----------------------------------------------------------- | ===================== | | 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 12:30:39.340 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node317 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 312 : : # atomic orbitals 311 : : # shells 197 : : # electrons 317 : : 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 -169.3590754 -0.169359E+03 0.445E+00 1.10 0.0 T 2 -169.1287943 0.230281E+00 0.572E+00 0.40 1.0 T 3 -170.5861054 -0.145731E+01 0.354E+00 0.89 1.0 T 4 -170.8686376 -0.282532E+00 0.129E+00 0.90 1.0 T 5 -170.8649247 0.371290E-02 0.131E+00 0.84 1.0 T 6 -170.8750765 -0.101518E-01 0.593E-01 0.84 1.0 T 7 -170.8778997 -0.282322E-02 0.186E-01 0.86 1.0 T 8 -170.8783072 -0.407450E-03 0.131E-01 0.85 1.0 T 9 -170.8784301 -0.122909E-03 0.547E-02 0.85 1.0 T 10 -170.8784590 -0.289245E-04 0.194E-02 0.85 1.0 T 11 -170.8784601 -0.112224E-05 0.201E-02 0.85 1.0 T 12 -170.8784665 -0.636472E-05 0.453E-03 0.85 1.9 T 13 -170.8784676 -0.113695E-05 0.184E-03 0.85 4.6 T 14 -170.8784677 -0.437388E-07 0.210E-03 0.85 4.0 T 15 -170.8784677 -0.213191E-07 0.835E-04 0.85 10.1 T 16 -170.8784677 -0.156024E-07 0.371E-04 0.85 22.7 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6585344 -17.9196 ... ... ... ... 153 2.0000 -0.3365752 -9.1587 154 2.0000 -0.3341272 -9.0921 155 2.0000 -0.3244310 -8.8282 156 2.0000 -0.3182144 -8.6591 157 2.0000 -0.3112851 -8.4705 158 2.0000 -0.3023611 -8.2277 159 1.0000 -0.2302943 -6.2666 (HOMO) 160 -0.1991542 -5.4193 (LUMO) 161 -0.1791731 -4.8755 162 -0.1448098 -3.9405 163 -0.0727222 -1.9789 164 -0.0307405 -0.8365 ... ... ... 311 2.0896185 56.8614 ------------------------------------------------------------- HL-Gap 0.0311402 Eh 0.8474 eV Fermi-level -0.2405260 Eh -6.5450 eV SCC (total) 0 d, 0 h, 0 min, 0.430 sec SCC setup ... 0 min, 0.006 sec ( 1.451%) Dispersion ... 0 min, 0.006 sec ( 1.446%) classical contributions ... 0 min, 0.001 sec ( 0.160%) integral evaluation ... 0 min, 0.018 sec ( 4.229%) iterations ... 0 min, 0.291 sec ( 67.695%) molecular gradient ... 0 min, 0.106 sec ( 24.546%) printout ... 0 min, 0.002 sec ( 0.461%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.828344267042 Eh :: :: total w/o Gsasa/hb -168.785057955381 Eh :: :: gradient norm 0.086239277497 Eh/a0 :: :: HOMO-LUMO gap 0.847367680008 eV :: ::.................................................:: :: SCC energy -170.878467702123 Eh :: :: -> isotropic ES 0.109961853977 Eh :: :: -> anisotropic ES 0.049386386165 Eh :: :: -> anisotropic XC 0.109393719359 Eh :: :: -> dispersion -0.192458810828 Eh :: :: -> Gsolv -0.048733850696 Eh :: :: -> Gelec -0.005447539036 Eh :: :: -> Gsasa -0.047810191532 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.036537208881 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 423 : : ANC micro-cycles 20 : : degrees of freedom 417 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0208435271202876E-002 Lowest eigenvalues of input Hessian 0.010000 0.010118 0.010188 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010210 0.010233 0.010338 0.010353 0.010440 0.010612 0.010759 0.010805 0.010869 Highest eigenvalues 1.439042 1.454429 1.468070 1.485649 1.495864 1.868977 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.8784677 -0.170878E+03 0.136E-04 0.85 0.0 T 2 -170.8784677 0.196840E-08 0.276E-04 0.85 30.5 T 3 -170.8784677 -0.284561E-08 0.592E-05 0.85 142.