E-02 0.833E-02 0.05 1.0 T 6 -161.4323653 -0.659537E-03 0.411E-02 0.03 1.0 T 7 -161.4324324 -0.670685E-04 0.993E-03 0.03 1.0 T 8 -161.4324304 0.200518E-05 0.128E-02 0.03 1.0 T 9 -161.4324367 -0.629167E-05 0.352E-03 0.03 2.9 T 10 -161.4324364 0.301911E-06 0.368E-03 0.03 2.8 T 11 -161.4324371 -0.685326E-06 0.851E-04 0.03 12.1 T 12 -161.4324370 0.215744E-07 0.511E-04 0.03 20.1 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.040 sec * total energy : -159.3711287 Eh change -0.1089015E-02 Eh gradient norm : 0.0157342 Eh/α predicted -0.1116610E-02 ( 2.53%) displ. norm : 0.4389681 α lambda -0.1138396E-02 maximum displ.: 0.1269721 α in ANC's #26, #5, #19, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -161.4305622 -0.161431E+03 0.830E-02 0.03 0.0 T 2 -161.4300130 0.549239E-03 0.185E-01 0.03 1.0 T 3 -161.4299999 0.130659E-04 0.153E-01 0.04 1.0 T 4 -161.4304963 -0.496357E-03 0.689E-02 0.03 1.0 T 5 -161.4300475 0.448794E-03 0.563E-02 0.05 1.0 T 6 -161.4304904 -0.442951E-03 0.257E-02 0.02 1.0 T 7 -161.4306007 -0.110280E-03 0.103E-02 0.03 1.0 T 8 -161.4306073 -0.660173E-05 0.418E-03 0.03 2.5 T 9 -161.4306078 -0.522171E-06 0.973E-04 0.03 10.5 T 10 -161.4306076 0.225479E-06 0.255E-03 0.03 4.0 T 11 -161.4306078 -0.177552E-06 0.138E-03 0.03 7.5 T 12 -161.4306078 -0.751023E-07 0.317E-04 0.03 32.3 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.043 sec * total energy : -159.3717691 Eh change -0.6403613E-03 Eh gradient norm : 0.0164888 Eh/α predicted -0.6788797E-03 ( 6.02%) displ. norm : 0.4261221 α lambda -0.1203227E-02 maximum displ.: 0.1859555 α in ANC's #19, #5, #28, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -161.4340370 -0.161434E+03 0.149E-01 0.03 0.0 T 2 -161.4129315 0.211055E-01 0.728E-01 0.09 1.0 T 3 -161.4315694 -0.186379E-01 0.213E-01 0.01 1.0 T 4 -161.4329926 -0.142320E-02 0.118E-01 0.05 1.0 T 5 -161.4320444 0.948193E-03 0.273E-01 0.05 1.0 T 6 -161.4346965 -0.265212E-02 0.459E-02 0.04 1.0 T 7 -161.4347521 -0.555959E-04 0.122E-02 0.03 1.0 T 8 -161.4347268 0.253716E-04 0.332E-02 0.03 1.0 T 9 -161.4347684 -0.416426E-04 0.442E-03 0.03 2.3 T 10 -161.4347690 -0.595239E-06 0.262E-03 0.03 3.9 T 11 -161.4347690 0.154603E-07 0.292E-03 0.03 3.5 T 12 -161.4347693 -0.306813E-06 0.402E-04 0.03 25.5 T 13 -161.4347693 -0.286582E-08 0.345E-04 0.03 29.7 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.040 sec * total energy : -159.3724635 Eh change -0.6944317E-03 Eh gradient norm : 0.0208675 Eh/α predicted -0.7108542E-03 ( 2.36%) displ. norm : 0.3092132 α lambda -0.1024320E-02 maximum displ.: 0.1178527 α in ANC's #19, #5, #12, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -161.4390508 -0.161439E+03 0.143E-01 0.05 0.0 T 2 -161.4030194 0.360314E-01 0.813E-01 0.13 1.0 T 3 -161.4380386 -0.350193E-01 0.197E-01 0.04 1.0 T 4 -161.4388897 -0.851084E-03 0.120E-01 0.01 1.0 T 5 -161.4385159 0.373815E-03 0.203E-01 0.05 1.0 T 6 -161.4400719 -0.155598E-02 0.326E-02 0.03 1.0 T 7 -161.4400746 -0.268103E-05 0.188E-02 0.03 1.0 T 8 -161.4400899 -0.153032E-04 0.722E-03 0.03 1.4 T 9 -161.4400892 0.689367E-06 0.987E-03 0.03 1.0 T 10 -161.4400911 -0.194794E-05 0.657E-03 0.03 1.6 T 11 -161.4400927 -0.156814E-05 0.114E-03 0.03 9.0 T 12 -161.4400927 -0.419871E-07 0.301E-04 0.03 34.1 T 13 -161.4400927 -0.243244E-08 0.279E-04 0.03 36.8 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.054 sec * total energy : -159.3731435 Eh change -0.6799380E-03 Eh gradient norm : 0.0098464 Eh/α predicted -0.5611338E-03 ( -17.47%) displ. norm : 0.6428926 α lambda -0.8510218E-03 maximum displ.: 0.2036687 α in ANC's #19, #5, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -161.4322244 -0.161432E+03 0.130E-01 0.05 0.0 T 2 -161.4025799 0.296445E-01 0.575E-01 0.11 1.0 T 3 -161.4304915 -0.279115E-01 0.294E-01 0.05 1.0 T 4 -161.4283416 0.214985E-02 0.185E-01 0.08 1.0 T 5 -161.4322867 -0.394507E-02 0.823E-02 0.02 1.0 T 6 -161.4329145 -0.627792E-03 0.419E-02 0.03 1.0 T 7 -161.4329662 -0.517215E-04 0.228E-02 0.03 1.0 T 8 -161.4329849 -0.187367E-04 0.828E-03 0.03 1.2 T 9 -161.4329879 -0.293337E-05 0.217E-03 0.03 4.7 T 10 -161.4329880 -0.144399E-06 0.145E-03 0.03 7.1 T 11 -161.4329880 -0.169150E-07 0.134E-03 0.03 7.6 T 12 -161.4329881 -0.553354E-07 0.452E-04 0.03 22.7 T 13 -161.4329881 -0.142780E-07 0.181E-04 0.03 56.6 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.050 sec * total energy : -159.3735129 Eh change -0.3693856E-03 Eh gradient norm : 0.0150927 Eh/α predicted -0.6013812E-03 ( 62.81%) displ. norm : 0.2502930 α lambda -0.8009684E-03 maximum displ.: 0.0669390 α in ANC's #14, #3, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -161.4394320 -0.161439E+03 0.326E-01 0.05 0.0 T 2 -161.4017944 0.376376E-01 0.136E+00 0.07 1.0 T 3 -161.4247508 -0.229565E-01 0.601E-01 0.05 1.0 T 4 -161.4321167 -0.736586E-02 0.478E-01 0.06 1.0 T 5 -161.4429347 -0.108180E-01 0.137E-01 0.03 1.0 T 6 -161.4429555 -0.208737E-04 0.134E-01 0.04 1.0 T 7 -161.4432993 -0.343797E-03 0.806E-02 0.04 1.0 T 8 -161.4434361 -0.136707E-03 0.548E-02 0.03 1.0 T 9 -161.4435384 -0.102374E-03 0.131E-02 0.03 1.0 T 10 -161.4435497 -0.112923E-04 0.266E-03 0.03 3.9 T 11 -161.4435496 0.126241E-06 0.476E-03 0.03 2.2 T 12 -161.4435504 -0.796868E-06 0.475E-04 0.03 21.6 T 13 -161.4435503 0.436588E-07 0.114E-03 0.03 9.0 T 14 -161.4435504 -0.481587E-07 0.269E-04 0.03 38.1 T SCC iter. ... 0 min, 0.234 sec gradient ... 0 min, 0.046 sec * total energy : -159.3738892 Eh change -0.3763005E-03 Eh gradient norm : 0.0100155 Eh/α predicted -0.4255804E-03 ( 13.10%) displ. norm : 0.2360598 α lambda -0.3348637E-03 maximum displ.: 0.0939541 α in ANC's #5, #14, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -161.4412147 -0.161441E+03 0.571E-02 0.04 0.0 T 2 -161.4343060 0.690871E-02 0.329E-01 0.02 1.0 T 3 -161.4412757 -0.696976E-02 0.444E-02 0.04 1.0 T 4 -161.4412950 -0.192785E-04 0.322E-02 0.04 1.0 T 5 -161.4400159 0.127908E-02 0.971E-02 0.02 1.0 T 6 -161.4412960 -0.128008E-02 0.273E-02 0.04 1.0 T 7 -161.4413185 -0.224763E-04 0.689E-03 0.03 1.5 T 8 -161.4413198 -0.132439E-05 0.341E-03 0.03 3.0 T 9 -161.4413202 -0.441008E-06 0.147E-03 0.03 7.0 T 10 -161.4413202 0.501621E-07 0.192E-03 0.03 5.3 T 11 -161.4413203 -0.124609E-06 0.492E-04 0.03 20.8 T 12 -161.4413203 -0.898831E-08 0.103E-04 0.03 99.5 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.050 sec * total energy : -159.3740483 Eh change -0.1591651E-03 Eh gradient norm : 0.0070631 Eh/α predicted -0.1767648E-03 ( 11.06%) displ. norm : 0.2293620 α lambda -0.2550541E-03 maximum displ.: 0.0719333 α in ANC's #19, #8, #14, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -161.4405654 -0.161441E+03 0.720E-02 0.03 0.0 T 2 -161.4279281 0.126372E-01 0.431E-01 0.10 1.0 T 3 -161.4407798 -0.128516E-01 0.419E-02 0.04 1.0 T 4 -161.4403361 0.443688E-03 0.851E-02 0.02 1.0 T 5 -161.4403552 -0.190985E-04 0.550E-02 0.05 1.0 T 6 -161.4407778 -0.422660E-03 0.365E-02 0.04 1.0 T 7 -161.4408208 -0.429062E-04 0.509E-03 0.03 2.0 T 8 -161.4408198 0.986640E-06 0.615E-03 0.03 1.7 T 9 -161.4408209 -0.118309E-05 0.193E-03 0.03 5.3 T 10 -161.4408210 -0.375659E-07 0.173E-03 0.03 5.9 T 11 -161.4408211 -0.950461E-07 0.320E-04 0.03 32.0 T 12 -161.4408211 0.390986E-08 0.472E-04 0.03 21.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.049 sec * total energy : -159.3741119 Eh change -0.6355588E-04 Eh gradient norm : 0.0091852 Eh/α predicted -0.1342412E-03 ( 111.22%) displ. norm : 0.1040293 α lambda -0.2136160E-03 maximum displ.: 0.0411732 α in ANC's #8, #19, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -161.4421318 -0.161442E+03 0.391E-02 0.03 0.0 T 2 -161.4392052 0.292664E-02 0.230E-01 0.08 1.0 T 3 -161.4421629 -0.295774E-02 0.264E-02 0.04 1.0 T 4 -161.4417998 0.363174E-03 0.508E-02 0.02 1.0 T 5 -161.4421024 -0.302582E-03 0.283E-02 0.04 1.0 T 6 -161.4421963 -0.939171E-04 0.459E-03 0.03 2.2 T 7 -161.4421966 -0.344752E-06 0.448E-03 0.03 2.3 T 8 -161.4421972 -0.570986E-06 0.129E-03 0.03 8.0 T 9 -161.4421972 -0.618667E-07 0.615E-04 0.03 16.7 T 10 -161.4421972 0.308520E-08 0.683E-04 0.03 15.