----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.372 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 150 : : # electrons 264 : : 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 -142.1045621 -0.142105E+03 0.577E+00 1.30 0.0 T 2 -140.6479247 0.145664E+01 0.554E+00 0.04 1.0 T 3 -143.7443994 -0.309647E+01 0.256E+00 0.34 1.0 T 4 -143.7570642 -0.126648E-01 0.284E+00 0.11 1.0 T 5 -143.6312909 0.125773E+00 0.245E+00 0.04 1.0 T 6 -143.7511583 -0.119867E+00 0.132E+00 0.21 1.0 T 7 -143.5357491 0.215409E+00 0.150E+00 0.12 1.0 T 8 -143.7877989 -0.252050E+00 0.770E-01 0.17 1.0 T 9 -143.7947498 -0.695083E-02 0.158E+00 0.07 1.0 T 10 -143.8313055 -0.365557E-01 0.545E-01 0.04 1.0 T 11 -143.8290517 0.225381E-02 0.509E-01 0.03 1.0 T 12 -143.8318965 -0.284484E-02 0.253E-01 0.03 1.0 T 13 -143.8292422 0.265435E-02 0.379E-01 0.06 1.0 T 14 -143.8330931 -0.385093E-02 0.707E-02 0.03 1.0 T 15 -143.8333607 -0.267527E-03 0.102E-01 0.04 1.0 T 16 -143.8335674 -0.206717E-03 0.582E-02 0.03 1.0 T 17 -143.8336570 -0.896607E-04 0.157E-02 0.04 1.0 T 18 -143.8336626 -0.560916E-05 0.126E-02 0.04 1.0 T 19 -143.8336719 -0.920871E-05 0.388E-03 0.04 2.6 T 20 -143.8336726 -0.783189E-06 0.398E-03 0.04 2.5 T 21 -143.8336728 -0.203217E-06 0.273E-03 0.04 3.7 T 22 -143.8336731 -0.305797E-06 0.804E-04 0.04 12.6 T 23 -143.8336732 -0.363729E-07 0.498E-04 0.04 20.3 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6969790 -18.9658 ... ... ... ... 127 2.0000 -0.3706383 -10.0856 128 2.0000 -0.3673399 -9.9958 129 2.0000 -0.3660771 -9.9615 130 2.0000 -0.3655659 -9.9476 131 2.0000 -0.3519004 -9.5757 132 1.0000 -0.3002218 -8.1695 133 0.5252 -0.2875873 -7.8256 (HOMO) 134 0.2121 -0.2862448 -7.7891 (LUMO) 135 0.1831 -0.2860709 -7.7844 136 0.0795 -0.2851652 -7.7597 137 -0.2533120 -6.8930 138 -0.2524447 -6.8694 ... ... ... 256 1.7577647 47.8312 ------------------------------------------------------------- HL-Gap 0.0013425 Eh 0.0365 eV Fermi-level -0.3067763 Eh -8.3478 eV transition dipole moment (au) for excitation: 132 133 X Y Z -0.0692 -0.1352 0.1833 total (au/Debye): 0.238 0.605 dE (eV) : 0.344 oscillator strength : 0.67520E-03 SCC (total) 0 d, 0 h, 0 min, 0.411 sec SCC setup ... 0 min, 0.003 sec ( 0.844%) Dispersion ... 0 min, 0.003 sec ( 0.769%) classical contributions ... 0 min, 0.000 sec ( 0.088%) integral evaluation ... 0 min, 0.012 sec ( 2.796%) iterations ... 0 min, 0.282 sec ( 68.555%) molecular gradient ... 0 min, 0.049 sec ( 11.883%) printout ... 0 min, 0.062 sec ( 15.054%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.884551671115 Eh :: :: total w/o Gsasa/hb -141.844147370302 Eh :: :: gradient norm 0.081236639970 Eh/a0 :: :: HOMO-LUMO gap 0.036531477634 eV :: ::.................................................:: :: SCC energy -143.833673178759 Eh :: :: -> isotropic ES 0.174152730995 Eh :: :: -> anisotropic ES 0.019239727645 Eh :: :: -> anisotropic XC 0.105175367565 Eh :: :: -> dispersion -0.147840321222 Eh :: :: -> Gsolv -0.079492282919 Eh :: :: -> Gelec -0.039087982105 Eh :: :: -> Gsasa -0.044928180685 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.938674658045 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : 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 9.9578261602611441E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010079 0.010140 0.010174 0.010298 0.010456 0.010538 0.010574 0.010668 0.010916 0.010985 0.011073 Highest eigenvalues 2.064162 2.064700 2.064764 2.126098 2.127342 2.128561 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.8336732 -0.143834E+03 0.408E-05 0.04 0.0 T 2 -143.8336732 0.892788E-08 0.405E-04 0.04 24.9 T 3 -143.8336732 -0.757487E-08 0.961E-05 0.04 105.1 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.049 sec * total energy : -141.8845517 Eh change -0.2547608E-08 Eh gradient norm : 0.0812348 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3741844 α lambda -0.1837258E-01 maximum displ.: 0.1405016 α in ANC's #65, #42, #20, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.9174793 -0.143917E+03 0.821E-01 0.01 0.0 T 2 -143.7772593 0.140220E+00 0.335E+00 0.78 1.0 T 3 -143.8717481 -0.944888E-01 0.152E+00 0.23 1.0 T 4 -143.9167377 -0.449896E-01 0.527E-01 0.06 1.0 T 5 -143.9333116 -0.165738E-01 0.186E-01 0.01 1.0 T 6 -143.9214341 0.118774E-01 0.394E-01 0.03 1.0 T 7 -143.9336740 -0.122399E-01 0.305E-01 0.05 1.0 T 8 -143.9366624 -0.298840E-02 0.646E-02 0.02 1.0 T 9 -143.9369553 -0.292834E-03 0.590E-02 0.02 1.0 T 10 -143.9369175 0.377700E-04 0.863E-02 0.03 1.0 T 11 -143.9371210 -0.203544E-03 0.540E-03 0.03 1.9 T 12 -143.9371214 -0.330047E-06 0.596E-03 0.03 1.7 T 13 -143.9371224 -0.105292E-05 0.407E-03 0.03 2.5 T 14 -143.9371234 -0.999328E-06 0.247E-03 0.03 4.1 T 15 -143.9371234 -0.109549E-08 0.203E-03 0.03 5.0 T 16 -143.9371236 -0.189835E-06 0.883E-04 0.03 11.4 T 17 -143.9371235 0.106018E-06 0.183E-03 0.03 5.5 T 18 -143.9371236 -0.114325E-06 0.793E-04 0.03 12.7 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.049 sec * total energy : -141.8970773 Eh change -0.1252560E-01 Eh gradient norm : 0.0304330 Eh/α predicted -0.1047413E-01 ( -16.38%) displ. norm : 0.4074793 α lambda -0.5991108E-02 maximum displ.: 0.1817607 α in ANC's #65, #21, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.9767453 -0.143977E+03 0.671E-01 0.01 0.0 T 2 -143.8433917 0.133354E+00 0.306E+00 0.70 1.0 T 3 -143.9240454 -0.806537E-01 0.151E+00 0.20 1.0 T 4 -143.9772049 -0.531595E-01 0.549E-01 0.00 1.0 T 5 -143.9875384 -0.103334E-01 0.368E-01 0.01 1.0 T 6 -143.9870130 0.525387E-03 0.167E-01 0.05 1.0 T 7 -143.9897405 -0.272749E-02 0.186E-01 0.02 1.0 T 8 -143.9900963 -0.355863E-03 0.219E-01 0.04 1.0 T 9 -143.9908203 -0.723971E-03 0.130E-01 0.02 1.0 T 10 -143.9915517 -0.731417E-03 0.121E-02 0.02 1.0 T 11 -143.9915618 -0.100849E-04 0.188E-02 0.03 1.0 T 12 -143.9915722 -0.104367E-04 0.107E-02 0.03 1.0 T 13 -143.9915735 -0.129860E-05 0.742E-03 0.02 1.4 T 14 -143.9915757 -0.221871E-05 0.190E-03 0.03 5.3 T 15 -143.9915757 -0.809862E-08 0.187E-03 0.02 5.4 T 16 -143.9915757 0.473204E-07 0.236E-03 0.02 4.3 T 17 -143.9915759 -0.173190E-06 0.361E-04 0.03 28.0 T 18 -143.9915759 -0.366552E-08 0.506E-05 0.02 199.6 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.049 sec * total energy : -141.9009421 Eh change -0.3864818E-02 Eh gradient norm : 0.0122659 Eh/α predicted -0.3497512E-02 ( -9.50%) displ. norm : 0.3916502 α lambda -0.2065754E-02 maximum displ.: 0.1618719 α in ANC's #21, #20, #10, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.9900842 -0.143990E+03 0.567E-01 0.00 0.0 T 2 -143.8639625 0.126122E+00 0.286E+00 0.53 1.0 T 3 -143.9503705 -0.864080E-01 0.126E+00 0.11 1.0 T 4 -143.9974385 -0.470680E-01 0.201E-01 0.02 1.0 T 5 -143.9988740 -0.143553E-02 0.927E-02 0.02 1.0 T 6 -143.9984212 0.452867E-03 0.116E-01 0.01 1.0 T 7 -143.9983395 0.816704E-04 0.160E-01 0.02 1.0 T 8 -143.9996962 -0.135672E-02 0.919E-02 0.02 1.0 T 9 -143.9999639 -0.267681E-03 0.295E-02 0.02 1.0 T 10 -143.9999947 -0.308430E-04 0.106E-02 0.02 1.0 T 11 -144.0000067 -0.119828E-04 0.562E-03 0.02 1.8 T 12 -144.0000075 -0.797547E-06 0.308E-03 0.02 3.3 T 13 -144.0000078 -0.313166E-06 0.877E-04 0.02 11.5 T 14 -144.0000078 0.749110E-07 0.137E-03 0.02 7.4 T 15 -144.0000078 -0.796043E-07 0.281E-04 0.02 35.9 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.049 sec * total energy : -141.9024844 Eh change -0.1542326E-02 Eh gradient norm : 0.0096474 Eh/α predicted -0.1191329E-02 ( -22.76%) displ. norm : 0.5076080 α lambda -0.1709833E-02 maximum displ.: 0.2154409 α in ANC's #21, #10, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.9909661 -0.143991E+03 0.466E-01 0.01 0.0 T 2 -143.8706257 0.120340E+00 0.265E+00 0.41 1.0 T 3 -143.9732266 -0.102601E+00 0.780E-01 0.03 1.0 T 4 -143.9952951 -0.220686E-01 0.224E-01 0.02 1.0 T 5 -143.9926918 0.260328E-02 0.325E-01 0.00 1.0 T 6 -143.9936545 -0.962673E-03 0.251E-01 0.01 1.0 T 7 -143.9950569 -0.140234E-02 0.256E-01 0.04 1.0 T 8 -143.9974397 -0.238280E-02 0.270E-02 0.02 1.0 T 9 -143.9974678 -0.281407E-04 0.259E-02 0.02 1.0 T 10 -143.9974882 -0.203640E-04 0.676E-03 0.02 1.5 T 11 -143.9974873 0.869943E-06 0.685E-03 0.02 1.5 T 12 -143.9974886 -0.135285E-05 0.489E-03 0.02 2.1 T 13 -143.9974893 -0.619802E-06 0.109E-03 0.02 9.3 T 14 -143.9974893 -0.752071E-07 0.365E-04 0.02 27.7 T 15 -143.9974893 -0.253408E-08 0.235E-04 0.02 43.0 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.049 sec * total energy : -141.9036344 Eh change -0.1150030E-02 Eh gradient norm : 0.0080638 Eh/α predicted -0.1075203E-02 ( -6.51%) displ. norm : 0.4952372 α lambda -0.1252754E-02 maximum displ.: 0.2276780 α in ANC's #10, #21, #3, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.9876794 -0.143988E+03 0.341E-01 0.01 0.0 T 2 -143.8814286 0.106251E+00 0.230E+00 0.25 1.0 T 3 -143.9670259 -0.855973E-01 0.410E-01 0.08 1.0 T 4 -143.9866407 -0.196148E-01 0.308E-01 0.01 1.0 T 5 -143.9861222 0.518509E-03 0.184E-01 0.02 1.0 T 6 -143.9903739 -0.425167E-02 0.176E-01 0.01 1.0 T 7 -143.9911489 -0.775028E-03 0.102E-01 0.02 1.0 T 8 -143.9914249 -0.276011E-03 0.254E-02 0.01 1.0 T 9 -143.9914537 -0.287362E-04 0.345E-02 0.02 1.0 T 10 -143.9914793 -0.256390E-04 0.213E-02 0.01 1.0 T 11 -143.9914972 -0.179150E-04 0.278E-03 0.02 3.6 T 12 -143.9914972 0.101259E-07 0.339E-03 0.02 3.0 T 13 -143.9914976 -0.372909E-06 0.422E-04 0.02 23.9 T 14 -143.9914976 0.230838E-08 0.297E-04 0.02 34.0 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.049 sec * total energy : -141.9043924 Eh change -0.7579335E-03 Eh gradient norm : 0.0096648 Eh/α predicted -0.7800016E-03 ( 2.91%) displ. norm : 0.4149334 α lambda -0.9248978E-03 maximum displ.: 0.2098117 α in ANC's #10, #11, #3, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.9900068 -0.143990E+03 0.128E-01 0.02 0.0 T 2 -143.9646240 0.253828E-01 0.992E-01 0.03 1.0 T 3 -143.9824143 -0.177903E-01 0.277E-01 0.01 1.0 T 4 -143.9902052 -0.779089E-02 0.786E-02 0.02 1.0 T 5 -143.9885203 0.168488E-02 0.120E-01 0.01 1.0 T 6 -143.9890561 -0.535827E-03 0.114E-01 0.01 1.0 T 7 -143.9905063 -0.145018E-02 0.430E-02 0.02 1.0 T 8 -143.9905678 -0.614995E-04 0.462E-02 0.02 1.0 T 9 -143.9906366 -0.688643E-04 0.725E-03 0.01 1.4 T 10 -143.9906350 0.164762E-05 0.129E-02 0.01 1.0 T 11 -143.9906408 -0.577713E-05 0.148E-03 0.01 6.8 T 12 -143.9906408 -0.464904E-07 0.161E-03 0.01 6.3 T 13 -143.9906409 -0.736291E-07 0.592E-04 0.01 17.1 T 14 -143.9906409 -0.234203E-07 0.150E-04 0.01 67.1 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.049 sec * total energy : -141.9051546 Eh change -0.7622253E-03 Eh gradient norm : 0.0075385 Eh/α predicted -0.5420686E-03 ( -28.88%) displ. norm : 0.5224812 α lambda -0.1101308E-02 maximum displ.: 0.2738377 α in ANC's #10, #11, #3, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.9923021 -0.143992E+03 0.188E-01 0.03 0.0 T 2 -143.9686994 0.236027E-01 0.836E-01 0.01 1.0 T 3 -143.9899515 -0.212521E-01 0.344E-01 0.01 1.0 T 4 -143.9876611 0.229040E-02 0.300E-01 0.00 1.0 T 5 -143.9833374 0.432372E-02 0.555E-01 0.05 1.0 T 6 -143.9929027 -0.956534E-02 0.884E-02 0.02 1.0 T 7 -143.9899013 0.300143E-02 0.160E-01 0.01 1.0 T 8 -143.9936599 -0.375864E-02 0.179E-02 0.02 1.0 T 9 -143.9936525 0.741845E-05 0.389E-02 0.01 1.0 T 10 -143.9936878 -0.352954E-04 0.181E-02 0.01 1.0 T 11 -143.9936935 -0.568608E-05 0.115E-02 0.01 1.0 T 12 -143.9936970 -0.355162E-05 0.367E-03 0.01 2.8 T 13 -143.9936974 -0.357360E-06 0.232E-03 0.01 4.4 T 14 -143.9936976 -0.199466E-06 0.237E-04 0.01 42.7 T 15 -143.9936976 -0.286815E-08 0.209E-04 0.01 48.3 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.049 sec * total energy : -141.9060467 Eh change -0.8921107E-03 Eh gradient norm : 0.0062029 Eh/α predicted -0.7009753E-03 ( -21.43%) displ. norm : 0.5944887 α lambda -0.9464363E-03 maximum displ.: 0.3172115 α in ANC's #10, #11, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.9957845 -0.143996E+03 0.109E-01 0.02 0.0 T 2 -143.9798645 0.159200E-01 0.469E-01 0.01 1.0 T 3 -143.9945950 -0.147305E-01 0.224E-01 0.01 1.0 T 4 -143.9915499 0.304511E-02 0.188E-01 0.05 1.0 T 5 -143.9947871 -0.323727E-02 0.114E-01 0.00 1.0 T 6 -143.9959125 -0.112540E-02 0.676E-02 0.01 1.0 T 7 -143.9956611 0.251487E-03 0.593E-02 0.02 1.0 T 8 -143.9961446 -0.483580E-03 0.190E-02 0.01 1.0 T 9 -143.9961811 -0.365030E-04 0.426E-03 0.01 2.4 T 10 -143.9961830 -0.183756E-05 0.130E-03 0.01 7.8 T 11 -143.9961831 -0.889114E-07 0.101E-03 0.01 10.0 T 12 -143.9961831 0.219342E-08 0.586E-04 0.01 17.2 T 13 -143.9961831 -0.156365E-07 0.379E-04 0.01 26.