----------------------------------------------------------- | ===================== | | 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 12:34:32.251 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --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 264 : : # atomic orbitals 263 : : # shells 151 : : # electrons 280 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -154.1644633 -0.154164E+03 0.573E+00 1.26 0.0 T 2 -152.7210505 0.144341E+01 0.506E+00 0.06 1.0 T 3 -155.4968443 -0.277579E+01 0.285E+00 0.98 1.0 T 4 -155.7051686 -0.208324E+00 0.329E+00 1.33 1.0 T 5 -154.9072572 0.797911E+00 0.301E+00 0.10 1.0 T 6 -155.6452397 -0.737982E+00 0.140E+00 1.00 1.0 T 7 -155.7292322 -0.839925E-01 0.695E-01 1.33 1.0 T 8 -155.7466703 -0.174381E-01 0.567E-01 1.18 1.0 T 9 -155.7519139 -0.524366E-02 0.490E-01 0.99 1.0 T 10 -155.7594812 -0.756726E-02 0.381E-01 0.68 1.0 T 11 -155.7714910 -0.120098E-01 0.145E-01 0.13 1.0 T 12 -155.7720503 -0.559369E-03 0.844E-02 0.17 1.0 T 13 -155.7714138 0.636518E-03 0.924E-02 0.20 1.0 T 14 -155.7616408 0.977307E-02 0.271E-01 0.11 1.0 T 15 -155.7692488 -0.760801E-02 0.158E-01 0.26 1.0 T 16 -155.7726010 -0.335219E-02 0.117E-02 0.17 1.0 T 17 -155.7725942 0.675668E-05 0.999E-03 0.16 1.0 T 18 -155.7725989 -0.472852E-05 0.734E-03 0.17 1.4 T 19 -155.7725831 0.158320E-04 0.123E-02 0.17 1.0 T 20 -155.7725805 0.255928E-05 0.131E-02 0.17 1.0 T 21 -155.7725978 -0.172795E-04 0.734E-03 0.17 1.4 T 22 -155.7726049 -0.711778E-05 0.237E-03 0.17 4.3 T 23 -155.7726057 -0.742569E-06 0.829E-04 0.17 12.3 T 24 -155.7726058 -0.784085E-07 0.407E-04 0.17 25.1 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7434704 -20.2309 ... ... ... ... 134 2.0000 -0.3767408 -10.2516 135 2.0000 -0.3765991 -10.2478 136 2.0000 -0.3743647 -10.1870 137 2.0000 -0.3559036 -9.6846 138 2.0000 -0.3514317 -9.5629 139 2.0000 -0.3484877 -9.4828 140 1.8879 -0.3098179 -8.4306 (HOMO) 141 0.0526 -0.3037028 -8.2642 (LUMO) 142 0.0333 -0.3032607 -8.2521 143 0.0262 -0.3030277 -8.2458 144 -0.2721131 -7.4046 145 -0.2716784 -7.3927 ... ... ... 263 1.2011607 32.6852 ------------------------------------------------------------- HL-Gap 0.0061151 Eh 0.1664 eV Fermi-level -0.3071347 Eh -8.3576 eV SCC (total) 0 d, 0 h, 0 min, 0.359 sec SCC setup ... 0 min, 0.003 sec ( 0.949%) Dispersion ... 0 min, 0.003 sec ( 0.852%) classical contributions ... 0 min, 0.000 sec ( 0.093%) integral evaluation ... 0 min, 0.012 sec ( 3.431%) iterations ... 0 min, 0.291 sec ( 81.105%) molecular gradient ... 0 min, 0.047 sec ( 13.147%) printout ... 0 min, 0.001 sec ( 0.409%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.883198615227 Eh :: :: total w/o Gsasa/hb -153.837433428798 Eh :: :: gradient norm 0.126911723816 Eh/a0 :: :: HOMO-LUMO gap 0.166401223622 eV :: ::.................................................:: :: SCC energy -155.772605753522 Eh :: :: -> isotropic ES 0.250345656298 Eh :: :: -> anisotropic ES 0.018332255649 Eh :: :: -> anisotropic XC 0.116177326656 Eh :: :: -> dispersion -0.137649397033 Eh :: :: -> Gsolv -0.087551750243 Eh :: :: -> Gelec -0.041786563815 Eh :: :: -> Gsasa -0.050289066300 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.881404581295 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : 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 9.9542511105561882E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010081 0.010108 0.010164 0.010292 0.010324 0.010344 0.010426 0.010533 0.010757 0.010846 0.010948 Highest eigenvalues 2.156412 2.164237 2.165717 2.212162 2.218139 2.220240 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.7726058 -0.155773E+03 0.246E-04 0.17 0.0 T 2 -155.7726049 0.827577E-06 0.240E-03 0.17 4.2 T 3 -155.7726058 -0.835048E-06 0.131E-04 0.17 77.7 T 4 -155.7726058 -0.961762E-09 0.549E-05 0.17 185.8 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.047 sec * total energy : -153.8831986 Eh change -0.2380125E-07 Eh gradient norm : 0.1269192 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3315389 α lambda -0.2395395E-01 maximum displ.: 0.0819767 α in ANC's #177, #58, #71, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.8598013 -0.155860E+03 0.208E-01 0.17 0.0 T 2 -155.8584452 0.135606E-02 0.247E-01 0.15 1.0 T 3 -155.8568674 0.157775E-02 0.161E-01 0.26 1.0 T 4 -155.7321090 0.124758E+00 0.944E-01 0.04 1.0 T 5 -155.8593370 -0.127228E+00 0.102E-01 0.21 1.0 T 6 -155.8598855 -0.548460E-03 0.665E-02 0.20 1.0 T 7 -155.8599140 -0.285144E-04 0.617E-02 0.19 1.0 T 8 -155.8602016 -0.287600E-03 0.409E-02 0.19 1.0 T 9 -155.8603606 -0.158969E-03 0.258E-02 0.18 1.0 T 10 -155.8604393 -0.787138E-04 0.121E-02 0.17 1.0 T 11 -155.8604569 -0.176320E-04 0.511E-03 0.17 2.0 T 12 -155.8604587 -0.180816E-05 0.358E-03 0.17 2.9 T 13 -155.8604599 -0.121263E-05 0.209E-03 0.17 4.9 T 14 -155.8604604 -0.465997E-06 0.112E-03 0.17 9.1 T 15 -155.8604605 -0.119651E-06 0.666E-04 0.17 15.3 T 16 -155.8604606 -0.445018E-07 0.379E-04 0.17 26.9 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.047 sec * total energy : -153.8989944 Eh change -0.1579578E-01 Eh gradient norm : 0.0372079 Eh/α predicted -0.1329713E-01 ( -15.82%) displ. norm : 0.3791761 α lambda -0.6616978E-02 maximum displ.: 0.1226977 α in ANC's #54, #55, #58, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.9087819 -0.155909E+03 0.165E-01 0.16 0.0 T 2 -155.9076334 0.114855E-02 0.215E-01 0.21 1.0 T 3 -155.8858709 0.217625E-01 0.398E-01 0.09 1.0 T 4 -155.9088669 -0.229961E-01 0.832E-02 0.18 1.0 T 5 -155.9091618 -0.294809E-03 0.523E-02 0.17 1.0 T 6 -155.9093145 -0.152785E-03 0.250E-02 0.16 1.0 T 7 -155.9093263 -0.117118E-04 0.639E-03 0.17 1.6 T 8 -155.9093290 -0.279518E-05 0.399E-03 0.16 2.6 T 9 -155.9093282 0.894255E-06 0.420E-03 0.16 2.4 T 10 -155.9093299 -0.176559E-05 0.156E-03 0.16 6.6 T 11 -155.9093300 -0.920148E-07 0.117E-03 0.16 8.7 T 12 -155.9093301 -0.117313E-06 0.710E-04 0.16 14.4 T 13 -155.9093302 -0.558406E-07 0.284E-04 0.16 35.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.047 sec * total energy : -153.9032337 Eh change -0.4239233E-02 Eh gradient norm : 0.0138438 Eh/α predicted -0.3795769E-02 ( -10.46%) displ. norm : 0.3582980 α lambda -0.2064834E-02 maximum displ.: 0.1426075 α in ANC's #11, #13, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.9169180 -0.155917E+03 0.162E-01 0.14 0.0 T 2 -155.9037196 0.131985E-01 0.416E-01 0.56 1.0 T 3 -155.9149902 -0.112706E-01 0.215E-01 0.28 1.0 T 4 -155.9187836 -0.379340E-02 0.749E-02 0.16 1.0 T 5 -155.9172276 0.155595E-02 0.119E-01 0.21 1.0 T 6 -155.9185958 -0.136819E-02 0.568E-02 0.14 1.0 T 7 -155.9189976 -0.401773E-03 0.259E-02 0.16 1.0 T 8 -155.9190822 -0.845917E-04 0.112E-02 0.16 1.0 T 9 -155.9190977 -0.154785E-04 0.472E-03 0.16 2.2 T 10 -155.9190997 -0.209046E-05 0.169E-03 0.17 6.0 T 11 -155.9190997 0.257773E-07 0.998E-04 0.17 10.2 T 12 -155.9190997 -0.334643E-08 0.793E-04 0.17 12.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.047 sec * total energy : -153.9047903 Eh change -0.1556609E-02 Eh gradient norm : 0.0124058 Eh/α predicted -0.1164962E-02 ( -25.16%) displ. norm : 0.4998154 α lambda -0.1758203E-02 maximum displ.: 0.2486782 α in ANC's #11, #13, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.9178506 -0.155918E+03 0.155E-01 0.16 0.0 T 2 -155.9087978 0.905286E-02 0.319E-01 0.41 1.0 T 3 -155.9166066 -0.780885E-02 0.217E-01 0.15 1.0 T 4 -155.9181338 -0.152719E-02 0.858E-02 0.20 1.0 T 5 -155.9100307 0.810313E-02 0.238E-01 0.11 1.0 T 6 -155.9187189 -0.868820E-02 0.433E-02 0.19 1.0 T 7 -155.9189418 -0.222909E-03 0.123E-02 0.17 1.0 T 8 -155.9189418 -0.341899E-07 0.921E-03 0.17 1.1 T 9 -155.9189517 -0.988483E-05 0.258E-03 0.17 4.0 T 10 -155.9189515 0.211924E-06 0.236E-03 0.17 4.3 T 11 -155.9189517 -0.231633E-06 0.151E-03 0.17 6.7 T 12 -155.9189521 -0.321340E-06 0.344E-04 0.17 29.6 T 13 -155.9189520 0.136753E-07 0.369E-04 0.17 27.7 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.047 sec * total energy : -153.9061518 Eh change -0.1361536E-02 Eh gradient norm : 0.0084280 Eh/α predicted -0.1098827E-02 ( -19.30%) displ. norm : 0.5851384 α lambda -0.1495175E-02 maximum displ.: 0.3142454 α in ANC's #11, #13, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.9152430 -0.155915E+03 0.157E-01 0.17 0.0 T 2 -155.9056844 0.955853E-02 0.347E-01 0.41 1.0 T 3 -155.9153894 -0.970498E-02 0.182E-01 0.16 1.0 T 4 -155.9161629 -0.773521E-03 0.564E-02 0.20 1.0 T 5 -155.9059525 0.102105E-01 0.257E-01 0.11 1.0 T 6 -155.9162532 -0.103007E-01 0.332E-02 0.20 1.0 T 7 -155.9163719 -0.118710E-03 0.104E-02 0.18 1.0 T 8 -155.9163745 -0.265392E-05 0.565E-03 0.18 1.8 T 9 -155.9163757 -0.116087E-05 0.187E-03 0.18 5.5 T 10 -155.9163750 0.665239E-06 0.242E-03 0.18 4.2 T 11 -155.9163755 -0.469798E-06 0.140E-03 0.18 7.3 T 12 -155.9163758 -0.277891E-06 0.279E-04 0.18 36.5 T 13 -155.9163758 0.124521E-07 0.325E-04 0.18 31.4 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.047 sec * total energy : -153.9074224 Eh change -0.1270603E-02 Eh gradient norm : 0.0093319 Eh/α predicted -0.1003556E-02 ( -21.02%) displ. norm : 0.6703343 α lambda -0.1647020E-02 maximum displ.: 0.3621677 α in ANC's #11, #13, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.9132047 -0.155913E+03 0.153E-01 0.19 0.0 T 2 -155.9052643 0.794044E-02 0.339E-01 0.39 1.0 T 3 -155.9137310 -0.846670E-02 0.154E-01 0.18 1.0 T 4 -155.9142598 -0.528808E-03 0.486E-02 0.20 1.0 T 5 -155.9124489 0.181086E-02 0.111E-01 0.16 1.0 T 6 -155.9141608 -0.171189E-02 0.335E-02 0.22 1.0 T 7 -155.9142955 -0.134656E-03 0.903E-03 0.19 1.1 T 8 -155.9142989 -0.347696E-05 0.416E-03 0.20 2.5 T 9 -155.9142991 -0.195977E-06 0.164E-03 0.20 6.2 T 10 -155.9142989 0.225211E-06 0.153E-03 0.20 6.7 T 11 -155.9142992 -0.286429E-06 0.649E-04 0.20 15.7 T 12 -155.9142992 -0.276628E-07 0.285E-04 0.20 35.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.047 sec * total energy : -153.9089178 Eh change -0.1495417E-02 Eh gradient norm : 0.0117050 Eh/α predicted -0.1193563E-02 ( -20.19%) displ. norm : 0.7482004 α lambda -0.1983833E-02 maximum displ.: 0.4060202 α in ANC's #11, #10, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.9116363 -0.155912E+03 0.190E-01 0.21 0.0 T 2 -155.8986977 0.129386E-01 0.495E-01 0.53 1.0 T 3 -155.9126771 -0.139794E-01 0.152E-01 0.31 1.0 T 4 -155.9135202 -0.843064E-03 0.666E-02 0.21 1.0 T 5 -155.9131666 0.353595E-03 0.923E-02 0.29 1.0 T 6 -155.9139306 -0.764002E-03 0.192E-02 0.22 1.0 T 7 -155.9139534 -0.227344E-04 0.837E-03 0.23 1.2 T 8 -155.9139552 -0.187429E-05 0.496E-03 0.23 2.1 T 9 -155.9139559 -0.656933E-06 0.207E-03 0.23 4.9 T 10 -155.9139558 0.938738E-07 0.117E-03 0.23 8.7 T 11 -155.9139559 -0.144296E-06 0.503E-04 0.23 20.3 T 12 -155.9139559 -0.156398E-07 0.326E-04 0.23 31.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.047 sec * total energy : -153.9107536 Eh change -0.1835772E-02 Eh gradient norm : 0.0120304 Eh/α predicted -0.1547221E-02 ( -15.72%) displ. norm : 0.8082529 α lambda -0.2270237E-02 maximum displ.: 0.4396729 α in ANC's #11, #10, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.9099210 -0.155910E+03 0.250E-01 0.24 0.0 T 2 -155.8870703 0.228508E-01 0.737E-01 0.76 1.0 T 3 -155.9110774 -0.240071E-01 0.209E-01 0.51 1.0 T 4 -155.9152380 -0.416061E-02 0.454E-02 0.33 1.0 T 5 -155.9152230 0.150077E-04 0.323E-02 0.30 1.0 T 6 -155.9152124 0.105758E-04 0.280E-02 0.30 1.0 T 7 -155.9152560 -0.436279E-04 0.782E-03 0.31 1.3 T 8 -155.9152562 -0.177785E-06 0.575E-03 0.31 1.8 T 9 -155.9152566 -0.360438E-06 0.272E-03 0.31 3.8 T 10 -155.9152573 -0.746981E-06 0.115E-03 0.31 8.9 T 11 -155.9152573 -0.121039E-07 0.843E-04 0.31 12.1 T 12 -155.9152573 -0.541976E-08 0.367E-04 0.31 27.