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.045 sec * total energy : -159.3742394 Eh change -0.1275602E-03 Eh gradient norm : 0.0043087 Eh/α predicted -0.1079653E-03 ( -15.36%) displ. norm : 0.1229325 α lambda -0.9515550E-04 maximum displ.: 0.0664097 α in ANC's #8, #6, #20, ... * RMSD in coord.: 0.7957355 α energy gain -0.1261983E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9804078983586984E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010149 0.010288 0.010387 0.010533 0.010701 0.010977 0.011073 0.011189 0.011283 0.011486 0.011626 Highest eigenvalues 2.155870 2.251821 2.254124 2.254265 2.346748 2.347516 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -161.4427049 -0.161443E+03 0.344E-02 0.03 0.0 T 2 -161.4403909 0.231406E-02 0.161E-01 0.07 1.0 T 3 -161.4427419 -0.235101E-02 0.261E-02 0.03 1.0 T 4 -161.4425865 0.155408E-03 0.394E-02 0.03 1.0 T 5 -161.4425339 0.525812E-04 0.435E-02 0.04 1.0 T 6 -161.4427544 -0.220465E-03 0.416E-03 0.03 2.5 T 7 -161.4427553 -0.927103E-06 0.208E-03 0.03 4.9 T 8 -161.4427553 -0.126149E-07 0.976E-04 0.03 10.5 T 9 -161.4427553 -0.384001E-07 0.619E-04 0.03 16.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.049 sec * total energy : -159.3743048 Eh change -0.6537204E-04 Eh gradient norm : 0.0031246 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0497093 α lambda -0.9659132E-05 maximum displ.: 0.0186983 α in ANC's #8, #6, #19, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -161.4416079 -0.161442E+03 0.182E-02 0.03 0.0 T 2 -161.4408903 0.717534E-03 0.146E-01 0.05 1.0 T 3 -161.4416072 -0.716920E-03 0.127E-02 0.04 1.0 T 4 -161.4415138 0.934213E-04 0.254E-02 0.03 1.0 T 5 -161.4415875 -0.736346E-04 0.237E-02 0.04 1.0 T 6 -161.4416178 -0.302997E-04 0.541E-03 0.03 1.9 T 7 -161.4416181 -0.317899E-06 0.387E-03 0.03 2.7 T 8 -161.4416186 -0.569612E-06 0.968E-04 0.03 10.6 T 9 -161.4416187 -0.383245E-07 0.237E-04 0.03 43.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.041 sec * total energy : -159.3743510 Eh change -0.4617601E-04 Eh gradient norm : 0.0015770 Eh/α predicted -0.2801976E-04 ( -39.32%) displ. norm : 0.2403901 α lambda -0.1136713E-03 maximum displ.: 0.0968805 α in ANC's #8, #6, #19, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -161.4381536 -0.161438E+03 0.788E-02 0.02 0.0 T 2 -161.4263537 0.117999E-01 0.622E-01 0.11 1.0 T 3 -161.4376098 -0.112562E-01 0.751E-02 0.05 1.0 T 4 -161.4371714 0.438433E-03 0.825E-02 0.01 1.0 T 5 -161.4380257 -0.854304E-03 0.926E-02 0.03 1.0 T 6 -161.4383553 -0.329611E-03 0.154E-02 0.03 1.0 T 7 -161.4383513 0.400408E-05 0.151E-02 0.03 1.0 T 8 -161.4383607 -0.933023E-05 0.423E-03 0.03 2.4 T 9 -161.4383612 -0.569814E-06 0.224E-03 0.03 4.6 T 10 -161.4383614 -0.173867E-06 0.625E-04 0.03 16.4 T 11 -161.4383614 0.133001E-07 0.687E-04 0.03 14.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.050 sec * total energy : -159.3744225 Eh change -0.7149593E-04 Eh gradient norm : 0.0043936 Eh/α predicted -0.5829599E-04 ( -18.46%) displ. norm : 0.0349883 α lambda -0.3577728E-04 maximum displ.: 0.0161804 α in ANC's #6, #8, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -161.4394961 -0.161439E+03 0.716E-03 0.03 0.0 T 2 -161.4394169 0.791996E-04 0.260E-02 0.04 1.0 T 3 -161.4394959 -0.789923E-04 0.652E-03 0.03 1.6 T 4 -161.4394860 0.993101E-05 0.123E-02 0.03 1.0 T 5 -161.4394900 -0.408379E-05 0.833E-03 0.03 1.2 T 6 -161.4394975 -0.747246E-05 0.159E-03 0.03 6.5 T 7 -161.4394976 -0.727327E-07 0.265E-04 0.03 38.6 T 8 -161.4394976 -0.179290E-08 0.260E-04 0.03 39.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -159.3744528 Eh change -0.3031611E-04 Eh gradient norm : 0.0028192 Eh/α predicted -0.1791187E-04 ( -40.92%) displ. norm : 0.1400190 α lambda -0.7431462E-04 maximum displ.: 0.0648046 α in ANC's #6, #8, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -161.4416684 -0.161442E+03 0.252E-02 0.03 0.0 T 2 -161.4412708 0.397572E-03 0.583E-02 0.05 1.0 T 3 -161.4415599 -0.289083E-03 0.352E-02 0.03 1.0 T 4 -161.4416125 -0.525935E-04 0.414E-02 0.03 1.0 T 5 -161.4415367 0.758165E-04 0.332E-02 0.04 1.0 T 6 -161.4416762 -0.139563E-03 0.481E-03 0.03 2.1 T 7 -161.4416769 -0.703431E-06 0.107E-03 0.03 9.6 T 8 -161.4416770 -0.199661E-07 0.777E-04 0.03 13.2 T 9 -161.4416770 -0.681121E-08 0.300E-04 0.03 34.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -159.3744986 Eh change -0.4583841E-04 Eh gradient norm : 0.0011721 Eh/α predicted -0.3789612E-04 ( -17.33%) displ. norm : 0.1492176 α lambda -0.1898740E-04 maximum displ.: 0.0703707 α in ANC's #6, #8, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -161.4419304 -0.161442E+03 0.246E-02 0.03 0.0 T 2 -161.4417060 0.224366E-03 0.509E-02 0.04 1.0 T 3 -161.4418273 -0.121263E-03 0.382E-02 0.03 1.0 T 4 -161.4418684 -0.411357E-04 0.356E-02 0.03 1.0 T 5 -161.4417887 0.797230E-04 0.314E-02 0.04 1.0 T 6 -161.4419353 -0.146614E-03 0.236E-03 0.03 4.4 T 7 -161.4419356 -0.260529E-06 0.753E-04 0.03 13.6 T 8 -161.4419356 -0.933994E-09 0.527E-04 0.03 19.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.046 sec * total energy : -159.3745186 Eh change -0.1992362E-04 Eh gradient norm : 0.0016426 Eh/α predicted -0.9588025E-05 ( -51.88%) displ. norm : 0.1282664 α lambda -0.1645219E-04 maximum displ.: 0.0614897 α in ANC's #6, #8, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -161.4413843 -0.161441E+03 0.223E-02 0.03 0.0 T 2 -161.4411221 0.262218E-03 0.990E-02 0.03 1.0 T 3 -161.4413883 -0.266197E-03 0.126E-02 0.03 1.0 T 4 -161.4413252 0.631582E-04 0.324E-02 0.03 1.0 T 5 -161.4411637 0.161494E-03 0.374E-02 0.04 1.0 T 6 -161.4413900 -0.226347E-03 0.166E-03 0.03 6.2 T 7 -161.4413900 0.367568E-07 0.214E-03 0.03 4.8 T 8 -161.4413901 -0.129886E-06 0.111E-03 0.03 9.3 T 9 -161.4413901 -0.467643E-07 0.244E-04 0.03 42.0 T 10 -161.4413901 -0.135518E-08 0.188E-04 0.03 54.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.042 sec * total energy : -159.3745376 Eh change -0.1906288E-04 Eh gradient norm : 0.0008851 Eh/α predicted -0.8297039E-05 ( -56.48%) displ. norm : 0.1658621 α lambda -0.1827145E-04 maximum displ.: 0.0791133 α in ANC's #6, #8, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -161.4408906 -0.161441E+03 0.371E-02 0.04 0.0 T 2 -161.4389368 0.195381E-02 0.246E-01 0.01 1.0 T 3 -161.4408887 -0.195190E-02 0.320E-02 0.03 1.0 T 4 -161.4405094 0.379268E-03 0.537E-02 0.02 1.0 T 5 -161.4407592 -0.249766E-03 0.501E-02 0.04 1.0 T 6 -161.4409274 -0.168247E-03 0.374E-03 0.03 2.7 T 7 -161.4409276 -0.192773E-06 0.299E-03 0.03 3.4 T 8 -161.4409279 -0.258303E-06 0.103E-03 0.03 9.9 T 9 -161.4409279 -0.450499E-07 0.228E-04 0.03 45.1 T 10 -161.4409279 0.570157E-08 0.443E-04 0.03 23.1 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.046 sec * total energy : -159.3745572 Eh change -0.1959132E-04 Eh gradient norm : 0.0009030 Eh/α predicted -0.9249183E-05 ( -52.79%) displ. norm : 0.1525210 α lambda -0.1362445E-04 maximum displ.: 0.0706101 α in ANC's #6, #8, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -161.4408873 -0.161441E+03 0.348E-02 0.04 0.0 T 2 -161.4390580 0.182932E-02 0.237E-01 0.01 1.0 T 3 -161.4408855 -0.182755E-02 0.303E-02 0.03 1.0 T 4 -161.4406146 0.270967E-03 0.467E-02 0.02 1.0 T 5 -161.4407899 -0.175285E-03 0.428E-02 0.04 1.0 T 6 -161.4409208 -0.130968E-03 0.428E-03 0.03 2.4 T 7 -161.4409211 -0.238960E-06 0.314E-03 0.03 3.3 T 8 -161.4409214 -0.290401E-06 0.150E-03 0.03 6.8 T 9 -161.4409214 -0.779665E-07 0.284E-04 0.03 