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.049 sec * total energy : -141.9068506 Eh change -0.8038495E-03 Eh gradient norm : 0.0066552 Eh/α predicted -0.6404653E-03 ( -20.33%) displ. norm : 0.6261679 α lambda -0.9194575E-03 maximum displ.: 0.3362378 α in ANC's #10, #11, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.9975317 -0.143998E+03 0.166E-01 0.02 0.0 T 2 -143.9572013 0.403304E-01 0.123E+00 0.07 1.0 T 3 -143.9892307 -0.320294E-01 0.317E-01 0.01 1.0 T 4 -143.9907637 -0.153302E-02 0.225E-01 0.05 1.0 T 5 -143.9972435 -0.647979E-02 0.974E-02 0.00 1.0 T 6 -143.9903210 0.692256E-02 0.238E-01 0.02 1.0 T 7 -143.9980971 -0.777613E-02 0.538E-02 0.01 1.0 T 8 -143.9981771 -0.799981E-04 0.553E-02 0.02 1.0 T 9 -143.9983068 -0.129669E-03 0.486E-03 0.02 2.1 T 10 -143.9983078 -0.104502E-05 0.597E-03 0.01 1.7 T 11 -143.9983091 -0.123454E-05 0.188E-03 0.01 5.4 T 12 -143.9983091 -0.740858E-07 0.154E-03 0.01 6.6 T 13 -143.9983092 -0.332624E-07 0.111E-03 0.01 9.1 T 14 -143.9983092 -0.648349E-07 0.236E-04 0.01 42.8 T 15 -143.9983092 0.455100E-08 0.329E-04 0.01 30.7 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.049 sec * total energy : -141.9076680 Eh change -0.8174726E-03 Eh gradient norm : 0.0060814 Eh/α predicted -0.6399819E-03 ( -21.71%) displ. norm : 0.6999774 α lambda -0.1025891E-02 maximum displ.: 0.3717768 α in ANC's #10, #11, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.9971018 -0.143997E+03 0.257E-01 0.02 0.0 T 2 -143.9061308 0.909710E-01 0.184E+00 0.16 1.0 T 3 -143.9873481 -0.812172E-01 0.386E-01 0.02 1.0 T 4 -143.9892546 -0.190652E-02 0.261E-01 0.05 1.0 T 5 -143.9967683 -0.751367E-02 0.131E-01 0.01 1.0 T 6 -143.9907013 0.606700E-02 0.234E-01 0.02 1.0 T 7 -143.9986519 -0.795060E-02 0.715E-02 0.02 1.0 T 8 -143.9987930 -0.141171E-03 0.764E-02 0.02 1.0 T 9 -143.9990715 -0.278496E-03 0.758E-03 0.02 1.3 T 10 -143.9990745 -0.294292E-05 0.504E-03 0.02 2.0 T 11 -143.9990750 -0.475753E-06 0.264E-03 0.02 3.8 T 12 -143.9990745 0.474868E-06 0.380E-03 0.02 2.7 T 13 -143.9990751 -0.595222E-06 0.127E-03 0.02 8.0 T 14 -143.9990753 -0.203664E-06 0.272E-04 0.02 37.1 T 15 -143.9990753 -0.137260E-08 0.208E-04 0.02 48.7 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.049 sec * total energy : -141.9085448 Eh change -0.8767810E-03 Eh gradient norm : 0.0050702 Eh/α predicted -0.7642732E-03 ( -12.83%) displ. norm : 0.6898852 α lambda -0.9014872E-03 maximum displ.: 0.3612598 α in ANC's #10, #11, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.9961965 -0.143996E+03 0.276E-01 0.03 0.0 T 2 -143.9021042 0.940923E-01 0.181E+00 0.15 1.0 T 3 -143.9848279 -0.827237E-01 0.449E-01 0.02 1.0 T 4 -143.9852676 -0.439729E-03 0.302E-01 0.07 1.0 T 5 -143.9955611 -0.102935E-01 0.143E-01 0.02 1.0 T 6 -143.9884388 0.712225E-02 0.253E-01 0.03 1.0 T 7 -143.9981027 -0.966384E-02 0.482E-02 0.02 1.0 T 8 -143.9982292 -0.126470E-03 0.581E-02 0.02 1.0 T 9 -143.9984222 -0.193084E-03 0.968E-03 0.02 1.0 T 10 -143.9984265 -0.424808E-05 0.722E-03 0.02 1.4 T 11 -143.9984281 -0.165756E-05 0.542E-03 0.02 1.9 T 12 -143.9984288 -0.666885E-06 0.298E-03 0.02 3.4 T 13 -143.9984293 -0.533488E-06 0.116E-03 0.02 8.7 T 14 -143.9984295 -0.120540E-06 0.563E-04 0.02 17.9 T 15 -143.9984295 -0.166473E-07 0.213E-04 0.02 47.3 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.049 sec * total energy : -141.9092604 Eh change -0.7155929E-03 Eh gradient norm : 0.0056780 Eh/α predicted -0.6652740E-03 ( -7.03%) displ. norm : 0.5604940 α lambda -0.5828580E-03 maximum displ.: 0.2832532 α in ANC's #10, #3, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.9962711 -0.143996E+03 0.231E-01 0.03 0.0 T 2 -143.9245629 0.717082E-01 0.152E+00 0.10 1.0 T 3 -143.9861747 -0.616118E-01 0.401E-01 0.02 1.0 T 4 -143.9829101 0.326454E-02 0.325E-01 0.08 1.0 T 5 -143.9959479 -0.130378E-01 0.120E-01 0.02 1.0 T 6 -143.9904577 0.549024E-02 0.217E-01 0.03 1.0 T 7 -143.9975386 -0.708091E-02 0.488E-02 0.03 1.0 T 8 -143.9976962 -0.157623E-03 0.345E-02 0.02 1.0 T 9 -143.9977713 -0.751222E-04 0.943E-03 0.02 1.1 T 10 -143.9977747 -0.335053E-05 0.827E-03 0.02 1.2 T 11 -143.9977776 -0.296465E-05 0.398E-03 0.02 2.5 T 12 -143.9977782 -0.599057E-06 0.196E-03 0.02 5.2 T 13 -143.9977784 -0.202779E-06 0.103E-03 0.02 9.8 T 14 -143.9977785 -0.783292E-07 0.369E-04 0.02 27.4 T 15 -143.9977785 -0.213785E-08 0.411E-04 0.02 24.6 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.049 sec * total energy : -141.9096912 Eh change -0.4307649E-03 Eh gradient norm : 0.0064550 Eh/α predicted -0.3829985E-03 ( -11.09%) displ. norm : 0.4097481 α lambda -0.3992208E-03 maximum displ.: 0.1819463 α in ANC's #3, #10, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.9977453 -0.143998E+03 0.175E-01 0.03 0.0 T 2 -143.9579285 0.398167E-01 0.111E+00 0.05 1.0 T 3 -143.9959190 -0.379905E-01 0.274E-01 0.02 1.0 T 4 -143.9905066 0.541247E-02 0.229E-01 0.06 1.0 T 5 -143.9977547 -0.724812E-02 0.803E-02 0.02 1.0 T 6 -143.9943576 0.339705E-02 0.157E-01 0.03 1.0 T 7 -143.9983059 -0.394830E-02 0.372E-02 0.02 1.0 T 8 -143.9983773 -0.713308E-04 0.205E-02 0.02 1.0 T 9 -143.9983951 -0.178159E-04 0.520E-03 0.02 1.9 T 10 -143.9983960 -0.939125E-06 0.434E-03 0.02 2.3 T 11 -143.9983967 -0.687594E-06 0.167E-03 0.02 6.1 T 12 -143.9983969 -0.174016E-06 0.881E-04 0.02 11.5 T 13 -143.9983969 -0.345942E-07 0.428E-04 0.02 23.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.049 sec * total energy : -141.9100049 Eh change -0.3137435E-03 Eh gradient norm : 0.0067298 Eh/α predicted -0.2331252E-03 ( -25.70%) displ. norm : 0.4588432 α lambda -0.4548317E-03 maximum displ.: 0.2088868 α in ANC's #3, #8, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.9970565 -0.143997E+03 0.183E-01 0.03 0.0 T 2 -143.9791746 0.178819E-01 0.777E-01 0.02 1.0 T 3 -143.9966601 -0.174855E-01 0.259E-01 0.03 1.0 T 4 -143.9966751 -0.149800E-04 0.924E-02 0.02 1.0 T 5 -143.9944594 0.221564E-02 0.145E-01 0.03 1.0 T 6 -143.9962401 -0.178065E-02 0.119E-01 0.03 1.0 T 7 -143.9967219 -0.481819E-03 0.873E-02 0.02 1.0 T 8 -143.9975109 -0.789038E-03 0.207E-02 0.02 1.0 T 9 -143.9975412 -0.302859E-04 0.760E-03 0.02 1.3 T 10 -143.9975453 -0.410860E-05 0.319E-03 0.02 3.2 T 11 -143.9975460 -0.638280E-06 0.228E-03 0.02 4.4 T 12 -143.9975462 -0.204292E-06 0.893E-04 0.02 11.3 T 13 -143.9975462 -0.184376E-07 0.897E-04 0.02 11.3 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.049 sec * total energy : -141.9103527 Eh change -0.3477739E-03 Eh gradient norm : 0.0071114 Eh/α predicted -0.2752981E-03 ( -20.84%) displ. norm : 0.4071741 α lambda -0.4415434E-03 maximum displ.: 0.1758095 α in ANC's #8, #3, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.0001732 -0.144000E+03 0.136E-01 0.02 0.0 T 2 -143.9958704 0.430274E-02 0.394E-01 0.01 1.0 T 3 -143.9957657 0.104711E-03 0.195E-01 0.03 1.0 T 4 -143.9985149 -0.274921E-02 0.117E-01 0.02 1.0 T 5 -144.0001930 -0.167804E-02 0.439E-02 0.02 1.0 T 6 -143.9954360 0.475699E-02 0.172E-01 0.05 1.0 T 7 -144.0003169 -0.488097E-02 0.223E-02 0.02 1.0 T 8 -144.0003374 -0.204166E-04 0.903E-03 0.02 1.1 T 9 -144.0003414 -0.405357E-05 0.309E-03 0.02 3.3 T 10 -144.0003416 -0.167362E-06 0.256E-03 0.02 3.9 T 11 -144.0003420 -0.454424E-06 0.145E-03 0.02 7.0 T 12 -144.0003423 -0.247134E-06 0.344E-04 0.02 29.3 T 13 -144.0003423 -0.749873E-08 0.238E-04 0.02 42.5 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.049 sec * total energy : -141.9106412 Eh change -0.2885185E-03 Eh gradient norm : 0.0058432 Eh/α predicted -0.2573737E-03 ( -10.79%) displ. norm : 0.5072619 α lambda -0.5146951E-03 maximum displ.: 0.2332091 α in ANC's #8, #3, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.9955047 -0.143996E+03 0.248E-01 0.03 0.0 T 2 -143.9711736 0.243311E-01 0.647E-01 0.08 1.0 T 3 -143.9807469 -0.957327E-02 0.329E-01 0.06 1.0 T 4 -143.9904431 -0.969620E-02 0.192E-01 0.04 1.0 T 5 -143.9960395 -0.559646E-02 0.469E-02 0.02 1.0 T 6 -143.9954142 0.625365E-03 0.113E-01 0.02 1.0 T 7 -143.9960456 -0.631431E-03 0.491E-02 0.02 1.0 T 8 -143.9961136 -0.680309E-04 0.239E-02 0.02 1.0 T 9 -143.9961739 -0.602403E-04 0.130E-02 0.02 1.0 T 10 -143.9961951 -0.212012E-04 0.425E-03 0.02 2.4 T 11 -143.9961970 -0.189831E-05 0.155E-03 0.02 6.5 T 12 -143.9961972 -0.200070E-06 0.999E-04 0.02 10.1 T 13 -143.9961972 -0.300400E-07 0.542E-04 0.02 18.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.049 sec * total energy : -141.9107597 Eh change -0.1184960E-03 Eh gradient norm : 0.0172586 Eh/α predicted -0.3235662E-03 ( 173.06%) displ. norm : 0.1604803 α lambda -0.5651615E-03 maximum displ.: 0.0736417 α in ANC's #8, #7, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.9981240 -0.143998E+03 0.477E-02 0.02 0.0 T 2 -143.9905494 0.757464E-02 0.222E-01 0.03 1.0 T 3 -143.9977306 -0.718121E-02 0.646E-02 0.02 1.0 T 4 -143.9975863 0.144319E-03 0.662E-02 0.02 1.0 T 5 -143.9980022 -0.415951E-03 0.464E-02 0.02 1.0 T 6 -143.9982332 -0.231004E-03 0.187E-02 0.02 1.0 T 7 -143.9982716 -0.384070E-04 0.814E-03 0.02 1.2 T 8 -143.9982748 -0.315753E-05 0.257E-03 0.02 3.9 T 9 -143.9982752 -0.392334E-06 0.939E-04 0.02 10.8 T 10 -143.9982752 -0.289677E-07 0.415E-04 0.02 24.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9110959 Eh change -0.3362033E-03 Eh gradient norm : 0.0064270 Eh/α predicted -0.2898600E-03 ( -13.78%) displ. norm : 0.2734024 α lambda -0.3097733E-03 maximum displ.: 0.1365548 α in ANC's #8, #3, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.0000421 -0.144000E+03 0.106E-01 0.02 0.0 T 2 -143.9879747 0.120674E-01 0.334E-01 0.03 1.0 T 3 -143.9865856 0.138909E-02 0.301E-01 0.07 1.0 T 4 -143.9995488 -0.129632E-01 0.676E-02 0.02 1.0 T 5 -143.9996741 -0.125354E-03 0.625E-02 0.02 1.0 T 6 -144.0001658 -0.491623E-03 0.329E-02 0.02 1.0 T 7 -144.0001977 -0.319700E-04 0.199E-02 0.02 1.0 T 8 -144.0002481 -0.503665E-04 0.816E-03 0.02 1.2 T 9 -144.0002569 -0.877133E-05 0.245E-03 0.02 4.1 T 10 -144.0002575 -0.667944E-06 0.904E-04 0.02 11.2 T 11 -144.0002576 -0.425267E-07 0.506E-04 0.02 19.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.049 sec * total energy : -141.9113280 Eh change -0.2320572E-03 Eh gradient norm : 0.0047991 Eh/α predicted -0.1664691E-03 ( -28.26%) displ. norm : 0.5081281 α lambda -0.3994313E-03 maximum displ.: 0.2475408 α in ANC's #8, #3, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.9999561 -0.144000E+03 0.220E-01 0.02 0.0 T 2 -143.9856668 0.142892E-01 0.544E-01 0.03 1.0 T 3 -143.9778094 0.785739E-02 0.380E-01 0.10 1.0 T 4 -143.9943273 -0.165179E-01 0.194E-01 0.03 1.0 T 5 -144.0002964 -0.596917E-02 0.321E-02 0.02 1.0 T 6 -144.0001723 0.124113E-03 0.542E-02 0.02 1.0 T 7 -144.0002761 -0.103756E-03 0.204E-02 0.02 1.0 T 8 -144.0003222 -0.460660E-04 0.786E-03 0.02 1.3 T 9 -144.0003290 -0.682210E-05 0.355E-03 0.02 2.8 T 10 -144.0003301 -0.116869E-05 0.122E-03 0.02 8.3 T 11 -144.0003303 -0.109949E-06 0.819E-04 0.02 12.3 T 12 -144.0003303 -0.195053E-07 0.414E-04 0.02 24.