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.047 sec * total energy : -153.9128797 Eh change -0.2126071E-02 Eh gradient norm : 0.0126177 Eh/α predicted -0.1876665E-02 ( -11.73%) displ. norm : 0.8461927 α lambda -0.2678155E-02 maximum displ.: 0.4590213 α in ANC's #11, #10, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.9074087 -0.155907E+03 0.328E-01 0.31 0.0 T 2 -155.8715770 0.358317E-01 0.101E+00 1.02 1.0 T 3 -155.9097900 -0.382130E-01 0.293E-01 0.75 1.0 T 4 -155.9177380 -0.794798E-02 0.583E-02 0.53 1.0 T 5 -155.9176581 0.798766E-04 0.555E-02 0.49 1.0 T 6 -155.9177180 -0.598684E-04 0.330E-02 0.49 1.0 T 7 -155.9177832 -0.652306E-04 0.150E-02 0.50 1.0 T 8 -155.9177845 -0.129970E-05 0.517E-03 0.50 2.0 T 9 -155.9177858 -0.125759E-05 0.283E-03 0.50 3.6 T 10 -155.9177859 -0.161075E-06 0.196E-03 0.50 5.2 T 11 -155.9177860 -0.455465E-07 0.973E-04 0.50 10.5 T 12 -155.9177860 -0.199369E-07 0.433E-04 0.50 23.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.047 sec * total energy : -153.9157161 Eh change -0.2836389E-02 Eh gradient norm : 0.0195904 Eh/α predicted -0.2297921E-02 ( -18.98%) displ. norm : 0.8248025 α lambda -0.3666401E-02 maximum displ.: 0.4479875 α in ANC's #11, #10, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.8997630 -0.155900E+03 0.401E-01 0.49 0.0 T 2 -155.8592334 0.405296E-01 0.117E+00 1.13 1.0 T 3 -155.9045818 -0.453484E-01 0.374E-01 0.94 1.0 T 4 -155.9147828 -0.102010E-01 0.105E-01 0.75 1.0 T 5 -155.9144662 0.316611E-03 0.107E-01 0.71 1.0 T 6 -155.9148633 -0.397053E-03 0.382E-02 0.70 1.0 T 7 -155.9148844 -0.211239E-04 0.253E-02 0.72 1.0 T 8 -155.9148925 -0.812715E-05 0.588E-03 0.71 1.7 T 9 -155.9148928 -0.328850E-06 0.642E-03 0.72 1.6 T 10 -155.9148931 -0.269574E-06 0.417E-03 0.72 2.4 T 11 -155.9148934 -0.332514E-06 0.130E-03 0.71 7.8 T 12 -155.9148935 -0.511847E-07 0.516E-04 0.71 19.8 T 13 -155.9148935 -0.100307E-07 0.432E-04 0.71 23.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.047 sec * total energy : -153.9210036 Eh change -0.5287521E-02 Eh gradient norm : 0.0412575 Eh/α predicted -0.3080337E-02 ( -41.74%) displ. norm : 0.6989294 α lambda -0.9216062E-02 maximum displ.: 0.3425428 α in ANC's #11, #10, #16, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.9048389 -0.155905E+03 0.429E-01 0.73 0.0 T 2 -155.8836719 0.211671E-01 0.986E-01 0.94 1.0 T 3 -155.9111373 -0.274655E-01 0.429E-01 0.87 1.0 T 4 -155.9187611 -0.762370E-02 0.249E-01 0.80 1.0 T 5 -155.9182970 0.464061E-03 0.162E-01 0.77 1.0 T 6 -155.9193340 -0.103699E-02 0.681E-02 0.76 1.0 T 7 -155.9193459 -0.119254E-04 0.409E-02 0.76 1.0 T 8 -155.9193644 -0.185218E-04 0.125E-02 0.76 1.0 T 9 -155.9193638 0.669369E-06 0.113E-02 0.76 1.0 T 10 -155.9193655 -0.171748E-05 0.625E-03 0.76 1.6 T 11 -155.9193661 -0.654841E-06 0.183E-03 0.76 5.6 T 12 -155.9193662 -0.121318E-06 0.585E-04 0.76 17.5 T 13 -155.9193663 -0.670440E-08 0.602E-04 0.76 16.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.047 sec * total energy : -153.9351264 Eh change -0.1412287E-01 Eh gradient norm : 0.0765852 Eh/α predicted -0.6859078E-02 ( -51.43%) displ. norm : 0.6856522 α lambda -0.2602959E-01 maximum displ.: 0.2427835 α in ANC's #11, #45, #16, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.9240564 -0.155924E+03 0.445E-01 0.63 0.0 T 2 -155.9011783 0.228782E-01 0.977E-01 0.76 1.0 T 3 -155.9235806 -0.224023E-01 0.600E-01 0.71 1.0 T 4 -155.9324414 -0.886085E-02 0.475E-01 0.66 1.0 T 5 -155.9352034 -0.276195E-02 0.184E-01 0.61 1.0 T 6 -155.9359878 -0.784442E-03 0.868E-02 0.62 1.0 T 7 -155.9360252 -0.374349E-04 0.443E-02 0.62 1.0 T 8 -155.9360561 -0.308925E-04 0.157E-02 0.62 1.0 T 9 -155.9360559 0.251376E-06 0.135E-02 0.62 1.0 T 10 -155.9360586 -0.274179E-05 0.652E-03 0.62 1.6 T 11 -155.9360592 -0.590793E-06 0.233E-03 0.62 4.4 T 12 -155.9360594 -0.210615E-06 0.103E-03 0.62 10.0 T 13 -155.9360594 -0.184619E-08 0.757E-04 0.62 13.5 T 14 -155.9360594 -0.506481E-08 0.201E-04 0.62 50.7 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.047 sec * total energy : -153.9602781 Eh change -0.2515169E-01 Eh gradient norm : 0.0914886 Eh/α predicted -0.1913334E-01 ( -23.93%) displ. norm : 0.5669135 α lambda -0.2626229E-01 maximum displ.: 0.2231889 α in ANC's #154, #176, #56, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.9555384 -0.155956E+03 0.726E-01 0.62 0.0 T 2 -155.9457938 0.974463E-02 0.136E+00 0.64 1.0 T 3 -155.9591860 -0.133922E-01 0.241E-01 0.67 1.0 T 4 -155.9588719 0.314147E-03 0.270E-01 0.64 1.0 T 5 -155.9594198 -0.547897E-03 0.635E-02 0.65 1.0 T 6 -155.9594753 -0.555466E-04 0.433E-02 0.67 1.0 T 7 -155.9595009 -0.256009E-04 0.173E-02 0.66 1.0 T 8 -155.9595025 -0.157638E-05 0.919E-03 0.66 1.1 T 9 -155.9595038 -0.132961E-05 0.592E-03 0.66 1.7 T 10 -155.9595041 -0.235957E-06 0.366E-03 0.66 2.8 T 11 -155.9595043 -0.175111E-06 0.150E-03 0.66 6.8 T 12 -155.9595043 -0.117839E-07 0.999E-04 0.66 10.2 T 13 -155.9595043 -0.151136E-07 0.479E-04 0.66 21.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.047 sec * total energy : -153.9498392 Eh change 0.1043890E-01 Eh gradient norm : 0.1724719 Eh/α predicted -0.1735145E-01 (-266.22%) displ. norm : 0.3590656 α lambda -0.5263361E-01 maximum displ.: 0.0980059 α in ANC's #89, #44, #91, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.9464460 -0.155946E+03 0.431E-01 0.78 0.0 T 2 -155.9423012 0.414489E-02 0.555E-01 0.66 1.0 T 3 -155.9489408 -0.663965E-02 0.211E-01 0.70 1.0 T 4 -155.9488113 0.129539E-03 0.263E-01 0.70 1.0 T 5 -155.9491284 -0.317146E-03 0.806E-02 0.69 1.0 T 6 -155.9492059 -0.774683E-04 0.361E-02 0.68 1.0 T 7 -155.9492293 -0.234015E-04 0.111E-02 0.68 1.0 T 8 -155.9492317 -0.243873E-05 0.476E-03 0.69 2.1 T 9 -155.9492323 -0.535047E-06 0.331E-03 0.69 3.1 T 10 -155.9492322 0.406692E-07 0.205E-03 0.69 5.0 T 11 -155.9492323 -0.110661E-06 0.117E-03 0.69 8.7 T 12 -155.9492323 -0.120858E-07 0.593E-04 0.69 17.2 T 13 -155.9492323 -0.307747E-08 0.373E-04 0.69 27.4 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.047 sec * total energy : -153.9624807 Eh change -0.1264148E-01 Eh gradient norm : 0.0919668 Eh/α predicted -0.2970964E-01 ( 135.02%) displ. norm : 0.5406046 α lambda -0.3426573E-01 maximum displ.: 0.1723943 α in ANC's #154, #176, #44, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.9134990 -0.155913E+03 0.692E-01 0.57 0.0 T 2 -155.8399344 0.735646E-01 0.194E+00 0.84 1.0 T 3 -155.9264069 -0.864725E-01 0.297E-01 0.74 1.0 T 4 -155.9288104 -0.240355E-02 0.238E-01 0.68 1.0 T 5 -155.9308314 -0.202095E-02 0.171E-01 0.69 1.0 T 6 -155.9312283 -0.396981E-03 0.577E-02 0.70 1.0 T 7 -155.9312529 -0.245655E-04 0.259E-02 0.71 1.0 T 8 -155.9312659 -0.129890E-04 0.106E-02 0.70 1.0 T 9 -155.9312649 0.102968E-05 0.780E-03 0.70 1.3 T 10 -155.9312666 -0.168235E-05 0.379E-03 0.70 2.7 T 11 -155.9312668 -0.285095E-06 0.226E-03 0.70 4.5 T 12 -155.9312669 -0.681841E-07 0.130E-03 0.70 7.9 T 13 -155.9312669 -0.152709E-07 0.831E-04 0.70 12.3 T 14 -155.9312669 -0.897745E-08 0.305E-04 0.70 33.5 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.047 sec * total energy : -153.9642092 Eh change -0.1728440E-02 Eh gradient norm : 0.1024981 Eh/α predicted -0.2213993E-01 (1180.92%) displ. norm : 0.2889011 α lambda -0.1993945E-01 maximum displ.: 0.1107607 α in ANC's #44, #154, #176, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.9531643 -0.155953E+03 0.330E-01 0.73 0.0 T 2 -155.9445595 0.860475E-02 0.753E-01 0.66 1.0 T 3 -155.9553431 -0.107835E-01 0.996E-02 0.69 1.0 T 4 -155.9551451 0.197910E-03 0.103E-01 0.70 1.0 T 5 -155.9553908 -0.245637E-03 0.382E-02 0.69 1.0 T 6 -155.9554054 -0.145950E-04 0.193E-02 0.69 1.0 T 7 -155.9554065 -0.109754E-05 0.607E-03 0.69 1.7 T 8 -155.9554070 -0.500047E-06 0.360E-03 0.69 2.8 T 9 -155.9554071 -0.102275E-06 0.233E-03 0.69 4.4 T 10 -155.9554071 -0.239978E-07 0.162E-03 0.69 6.3 T 11 -155.9554071 -0.299248E-07 0.552E-04 0.69 18.5 T 12 -155.9554071 0.713385E-10 0.439E-04 0.69 23.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.047 sec * total energy : -153.9756295 Eh change -0.1142030E-01 Eh gradient norm : 0.0274413 Eh/α predicted -0.1080190E-01 ( -5.41%) displ. norm : 0.4911058 α lambda -0.4667048E-02 maximum displ.: 0.2482220 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.9612269 -0.155961E+03 0.210E-01 0.69 0.0 T 2 -155.9612446 -0.176414E-04 0.300E-01 0.71 1.0 T 3 -155.9615991 -0.354555E-03 0.700E-02 0.71 1.0 T 4 -155.9615802 0.189120E-04 0.536E-02 0.71 1.0 T 5 -155.9616150 -0.348030E-04 0.449E-02 0.72 1.0 T 6 -155.9616259 -0.108224E-04 0.722E-03 0.72 1.4 T 7 -155.9616264 -0.523955E-06 0.442E-03 0.72 2.3 T 8 -155.9616266 -0.213243E-06 0.191E-03 0.71 5.3 T 9 -155.9616266 -0.118890E-07 0.119E-03 0.71 8.6 T 10 -155.9616266 -0.411820E-07 0.701E-04 0.71 14.6 T 11 -155.9616266 -0.341186E-08 0.329E-04 0.71 31.0 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.048 sec * total energy : -153.9771589 Eh change -0.1529457E-02 Eh gradient norm : 0.0297548 Eh/α predicted -0.2896364E-02 ( 89.37%) displ. norm : 0.4440981 α lambda -0.5790181E-02 maximum displ.: 0.1448187 α in ANC's #17, #12, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.9723197 -0.155972E+03 0.153E-01 0.69 0.0 T 2 -155.9722643 0.554362E-04 0.165E-01 0.70 1.0 T 3 -155.9725299 -0.265625E-03 0.888E-02 0.69 1.0 T 4 -155.9725638 -0.339103E-04 0.500E-02 0.69 1.0 T 5 -155.9725744 -0.105700E-04 0.308E-02 0.70 1.0 T 6 -155.9725812 -0.684140E-05 0.717E-03 0.70 1.4 T 7 -155.9725821 -0.930613E-06 0.373E-03 0.70 2.7 T 8 -155.9725823 -0.123463E-06 0.146E-03 0.70 7.0 T 9 -155.9725823 -0.137011E-07 0.859E-04 0.70 11.9 T 10 -155.9725823 -0.290136E-07 0.348E-04 0.70 29.3 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.047 sec * total energy : -153.9797983 Eh change -0.2639398E-02 Eh gradient norm : 0.0317838 Eh/α predicted -0.3466094E-02 ( 31.32%) displ. norm : 0.3177611 α lambda -0.2533061E-02 maximum displ.: 0.1446954 α in ANC's #11, #6, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.9716959 -0.155972E+03 0.103E-01 0.69 0.0 T 2 -155.9715571 0.138774E-03 0.170E-01 0.70 1.0 T 3 -155.9717590 -0.201829E-03 0.444E-02 0.70 1.0 T 4 -155.9717591 -0.114317E-06 0.339E-02 0.70 1.0 T 5 -155.9717643 -0.525339E-05 0.972E-03 0.70 1.1 T 6 -155.9717654 -0.110070E-05 0.414E-03 0.70 2.5 T 7 -155.9717657 -0.286733E-06 0.148E-03 0.70 6.9 T 8 -155.9717658 -0.456842E-07 0.107E-03 0.70 9.6 T 9 -155.9717658 -0.383031E-08 0.589E-04 0.70 17.3 T 10 -155.9717658 -0.652730E-08 0.203E-04 0.70 50.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.048 sec * total energy : -153.9814914 Eh change -0.1693061E-02 Eh gradient norm : 0.0159788 Eh/α predicted -0.1394416E-02 ( -17.64%) displ. norm : 0.6138077 α lambda -0.2987729E-02 maximum displ.: 0.2649843 α in ANC's #12, #16, #13, ... * RMSD in coord.: 0.7734724 α energy gain -0.9829275E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9769701567676596E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010128 0.010160 0.010252 0.010436 0.010468 0.010710 0.010739 0.010826 0.011088 0.011218 0.011591 Highest eigenvalues 2.171280 2.243292 2.267401 2.283415 2.303319 2.317071 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.9752592 -0.155975E+03 0.158E-01 0.73 0.0 T 2 -155.9749105 0.348723E-03 0.155E-01 0.64 1.0 T 3 -155.9756732 -0.762707E-03 0.119E-01 0.68 1.0 T 4 -155.9759148 -0.241640E-03 0.801E-02 0.67 1.0 T 5 -155.9759185 -0.365807E-05 0.371E-02 0.66 1.0 T 6 -155.9759564 -0.379068E-04 0.899E-03 0.66 1.1 T 7 -155.9759579 -0.145500E-05 0.529E-03 0.66 1.9 T 8 -155.9759585 -0.624252E-06 0.231E-03 0.66 4.4 T 9 -155.9759587 -0.188061E-06 0.117E-03 0.66 8.8 T 10 -155.9759587 -0.549565E-08 0.682E-04 0.66 15.0 T 11 -155.9759587 -0.558603E-08 0.211E-04 0.66 48.