36.1 T 10 -161.4409214 0.170820E-08 0.299E-04 0.03 34.3 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.050 sec * total energy : -159.3745711 Eh change -0.1388130E-04 Eh gradient norm : 0.0011045 Eh/α predicted -0.6886014E-05 ( -50.39%) displ. norm : 0.1248949 α lambda -0.1062020E-04 maximum displ.: 0.0541532 α in ANC's #6, #8, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -161.4409682 -0.161441E+03 0.219E-02 0.04 0.0 T 2 -161.4403094 0.658743E-03 0.129E-01 0.02 1.0 T 3 -161.4409765 -0.667079E-03 0.143E-02 0.03 1.0 T 4 -161.4409600 0.165061E-04 0.186E-02 0.03 1.0 T 5 -161.4407663 0.193662E-03 0.343E-02 0.04 1.0 T 6 -161.4409789 -0.212585E-03 0.413E-03 0.03 2.5 T 7 -161.4409791 -0.148523E-06 0.297E-03 0.03 3.4 T 8 -161.4409793 -0.259394E-06 0.170E-03 0.03 6.0 T 9 -161.4409794 -0.102572E-06 0.180E-04 0.03 57.1 T 10 -161.4409794 0.109461E-07 0.572E-04 0.03 17.9 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.040 sec * total energy : -159.3745820 Eh change -0.1093649E-04 Eh gradient norm : 0.0009064 Eh/α predicted -0.5348065E-05 ( -51.10%) displ. norm : 0.1046726 α lambda -0.8991825E-05 maximum displ.: 0.0421307 α in ANC's #8, #5, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -161.4412811 -0.161441E+03 0.166E-02 0.03 0.0 T 2 -161.4412430 0.380726E-04 0.440E-02 0.04 1.0 T 3 -161.4412670 -0.239836E-04 0.259E-02 0.03 1.0 T 4 -161.4412780 -0.109728E-04 0.125E-02 0.04 1.0 T 5 -161.4411835 0.944995E-04 0.255E-02 0.03 1.0 T 6 -161.4412791 -0.956193E-04 0.763E-03 0.03 1.3 T 7 -161.4412823 -0.320702E-05 0.842E-04 0.03 12.2 T 8 -161.4412823 -0.993026E-08 0.675E-04 0.03 15.2 T 9 -161.4412823 -0.391751E-08 0.494E-04 0.03 20.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.047 sec * total energy : -159.3745919 Eh change -0.9826512E-05 Eh gradient norm : 0.0005917 Eh/α predicted -0.4520129E-05 ( -54.00%) displ. norm : 0.0993999 α lambda -0.8070907E-05 maximum displ.: 0.0388901 α in ANC's #8, #5, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -161.4414029 -0.161441E+03 0.234E-02 0.03 0.0 T 2 -161.4406576 0.745305E-03 0.152E-01 0.05 1.0 T 3 -161.4414128 -0.755196E-03 0.131E-02 0.03 1.0 T 4 -161.4413893 0.235047E-04 0.150E-02 0.03 1.0 T 5 -161.4412285 0.160835E-03 0.331E-02 0.04 1.0 T 6 -161.4414141 -0.185568E-03 0.601E-03 0.03 1.7 T 7 -161.4414150 -0.919851E-06 0.227E-03 0.03 4.5 T 8 -161.4414152 -0.199870E-06 0.360E-04 0.03 28.5 T 9 -161.4414152 0.584663E-09 0.298E-04 0.03 34.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.050 sec * total energy : -159.3746004 Eh change -0.8585168E-05 Eh gradient norm : 0.0006682 Eh/α predicted -0.4057717E-05 ( -52.74%) displ. norm : 0.0871593 α lambda -0.5840056E-05 maximum displ.: 0.0343641 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -161.4414612 -0.161441E+03 0.217E-02 0.03 0.0 T 2 -161.4404927 0.968464E-03 0.152E-01 0.05 1.0 T 3 -161.4414677 -0.975006E-03 0.120E-02 0.04 1.0 T 4 -161.4413824 0.853625E-04 0.239E-02 0.03 1.0 T 5 -161.4414347 -0.523654E-04 0.207E-02 0.04 1.0 T 6 -161.4414777 -0.429592E-04 0.303E-03 0.03 3.4 T 7 -161.4414777 -0.269290E-07 0.243E-03 0.03 4.2 T 8 -161.4414780 -0.238749E-06 0.567E-04 0.03 18.1 T 9 -161.4414780 -0.103151E-07 0.219E-04 0.03 46.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.044 sec * total energy : -159.3746065 Eh change -0.6060167E-05 Eh gradient norm : 0.0007038 Eh/α predicted -0.2930717E-05 ( -51.64%) displ. norm : 0.0786982 α lambda -0.4407177E-05 maximum displ.: 0.0310699 α in ANC's #11, #8, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -161.4414614 -0.161441E+03 0.130E-02 0.03 0.0 T 2 -161.4411220 0.339456E-03 0.448E-02 0.05 1.0 T 3 -161.4414338 -0.311830E-03 0.166E-02 0.03 1.0 T 4 -161.4414583 -0.245234E-04 0.194E-02 0.03 1.0 T 5 -161.4414597 -0.131667E-05 0.141E-02 0.03 1.0 T 6 -161.4414680 -0.834601E-05 0.138E-03 0.03 7.5 T 7 -161.4414680 0.147159E-07 0.131E-03 0.03 7.8 T 8 -161.4414680 -0.498857E-07 0.500E-04 0.03 20.5 T 9 -161.4414680 -0.709377E-08 0.132E-04 0.03 77.7 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.038 sec * total energy : -159.3746110 Eh change -0.4461791E-05 Eh gradient norm : 0.0005947 Eh/α predicted -0.2214311E-05 ( -50.37%) displ. norm : 0.0633717 α lambda -0.3144190E-05 maximum displ.: 0.0283965 α in ANC's #11, #3, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 56 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0460816 Eh -28.9166 kcal/mol total RMSD : 1.4902195 a0 0.7886 Å total power (kW/mol): -2.1604853 (step) -8.2867 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.600 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.230 sec ( 1.576%) ANC generation ... 0 min, 0.053 sec ( 0.363%) coordinate transformation ... 0 min, 0.003 sec ( 0.020%) single point calculation ... 0 min, 14.226 sec ( 97.435%) optimization log ... 0 min, 0.017 sec ( 0.113%) hessian update ... 0 min, 0.003 sec ( 0.022%) rational function ... 0 min, 0.014 sec ( 0.093%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -2.18400853620701 2.51676962083765 6.00058610959810 Mo -2.05663731635633 0.67135339068098 5.51945132106815 N -2.88476883163459 -0.21705019889822 6.98526303551194 C -2.19361953789752 -0.44385334697855 8.24208689794174 C -1.23532878044155 0.73257454901047 8.41701496682044 N -0.56007805375882 0.95706117788120 7.11977617187327 C -0.03599088089186 2.33148157286032 7.03224833097469 C -1.21151905984963 3.26828463631161 6.76436549500495 C 0.55684736478271 -0.00088591871884 6.99708408807970 C 0.79718905112036 -0.25106212866311 5.51665566385528 N -0.51754938619290 -0.35047131546265 4.91684311206558 H -0.87410674509323 4.15809220083591 6.21689487338534 H -1.67470842653225 3.61875892576169 7.70095523505448 H 0.65663958250042 2.37435652065617 6.18666722018808 H 0.49587490659854 2.60596190831479 7.95050408820731 H 1.36270294391954 -1.18145186682997 5.38707197682512 H 1.37909860407581 0.56319945900987 5.05432325049861 H 0.25675713996298 -0.94509860496152 7.45632186780289 H 1.45142962674656 0.37662741063591 7.50257830989659 H -2.88816337232669 -0.48120395519259 9.08642267823984 H -1.65992941763511 -1.40545932508166 8.20826694889574 H -1.82598337772126 1.61872424242962 8.66716814808508 H -0.49832657704294 0.55269987389182 9.20773929971243 C -3.39056903772352 3.24836064633942 5.76574780226351 C -3.23685500067651 4.29600009908048 4.65197627879030 O -4.51418678249190 4.51960448310215 4.07837223506448 C -4.53758028558983 5.10565723496190 2.86842068415782 O -3.50837513593775 5.47972128561294 2.32019113259615 C -5.89441691935074 5.20562144462667 2.32401870221349 N -6.84657582313885 4.60006730353427 3.03242816430332 C -8.06616263863820 4.57696938047997 2.51650996810996 N -8.47313329887589 5.11794316987790 1.39823646408005 C -7.54760781822287 5.79721860737690 0.67823063683318 C -7.94295167204660 6.42277261360228 -0.51757354663933 C -7.02433118250434 7.10794591388755 -1.27073507400338 C -5.69029980483891 7.19177488440814 -0.85597299290647 C -5.27495162096028 6.58984717558850 0.30636104620480 C -6.18892106922386 5.87770560895865 1.10071904065432 C -0.51454601684869 -0.93394921597747 3.59263473070382 C -0.85292896208218 0.12505974803050 2.50511004297910 O -1.58675624203191 1.22722519929645 3.02558208703876 C -2.83891504138725 0.93331987674442 3.60838405130330 O -2.97660428539346 -0.27534202619460 4.09433691629591 C -4.04828975906931 1.53017083763649 3.05951601741913 N -5.12074844454185 1.27185922966315 3.82021388431707 C -6.31471785349049 1.52420468218951 3.29887948309074 N -6.57902318099555 1.94053213683040 2.09131822293292 C -5.52007665105992 2.33422982578462 1.34598114239228 C -5.75520868713051 2.88088149031612 0.07125683072055 C -4.70935149968291 3.32346596104291 -0.69455008582028 C -3.39539715229469 