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.049 sec * total energy : -141.9116126 Eh change -0.2846015E-03 Eh gradient norm : 0.0074367 Eh/α predicted -0.2512913E-03 ( -11.70%) displ. norm : 0.5088975 α lambda -0.3624188E-03 maximum displ.: 0.2463055 α in ANC's #8, #3, #7, ... * RMSD in coord.: 0.7080546 α energy gain -0.2706090E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9548590083440077E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010082 0.010173 0.010275 0.010358 0.010471 0.010630 0.010732 0.010868 0.010936 0.011172 0.011451 Highest eigenvalues 2.133764 2.142524 2.142778 2.237663 2.238372 2.243736 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.9982552 -0.143998E+03 0.191E-01 0.03 0.0 T 2 -143.9763983 0.218568E-01 0.496E-01 0.02 1.0 T 3 -143.9937622 -0.173638E-01 0.216E-01 0.04 1.0 T 4 -143.9972803 -0.351813E-02 0.126E-01 0.02 1.0 T 5 -143.9976120 -0.331688E-03 0.120E-01 0.03 1.0 T 6 -143.9983378 -0.725779E-03 0.104E-01 0.02 1.0 T 7 -143.9980632 0.274591E-03 0.102E-01 0.03 1.0 T 8 -143.9995542 -0.149106E-02 0.383E-02 0.02 1.0 T 9 -143.9997909 -0.236663E-03 0.841E-03 0.02 1.2 T 10 -143.9998010 -0.100745E-04 0.160E-03 0.02 6.3 T 11 -143.9998011 -0.142355E-06 0.977E-04 0.02 10.3 T 12 -143.9998012 -0.621596E-07 0.471E-04 0.02 21.4 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.049 sec * total energy : -141.9117615 Eh change -0.1488827E-03 Eh gradient norm : 0.0106390 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0836233 α lambda -0.2538620E-03 maximum displ.: 0.0280556 α in ANC's #2, #37, #64, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.0002649 -0.144000E+03 0.505E-02 0.02 0.0 T 2 -143.9882868 0.119781E-01 0.277E-01 0.04 1.0 T 3 -143.9991805 -0.108937E-01 0.956E-02 0.02 1.0 T 4 -144.0004118 -0.123131E-02 0.386E-02 0.02 1.0 T 5 -144.0005656 -0.153857E-03 0.183E-02 0.02 1.0 T 6 -144.0004256 0.140086E-03 0.322E-02 0.02 1.0 T 7 -144.0005942 -0.168656E-03 0.753E-03 0.02 1.3 T 8 -144.0005994 -0.515452E-05 0.241E-03 0.02 4.2 T 9 -144.0006001 -0.758233E-06 0.612E-04 0.02 16.5 T 10 -144.0006002 -0.313588E-07 0.427E-04 0.02 23.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9119177 Eh change -0.1562329E-03 Eh gradient norm : 0.0039233 Eh/α predicted -0.1278189E-03 ( -18.19%) displ. norm : 0.1213735 α lambda -0.1599888E-03 maximum displ.: 0.0497145 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.0010662 -0.144001E+03 0.520E-02 0.02 0.0 T 2 -143.9915990 0.946724E-02 0.248E-01 0.02 1.0 T 3 -143.9980469 -0.644794E-02 0.149E-01 0.04 1.0 T 4 -144.0011291 -0.308217E-02 0.217E-02 0.02 1.0 T 5 -144.0003777 0.751315E-03 0.707E-02 0.02 1.0 T 6 -144.0011469 -0.769190E-03 0.175E-02 0.02 1.0 T 7 -144.0011722 -0.252357E-04 0.677E-03 0.02 1.5 T 8 -144.0011760 -0.380025E-05 0.217E-03 0.02 4.7 T 9 -144.0011766 -0.624135E-06 0.652E-04 0.02 15.5 T 10 -144.0011766 -0.879598E-08 0.354E-04 0.02 28.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9120129 Eh change -0.9523240E-04 Eh gradient norm : 0.0040974 Eh/α predicted -0.8117812E-04 ( -14.76%) displ. norm : 0.1161667 α lambda -0.7376898E-04 maximum displ.: 0.0552540 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.0008605 -0.144001E+03 0.380E-02 0.02 0.0 T 2 -143.9976587 0.320178E-02 0.151E-01 0.02 1.0 T 3 -143.9978982 -0.239512E-03 0.140E-01 0.04 1.0 T 4 -144.0007959 -0.289766E-02 0.265E-02 0.02 1.0 T 5 -144.0007427 0.531642E-04 0.306E-02 0.02 1.0 T 6 -144.0008869 -0.144204E-03 0.860E-03 0.02 1.2 T 7 -144.0008906 -0.365895E-05 0.293E-03 0.02 3.4 T 8 -144.0008911 -0.476807E-06 0.777E-04 0.02 13.0 T 9 -144.0008911 -0.548401E-07 0.386E-04 0.02 26.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -141.9120764 Eh change -0.6343392E-04 Eh gradient norm : 0.0042490 Eh/α predicted -0.3738388E-04 ( -41.07%) displ. norm : 0.2877565 α lambda -0.1662885E-03 maximum displ.: 0.1388130 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.9998174 -0.144000E+03 0.939E-02 0.02 0.0 T 2 -143.9851701 0.146472E-01 0.334E-01 0.02 1.0 T 3 -143.9879896 -0.281950E-02 0.283E-01 0.07 1.0 T 4 -143.9998559 -0.118662E-01 0.419E-02 0.02 1.0 T 5 -143.9989833 0.872530E-03 0.814E-02 0.02 1.0 T 6 -143.9999546 -0.971234E-03 0.338E-02 0.02 1.0 T 7 -144.0000297 -0.751752E-04 0.110E-02 0.02 1.0 T 8 -144.0000483 -0.185436E-04 0.195E-03 0.02 5.2 T 9 -144.0000483 -0.577236E-07 0.119E-03 0.02 8.5 T 10 -144.0000485 -0.134066E-06 0.432E-04 0.02 23.4 T 11 -144.0000485 -0.495717E-08 0.292E-04 0.02 34.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -141.9122022 Eh change -0.1258353E-03 Eh gradient norm : 0.0032497 Eh/α predicted -0.9003562E-04 ( -28.45%) displ. norm : 0.3134866 α lambda -0.1320388E-03 maximum displ.: 0.1566665 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.9992962 -0.143999E+03 0.929E-02 0.02 0.0 T 2 -143.9848404 0.144558E-01 0.334E-01 0.02 1.0 T 3 -143.9880170 -0.317656E-02 0.277E-01 0.07 1.0 T 4 -143.9986928 -0.106759E-01 0.751E-02 0.02 1.0 T 5 -143.9991981 -0.505280E-03 0.463E-02 0.03 1.0 T 6 -143.9994740 -0.275831E-03 0.243E-02 0.02 1.0 T 7 -143.9994924 -0.184902E-04 0.819E-03 0.02 1.2 T 8 -143.9995016 -0.911438E-05 0.190E-03 0.02 5.3 T 9 -143.9995016 -0.497542E-07 0.110E-03 0.02 9.2 T 10 -143.9995016 -0.324357E-07 0.524E-04 0.02 19.3 T 11 -143.9995017 -0.237721E-07 0.312E-04 0.02 32.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -141.9123068 Eh change -0.1045957E-03 Eh gradient norm : 0.0043819 Eh/α predicted -0.7251596E-04 ( -30.67%) displ. norm : 0.3393336 α lambda -0.1470086E-03 maximum displ.: 0.1737735 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.9995774 -0.144000E+03 0.869E-02 0.02 0.0 T 2 -143.9854491 0.141283E-01 0.325E-01 0.02 1.0 T 3 -143.9902373 -0.478821E-02 0.253E-01 0.06 1.0 T 4 -143.9986822 -0.844492E-02 0.851E-02 0.02 1.0 T 5 -143.9994011 -0.718908E-03 0.500E-02 0.03 1.0 T 6 -143.9997421 -0.340948E-03 0.203E-02 0.02 1.0 T 7 -143.9997495 -0.742341E-05 0.795E-03 0.02 1.3 T 8 -143.9997574 -0.786721E-05 0.178E-03 0.02 5.7 T 9 -143.9997575 -0.924980E-07 0.112E-03 0.02 9.0 T 10 -143.9997575 0.245866E-07 0.647E-04 0.02 15.6 T 11 -143.9997575 -0.445696E-07 0.331E-04 0.02 30.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -141.9124318 Eh change -0.1250206E-03 Eh gradient norm : 0.0044488 Eh/α predicted -0.8196921E-04 ( -34.44%) displ. norm : 0.4466356 α lambda -0.2047167E-03 maximum displ.: 0.2325931 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.0001914 -0.144000E+03 0.102E-01 0.02 0.0 T 2 -143.9828374 0.173540E-01 0.366E-01 0.03 1.0 T 3 -143.9900270 -0.718962E-02 0.266E-01 0.06 1.0 T 4 -143.9983007 -0.827367E-02 0.118E-01 0.02 1.0 T 5 -143.9998822 -0.158152E-02 0.624E-02 0.03 1.0 T 6 -144.0004123 -0.530044E-03 0.221E-02 0.02 1.0 T 7 -144.0004100 0.229037E-05 0.110E-02 0.02 1.0 T 8 -144.0004257 -0.157632E-04 0.249E-03 0.02 4.1 T 9 -144.0004262 -0.459419E-06 0.137E-03 0.02 7.4 T 10 -144.0004261 0.120593E-06 0.981E-04 0.02 10.3 T 11 -144.0004262 -0.985661E-07 0.508E-04 0.02 19.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.049 sec * total energy : -141.9126022 Eh change -0.1703731E-03 Eh gradient norm : 0.0035626 Eh/α predicted -0.1227779E-03 ( -27.94%) displ. norm : 0.5205528 α lambda -0.2098165E-03 maximum displ.: 0.2760071 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.0001135 -0.144000E+03 0.112E-01 0.03 0.0 T 2 -143.9812625 0.188511E-01 0.383E-01 0.02 1.0 T 3 -143.9884604 -0.719794E-02 0.282E-01 0.07 1.0 T 4 -143.9987202 -0.102598E-01 0.107E-01 0.02 1.0 T 5 -143.9995457 -0.825506E-03 0.776E-02 0.03 1.0 T 6 -144.0003495 -0.803757E-03 0.316E-02 0.02 1.0 T 7 -144.0003879 -0.384125E-04 0.132E-02 0.02 1.0 T 8 -144.0004120 -0.240964E-04 0.306E-03 0.02 3.3 T 9 -144.0004125 -0.566370E-06 0.136E-03 0.02 7.4 T 10 -144.0004125 0.876923E-08 0.843E-04 0.02 12.0 T 11 -144.0004126 -0.766098E-07 0.403E-04 0.02 25.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -141.9127722 Eh change -0.1699755E-03 Eh gradient norm : 0.0033852 Eh/α predicted -0.1333390E-03 ( -21.55%) displ. norm : 0.4873918 α lambda -0.1701141E-03 maximum displ.: 0.2656089 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.0007612 -0.144001E+03 0.891E-02 0.02 0.0 T 2 -143.9865793 0.141819E-01 0.322E-01 0.02 1.0 T 3 -143.9915431 -0.496381E-02 0.247E-01 0.07 1.0 T 4 -144.0000841 -0.854101E-02 0.784E-02 0.02 1.0 T 5 -143.9995475 0.536647E-03 0.955E-02 0.03 1.0 T 6 -144.0008956 -0.134808E-02 0.250E-02 0.02 1.0 T 7 -144.0009201 -0.245533E-04 0.979E-03 0.02 1.0 T 8 -144.0009314 -0.112693E-04 0.265E-03 0.02 3.8 T 9 -144.0009319 -0.532453E-06 0.110E-03 0.02 9.2 T 10 -144.0009319 0.111759E-07 0.632E-04 0.02 16.0 T 11 -144.0009320 -0.273792E-07 0.388E-04 0.02 26.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.049 sec * total energy : -141.9129027 Eh change -0.1305905E-03 Eh gradient norm : 0.0030235 Eh/α predicted -0.1052626E-03 ( -19.39%) displ. norm : 0.4181903 α lambda -0.1164729E-03 maximum displ.: 0.2328583 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.0005240 -0.144001E+03 0.748E-02 0.03 0.0 T 2 -143.9889753 0.115488E-01 0.284E-01 0.02 1.0 T 3 -143.9929340 -0.395869E-02 0.222E-01 0.07 1.0 T 4 -144.0005271 -0.759317E-02 0.382E-02 0.02 1.0 T 5 -143.9975885 0.293864E-02 0.139E-01 0.02 1.0 T 6 -144.0006083 -0.301978E-02 0.235E-02 0.02 1.0 T 7 -144.0006443 -0.360394E-04 0.753E-03 0.02 1.3 T 8 -144.0006488 -0.447953E-05 0.285E-03 0.02 3.5 T 9 -144.0006498 -0.964677E-06 0.938E-04 0.02 10.8 T 10 -144.0006498 0.268841E-09 0.523E-04 0.02 19.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9129936 Eh change -0.9085300E-04 Eh gradient norm : 0.0025211 Eh/α predicted -0.6842143E-04 ( -24.69%) displ. norm : 0.3602697 α lambda -0.1185449E-03 maximum displ.: 0.2058440 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.0034060 -0.144003E+03 0.478E-02 0.02 0.0 T 2 -144.0033404 0.655894E-04 0.668E-02 0.03 1.0 T 3 -144.0026493 0.691081E-03 0.692E-02 0.02 1.0 T 4 -144.0015441 0.110515E-02 0.108E-01 0.04 1.0 T 5 -144.0033703 -0.182616E-02 0.186E-02 0.02 1.0 T 6 -144.0032265 0.143755E-03 0.345E-02 0.03 1.0 T 7 -144.0034109 -0.184396E-03 0.651E-03 0.02 1.6 T 8 -144.0034140 -0.311877E-05 0.183E-03 0.02 5.5 T 9 -144.0034144 -0.400376E-06 0.774E-04 0.02 13.0 T 10 -144.0034145 -0.307143E-07 0.384E-04 0.02 26.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -141.9130664 Eh change -0.7278639E-04 Eh gradient norm : 0.0043563 Eh/α predicted -0.6698388E-04 ( -7.97%) displ. norm : 0.3377391 α lambda -0.9441048E-04 maximum displ.: 0.1968379 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.0021733 -0.144002E+03 0.523E-02 0.03 0.0 T 2 -143.9981813 0.399195E-02 0.169E-01 0.02 1.0 T 3 -143.9976218 0.559485E-03 0.169E-01 0.06 1.0 T 4 -144.0022009 -0.457903E-02 0.233E-02 0.02 1.0 T 5 -144.0022059 -0.500160E-05 0.143E-02 0.02 1.0 T 6 -144.0021810 0.248658E-04 0.140E-02 0.02 1.0 T 7 -144.0021897 -0.871822E-05 0.119E-02 0.02 1.0 T 8 -144.0022095 -0.197663E-04 0.204E-03 0.02 4.9 T 9 -144.0022101 -0.562085E-06 0.693E-04 0.02 14.6 T 10 -144.0022100 0.131907E-07 0.510E-04 0.02 19.