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -153.9823007 Eh change -0.8093485E-03 Eh gradient norm : 0.0248158 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2245189 α lambda -0.1828455E-02 maximum displ.: 0.0867039 α in ANC's #12, #17, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.9771106 -0.155977E+03 0.836E-02 0.65 0.0 T 2 -155.9771169 -0.629762E-05 0.890E-02 0.68 1.0 T 3 -155.9771781 -0.612013E-04 0.388E-02 0.67 1.0 T 4 -155.9771688 0.920572E-05 0.293E-02 0.67 1.0 T 5 -155.9771837 -0.148855E-04 0.679E-03 0.67 1.5 T 6 -155.9771839 -0.211736E-06 0.369E-03 0.67 2.8 T 7 -155.9771841 -0.199998E-06 0.178E-03 0.67 5.7 T 8 -155.9771842 -0.559381E-07 0.123E-03 0.67 8.3 T 9 -155.9771842 -0.590018E-08 0.324E-04 0.67 31.5 T 10 -155.9771842 -0.145394E-08 0.145E-04 0.67 70.2 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.047 sec * total energy : -153.9836044 Eh change -0.1303692E-02 Eh gradient norm : 0.0088726 Eh/α predicted -0.9603161E-03 ( -26.34%) displ. norm : 0.3732723 α lambda -0.1263338E-02 maximum displ.: 0.1535274 α in ANC's #12, #17, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.9772373 -0.155977E+03 0.104E-01 0.66 0.0 T 2 -155.9772175 0.198407E-04 0.130E-01 0.69 1.0 T 3 -155.9773125 -0.950753E-04 0.430E-02 0.68 1.0 T 4 -155.9772983 0.142636E-04 0.373E-02 0.68 1.0 T 5 -155.9773170 -0.187765E-04 0.136E-02 0.68 1.0 T 6 -155.9773192 -0.219564E-05 0.438E-03 0.68 2.3 T 7 -155.9773197 -0.479246E-06 0.244E-03 0.68 4.2 T 8 -155.9773197 -0.159997E-07 0.866E-04 0.68 11.8 T 9 -155.9773197 -0.982121E-08 0.370E-04 0.68 27.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -153.9845071 Eh change -0.9026610E-03 Eh gradient norm : 0.0088766 Eh/α predicted -0.7199864E-03 ( -20.24%) displ. norm : 0.4520018 α lambda -0.9344983E-03 maximum displ.: 0.1968299 α in ANC's #12, #4, #17, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.9768668 -0.155977E+03 0.935E-02 0.68 0.0 T 2 -155.9768443 0.225134E-04 0.109E-01 0.70 1.0 T 3 -155.9769025 -0.582282E-04 0.454E-02 0.69 1.0 T 4 -155.9768927 0.974140E-05 0.389E-02 0.69 1.0 T 5 -155.9769078 -0.150689E-04 0.116E-02 0.69 1.0 T 6 -155.9769097 -0.188695E-05 0.355E-03 0.69 2.9 T 7 -155.9769099 -0.238430E-06 0.174E-03 0.69 5.9 T 8 -155.9769099 -0.969823E-08 0.838E-04 0.69 12.2 T 9 -155.9769100 -0.144516E-07 0.296E-04 0.69 34.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -153.9852737 Eh change -0.7666525E-03 Eh gradient norm : 0.0116501 Eh/α predicted -0.5627158E-03 ( -26.60%) displ. norm : 0.5923233 α lambda -0.1121754E-02 maximum displ.: 0.2644499 α in ANC's #4, #12, #17, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.9769395 -0.155977E+03 0.108E-01 0.70 0.0 T 2 -155.9769276 0.118829E-04 0.113E-01 0.71 1.0 T 3 -155.9769639 -0.362888E-04 0.547E-02 0.70 1.0 T 4 -155.9769561 0.778565E-05 0.316E-02 0.71 1.0 T 5 -155.9769694 -0.132603E-04 0.780E-03 0.71 1.3 T 6 -155.9769703 -0.910735E-06 0.352E-03 0.71 2.9 T 7 -155.9769704 -0.122060E-06 0.243E-03 0.71 4.2 T 8 -155.9769704 -0.475620E-08 0.886E-04 0.71 11.5 T 9 -155.9769704 -0.246152E-07 0.361E-04 0.71 28.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.047 sec * total energy : -153.9862185 Eh change -0.9447688E-03 Eh gradient norm : 0.0102970 Eh/α predicted -0.7576595E-03 ( -19.80%) displ. norm : 0.6296630 α lambda -0.1091265E-02 maximum displ.: 0.3058191 α in ANC's #4, #12, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.9784674 -0.155978E+03 0.104E-01 0.72 0.0 T 2 -155.9784632 0.423042E-05 0.921E-02 0.71 1.0 T 3 -155.9784854 -0.222437E-04 0.584E-02 0.71 1.0 T 4 -155.9784868 -0.132542E-05 0.248E-02 0.72 1.0 T 5 -155.9784940 -0.727084E-05 0.687E-03 0.72 1.5 T 6 -155.9784947 -0.721878E-06 0.283E-03 0.71 3.6 T 7 -155.9784948 -0.806153E-08 0.310E-03 0.71 3.3 T 8 -155.9784948 -0.693075E-07 0.666E-04 0.71 15.3 T 9 -155.9784948 -0.125040E-07 0.335E-04 0.71 30.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -153.9871068 Eh change -0.8883308E-03 Eh gradient norm : 0.0072965 Eh/α predicted -0.7619637E-03 ( -14.23%) displ. norm : 0.6211717 α lambda -0.8131460E-03 maximum displ.: 0.3193877 α in ANC's #4, #12, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.9797176 -0.155980E+03 0.957E-02 0.72 0.0 T 2 -155.9797168 0.785645E-06 0.771E-02 0.72 1.0 T 3 -155.9797262 -0.939275E-05 0.593E-02 0.72 1.0 T 4 -155.9797314 -0.528031E-05 0.245E-02 0.72 1.0 T 5 -155.9797375 -0.603331E-05 0.574E-03 0.72 1.8 T 6 -155.9797381 -0.585998E-06 0.229E-03 0.72 4.5 T 7 -155.9797381 -0.185179E-07 0.243E-03 0.72 4.2 T 8 -155.9797382 -0.724476E-07 0.612E-04 0.72 16.7 T 9 -155.9797382 -0.921580E-08 0.228E-04 0.72 44.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.047 sec * total energy : -153.9877699 Eh change -0.6630465E-03 Eh gradient norm : 0.0069766 Eh/α predicted -0.5634565E-03 ( -15.02%) displ. norm : 0.5879140 α lambda -0.6374543E-03 maximum displ.: 0.3155625 α in ANC's #4, #12, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.9811245 -0.155981E+03 0.856E-02 0.72 0.0 T 2 -155.9811254 -0.905532E-06 0.649E-02 0.73 1.0 T 3 -155.9811207 0.471818E-05 0.656E-02 0.73 1.0 T 4 -155.9811311 -0.103878E-04 0.264E-02 0.73 1.0 T 5 -155.9811388 -0.774980E-05 0.451E-03 0.73 2.3 T 6 -155.9811392 -0.429875E-06 0.178E-03 0.73 5.7 T 7 -155.9811393 -0.288598E-07 0.163E-03 0.73 6.3 T 8 -155.9811393 -0.417545E-07 0.774E-04 0.73 13.2 T 9 -155.9811393 -0.117563E-07 0.269E-04 0.73 37.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -153.9883116 Eh change -0.5416829E-03 Eh gradient norm : 0.0070215 Eh/α predicted -0.4289042E-03 ( -20.82%) displ. norm : 0.6117972 α lambda -0.6441633E-03 maximum displ.: 0.3366069 α in ANC's #4, #12, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.9826937 -0.155983E+03 0.882E-02 0.73 0.0 T 2 -155.9826904 0.331633E-05 0.682E-02 0.73 1.0 T 3 -155.9826733 0.170693E-04 0.778E-02 0.73 1.0 T 4 -155.9827050 -0.316342E-04 0.249E-02 0.73 1.0 T 5 -155.9827136 -0.857215E-05 0.720E-03 0.73 1.4 T 6 -155.9827140 -0.457087E-06 0.233E-03 0.73 4.4 T 7 -155.9827141 -0.129166E-06 0.182E-03 0.73 5.6 T 8 -155.9827141 -0.803374E-08 0.802E-04 0.73 12.7 T 9 -155.9827142 -0.119655E-07 0.399E-04 0.73 25.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -153.9888739 Eh change -0.5623455E-03 Eh gradient norm : 0.0065963 Eh/α predicted -0.4426357E-03 ( -21.29%) displ. norm : 0.6692301 α lambda -0.7067495E-03 maximum displ.: 0.3722922 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.9839527 -0.155984E+03 0.991E-02 0.73 0.0 T 2 -155.9839286 0.240138E-04 0.859E-02 0.75 1.0 T 3 -155.9839398 -0.111642E-04 0.809E-02 0.74 1.0 T 4 -155.9839735 -0.337216E-04 0.387E-02 0.74 1.0 T 5 -155.9839906 -0.170494E-04 0.987E-03 0.74 1.0 T 6 -155.9839919 -0.128391E-05 0.292E-03 0.74 3.5 T 7 -155.9839921 -0.196443E-06 0.175E-03 0.74 5.8 T 8 -155.9839921 -0.227308E-07 0.126E-03 0.74 8.1 T 9 -155.9839921 -0.376291E-07 0.556E-04 0.74 18.4 T 10 -155.9839921 -0.313946E-08 0.291E-04 0.74 35.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.048 sec * total energy : -153.9894851 Eh change -0.6112332E-03 Eh gradient norm : 0.0064639 Eh/α predicted -0.5116413E-03 ( -16.29%) displ. norm : 0.7056853 α lambda -0.6986701E-03 maximum displ.: 0.3883432 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.9836829 -0.155984E+03 0.108E-01 0.74 0.0 T 2 -155.9836327 0.502378E-04 0.104E-01 0.76 1.0 T 3 -155.9836984 -0.657623E-04 0.787E-02 0.75 1.0 T 4 -155.9837184 -0.199699E-04 0.510E-02 0.74 1.0 T 5 -155.9837406 -0.222002E-04 0.111E-02 0.75 1.0 T 6 -155.9837431 -0.244152E-05 0.371E-03 0.75 2.8 T 7 -155.9837433 -0.224678E-06 0.210E-03 0.75 4.9 T 8 -155.9837433 -0.126102E-07 0.116E-03 0.75 8.8 T 9 -155.9837433 -0.410689E-07 0.696E-04 0.75 14.7 T 10 -155.9837433 -0.201027E-08 0.389E-04 0.75 26.2 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.047 sec * total energy : -153.9900762 Eh change -0.5911114E-03 Eh gradient norm : 0.0065712 Eh/α predicted -0.5233037E-03 ( -11.47%) displ. norm : 0.6883654 α lambda -0.6044640E-03 maximum displ.: 0.3687251 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.9839347 -0.155984E+03 0.108E-01 0.75 0.0 T 2 -155.9838625 0.722095E-04 0.120E-01 0.77 1.0 T 3 -155.9839892 -0.126680E-03 0.687E-02 0.76 1.0 T 4 -155.9839882 0.103261E-05 0.539E-02 0.75 1.0 T 5 -155.9840111 -0.229491E-04 0.120E-02 0.76 1.0 T 6 -155.9840150 -0.391539E-05 0.428E-03 0.76 2.4 T 7 -155.9840152 -0.202030E-06 0.229E-03 0.76 4.5 T 8 -155.9840153 -0.468918E-07 0.105E-03 0.76 9.7 T 9 -155.9840153 -0.275565E-07 0.713E-04 0.76 14.3 T 10 -155.9840153 -0.324090E-08 0.410E-04 0.76 24.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.048 sec * total energy : -153.9905641 Eh change -0.4878808E-03 Eh gradient norm : 0.0067736 Eh/α predicted -0.4454616E-03 ( -8.69%) displ. norm : 0.6524490 α lambda -0.4755612E-03 maximum displ.: 0.3403630 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.9802317 -0.155980E+03 0.103E-01 0.77 0.0 T 2 -155.9801931 0.385619E-04 0.107E-01 0.78 1.0 T 3 -155.9802687 -0.755850E-04 0.701E-02 0.77 1.0 T 4 -155.9802647 0.395142E-05 0.458E-02 0.77 1.0 T 5 -155.9802910 -0.262200E-04 0.111E-02 0.77 1.0 T 6 -155.9802944 -0.346942E-05 0.388E-03 0.77 2.6 T 7 -155.9802946 -0.200906E-06 0.233E-03 0.77 4.4 T 8 -155.9802947 -0.480309E-07 0.883E-04 0.77 11.6 T 9 -155.9802947 -0.105163E-07 0.575E-04 0.77 17.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.047 sec * total energy : -153.9909286 Eh change -0.3645189E-03 Eh gradient norm : 0.0073536 Eh/α predicted -0.3390023E-03 ( -7.00%) displ. norm : 0.5639548 α lambda -0.4991858E-03 maximum displ.: 0.2553621 α in ANC's #4, #9, #14, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.9888074 -0.155989E+03 0.897E-02 0.76 0.0 T 2 -155.9887601 0.473419E-04 0.122E-01 0.77 1.0 T 3 -155.9889020 -0.141908E-03 0.476E-02 0.77 1.0 T 4 -155.9888907 0.112763E-04 0.423E-02 0.76 1.0 T 5 -155.9889069 -0.161937E-04 0.128E-02 0.77 1.0 T 6 -155.9889129 -0.596077E-05 0.437E-03 0.77 2.3 T 7 -155.9889131 -0.238417E-06 0.242E-03 0.77 4.2 T 8 -155.9889132 -0.462761E-07 0.927E-04 0.77 11.0 T 9 -155.9889132 -0.156927E-07 0.541E-04 0.77 18.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -153.9912037 Eh change -0.2750341E-03 Eh gradient norm : 0.0085215 Eh/α predicted -0.3289754E-03 ( 19.61%) displ. norm : 0.4718185 α lambda -0.3915840E-03 maximum displ.: 0.2246841 α in ANC's #4, #9, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.9839061 -0.155984E+03 0.790E-02 0.79 0.0 T 2 -155.9839058 0.292091E-06 0.732E-02 0.79 1.0 T 3 -155.9839252 -0.193449E-04 0.575E-02 0.78 1.0 T 4 -155.9839198 0.536303E-05 0.180E-02 0.78 1.0 T 5 -155.9839366 -0.167809E-04 0.899E-03 0.78 1.1 T 6 -155.9839381 -0.150985E-05 0.297E-03 0.78 3.4 T 7 -155.9839382 -0.150947E-06 0.169E-03 0.78 6.0 T 8 -155.9839383 -0.376025E-08 0.961E-04 0.78 10.6 T 9 -155.9839383 -0.144556E-07 0.617E-04 0.78 16.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.048 sec * total energy : -153.9914572 Eh change -0.2535458E-03 Eh gradient norm : 0.0069530 Eh/α predicted -0.2393793E-03 ( -5.59%) displ. norm : 0.3374494 α lambda -0.2158369E-03 maximum displ.: 0.1418880 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.9848889 -0.155985E+03 0.525E-02 0.79 0.0 T 2 -155.9848923 -0.340576E-05 0.551E-02 0.79 1.0 T 3 -155.9849136 -0.212120E-04 0.328E-02 0.79 1.0 T 4 -155.9849047 0.887356E-05 0.149E-02 0.79 1.0 T 5 -155.9849160 -0.113180E-04 0.755E-03 0.79 1.4 T 6 -155.9849170 -0.986794E-06 0.239E-03 0.79 4.3 T 7 -155.9849171 -0.105186E-06 0.119E-03 0.79 8.6 T 8 -155.9849171 -0.511116E-08 0.793E-04 0.79 12.9 T 9 -155.9849171 -0.828354E-08 0.440E-04 0.79 23.