3.22926082433777 -0.22101411377507 C -3.13196875582536 2.67570470350736 1.00518432867448 C -4.18075380735742 2.20092227797660 1.81111947129218 C -4.23414998417488 -0.72149407671150 6.94323336284833 C -5.23345540221004 0.06347003397624 7.81243071006689 O -5.50194744387204 1.36880286695966 7.30705004523795 C -6.67531162300403 1.54464839501506 6.66717462365395 O -7.40156273453333 0.60424320239060 6.38380989550917 C -6.99332457197509 2.96489687489853 6.45386484976369 N -6.06214300735048 3.83128910628505 6.85126135690710 C -6.33414687993238 5.12270752977453 6.73245065939579 N -7.44213008732431 5.67406186683773 6.31461388992144 C -8.42274660649149 4.83068966672511 5.92007964225890 C -9.64973115523856 5.37565168421478 5.49941755876693 C -10.67442376251892 4.55027068574688 5.11598506361422 C -10.50590516875578 3.16004447300370 5.13725876527361 C -9.31988542148468 2.59979745516229 5.54258003482617 C -8.24875943772216 3.41455595018708 5.95095989765778 H -3.74219115935057 3.74034188620384 6.68149322045481 H -4.17905539216230 2.55709567615613 5.45385853154923 H -2.55070654071028 3.92969992005332 3.87242236790348 H -2.84743153595191 5.24958172760443 5.02981881176392 H -8.80690136986403 4.03898266207682 3.09248780400560 H -8.97835984033910 6.34367717754108 -0.80957664382740 H -7.32772938500951 7.58859493568865 -2.18885133456568 H -4.97895251746845 7.73733960588293 -1.45776610929234 H -4.24730659025471 6.65410539278292 0.62482562820771 H -1.26790698251492 -1.73275300292471 3.55127838917141 H 0.46457854613731 -1.36622629568176 3.35897534522207 H -1.41572196960316 -0.34189024594870 1.68782328186294 H 0.05826918211274 0.58406046691596 2.11228665520400 H -7.16233168607878 1.29453886487263 3.93031385083265 H -6.78002522506368 2.96633107199844 -0.25713041600706 H -4.89683768827430 3.75949354091232 -1.66419056450542 H -2.58444426867596 3.60349740975194 -0.82675489822306 H -2.11808200920961 2.62344393829363 1.37067361024904 H -4.58882193049597 -0.67409331026079 5.90609030737096 H -4.25994214100181 -1.76895712635930 7.27691280639956 H -6.17395348509362 -0.49711151829299 7.85598472434522 H -4.84679361444469 0.22423729826471 8.82224832870016 H -5.54950338863870 5.80127672351311 7.05007657670228 H -9.74783890807293 6.45007392056070 5.48945047988563 H -11.61595107504735 4.96762846879031 4.79193813632449 H -11.32023793920712 2.52136728457236 4.82901109681659 H -9.20231428982264 1.52816758159670 5.56199601687194 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9114 N1-C8=1.4470 N1-C24=1.4304 Mo2-N1=1.9114 Mo2-N3=1.9036 Mo2-N6=2.2096 Mo2-N11=1.9432 Mo2-O41=2.5979 Mo2-C42=2.0815 Mo2-O43=1.9426 N3-Mo2=1.9036 N3-C4=1.4521 N3-C54=1.4412 C4-N3=1.4521 C4-C5=1.5274 C4-H20=1.0939 C4-H21=1.1003 C5-C4=1.5274 C5-N6=1.4796 C5-H22=1.0939 C5-H23=1.0958 N6-Mo2=2.2096 N6-C5=1.4796 N6-C7=1.4736 N6-C9=1.4766 C7-N6=1.4736 C7-C8=1.5268 C7-H14=1.0939 C7-H15=1.0961 C8-N1=1.4470 C8-C7=1.5268 C8-H12=1.0979 C8-H13=1.1021 C9-N6=1.4766 C9-C10=1.5205 C9-H18=1.0920 C9-H19=1.0947 C10-C9=1.5205 C10-N11=1.4485 C10-H16=1.0965 C10-H17=1.1024 N11-Mo2=1.9432 N11-C10=1.4485 N11-C39=1.4471 H12-C8=1.0979 H13-C8=1.1021 H14-C7=1.0939 H15-C7=1.0961 H16-C10=1.0965 H17-C10=1.1024 H18-C9=1.0920 H19-C9=1.0947 H20-C4=1.0939 H21-C4=1.1003 H22-C5=1.0939 H23-C5=1.0958 C24-N1=1.4304 C24-C25=1.5368 C24-H69=1.0974 C24-H70=1.0940 C25-C24=1.5368 C25-O26=1.4180 C25-H71=1.1012 C25-H72=1.0971 O26-C25=1.4180 O26-C27=1.3446 C27-O26=1.3446 C27-O28=1.2246 C27-C29=1.4654 O28-C27=1.2246 C29-C27=1.4654 C29-N30=1.3323 C29-C38=1.4265 N30-C29=1.3323 N30-C31=1.3244 C31-N30=1.3244 C31-N32=1.3072 C31-H73=1.0816 N32-C31=1.3072 N32-C33=1.3551 C33-N32=1.3551 C33-C34=1.4063 C33-C38=1.4251 C34-C33=1.4063 C34-C35=1.3713 C34-H74=1.0787 C35-C34=1.3713 C35-C36=1.3995 C35-H75=1.0798 C36-C35=1.3995 C36-C37=1.3733 C36-H76=1.0797 C37-C36=1.3733 C37-C38=1.4048 C37-H77=1.0778 C38-C29=1.4265 C38-C33=1.4251 C38-C37=1.4048 C39-N11=1.4471 C39-C40=1.5552 C39-H78=1.0988 C39-H79=1.0955 C40-C39=1.5552 C40-O41=1.4227 C40-H80=1.0967 C40-H81=1.0933 O41-Mo2=2.5979 O41-C40=1.4227 O41-C42=1.4121 C42-Mo2=2.0815 C42-O41=1.4121 C42-O43=1.3100 C42-C44=1.4560 O43-Mo2=1.9426 O43-C42=1.3100 C44-C42=1.4560 C44-N45=1.3400 C44-C53=1.4234 N45-C44=1.3400 N45-C46=1.3270 C46-N45=1.3270 C46-N47=1.3044 C46-H82=1.0816 N47-C46=1.3044 N47-C48=1.3535 C48-N47=1.3535 C48-C49=1.4068 C48-C53=1.4240 C49-C48=1.4068 C49-C50=1.3697 C49-H83=1.0795 C50-C49=1.3697 C50-C51=1.3999 C50-H84=1.0796 C51-C50=1.3999 C51-C52=1.3709 C51-H85=1.0792 C52-C51=1.3709 C52-C53=1.4053 C52-H86=1.0790 C53-C44=1.4234 C53-C48=1.4240 C53-C52=1.4053 C54-N3=1.4412 C54-C55=1.5396 C54-H87=1.0971 C54-H88=1.0996 C55-C54=1.5396 C55-O56=1.4253 C55-H89=1.0958 C55-H90=1.0932 O56-C55=1.4253 O56-C57=1.3480 C57-O56=1.3480 C57-O58=1.2215 C57-C59=1.4710 O58-C57=1.2215 C59-C57=1.4710 C59-N60=1.3325 C59-C68=1.4252 N60-C59=1.3325 N60-C61=1.3251 C61-N60=1.3251 C61-N62=1.3062 C61-H91=1.0849 N62-C61=1.3062 N62-C63=1.3522 C63-N62=1.3522 C63-C64=1.4069 C63-C68=1.4271 C64-C63=1.4069 C64-C65=1.3705 C64-H92=1.0789 C65-C64=1.3705 C65-C66=1.4006 C65-H93=1.0797 C66-C65=1.4006 C66-C67=1.3729 C66-H94=1.0798 C67-C66=1.3729 C67-C68=1.4064 C67-H95=1.0782 C68-C59=1.4252 C68-C63=1.4271 C68-C67=1.4064 H69-C24=1.0974 H70-C24=1.0940 H71-C25=1.1012 H72-C25=1.0971 H73-C31=1.0816 H74-C34=1.0787 H75-C35=1.0798 H76-C36=1.0797 H77-C37=1.0778 H78-C39=1.0988 H79-C39=1.0955 H80-C40=1.0967 H81-C40=1.0933 H82-C46=1.0816 H83-C49=1.0795 H84-C50=1.0796 H85-C51=1.0792 H86-C52=1.0790 H87-C54=1.0971 H88-C54=1.0996 H89-C55=1.0958 H90-C55=1.0932 H91-C61=1.0849 H92-C64=1.0789 H93-C65=1.0797 H94-C66=1.0798 H95-C67=1.0782 C H Rav=1.0902 sigma=0.0085 Rmin=1.0778 Rmax=1.1024 39 C C Rav=1.4338 sigma=0.0566 Rmin=1.3697 Rmax=1.5552 30 N C Rav=1.3836 sigma=0.0642 Rmin=1.3044 Rmax=1.4796 21 O C Rav=1.3474 sigma=0.0769 Rmin=1.2215 Rmax=1.4253 9 Mo C Rav=2.0815 sigma=0.0000 Rmin=2.0815 Rmax=2.0815 1 Mo N Rav=1.9919 sigma=0.1265 Rmin=1.9036 Rmax=2.2096 4 Mo O Rav=2.2702 sigma=0.3277 Rmin=1.9426 Rmax=2.5979 2 selected bond angles (degree) -------------------- C8-N1-Mo2=126.12 C24-N1-Mo2=120.58 C24-N1-C8=112.82 N3-Mo2-N1=103.17 N6-Mo2-N1= 74.81 N6-Mo2-N3= 78.30 N11-Mo2-N1=129.68 N11-Mo2-N3=109.75 N11-Mo2-N6= 75.89 O41-Mo2-N1= 92.70 O41-Mo2-N3=156.60 O41-Mo2-N6=123.03 O41-Mo2-N11= 70.83 C42-Mo2-N1= 94.85 C42-Mo2-N3=127.03 C42-Mo2-N6=154.58 C42-Mo2-N11= 94.54 C42-Mo2-O41= 32.83 O43-Mo2-N1=128.58 O43-Mo2-N3= 97.55 O43-Mo2-N6=156.22 O43-Mo2-N11= 83.76 O43-Mo2-O41= 59.05 O43-Mo2-C42= 37.80 C4-N3-Mo2=122.16 C54-N3-Mo2=123.24 C54-N3-C4=114.59 C5-C4-N3=106.11 H20-C4-N3=111.79 H20-C4-C5=109.65 H21-C4-N3=109.92 H21-C4-C5=111.86 H21-C4-H20=107.57 N6-C5-C4=107.62 H22-C5-C4=108.14 H22-C5-N6=108.90 H23-C5-C4=112.22 H23-C5-N6=110.53 H23-C5-H22=109.34 C5-N6-Mo2=107.83 C7-N6-Mo2=108.57 C7-N6-C5=110.85 C9-N6-Mo2=111.61 C9-N6-C5=108.64 C9-N6-C7=109.34 C8-C7-N6=107.99 H14-C7-N6=107.92 H14-C7-C8=109.14 H15-C7-N6=110.88 H15-C7-C8=111.53 H15-C7-H14=109.30 C7-C8-N1=106.94 H12-C8-N1=111.36 H12-C8-C7=110.37 H13-C8-N1=109.35 H13-C8-C7=111.69 H13-C8-H12=107.17 C10-C9-N6=107.89 H18-C9-N6=108.55 H18-C9-C10=108.10 H19-C9-N6=110.86 H19-C9-C10=112.16 H19-C9-H18=109.18 N11-C10-C9=105.72 H16-C10-C9=109.65 H16-C10-N11=111.16 H17-C10-C9=111.73 H17-C10-N11=110.86 H17-C10-H16=107.75 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 89.57 N3-Mo2-N1-C24=278.07 N6-Mo2-N1-C8= 15.78 N6-Mo2-N1-C24=204.29 N11-Mo2-N1-C8=319.39 N11-Mo2-N1-C24=147.90 O41-Mo2-N1-C8=252.23 O41-Mo2-N1-C24= 80.74 C42-Mo2-N1-C8=219.40 C42-Mo2-N1-C24= 47.90 O43-Mo2-N1-C8=200.62 O43-Mo2-N1-C24= 29.13 C4-N3-Mo2-N1=280.95 C4-N3-Mo2-N6=352.09 C4-N3-Mo2-N11= 62.28 C4-N3-Mo2-O41=149.48 C4-N3-Mo2-C42=174.38 C4-N3-Mo2-O43=148.33 C54-N3-Mo2-N1=101.19 C54-N3-Mo2-N6=172.33 