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9131349 Eh change -0.6847878E-04 Eh gradient norm : 0.0023298 Eh/α predicted -0.5259257E-04 ( -23.20%) displ. norm : 0.2270864 α lambda -0.6303299E-04 maximum displ.: 0.1364481 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.0024327 -0.144002E+03 0.276E-02 0.02 0.0 T 2 -144.0024085 0.241472E-04 0.314E-02 0.02 1.0 T 3 -144.0019895 0.419015E-03 0.539E-02 0.03 1.0 T 4 -144.0019540 0.355542E-04 0.556E-02 0.02 1.0 T 5 -144.0021136 -0.159627E-03 0.446E-02 0.03 1.0 T 6 -144.0024294 -0.315793E-03 0.601E-03 0.02 1.7 T 7 -144.0024345 -0.512946E-05 0.159E-03 0.02 6.4 T 8 -144.0024346 -0.391261E-07 0.114E-03 0.02 8.8 T 9 -144.0024347 -0.140499E-06 0.329E-04 0.02 30.7 T 10 -144.0024347 -0.438177E-08 0.202E-04 0.02 49.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9131883 Eh change -0.5345472E-04 Eh gradient norm : 0.0022505 Eh/α predicted -0.3314387E-04 ( -38.00%) displ. norm : 0.2954334 α lambda -0.9671997E-04 maximum displ.: 0.1745610 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.0030155 -0.144003E+03 0.376E-02 0.02 0.0 T 2 -143.9999820 0.303343E-02 0.135E-01 0.04 1.0 T 3 -144.0025268 -0.254478E-02 0.590E-02 0.02 1.0 T 4 -144.0018637 0.663067E-03 0.887E-02 0.02 1.0 T 5 -144.0028574 -0.993662E-03 0.414E-02 0.03 1.0 T 6 -144.0030426 -0.185188E-03 0.702E-03 0.02 1.4 T 7 -144.0030476 -0.500193E-05 0.326E-03 0.02 3.1 T 8 -144.0030481 -0.484507E-06 0.182E-03 0.02 5.6 T 9 -144.0030485 -0.411967E-06 0.595E-04 0.02 17.0 T 10 -144.0030485 -0.207235E-07 0.387E-04 0.02 26.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9132631 Eh change -0.7474499E-04 Eh gradient norm : 0.0025505 Eh/α predicted -0.5258275E-04 ( -29.65%) displ. norm : 0.3129853 α lambda -0.8235830E-04 maximum displ.: 0.1849559 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.0030619 -0.144003E+03 0.380E-02 0.02 0.0 T 2 -144.0019146 0.114733E-02 0.896E-02 0.02 1.0 T 3 -144.0024499 -0.535343E-03 0.655E-02 0.02 1.0 T 4 -144.0014017 0.104821E-02 0.101E-01 0.02 1.0 T 5 -144.0025968 -0.119505E-02 0.573E-02 0.03 1.0 T 6 -144.0030742 -0.477475E-03 0.596E-03 0.02 1.7 T 7 -144.0030766 -0.238124E-05 0.283E-03 0.02 3.6 T 8 -144.0030769 -0.296652E-06 0.198E-03 0.02 5.1 T 9 -144.0030774 -0.483795E-06 0.521E-04 0.02 19.4 T 10 -144.0030774 -0.192468E-07 0.299E-04 0.02 33.8 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9133205 Eh change -0.5743627E-04 Eh gradient norm : 0.0025524 Eh/α predicted -0.4521612E-04 ( -21.28%) displ. norm : 0.2638265 α lambda -0.6471306E-04 maximum displ.: 0.1550563 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.0023624 -0.144002E+03 0.363E-02 0.02 0.0 T 2 -143.9981012 0.426120E-02 0.166E-01 0.02 1.0 T 3 -144.0023350 -0.423383E-02 0.310E-02 0.02 1.0 T 4 -144.0022357 0.993243E-04 0.438E-02 0.02 1.0 T 5 -144.0010370 0.119873E-02 0.903E-02 0.04 1.0 T 6 -144.0024236 -0.138666E-02 0.656E-03 0.02 1.5 T 7 -144.0024281 -0.443110E-05 0.241E-03 0.02 4.2 T 8 -144.0024280 0.938460E-07 0.185E-03 0.02 5.4 T 9 -144.0024283 -0.285420E-06 0.800E-04 0.02 12.6 T 10 -144.0024284 -0.828173E-07 0.310E-04 0.02 32.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -141.9133657 Eh change -0.4518178E-04 Eh gradient norm : 0.0025428 Eh/α predicted -0.3461162E-04 ( -23.39%) displ. norm : 0.2278523 α lambda -0.5837508E-04 maximum displ.: 0.1328578 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.0028192 -0.144003E+03 0.312E-02 0.02 0.0 T 2 -143.9966908 0.612846E-02 0.195E-01 0.02 1.0 T 3 -144.0027458 -0.605505E-02 0.328E-02 0.03 1.0 T 4 -144.0018518 0.894000E-03 0.794E-02 0.01 1.0 T 5 -144.0027077 -0.855835E-03 0.362E-02 0.03 1.0 T 6 -144.0028724 -0.164698E-03 0.565E-03 0.02 1.8 T 7 -144.0028736 -0.123148E-05 0.208E-03 0.02 4.9 T 8 -144.0028733 0.282614E-06 0.186E-03 0.02 5.4 T 9 -144.0028737 -0.341114E-06 0.750E-04 0.02 13.5 T 10 -144.0028737 -0.492712E-07 0.405E-04 0.02 24.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9134119 Eh change -0.4624594E-04 Eh gradient norm : 0.0017250 Eh/α predicted -0.3070725E-04 ( -33.60%) displ. norm : 0.3588275 α lambda -0.5788115E-04 maximum displ.: 0.2121831 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.0023366 -0.144002E+03 0.561E-02 0.03 0.0 T 2 -143.9794833 0.228533E-01 0.374E-01 0.03 1.0 T 3 -144.0024207 -0.229374E-01 0.447E-02 0.02 1.0 T 4 -144.0009431 0.147761E-02 0.100E-01 0.04 1.0 T 5 -144.0021930 -0.124995E-02 0.585E-02 0.02 1.0 T 6 -144.0025962 -0.403180E-03 0.991E-03 0.02 1.0 T 7 -144.0026024 -0.618051E-05 0.423E-03 0.02 2.4 T 8 -144.0026021 0.296473E-06 0.329E-03 0.02 3.1 T 9 -144.0026032 -0.112298E-05 0.921E-04 0.02 11.0 T 10 -144.0026033 -0.499859E-07 0.476E-04 0.02 21.2 T 11 -144.0026033 -0.968603E-08 0.295E-04 0.02 34.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.049 sec * total energy : -141.9134637 Eh change -0.5172882E-04 Eh gradient norm : 0.0019960 Eh/α predicted -0.3059728E-04 ( -40.85%) displ. norm : 0.1219212 α lambda -0.1876670E-04 maximum displ.: 0.0742834 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.0027754 -0.144003E+03 0.190E-02 0.02 0.0 T 2 -143.9993338 0.344165E-02 0.143E-01 0.01 1.0 T 3 -144.0027214 -0.338767E-02 0.250E-02 0.03 1.0 T 4 -144.0026552 0.662227E-04 0.312E-02 0.02 1.0 T 5 -144.0027628 -0.107528E-03 0.173E-02 0.03 1.0 T 6 -144.0028029 -0.401712E-04 0.268E-03 0.02 3.8 T 7 -144.0028029 -0.190745E-07 0.187E-03 0.02 5.4 T 8 -144.0028031 -0.174858E-06 0.112E-03 0.02 9.0 T 9 -144.0028032 -0.109770E-06 0.458E-04 0.02 22.1 T 10 -144.0028032 -0.138469E-07 0.275E-04 0.02 36.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9134871 Eh change -0.2347520E-04 Eh gradient norm : 0.0014759 Eh/α predicted -0.9446957E-05 ( -59.76%) displ. norm : 0.2268602 α lambda -0.3736144E-04 maximum displ.: 0.1332594 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.0024238 -0.144002E+03 0.402E-02 0.03 0.0 T 2 -143.9882233 0.142005E-01 0.290E-01 0.01 1.0 T 3 -144.0023831 -0.141597E-01 0.387E-02 0.03 1.0 T 4 -144.0023987 -0.156287E-04 0.376E-02 0.02 1.0 T 5 -144.0020690 0.329749E-03 0.567E-02 0.03 1.0 T 6 -144.0025624 -0.493452E-03 0.486E-03 0.02 2.1 T 7 -144.0025632 -0.811191E-06 0.320E-03 0.02 3.2 T 8 -144.0025627 0.545013E-06 0.228E-03 0.02 4.4 T 9 -144.0025634 -0.724088E-06 0.493E-04 0.02 20.5 T 10 -144.0025634 -0.634896E-08 0.360E-04 0.02 28.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9135256 Eh change -0.3848977E-04 Eh gradient norm : 0.0016692 Eh/α predicted -0.1911197E-04 ( -50.35%) displ. norm : 0.2015348 α lambda -0.2317471E-04 maximum displ.: 0.1167618 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.0030599 -0.144003E+03 0.253E-02 0.02 0.0 T 2 -144.0008585 0.220134E-02 0.116E-01 0.01 1.0 T 3 -144.0027439 -0.188535E-02 0.481E-02 0.03 1.0 T 4 -144.0026704 0.734773E-04 0.518E-02 0.02 1.0 T 5 -144.0029435 -0.273129E-03 0.315E-02 0.03 1.0 T 6 -144.0030790 -0.135435E-03 0.316E-03 0.02 3.2 T 7 -144.0030788 0.205552E-06 0.280E-03 0.02 3.6 T 8 -144.0030793 -0.511076E-06 0.178E-03 0.02 5.7 T 9 -144.0030796 -0.368943E-06 0.532E-04 0.02 19.0 T 10 -144.0030797 -0.190079E-07 0.262E-04 0.02 38.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9135497 Eh change -0.2413069E-04 Eh gradient norm : 0.0021582 Eh/α predicted -0.1180068E-04 ( -51.10%) displ. norm : 0.1417649 α lambda -0.2237713E-04 maximum displ.: 0.0814504 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.5390133 α energy gain -0.1937179E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9543464943533180E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010117 0.010184 0.010348 0.010524 0.010608 0.010684 0.010773 0.011026 0.011144 0.011435 0.011564 Highest eigenvalues 2.128668 2.143102 2.147817 2.233424 2.240404 2.244185 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -144.0029015 -0.144003E+03 0.166E-02 0.02 0.0 T 2 -144.0026105 0.290959E-03 0.453E-02 0.02 1.0 T 3 -144.0026844 -0.738210E-04 0.386E-02 0.03 1.0 T 4 -144.0027452 -0.608004E-04 0.322E-02 0.02 1.0 T 5 -144.0027789 -0.337360E-04 0.290E-02 0.03 1.0 T 6 -144.0029051 -0.126220E-03 0.284E-03 0.02 3.6 T 7 -144.0029057 -0.543109E-06 0.136E-03 0.02 7.4 T 8 -144.0029055 0.167740E-06 0.123E-03 0.02 8.2 T 9 -144.0029057 -0.191637E-06 0.426E-04 0.02 23.7 T 10 -144.0029057 -0.183091E-07 0.173E-04 0.02 58.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -141.9135684 Eh change -0.1865248E-04 Eh gradient norm : 0.0020233 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0266425 α lambda -0.1117073E-04 maximum displ.: 0.0142138 α in ANC's #4, #6, #19, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -144.0030220 -0.144003E+03 0.838E-03 0.02 0.0 T 2 -144.0024300 0.592034E-03 0.598E-02 0.04 1.0 T 3 -144.0029980 -0.568068E-03 0.157E-02 0.02 1.0 T 4 -144.0030215 -0.234980E-04 0.613E-03 0.02 1.6 T 5 -144.0030194 0.218476E-05 0.704E-03 0.02 1.4 T 6 -144.0030264 -0.708462E-05 0.165E-03 0.02 6.1 T 7 -144.0030266 -0.180486E-06 0.624E-04 0.02 16.2 T 8 -144.0030266 -0.383619E-08 0.193E-04 0.02 52.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -141.9135803 Eh change -0.1193177E-04 Eh gradient norm : 0.0010916 Eh/α predicted -0.7009775E-05 ( -41.25%) displ. norm : 0.1322379 α lambda -0.3149434E-04 maximum displ.: 0.0713768 α in ANC's #4, #6, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -144.0029598 -0.144003E+03 0.407E-02 0.02 0.0 T 2 -143.9920158 0.109440E-01 0.259E-01 0.08 1.0 T 3 -144.0024802 -0.104644E-01 0.699E-02 0.02 1.0 T 4 -144.0027693 -0.289061E-03 0.463E-02 0.02 1.0 T 5 -144.0030237 -0.254458E-03 0.223E-02 0.03 1.0 T 6 -144.0030756 -0.518223E-04 0.112E-02 0.02 1.0 T 7 -144.0030845 -0.895799E-05 0.523E-03 0.02 1.9 T 8 -144.0030880 -0.348658E-05 0.860E-04 0.02 11.7 T 9 -144.0030880 -0.160099E-07 0.508E-04 0.02 19.9 T 10 -144.0030880 -0.252098E-08 0.299E-04 0.02 33.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136018 Eh change -0.2149388E-04 Eh gradient norm : 0.0020915 Eh/α predicted -0.1586978E-04 ( -26.17%) displ. norm : 0.0210287 α lambda -0.6770787E-05 maximum displ.: 0.0129474 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -144.0030430 -0.144003E+03 0.413E-03 0.02 0.0 T 2 -144.0030031 0.399334E-04 0.166E-02 0.02 1.0 T 3 -144.0030178 -0.146530E-04 0.127E-02 0.03 1.0 T 4 -144.0030406 -0.228460E-04 0.436E-03 0.02 2.3 T 5 -144.0030395 0.109314E-05 0.524E-03 0.02 1.9 T 6 -144.0030434 -0.391281E-05 0.106E-03 0.02 9.6 T 7 -144.0030435 -0.255170E-07 0.363E-04 0.02 27.8 T 8 -144.0030435 -0.547715E-09 0.133E-04 0.02 76.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136077 Eh change -0.5924058E-05 Eh gradient norm : 0.0014413 Eh/α predicted -0.3387470E-05 ( -42.82%) displ. norm : 0.1152087 α lambda -0.1907457E-04 maximum displ.: 0.0664837 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -144.0028304 -0.144003E+03 0.187E-02 0.02 0.0 T 2 -144.0025807 0.249712E-03 0.463E-02 0.03 1.0 T 3 -144.0023094 0.271317E-03 0.568E-02 0.01 1.0 T 4 -144.0027494 -0.439995E-03 0.244E-02 0.03 1.0 T 5 -144.0027451 0.428831E-05 0.245E-02 0.02 1.0 T 6 -144.0028321 -0.869988E-04 0.623E-03 0.02 1.6 T 7 -144.0028351 -0.299104E-05 0.180E-03 0.02 5.6 T 8 -144.0028352 -0.958441E-07 0.599E-04 0.02 16.9 T 9 -144.0028352 -0.170349E-07 0.338E-04 0.02 29.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136210 Eh change -0.1326796E-04 Eh gradient norm : 0.0019553 Eh/α predicted -0.9634864E-05 ( -27.38%) displ. norm : 0.0560398 α lambda -0.6885492E-05 maximum displ.: 0.0330218 α in ANC's #4, #10, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -144.0029091 -0.144003E+03 0.108E-02 0.02 0.0 T 2 -144.0027155 0.193593E-03 0.386E-02 0.02 1.0 T 3 -144.0026750 0.404856E-04 0.380E-02 0.03 1.0 T 4 -144.0029000 -0.224967E-03 0.892E-03 0.02 1.1 T 5 -144.0028793 0.207056E-04 0.147E-02 0.02 1.0 T 6 -144.0029108 -0.315040E-04 0.276E-03 0.02 3.7 T 7 -144.0029113 -0.510114E-06 0.139E-03 0.02 7.3 T 8 -144.0029113 -0.220984E-07 0.351E-04 0.02 28.8 T 9 -144.0029113 -0.147091E-07 0.145E-04 0.02 69.