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.104 sec * total energy : -168.8283443 Eh change -0.2420762E-08 Eh gradient norm : 0.0862410 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3857463 α lambda -0.1768925E-01 maximum displ.: 0.0925665 α in ANC's #69, #82, #63, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.9736514 -0.170974E+03 0.177E-01 0.89 0.0 T 2 -170.9731513 0.500084E-03 0.300E-01 0.91 1.0 T 3 -170.9739401 -0.788765E-03 0.719E-02 0.90 1.0 T 4 -170.9738869 0.532464E-04 0.415E-02 0.89 1.0 T 5 -170.9739466 -0.597523E-04 0.170E-02 0.90 1.0 T 6 -170.9739545 -0.789440E-05 0.701E-03 0.90 1.2 T 7 -170.9739548 -0.246591E-06 0.414E-03 0.90 2.0 T 8 -170.9739550 -0.218470E-06 0.167E-03 0.90 5.0 T 9 -170.9739550 -0.176490E-07 0.162E-03 0.90 5.2 T 10 -170.9739550 -0.202729E-07 0.311E-04 0.90 27.1 T 11 -170.9739550 0.116438E-08 0.250E-04 0.90 33.7 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.105 sec * total energy : -168.8400425 Eh change -0.1169819E-01 Eh gradient norm : 0.0394239 Eh/α predicted -0.1016188E-01 ( -13.13%) displ. norm : 0.4029533 α lambda -0.6423729E-02 maximum displ.: 0.1341928 α in ANC's #47, #48, #40, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.0318712 -0.171032E+03 0.185E-01 0.80 0.0 T 2 -171.0314364 0.434772E-03 0.331E-01 0.79 1.0 T 3 -171.0322018 -0.765407E-03 0.585E-02 0.80 1.0 T 4 -171.0321985 0.332220E-05 0.320E-02 0.79 1.0 T 5 -171.0322170 -0.184879E-04 0.278E-02 0.79 1.0 T 6 -171.0322209 -0.394962E-05 0.484E-03 0.79 1.7 T 7 -171.0322210 -0.126778E-06 0.357E-03 0.79 2.4 T 8 -171.0322213 -0.231913E-06 0.242E-03 0.79 3.5 T 9 -171.0322213 -0.341855E-07 0.127E-03 0.79 6.6 T 10 -171.0322213 -0.276682E-07 0.435E-04 0.79 19.3 T 11 -171.0322213 -0.621054E-08 0.280E-04 0.79 30.1 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.104 sec * total energy : -168.8420141 Eh change -0.1971626E-02 Eh gradient norm : 0.0214459 Eh/α predicted -0.3733382E-02 ( 89.36%) displ. norm : 0.2988910 α lambda -0.3515744E-02 maximum displ.: 0.1251873 α in ANC's #47, #38, #45, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.0389028 -0.171039E+03 0.128E-01 0.88 0.0 T 2 -171.0387054 0.197415E-03 0.193E-01 0.89 1.0 T 3 -171.0390406 -0.335258E-03 0.561E-02 0.88 1.0 T 4 -171.0390222 0.184270E-04 0.401E-02 0.88 1.0 T 5 -171.0390531 -0.309372E-04 0.155E-02 0.89 1.0 T 6 -171.0390570 -0.389620E-05 0.513E-03 0.89 1.6 T 7 -171.0390569 0.104759E-06 0.341E-03 0.89 2.5 T 8 -171.0390571 -0.234782E-06 0.150E-03 0.89 5.6 T 9 -171.0390572 -0.240496E-07 0.106E-03 0.89 8.0 T 10 -171.0390572 -0.108517E-07 0.212E-04 0.89 39.7 T 11 -171.0390572 -0.825423E-09 0.155E-04 0.89 54.5 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.105 sec * total energy : -168.8431632 Eh change -0.1149111E-02 Eh gradient norm : 0.0149289 Eh/α predicted -0.1914999E-02 ( 66.65%) displ. norm : 0.1352650 α lambda -0.1013499E-02 maximum displ.: 0.0360910 α in ANC's #9, #41, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.0206384 -0.171021E+03 0.455E-02 0.87 0.0 T 2 -171.0206206 0.177823E-04 0.730E-02 0.88 1.0 T 3 -171.0206547 -0.340174E-04 0.189E-02 0.87 1.0 T 4 -171.0206522 0.240424E-05 0.150E-02 0.87 1.0 T 5 -171.0206557 -0.341223E-05 0.462E-03 0.87 1.8 T 6 -171.0206559 -0.248693E-06 0.222E-03 0.87 3.8 T 7 -171.0206560 -0.747802E-07 0.142E-03 0.87 5.9 T 8 -171.0206560 -0.170339E-07 0.591E-04 0.87 14.3 T 9 -171.0206560 0.169661E-08 0.460E-04 0.87 18.