C54-N3-Mo2-N11=242.52 C54-N3-Mo2-O41=329.72 C54-N3-Mo2-C42=354.62 C54-N3-Mo2-O43=328.57 C5-C4-N3-Mo2= 31.71 C5-C4-N3-C54=211.49 H20-C4-N3-Mo2=151.21 H20-C4-N3-C54=330.99 H21-C4-N3-Mo2=270.59 H21-C4-N3-C54= 90.37 N6-C5-C4-N3=315.16 N6-C5-C4-H20=194.28 N6-C5-C4-H21= 75.03 H22-C5-C4-N3= 72.67 H22-C5-C4-H20=311.78 H22-C5-C4-H21=192.54 H23-C5-C4-N3=193.35 H23-C5-C4-H20= 72.46 H23-C5-C4-H21=313.22 C5-N6-Mo2-N1= 88.48 C5-N6-Mo2-N3=341.19 C5-N6-Mo2-N11=227.12 C5-N6-Mo2-O41=171.69 C5-N6-Mo2-C42=156.93 C5-N6-Mo2-O43=259.06 C7-N6-Mo2-N1=328.31 C7-N6-Mo2-N3=221.02 C7-N6-Mo2-N11=106.95 C7-N6-Mo2-O41= 51.52 C7-N6-Mo2-C42= 36.77 C7-N6-Mo2-O43=138.89 C9-N6-Mo2-N1=207.73 C9-N6-Mo2-N3=100.44 C9-N6-Mo2-N11=346.36 C9-N6-Mo2-O41=290.93 C9-N6-Mo2-C42=276.18 C9-N6-Mo2-O43= 18.31 Mo2-N6-C5-C4= 39.48 Mo2-N6-C5-H22=282.48 Mo2-N6-C5-H23=162.35 C7-N6-C5-C4=158.20 C7-N6-C5-H22= 41.20 C7-N6-C5-H23=281.07 C9-N6-C5-C4=278.37 C9-N6-C5-H22=161.36 C9-N6-C5-H23= 41.23 C8-C7-N6-Mo2= 42.23 C8-C7-N6-C5=283.96 C8-C7-N6-C9=164.21 H14-C7-N6-Mo2=284.37 H14-C7-N6-C5=166.10 H14-C7-N6-C9= 46.36 H15-C7-N6-Mo2=164.70 H15-C7-N6-C5= 46.42 H15-C7-N6-C9=286.68 C7-C8-N1-Mo2= 3.44 C7-C8-N1-C24=175.50 H12-C8-N1-Mo2=124.10 H12-C8-N1-C24=296.16 H13-C8-N1-Mo2=242.35 H13-C8-N1-C24= 54.41 N1-C8-C7-N6=329.27 N1-C8-C7-H14= 86.34 N1-C8-C7-H15=207.20 H12-C8-C7-N6=207.98 H12-C8-C7-H14=325.06 H12-C8-C7-H15= 85.92 H13-C8-C7-N6= 88.87 H13-C8-C7-H14=205.94 H13-C8-C7-H15=326.80 C10-C9-N6-Mo2= 34.11 C10-C9-N6-C5=152.88 C10-C9-N6-C7=273.98 H18-C9-N6-Mo2=277.20 H18-C9-N6-C5= 35.97 H18-C9-N6-C7=157.07 H19-C9-N6-Mo2=157.29 H19-C9-N6-C5=276.05 H19-C9-N6-C7= 37.15 N11-C10-C9-N6=318.96 N11-C10-C9-H18= 76.16 N11-C10-C9-H19=196.58 H16-C10-C9-N6=199.05 H16-C10-C9-H18=316.25 H16-C10-C9-H19= 76.67 H17-C10-C9-N6= 79.65 H17-C10-C9-H18=196.86 H17-C10-C9-H19=317.28 CMA Distance (Angstroems) --------------------------- R(CMA): 4.5424 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 269 : : # atomic orbitals 268 : : # shells 152 : : # electrons 287 : : 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 -161.4414680 -0.161441E+03 0.273E-04 0.03 0.0 T 2 -161.4414679 0.150738E-06 0.240E-03 0.03 4.3 T 3 -161.4414680 -0.150540E-06 0.269E-04 0.03 38.2 T 4 -161.4414680 -0.112101E-08 0.106E-04 0.03 97.2 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7608731 -20.7044 ... ... ... ... 138 2.0000 -0.3984728 -10.8430 139 2.0000 -0.3803007 -10.3485 140 2.0000 -0.3783004 -10.2941 141 2.0000 -0.3685961 -10.0300 142 2.0000 -0.3675664 -10.0020 143 2.0000 -0.3647876 -9.9264 144 0.6479 -0.3141829 -8.5494 (HOMO) 145 0.3371 -0.3129612 -8.5161 (LUMO) 146 0.0151 -0.3096327 -8.4255 147 -0.2973335 -8.0909 148 -0.2581450 -7.0245 149 -0.2521204 -6.8605 ... ... ... 268 1.8966904 51.6116 ------------------------------------------------------------- HL-Gap 0.0012217 Eh 0.0332 eV Fermi-level -0.3265867 Eh -8.8869 eV SCC (total) 0 d, 0 h, 0 min, 0.126 sec SCC setup ... 0 min, 0.002 sec ( 1.700%) Dispersion ... 0 min, 0.002 sec ( 1.260%) classical contributions ... 0 min, 0.000 sec ( 0.144%) integral evaluation ... 0 min, 0.009 sec ( 7.436%) iterations ... 0 min, 0.061 sec ( 48.500%) molecular gradient ... 0 min, 0.050 sec ( 39.996%) printout ... 0 min, 0.001 sec ( 0.937%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.374610968246 Eh :: :: total w/o Gsasa/hb -159.334870148673 Eh :: :: gradient norm 0.000591520357 Eh/a0 :: :: HOMO-LUMO gap 0.033245073140 eV :: ::.................................................:: :: SCC energy -161.441468045484 Eh :: :: -> isotropic ES 0.330894954227 Eh :: :: -> anisotropic ES -0.019978404374 Eh :: :: -> anisotropic XC 0.083641386249 Eh :: :: -> dispersion -0.160888604591 Eh :: :: -> Gsolv -0.108238233403 Eh :: :: -> Gelec -0.068497413829 Eh :: :: -> Gsasa -0.044264699445 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.058129399946 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00060 estimated CPU time 30.79 min estimated wall time 4.04 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -3.11 15.02 20.25 28.58 30.73 35.02 eigval : 38.75 46.47 50.39 55.23 57.12 58.86 eigval : 61.41 68.17 70.92 83.55 93.79 99.55 eigval : 103.94 107.82 116.82 127.33 139.91 152.91 eigval : 156.22 159.71 170.07 172.86 175.44 181.73 eigval : 187.06 195.29 200.19 214.56 226.18 228.53 eigval : 232.32 246.72 250.76 260.85 264.12 282.06 eigval : 287.17 297.21 298.86 317.04 344.41 349.05 eigval : 357.31 357.70 360.24 366.47 370.44 371.51 eigval : 387.07 389.23 391.08 409.81 418.14 429.39 eigval : 430.13 431.50 435.07 445.81 457.72 458.34 eigval : 470.69 471.36 484.15 486.03 492.94 499.25 eigval : 512.68 513.02 516.12 546.60 551.57 552.35 eigval : 559.06 563.63 570.34 587.70 600.80 601.61 eigval : 603.10 615.03 639.54 643.88 646.54 654.43 eigval : 675.39 684.09 686.91 730.35 745.99 749.46 eigval : 750.23 767.86 770.82 771.83 772.66 784.94 eigval : 792.12 804.72 805.34 806.60 820.11 832.23 eigval : 845.08 859.09 866.46 869.58 872.44 873.25 eigval : 877.39 890.08 891.39 896.05 898.91 899.68 eigval : 909.64 910.02 910.35 912.60 922.88 925.18 eigval : 926.91 933.73 951.39 952.72 971.32 974.79 eigval : 981.86 984.33 1015.52 1020.88 1028.36 1039.71 eigval : 1040.92 1051.62 1054.08 1057.83 1064.98 1069.43 eigval : 1073.52 1074.40 1074.59 1078.40 1083.31 1085.95 eigval : 1093.77 1098.37 1106.82 1113.70 1119.44 1132.00 eigval : 1142.99 1144.63 1145.95 1147.25 1154.72 1171.09 eigval : 1174.48 1177.84 1178.08 1181.00 1192.70 1194.75 eigval : 1200.72 1203.52 1207.23 1210.73 1213.70 1215.53 eigval : 1220.09 1223.01 1226.21 1229.28 1231.68 1233.98 eigval : 1240.05 1242.00 1244.97 1248.86 1250.96 1252.41 eigval : 1276.52 1284.90 1296.72 1297.77 1298.61 1299.94 eigval : 1300.73 1303.17 1308.69 1314.57 1316.18 1319.80 eigval : 1321.54 1323.60 1329.34 1330.60 1335.59 1338.25 eigval : 1340.22 1343.57 1345.72 1356.20 1374.46 1378.79 eigval : 1380.46 1405.46 1419.07 1419.80 1425.14 1426.31 eigval : 1430.11 1438.51 1443.82 1447.05 1451.69 1454.02 eigval : 1456.62 1461.57 1470.86 1472.06 1474.88 1477.53 eigval : 1484.24 1500.67 1503.20 1513.83 1528.38 1530.68 eigval : 1539.96 1585.23 1587.34 1595.40 1637.90 1652.25 eigval : 2831.48 2839.59 2858.12 2865.76 2874.58 2884.56 eigval : 2899.67 2907.83 2912.43 2914.55 2918.04 2925.03 eigval : 2929.59 2930.73 2931.50 2933.37 2946.20 2948.78 eigval : 2955.49 2956.53 2958.70 2963.75 2965.76 2982.09 eigval : 3019.68 3064.17 3066.30 3081.11 3082.56 3084.99 eigval : 3090.13 3090.84 3092.40 3099.28 3102.78 3104.39 eigval : 3105.77 3115.12 3119.67 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7608732 -20.7044 ... ... ... ... 132 2.0000 -0.4129694 -11.2375 133 2.0000 -0.4088799 -11.1262 134 2.0000 -0.4056587 -11.0385 135 2.0000 -0.4042820 -11.0011 136 2.0000 -0.4032097 -10.9719 137 2.0000 -0.3986854 -10.8488 138 2.0000 -0.3984730 -10.8430 139 2.0000 -0.3803007 -10.3485 140 2.0000 -0.3783005 -10.2941 141 2.0000 -0.3685955 -10.0300 142 2.0000 -0.3675665 -10.0020 143 2.0000 -0.3647880 -9.9264 144 0.6480 -0.3141833 -8.5494 (HOMO) 145 0.3369 -0.3129604 -8.5161 (LUMO) 146 0.0151 -0.3096331 -8.4255 147 -0.2973336 -8.0909 148 -0.2581451 -7.0245 149 -0.2521198 -6.8605 150 -0.2503552 -6.8125 151 -0.2487314 -6.7683 152 -0.2416087 -6.5745 153 -0.2406063 -6.5472 154 -0.2277480 -6.1973 155 -0.2124752 -5.7817 ... ... ... 