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136284 Eh change -0.7335275E-05 Eh gradient norm : 0.0013497 Eh/α predicted -0.3455155E-05 ( -52.90%) displ. norm : 0.1010221 α lambda -0.1098915E-04 maximum displ.: 0.0577777 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -144.0030903 -0.144003E+03 0.145E-02 0.02 0.0 T 2 -144.0023871 0.703140E-03 0.665E-02 0.04 1.0 T 3 -144.0029996 -0.612496E-03 0.261E-02 0.02 1.0 T 4 -144.0029818 0.177752E-04 0.279E-02 0.03 1.0 T 5 -144.0030787 -0.968793E-04 0.139E-02 0.02 1.0 T 6 -144.0030969 -0.181825E-04 0.336E-03 0.02 3.0 T 7 -144.0030980 -0.109653E-05 0.116E-03 0.02 8.7 T 8 -144.0030980 -0.329862E-08 0.397E-04 0.02 25.5 T 9 -144.0030980 -0.113575E-07 0.161E-04 0.02 62.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136400 Eh change -0.1163988E-04 Eh gradient norm : 0.0007441 Eh/α predicted -0.5521086E-05 ( -52.57%) displ. norm : 0.1363056 α lambda -0.8867667E-05 maximum displ.: 0.0764758 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -144.0030652 -0.144003E+03 0.165E-02 0.02 0.0 T 2 -144.0028246 0.240602E-03 0.414E-02 0.03 1.0 T 3 -144.0028274 -0.286691E-05 0.386E-02 0.02 1.0 T 4 -144.0028943 -0.668621E-04 0.342E-02 0.03 1.0 T 5 -144.0029902 -0.958547E-04 0.245E-02 0.02 1.0 T 6 -144.0030674 -0.772529E-04 0.371E-03 0.02 2.7 T 7 -144.0030687 -0.130321E-05 0.128E-03 0.02 7.9 T 8 -144.0030687 0.405988E-07 0.648E-04 0.02 15.6 T 9 -144.0030687 -0.518851E-07 0.193E-04 0.02 52.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136503 Eh change -0.1030484E-04 Eh gradient norm : 0.0011196 Eh/α predicted -0.4472483E-05 ( -56.60%) displ. norm : 0.1857678 α lambda -0.1003366E-04 maximum displ.: 0.1023448 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -144.0029332 -0.144003E+03 0.214E-02 0.02 0.0 T 2 -144.0027415 0.191683E-03 0.386E-02 0.03 1.0 T 3 -144.0025697 0.171786E-03 0.491E-02 0.02 1.0 T 4 -144.0027107 -0.141008E-03 0.396E-02 0.03 1.0 T 5 -144.0025716 0.139106E-03 0.485E-02 0.02 1.0 T 6 -144.0029348 -0.363231E-03 0.456E-03 0.02 2.2 T 7 -144.0029370 -0.212317E-05 0.151E-03 0.02 6.7 T 8 -144.0029368 0.121375E-06 0.109E-03 0.02 9.3 T 9 -144.0029370 -0.158173E-06 0.304E-04 0.02 33.2 T 10 -144.0029370 -0.456242E-08 0.209E-04 0.02 48.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136607 Eh change -0.1044237E-04 Eh gradient norm : 0.0009111 Eh/α predicted -0.5095212E-05 ( -51.21%) displ. norm : 0.1426274 α lambda -0.5964245E-05 maximum displ.: 0.0764244 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -144.0029767 -0.144003E+03 0.158E-02 0.02 0.0 T 2 -144.0029466 0.301555E-04 0.178E-02 0.02 1.0 T 3 -144.0027165 0.230122E-03 0.417E-02 0.02 1.0 T 4 -144.0029620 -0.245530E-03 0.155E-02 0.02 1.0 T 5 -144.0026695 0.292453E-03 0.421E-02 0.03 1.0 T 6 -144.0029764 -0.306908E-03 0.339E-03 0.02 3.0 T 7 -144.0029779 -0.142208E-05 0.109E-03 0.02 9.3 T 8 -144.0029778 0.535511E-07 0.709E-04 0.02 14.3 T 9 -144.0029779 -0.662838E-07 0.265E-04 0.02 38.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136664 Eh change -0.5707181E-05 Eh gradient norm : 0.0004274 Eh/α predicted -0.3013656E-05 ( -47.20%) displ. norm : 0.0670464 α lambda -0.2731203E-05 maximum displ.: 0.0316573 α in ANC's #4, #3, #10, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -144.0030969 -0.144003E+03 0.793E-03 0.02 0.0 T 2 -144.0030940 0.296857E-05 0.852E-03 0.02 1.2 T 3 -144.0030453 0.486679E-04 0.182E-02 0.02 1.0 T 4 -144.0030625 -0.172333E-04 0.147E-02 0.03 1.0 T 5 -144.0030169 0.456570E-04 0.224E-02 0.02 1.0 T 6 -144.0030971 -0.802210E-04 0.176E-03 0.02 5.7 T 7 -144.0030972 -0.883719E-07 0.741E-04 0.02 13.6 T 8 -144.0030972 -0.181963E-07 0.196E-04 0.02 51.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.049 sec * total energy : -141.9136695 Eh change -0.3046090E-05 Eh gradient norm : 0.0002362 Eh/α predicted -0.1369929E-05 ( -55.03%) displ. norm : 0.0589965 α lambda -0.2749766E-05 maximum displ.: 0.0280787 α in ANC's #3, #12, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 53 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0291178 Eh -18.2717 kcal/mol total RMSD : 1.0382997 a0 0.5494 Å total power (kW/mol): -1.4424308 (step) -6.6899 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.427 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.558 sec ( 4.883%) ANC generation ... 0 min, 0.029 sec ( 0.254%) coordinate transformation ... 0 min, 0.004 sec ( 0.031%) single point calculation ... 0 min, 10.702 sec ( 93.655%) optimization log ... 0 min, 0.027 sec ( 0.237%) hessian update ... 0 min, 0.005 sec ( 0.043%) rational function ... 0 min, 0.020 sec ( 0.178%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -2.54745163005468 3.02954383099791 3.84688179804211 Mo -3.89552662029012 3.57603006852861 5.12812997888042 N -4.41932150195069 2.04409696137283 6.19621410341198 C -3.51359819488878 1.34502821800365 7.08604563173427 C -2.08485237606638 1.74164013295234 6.71834863336834 N -2.07311207037147 3.17248488942261 6.38580408780864 C -0.90931273357154 3.51771738164478 5.56544405544722 C -1.13060783349322 2.98911756243135 4.14526843399658 C -2.11160704505120 3.97811679789829 7.61348752047806 C -2.77044426125823 5.31472013952565 7.29322562130651 N -3.88265869653716 5.04865283883617 6.40362196073315 H -0.56386273815130 3.60331611829969 3.42815262662857 H -0.74980698890445 1.96016003626514 4.04891422330297 H -0.83120239527827 4.60850469534788 5.53452198985620 H 0.01588987760297 3.11032013176544 5.99465294533961 H -3.12035270997307 5.79129178596326 8.22012071421320 H -2.04469337971089 6.00160240048952 6.82756320456057 H -2.73018837218479 3.45833154191481 8.34839635877555 H -1.10606805001931 4.11482200526602 8.03002770440624 H -3.62643444082628 0.25594646917846 6.98155598268479 H -3.74081460883703 1.59463656725054 8.13532287173503 H -1.78490442217793 1.17757857739086 5.83164372178961 H -1.38589770717178 1.51939020520273 7.53448858493527 C -2.83855597054069 2.60058760394900 2.49566996417898 C -2.98485769832092 1.08010200667094 2.32241853972337 C -4.19028244345320 0.52631138750729 3.07867974081676 C -5.51761605725352 0.94087026716193 2.50293292053098 N -5.52063837137909 1.83601868011619 1.51998039682140 C -6.69560762908825 2.21577575069604 1.03153015821456 N -7.88435329536578 1.81690922817534 1.39922034312955 C -7.92772411886290 0.89033146778837 2.39056291067323 C -9.17462352136804 0.40474106393755 2.81378780175833 C -9.24570977942853 -0.53660588725565 3.81493363122740 C -8.07988565787740 -1.02993674667865 4.40324781675235 C -6.84416267403425 -0.58089971980988 3.99986090784476 C -6.73496368542731 0.39534050870116 2.98940763159272 C -4.66760442775769 6.22859459778055 6.13523433058318 C -3.97324278118291 7.15801765582137 5.11742531948132 C -3.69848048250320 6.40198742533400 3.82224606849722 C -4.86968115146204 6.38874278766268 2.88874956197453 N -6.05674512721699 6.75452053858857 3.39797851506032 C -7.12770020743338 6.56113823043757 2.64642929234121 N -7.18386686809995 6.04572322675648 1.44162233525661 C -5.99088294091832 5.76334787696845 0.84839441308885 C -5.97813748066784 5.31273155556247 -0.47716683894627 C -4.78183170866192 5.00294280173719 -1.09319842066066 C -3.58047821839060 5.13222960378447 -0.40223942586533 C -3.56250339665299 5.58222295257012 0.90058534886966 C -4.76198747920267 5.91720375686036 1.55455495116297 C -5.79547575366893 1.62217750707073 6.33869060397820 C -6.63992661091659 2.64549673255174 7.10855765258129 C -8.12795538931966 2.29995079238546 7.05620939966787 C -8.80591338032284 2.63747765543112 5.75423876952035 N -8.07791971123666 3.14399942871258 4.76900475506576 C -8.70946900907236 3.56650941221723 3.66829331200720 N -9.99217830625735 3.55986532485304 3.44989549387020 C -10.77031932280271 2.98010045204388 4.40009951769596 C -12.15612203277576 2.88791679369744 4.18842656069943 C -12.95879848582387 2.29667640348188 5.13298107597935 C -12.40832920933694 1.78653690067553 6.31380927888050 C -11.05979961575241 1.87230227259027 6.55295209526349 C -10.20744644690384 2.47209552389099 5.60474642363133 H -2.04497763325483 2.95054592325872 1.81838307549257 H -3.78651799805752 3.04497017720265 2.18254898907389 H -2.08153285564373 0.57372367422788 2.66937312219053 H -3.10618458871267 0.88031748974498 1.25725751292094 H -4.14183221157352 -0.56590384416720 3.08842619678329 H -4.14600998081741 0.88288087740750 4.11763964502635 H -6.65552590574129 2.94854509195353 0.23388665571611 H -10.05868549348694 0.79956626166303 2.33745737201367 H -10.20816081889600 -0.90116334732071 4.14143158382856 H -8.15310237877228 -1.77687586458621 5.17940778822176 H -5.95102215203597 -0.97963450364878 4.45484829988348 H -5.63126535037913 5.93227352926258 5.70622647701299 H -4.85480040293756 6.78746325564158 7.06380148543725 H -3.04067278976538 7.53861792413546 5.53747822296629 H -4.63459533065799 8.00080448978592 4.91809164298444 H -2.81423639147235 6.79162185322260 3.31414608120019 H -3.50435485736196 5.31999754702229 4.10672383711528 H -8.07656182081081 6.84360873832059 3.09225565929666 H -6.92258356834009 5.22401354942796 -0.99248455922758 H -4.78000235728310 4.65656988140155 -2.11553748311873 H -2.65346114994836 4.88122423451247 -0.89516302675513 H -2.62106414156994 5.69104845542751 1.41760129379393 H -5.85237656894618 0.65209272098837 6.84909720501554 H -6.24300210083828 1.50811460815658 5.34721554070253 H -6.31612892316096 2.67838605963030 8.15112985011639 H -6.47315254552803 3.62845916533735 6.65358711201238 H -8.26093675828050 1.23245480971881 7.25421664654448 H -8.65326125144967 2.84656775662636 7.84480150011328 H -8.09191471327170 3.98710843542711 2.89175675343197 H -12.55282861618115 3.28380461989944 3.26658728523717 H -14.02249464516678 2.22205720635968 4.96455648707114 H -13.05508587642007 1.32223346075451 7.04287466002257 H -10.64440794069657 1.47121073218366 7.46387066436614 N -5.41268272539519 3.76130062013957 4.02039504930326 H -6.25556342001366 3.20631715201842 4.10965553754732 H -5.63387639122127 4.46233808248636 3.32933393026960 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9384 N1-C8=1.4485 N1-C24=1.4472 Mo2-N1=1.9384 Mo2-N3=1.9396 Mo2-N6=2.2507 Mo2-N11=1.9482 Mo2-H79=2.0586 Mo2-N96=1.8876 N3-Mo2=1.9396 N3-C4=1.4494 N3-C50=1.4464 C4-N3=1.4494 C4-C5=1.5277 C4-H20=1.0999 C4-H21=1.1022 C5-C4=1.5277 C5-N6=1.4690 C5-H22=1.0929 C5-H23=1.0973 N6-Mo2=2.2507 N6-C5=1.4690 N6-C7=1.4651 N6-C9=1.4689 C7-N6=1.4651 C7-C8=1.5314 C7-H14=1.0940 C7-H15=1.0983 C8-N1=1.4485 C8-C7=1.5314 C8-H12=1.1012 C8-H13=1.1014 C9-N6=1.4689 C9-C10=1.5242 C9-H18=1.0922 C9-H19=1.0970 C10-C9=1.5242 C10-N11=1.4489 C10-H16=1.0994 C10-H17=1.1024 N11-Mo2=1.9482 N11-C10=1.4489 N11-C37=1.4424 H12-C8=1.1012 H13-C8=1.1014 H14-C7=1.0940 H15-C7=1.0983 H16-C10=1.0994 H17-C10=1.1024 H18-C9=1.0922 H19-C9=1.0970 H20-C4=1.0999 H21-C4=1.1022 H22-C5=1.0929 H23-C5=1.0973 C24-N1=1.4472 C24-C25=1.5373 C24-H63=1.1004 C24-H64=1.0928 C25-C24=1.5373 C25-C26=1.5270 C25-H65=1.0922 C25-H66=1.0905 C26-C25=1.5270 C26-C27=1.5050 C26-H67=1.0933 C26-H68=1.0993 C27-C26=1.5050 C27-N28=1.3295 C27-C36=1.4199 N28-C27=1.3295 N28-C29=1.3279 C29-N28=1.3279 C29-N30=1.3067 C29-H69=1.0839 N30-C29=1.3067 N30-C31=1.3576 C31-N30=1.3576 C31-C32=1.4035 C31-C36=1.4235 C32-C31=1.4035 C32-C33=1.3760 C32-H70=1.0790 C33-C32=1.3760 C33-C34=1.3959 C33-H71=1.0797 C34-C33=1.3959 C34-C35=1.3753 C34-H72=1.0797 C35-C34=1.3753 C35-C36=1.4093 C35-H73=1.0788 C36-C27=1.4199 C36-C31=1.4235 C36-C35=1.4093 C37-N11=1.4424 C37-C38=1.5433 