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.104 sec * total energy : -168.8437658 Eh change -0.6026394E-03 Eh gradient norm : 0.0048627 Eh/α predicted -0.5160269E-03 ( -14.37%) displ. norm : 0.1703375 α lambda -0.3383672E-03 maximum displ.: 0.0510733 α in ANC's #23, #9, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.0175601 -0.171018E+03 0.233E-02 0.86 0.0 T 2 -171.0175563 0.376983E-05 0.321E-02 0.86 1.0 T 3 -171.0175640 -0.765334E-05 0.119E-02 0.86 1.0 T 4 -171.0175639 0.848223E-07 0.987E-03 0.86 1.0 T 5 -171.0175645 -0.545383E-06 0.410E-03 0.86 2.1 T 6 -171.0175647 -0.206043E-06 0.107E-03 0.86 7.9 T 7 -171.0175647 0.146218E-08 0.945E-04 0.86 8.9 T 8 -171.0175647 -0.799099E-08 0.174E-04 0.86 48.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.104 sec * total energy : -168.8440178 Eh change -0.2519982E-03 Eh gradient norm : 0.0033115 Eh/α predicted -0.1740977E-03 ( -30.91%) displ. norm : 0.3071071 α lambda -0.3723541E-03 maximum displ.: 0.0992365 α in ANC's #9, #22, #23, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.0164313 -0.171016E+03 0.371E-02 0.85 0.0 T 2 -171.0164089 0.223951E-04 0.619E-02 0.86 1.0 T 3 -171.0164405 -0.315876E-04 0.159E-02 0.85 1.0 T 4 -171.0164388 0.164796E-05 0.161E-02 0.85 1.0 T 5 -171.0164411 -0.226549E-05 0.441E-03 0.85 1.9 T 6 -171.0164413 -0.195204E-06 0.200E-03 0.85 4.2 T 7 -171.0164413 -0.280161E-07 0.811E-04 0.85 10.4 T 8 -171.0164413 -0.263384E-08 0.386E-04 0.85 21.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.104 sec * total energy : -168.8442661 Eh change -0.2482856E-03 Eh gradient norm : 0.0043997 Eh/α predicted -0.2037500E-03 ( -17.94%) displ. norm : 0.2371804 α lambda -0.1928140E-03 maximum displ.: 0.0783216 α in ANC's #9, #22, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.0183704 -0.171018E+03 0.288E-02 0.85 0.0 T 2 -171.0183598 0.106703E-04 0.514E-02 0.86 1.0 T 3 -171.0183743 -0.145349E-04 0.114E-02 0.86 1.0 T 4 -171.0183736 0.639322E-06 0.122E-02 0.86 1.0 T 5 -171.0183745 -0.850149E-06 0.237E-03 0.86 3.6 T 6 -171.0183746 -0.781636E-07 0.118E-03 0.86 7.1 T 7 -171.0183746 -0.130750E-07 0.624E-04 0.86 13.5 T 8 -171.0183746 -0.223406E-08 0.153E-04 0.86 54.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.105 sec * total energy : -168.8444073 Eh change -0.1411399E-03 Eh gradient norm : 0.0041304 Eh/α predicted -0.1018321E-03 ( -27.85%) displ. norm : 0.2639230 α lambda -0.1825785E-03 maximum displ.: 0.0860321 α in ANC's #9, #10, #22, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.0214542 -0.171021E+03 0.341E-02 0.86 0.0 T 2 -171.0214362 0.179953E-04 0.683E-02 0.86 1.0 T 3 -171.0214611 -0.248493E-04 0.116E-02 0.86 1.0 T 4 -171.0214594 0.174231E-05 0.122E-02 0.86 1.0 T 5 -171.0214612 -0.182029E-05 0.511E-03 0.86 1.6 T 6 -171.0214614 -0.255520E-06 0.127E-03 0.86 6.6 T 7 -171.0214614 -0.119449E-07 0.784E-04 0.86 10.7 T 8 -171.0214614 -0.569636E-08 0.221E-04 0.86 38.