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -153.9916005 Eh change -0.1432828E-03 Eh gradient norm : 0.0063550 Eh/α predicted -0.1202107E-03 ( -16.10%) displ. norm : 0.3501586 α lambda -0.2005505E-03 maximum displ.: 0.1346258 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.9860540 -0.155986E+03 0.558E-02 0.79 0.0 T 2 -155.9860566 -0.261802E-05 0.538E-02 0.79 1.0 T 3 -155.9860729 -0.163181E-04 0.356E-02 0.79 1.0 T 4 -155.9860665 0.641293E-05 0.144E-02 0.79 1.0 T 5 -155.9860761 -0.963948E-05 0.631E-03 0.79 1.6 T 6 -155.9860767 -0.584783E-06 0.255E-03 0.79 4.0 T 7 -155.9860768 -0.119668E-06 0.144E-03 0.79 7.1 T 8 -155.9860768 -0.498679E-08 0.708E-04 0.79 14.4 T 9 -155.9860768 -0.893112E-08 0.402E-04 0.79 25.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -153.9917249 Eh change -0.1243547E-03 Eh gradient norm : 0.0054474 Eh/α predicted -0.1125702E-03 ( -9.48%) displ. norm : 0.1951394 α lambda -0.1099098E-03 maximum displ.: 0.0700536 α in ANC's #5, #3, #11, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.9881108 -0.155988E+03 0.314E-02 0.79 0.0 T 2 -155.9881128 -0.195808E-05 0.289E-02 0.79 1.0 T 3 -155.9881172 -0.446134E-05 0.210E-02 0.79 1.0 T 4 -155.9881157 0.146729E-05 0.999E-03 0.79 1.0 T 5 -155.9881184 -0.268305E-05 0.367E-03 0.79 2.8 T 6 -155.9881186 -0.129820E-06 0.170E-03 0.79 6.0 T 7 -155.9881186 -0.561616E-07 0.730E-04 0.79 14.0 T 8 -155.9881186 -0.218540E-08 0.442E-04 0.79 23.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -153.9917998 Eh change -0.7493189E-04 Eh gradient norm : 0.0042363 Eh/α predicted -0.5704887E-04 ( -23.87%) displ. norm : 0.2145321 α lambda -0.9135203E-04 maximum displ.: 0.0848176 α in ANC's #3, #5, #11, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.9881502 -0.155988E+03 0.355E-02 0.79 0.0 T 2 -155.9881519 -0.167885E-05 0.270E-02 0.79 1.0 T 3 -155.9881509 0.100010E-05 0.307E-02 0.78 1.0 T 4 -155.9881540 -0.313776E-05 0.111E-02 0.78 1.0 T 5 -155.9881565 -0.243402E-05 0.384E-03 0.78 2.7 T 6 -155.9881566 -0.152222E-06 0.156E-03 0.78 6.6 T 7 -155.9881567 -0.351743E-07 0.685E-04 0.78 14.9 T 8 -155.9881567 -0.313105E-08 0.426E-04 0.78 24.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -153.9918661 Eh change -0.6634439E-04 Eh gradient norm : 0.0039126 Eh/α predicted -0.4778260E-04 ( -27.98%) displ. norm : 0.2016792 α lambda -0.8714736E-04 maximum displ.: 0.0980363 α in ANC's #3, #5, #19, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.9885585 -0.155989E+03 0.346E-02 0.78 0.0 T 2 -155.9885542 0.432049E-05 0.265E-02 0.78 1.0 T 3 -155.9885443 0.986762E-05 0.378E-02 0.78 1.0 T 4 -155.9885583 -0.139454E-04 0.126E-02 0.78 1.0 T 5 -155.9885654 -0.710889E-05 0.379E-03 0.78 2.7 T 6 -155.9885658 -0.365546E-06 0.152E-03 0.78 6.7 T 7 -155.9885658 -0.224317E-07 0.850E-04 0.78 12.0 T 8 -155.9885658 -0.457004E-08 0.338E-04 0.78 30.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -153.9919259 Eh change -0.5976776E-04 Eh gradient norm : 0.0035475 Eh/α predicted -0.4534713E-04 ( -24.13%) displ. norm : 0.1710333 α lambda -0.6383334E-04 maximum displ.: 0.0908684 α in ANC's #3, #19, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.9878906 -0.155988E+03 0.311E-02 0.78 0.0 T 2 -155.9878830 0.763462E-05 0.275E-02 0.78 1.0 T 3 -155.9878873 -0.429365E-05 0.277E-02 0.78 1.0 T 4 -155.9878925 -0.518608E-05 0.131E-02 0.77 1.0 T 5 -155.9878964 -0.387233E-05 0.356E-03 0.78 2.9 T 6 -155.9878966 -0.267903E-06 0.141E-03 0.78 7.3 T 7 -155.9878966 -0.209291E-07 0.645E-04 0.78 15.8 T 8 -155.9878967 -0.220552E-08 0.312E-04 0.78 32.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -153.9919667 Eh change -0.4083365E-04 Eh gradient norm : 0.0039163 Eh/α predicted -0.3285412E-04 ( -19.54%) displ. norm : 0.1398745 α lambda -0.5429588E-04 maximum displ.: 0.0826492 α in ANC's #3, #7, #19, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.9889002 -0.155989E+03 0.236E-02 0.77 0.0 T 2 -155.9888968 0.346880E-05 0.205E-02 0.77 1.0 T 3 -155.9888985 -0.170264E-05 0.204E-02 0.77 1.0 T 4 -155.9889015 -0.306074E-05 0.104E-02 0.77 1.0 T 5 -155.9889032 -0.169007E-05 0.231E-03 0.77 4.4 T 6 -155.9889033 -0.976277E-07 0.865E-04 0.77 11.8 T 7 -155.9889033 -0.692634E-08 0.597E-04 0.77 17.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -153.9920019 Eh change -0.3517850E-04 Eh gradient norm : 0.0038542 Eh/α predicted -0.2767974E-04 ( -21.32%) displ. norm : 0.1453604 α lambda -0.5058002E-04 maximum displ.: 0.0847944 α in ANC's #3, #7, #14, ... * RMSD in coord.: 0.8459547 α energy gain -0.1051055E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9345097544378223E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010148 0.010256 0.010441 0.010554 0.010608 0.010817 0.010877 0.010981 0.011197 0.011526 0.011814 Highest eigenvalues 2.165980 2.265286 2.270009 2.284904 2.307764 2.319715 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.9882070 -0.155988E+03 0.240E-02 0.77 0.0 T 2 -155.9882069 0.117711E-06 0.210E-02 0.77 1.0 T 3 -155.9882078 -0.841295E-06 0.171E-02 0.77 1.0 T 4 -155.9882082 -0.425046E-06 0.897E-03 0.77 1.1 T 5 -155.9882090 -0.805831E-06 0.215E-03 0.77 4.7 T 6 -155.9882091 -0.544715E-07 0.817E-04 0.77 12.5 T 7 -155.9882091 -0.126459E-07 0.531E-04 0.77 19.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.048 sec * total energy : -153.9920397 Eh change -0.3776214E-04 Eh gradient norm : 0.0035712 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0378984 α lambda -0.3204171E-04 maximum displ.: 0.0142856 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.9885290 -0.155989E+03 0.946E-03 0.77 0.0 T 2 -155.9885281 0.902153E-06 0.753E-03 0.77 1.4 T 3 -155.9885279 0.209982E-06 0.948E-03 0.77 1.1 T 4 -155.9885292 -0.128166E-05 0.421E-03 0.77 2.4 T 5 -155.9885297 -0.527118E-06 0.129E-03 0.77 7.9 T 6 -155.9885297 -0.261080E-07 0.481E-04 0.77 21.2 T 7 -155.9885297 -0.372228E-08 0.222E-04 0.77 45.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -153.9920679 Eh change -0.2821002E-04 Eh gradient norm : 0.0020248 Eh/α predicted -0.1747336E-04 ( -38.06%) displ. norm : 0.1133562 α lambda -0.6175519E-04 maximum displ.: 0.0459948 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -155.9887687 -0.155989E+03 0.215E-02 0.77 0.0 T 2 -155.9887651 0.356633E-05 0.181E-02 0.77 1.0 T 3 -155.9887662 -0.106448E-05 0.194E-02 0.77 1.0 T 4 -155.9887702 -0.402850E-05 0.106E-02 0.77 1.0 T 5 -155.9887718 -0.165263E-05 0.322E-03 0.77 3.2 T 6 -155.9887720 -0.183435E-06 0.109E-03 0.77 9.3 T 7 -155.9887720 -0.149287E-07 0.563E-04 0.77 18.1 T 8 -155.9887720 0.543707E-09 0.333E-04 0.77 30.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.048 sec * total energy : -153.9921084 Eh change -0.4050842E-04 Eh gradient norm : 0.0019379 Eh/α predicted -0.3127586E-04 ( -22.79%) displ. norm : 0.1489949 α lambda -0.2853738E-04 maximum displ.: 0.0642504 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -155.9886280 -0.155989E+03 0.241E-02 0.77 0.0 T 2 -155.9886271 0.896804E-06 0.171E-02 0.77 1.0 T 3 -155.9886219 0.519137E-05 0.225E-02 0.77 1.0 T 4 -155.9886298 -0.785832E-05 0.107E-02 0.77 1.0 T 5 -155.9886309 -0.117203E-05 0.312E-03 0.77 3.3 T 6 -155.9886311 -0.158207E-06 0.983E-04 0.77 10.4 T 7 -155.9886311 -0.823076E-08 0.669E-04 0.77 15.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -153.9921394 Eh change -0.3098544E-04 Eh gradient norm : 0.0031838 Eh/α predicted -0.1459661E-04 ( -52.89%) displ. norm : 0.1209280 α lambda -0.3492619E-04 maximum displ.: 0.0538327 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -155.9885664 -0.155989E+03 0.181E-02 0.77 0.0 T 2 -155.9885667 -0.285306E-06 0.130E-02 0.77 1.0 T 3 -155.9885660 0.708657E-06 0.154E-02 0.77 1.0 T 4 -155.9885671 -0.108871E-05 0.585E-03 0.77 1.7 T 5 -155.9885676 -0.467747E-06 0.182E-03 0.77 5.6 T 6 -155.9885676 -0.404150E-07 0.635E-04 0.77 16.1 T 7 -155.9885676 -0.394979E-08 0.521E-04 0.77 19.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -153.9921696 Eh change -0.3026929E-04 Eh gradient norm : 0.0027398 Eh/α predicted -0.1772156E-04 ( -41.45%) displ. norm : 0.2651189 α lambda -0.6853828E-04 maximum displ.: 0.1192745 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -155.9882440 -0.155988E+03 0.388E-02 0.77 0.0 T 2 -155.9882462 -0.216162E-05 0.269E-02 0.76 1.0 T 3 -155.9882447 0.152917E-05 0.306E-02 0.76 1.0 T 4 -155.9882471 -0.247525E-05 0.767E-03 0.76 1.3 T 5 -155.9882484 -0.131611E-05 0.326E-03 0.76 3.1 T 6 -155.9882485 -0.657027E-07 0.104E-03 0.76 9.8 T 7 -155.9882485 0.203150E-08 0.105E-03 0.76 9.7 T 8 -155.9882485 -0.129887E-07 0.440E-04 0.76 23.2 T 9 -155.9882485 -0.181564E-08 0.199E-04 0.76 51.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -153.9922207 Eh change -0.5104126E-04 Eh gradient norm : 0.0021303 Eh/α predicted -0.3675607E-04 ( -27.99%) displ. norm : 0.2577299 α lambda -0.4805012E-04 maximum displ.: 0.1181938 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -155.9879560 -0.155988E+03 0.366E-02 0.76 0.0 T 2 -155.9879579 -0.189184E-05 0.243E-02 0.76 1.0 T 3 -155.9879548 0.303988E-05 0.316E-02 0.76 1.0 T 4 -155.9879584 -0.358508E-05 0.747E-03 0.76 1.4 T 5 -155.9879595 -0.109058E-05 0.296E-03 0.76 3.4 T 6 -155.9879596 -0.741489E-07 0.105E-03 0.76 9.8 T 7 -155.9879596 -0.920352E-08 0.929E-04 0.76 11.0 T 8 -155.9879596 -0.574099E-08 0.366E-04 0.76 27.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.048 sec * total energy : -153.9922581 Eh change -0.3742342E-04 Eh gradient norm : 0.0025319 Eh/α predicted -0.2562224E-04 ( -31.53%) displ. norm : 0.2616218 α lambda -0.4857717E-04 maximum displ.: 0.1218530 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -155.9880067 -0.155988E+03 0.358E-02 0.76 0.0 T 2 -155.9880091 -0.233506E-05 0.221E-02 0.76 1.0 T 3 -155.9880056 0.344967E-05 0.290E-02 0.76 1.0 T 4 -155.9880093 -0.372077E-05 0.525E-03 0.76 1.9 T 5 -155.9880103 -0.100810E-05 0.229E-03 0.76 4.5 T 6 -155.9880104 -0.220281E-07 0.109E-03 0.76 9.4 T 7 -155.9880104 -0.110840E-07 0.695E-04 0.76 14.7 T 8 -155.9880104 -0.353475E-08 0.434E-04 0.76 23.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -153.9922986 Eh change -0.4048446E-04 Eh gradient norm : 0.0027517 Eh/α predicted -0.2595375E-04 ( -35.89%) displ. norm : 0.3553264 α lambda -0.6909444E-04 maximum displ.: 0.1664947 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -155.9880367 -0.155988E+03 0.478E-02 0.75 0.0 T 2 -155.9880409 -0.415409E-05 0.285E-02 0.75 1.0 T 3 -155.9880305 0.103829E-04 0.390E-02 0.75 1.0 T 4 -155.9880409 -0.103801E-04 0.612E-03 0.75 1.7 T 5 -155.9880431 -0.219502E-05 0.245E-03 0.75 4.2 T 6 -155.9880431 -0.414376E-07 0.155E-03 0.75 6.6 T 7 -155.9880431 -0.211458E-07 0.581E-04 0.75 17.6 T 8 -155.9880431 -0.413183E-08 0.449E-04 0.75 22.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.048 sec * total energy : -153.9923547 Eh change -0.5608788E-04 Eh gradient norm : 0.0026303 Eh/α predicted -0.3891410E-04 ( -30.62%) displ. norm : 0.3956923 α lambda -0.6511497E-04 maximum displ.: 0.1859080 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -155.9876854 -0.155988E+03 0.530E-02 0.74 0.0 T 2 -155.9876902 -0.482302E-05 0.312E-02 0.74 1.0 T 3 -155.9876785 0.117807E-04 0.343E-02 0.74 1.0 T 4 -155.9876905 -0.120743E-04 0.886E-03 0.74 1.2 T 5 -155.9876927 -0.218276E-05 0.195E-03 0.74 5.2 T 6 -155.9876927 -0.195986E-07 0.167E-03 0.74 6.1 T 7 -155.9876928 -0.293747E-07 0.763E-04 0.74 13.4 T 8 -155.9876928 -0.795998E-08 0.412E-04 0.74 24.