C37-H74=1.0957 C37-H75=1.0998 C38-C37=1.5433 C38-C39=1.5247 C38-H76=1.0913 C38-H77=1.0897 C39-C38=1.5247 C39-C40=1.4978 C39-H78=1.0917 C39-H79=1.1355 C40-C39=1.4978 C40-N41=1.3425 C40-C49=1.4192 N41-C40=1.3425 N41-C42=1.3226 C42-N41=1.3226 C42-N43=1.3116 C42-H80=1.0858 N43-C42=1.3116 N43-C44=1.3619 C44-N43=1.3619 C44-C45=1.4001 C44-C49=1.4257 C45-C44=1.4001 C45-C46=1.3808 C45-H81=1.0795 C46-C45=1.3808 C46-C47=1.3919 C46-H82=1.0794 C47-C46=1.3919 C47-C48=1.3785 C47-H83=1.0795 C48-C47=1.3785 C48-C49=1.4066 C48-H84=1.0796 C49-C40=1.4192 C49-C44=1.4257 C49-C48=1.4066 C50-N3=1.4464 C50-C51=1.5339 C50-H85=1.0976 C50-H86=1.0938 C51-C50=1.5339 C51-C52=1.5285 C51-H87=1.0922 C51-H88=1.0959 C52-C51=1.5285 C52-C53=1.5062 C52-H89=1.0938 C52-H90=1.0939 C53-C52=1.5062 C53-N54=1.3256 C53-C62=1.4192 N54-C53=1.3256 N54-C55=1.3375 C55-N54=1.3375 C55-N56=1.3012 C55-H91=1.0776 N56-C55=1.3012 N56-C57=1.3581 C57-N56=1.3581 C57-C58=1.4049 C57-C62=1.4234 C58-C57=1.4049 C58-C59=1.3733 C58-H92=1.0788 C59-C58=1.3733 C59-C60=1.3991 C59-H93=1.0795 C60-C59=1.3991 C60-C61=1.3723 C60-H94=1.0795 C61-C60=1.3723 C61-C62=1.4090 C61-H95=1.0785 C62-C53=1.4192 C62-C57=1.4234 C62-C61=1.4090 H63-C24=1.1004 H64-C24=1.0928 H65-C25=1.0922 H66-C25=1.0905 H67-C26=1.0933 H68-C26=1.0993 H69-C29=1.0839 H70-C32=1.0790 H71-C33=1.0797 H72-C34=1.0797 H73-C35=1.0788 H74-C37=1.0957 H75-C37=1.0998 H76-C38=1.0913 H77-C38=1.0897 H78-C39=1.0917 H79-Mo2=2.0586 H79-C39=1.1355 H80-C42=1.0858 H81-C45=1.0795 H82-C46=1.0794 H83-C47=1.0795 H84-C48=1.0796 H85-C50=1.0976 H86-C50=1.0938 H87-C51=1.0922 H88-C51=1.0959 H89-C52=1.0938 H90-C52=1.0939 H91-C55=1.0776 H92-C58=1.0788 H93-C59=1.0795 H94-C60=1.0795 H95-C61=1.0785 N96-Mo2=1.8876 N96-H97=1.0131 N96-H98=1.0089 H97-N96=1.0131 H98-N96=1.0089 C H Rav=1.0915 sigma=0.0105 Rmin=1.0776 Rmax=1.1355 45 C C Rav=1.4453 sigma=0.0617 Rmin=1.3723 Rmax=1.5433 33 N H Rav=1.0110 sigma=0.0021 Rmin=1.0089 Rmax=1.0131 2 N C Rav=1.3842 sigma=0.0625 Rmin=1.3012 Rmax=1.4690 21 Mo H Rav=2.0586 sigma=0.0000 Rmin=2.0586 Rmax=2.0586 1 Mo N Rav=1.9929 sigma=0.1307 Rmin=1.8876 Rmax=2.2507 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.50 C24-N1-Mo2=124.11 C24-N1-C8=112.38 N3-Mo2-N1=109.22 N6-Mo2-N1= 75.86 N6-Mo2-N3= 76.66 N11-Mo2-N1=129.88 N11-Mo2-N3=103.78 N11-Mo2-N6= 76.37 H79-Mo2-N1= 77.22 H79-Mo2-N3=173.55 H79-Mo2-N6=105.98 H79-Mo2-N11= 71.53 N96-Mo2-N1=101.46 N96-Mo2-N3=100.58 N96-Mo2-N6=175.07 N96-Mo2-N11=108.38 N96-Mo2-H79= 77.20 C4-N3-Mo2=123.38 C50-N3-Mo2=122.79 C50-N3-C4=113.16 C5-C4-N3=108.15 H20-C4-N3=110.80 H20-C4-C5=109.28 H21-C4-N3=110.27 H21-C4-C5=111.29 H21-C4-H20=107.07 N6-C5-C4=108.35 H22-C5-C4=108.54 H22-C5-N6=108.47 H23-C5-C4=111.35 H23-C5-N6=111.13 H23-C5-H22=108.91 C5-N6-Mo2=107.14 C7-N6-Mo2=106.74 C7-N6-C5=111.26 C9-N6-Mo2=110.33 C9-N6-C5=110.17 C9-N6-C7=111.07 C8-C7-N6=108.85 H14-C7-N6=107.91 H14-C7-C8=109.16 H15-C7-N6=111.28 H15-C7-C8=110.86 H15-C7-H14=108.71 C7-C8-N1=108.83 H12-C8-N1=110.71 H12-C8-C7=109.69 H13-C8-N1=110.26 H13-C8-C7=110.71 H13-C8-H12=106.63 C10-C9-N6=108.46 H18-C9-N6=108.43 H18-C9-C10=108.29 H19-C9-N6=111.20 H19-C9-C10=111.51 H19-C9-H18=108.84 N11-C10-C9=107.45 H16-C10-C9=109.91 H16-C10-N11=110.67 H17-C10-C9=110.52 H17-C10-N11=111.13 H17-C10-H16=107.19 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=273.86 N3-Mo2-N1-C24= 93.02 N6-Mo2-N1-C8=344.00 N6-Mo2-N1-C24=163.16 N11-Mo2-N1-C8= 42.18 N11-Mo2-N1-C24=221.34 H79-Mo2-N1-C8= 94.38 H79-Mo2-N1-C24=273.54 N96-Mo2-N1-C8=168.25 N96-Mo2-N1-C24=347.41 C4-N3-Mo2-N1= 63.98 C4-N3-Mo2-N6=354.38 C4-N3-Mo2-N11=282.29 C4-N3-Mo2-H79=239.45 C4-N3-Mo2-N96=170.20 C50-N3-Mo2-N1=234.03 C50-N3-Mo2-N6=164.42 C50-N3-Mo2-N11= 92.33 C50-N3-Mo2-H79= 49.49 C50-N3-Mo2-N96=340.24 C5-C4-N3-Mo2=343.69 C5-C4-N3-C50=172.78 H20-C4-N3-Mo2=223.94 H20-C4-N3-C50= 53.04 H21-C4-N3-Mo2=105.58 H21-C4-N3-C50=294.68 N6-C5-C4-N3= 38.91 N6-C5-C4-H20=159.61 N6-C5-C4-H21=277.65 H22-C5-C4-N3=281.31 H22-C5-C4-H20= 42.01 H22-C5-C4-H21=160.05 H23-C5-C4-N3=161.43 H23-C5-C4-H20=282.13 H23-C5-C4-H21= 40.17 C5-N6-Mo2-N1=272.93 C5-N6-Mo2-N3= 27.05 C5-N6-Mo2-N11=135.07 C5-N6-Mo2-H79=200.96 C5-N6-Mo2-N96=330.55 C7-N6-Mo2-N1= 32.21 C7-N6-Mo2-N3=146.32 C7-N6-Mo2-N11=254.35 C7-N6-Mo2-H79=320.24 C7-N6-Mo2-N96= 89.82 C9-N6-Mo2-N1=153.00 C9-N6-Mo2-N3=267.11 C9-N6-Mo2-N11= 15.14 C9-N6-Mo2-H79= 81.03 C9-N6-Mo2-N96=210.61 Mo2-N6-C5-C4=317.53 Mo2-N6-C5-H22= 75.17 Mo2-N6-C5-H23=194.87 C7-N6-C5-C4=201.20 C7-N6-C5-H22=318.85 C7-N6-C5-H23= 78.55 C9-N6-C5-C4= 77.57 C9-N6-C5-H22=195.21 C9-N6-C5-H23=314.91 C8-C7-N6-Mo2=317.33 C8-C7-N6-C5= 73.90 C8-C7-N6-C9=197.02 H14-C7-N6-Mo2= 75.68 H14-C7-N6-C5=192.25 H14-C7-N6-C9=315.37 H15-C7-N6-Mo2=194.87 H15-C7-N6-C5=311.43 H15-C7-N6-C9= 74.55 C7-C8-N1-Mo2=356.66 C7-C8-N1-C24=177.42 H12-C8-N1-Mo2=236.03 H12-C8-N1-C24= 56.78 H13-C8-N1-Mo2=118.27 H13-C8-N1-C24=299.03 N1-C8-C7-N6= 32.03 N1-C8-C7-H14=274.47 N1-C8-C7-H15=154.75 H12-C8-C7-N6=153.29 H12-C8-C7-H14= 35.74 H12-C8-C7-H15=276.01 H13-C8-C7-N6=270.70 H13-C8-C7-H14=153.14 H13-C8-C7-H15= 33.42 C10-C9-N6-Mo2=325.69 C10-C9-N6-C5=207.60 C10-C9-N6-C7= 83.85 H18-C9-N6-Mo2= 83.08 H18-C9-N6-C5=324.99 H18-C9-N6-C7=201.25 H19-C9-N6-Mo2=202.72 H19-C9-N6-C5= 84.63 H19-C9-N6-C7=320.88 N11-C10-C9-N6= 40.44 N11-C10-C9-H18=282.96 N11-C10-C9-H19=163.23 H16-C10-C9-N6=160.93 H16-C10-C9-H18= 43.44 H16-C10-C9-H19=283.71 H17-C10-C9-N6=279.04 H17-C10-C9-H18=161.56 H17-C10-C9-H19= 41.82 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 150 : : # electrons 264 : : 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 -144.0030972 -0.144003E+03 0.165E-04 0.02 0.0 T 2 -144.0030972 0.117487E-07 0.409E-04 0.02 24.7 T 3 -144.0030972 0.220184E-07 0.459E-04 0.02 22.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7206279 -19.6093 ... ... ... ... 127 2.0000 -0.3921478 -10.6709 128 2.0000 -0.3763844 -10.2419 129 2.0000 -0.3746657 -10.1952 130 2.0000 -0.3739982 -10.1770 131 2.0000 -0.3730015 -10.1499 132 1.0000 -0.3217561 -8.7554 133 0.5135 -0.2969803 -8.0812 (HOMO) 134 0.2990 -0.2961196 -8.0578 (LUMO) 135 0.1875 -0.2955361 -8.0419 136 0.0000 -0.2854463 -7.7674 137 -0.2595826 -7.0636 138 -0.2562702 -6.9735 ... ... ... 256 2.0888520 56.8406 ------------------------------------------------------------- HL-Gap 0.0008606 Eh 0.0234 eV Fermi-level -0.3220501 Eh -8.7634 eV transition dipole moment (au) for excitation: 132 133 X Y Z -0.3029 0.5164 -0.7797 total (au/Debye): 0.983 2.499 dE (eV) : 0.674 oscillator strength : 0.22572E-01 SCC (total) 0 d, 0 h, 0 min, 0.171 sec SCC setup ... 0 min, 0.002 sec ( 1.399%) Dispersion ... 0 min, 0.002 sec ( 1.392%) classical contributions ... 0 min, 0.000 sec ( 0.118%) integral evaluation ... 0 min, 0.012 sec ( 7.282%) iterations ... 0 min, 0.039 sec ( 23.057%) molecular gradient ... 0 min, 0.049 sec ( 28.559%) printout ... 0 min, 0.065 sec ( 38.164%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.913669461394 Eh :: :: total w/o Gsasa/hb -141.875466385043 Eh :: :: gradient norm 0.000234792308 Eh/a0 :: :: HOMO-LUMO gap 0.023419446696 eV :: ::.................................................:: :: SCC energy -144.003097172349 Eh :: :: -> isotropic ES 0.203792986224 Eh :: :: -> anisotropic ES 0.012203942891 Eh :: :: -> anisotropic XC 0.098416468212 Eh :: :: -> dispersion -0.160208602095 Eh :: :: -> Gsolv -0.103882024973 Eh :: :: -> Gelec -0.065678948622 Eh :: :: -> Gsasa -0.042726956223 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.077990301923 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000074 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00023 estimated CPU time 64.10 min estimated wall time 5.35 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 12.07 14.64 19.24 21.58 31.76 38.48 eigval : 42.51 45.58 51.42 57.90 61.27 68.99 eigval : 83.37 86.19 92.28 104.35 109.57 116.00 eigval : 125.53 128.05 143.15 152.30 163.69 167.39 eigval : 170.37 174.60 174.96 181.19 191.09 195.27 eigval : 206.95 219.69 223.71 226.96 238.17 243.67 eigval : 249.82 255.82 263.81 270.53 283.85 290.13 eigval : 293.95 298.34 310.67 337.97 346.79 363.41 eigval : 365.71 367.13 371.38 379.02 386.53 402.99 eigval : 423.01 435.20 437.09 437.60 440.24 447.57 eigval : 451.12 460.82 468.24 487.11 490.11 494.40 eigval : 497.68 501.21 505.50 511.01 512.83 515.02 eigval : 520.26 528.91 533.51 568.34 574.94 577.52 eigval : 591.67 598.14 602.78 608.61 613.30 616.61 eigval : 637.79 649.98 717.98 720.40 723.29 729.10 eigval : 731.83 737.21 745.75 748.19 758.58 760.98 eigval : 795.12 803.25 803.66 806.08 809.48 818.95 eigval : 834.62 838.61 853.67 858.65 859.63 863.14 eigval : 875.62 878.35 879.29 880.78 883.92 884.84 eigval : 889.07 893.76 901.14 902.94 903.32 904.40 eigval : 909.25 916.12 919.28 931.27 956.94 966.83 eigval : 972.29 974.22 997.52 1008.05 1010.36 1021.41 eigval : 1023.58 1024.41 1040.02 1051.52 1058.16 1063.34 eigval : 1072.47 1075.75 1076.10 1077.61 1081.80 1089.37 eigval : 1098.42 1098.56 1107.68 1110.77 1113.33 1117.71 eigval : 1128.05 1134.64 1138.46 1142.16 1143.77 1146.37 eigval : 1161.30 1164.90 1173.79 1175.39 1175.65 1176.84 eigval : 1179.42 1190.20 1193.91 1195.84 1202.38 1206.22 eigval : 1209.35 1211.31 1214.02 1229.29 1230.37 1233.87 eigval : 1234.89 1237.22 1238.33 1239.56 1246.77 1251.19 eigval : 1252.69 1265.52 1274.60 1278.10 1283.47 1284.69 eigval : 1294.29 1308.18 1311.43 1315.97 1318.48 1320.10 eigval : 1321.74 1322.36 1323.62 1326.38 1333.41 1335.41 eigval : 1336.91 1340.29 1344.26 1345.84 1347.15 1348.70 eigval : 1352.26 1354.14 1357.56 1358.98 1370.32 1374.70 eigval : 1378.01 1406.32 1410.30 1418.61 1423.54 1424.89 eigval : 1436.25 1437.56 1443.37 1444.89 1447.81 1452.08 eigval : 1453.93 1456.58 1456.87 1459.12 1459.93 1466.04 eigval : 1485.09 1485.59 1488.97 1491.89 1494.44 1503.62 eigval : 1513.17 1523.09 1527.78 1540.11 1559.19 1570.23 eigval : 1581.70 2423.23 2823.05 2825.37 2832.04 2866.39 eigval : 2870.39 2872.97 2876.38 2884.49 2885.64 2901.12 eigval : 2901.63 2913.56 2917.43 2927.72 2933.23 2942.18 eigval : 2946.88 2953.71 2955.48 2958.43 2962.05 2962.16 eigval : 2971.80 2973.34 2976.35 2979.75 2983.96 3000.08 eigval : 3003.54 3010.24 3032.12 3075.20 3079.83 3082.71 eigval : 3082.99 3086.91 3089.92 3090.40 3096.84 3098.65 eigval : 3100.36 3102.60 3104.72 3113.15 3370.86 3453.08 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7206281 -19.6093 ... ... ... ... 121 2.0000 -0.4095259 -11.1438 122 2.0000 -0.4087285 -11.1221 123 2.0000 -0.4077117 -11.0944 124 2.0000 -0.4073177 -11.0837 125 2.0000 -0.4036255 -10.9832 126 2.0000 -0.4024201 -10.9504 127 2.0000 -0.3921479 -10.6709 128 2.0000 -0.3763837 -10.2419 129 2.0000 -0.3746660 -10.1952 130 2.0000 -0.3739987 -10.1770 131 2.0000 -0.3730019 -10.1499 132 1.0000 -0.3217564 -8.7554 133 0.5133 -0.2969798 -8.0812 (HOMO) 134 0.2994 -0.2961215 -8.0579 (LUMO) 135 0.1873 -0.2955347 -8.0419 136 0.0000 -0.2854467 -7.7674 137 -0.2595833 -7.0636 138 -0.2562699 -6.9735 139 -0.2544705 -6.9245 140 -0.2248034 -6.1172 141 -0.2205581 -6.0017 142 -0.2195508 -5.9743 143 -0.2182712 -5.9395 144 -0.1942482 -5.2858 ... ... ... 