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.104 sec * total energy : -168.8445386 Eh change -0.1313177E-03 Eh gradient norm : 0.0030783 Eh/α predicted -0.9766071E-04 ( -25.63%) displ. norm : 0.2431276 α lambda -0.1322202E-03 maximum displ.: 0.0826843 α in ANC's #10, #20, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.0229506 -0.171023E+03 0.326E-02 0.86 0.0 T 2 -171.0229308 0.198113E-04 0.708E-02 0.86 1.0 T 3 -171.0229578 -0.269329E-04 0.101E-02 0.86 1.0 T 4 -171.0229550 0.271231E-05 0.119E-02 0.86 1.0 T 5 -171.0229579 -0.284412E-05 0.514E-03 0.86 1.6 T 6 -171.0229581 -0.247304E-06 0.137E-03 0.86 6.1 T 7 -171.0229581 -0.182112E-07 0.744E-04 0.86 11.3 T 8 -171.0229582 -0.522189E-08 0.247E-04 0.86 34.1 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.104 sec * total energy : -168.8446312 Eh change -0.9266508E-04 Eh gradient norm : 0.0022027 Eh/α predicted -0.7001937E-04 ( -24.44%) displ. norm : 0.2104656 α lambda -0.8709122E-04 maximum displ.: 0.0755210 α in ANC's #10, #20, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.0228446 -0.171023E+03 0.257E-02 0.86 0.0 T 2 -171.0228334 0.112055E-04 0.535E-02 0.86 1.0 T 3 -171.0228486 -0.151398E-04 0.829E-03 0.86 1.0 T 4 -171.0228465 0.201469E-05 0.954E-03 0.86 1.0 T 5 -171.0228486 -0.206545E-05 0.305E-03 0.86 2.8 T 6 -171.0228487 -0.116155E-06 0.111E-03 0.86 7.6 T 7 -171.0228487 -0.170033E-07 0.488E-04 0.86 17.3 T 8 -171.0228487 -0.152806E-08 0.210E-04 0.86 40.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.104 sec * total energy : -168.8446934 Eh change -0.6219119E-04 Eh gradient norm : 0.0021131 Eh/α predicted -0.4547738E-04 ( -26.87%) displ. norm : 0.2007162 α lambda -0.7385020E-04 maximum displ.: 0.0727563 α in ANC's #20, #9, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.0221013 -0.171022E+03 0.204E-02 0.85 0.0 T 2 -171.0220973 0.401883E-05 0.362E-02 0.86 1.0 T 3 -171.0221030 -0.567129E-05 0.815E-03 0.85 1.0 T 4 -171.0221025 0.476095E-06 0.617E-03 0.85 1.4 T 5 -171.0221031 -0.553777E-06 0.160E-03 0.85 5.3 T 6 -171.0221031 -0.406272E-07 0.715E-04 0.85 11.8 T 7 -171.0221031 -0.844980E-08 0.378E-04 0.85 22.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.105 sec * total energy : -168.8447471 Eh change -0.5368419E-04 Eh gradient norm : 0.0023026 Eh/α predicted -0.3841564E-04 ( -28.44%) displ. norm : 0.2027356 α lambda -0.6830660E-04 maximum displ.: 0.0727245 α in ANC's #9, #10, #20, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.0210156 -0.171021E+03 0.160E-02 0.85 0.0 T 2 -171.0210155 0.140339E-06 0.154E-02 0.85 1.0 T 3 -171.0210161 -0.612069E-06 0.110E-02 0.85 1.0 T 4 -171.0210161 0.196057E-07 0.619E-03 0.85 1.4 T 5 -171.0210164 -0.351565E-06 0.211E-03 0.85 4.0 T 6 -171.0210165 -0.814639E-07 0.508E-04 0.85 16.6 T 7 -171.0210165 0.277635E-08 0.335E-04 0.85 25.