268 1.8966901 51.6116 ------------------------------------------------------------- HL-Gap 0.0012229 Eh 0.0333 eV Fermi-level -0.3265869 Eh -8.8869 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.267 26.903 7.703 2 42 Mo 6.162 0.598 357.915 38.911 3 7 N 2.679 -0.228 25.976 7.570 4 6 C 3.856 -0.016 20.831 6.491 5 6 C 3.833 -0.036 21.198 6.551 6 7 N 3.539 -0.097 23.137 7.144 7 6 C 3.827 -0.031 21.098 6.536 8 6 C 3.826 -0.002 20.594 6.457 9 6 C 3.813 -0.038 21.236 6.559 10 6 C 3.822 -0.006 20.668 6.469 11 7 N 2.681 -0.232 26.086 7.586 12 1 H 0.924 0.069 2.100 2.266 13 1 H 0.923 0.071 2.079 2.255 14 1 H 0.924 0.103 1.754 2.071 15 1 H 0.924 0.107 1.722 2.052 16 1 H 0.924 0.087 1.912 2.162 17 1 H 0.923 0.069 2.092 2.262 18 1 H 0.924 0.110 1.699 2.038 19 1 H 0.924 0.108 1.716 2.048 20 1 H 0.924 0.087 1.913 2.163 21 1 H 0.923 0.086 1.919 2.167 22 1 H 0.924 0.101 1.779 2.086 23 1 H 0.924 0.111 1.686 2.031 24 6 C 3.887 -0.011 20.717 6.471 25 6 C 3.703 0.086 19.306 6.282 26 8 O 1.706 -0.281 18.670 5.834 27 6 C 2.730 0.330 21.397 7.573 28 8 O 0.856 -0.494 23.651 6.520 29 6 C 2.964 0.087 26.065 8.374 30 7 N 1.840 -0.304 28.739 7.945 31 6 C 2.899 0.180 24.137 8.055 32 7 N 1.837 -0.300 28.632 7.930 33 6 C 2.988 0.105 25.661 8.309 34 6 C 2.919 -0.049 29.219 8.864 35 6 C 2.916 -0.027 28.674 8.781 36 6 C 2.917 -0.030 28.756 8.793 37 6 C 2.914 -0.046 29.149 8.853 38 6 C 2.975 -0.017 28.419 8.744 39 6 C 3.852 0.005 20.457 6.433 40 6 C 3.689 0.078 19.463 6.314 41 8 O 1.963 -0.311 19.155 5.911 42 6 C 3.633 0.226 17.410 6.006 43 8 O 1.653 -0.412 21.088 6.199 44 6 C 2.964 0.103 25.710 8.317 45 7 N 1.850 -0.333 29.494 8.049 46 6 C 2.898 0.193 23.897 8.015 47 7 N 1.838 -0.320 29.141 8.000 48 6 C 2.995 0.124 25.265 8.245 49 6 C 2.920 -0.054 29.330 8.881 50 6 C 2.916 -0.029 28.725 8.789 51 6 C 2.917 -0.031 28.771 8.796 52 6 C 2.914 -0.046 29.146 8.853 53 6 C 2.974 -0.022 28.555 8.765 54 6 C 3.847 0.001 20.535 6.446 55 6 C 3.698 0.061 19.711 6.350 56 8 O 1.704 -0.259 18.284 5.773 57 6 C 2.725 0.335 21.309 7.557 58 8 O 0.856 -0.481 23.379 6.483 59 6 C 2.960 0.082 26.174 8.392 60 7 N 1.839 -0.291 28.398 7.897 61 6 C 2.900 0.164 24.463 8.110 62 7 N 1.838 -0.293 28.442 7.903 63 6 C 2.992 0.114 25.472 8.279 64 6 C 2.920 -0.050 29.252 8.869 65 6 C 2.915 -0.027 28.678 8.781 66 6 C 2.916 -0.031 28.768 8.795 67 6 C 2.913 -0.048 29.184 8.859 68 6 C 2.974 -0.003 28.099 8.695 69 1 H 0.924 0.074 2.042 2.235 70 1 H 0.924 0.110 1.696 2.037 71 1 H 0.923 0.049 2.337 2.391 72 1 H 0.924 0.054 2.268 2.355 73 1 H 0.925 0.022 2.706 2.572 74 1 H 0.926 0.057 2.235 2.338 75 1 H 0.926 0.057 2.240 2.341 76 1 H 0.926 0.053 2.287 2.365 77 1 H 0.926 0.048 2.339 2.392 78 1 H 0.923 0.078 2.002 2.213 79 1 H 0.924 0.069 2.096 2.264 80 1 H 0.924 0.051 2.311 2.377 81 1 H 0.924 0.079 1.986 2.204 82 1 H 0.925 0.025 2.659 2.550 83 1 H 0.926 0.041 2.439 2.442 84 1 H 0.926 0.052 2.290 2.367 85 1 H 0.926 0.056 2.244 2.342 86 1 H 0.926 0.049 2.327 2.386 87 1 H 0.924 0.084 1.940 2.178 88 1 H 0.923 0.074 2.044 2.236 89 1 H 0.924 0.072 2.068 2.249 90 1 H 0.924 0.085 1.927 2.171 91 1 H 0.925 0.026 2.644 2.543 92 1 H 0.926 0.053 2.286 2.365 93 1 H 0.926 0.055 2.253 2.347 94 1 H 0.926 0.052 2.299 2.371 95 1 H 0.926 0.050 2.325 2.385 Mol. C6AA /au·bohr⁶ : 120896.319915 Mol. C8AA /au·bohr⁸ : 3248563.039613 Mol. α(0) /au : 546.685506 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 3.344 -- 2 Mo 1.075 24 C 1.022 8 C 0.998 2 42 Mo 6.631 -- 3 N 1.162 11 N 1.117 1 N 1.075 43 O 0.791 42 C 0.584 6 N 0.545 41 O 0.188 3 7 N 3.403 -- 2 Mo 1.162 54 C 1.010 4 C 0.990 4 6 C 3.972 -- 5 C 0.991 3 N 0.990 20 H 0.953 21 H 0.938 5 6 C 3.952 -- 4 C 0.991 23 H 0.957 6 N 0.954 22 H 0.943 6 7 N 3.542 -- 7 C 0.961 9 C 0.956 5 C 0.954 2 Mo 0.545 7 6 C 3.957 -- 8 C 0.990 6 N 0.961 15 H 0.958 14 H 0.944 8 6 C 3.980 -- 1 N 0.998 7 C 0.990 12 H 0.952 13 H 0.944 9 6 C 3.949 -- 10 C 0.992 19 H 0.958 6 N 0.956 18 H 0.947 10 6 C 3.976 -- 11 N 0.994 9 C 0.992 16 H 0.955 17 H 0.942 11 7 N 3.341 -- 2 Mo 1.117 39 C 1.006 10 C 0.994 12 1 H 0.992 -- 8 C 0.952 13 1 H 0.993 -- 8 C 0.944 14 1 H 0.989 -- 7 C 0.944 15 1 H 0.987 -- 7 C 0.958 16 1 H 0.991 -- 10 C 0.955 17 1 H 0.992 -- 10 C 0.942 18 1 H 0.987 -- 9 C 0.947 19 1 H 0.987 -- 9 C 0.958 20 1 H 0.992 -- 4 C 0.953 21 1 H 0.991 -- 4 C 0.938 22 1 H 0.989 -- 5 C 0.943 23 1 H 0.987 -- 5 C 0.957 24 6 C 3.975 -- 1 N 1.022 25 C 0.970 69 H 0.946 70 H 0.910 25 6 C 3.921 -- 24 C 0.970 72 H 0.965 71 H 0.956 26 O 0.947 26 8 O 2.273 -- 27 C 1.107 25 C 0.947 28 O 0.152 27 6 C 3.850 -- 28 O 1.618 26 O 1.107 29 C 1.039 28 8 O 1.894 -- 27 C 1.618 26 O 0.152 29 6 C 3.871 -- 30 N 1.387 38 C 1.220 27 C 1.039 30 7 N 2.979 -- 29 C 1.387 31 C 1.370 31 6 C 3.957 -- 32 N 1.489 30 N 1.370 73 H 0.953 32 7 N 2.956 -- 31 C 1.489 33 C 1.261 33 6 C 3.963 -- 34 C 1.288 32 N 1.261 38 C 1.232 34 6 C 3.957 -- 35 C 1.525 33 C 1.288 74 H 0.967 37 C 0.108 35 6 C 3.965 -- 34 C 1.525 36 C 1.344 75 H 0.969 36 6 C 3.967 -- 37 C 1.519 35 C 1.344 76 H 0.969 37 6 C 3.958 -- 36 C 1.519 38 C 1.304 77 H 0.963 34 C 0.108 38 6 C 3.977 -- 37 C 1.304 33 C 1.232 29 C 1.220 39 6 C 3.980 -- 11 N 1.006 79 H 0.963 40 C 0.956 78 H 0.938 40 6 C 3.924 -- 80 H 0.965 81 H 0.965 39 C 0.956 41 O 0.947 41 8 O 2.232 -- 40 C 0.947 42 C 0.919 2 Mo 0.188 42 6 C 3.889 -- 43 O 1.167 44 C 1.060 41 O 0.919 2 Mo 0.584 43 8 O 2.197 -- 42 C 1.167 2 Mo 0.791 44 6 C 3.925 -- 45 N 1.356 53 C 1.218 42 C 1.060 45 7 N 3.041 -- 46 C 1.368 44 C 1.356 46 6 C 3.958 -- 47 N 1.492 45 N 1.368 82 H 0.953 47 7 N 2.988 -- 46 C 1.492 48 C 1.259 48 6 C 3.966 -- 49 C 1.283 47 N 1.259 53 C 1.234 49 6 C 3.977 -- 50 C 1.533 48 C 1.283 83 H 0.968 52 C 0.111 50 6 C 3.975 -- 49 C 1.533 51 C 1.339 84 H 0.969 51 6 C 3.977 -- 52 C 1.529 50 C 1.339 85 H 0.969 52 6 C 3.976 -- 51 C 1.529 53 C 1.299 86 H 0.960 49 C 0.111 53 6 C 3.985 -- 52 C 1.299 48 C 1.234 44 C 1.218 54 6 C 3.980 -- 3 N 1.010 55 C 0.974 88 H 0.952 87 H 0.924 55 6 C 3.917 -- 54 C 0.974 89 H 0.962 90 H 0.955 56 O 0.943 56 8 O 2.293 -- 57 C 1.110 55 C 0.943 58 O 0.154 57 6 C 3.856 -- 58 O 1.636 56 O 1.110 59 C 1.032 58 8 O 1.917 -- 57 C 1.636 56 O 0.154 59 6 C 3.868 -- 60 N 1.386 68 C 1.232 57 C 1.032 60 7 N 2.985 -- 59 C 1.386 61 C 1.375 61 6 C 3.959 -- 62 N 1.488 60 N 1.375 91 H 0.955 62 7 N 2.963 -- 61 C 1.488 63 C 1.270 63 6 C 3.963 -- 64 C 1.283 62 N 1.270 68 C 1.226 64 6 C 3.959 -- 65 C 1.529 63 C 1.283 92 H 0.967 67 C 0.109 65 6 C 3.965 -- 64 C 1.529 66 C 1.337 93 H 0.969 66 6 C 3.968 -- 67 C 1.524 65 C 1.337 94 H 0.969 67 6 C 3.957 -- 66 C 1.524 68 C 1.298 95 H 0.962 64 C 0.109 68 6 C 3.978 -- 67 C 1.298 59 C 1.232 63 C 1.226 69 1 H 0.993 -- 24 C 0.946 70 1 H 0.987 -- 24 C 0.910 71 1 H 0.996 -- 25 C 0.956 72 1 H 0.995 -- 25 C 0.965 73 1 H 0.998 -- 31 C 0.953 74 1 H 0.996 -- 34 C 0.967 75 1 H 0.996 -- 35 C 0.969 76 1 H 0.997 -- 36 C 0.969 77 1 H 0.998 -- 37 C 0.963 78 1 H 0.992 -- 39 C 0.938 79 1 H 0.994 -- 39 C 0.963 80 1 H 0.995 -- 40 C 0.965 81 1 H 0.993 -- 40 C 0.965 82 1 H 0.998 -- 46 C 0.953 83 1 H 0.998 -- 49 C 0.968 84 1 H 0.996 -- 50 C 0.969 85 1 H 0.996 -- 51 C 0.969 86 1 H 0.997 -- 52 C 0.960 87 1 H 0.992 -- 54 C 0.924 88 1 H 0.992 -- 54 C 0.952 89 1 H 0.994 -- 55 C 0.962 90 1 H 0.991 -- 55 C 0.955 91 1 H 0.998 -- 61 C 0.955 92 1 H 0.997 -- 64 C 0.967 93 1 H 0.996 -- 65 C 0.969 94 1 H 0.997 -- 66 C 0.969 95 1 H 0.998 -- 67 C 0.962 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 9.907 -4.426 5.115 full: 9.426 -4.141 4.149 28.213 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -157.404 83.960 -40.402 110.424 -46.645 197.806 q+dip: -145.894 87.382 -30.681 106.101 -46.806 176.575 full: -150.583 85.629 -27.912 103.108 -41.946 178.495 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 839.7516395 center of mass at/Å : -4.4711169 2.5665240 4.2868224 moments of inertia/u·Å² : 0.6037911E+04 0.1190592E+05 0.1496373E+05 rotational constants/cm⁻¹ : 0.2791964E-02 0.1415904E-02 0.1126566E-02 * 101 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9113545 2 42 Mo 3 7 N 1.9035933 3 7 N 4 6 C 1.4521479 4 6 C 5 6 C 1.5273847 5 6 C 6 7 N 1.4795900 6 7 N 7 6 C 1.4735536 1 7 N 8 6 C 1.4470211 7 6 C 8 6 C 1.5268360 6 