256 2.0888517 56.8405 ------------------------------------------------------------- HL-Gap 0.0008583 Eh 0.0234 eV Fermi-level -0.3220504 Eh -8.7634 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.271 27.003 7.718 2 42 Mo 5.461 0.534 361.876 39.126 3 7 N 2.676 -0.264 26.831 7.693 4 6 C 3.826 0.003 20.511 6.444 5 6 C 3.823 -0.024 20.989 6.519 6 7 N 3.521 -0.115 23.490 7.198 7 6 C 3.825 -0.022 20.944 6.512 8 6 C 3.828 0.005 20.483 6.440 9 6 C 3.802 -0.023 20.983 6.522 10 6 C 3.828 0.006 20.454 6.435 11 7 N 2.677 -0.280 27.231 7.750 12 1 H 0.923 0.057 2.237 2.339 13 1 H 0.923 0.060 2.196 2.318 14 1 H 0.924 0.081 1.971 2.195 15 1 H 0.923 0.083 1.946 2.182 16 1 H 0.923 0.062 2.180 2.309 17 1 H 0.923 0.048 2.344 2.394 18 1 H 0.924 0.088 1.901 2.156 19 1 H 0.924 0.081 1.965 2.192 20 1 H 0.923 0.061 2.186 2.312 21 1 H 0.923 0.059 2.208 2.324 22 1 H 0.924 0.085 1.924 2.169 23 1 H 0.924 0.085 1.928 2.172 24 6 C 3.823 -0.006 20.662 6.469 25 6 C 3.800 -0.069 21.817 6.650 26 6 C 3.806 -0.084 22.090 6.691 27 6 C 2.956 0.110 25.571 8.294 28 7 N 1.835 -0.330 29.412 8.037 29 6 C 2.896 0.171 24.319 8.086 30 7 N 1.837 -0.348 29.907 8.104 31 6 C 2.989 0.122 25.315 8.253 32 6 C 2.919 -0.062 29.532 8.911 33 6 C 2.916 -0.040 28.987 8.829 34 6 C 2.915 -0.042 29.036 8.836 35 6 C 2.914 -0.065 29.623 8.925 36 6 C 2.975 -0.033 28.825 8.807 37 6 C 3.863 0.006 20.436 6.429 38 6 C 3.802 -0.074 21.906 6.664 39 6 C 3.831 -0.084 22.085 6.687 40 6 C 2.957 0.095 25.880 8.344 41 7 N 1.834 -0.347 29.855 8.097 42 6 C 2.888 0.168 24.373 8.094 43 7 N 1.836 -0.369 30.461 8.179 44 6 C 2.982 0.109 25.597 8.299 45 6 C 2.919 -0.066 29.655 8.930 46 6 C 2.916 -0.040 28.995 8.830 47 6 C 2.915 -0.041 29.019 8.834 48 6 C 2.915 -0.070 29.737 8.942 49 6 C 2.974 -0.034 28.851 8.811 50 6 C 3.832 0.001 20.545 6.449 51 6 C 3.801 -0.070 21.847 6.655 52 6 C 3.807 -0.081 22.032 6.682 53 6 C 2.950 0.103 25.724 8.319 54 7 N 1.836 -0.344 29.796 8.089 55 6 C 2.889 0.168 24.389 8.097 56 7 N 1.837 -0.338 29.622 8.066 57 6 C 2.988 0.108 25.608 8.301 58 6 C 2.918 -0.054 29.331 8.881 59 6 C 2.916 -0.029 28.732 8.790 60 6 C 2.916 -0.033 28.818 8.803 61 6 C 2.914 -0.050 29.247 8.868 62 6 C 2.977 -0.032 28.791 8.802 63 1 H 0.923 0.036 2.500 2.473 64 1 H 0.924 0.088 1.899 2.155 65 1 H 0.924 0.058 2.224 2.332 66 1 H 0.924 0.056 2.250 2.346 67 1 H 0.924 0.063 2.164 2.300 68 1 H 0.923 0.081 1.971 2.196 69 1 H 0.925 0.008 2.921 2.673 70 1 H 0.926 0.029 2.607 2.525 71 1 H 0.926 0.041 2.439 2.442 72 1 H 0.926 0.049 2.327 2.386 73 1 H 0.926 0.040 2.449 2.447 74 1 H 0.924 0.062 2.175 2.306 75 1 H 0.923 0.045 2.381 2.413 76 1 H 0.924 0.058 2.228 2.334 77 1 H 0.925 0.065 2.145 2.290 78 1 H 0.924 0.056 2.250 2.346 79 1 H 1.446 0.126 1.554 1.946 80 1 H 0.925 -0.003 3.114 2.759 81 1 H 0.926 0.030 2.581 2.512 82 1 H 0.926 0.042 2.420 2.433 83 1 H 0.926 0.045 2.382 2.414 84 1 H 0.926 0.026 2.639 2.541 85 1 H 0.924 0.044 2.393 2.419 86 1 H 0.924 0.054 2.276 2.359 87 1 H 0.924 0.061 2.190 2.314 88 1 H 0.924 0.064 2.148 2.292 89 1 H 0.924 0.064 2.155 2.296 90 1 H 0.924 0.067 2.119 2.276 91 1 H 0.926 0.075 2.029 2.227 92 1 H 0.926 0.045 2.384 2.415 93 1 H 0.926 0.054 2.275 2.359 94 1 H 0.926 0.055 2.258 2.350 95 1 H 0.926 0.046 2.374 2.410 96 7 N 2.576 -0.538 34.546 8.729 97 1 H 0.864 0.256 0.861 1.454 98 1 H 0.862 0.227 0.979 1.550 Mol. C6AA /au·bohr⁶ : 116818.626449 Mol. C8AA /au·bohr⁸ : 3120861.488195 Mol. α(0) /au : 540.269484 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 3.296 -- 2 Mo 1.064 8 C 1.004 24 C 1.002 2 42 Mo 6.207 -- 96 N 1.303 3 N 1.094 1 N 1.064 11 N 1.028 6 N 0.386 79 H 0.137 3 7 N 3.341 -- 2 Mo 1.094 50 C 1.001 4 C 0.998 4 6 C 3.978 -- 3 N 0.998 5 C 0.990 20 H 0.955 21 H 0.944 5 6 C 3.965 -- 4 C 0.990 6 N 0.967 23 H 0.962 22 H 0.948 6 7 N 3.456 -- 7 C 0.973 9 C 0.968 5 C 0.967 2 Mo 0.386 7 6 C 3.967 -- 8 C 0.987 6 N 0.973 15 H 0.961 14 H 0.950 8 6 C 3.983 -- 1 N 1.004 7 C 0.987 12 H 0.952 13 H 0.947 9 6 C 3.965 -- 10 C 0.992 6 N 0.968 19 H 0.963 18 H 0.951 10 6 C 3.984 -- 11 N 1.001 9 C 0.992 16 H 0.956 17 H 0.943 11 7 N 3.270 -- 2 Mo 1.028 37 C 1.011 10 C 1.001 12 1 H 0.994 -- 8 C 0.952 13 1 H 0.992 -- 8 C 0.947 14 1 H 0.993 -- 7 C 0.950 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.995 -- 10 C 0.956 17 1 H 0.994 -- 10 C 0.943 18 1 H 0.992 -- 9 C 0.951 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.955 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.992 -- 5 C 0.948 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.976 -- 1 N 1.002 25 C 0.981 63 H 0.959 64 H 0.920 25 6 C 3.986 -- 26 C 1.007 24 C 0.981 66 H 0.972 65 H 0.970 26 6 C 3.994 -- 27 C 1.010 25 C 1.007 67 H 0.957 68 H 0.904 27 6 C 3.828 -- 28 N 1.404 36 C 1.248 26 C 1.010 28 7 N 3.002 -- 27 C 1.404 29 C 1.358 29 6 C 3.942 -- 30 N 1.490 28 N 1.358 69 H 0.951 30 7 N 2.948 -- 29 C 1.490 31 C 1.244 31 6 C 3.965 -- 32 C 1.299 30 N 1.244 36 C 1.238 32 6 C 3.926 -- 33 C 1.493 31 C 1.299 70 H 0.969 33 6 C 3.943 -- 32 C 1.493 34 C 1.360 71 H 0.970 34 6 C 3.967 -- 35 C 1.504 33 C 1.360 72 H 0.969 35 6 C 3.910 -- 34 C 1.504 36 C 1.283 73 H 0.966 36 6 C 3.989 -- 35 C 1.283 27 C 1.248 31 C 1.238 37 6 C 3.985 -- 11 N 1.011 38 C 0.973 75 H 0.960 74 H 0.933 38 6 C 3.988 -- 39 C 1.007 37 C 0.973 76 H 0.970 77 H 0.968 39 6 C 3.990 -- 40 C 1.016 38 C 1.007 78 H 0.959 79 H 0.793 40 6 C 3.773 -- 41 N 1.342 49 C 1.242 39 C 1.016 41 7 N 2.969 -- 42 C 1.387 40 C 1.342 42 6 C 3.941 -- 43 N 1.463 41 N 1.387 80 H 0.956 43 7 N 2.903 -- 42 C 1.463 44 C 1.235 44 6 C 3.959 -- 45 C 1.315 43 N 1.235 49 C 1.229 45 6 C 3.913 -- 46 C 1.463 44 C 1.315 81 H 0.969 46 6 C 3.927 -- 45 C 1.463 47 C 1.380 82 H 0.970 47 6 C 3.961 -- 48 C 1.481 46 C 1.380 83 H 0.970 48 6 C 3.889 -- 47 C 1.481 49 C 1.291 84 H 0.963 49 6 C 3.987 -- 48 C 1.291 40 C 1.242 44 C 1.229 50 6 C 3.977 -- 3 N 1.001 51 C 0.982 85 H 0.965 86 H 0.935 51 6 C 3.993 -- 52 C 1.007 50 C 0.982 87 H 0.972 88 H 0.936 52 6 C 3.995 -- 53 C 1.012 51 C 1.007 90 H 0.955 89 H 0.953 53 6 C 3.868 -- 54 N 1.430 62 C 1.249 52 C 1.012 54 7 N 3.033 -- 53 C 1.430 55 C 1.324 55 6 C 3.940 -- 56 N 1.519 54 N 1.324 91 H 0.946 56 7 N 2.982 -- 55 C 1.519 57 C 1.248 57 6 C 3.966 -- 58 C 1.293 56 N 1.248 62 C 1.238 58 6 C 3.951 -- 59 C 1.514 57 C 1.293 92 H 0.968 61 C 0.104 59 6 C 3.955 -- 58 C 1.514 60 C 1.346 93 H 0.969 60 6 C 3.976 -- 61 C 1.525 59 C 1.346 94 H 0.969 61 6 C 3.938 -- 60 C 1.525 62 C 1.284 95 H 0.966 58 C 0.104 62 6 C 3.988 -- 61 C 1.284 53 C 1.249 57 C 1.238 63 1 H 0.998 -- 24 C 0.959 64 1 H 0.990 -- 24 C 0.920 65 1 H 0.996 -- 25 C 0.970 66 1 H 0.996 -- 25 C 0.972 67 1 H 0.991 -- 26 C 0.957 68 1 H 0.986 -- 26 C 0.904 69 1 H 0.999 -- 29 C 0.951 70 1 H 0.999 -- 32 C 0.969 71 1 H 0.998 -- 33 C 0.970 72 1 H 0.997 -- 34 C 0.969 73 1 H 0.998 -- 35 C 0.966 74 1 H 0.994 -- 37 C 0.933 75 1 H 0.995 -- 37 C 0.960 76 1 H 0.996 -- 38 C 0.970 77 1 H 0.994 -- 38 C 0.968 78 1 H 0.992 -- 39 C 0.959 79 1 H 0.972 -- 39 C 0.793 2 Mo 0.137 80 1 H 0.999 -- 42 C 0.956 81 1 H 0.998 -- 45 C 0.969 82 1 H 0.997 -- 46 C 0.970 83 1 H 0.997 -- 47 C 0.970 84 1 H 0.999 -- 48 C 0.963 85 1 H 0.996 -- 50 C 0.965 86 1 H 0.996 -- 50 C 0.935 87 1 H 0.995 -- 51 C 0.972 88 1 H 0.995 -- 51 C 0.936 89 1 H 0.990 -- 52 C 0.953 90 1 H 0.991 -- 52 C 0.955 91 1 H 0.994 -- 55 C 0.946 92 1 H 0.997 -- 58 C 0.968 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.996 -- 60 C 0.969 95 1 H 0.998 -- 61 C 0.966 96 7 N 3.274 -- 2 Mo 1.303 98 H 0.879 97 H 0.854 97 1 H 0.924 -- 96 N 0.854 98 1 H 0.937 -- 96 N 0.879 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.160 -1.919 6.562 full: 6.896 -1.992 6.463 24.550 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -162.139 106.619 -20.878 -20.210 40.327 183.017 q+dip: -152.089 109.366 -27.187 -25.595 34.656 179.277 full: -157.275 108.840 -20.481 -26.368 38.043 177.756 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 765.8254392 center of mass at/Å : -5.7789954 3.2302323 4.1315100 moments of inertia/u·Å² : 0.6093833E+04 0.9256071E+04 0.1066339E+05 rotational constants/cm⁻¹ : 0.2766343E-02 0.1821251E-02 0.1580889E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9384403 2 42 Mo 3 7 N 1.9395836 3 7 N 4 6 C 1.4494248 4 6 C 5 6 C 1.5276836 5 6 C 6 7 N 1.4690272 6 7 N 7 6 C 1.4651298 1 7 N 8 6 C 1.4484873 7 6 C 8 6 C 1.5314335 6 7 N 9 6 C 1.4689219 9 6 C 10 6 C 1.5241860 2 42 Mo 11 7 N 1.9482464 (max) 10 6 C 11 7 N 1.4488643 8 6 C 12 1 H 1.1012244 8 6 C 13 1 H 1.1013842 7 6 C 14 1 H 1.0940176 7 6 C 15 1 H 1.0982681 10 6 C 16 1 H 1.0994049 10 6 C 17 1 H 1.1024352 9 6 C 18 1 H 1.0922046 9 6 C 19 1 H 1.0969517 4 6 C 20 1 H 1.0998861 4 6 C 21 1 H 1.1022316 5 6 C 22 1 H 1.0928770 5 6 C 23 1 H 1.0972772 1 7 N 24 6 C 1.4472453 24 6 C 25 6 C 1.5373019 25 6 C 26 6 C 1.5269788 27 6 C 28 7 N 1.3294720 28 7 N 29 6 C 1.3279127 29 6 C 30 7 N 1.3066779 30 7 N 31 6 C 1.3576405 31 6 C 32 6 C 1.4034514 32 6 C 33 6 C 1.3760380 33 6 C 34 6 C 1.3959352 34 6 C 35 6 C 1.3752698 27 6 C 36 6 C 1.4199282 31 6 C 36 6 C 1.4234848 35 6 C 36 6 C 1.4092500 11 7 N 37 6 C 1.4423712 37 6 C 38 6 C 1.5433408 38 6 C 39 6 C 1.5246527 40 6 C 41 7 N 1.3424711 41 7 N 42 6 C 1.3225612 42 6 C 43 7 N 1.3116278 43 7 N 44 6 C 1.3619347 44 6 C 45 6 C 1.4001180 45 6 C 46 6 C 1.3808012 46 6 C 47 6 C 1.3919016 47 6 C 48 6 C 1.3784665 40 6 C 49 6 C 1.4191626 44 6 C 49 6 C 1.4256643 48 6 C 49 6 C 1.4066452 3 7 N 50 6 C 1.4464150 50 6 C 51 6 C 1.5339411 51 6 C 52 6 C 1.5285197 53 6 C 54 7 N 1.3256038 54 7 N 55 6 C 1.3375108 55 6 C 56 7 N 1.3011861 56 7 N 57 6 C 1.3581306 57 6 C 58 6 C 1.4049031 58 6 C 59 6 C 1.3733311 59 6 C 60 6 C 1.3991477 60 6 C 61 6 C 1.3722527 53 6 C 62 6 C 1.4191527 57 6 C 62 6 C 1.4234007 61 6 C 62 6 C 1.4090253 24 6 C 63 1 H 1.1004341 24 6 C 64 1 H 1.0927730 25 6 C 65 1 H 1.0921504 25 6 C 66 1 H 1.0905055 26 6 C 67 1 H 1.0933329 26 6 C 68 1 H 1.0993361 29 6 C 69 1 H 1.0838786 32 6 C 70 1 H 1.0790475 33 6 C 71 1 H 1.0797293 34 6 C 72 1 H 1.0796774 35 6 C 73 1 H 1.0787507 37 6 C 74 1 H 1.0956717 37 6 C 75 1 H 1.0998244 38 6 C 76 1 H 1.0913240 38 6 C 77 1 H 1.0896839 39 6 C 78 1 H 1.0917273 39 6 C 79 1 H 1.1354799 42 6 C 80 1 H 1.0857667 45 6 C 81 1 H 1.0795378 46 6 C 82 1 H 1.0794234 47 6 C 83 1 H 1.0795083 48 6 C 84 1 H 1.0795631 50 6 C 85 1 H 1.0976417 50 6 C 86 1 H 1.0937610 51 6 C 87 1 H 1.0921921 51 6 C 88 1 H 1.0959138 52 6 C 89 1 H 1.0938185 52 6 C 90 1 H 1.0938986 55 6 C 91 1 H 1.0776298 58 6 C 92 1 H 1.0788379 59 6 C 93 1 H 1.0795298 60 6 C 94 1 H 1.0795408 61 6 C 95 1 H 1.0785164 2 42 Mo 96 7 N 1.8876348 96 7 N 97 1 H 1.0131249 96 7 N 98 1 H 1.0089330 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0914793 1.1354799 1.0776298 6 C 6 C 30 1.4395123 1.5433408 1.3722527 1 H 7 N 2 1.0110290 1.0131249 1.0089330 6 C 7 N 21 1.3842198 1.4690272 1.3011861 7 N 42 Mo 4 1.9284763 1.9482464 1.8876348 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 12.07 14.64 19.24 21.58 31.76 38.48 eigval : 42.51 45.58 51.42 57.90 61.27 68.99 eigval : 83.37 86.19 92.28 104.35 109.57 116.00 eigval : 125.53 128.05 143.15 152.30 163.69 167.39 eigval : 170.37 174.60 174.96 181.19 191.09 195.27 eigval : 206.95 219.69 223.71 226.96 238.17 243.67 eigval : 249.82 255.82 263.81 270.53 283.85 290.13 eigval : 293.95 298.34 310.67 337.97 346.79 363.41 eigval : 365.71 367.13 371.38 379.02 386.53 402.99 eigval : 423.01 435.20 437.09 437.60 440.24 447.57 eigval : 451.12 460.82 468.24 487.11 490.11 494.40 eigval : 497.68 501.21 505.50 511.01 512.83 515.02 eigval : 520.26 528.91 533.51 568.34 574.94 577.52 eigval : 591.67 598.14 602.78 608.61 613.30 616.61 eigval : 637.79 649.98 717.98 720.40 723.29 729.10 eigval : 731.83 737.21 745.75 748.19 758.58 760.98 eigval : 795.12 803.25 803.66 806.08 809.48 818.95 eigval : 834.62 838.61 853.67 858.65 859.63 863.14 eigval : 875.62 878.35 879.29 880.78 883.92 884.84 eigval : 889.07 893.76 901.14 902.94 903.32 904.40 eigval : 909.25 916.12 919.28 931.27 956.94 966.83 eigval : 972.29 974.22 997.52 1008.05 1010.36 1021.41 eigval : 1023.58 1024.41 1040.02 1051.52 1058.16 1063.34 eigval : 1072.47 1075.75 1076.10 1077.61 1081.80 1089.37 eigval : 1098.42 