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -153.9924036 Eh change -0.4895211E-04 Eh gradient norm : 0.0022856 Eh/α predicted -0.3765595E-04 ( -23.08%) displ. norm : 0.3226292 α lambda -0.4395874E-04 maximum displ.: 0.1516004 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -155.9877995 -0.155988E+03 0.436E-02 0.73 0.0 T 2 -155.9878021 -0.260283E-05 0.264E-02 0.73 1.0 T 3 -155.9877940 0.806481E-05 0.338E-02 0.73 1.0 T 4 -155.9878024 -0.840333E-05 0.804E-03 0.73 1.3 T 5 -155.9878038 -0.135024E-05 0.293E-03 0.73 3.5 T 6 -155.9878038 -0.358849E-07 0.118E-03 0.73 8.6 T 7 -155.9878038 -0.111301E-07 0.903E-04 0.73 11.3 T 8 -155.9878038 -0.893297E-08 0.399E-04 0.73 25.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -153.9924375 Eh change -0.3387572E-04 Eh gradient norm : 0.0018716 Eh/α predicted -0.2426760E-04 ( -28.36%) displ. norm : 0.4726731 α lambda -0.4016819E-04 maximum displ.: 0.2206796 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -155.9878216 -0.155988E+03 0.661E-02 0.72 0.0 T 2 -155.9878259 -0.431643E-05 0.415E-02 0.72 1.0 T 3 -155.9878100 0.158984E-04 0.556E-02 0.72 1.0 T 4 -155.9878270 -0.170120E-04 0.121E-02 0.72 1.0 T 5 -155.9878300 -0.297060E-05 0.459E-03 0.72 2.2 T 6 -155.9878301 -0.113571E-06 0.180E-03 0.72 5.7 T 7 -155.9878301 -0.360008E-07 0.141E-03 0.72 7.3 T 8 -155.9878301 -0.225677E-07 0.542E-04 0.72 18.8 T 9 -155.9878301 -0.295341E-08 0.198E-04 0.72 51.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -153.9924772 Eh change -0.3972994E-04 Eh gradient norm : 0.0022257 Eh/α predicted -0.2208142E-04 ( -44.42%) displ. norm : 0.1609799 α lambda -0.2554673E-04 maximum displ.: 0.0718556 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -155.9885209 -0.155989E+03 0.246E-02 0.72 0.0 T 2 -155.9885212 -0.311753E-06 0.172E-02 0.72 1.0 T 3 -155.9885196 0.159210E-05 0.215E-02 0.72 1.0 T 4 -155.9885216 -0.196366E-05 0.544E-03 0.72 1.9 T 5 -155.9885222 -0.660005E-06 0.207E-03 0.72 4.9 T 6 -155.9885223 -0.410221E-07 0.633E-04 0.72 16.1 T 7 -155.9885223 -0.485537E-08 0.523E-04 0.72 19.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -153.9924988 Eh change -0.2157522E-04 Eh gradient norm : 0.0019920 Eh/α predicted -0.1313159E-04 ( -39.14%) displ. norm : 0.4363939 α lambda -0.4315653E-04 maximum displ.: 0.1898361 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -155.9880921 -0.155988E+03 0.691E-02 0.71 0.0 T 2 -155.9880941 -0.197124E-05 0.500E-02 0.71 1.0 T 3 -155.9880826 0.114058E-04 0.607E-02 0.71 1.0 T 4 -155.9880980 -0.153203E-04 0.170E-02 0.71 1.0 T 5 -155.9881043 -0.630798E-05 0.651E-03 0.71 1.6 T 6 -155.9881047 -0.467698E-06 0.181E-03 0.71 5.6 T 7 -155.9881048 -0.484225E-07 0.150E-03 0.71 6.8 T 8 -155.9881048 -0.201574E-07 0.755E-04 0.71 13.5 T 9 -155.9881048 -0.114236E-07 0.270E-04 0.71 37.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -153.9925307 Eh change -0.3185435E-04 Eh gradient norm : 0.0018852 Eh/α predicted -0.2341915E-04 ( -26.48%) displ. norm : 0.0719358 α lambda -0.9499422E-05 maximum displ.: 0.0270693 α in ANC's #3, #12, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -155.9904984 -0.155990E+03 0.120E-02 0.71 0.0 T 2 -155.9904985 -0.966388E-07 0.104E-02 0.71 1.0 T 3 -155.9904986 -0.168810E-06 0.795E-03 0.71 1.3 T 4 -155.9904987 -0.665822E-07 0.232E-03 0.71 4.4 T 5 -155.9904988 -0.101420E-06 0.105E-03 0.71 9.7 T 6 -155.9904988 -0.925348E-08 0.392E-04 0.71 26.1 T 7 -155.9904988 -0.114539E-08 0.303E-04 0.71 33.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -153.9925364 Eh change -0.5767420E-05 Eh gradient norm : 0.0016382 Eh/α predicted -0.4769869E-05 ( -17.30%) displ. norm : 0.0646996 α lambda -0.1036340E-04 maximum displ.: 0.0347013 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -155.9890801 -0.155989E+03 0.116E-02 0.71 0.0 T 2 -155.9890801 -0.384576E-07 0.879E-03 0.71 1.2 T 3 -155.9890798 0.253444E-06 0.959E-03 0.71 1.1 T 4 -155.9890804 -0.572631E-06 0.434E-03 0.71 2.4 T 5 -155.9890806 -0.148603E-06 0.130E-03 0.71 7.9 T 6 -155.9890806 -0.194896E-07 0.413E-04 0.71 24.7 T 7 -155.9890806 -0.208914E-08 0.280E-04 0.71 36.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -153.9925462 Eh change -0.9716979E-05 Eh gradient norm : 0.0009318 Eh/α predicted -0.5215697E-05 ( -46.32%) displ. norm : 0.0481059 α lambda -0.4674755E-05 maximum displ.: 0.0336926 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -155.9887198 -0.155989E+03 0.822E-03 0.71 0.0 T 2 -155.9887199 -0.206918E-07 0.774E-03 0.71 1.3 T 3 -155.9887200 -0.133512E-06 0.497E-03 0.71 2.1 T 4 -155.9887200 0.269686E-07 0.184E-03 0.71 5.5 T 5 -155.9887200 -0.789921E-07 0.652E-04 0.71 15.7 T 6 -155.9887201 -0.315583E-08 0.193E-04 0.71 52.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.048 sec * total energy : -153.9925509 Eh change -0.4727595E-05 Eh gradient norm : 0.0008680 Eh/α predicted -0.2341001E-05 ( -50.48%) displ. norm : 0.0409201 α lambda -0.3324323E-05 maximum displ.: 0.0307389 α in ANC's #1, #14, #12, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 59 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.1093523 Eh -68.6196 kcal/mol total RMSD : 1.3650547 a0 0.7224 Å total power (kW/mol): -4.8661754 (step) -25.3387 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.331 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.412 sec ( 3.632%) ANC generation ... 0 min, 0.026 sec ( 0.233%) coordinate transformation ... 0 min, 0.004 sec ( 0.038%) single point calculation ... 0 min, 10.812 sec ( 95.423%) optimization log ... 0 min, 0.029 sec ( 0.257%) hessian update ... 0 min, 0.004 sec ( 0.039%) rational function ... 0 min, 0.025 sec ( 0.217%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -3.76395555893552 2.70539440879797 4.43582473716433 Mo -4.15521464976801 1.12103826570111 5.45883007295828 N -5.00575111251502 1.32134252412463 7.15342336339414 C -4.47982399338443 2.06118949931743 8.28389198830861 C -3.32277545011818 2.91132316330461 7.76631369618376 N -2.63575667395313 2.14232218427208 6.71983990084936 C -1.84762780879307 3.03591809130598 5.86098568432513 C -2.79104629182232 3.70056345543549 4.86238565585323 C -1.77121221801318 1.11502495071304 7.32093855535059 C -1.47084511512815 0.06191597302211 6.25545986067934 N -2.66458970388392 -0.08107818357911 5.44489222298377 H -2.21255269838157 4.06415351902169 4.00091696701595 H -3.28909106730029 4.57602605287190 5.30823464215037 H -1.12182217614781 2.43610185936011 5.30513346572324 H -1.30590697540704 3.78108624386536 6.45762308995206 H -1.20924361461523 -0.89236821416676 6.73657245862471 H -0.61275624458946 0.35733444720901 5.63148898488059 H -2.31667942532030 0.63990946099200 8.14167527275579 H -0.84980337904446 1.55891619640073 7.71856839624455 H -5.25464406919196 2.70822403367051 8.72032929303228 H -4.15208083351836 1.36701334480114 9.07444348759980 H -3.72991450341701 3.82284318643947 7.31695482806567 H -2.63295051177708 3.18999815006713 8.57294042146172 C -4.44251849700958 3.09442235065051 3.21986338785152 C -5.64079493777557 4.02485215968717 3.48914618681841 C -6.83445393093612 3.21541020879538 3.97871161015420 O -7.29572961407804 2.43321511315256 2.87269534003946 C -8.57986680102572 2.16097743876366 2.78649253926912 N -9.43867433886104 2.67258447559408 3.64017273177701 C -10.73458770793674 2.39852160378747 3.44093453590452 N -11.27141680614771 1.73216511852556 2.46956446561763 C -10.42147885426119 1.24234981710629 1.53234094069430 C -10.90731824104002 0.58296272687534 0.39056314204211 C -10.00593921088143 0.19761549971240 -0.57131174289664 C -8.64611980195372 0.47136213562711 -0.37799409826775 N -8.16326364006167 1.06225755968163 0.68895160338176 C -9.02889717289855 1.42983455698017 1.63859064640940 C -2.52633095131681 -1.05126157588130 4.38228346807760 C -2.07504311260498 -0.35063011935080 3.08765882237348 C -2.29421996374832 -1.26525426164963 1.88941612280873 O -2.05464913043160 -0.62463871291704 0.63344845744322 C -3.03349111943910 0.09462440706790 0.11209122179359 N -4.09318928418632 0.41352182787955 0.82027648823809 C -5.12103159477443 0.99811259643797 0.19243578526015 N -5.17927308106912 1.33440851558489 -1.06249542846516 C -4.06894970425650 1.10956382173135 -1.80971753402910 C -4.02530034544816 1.47814724154735 -3.17045090753236 C -2.88592805395436 1.21127092351734 -3.88344297854446 C -1.80411916713547 0.59006240173589 -3.23462472949226 N -1.81160974804267 0.23895732727946 -1.97506127490766 C -2.92201343175662 0.48471198906129 -1.26404363992475 C -6.15499620655658 0.50406819616697 7.50206733268092 C -5.79347024166119 -0.99471325794610 7.58136209021819 C -6.61952151349393 -1.86029907537811 6.61422502126760 O -6.19421308589346 -1.84014655767463 5.27126050645606 C -6.47169725075707 -0.62547667030652 4.45538118300491 N -7.64791460845427 0.05567692050905 4.93332187759468 C -8.76921980446070 -0.17179637794628 4.32644691348287 N -9.05419672582109 -0.85274733687885 3.22995890525339 C -7.96498430728511 -1.34620148264161 2.57990477840512 C -8.13804421770028 -2.04177049833967 1.37596095252591 C -7.03363862321289 -2.53142154151903 0.71317114974136 C -5.78437498694464 -2.31954898247709 1.27096445654572 N -5.59188960990696 -1.68515942181594 2.42400096335008 C -6.64578249576605 -1.21079410102867 3.06184258141819 H -3.74111321259610 3.60133007964118 2.53911179940321 H -4.81681221977521 2.19400453073613 2.72141512267636 H -5.38353880934418 4.77367014431183 4.23975785232388 H -5.91808606577860 4.53454300259007 2.56520377334082 H -7.65530144662521 3.84555566726809 4.33367546649608 H -6.52908422371783 2.51064133487553 4.77561741564510 H -11.40760772000221 2.81761919577073 4.17962733555624 H -11.96822315768266 0.40921195655315 0.29179831113101 H -10.32811526227113 -0.30344049023477 -1.47087547170542 H -7.90840716919896 0.20807142646430 -1.12449470376511 H -1.81217001442070 -1.84035204503924 4.65395035201939 H -3.50971158880023 -1.50146207517932 4.19577030805864 H -1.02625527196128 -0.04945131519582 3.14201141561177 H -2.71436063202601 0.53342335995641 2.96033501909555 H -3.33061876205237 -1.61110564974829 1.92357622337920 H -1.59870782106241 -2.10770016070268 1.89939383992870 H -6.00392908299568 1.16988210122165 0.78850726688603 H -4.88675373278481 1.96112293981036 -3.60553520071403 H -2.80736511572564 1.47381333359607 -4.92662340843872 H -0.89052256963055 0.37385620428565 -3.77174582408244 H -6.90666714301924 0.61735415528040 6.71041204451315 H -6.58703012026296 0.83693496800942 8.45378193800862 H -4.73309197406592 -1.12098544666765 7.31671115658641 H -5.96122686292882 -1.38014133150550 8.58877696722615 H -7.68075215413329 -1.57740475972958 6.68041727215737 H -6.52339342477405 -2.91614101534283 6.89340467185013 H -9.64057327646766 0.26889617623709 4.81664596232081 H -9.14149324478937 -2.18808960829739 0.99520779620321 H -7.13434207545795 -3.07686383686107 -0.21516869683317 H -4.89200559939234 -2.69667202609374 0.78360341720904 N -5.38448625026592 0.21590461133841 4.64760865847165 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9261 N1-C8=1.4556 N1-C24=1.4458 Mo2-N1=1.9261 Mo2-N3=1.9066 Mo2-N6=2.2230 Mo2-N11=1.9150 Mo2-N96=1.7287 N3-Mo2=1.9066 N3-C4=1.4498 N3-C52=1.4527 C4-N3=1.4498 C4-C5=1.5262 C4-H20=1.0998 C4-H21=1.1019 C5-C4=1.5262 C5-N6=1.4692 C5-H22=1.0948 C5-H23=1.0973 N6-Mo2=2.2230 N6-C5=1.4692 N6-C7=1.4688 N6-C9=1.4711 C7-N6=1.4688 C7-C8=1.5261 C7-H14=1.0934 C7-H15=1.0976 C8-N1=1.4556 