7 N 9 6 C 1.4765632 9 6 C 10 6 C 1.5205331 2 42 Mo 11 7 N 1.9432073 10 6 C 11 7 N 1.4485147 8 6 C 12 1 H 1.0978747 8 6 C 13 1 H 1.1020786 7 6 C 14 1 H 1.0938843 7 6 C 15 1 H 1.0960906 10 6 C 16 1 H 1.0964594 10 6 C 17 1 H 1.1024483 9 6 C 18 1 H 1.0920125 9 6 C 19 1 H 1.0946773 4 6 C 20 1 H 1.0939330 4 6 C 21 1 H 1.1002978 5 6 C 22 1 H 1.0939429 5 6 C 23 1 H 1.0957976 1 7 N 24 6 C 1.4304416 24 6 C 25 6 C 1.5367706 25 6 C 26 8 O 1.4179553 26 8 O 27 6 C 1.3446145 27 6 C 28 8 O 1.2246400 29 6 C 30 7 N 1.3323463 30 7 N 31 6 C 1.3244234 31 6 C 32 7 N 1.3072160 32 7 N 33 6 C 1.3551462 33 6 C 34 6 C 1.4062584 34 6 C 35 6 C 1.3713419 35 6 C 36 6 C 1.3995338 36 6 C 37 6 C 1.3732632 29 6 C 38 6 C 1.4264965 33 6 C 38 6 C 1.4251332 37 6 C 38 6 C 1.4048099 11 7 N 39 6 C 1.4470604 40 6 C 41 8 O 1.4227307 2 42 Mo 42 6 C 2.0815292 (max) 41 8 O 42 6 C 1.4120696 2 42 Mo 43 8 O 1.9425558 42 6 C 43 8 O 1.3099513 42 6 C 44 6 C 1.4560477 44 6 C 45 7 N 1.3399829 45 7 N 46 6 C 1.3270385 46 6 C 47 7 N 1.3043736 47 7 N 48 6 C 1.3534745 48 6 C 49 6 C 1.4067827 49 6 C 50 6 C 1.3697295 50 6 C 51 6 C 1.3998526 51 6 C 52 6 C 1.3709055 44 6 C 53 6 C 1.4233582 48 6 C 53 6 C 1.4240473 52 6 C 53 6 C 1.4053114 3 7 N 54 6 C 1.4412009 54 6 C 55 6 C 1.5395728 55 6 C 56 8 O 1.4252690 56 8 O 57 6 C 1.3480156 57 6 C 58 8 O 1.2215148 59 6 C 60 7 N 1.3325385 60 7 N 61 6 C 1.3250902 61 6 C 62 7 N 1.3062183 62 7 N 63 6 C 1.3522363 63 6 C 64 6 C 1.4069228 64 6 C 65 6 C 1.3704997 65 6 C 66 6 C 1.4005643 66 6 C 67 6 C 1.3728821 59 6 C 68 6 C 1.4252101 63 6 C 68 6 C 1.4271160 67 6 C 68 6 C 1.4063843 24 6 C 69 1 H 1.0973940 24 6 C 70 1 H 1.0939987 25 6 C 71 1 H 1.1012175 25 6 C 72 1 H 1.0971480 31 6 C 73 1 H 1.0816073 34 6 C 74 1 H 1.0786993 35 6 C 75 1 H 1.0798202 36 6 C 76 1 H 1.0797273 37 6 C 77 1 H 1.0777770 (min) 39 6 C 78 1 H 1.0987952 39 6 C 79 1 H 1.0955114 40 6 C 80 1 H 1.0966933 40 6 C 81 1 H 1.0932859 46 6 C 82 1 H 1.0816215 49 6 C 83 1 H 1.0795318 50 6 C 84 1 H 1.0795712 51 6 C 85 1 H 1.0791755 52 6 C 86 1 H 1.0790181 54 6 C 87 1 H 1.0971349 54 6 C 88 1 H 1.0996301 55 6 C 89 1 H 1.0957580 55 6 C 90 1 H 1.0931996 61 6 C 91 1 H 1.0849000 64 6 C 92 1 H 1.0789383 65 6 C 93 1 H 1.0796610 66 6 C 94 1 H 1.0798441 67 6 C 95 1 H 1.0782350 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901895 1.1024483 1.0777770 6 C 6 C 27 1.4267981 1.5395728 1.3697295 6 C 7 N 21 1.3836275 1.4795900 1.3043736 6 C 8 O 9 1.3474179 1.4252690 1.2215148 6 C 42 Mo 1 2.0815292 2.0815292 2.0815292 7 N 42 Mo 3 1.9193850 1.9432073 1.9035933 8 O 42 Mo 1 1.9425558 1.9425558 1.9425558 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -3.11 15.02 20.25 28.58 30.73 35.02 eigval : 38.75 46.47 50.39 55.23 57.12 58.86 eigval : 61.41 68.17 70.92 83.55 93.79 99.55 eigval : 103.94 107.82 116.82 127.33 139.91 152.91 eigval : 156.22 159.71 170.07 172.86 175.44 181.73 eigval : 187.06 195.29 200.19 214.56 226.18 228.53 eigval : 232.32 246.72 250.76 260.85 264.12 282.06 eigval : 287.17 297.21 298.86 317.04 344.41 349.05 eigval : 357.31 357.70 360.24 366.47 370.44 371.51 eigval : 387.07 389.23 391.08 409.81 418.14 429.39 eigval : 430.13 431.50 435.07 445.81 457.72 458.34 eigval : 470.69 471.36 484.15 486.03 492.94 499.25 eigval : 512.68 513.02 516.12 546.60 551.57 552.35 eigval : 559.06 563.63 570.34 587.70 600.80 601.61 eigval : 603.10 615.03 639.54 643.88 646.54 654.43 eigval : 675.39 684.09 686.91 730.35 745.99 749.46 eigval : 750.23 767.86 770.82 771.83 772.66 784.94 eigval : 792.12 804.72 805.34 806.60 820.11 832.23 eigval : 845.08 859.09 866.46 869.58 872.44 873.25 eigval : 877.39 890.08 891.39 896.05 898.91 899.68 eigval : 909.64 910.02 910.35 912.60 922.88 925.18 eigval : 926.91 933.73 951.39 952.72 971.32 974.79 eigval : 981.86 984.33 1015.52 1020.88 1028.36 1039.71 eigval : 1040.92 1051.62 1054.08 1057.83 1064.98 1069.43 eigval : 1073.52 1074.40 1074.59 1078.40 1083.31 1085.95 eigval : 1093.77 1098.37 1106.82 1113.70 1119.44 1132.00 eigval : 1142.99 1144.63 1145.95 1147.25 1154.72 1171.09 eigval : 1174.48 1177.84 1178.08 1181.00 1192.70 1194.75 eigval : 1200.72 1203.52 1207.23 1210.73 1213.70 1215.53 eigval : 1220.09 1223.01 1226.21 1229.28 1231.68 1233.98 eigval : 1240.05 1242.00 1244.97 1248.86 1250.96 1252.41 eigval : 1276.52 1284.90 1296.72 1297.77 1298.61 1299.94 eigval : 1300.73 1303.17 1308.69 1314.57 1316.18 1319.80 eigval : 1321.54 1323.60 1329.34 1330.60 1335.59 1338.25 eigval : 1340.22 1343.57 1345.72 1356.20 1374.46 1378.79 eigval : 1380.46 1405.46 1419.07 1419.80 1425.14 1426.31 eigval : 1430.11 1438.51 1443.82 1447.05 1451.69 1454.02 eigval : 1456.62 1461.57 1470.86 1472.06 1474.88 1477.53 eigval : 1484.24 1500.67 1503.20 1513.83 1528.38 1530.68 eigval : 1539.96 1585.23 1587.34 1595.40 1637.90 1652.25 eigval : 2831.48 2839.59 2858.12 2865.76 2874.58 2884.56 eigval : 2899.67 2907.83 2912.43 2914.55 2918.04 2925.03 eigval : 2929.59 2930.73 2931.50 2933.37 2946.20 2948.78 eigval : 2955.49 2956.53 2958.70 2963.75 2965.76 2982.09 eigval : 3019.68 3064.17 3066.30 3081.11 3082.56 3084.99 eigval : 3090.13 3090.84 3092.40 3099.28 3102.78 3104.39 eigval : 3105.77 3115.12 3119.67 reduced masses (amu) 1: 13.02 2: 16.87 3: 22.09 4: 26.41 5: 17.49 6: 18.36 7: 11.98 8: 11.75 9: 13.69 10: 11.83 11: 12.53 12: 12.28 13: 15.66 14: 17.53 15: 13.07 16: 12.81 17: 13.14 18: 13.15 19: 12.86 20: 13.42 21: 13.24 22: 15.07 23: 13.04 24: 13.84 25: 12.30 26: 13.04 27: 12.50 28: 14.42 29: 14.68 30: 18.06 31: 15.29 32: 16.14 33: 10.89 34: 12.74 35: 10.81 36: 11.20 37: 13.60 38: 11.90 39: 15.47 40: 13.07 41: 12.35 42: 12.01 43: 13.01 44: 24.60 45: 14.76 46: 16.19 47: 25.41 48: 22.21 49: 14.22 50: 16.02 51: 18.08 52: 19.31 53: 16.23 54: 13.41 55: 11.35 56: 11.01 57: 13.31 58: 13.02 59: 13.12 60: 16.42 61: 14.38 62: 11.78 63: 13.72 64: 15.67 65: 14.73 66: 11.48 67: 10.79 68: 11.12 69: 11.73 70: 14.10 71: 11.90 72: 12.96 73: 13.02 74: 11.99 75: 11.41 76: 14.67 77: 14.63 78: 12.48 79: 12.83 80: 12.14 81: 11.54 82: 13.02 83: 12.30 84: 12.13 85: 11.80 86: 11.73 87: 14.76 88: 11.54 89: 11.18 90: 11.03 91: 11.08 92: 12.78 93: 11.60 94: 11.79 95: 11.77 96: 11.78 97: 12.43 98: 11.32 99: 11.31 100: 13.46 101: 12.04 102: 11.96 103: 11.94 104: 11.94 105: 4.39 106: 4.62 107: 4.36 108: 12.41 109: 6.01 110: 11.35 111: 11.37 112: 11.35 113: 3.96 114: 5.24 115: 8.90 116: 8.88 117: 6.05 118: 7.51 119: 3.68 120: 3.73 121: 4.31 122: 12.18 123: 10.86 124: 4.84 125: 4.41 126: 4.27 127: 5.56 128: 6.95 129: 5.72 130: 4.11 131: 3.33 132: 3.26 133: 3.34 134: 9.40 135: 11.55 136: 8.95 137: 9.09 138: 10.52 139: 10.11 140: 9.52 141: 8.12 142: 7.65 143: 10.17 144: 9.34 145: 9.21 146: 7.91 147: 12.03 148: 11.11 149: 7.73 150: 6.80 151: 6.96 152: 6.72 153: 6.79 154: 9.28 155: 9.73 156: 10.52 157: 11.01 158: 8.25 159: 10.40 160: 8.01 161: 7.33 162: 9.08 163: 7.16 164: 5.51 165: 4.92 166: 5.00 167: 9.07 168: 10.52 169: 3.48 170: 3.85 171: 2.91 172: 2.88 173: 5.41 174: 5.96 175: 5.49 176: 7.27 177: 8.40 178: 6.56 179: 5.67 180: 7.87 181: 4.82 182: 7.05 183: 6.27 184: 4.46 185: 5.55 186: 4.84 187: 4.15 188: 5.86 189: 5.51 190: 4.64 191: 5.42 192: 4.15 193: 10.42 194: 3.85 195: 9.71 196: 5.99 197: 5.83 198: 7.80 199: 10.26 200: 3.80 201: 7.32 202: 5.19 203: 3.82 204: 8.40 205: 3.67 206: 3.54 207: 4.74 208: 4.95 209: 4.34 210: 9.85 211: 4.13 212: 9.83 213: 10.23 214: 11.18 215: 10.37 216: 10.38 217: 10.38 218: 2.02 219: 9.71 220: 8.78 221: 6.36 222: 5.73 223: 1.97 224: 2.05 225: 1.95 226: 6.04 227: 2.13 228: 6.03 229: 6.86 230: 5.56 231: 11.03 232: 2.33 233: 3.19 234: 2.75 235: 2.03 236: 11.46 237: 11.33 238: 11.51 239: 11.47 240: 11.58 241: 11.76 242: 11.44 243: 11.44 244: 11.46 245: 13.22 246: 13.29 247: 1.79 248: 1.84 249: 1.78 250: 1.84 251: 1.73 252: 1.77 253: 1.59 