1098.56 1107.68 1110.77 1113.33 1117.71 eigval : 1128.05 1134.64 1138.46 1142.16 1143.77 1146.37 eigval : 1161.30 1164.90 1173.79 1175.39 1175.65 1176.84 eigval : 1179.42 1190.20 1193.91 1195.84 1202.38 1206.22 eigval : 1209.35 1211.31 1214.02 1229.29 1230.37 1233.87 eigval : 1234.89 1237.22 1238.33 1239.56 1246.77 1251.19 eigval : 1252.69 1265.52 1274.60 1278.10 1283.47 1284.69 eigval : 1294.29 1308.18 1311.43 1315.97 1318.48 1320.10 eigval : 1321.74 1322.36 1323.62 1326.38 1333.41 1335.41 eigval : 1336.91 1340.29 1344.26 1345.84 1347.15 1348.70 eigval : 1352.26 1354.14 1357.56 1358.98 1370.32 1374.70 eigval : 1378.01 1406.32 1410.30 1418.61 1423.54 1424.89 eigval : 1436.25 1437.56 1443.37 1444.89 1447.81 1452.08 eigval : 1453.93 1456.58 1456.87 1459.12 1459.93 1466.04 eigval : 1485.09 1485.59 1488.97 1491.89 1494.44 1503.62 eigval : 1513.17 1523.09 1527.78 1540.11 1559.19 1570.23 eigval : 1581.70 2423.23 2823.05 2825.37 2832.04 2866.39 eigval : 2870.39 2872.97 2876.38 2884.49 2885.64 2901.12 eigval : 2901.63 2913.56 2917.43 2927.72 2933.23 2942.18 eigval : 2946.88 2953.71 2955.48 2958.43 2962.05 2962.16 eigval : 2971.80 2973.34 2976.35 2979.75 2983.96 3000.08 eigval : 3003.54 3010.24 3032.12 3075.20 3079.83 3082.71 eigval : 3082.99 3086.91 3089.92 3090.40 3096.84 3098.65 eigval : 3100.36 3102.60 3104.72 3113.15 3370.86 3453.08 reduced masses (amu) 1: 14.71 2: 22.54 3: 12.10 4: 20.53 5: 17.32 6: 21.47 7: 13.55 8: 11.99 9: 14.29 10: 12.42 11: 11.90 12: 13.45 13: 13.33 14: 12.85 15: 12.76 16: 12.01 17: 12.99 18: 13.84 19: 14.16 20: 14.06 21: 12.21 22: 19.13 23: 22.52 24: 15.78 25: 16.44 26: 13.73 27: 14.43 28: 14.93 29: 12.12 30: 11.69 31: 12.70 32: 10.27 33: 13.94 34: 10.99 35: 13.50 36: 13.07 37: 11.92 38: 16.58 39: 11.35 40: 13.18 41: 11.42 42: 14.52 43: 10.58 44: 18.68 45: 14.23 46: 11.67 47: 23.14 48: 26.05 49: 13.17 50: 5.31 51: 10.50 52: 10.70 53: 10.48 54: 11.05 55: 10.41 56: 11.29 57: 9.54 58: 16.09 59: 11.44 60: 10.54 61: 11.52 62: 10.20 63: 10.13 64: 10.24 65: 10.38 66: 9.68 67: 10.77 68: 11.10 69: 12.41 70: 11.04 71: 11.15 72: 11.67 73: 10.64 74: 11.23 75: 11.36 76: 11.79 77: 11.48 78: 10.87 79: 11.63 80: 13.29 81: 12.62 82: 10.20 83: 10.64 84: 10.61 85: 10.56 86: 10.54 87: 11.15 88: 10.63 89: 10.32 90: 17.95 91: 11.88 92: 10.84 93: 10.06 94: 9.15 95: 9.23 96: 9.91 97: 9.69 98: 10.49 99: 5.51 100: 6.10 101: 4.70 102: 5.13 103: 5.95 104: 11.06 105: 7.00 106: 11.32 107: 9.42 108: 6.40 109: 3.59 110: 6.44 111: 3.53 112: 4.92 113: 5.20 114: 4.26 115: 6.66 116: 9.30 117: 7.95 118: 7.33 119: 10.66 120: 5.12 121: 4.53 122: 3.99 123: 4.46 124: 4.01 125: 4.09 126: 7.85 127: 8.88 128: 3.22 129: 3.33 130: 8.72 131: 7.61 132: 7.42 133: 8.26 134: 8.26 135: 9.66 136: 9.35 137: 9.39 138: 7.84 139: 7.76 140: 7.52 141: 8.45 142: 6.04 143: 6.12 144: 6.33 145: 6.18 146: 7.85 147: 7.08 148: 6.78 149: 8.36 150: 8.96 151: 8.58 152: 7.97 153: 8.22 154: 6.79 155: 8.58 156: 6.73 157: 8.84 158: 5.43 159: 6.46 160: 5.58 161: 5.77 162: 5.58 163: 4.62 164: 4.82 165: 4.40 166: 3.09 167: 3.27 168: 3.91 169: 3.21 170: 6.72 171: 8.03 172: 6.38 173: 5.56 174: 8.63 175: 7.69 176: 5.45 177: 5.42 178: 4.80 179: 5.25 180: 4.63 181: 4.91 182: 4.46 183: 4.77 184: 4.42 185: 4.33 186: 5.52 187: 5.68 188: 3.10 189: 4.40 190: 8.43 191: 7.24 192: 8.12 193: 3.99 194: 3.88 195: 6.57 196: 6.37 197: 7.28 198: 5.76 199: 7.50 200: 6.49 201: 4.95 202: 4.74 203: 5.04 204: 5.99 205: 7.95 206: 5.54 207: 5.06 208: 9.50 209: 4.65 210: 5.87 211: 7.43 212: 9.46 213: 8.85 214: 10.58 215: 10.52 216: 11.18 217: 2.35 218: 9.54 219: 4.35 220: 9.32 221: 9.01 222: 8.78 223: 2.96 224: 7.09 225: 3.39 226: 6.72 227: 2.05 228: 2.04 229: 2.40 230: 2.17 231: 2.07 232: 2.15 233: 2.52 234: 6.47 235: 10.51 236: 2.08 237: 2.01 238: 1.97 239: 10.71 240: 11.21 241: 4.21 242: 11.38 243: 9.99 244: 11.51 245: 11.50 246: 11.51 247: 11.52 248: 1.66 249: 1.84 250: 1.89 251: 1.96 252: 1.69 253: 1.47 254: 1.73 255: 1.54 256: 1.56 257: 1.75 258: 1.76 259: 1.75 260: 1.74 261: 1.74 262: 1.72 263: 1.75 264: 1.98 265: 1.64 266: 1.69 267: 1.72 268: 1.49 269: 1.73 270: 1.73 271: 1.73 272: 1.72 273: 1.80 274: 1.73 275: 1.81 276: 1.68 277: 1.75 278: 1.68 279: 1.76 280: 1.77 281: 1.76 282: 1.78 283: 1.76 284: 1.81 285: 1.84 286: 1.81 287: 1.86 288: 1.91 289: 1.86 290: 1.88 291: 1.89 292: 1.80 293: 1.81 294: 1.81 IR intensities (km·mol⁻¹) 1: 12.44 2: 0.60 3: 10.66 4: 10.55 5: 8.01 6: 1.05 7: 0.82 8: 24.18 9: 3.55 10: 1.59 11: 5.01 12: 2.64 13: 5.01 14: 6.33 15: 72.16 16: 1.27 17: 0.74 18: 59.45 19: 2.67 20: 2.84 21: 20.86 22: 3.77 23: 32.51 24: 1.04 25: 20.92 26: 16.70 27: 9.35 28: 28.19 29: 7.63 30: 1.79 31: 2.84 32: 42.08 33: 13.39 34: 8.36 35: 4.73 36: 33.78 37: 7.57 38: 15.61 39: 35.39 40: 7.44 41: 12.62 42: 41.64 43: 8.90 44: 8.43 45: 11.64 46: 40.96 47: 47.12 48: 27.38 49:137.46 50: 56.29 51: 28.14 52: 44.68 53: 23.56 54: 17.90 55: 4.21 56: 1.46 57: 43.75 58: 47.48 59: 12.62 60: 9.99 61: 44.71 62: 8.26 63: 6.65 64: 3.09 65: 8.22 66: 6.68 67: 18.40 68: 74.86 69: 7.03 70: 14.34 71: 31.10 72: 18.37 73: 11.64 74: 15.37 75: 7.07 76: 49.60 77: 17.39 78: 25.43 79: 18.46 80: 14.99 81: 32.51 82:101.09 83: 35.84 84: 72.49 85: 19.58 86: 19.49 87: 13.79 88: 3.97 89: 30.83 90:531.16 91: 6.50 92:631.05 93: 2.20 94:118.87 95: 36.56 96: 9.28 97: 28.00 98: 5.34 99: 92.18 100: 84.96 101: 66.57 102: 2.62 103: 64.39 104: 3.63 105:182.32 106: 24.91 107: 44.74 108: 53.00 109: 23.72 110: 25.24 111: 10.06 112: 39.58 113: 33.90 114: 8.97 115: 66.69 116: 3.09 117: 4.72 118: 5.48 119: 44.73 120: 24.93 121: 63.48 122: 1.95 123: 6.73 124: 11.14 125: 2.49 126: 20.18 127: 24.59 128: 0.06 129: 30.60 130:109.92 131: 2.76 132: 85.28 133: 18.94 134: 66.67 135: 76.28 136: 37.61 137: 40.63 138: 17.06 139:122.33 140:199.40 141: 33.16 142: 82.95 143: 26.61 144: 18.13 145: 1.71 146: 21.26 147: 63.47 148: 21.09 149: 25.00 150: 79.90 151: 23.43 152: 99.60 153: 11.43 154: 23.85 155: 13.53 156: 75.84 157: 68.35 158: 67.23 159: 49.11 160:109.63 161: 60.98 162: 43.64 163: 27.25 164: 37.98 165: 20.73 166: 32.56 167: 30.83 168: 54.09 169: 63.51 170: 30.79 171:130.02 172: 26.56 173: 17.86 174:193.06 175: 25.53 176: 22.05 177: 50.89 178:105.79 179: 13.73 180:208.63 181: 16.20 182: 31.90 183:109.74 184: 59.09 185:224.51 186: 55.72 187: 2.30 188:130.90 189:322.40 190:919.09 191: 82.25 192: 16.59 193: 23.46 194:252.19 195: 62.15 196:290.38 197:298.02 198: 5.54 199:561.45 200: 36.43 201: 13.17 202: 79.92 203:246.13 204:581.52 205:****** 206:228.61 207: 46.05 208: 36.05 209: 47.17 210: 63.42 211: 29.82 212: 70.73 213: 47.76 214:179.30 215:150.65 216:155.46 217: 45.37 218:815.96 219: 27.02 220: 10.71 221:178.29 222: 67.46 223: 21.40 224:752.07 225: 49.42 226: 66.83 227: 28.34 228:110.09 229: 20.22 230: 1.82 231: 37.34 232: 9.00 233: 58.97 234:248.14 235:****** 236:122.36 237: 10.23 238: 20.24 239:127.54 240:115.23 241:510.29 242:381.16 243:877.28 244:148.85 245:485.83 246:126.32 247:227.13 248:166.90 249:122.56 250: 65.95 251:125.50 252:160.12 253: 64.96 254:164.22 255:170.56 256:207.60 257:191.51 258:196.39 259:101.99 260: 38.41 261: 71.88 262: 37.24 263: 17.04 264: 63.82 265: 28.35 266: 12.47 267: 9.63 268: 36.44 269: 11.71 270: 14.29 271: 17.19 272: 95.48 273:115.54 274: 54.33 275:122.50 276: 61.31 277:166.36 278: 16.64 279:206.97 280: 87.13 281: 34.44 282: 16.41 283: 44.79 284:124.98 285:145.28 286:102.56 287: 79.41 288:252.54 289: 72.71 290:102.54 291: 67.97 292: 74.45 293:108.35 294:204.48 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 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: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 288 : : # 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 12.07 -2.27727 ( 0.34%) -1.47766 ( 99.66%) -1.48036 2 14.64 -2.16252 ( 0.73%) -1.42028 ( 99.27%) -1.42570 3 19.24 -2.00089 ( 2.15%) -1.33943 ( 97.85%) -1.35362 4 21.58 -1.93300 ( 3.35%) -1.30546 ( 96.65%) -1.32650 5 31.76 -1.70437 ( 14.00%) -1.19099 ( 86.00%) -1.26285 6 38.48 -1.59082 ( 25.98%) -1.13409 ( 74.02%) -1.25274 7 42.51 -1.53211 ( 34.31%) -1.10464 ( 65.69%) -1.25131 8 45.58 -1.49085 ( 40.86%) -1.08393 ( 59.14%) -1.25018 9 51.42 -1.41981 ( 52.79%) -1.04825 ( 47.21%) -1.24441 10 57.90 -1.34984 ( 64.27%) -1.01307 ( 35.73%) -1.22951 11 61.27 -1.31663 ( 69.27%) -0.99634 ( 30.73%) -1.21821 12 68.99 -1.24688 ( 78.37%) -0.96118 ( 21.63%) -1.18509 13 83.37 -1.13591 ( 88.55%) -0.90508 ( 11.45%) -1.10947 14 86.19 -1.11649 ( 89.83%) -0.89523 ( 10.17%) -1.09398 15 92.28 -1.07667 ( 92.06%) -0.87501 ( 7.94%) -1.06067 16 104.35 -1.00516 ( 94.99%) -0.83858 ( 5.01%) -0.99682 17 109.57 -0.97689 ( 95.84%) -0.82413 ( 4.16%) -0.97055 18 116.00 -0.94391 ( 96.66%) -0.80723 ( 3.34%) -0.93935 19 125.53 -0.89843 ( 97.55%) -0.78384 ( 2.45%) -0.89562 20 128.05 -0.88702 ( 97.73%) -0.77796 ( 2.27%) -0.88455 21 143.15 -0.82331 ( 98.53%) -0.74495 ( 1.47%) -0.82216 22 152.30 -0.78810 ( 98.85%) -0.72658 ( 1.15%) -0.78739 23 163.69 -0.74736 ( 99.14%) -0.70521 ( 0.86%) -0.74700 24 167.39 -0.73483 ( 99.21%) -0.69860 ( 0.79%) -0.73454 25 170.37 -0.72491 ( 99.26%) -0.69337 ( 0.74%) -0.72468 26 174.60 -0.71120 ( 99.33%) -0.68610 ( 0.67%) -0.71103 27 174.96 -0.71004 ( 99.34%) -0.68549 ( 0.66%) -0.70988 28 181.19 -0.69055 ( 99.42%) -0.67513 ( 0.58%) -0.69047 29 191.09 -0.66107 ( 99.53%) -0.65937 ( 0.47%) -0.66106 30 195.27 -0.64914 ( 99.57%) -0.65296 ( 0.43%) -0.64915 31 206.95 -0.61729 ( 99.66%) -0.63575 ( 0.34%) -0.61735 32 219.69 -0.58486 ( 99.73%) -0.61805 ( 0.27%) -0.58495 33 223.71 -0.57509 ( 99.75%) -0.61268 ( 0.25%) -0.57519 34 226.96 -0.56733 ( 99.77%) -0.60841 ( 0.23%) -0.56743 35 238.17 -0.54159 ( 99.81%) -0.59412 ( 0.19%) -0.54169 36 243.67 -0.52949 ( 99.82%) -0.58736 ( 0.18%) -0.52959 37 249.82 -0.51634 ( 99.84%) -0.57997 ( 0.16%) -0.51644 38 255.82 -0.50391 ( 99.85%) -0.57295 ( 0.15%) -0.50401 39 263.81 -0.48789 ( 99.87%) -0.56383 ( 0.13%) -0.48799 40 270.53 -0.47491 ( 99.88%) -0.55639 ( 0.12%) -0.47500 41 283.85 -0.45031 ( 99.90%) -0.54215 ( 0.10%) -0.45040 42 290.13 -0.43923 ( 99.91%) -0.53566 ( 0.09%) -0.43932 43 293.95 -0.43265 ( 99.92%) -0.53179 ( 0.08%) -0.43274 44 298.34 -0.42522 ( 99.92%) -0.52740 ( 0.08%) -0.42530 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.221E+21 27419.140 172.460 169.510 ROT 0.592E+08 888.752 2.981 38.547 INT 0.131E+29 28307.892 175.441 208.057 TR 0.205E+29 1481.254 4.968 45.765 TOT 29789.1462 180.4094 253.8222 1061.9922 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.474720E-01 0.838822E+00 0.120599E+00 0.718223E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.195446364672 Eh :: ::.................................................:: :: total energy -141.913669495123 Eh :: :: zero point energy 0.791350235135 Eh :: :: G(RRHO) w/o ZPVE -0.073127104684 Eh :: :: G(RRHO) contrib. 0.718223130451 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.913669495123 Eh | | TOTAL ENTHALPY -141.074847233861 Eh | | TOTAL FREE ENERGY -141.195446364672 Eh | | GRADIENT NORM 0.000233653374 Eh/α | | HOMO-LUMO GAP 0.023354193326 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:17.679 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 39.308 sec * cpu-time: 0 d, 0 h, 7 min, 43.481 sec * ratio c/w: 11.791 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.413 sec * cpu-time: 0 d, 0 h, 0 min, 4.899 sec * ratio c/w: 11.857 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.638 sec * cpu-time: 0 d, 0 h, 2 min, 19.387 sec * ratio c/w: 11.977 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.937 sec * cpu-time: 0 d, 0 h, 5 min, 16.573 sec * ratio c/w: 11.752 speedup