C8-C7=1.5261 C8-H12=1.0995 C8-H13=1.1015 C9-N6=1.4711 C9-C10=1.5279 C9-H18=1.0940 C9-H19=1.0973 C10-C9=1.5279 C10-N11=1.4500 C10-H16=1.1003 C10-H17=1.1013 N11-Mo2=1.9150 N11-C10=1.4500 N11-C38=1.4455 H12-C8=1.0995 H13-C8=1.1015 H14-C7=1.0934 H15-C7=1.0976 H16-C10=1.1003 H17-C10=1.1013 H18-C9=1.0940 H19-C9=1.0973 H20-C4=1.0998 H21-C4=1.1019 H22-C5=1.0948 H23-C5=1.0973 C24-N1=1.4458 C24-C25=1.5408 C24-H66=1.1011 C24-H67=1.0951 C25-C24=1.5408 C25-C26=1.5231 C25-H68=1.0910 C25-H69=1.0910 C26-C25=1.5231 C26-O27=1.4310 C26-H70=1.0940 C26-H71=1.1068 O27-C26=1.4310 O27-C28=1.3155 C28-O27=1.3155 C28-N29=1.3146 C28-C37=1.4331 N29-C28=1.3146 N29-C30=1.3395 C30-N29=1.3395 C30-N31=1.2945 C30-H72=1.0836 N31-C30=1.2945 N31-C32=1.3567 C32-N31=1.3567 C32-C33=1.4052 C32-C37=1.4092 C33-C32=1.4052 C33-C34=1.3734 C33-H73=1.0796 C34-C33=1.3734 C34-C35=1.4005 C34-H74=1.0789 C35-C34=1.4005 C35-N36=1.3117 C35-H75=1.0820 N36-C35=1.3117 N36-C37=1.3365 C37-C28=1.4331 C37-C32=1.4092 C37-N36=1.3365 C38-N11=1.4455 C38-C39=1.5397 C38-H76=1.0984 C38-H77=1.0975 C39-C38=1.5397 C39-C40=1.5233 C39-H78=1.0925 C39-H79=1.0984 C40-C39=1.5233 C40-O41=1.4301 C40-H80=1.0931 C40-H81=1.0925 O41-C40=1.4301 O41-C42=1.3218 C42-O41=1.3218 C42-N43=1.3138 C42-C51=1.4347 N43-C42=1.3138 N43-C44=1.3388 C44-N43=1.3388 C44-N45=1.3005 C44-H82=1.0790 N45-C44=1.3005 N45-C46=1.3571 C46-N45=1.3571 C46-C47=1.4104 C46-C51=1.4155 C47-C46=1.4104 C47-C48=1.3703 C47-H83=1.0792 C48-C47=1.3703 C48-C49=1.4061 C48-H84=1.0786 C49-C48=1.4061 C49-N50=1.3076 C49-H85=1.0816 N50-C49=1.3076 N50-C51=1.3412 C51-C42=1.4347 C51-C46=1.4155 C51-N50=1.3412 C52-N3=1.4527 C52-C53=1.5438 C52-H86=1.0975 C52-H87=1.0969 C53-C52=1.5438 C53-C54=1.5385 C53-H88=1.1002 C53-H89=1.0916 C54-C53=1.5385 C54-O55=1.4088 C54-H90=1.1003 C54-H91=1.0964 O55-C54=1.4088 O55-C56=1.4893 C56-O55=1.4893 C56-N57=1.4408 C56-C65=1.5215 C56-N96=1.3881 N57-C56=1.4408 N57-C58=1.2951 C58-N57=1.2951 C58-N59=1.3218 C58-H92=1.0926 N59-C58=1.3218 N59-C60=1.3610 C60-N59=1.3610 C60-C61=1.4012 C60-C65=1.4110 C61-C60=1.4012 C61-C62=1.3780 C61-H93=1.0832 C62-C61=1.3780 C62-C63=1.3844 C62-H94=1.0814 C63-C62=1.3844 C63-N64=1.3300 C63-H95=1.0845 N64-C63=1.3300 N64-C65=1.3201 C65-C56=1.5215 C65-C60=1.4110 C65-N64=1.3201 H66-C24=1.1011 H67-C24=1.0951 H68-C25=1.0910 H69-C25=1.0910 H70-C26=1.0940 H71-C26=1.1068 H72-C30=1.0836 H73-C33=1.0796 H74-C34=1.0789 H75-C35=1.0820 H76-C38=1.0984 H77-C38=1.0975 H78-C39=1.0925 H79-C39=1.0984 H80-C40=1.0931 H81-C40=1.0925 H82-C44=1.0790 H83-C47=1.0792 H84-C48=1.0786 H85-C49=1.0816 H86-C52=1.0975 H87-C52=1.0969 H88-C53=1.1002 H89-C53=1.0916 H90-C54=1.1003 H91-C54=1.0964 H92-C58=1.0926 H93-C61=1.0832 H94-C62=1.0814 H95-C63=1.0845 N96-Mo2=1.7287 N96-C56=1.3881 C H Rav=1.0928 sigma=0.0078 Rmin=1.0786 Rmax=1.1068 42 C C Rav=1.4560 sigma=0.0653 Rmin=1.3703 Rmax=1.5438 24 N C Rav=1.3742 sigma=0.0636 Rmin=1.2945 Rmax=1.4711 28 O C Rav=1.3994 sigma=0.0621 Rmin=1.3155 Rmax=1.4893 6 Mo N Rav=1.9399 sigma=0.1592 Rmin=1.7287 Rmax=2.2230 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.85 C24-N1-Mo2=124.94 C24-N1-C8=112.10 N3-Mo2-N1=118.44 N6-Mo2-N1= 77.56 N6-Mo2-N3= 75.67 N11-Mo2-N1=110.76 N11-Mo2-N3=114.81 N11-Mo2-N6= 76.14 N96-Mo2-N1=109.02 N96-Mo2-N3= 98.91 N96-Mo2-N6=173.10 N96-Mo2-N11=102.79 C4-N3-Mo2=125.79 C52-N3-Mo2=120.47 C52-N3-C4=112.76 C5-C4-N3=107.15 H20-C4-N3=110.74 H20-C4-C5=109.94 H21-C4-N3=110.23 H21-C4-C5=111.64 H21-C4-H20=107.19 N6-C5-C4=107.73 H22-C5-C4=108.73 H22-C5-N6=108.50 H23-C5-C4=111.64 H23-C5-N6=111.26 H23-C5-H22=108.91 C5-N6-Mo2=108.96 C7-N6-Mo2=108.33 C7-N6-C5=110.42 C9-N6-Mo2=108.22 C9-N6-C5=110.44 C9-N6-C7=110.39 C8-C7-N6=108.41 H14-C7-N6=108.64 H14-C7-C8=108.46 H15-C7-N6=111.10 H15-C7-C8=111.42 H15-C7-H14=108.73 C7-C8-N1=107.89 H12-C8-N1=110.37 H12-C8-C7=109.36 H13-C8-N1=111.09 H13-C8-C7=111.15 H13-C8-H12=106.99 C10-C9-N6=108.17 H18-C9-N6=108.47 H18-C9-C10=108.77 H19-C9-N6=111.04 H19-C9-C10=111.50 H19-C9-H18=108.81 N11-C10-C9=107.21 H16-C10-C9=109.85 H16-C10-N11=110.77 H17-C10-C9=111.31 H17-C10-N11=110.56 H17-C10-H16=107.17 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 66.67 N3-Mo2-N1-C24=250.80 N6-Mo2-N1-C8= 0.74 N6-Mo2-N1-C24=184.86 N11-Mo2-N1-C8=290.98 N11-Mo2-N1-C24=115.10 N96-Mo2-N1-C8=178.57 N96-Mo2-N1-C24= 2.70 C4-N3-Mo2-N1=300.11 C4-N3-Mo2-N6= 7.08 C4-N3-Mo2-N11= 74.09 C4-N3-Mo2-N96=182.72 C52-N3-Mo2-N1=132.24 C52-N3-Mo2-N6=199.20 C52-N3-Mo2-N11=266.22 C52-N3-Mo2-N96= 14.85 C5-C4-N3-Mo2= 13.56 C5-C4-N3-C52=182.24 H20-C4-N3-Mo2=133.45 H20-C4-N3-C52=302.13 H21-C4-N3-Mo2=251.89 H21-C4-N3-C52= 60.57 N6-C5-C4-N3=324.68 N6-C5-C4-H20=204.28 N6-C5-C4-H21= 85.46 H22-C5-C4-N3= 82.08 H22-C5-C4-H20=321.67 H22-C5-C4-H21=202.86 H23-C5-C4-N3=202.25 H23-C5-C4-H20= 81.84 H23-C5-C4-H21=323.03 C5-N6-Mo2-N1= 97.01 C5-N6-Mo2-N3=332.97 C5-N6-Mo2-N11=212.37 C5-N6-Mo2-N96=294.30 C7-N6-Mo2-N1=336.84 C7-N6-Mo2-N3=212.80 C7-N6-Mo2-N11= 92.20 C7-N6-Mo2-N96=174.13 C9-N6-Mo2-N1=217.14 C9-N6-Mo2-N3= 93.10 C9-N6-Mo2-N11=332.49 C9-N6-Mo2-N96= 54.42 Mo2-N6-C5-C4= 40.93 Mo2-N6-C5-H22=283.38 Mo2-N6-C5-H23=163.59 C7-N6-C5-C4=159.80 C7-N6-C5-H22= 42.26 C7-N6-C5-H23=282.47 C9-N6-C5-C4=282.18 C9-N6-C5-H22=164.64 C9-N6-C5-H23= 44.85 C8-C7-N6-Mo2= 39.70 C8-C7-N6-C5=280.44 C8-C7-N6-C9=158.03 H14-C7-N6-Mo2=282.02 H14-C7-N6-C5=162.77 H14-C7-N6-C9= 40.35 H15-C7-N6-Mo2=162.44 H15-C7-N6-C5= 43.19 H15-C7-N6-C9=280.78 C7-C8-N1-Mo2= 20.90 C7-C8-N1-C24=197.25 H12-C8-N1-Mo2=140.33 H12-C8-N1-C24=316.68 H13-C8-N1-Mo2=258.84 H13-C8-N1-C24= 75.19 N1-C8-C7-N6=320.85 N1-C8-C7-H14= 78.65 N1-C8-C7-H15=198.30 H12-C8-C7-N6=200.78 H12-C8-C7-H14=318.58 H12-C8-C7-H15= 78.22 H13-C8-C7-N6= 82.88 H13-C8-C7-H14=200.67 H13-C8-C7-H15=320.32 C10-C9-N6-Mo2= 41.55 C10-C9-N6-C5=160.74 C10-C9-N6-C7=283.15 H18-C9-N6-Mo2=283.73 H18-C9-N6-C5= 42.92 H18-C9-N6-C7=165.32 H19-C9-N6-Mo2=164.20 H19-C9-N6-C5=283.40 H19-C9-N6-C7= 45.80 N11-C10-C9-N6=324.16 N11-C10-C9-H18= 81.79 N11-C10-C9-H19=201.78 H16-C10-C9-N6=203.72 H16-C10-C9-H18=321.35 H16-C10-C9-H19= 81.35 H17-C10-C9-N6= 85.19 H17-C10-C9-H18=202.82 H17-C10-C9-H19=322.81 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 264 : : # atomic orbitals 263 : : # shells 151 : : # electrons 280 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -155.9887201 -0.155989E+03 0.171E-04 0.71 0.0 T 2 -155.9887201 0.966764E-09 0.381E-04 0.71 26.8 T 3 -155.9887201 -0.125803E-08 0.410E-05 0.71 249.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7663936 -20.8546 ... ... ... ... 134 2.0000 -0.3889933 -10.5850 135 2.0000 -0.3854445 -10.4885 136 2.0000 -0.3822365 -10.4012 137 2.0000 -0.3777937 -10.2803 138 2.0000 -0.3712058 -10.1010 139 2.0000 -0.3486092 -9.4861 140 2.0000 -0.3418357 -9.3018 (HOMO) 141 0.0000 -0.3157082 -8.5909 (LUMO) 142 -0.3122978 -8.4981 143 -0.2833443 -7.7102 144 -0.2808550 -7.6425 145 -0.2788218 -7.5871 ... ... ... 263 1.7141854 46.6454 ------------------------------------------------------------- HL-Gap 0.0261275 Eh 0.7110 eV Fermi-level -0.3287845 Eh -8.9467 eV SCC (total) 0 d, 0 h, 0 min, 0.104 sec SCC setup ... 0 min, 0.002 sec ( 2.293%) Dispersion ... 0 min, 0.003 sec ( 2.756%) classical contributions ... 0 min, 0.000 sec ( 0.191%) integral evaluation ... 0 min, 0.011 sec ( 10.983%) iterations ... 0 min, 0.038 sec ( 36.727%) molecular gradient ... 0 min, 0.048 sec ( 45.675%) printout ... 0 min, 0.001 sec ( 1.315%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.992550886313 Eh :: :: total w/o Gsasa/hb -153.952168742573 Eh :: :: gradient norm 0.000867485189 Eh/a0 :: :: HOMO-LUMO gap 0.710965227538 eV :: ::.................................................:: :: SCC energy -155.988720053613 Eh :: :: -> isotropic ES 0.321249764200 Eh :: :: -> anisotropic ES -0.013732450229 Eh :: :: -> anisotropic XC 0.102857293780 Eh :: :: -> dispersion -0.156677567956 Eh :: :: -> Gsolv -0.126491505562 Eh :: :: -> Gelec -0.086109361821 Eh :: :: -> Gsasa -0.044906023612 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.987140973986 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00087 estimated CPU time 57.83 min estimated wall time 4.82 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.87 14.36 17.56 21.51 26.28 31.04 eigval : 35.43 46.45 52.40 56.54 62.90 71.70 eigval : 75.87 76.63 83.18 94.41 102.56 109.23 eigval : 121.90 123.99 132.13 141.17 144.15 150.42 eigval : 158.33 159.64 166.88 172.83 180.25 189.45 eigval : 198.73 203.99 212.39 225.12 232.06 240.11 eigval : 241.72 246.60 262.13 271.36 276.46 282.61 eigval : 291.03 299.00 300.21 309.52 314.77 335.08 eigval : 363.01 367.04 374.54 387.93 392.66 395.77 eigval : 403.23 405.55 420.94 427.67 428.81 442.07 eigval : 456.86 461.43 463.42 465.23 482.33 489.04 eigval : 492.55 497.29 497.83 510.35 513.33 523.28 eigval : 526.33 530.27 539.60 546.25 551.14 569.55 eigval : 573.35 576.97 590.28 608.53 611.86 618.64 eigval : 619.69 635.05 648.74 649.87 659.21 708.33 eigval : 749.03 754.98 764.15 770.68 779.71 787.09 eigval : 796.00 797.58 797.82 810.12 815.84 822.98 eigval : 824.44 825.97 832.53 853.64 859.73 862.58 eigval : 865.22 878.06 897.16 899.44 901.57 907.13 eigval : 907.45 909.65 911.18 919.29 920.02 923.43 eigval : 924.38 934.12 941.36 945.72 950.27 972.61 eigval : 984.73 990.95 998.00 1006.06 1018.14 1030.27 eigval : 1034.02 1041.36 1041.49 1054.08 1063.36 1067.88 eigval : 1070.15 1074.93 1077.71 1079.80 1081.49 1084.53 eigval : 1086.57 1106.72 1107.76 1109.50 1112.61 1117.23 eigval : 1122.10 1126.89 1129.26 1129.96 1131.93 1133.66 eigval : 1137.70 1144.42 1153.35 1167.80 1173.31 1179.03 eigval : 1188.04 1191.79 1197.42 1201.44 1203.64 1210.43 eigval : 1212.33 1215.53 1225.06 1225.61 1229.88 1231.70 eigval : 1239.16 1243.49 1245.38 1252.87 1254.73 1256.45 eigval : 1259.88 1270.25 1276.20 1279.69 1282.59 1284.87 eigval : 1298.98 1305.75 1314.67 1316.86 1317.63 1319.97 eigval : 1320.49 1322.13 1326.21 1330.09 1333.93 1334.46 eigval : 1336.72 1339.67 1341.58 1342.22 1345.02 1345.31 eigval : 1348.58 1353.35 1364.38 1371.83 1380.94 1394.54 eigval : 1403.40 1413.29 1423.61 1424.43 1432.12 1432.91 eigval : 1438.80 1440.21 1441.34 1443.70 1444.91 1448.81 eigval : 1452.30 1456.53 1457.56 1459.40 1470.66 1482.29 eigval : 1486.37 1487.71 1488.54 1529.70 1541.70 1547.76 eigval : 1552.72 1558.48 1569.19 1582.00 1593.55 1633.45 eigval : 2785.03 2840.69 2842.17 2842.80 2858.83 2861.70 eigval : 2876.10 2880.58 2885.70 2890.14 2891.77 2895.29 eigval : 2906.94 2909.44 2910.70 2913.55 2914.35 2915.71 eigval : 2916.48 2919.26 2947.55 2949.54 2952.96 2961.78 eigval : 2966.08 2969.98 2970.97 2971.25 2985.59 2991.19 eigval : 2994.14 3014.11 3036.65 3042.11 3058.99 3061.41 eigval : 3067.32 3089.57 3093.03 3099.84 3100.80 3103.89 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7663936 -20.8546 ... ... ... ... 128 2.0000 -0.4128043 -11.2330 129 2.0000 -0.4115957 -11.2001 130 2.0000 -0.4066252 -11.0648 131 2.0000 -0.4050266 -11.0213 132 2.0000 -0.4008794 -10.9085 133 2.0000 -0.3908409 -10.6353 134 2.0000 -0.3889931 -10.5850 135 2.0000 -0.3854444 -10.4885 136 2.0000 -0.3822366 -10.4012 137 2.0000 -0.3777936 -10.2803 138 2.0000 -0.3712058 -10.1010 139 2.0000 -0.3486092 -9.4861 140 2.0000 -0.3418356 -9.3018 (HOMO) 141 0.0000 -0.3157082 -8.5909 (LUMO) 142 -0.3122979 -8.4981 143 -0.2833443 -7.7102 144 -0.2808551 -7.6425 145 -0.2788219 -7.5871 146 -0.2667166 -7.2577 147 -0.2465016 -6.7076 148 -0.2454711 -6.6796 149 -0.2441966 -6.6449 150 -0.2299382 -6.2569 151 -0.2022581 -5.5037 ... ... ... 