254: 1.61 255: 1.75 256: 1.74 257: 1.65 258: 1.73 259: 1.67 260: 1.74 261: 1.69 262: 1.73 263: 1.75 264: 1.69 265: 1.70 266: 1.76 267: 1.73 268: 1.75 269: 1.75 270: 1.75 271: 1.77 272: 1.77 273: 1.77 274: 1.77 275: 1.77 276: 1.76 277: 1.84 278: 1.83 279: 1.80 280: 1.87 281: 1.88 282: 1.87 283: 1.89 284: 1.85 285: 1.84 IR intensities (km·mol⁻¹) 1: 43.37 2: 27.87 3: 9.11 4: 1.16 5: 1.00 6: 2.58 7: 13.64 8: 51.01 9: 18.94 10: 1.38 11: 25.00 12: 3.25 13: 25.68 14: 11.61 15: 5.65 16: 19.77 17: 4.74 18: 3.87 19: 28.76 20: 17.97 21: 2.43 22: 43.33 23: 44.94 24: 2.61 25: 15.86 26: 20.60 27: 56.29 28: 67.64 29: 57.56 30: 18.11 31: 11.64 32: 24.73 33: 62.56 34: 5.43 35: 45.29 36:240.30 37:133.09 38: 53.34 39: 11.47 40: 73.32 41: 22.38 42:212.51 43: 31.08 44: 69.07 45: 10.54 46:101.36 47:137.03 48: 95.51 49: 23.54 50: 68.75 51: 52.88 52:137.46 53: 45.55 54: 6.60 55: 7.25 56: 51.92 57: 67.18 58: 85.14 59: 29.95 60: 91.83 61:239.90 62: 6.34 63:104.28 64:264.15 65:136.49 66: 21.73 67: 2.33 68: 28.96 69: 45.25 70: 4.44 71:109.25 72: 2.59 73: 5.26 74: 13.97 75: 6.86 76: 42.41 77: 98.49 78: 51.70 79: 8.90 80: 14.40 81: 39.21 82: 29.35 83: 31.38 84: 15.90 85: 7.72 86: 8.36 87: 15.30 88: 26.99 89: 40.73 90: 27.27 91: 8.96 92: 13.94 93:169.84 94: 87.67 95: 49.30 96: 24.51 97:144.37 98: 5.52 99: 3.55 100: 58.64 101: 48.10 102: 15.68 103: 7.51 104: 27.80 105: 47.69 106:122.99 107: 70.28 108: 1.86 109:378.39 110:119.79 111: 20.31 112: 4.57 113:124.92 114: 91.18 115:161.92 116: 72.81 117: 3.00 118:186.01 119: 0.78 120:221.74 121: 24.81 122: 51.44 123: 82.02 124:159.68 125: 68.29 126: 16.62 127: 31.06 128: 77.61 129: 83.48 130:262.04 131: 13.67 132: 9.08 133: 48.08 134:258.51 135:153.69 136: 24.05 137: 64.62 138:****** 139: 81.16 140: 84.40 141:208.27 142: 50.32 143:235.51 144:356.06 145: 42.65 146:648.87 147:339.48 148: 94.58 149:182.50 150:290.80 151:421.76 152: 83.89 153: 44.76 154:129.39 155:693.40 156:****** 157:106.68 158: 37.73 159: 92.97 160:275.48 161: 47.21 162: 69.92 163:205.99 164: 30.33 165: 21.33 166: 26.17 167: 39.67 168: 46.96 169:921.65 170:127.58 171: 30.03 172:157.17 173:469.25 174:201.56 175:306.38 176:598.19 177: 27.51 178:259.58 179: 9.32 180: 3.60 181: 51.07 182:375.02 183: 91.52 184: 98.52 185: 32.39 186:130.48 187: 17.61 188: 25.30 189: 55.96 190: 49.33 191: 24.21 192: 60.68 193:178.90 194: 70.97 195:440.81 196:597.46 197:182.46 198: 44.33 199: 77.64 200: 81.70 201:646.68 202:294.71 203: 73.07 204:296.93 205: 7.90 206: 73.48 207: 59.54 208: 90.05 209: 13.97 210: 72.17 211:119.94 212: 29.05 213:111.00 214: 69.80 215: 19.64 216: 20.33 217: 69.61 218: 59.81 219:298.52 220:418.66 221: 82.29 222: 37.48 223: 22.37 224: 72.38 225: 30.06 226:****** 227: 5.98 228:207.64 229:136.79 230:364.96 231:547.00 232: 20.38 233:103.84 234:153.35 235: 72.66 236:308.10 237:192.44 238:153.61 239:458.66 240:796.18 241:800.78 242:114.71 243: 45.01 244: 21.81 245:****** 246:652.74 247:458.97 248: 54.26 249: 48.76 250:101.73 251:101.28 252: 7.70 253:277.54 254: 64.26 255:579.94 256:625.77 257:475.50 258: 5.99 259:192.34 260: 12.30 261:199.17 262:174.49 263: 21.18 264:237.89 265: 48.83 266:282.01 267:112.11 268:451.28 269: 30.93 270: 2.42 271: 85.96 272: 70.70 273:181.24 274: 6.11 275: 26.40 276: 27.83 277: 70.91 278: 61.61 279:538.91 280:110.17 281: 34.07 282: 69.69 283:322.95 284: 71.81 285: 69.01 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: 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0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 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 inverting freq 1 3.1116595885170160 ................................................... : SETUP : :.................................................: : # frequencies 279 : : # 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 3.11 -3.08012 ( 0.00%) -1.87903 (100.00%) -1.87905 2 15.02 -2.14740 ( 0.81%) -1.41272 ( 99.19%) -1.41866 3 20.25 -1.97054 ( 2.62%) -1.32425 ( 97.38%) -1.34119 4 28.58 -1.76669 ( 9.65%) -1.22221 ( 90.35%) -1.27474 5 30.73 -1.72377 ( 12.49%) -1.20072 ( 87.51%) -1.26605 6 35.02 -1.64658 ( 19.39%) -1.16204 ( 80.61%) -1.25602 7 38.75 -1.58670 ( 26.52%) -1.13203 ( 73.48%) -1.25259 8 46.47 -1.47954 ( 42.72%) -1.07826 ( 57.28%) -1.24969 9 50.39 -1.43174 ( 50.77%) -1.05425 ( 49.23%) -1.24591 10 55.23 -1.37771 ( 59.81%) -1.02709 ( 40.19%) -1.23681 11 57.12 -1.35781 ( 63.01%) -1.01708 ( 36.99%) -1.23179 12 58.86 -1.34020 ( 65.76%) -1.00821 ( 34.24%) -1.22652 13 61.41 -1.31527 ( 69.47%) -0.99566 ( 30.53%) -1.21768 14 68.17 -1.25384 ( 77.56%) -0.96470 ( 22.44%) -1.18895 15 70.92 -1.23067 ( 80.19%) -0.95300 ( 19.81%) -1.17566 16 83.55 -1.13469 ( 88.63%) -0.90446 ( 11.37%) -1.10852 17 93.79 -1.06718 ( 92.53%) -0.87019 ( 7.47%) -1.05246 18 99.55 -1.03251 ( 94.02%) -0.85253 ( 5.98%) -1.02174 19 103.94 -1.00748 ( 94.92%) -0.83977 ( 5.08%) -0.99895 20 107.82 -0.98624 ( 95.58%) -0.82892 ( 4.42%) -0.97929 21 116.82 -0.93984 ( 96.75%) -0.80514 ( 3.25%) -0.93547 22 127.33 -0.89027 ( 97.68%) -0.77963 ( 2.32%) -0.88770 23 139.91 -0.83633 ( 98.40%) -0.75171 ( 1.60%) -0.83497 24 152.91 -0.78582 ( 98.87%) -0.72539 ( 1.13%) -0.78514 25 156.22 -0.77372 ( 98.96%) -0.71906 ( 1.04%) -0.77315 26 159.71 -0.76123 ( 99.05%) -0.71250 ( 0.95%) -0.76077 27 170.07 -0.72589 ( 99.26%) -0.69388 ( 0.74%) -0.72566 28 172.86 -0.71680 ( 99.30%) -0.68907 ( 0.70%) -0.71661 29 175.44 -0.70852 ( 99.34%) -0.68468 ( 0.66%) -0.70836 30 181.73 -0.68891 ( 99.43%) -0.67425 ( 0.57%) -0.68882 31 187.06 -0.67287 ( 99.49%) -0.66569 ( 0.51%) -0.67283 32 195.29 -0.64909 ( 99.57%) -0.65293 ( 0.43%) -0.64910 33 200.19 -0.63545 ( 99.61%) -0.64558 ( 0.39%) -0.63549 34 214.56 -0.59765 ( 99.71%) -0.62505 ( 0.29%) -0.59773 35 226.18 -0.56919 ( 99.76%) -0.60943 ( 0.24%) -0.56928 36 228.53 -0.56364 ( 99.77%) -0.60636 ( 0.23%) -0.56374 37 232.32 -0.55485 ( 99.79%) -0.60150 ( 0.21%) -0.55495 38 246.72 -0.52292 ( 99.83%) -0.58368 ( 0.17%) -0.52302 39 250.76 -0.51437 ( 99.84%) -0.57886 ( 0.16%) -0.51447 40 260.85 -0.49376 ( 99.87%) -0.56718 ( 0.13%) -0.49386 41 264.12 -0.48729 ( 99.87%) -0.56349 ( 0.13%) -0.48739 42 282.06 -0.45352 ( 99.90%) -0.54402 ( 0.10%) -0.45361 43 287.17 -0.44441 ( 99.91%) -0.53870 ( 0.09%) -0.44449 44 297.21 -0.42711 ( 99.92%) -0.52852 ( 0.08%) -0.42719 45 298.86 -0.42435 ( 99.92%) -0.52688 ( 0.08%) -0.42443 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.241E+23 28822.730 177.544 181.236 ROT 0.792E+08 888.752 2.981 39.125 INT 0.191E+31 29711.483 180.525 220.361 TR 0.235E+29 1481.254 4.968 46.040 TOT 31192.7367 185.4935 266.4012 1114.6226 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.497088E-01 0.773831E+00 0.126576E+00 0.647255E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -158.727355472781 Eh :: ::.................................................:: :: total energy -159.374610968715 Eh :: :: zero point energy 0.724122506768 Eh :: :: G(RRHO) w/o ZPVE -0.076867010835 Eh :: :: G(RRHO) contrib. 0.647255495933 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -159.374610968715 Eh | | TOTAL ENTHALPY -158.600779671844 Eh | | TOTAL FREE ENERGY -158.727355472781 Eh | | GRADIENT NORM 0.000595301622 Eh/α | | HOMO-LUMO GAP 0.033276335991 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:59.196 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.088 sec * cpu-time: 0 d, 0 h, 5 min, 36.691 sec * ratio c/w: 7.305 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.110 sec * cpu-time: 0 d, 0 h, 0 min, 0.768 sec * ratio c/w: 6.983 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.735 sec * cpu-time: 0 d, 0 h, 1 min, 43.103 sec * ratio c/w: 6.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.035 sec * cpu-time: 0 d, 0 h, 3 min, 51.387 sec * ratio c/w: 7.456 speedup