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.105 sec * total energy : -168.8447972 Eh change -0.5013346E-04 Eh gradient norm : 0.0023883 Eh/α predicted -0.3556156E-04 ( -29.07%) displ. norm : 0.2024620 α lambda -0.6184939E-04 maximum displ.: 0.0763808 α in ANC's #9, #10, #14, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.0204851 -0.171020E+03 0.151E-02 0.85 0.0 T 2 -171.0204831 0.204795E-05 0.154E-02 0.85 1.0 T 3 -171.0204862 -0.312635E-05 0.115E-02 0.85 1.0 T 4 -171.0204853 0.904187E-06 0.615E-03 0.85 1.4 T 5 -171.0204869 -0.162521E-05 0.260E-03 0.85 3.2 T 6 -171.0204870 -0.115416E-06 0.666E-04 0.85 12.6 T 7 -171.0204870 -0.492199E-08 0.411E-04 0.85 20.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.8448420 Eh change -0.4473820E-04 Eh gradient norm : 0.0020892 Eh/α predicted -0.3219563E-04 ( -28.04%) displ. norm : 0.1848691 α lambda -0.5064689E-04 maximum displ.: 0.0718841 α in ANC's #9, #14, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.0205690 -0.171021E+03 0.153E-02 0.84 0.0 T 2 -171.0205645 0.458983E-05 0.230E-02 0.84 1.0 T 3 -171.0205716 -0.714423E-05 0.789E-03 0.85 1.1 T 4 -171.0205695 0.205804E-05 0.686E-03 0.84 1.2 T 5 -171.0205716 -0.210656E-05 0.294E-03 0.84 2.9 T 6 -171.0205717 -0.836729E-07 0.918E-04 0.84 9.2 T 7 -171.0205717 -0.137384E-07 0.351E-04 0.84 24.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8448797 Eh change -0.3767583E-04 Eh gradient norm : 0.0017358 Eh/α predicted -0.2619058E-04 ( -30.48%) displ. norm : 0.2877476 α lambda -0.4863313E-04 maximum displ.: 0.1128435 α in ANC's #9, #3, #14, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.0217321 -0.171022E+03 0.241E-02 0.84 0.0 T 2 -171.0217228 0.926232E-05 0.368E-02 0.84 1.0 T 3 -171.0217373 -0.145509E-04 0.121E-02 0.84 1.0 T 4 -171.0217333 0.401015E-05 0.109E-02 0.84 1.0 T 5 -171.0217375 -0.418671E-05 0.387E-03 0.84 2.2 T 6 -171.0217376 -0.114096E-06 0.151E-03 0.84 5.6 T 7 -171.0217377 -0.355076E-07 0.504E-04 0.84 16.7 T 8 -171.0217377 0.315512E-08 0.365E-04 0.84 23.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.105 sec * total energy : -168.8449231 Eh change -0.4339972E-04 Eh gradient norm : 0.0024049 Eh/α predicted -0.2521627E-04 ( -41.90%) displ. norm : 0.1135224 α lambda -0.2925415E-04 maximum displ.: 0.0459724 α in ANC's #9, #14, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.0216781 -0.171022E+03 0.926E-03 0.84 0.0 T 2 -171.0216778 0.261252E-06 0.114E-02 0.84 1.0 T 3 -171.0216783 -0.459070E-06 0.531E-03 0.84 1.6 T 4 -171.0216782 0.870889E-07 0.312E-03 0.84 2.7 T 5 -171.0216783 -0.143538E-06 0.641E-04 0.84 13.1 T 6 -171.0216783 -0.498099E-08 0.274E-04 0.84 30.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.105 sec * total energy : -168.8449458 Eh change -0.2270118E-04 Eh gradient norm : 0.0018462 Eh/α predicted -0.1481642E-04 ( -34.73%) displ. norm : 0.3588268 α lambda -0.6444557E-04 maximum displ.: 0.1306713 α in ANC's #3, #9, #14, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.0238707 -0.171024E+03 0.260E-02 0.85 0.0 T 2 -171.0238688 0.183670E-05 0.260E-02 0.85 1.0 T 3 -171.0238714 -0.256419E-05 0.182E-02 0.85 1.0 T 4 -171.0238724 -0.103495E-05 0.730E-03 0.85 1.2 T 5 -171.0238729 -0.507465E-06 0.302E-03 0.85 2.8 T 6 -171.0238730 -0.113431E-06 0.890E-04 0.85 9.5 T 7 -171.0238730 -0.143493E-08 0.834E-04 0.85 10.