263 1.7141856 46.6454 ------------------------------------------------------------- HL-Gap 0.0261274 Eh 0.7110 eV Fermi-level -0.3287844 Eh -8.9467 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.259 26.728 7.678 2 42 Mo 5.043 0.606 357.449 38.886 3 7 N 2.678 -0.235 26.145 7.594 4 6 C 3.826 0.000 20.556 6.452 5 6 C 3.821 -0.021 20.938 6.512 6 7 N 3.535 -0.129 23.795 7.245 7 6 C 3.825 -0.023 20.959 6.514 8 6 C 3.837 -0.000 20.556 6.450 9 6 C 3.826 -0.023 20.961 6.515 10 6 C 3.825 -0.000 20.563 6.453 11 7 N 2.679 -0.242 26.316 7.619 12 1 H 0.923 0.067 2.122 2.278 13 1 H 0.923 0.061 2.193 2.316 14 1 H 0.924 0.089 1.890 2.150 15 1 H 0.924 0.089 1.884 2.147 16 1 H 0.923 0.073 2.051 2.240 17 1 H 0.923 0.066 2.133 2.284 18 1 H 0.924 0.091 1.865 2.136 19 1 H 0.924 0.090 1.878 2.143 20 1 H 0.923 0.071 2.077 2.254 21 1 H 0.923 0.071 2.071 2.251 22 1 H 0.924 0.087 1.906 2.159 23 1 H 0.924 0.091 1.868 2.138 24 6 C 3.824 0.001 20.553 6.451 25 6 C 3.800 -0.082 22.073 6.689 26 6 C 3.699 0.056 19.793 6.363 27 8 O 1.706 -0.249 18.121 5.747 28 6 C 2.870 0.311 21.727 7.641 29 7 N 1.832 -0.367 30.405 8.171 30 6 C 2.913 0.169 24.372 8.095 31 7 N 1.835 -0.311 28.904 7.967 32 6 C 2.997 0.116 25.430 8.272 33 6 C 2.926 -0.038 28.941 8.822 34 6 C 2.913 -0.046 29.137 8.851 35 6 C 2.913 0.072 26.393 8.424 36 7 N 1.838 -0.314 28.975 7.977 37 6 C 2.976 0.140 24.941 8.192 38 6 C 3.876 -0.007 20.652 6.461 39 6 C 3.800 -0.081 22.039 6.684 40 6 C 3.703 0.049 19.901 6.378 41 8 O 1.705 -0.232 17.854 5.705 42 6 C 2.862 0.260 22.636 7.799 43 7 N 1.833 -0.333 29.496 8.048 44 6 C 2.895 0.150 24.754 8.157 45 7 N 1.835 -0.319 29.119 7.997 46 6 C 2.987 0.092 25.951 8.356 47 6 C 2.923 -0.032 28.793 8.800 48 6 C 2.912 -0.036 28.906 8.816 49 6 C 2.910 0.061 26.628 8.462 50 7 N 1.835 -0.236 27.015 7.702 51 6 C 2.972 0.052 26.826 8.496 52 6 C 3.871 -0.018 20.857 6.494 53 6 C 3.797 -0.079 22.018 6.681 54 6 C 3.677 0.089 19.321 6.297 55 8 O 1.690 -0.394 20.711 6.144 56 6 C 3.718 0.367 15.366 5.600 57 7 N 1.836 -0.462 33.190 8.538 58 6 C 2.866 0.214 23.495 7.945 59 7 N 1.834 -0.491 34.078 8.651 60 6 C 2.985 0.138 24.989 8.200 61 6 C 2.934 -0.067 29.666 8.933 62 6 C 2.910 -0.071 29.758 8.945 63 6 C 2.910 0.038 27.138 8.542 64 7 N 1.836 -0.325 29.265 8.017 65 6 C 2.961 0.130 25.146 8.225 66 1 H 0.923 0.049 2.332 2.388 67 1 H 0.924 0.073 2.052 2.240 68 1 H 0.924 0.087 1.912 2.163 69 1 H 0.924 0.069 2.099 2.266 70 1 H 0.924 0.071 2.077 2.254 71 1 H 0.922 0.098 1.803 2.100 72 1 H 0.925 0.048 2.348 2.396 73 1 H 0.926 0.074 2.047 2.237 74 1 H 0.926 0.071 2.073 2.251 75 1 H 0.925 0.045 2.387 2.416 76 1 H 0.923 0.064 2.158 2.297 77 1 H 0.924 0.086 1.923 2.168 78 1 H 0.924 0.077 2.006 2.215 79 1 H 0.923 0.079 1.990 2.206 80 1 H 0.924 0.077 2.009 2.217 81 1 H 0.924 0.083 1.944 2.180 82 1 H 0.926 0.100 1.787 2.090 83 1 H 0.926 0.068 2.108 2.271 84 1 H 0.926 0.076 2.016 2.220 85 1 H 0.925 0.069 2.101 2.266 86 1 H 0.924 0.105 1.736 2.061 87 1 H 0.924 0.049 2.328 2.386 88 1 H 0.923 0.081 1.972 2.196 89 1 H 0.924 0.064 2.154 2.295 90 1 H 0.923 0.015 2.807 2.620 91 1 H 0.924 0.047 2.352 2.399 92 1 H 0.924 -0.023 3.492 2.922 93 1 H 0.925 -0.003 3.116 2.760 94 1 H 0.925 0.018 2.759 2.598 95 1 H 0.925 0.003 3.009 2.713 96 7 N 1.783 -0.356 30.074 8.122 Mol. C6AA /au·bohr⁶ : 117226.901414 Mol. C8AA /au·bohr⁸ : 3102455.497451 Mol. α(0) /au : 535.061227 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 3.359 -- 2 Mo 1.102 24 C 1.008 8 C 0.992 2 42 Mo 7.187 -- 96 N 2.049 3 N 1.181 11 N 1.122 1 N 1.102 6 N 0.396 3 7 N 3.418 -- 2 Mo 1.181 4 C 0.994 52 C 0.993 4 6 C 3.979 -- 3 N 0.994 5 C 0.990 20 H 0.953 21 H 0.945 5 6 C 3.964 -- 4 C 0.990 6 N 0.968 23 H 0.961 22 H 0.946 6 7 N 3.453 -- 7 C 0.968 5 C 0.968 9 C 0.966 2 Mo 0.396 7 6 C 3.964 -- 8 C 0.991 6 N 0.968 15 H 0.961 14 H 0.949 8 6 C 3.980 -- 1 N 0.992 7 C 0.991 12 H 0.955 13 H 0.945 9 6 C 3.963 -- 10 C 0.990 6 N 0.966 19 H 0.962 18 H 0.946 10 6 C 3.979 -- 11 N 0.994 9 C 0.990 16 H 0.953 17 H 0.946 11 7 N 3.377 -- 2 Mo 1.122 38 C 1.002 10 C 0.994 12 1 H 0.995 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.945 14 1 H 0.991 -- 7 C 0.949 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.953 17 1 H 0.995 -- 10 C 0.946 18 1 H 0.991 -- 9 C 0.946 19 1 H 0.991 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.953 21 1 H 0.994 -- 4 C 0.945 22 1 H 0.992 -- 5 C 0.946 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.984 -- 1 N 1.008 25 C 0.981 66 H 0.958 67 H 0.932 25 6 C 3.983 -- 26 C 1.004 24 C 0.981 69 H 0.972 68 H 0.960 26 6 C 3.906 -- 25 C 1.004 70 H 0.964 27 O 0.925 71 H 0.903 27 8 O 2.335 -- 28 C 1.178 26 C 0.925 28 6 C 3.927 -- 29 N 1.418 27 O 1.178 37 C 1.132 29 7 N 3.015 -- 28 C 1.418 30 C 1.300 30 6 C 3.965 -- 31 N 1.561 29 N 1.300 72 H 0.955 31 7 N 3.036 -- 30 C 1.561 32 C 1.231 32 6 C 3.979 -- 33 C 1.292 37 C 1.259 31 N 1.231 33 6 C 3.982 -- 34 C 1.526 32 C 1.292 73 H 0.964 36 N 0.102 34 6 C 3.986 -- 33 C 1.526 35 C 1.340 74 H 0.966 35 6 C 3.975 -- 36 N 1.500 34 C 1.340 75 H 0.962 36 7 N 3.053 -- 35 C 1.500 37 C 1.318 33 C 0.102 37 6 C 3.977 -- 36 N 1.318 32 C 1.259 28 C 1.132 38 6 C 3.980 -- 11 N 1.002 39 C 0.977 76 H 0.962 77 H 0.928 39 6 C 3.986 -- 40 C 0.997 38 C 0.977 78 H 0.970 79 H 0.925 40 6 C 3.911 -- 39 C 0.997 81 H 0.966 80 H 0.954 41 O 0.933 41 8 O 2.334 -- 42 C 1.169 40 C 0.933 42 6 C 3.937 -- 43 N 1.431 41 O 1.169 51 C 1.147 43 7 N 3.042 -- 42 C 1.431 44 C 1.309 44 6 C 3.946 -- 45 N 1.543 43 N 1.309 82 H 0.936 45 7 N 3.035 -- 44 C 1.543 46 C 1.245 46 6 C 3.978 -- 47 C 1.276 51 C 1.260 45 N 1.245 47 6 C 3.985 -- 48 C 1.551 46 C 1.276 83 H 0.965 50 N 0.107 48 6 C 3.985 -- 47 C 1.551 49 C 1.317 84 H 0.965 49 6 C 3.974 -- 50 N 1.531 48 C 1.317 85 H 0.960 50 7 N 3.062 -- 49 C 1.531 51 C 1.314 47 C 0.107 51 6 C 3.983 -- 50 N 1.314 46 C 1.260 42 C 1.147 52 6 C 3.971 -- 3 N 0.993 53 C 0.981 87 H 0.967 86 H 0.909 53 6 C 3.993 -- 54 C 0.991 52 C 0.981 89 H 0.976 88 H 0.926 54 6 C 3.952 -- 53 C 0.991 55 O 0.989 91 H 0.966 90 H 0.964 55 8 O 2.056 -- 54 C 0.989 56 C 0.830 56 6 C 3.929 -- 96 N 1.057 57 N 0.983 65 C 0.933 55 O 0.830 57 7 N 2.959 -- 58 C 1.543 56 C 0.983 59 N 0.150 58 6 C 3.971 -- 57 N 1.543 59 N 1.369 92 H 0.947 59 7 N 2.918 -- 58 C 1.369 60 C 1.217 57 N 0.150 60 6 C 3.974 -- 61 C 1.321 65 C 1.260 59 N 1.217 61 6 C 3.985 -- 62 C 1.465 60 C 1.321 93 H 0.969 62 6 C 3.987 -- 61 C 1.465 63 C 1.412 94 H 0.970 63 6 C 3.977 -- 62 C 1.412 64 N 1.393 95 H 0.962 64 7 N 3.048 -- 65 C 1.443 63 C 1.393 65 6 C 3.969 -- 64 N 1.443 60 C 1.260 56 C 0.933 66 1 H 0.996 -- 24 C 0.958 67 1 H 0.993 -- 24 C 0.932 68 1 H 0.991 -- 25 C 0.960 69 1 H 0.994 -- 25 C 0.972 70 1 H 0.994 -- 26 C 0.964 71 1 H 0.987 -- 26 C 0.903 72 1 H 0.997 -- 30 C 0.955 73 1 H 0.994 -- 33 C 0.964 74 1 H 0.994 -- 34 C 0.966 75 1 H 0.997 -- 35 C 0.962 76 1 H 0.995 -- 38 C 0.962 77 1 H 0.991 -- 38 C 0.928 78 1 H 0.993 -- 39 C 0.970 79 1 H 0.993 -- 39 C 0.925 80 1 H 0.993 -- 40 C 0.954 81 1 H 0.991 -- 40 C 0.966 82 1 H 0.989 -- 44 C 0.936 83 1 H 0.995 -- 47 C 0.965 84 1 H 0.994 -- 48 C 0.965 85 1 H 0.995 -- 49 C 0.960 86 1 H 0.988 -- 52 C 0.909 87 1 H 0.997 -- 52 C 0.967 88 1 H 0.993 -- 53 C 0.926 89 1 H 0.995 -- 53 C 0.976 90 1 H 0.999 -- 54 C 0.964 91 1 H 0.997 -- 54 C 0.966 92 1 H 0.994 -- 58 C 0.947 93 1 H 0.999 -- 61 C 0.969 94 1 H 0.998 -- 62 C 0.970 95 1 H 0.999 -- 63 C 0.962 96 7 N 3.433 -- 2 Mo 2.049 56 C 1.057 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.495 4.565 5.432 full: 7.881 4.252 4.655 25.651 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -242.697 -49.848 41.238 36.886 68.528 201.459 q+dip: -228.262 -40.151 36.626 45.348 67.739 191.636 full: -234.267 -38.028 43.625 45.463 64.968 190.642 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 814.7718521 center of mass at/Å : -5.4130922 0.7017974 3.1777312 moments of inertia/u·Å² : 0.7537982E+04 0.9513410E+04 0.1314937E+05 rotational constants/cm⁻¹ : 0.2236359E-02 0.1771986E-02 0.1282011E-02 * 101 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9260864 (max) 2 42 Mo 3 7 N 1.9066151 3 7 N 4 6 C 1.4498043 4 6 C 5 6 C 1.5262294 5 6 C 6 7 N 1.4691716 6 7 N 7 6 C 1.4687722 1 7 N 8 6 C 1.4556334 7 6 C 8 6 C 1.5261043 6 7 N 9 6 C 1.4710869 9 6 C 10 6 C 1.5279084 2 42 Mo 11 7 N 1.9150043 10 6 C 11 7 N 1.4499978 8 6 C 12 1 H 1.0995368 8 6 C 13 1 H 1.1014830 7 6 C 14 1 H 1.0934099 7 6 C 15 1 H 1.0975944 10 6 C 16 1 H 1.1002560 10 6 C 17 1 H 1.1013303 9 6 C 18 1 H 1.0940193 9 6 C 19 1 H 1.0973347 4 6 C 20 1 H 1.0997625 4 6 C 21 1 H 1.1019383 5 6 C 22 1 H 1.0947852 5 6 C 23 1 H 1.0973446 1 7 N 24 6 C 1.4458052 24 6 C 25 6 C 1.5408049 25 6 C 26 6 C 1.5230538 26 6 C 27 8 O 1.4310405 27 8 O 28 6 C 1.3155048 28 6 C 29 7 N 1.3145578 29 7 N 30 6 C 1.3394768 30 6 C 31 7 N 1.2945179 31 7 N 32 6 C 1.3567247 32 6 C 33 6 C 1.4051648 33 6 C 34 6 C 1.3733828 34 6 C 35 6 C 1.4005064 35 6 C 36 7 N 1.3117473 28 6 C 37 6 C 1.4331355 32 6 C 37 6 C 1.4091571 36 7 N 37 6 C 1.3365062 11 7 N 38 6 C 1.4455134 38 6 C 39 6 C 1.5396748 39 6 C 40 6 C 1.5232734 40 6 C 41 8 O 1.4301180 41 8 O 42 6 C 1.3218490 42 6 C 43 7 N 1.3138426 43 7 N 44 6 C 1.3388019 44 6 C 45 7 N 1.3005152 45 7 N 46 6 C 1.3570978 46 6 C 47 6 C 1.4104449 47 6 C 48 6 C 1.3703103 48 6 C 49 6 C 1.4061209 49 6 C 50 7 N 1.3076052 42 6 C 51 6 C 1.4346927 46 6 C 51 6 C 1.4155080 50 7 N 51 6 C 1.3412450 3 7 N 52 6 C 1.4526715 52 6 C 53 6 C 1.5438054 53 6 C 54 6 C 1.5384908 54 6 C 55 8 O 1.4088461 57 7 N 58 6 C 1.2951320 58 6 C 59 7 N 1.3218140 59 7 N 60 6 C 1.3610479 60 6 C 61 6 C 1.4011592 61 6 C 62 6 C 1.3779552 62 6 C 63 6 C 1.3844433 63 6 C 64 7 N 1.3300354 60 6 C 65 6 C 1.4109901 64 7 N 65 6 C 1.3200587 24 6 C 66 1 H 1.1010667 24 6 C 67 1 H 1.0951251 25 6 C 68 1 H 1.0910212 25 6 C 69 1 H 1.0910293 26 6 C 70 1 H 1.0940171 26 6 C 71 1 H 1.1068012 30 6 C 72 1 H 1.0836355 33 6 C 73 1 H 1.0795662 34 6 C 74 1 H 1.0789206 35 6 C 75 1 H 1.0820376 38 6 C 76 1 H 1.0984046 38 6 C 77 1 H 1.0974996 39 6 C 78 1 H 1.0925287 39 6 C 79 1 H 1.0984029 40 6 C 80 1 H 1.0931161 40 6 C 81 1 H 1.0924981 44 6 C 82 1 H 1.0790339 47 6 C 83 1 H 1.0791969 48 6 C 84 1 H 1.0785760 (min) 49 6 C 85 1 H 1.0816206 52 6 C 86 1 H 1.0975250 52 6 C 87 1 H 1.0969113 53 6 C 88 1 H 1.1001759 53 6 C 89 1 H 1.0915961 54 6 C 90 1 H 1.1002824 54 6 C 91 1 H 1.0963505 58 6 C 92 1 H 1.0925942 61 6 C 93 1 H 1.0831862 62 6 C 94 1 H 1.0814174 63 6 C 95 1 H 1.0844657 2 42 Mo 96 7 N 1.7287152 56 6 C 96 7 N 1.3881289 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0927952 1.1068012 1.0785760 6 C 6 C 23 1.4531442 1.5438054 1.3703103 6 C 7 N 27 1.3717523 1.4710869 1.2945179 6 C 8 O 5 1.3814717 1.4310405 1.3155048 7 N 42 Mo 4 1.8691053 1.9260864 1.7287152 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.87 14.36 17.56 21.51 26.28 31.04 eigval : 35.43 46.45 52.40 56.54 62.90 71.70 eigval : 75.87 76.63 83.18 94.41 102.56 109.23 eigval : 121.90 123.99 132.13 141.17 144.15 150.42 eigval : 158.33 159.64 166.88 172.83 180.25 189.45 eigval : 198.73 203.99 212.39 225.12 232.06 240.11 eigval : 241.72 246.60 262.13 271.36 276.46 282.61 eigval : 291.03 299.00 300.21 309.52 314.77 335.08 eigval : 363.01 367.04 374.54 387.93 392.66 395.77 eigval : 403.23 405.55 420.94 427.67 428.81 442.07 eigval : 456.86 461.43 463.42 465.23 482.33 489.04 eigval : 492.55 497.29 497.83 510.35 513.33 523.28 eigval : 526.33 530.27 539.60 546.25 551.14 569.55 eigval : 573.35 576.97 590.28 608.53 611.86 618.64 eigval : 619.69 635.05 648.74 649.87 659.21 708.33 eigval : 749.03 754.98 764.15 770.68 779.71 787.09 eigval : 796.00 797.58 797.82 810.12 815.84 822.98 eigval : 824.44 825.97 832.53 853.64 859.73 862.58 eigval : 865.22 878.06 897.16 899.44 901.57 907.13 eigval : 907.45 909.65 911.18 919.29 920.02 923.43 eigval : 924.38 934.12 941.36 945.72 950.27 972.61 eigval : 984.73 990.95 998.00 1006.06 1018.14 1030.27 eigval : 1034.02 1041.36 1041.49 1054.08 1063.36 1067.88 eigval : 1070.15 1074.93 1077.71 1079.80 1081.49 1084.53 eigval : 1086.57 1106.72 1107.76 1109.50 1112.61 1117.23 eigval : 1122.10 1126.89 1129.26 1129.96 1131.93 1133.66 eigval : 1137.70 1144.42 1153.35 1167.80 1173.31 1179.03 eigval : 1188.04 1191.79 1197.42 1201.44 1203.64 1210.43 eigval : 1212.33 1215.53 1225.06 1225.61 1229.88 1231.70 eigval : 1239.16 1243.49 1245.38 1252.87 1254.73 1256.45 eigval : 1259.88 1270.25 1276.20 1279.69 1282.59 1284.87 eigval : 1298.98 1305.75 1314.67 1316.86 1317.63 1319.97 eigval : 1320.49 1322.13 1326.21 1330.09 1333.93 1334.46 eigval : 1336.72 1339.67 1341.58 1342.22 1345.02 1345.31 eigval : 1348.58 1353.35 1364.38 1371.83 1380.94 1394.54 eigval : 1403.40 1413.29 1423.61 1424.43 1432.12 1432.91 eigval : 1438.80 1440.21 1441.34 1443.70 1444.91 1448.81 eigval : 1452.30 1456.53 1457.56 1459.40 1470.66 1482.29 eigval : 1486.37 1487.71 1488.54 1529.70 1541.70 1547.76 eigval : 1552.72 1558.48 1569.19 1582.00 1593.55 1633.45 eigval : 2785.03 2840.69 2842.17 2842.80 2858.83 2861.70 eigval : 2876.10 2880.58 2885.70 2890.14 2891.77 2895.29 eigval : 2906.94 2909.44 2910.70 2913.55 2914.35 2915.71 eigval : 2916.48 2919.26 2947.55 2949.54 2952.96 2961.78 eigval : 2966.08 2969.98 2970.97 2971.25 2985.59 2991.19 eigval : 2994.14 3014.11 3036.65 3042.11 3058.99 3061.41 eigval : 3067.32 3089.57 3093.03 3099.84 3100.80 3103.89 reduced masses (amu) 1: 22.65 2: 23.62 3: 14.49 4: 20.93 5: 16.71 6: 13.19 7: 11.72 8: 15.03 9: 12.03 10: 12.01 11: 15.53 12: 13.45 13: 11.89 14: 12.75 15: 16.22 16: 12.90 17: 12.99 18: 13.91 19: 11.87 20: 15.32 21: 12.80 22: 9.33 23: 13.46 24: 13.35 25: 12.69 26: 16.13 27: 12.31 28: 12.12 29: 20.19 30: 13.92 31: 15.21 32: 13.41 33: 13.81 34: 12.50 35: 10.63 36: 13.27 37: 12.93 38: 11.82 39: 9.99 40: 11.41 41: 16.45 42: 11.55 43: 11.68 44: 13.34 45: 11.85 46: 27.48 47: 18.53 48: 20.24 49: 11.59 50: 14.03 51: 15.29 52: 20.98 53: 13.61 54: 17.11 55: 13.77 56: 16.66 57: 15.55 58: 13.91 59: 10.74 60: 10.87 61: 12.42 62: 13.68 63: 11.15 64: 10.92 65: 10.46 66: 10.02 67: 13.04 68: 11.19 69: 12.00 70: 12.42 71: 10.80 72: 12.30 73: 12.77 74: 12.11 75: 11.07 76: 11.90 77: 11.78 78: 12.41 79: 13.20 80: 12.95 81: 14.21 82: 16.23 83: 16.67 84: 12.99 85: 11.87 86: 11.22 87: 9.92 88: 11.61 89: 11.89 90: 11.83 91: 10.82 92: 10.65 93: 12.99 94: 13.74 95: 11.49 96: 12.10 97: 9.92 98: 12.20 99: 11.95 100: 10.82 101: 4.91 102: 4.44 103: 4.21 104: 4.71 105: 5.18 106: 9.13 107: 11.15 108: 10.38 109: 11.38 110: 10.53 111: 9.02 112: 13.96 113: 4.50 114: 5.40 115: 5.05 116: 5.26 117: 7.83 118: 11.12 119: 4.19 120: 6.79 121: 8.59 122: 4.31 123: 3.67 124: 7.97 125: 3.61 126: 5.12 127: 3.85 128: 9.28 129: 6.29 130: 8.95 131: 10.47 132: 8.51 133: 9.68 134: 10.73 135: 9.10 136: 7.77 137: 9.01 138: 8.93 139: 8.58 140: 10.85 141: 7.67 142: 8.11 143: 7.54 144: 7.38 145: 7.17 146: 7.57 147: 7.84 148: 7.78 149: 9.34 150: 9.22 151: 9.46 152: 8.55 153: 7.60 154: 8.62 155: 9.29 156: 9.95 157: 8.10 158: 7.46 159: 5.38 160: 5.28 161: 5.77 162: 8.32 163: 8.21 164: 8.11 165: 7.62 166: 3.19 167: 3.85 168: 8.53 169: 6.06 170: 5.28 171: 5.37 172: 7.34 173: 5.60 174: 5.76 175: 5.98 176: 7.52 177: 5.66 178: 5.43 179: 5.45 180: 9.04 181: 3.32 182: 4.77 183: 3.61 184: 3.87 185: 3.35 186: 4.86 187: 3.65 188: 3.08 189: 6.54 190: 6.66 191: 7.56 192: 8.68 193: 7.69 194: 3.76 195: 10.92 196: 4.19 197: 4.39 198: 11.22 199: 4.59 200: 4.83 201: 8.67 202: 4.13 203: 4.33 204: 3.83 205: 8.49 206: 3.75 207: 6.96 208: 4.26 209: 3.95 210: 4.59 211: 3.53 212: 11.51 213: 10.06 214: 11.32 215: 11.04 216: 11.92 217: 3.08 218: 2.27 219: 2.06 220: 10.56 221: 10.02 222: 2.85 223: 2.16 224: 4.57 225: 2.73 226: 3.76 227: 6.62 228: 4.37 229: 7.43 230: 1.91 231: 2.10 232: 1.96 233: 11.70 234: 11.85 235: 1.89 236: 1.88 237: 1.88 238: 11.97 239: 11.88 240: 11.76 241: 11.58 242: 12.36 243: 12.08 244: 11.93 245: 12.17 246: 12.20 247: 1.73 248: 1.88 249: 1.91 250: 1.91 251: 1.74 252: 1.72 253: 1.72 254: 1.51 255: 1.55 256: 1.57 257: 1.75 258: 1.69 259: 1.71 260: 1.68 261: 1.72 262: 1.77 263: 1.76 264: 1.66 265: 1.76 266: 1.75 267: 1.73 268: 1.71 269: 1.72 270: 1.72 271: 1.70 272: 1.68 273: 1.64 274: 1.76 275: 1.96 276: 1.88 277: 1.61 278: 1.77 279: 1.77 280: 1.78 281: 1.88 282: 1.79 283: 1.80 284: 1.80 285: 1.80 286: 1.85 287: 1.88 288: 1.91 IR intensities (km·mol⁻¹) 1: 0.43 2: 1.77 3: 1.05 4: 1.81 5: 0.12 6: 0.70 7: 1.43 8: 0.61 9: 0.93 10: 1.18 11: 1.21 12: 0.10 13: 0.45 14: 0.87 15: 2.22 16: 1.60 17: 1.97 18: 2.96 19: 0.08 20: 4.09 21: 1.33 22: 1.73 23: 1.77 24: 5.07 25: 2.19 26: 1.59 27: 5.61 28: 10.07 29: 11.30 30: 3.32 31: 0.40 32: 4.02 33: 11.63 34: 0.98 35: 2.09 36: 3.14 37: 3.80 38: 3.73 39: 5.52 40: 3.90 41: 3.13 42: 2.75 43: 3.87 44: 13.60 45: 1.41 46: 6.32 47: 11.70 48: 6.01 49: 4.03 50: 0.92 51: 0.59 52: 9.15 53: 3.99 54: 18.50 55: 0.80 56: 20.09 57: 23.72 58: 25.58 59: 4.24 60: 1.30 61: 3.71 62: 1.88 63: 11.37 64: 13.95 65: 19.61 66: 3.45 67: 30.83 68: 5.85 69: 13.36 70: 8.51 71: 17.39 72: 1.22 73: 59.97 74: 9.86 75: 5.49 76: 9.44 77: 11.37 78: 8.43 79: 18.74 80: 20.94 81: 27.40 82: 54.24 83: 30.23 84: 9.92 85: 6.66 86: 5.89 87: 1.22 88: 2.19 89: 5.13 90: 23.05 91: 6.88 92: 2.38 93:106.72 94: 3.39 95: 30.43 96: 48.65 97: 61.29 98: 13.05 99: 9.74 100: 74.93 101: 67.32 102: 2.82 103: 22.04 104: 43.96 105: 42.01 106: 80.98 107: 46.88 108: 44.31 109: 47.19 110: 21.42 111: 11.04 112: 11.62 113: 6.51 114: 12.96 115: 9.38 116: 13.94 117: 31.94 118: 57.74 119: 0.11 120: 2.44 121: 11.27 122: 0.52 123: 1.95 124: 5.49 125: 0.56 126: 5.16 127: 1.44 128:128.09 129: 6.33 130: 48.18 131: 5.77 132: 56.83 133: 15.82 134: 31.46 135: 14.69 136: 14.47 137: 8.93 138: 20.48 139: 3.68 140: 6.37 141: 0.06 142: 6.50 143: 7.77 144: 28.64 145: 8.51 146: 5.29 147: 12.50 148: 5.82 149: 24.46 150: 22.33 151: 17.51 152: 19.31 153: 49.23 154:149.47 155:117.17 156: 98.72 157: 13.65 158: 47.68 159: 35.58 160: 18.87 161: 9.54 162: 17.98 163: 50.80 164: 4.08 165: 12.59 166: 8.77 167: 2.86 168: 13.61 169: 7.21 170: 2.11 171: 7.81 172: 6.53 173: 7.25 174: 9.34 175: 7.22 176: 18.35 177: 26.65 178: 17.30 179: 15.56 180: 32.41 181: 27.73 182: 23.60 183: 11.23 184: 32.78 185: 31.39 186: 24.19 187: 3.81 188: 6.96 189: 26.73 190: 4.69 191: 49.34 192: 23.44 193: 13.01 194: 1.42 195: 40.01 196: 3.99 197: 8.85 198: 28.96 199: 5.02 200: 18.33 201: 16.75 202: 25.32 203: 2.11 204: 5.08 205: 36.15 206: 10.98 207: 42.95 208: 4.12 209: 3.14 210: 66.31 211: 9.87 212: 79.97 213:109.69 214: 55.77 215:120.60 216: 35.26 217: 11.73 218: 27.46 219: 6.42 220:244.47 221:370.08 222: 24.45 223: 13.35 224: 81.79 225: 69.85 226:120.93 227: 83.05 228: 62.49 229: 88.66 230: 8.39 231: 7.11 232: 3.37 233:456.02 234:438.40 235: 3.89 236: 4.98 237: 4.70 238: 18.25 239: 40.89 240:213.83 241: 93.15 242:163.78 243: 76.10 244: 33.54 245:119.45 246:****** 247: 16.07 248: 23.64 249: 22.64 250: 28.25 251: 48.62 252: 79.64 253:105.62 254: 43.77 255: 68.86 256: 65.72 257: 62.55 258: 43.32 259: 66.67 260: 72.13 261:316.48 262: 12.50 263: 17.30 264: 84.50 265: 11.85 266: 88.89 267: 15.76 268: 12.19 269: 9.96 270: 10.10 271: 30.55 272: 24.01 273: 6.03 274: 85.83 275: 3.36 276: 19.69 277: 26.38 278: 94.96 279:109.29 280: 35.67 281:175.89 282: 31.98 283: 8.87 284: 6.03 285: 4.69 286: 61.67 287: 17.31 288: 15.23 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 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 282 : : # 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 6.87 -2.61104 ( 0.04%) -1.64455 ( 99.96%) -1.64489 2 14.36 -2.17409 ( 0.68%) -1.42607 ( 99.32%) -1.43113 3 17.56 -2.05486 ( 1.50%) -1.36643 ( 98.50%) -1.37676 4 21.51 -1.93479 ( 3.31%) -1.30635 ( 96.69%) -1.32718 5 26.28 -1.81638 ( 7.09%) -1.24709 ( 92.91%) -1.28745 6 31.04 -1.71786 ( 12.93%) -1.19776 ( 87.07%) -1.26503 7 35.43 -1.63962 ( 20.14%) -1.15855 ( 79.86%) -1.25545 8 46.45 -1.47968 ( 42.70%) -1.07833 ( 57.30%) -1.24970 9 52.40 -1.40869 ( 54.67%) -1.04267 ( 45.33%) -1.24277 10 56.54 -1.36383 ( 62.06%) -1.02010 ( 37.94%) -1.23341 11 62.90 -1.30118 ( 71.46%) -0.98856 ( 28.54%) -1.21196 12 71.70 -1.22425 ( 80.87%) -0.94976 ( 19.13%) -1.17175 13 75.87 -1.19110 ( 84.13%) -0.93301 ( 15.87%) -1.15014 14 76.63 -1.18529 ( 84.65%) -0.93007 ( 15.35%) -1.14612 15 83.18 -1.13725 ( 88.45%) -0.90575 ( 11.55%) -1.11052 16 94.41 -1.06339 ( 92.71%) -0.86826 ( 7.29%) -1.04915 17 102.56 -1.01522 ( 94.65%) -0.84372 ( 5.35%) -1.00605 18 109.23 -0.97871 ( 95.79%) -0.82506 ( 4.21%) -0.97224 19 121.90 -0.91533 ( 97.25%) -0.79254 ( 2.75%) -0.91195 20 123.99 -0.90555 ( 97.42%) -0.78751 ( 2.58%) -0.90251 21 132.13 -0.86907 ( 97.99%) -0.76868 ( 2.01%) -0.86705 22 141.17 -0.83123 ( 98.45%) -0.74907 ( 1.55%) -0.82996 23 144.15 -0.81933 ( 98.57%) -0.74288 ( 1.43%) -0.81824 24 150.42 -0.79515 ( 98.79%) -0.73027 ( 1.21%) -0.79437 25 158.33 -0.76615 ( 99.02%) -0.71509 ( 0.98%) -0.76565 26 159.64 -0.76150 ( 99.05%) -0.71265 ( 0.95%) -0.76104 27 166.88 -0.73653 ( 99.20%) -0.69950 ( 0.80%) -0.73624 28 172.83 -0.71690 ( 99.30%) -0.68912 ( 0.70%) -0.71671 29 180.25 -0.69345 ( 99.41%) -0.67667 ( 0.59%) -0.69335 30 189.45 -0.66583 ( 99.52%) -0.66193 ( 0.48%) -0.66581 31 198.73 -0.63948 ( 99.60%) -0.64776 ( 0.40%) -0.63951 32 203.99 -0.62515 ( 99.64%) -0.64001 ( 0.36%) -0.62521 33 212.39 -0.60317 ( 99.69%) -0.62806 ( 0.31%) -0.60325 34 225.12 -0.57172 ( 99.76%) -0.61082 ( 0.24%) -0.57181 35 232.06 -0.55543 ( 99.78%) -0.60182 ( 0.22%) -0.55553 36 240.11 -0.53729 ( 99.81%) -0.59172 ( 0.19%) -0.53739 37 241.72 -0.53374 ( 99.82%) -0.58974 ( 0.18%) -0.53384 38 246.60 -0.52318 ( 99.83%) -0.58382 ( 0.17%) -0.52329 39 262.13 -0.49120 ( 99.87%) -0.56572 ( 0.13%) -0.49130 40 271.36 -0.47333 ( 99.88%) -0.55548 ( 0.12%) -0.47342 41 276.46 -0.46376 ( 99.89%) -0.54996 ( 0.11%) -0.46385 42 282.61 -0.45253 ( 99.90%) -0.54344 ( 0.10%) -0.45262 43 291.03 -0.43767 ( 99.91%) -0.53475 ( 0.09%) -0.43776 44 299.00 -0.42411 ( 99.92%) -0.52674 ( 0.08%) -0.42419 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.278E+22 27903.822 172.769 174.349 ROT 0.742E+08 888.752 2.981 38.994 INT 0.206E+30 28792.575 175.750 213.343 TR 0.225E+29 1481.254 4.968 45.950 TOT 30273.8287 180.7183 259.2934 1084.8834 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.482444E-01 0.799091E+00 0.123199E+00 0.675892E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.316658440137 Eh :: ::.................................................:: :: total energy -153.992550885269 Eh :: :: zero point energy 0.750846670315 Eh :: :: G(RRHO) w/o ZPVE -0.074954225183 Eh :: :: G(RRHO) contrib. 0.675892445132 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.992550885269 Eh | | TOTAL ENTHALPY -153.193459797996 Eh | | TOTAL FREE ENERGY -153.316658440137 Eh | | GRADIENT NORM 0.000867360663 Eh/α | | HOMO-LUMO GAP 0.710962571028 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:08.065 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.814 sec * cpu-time: 0 d, 0 h, 7 min, 2.834 sec * ratio c/w: 11.806 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.361 sec * cpu-time: 0 d, 0 h, 0 min, 4.280 sec * ratio c/w: 11.868 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.447 sec * cpu-time: 0 d, 0 h, 2 min, 17.283 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.616 sec * cpu-time: 0 d, 0 h, 4 min, 38.695 sec * ratio c/w: 11.801 speedup