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8449825 Eh change -0.3676025E-04 Eh gradient norm : 0.0032677 Eh/α predicted -0.3406835E-04 ( -7.32%) displ. norm : 0.0757893 α lambda -0.2743621E-04 maximum displ.: 0.0282070 α in ANC's #9, #3, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.0224037 -0.171022E+03 0.786E-03 0.85 0.0 T 2 -171.0224035 0.154021E-06 0.110E-02 0.85 1.0 T 3 -171.0224040 -0.476769E-06 0.413E-03 0.85 2.0 T 4 -171.0224040 0.213911E-07 0.269E-03 0.85 3.1 T 5 -171.0224041 -0.585078E-07 0.133E-03 0.85 6.3 T 6 -171.0224041 -0.184382E-07 0.222E-04 0.85 38.0 T 7 -171.0224041 -0.144126E-09 0.235E-04 0.85 35.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -168.8450038 Eh change -0.2123018E-04 Eh gradient norm : 0.0018343 Eh/α predicted -0.1379742E-04 ( -35.01%) displ. norm : 0.1874946 α lambda -0.5008007E-04 maximum displ.: 0.0757916 α in ANC's #3, #12, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.0206489 -0.171021E+03 0.186E-02 0.85 0.0 T 2 -171.0206498 -0.955866E-06 0.223E-02 0.85 1.0 T 3 -171.0206523 -0.245766E-05 0.987E-03 0.85 1.0 T 4 -171.0206522 0.974667E-07 0.647E-03 0.85 1.3 T 5 -171.0206526 -0.439040E-06 0.477E-03 0.85 1.8 T 6 -171.0206527 -0.127074E-06 0.638E-04 0.85 13.2 T 7 -171.0206527 0.251276E-09 0.671E-04 0.85 12.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.105 sec * total energy : -168.8450414 Eh change -0.3761614E-04 Eh gradient norm : 0.0028034 Eh/α predicted -0.2543366E-04 ( -32.39%) displ. norm : 0.1197765 α lambda -0.2184004E-04 maximum displ.: 0.0482931 α in ANC's #3, #9, #7, ... * RMSD in coord.: 0.2520267 α energy gain -0.1669710E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0068416105130996E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010078 0.010111 0.010187 0.010197 0.010210 0.010259 0.010447 0.010507 0.010617 0.010703 0.010774 Highest eigenvalues 1.485892 1.492077 1.496259 1.534186 1.543724 1.793873 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.0201524 -0.171020E+03 0.867E-03 0.85 0.0 T 2 -171.0201524 0.853647E-07 0.779E-03 0.85 1.1 T 3 -171.0201525 -0.138037E-06 0.639E-03 0.85 1.3 T 4 -171.0201527 -0.168259E-06 0.182E-03 0.85 4.6 T 5 -171.0201527 -0.635294E-07 0.991E-04 0.85 8.5 T 6 -171.0201528 -0.197348E-07 0.198E-04 0.85 42.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.104 sec * total energy : -168.8450596 Eh change -0.1822373E-04 Eh gradient norm : 0.0020524 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0233904 α lambda -0.1469742E-04 maximum displ.: 0.0109881 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.0214967 -0.171021E+03 0.571E-03 0.85 0.0 T 2 -171.0214965 0.243347E-06 0.791E-03 0.85 1.1 T 3 -171.0214970 -0.467618E-06 0.273E-03 0.85 3.1 T 4 -171.0214970 -0.137796E-07 0.163E-03 0.85 5.2 T 5 -171.0214970 -0.192470E-07 0.809E-04 0.85 10.4 T 6 -171.0214970 -0.596074E-08 0.285E-04 0.85 29.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.104 sec * total energy : -168.8450680 Eh change -0.8439898E-05 Eh gradient norm : 0.0010941 Eh/α predicted -0.7362899E-05 ( -12.76%) displ. norm : 0.0845905 α lambda -0.2302684E-04 maximum displ.: 0.0436433 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.0249910 -0.171025E+03 0.135E-02 0.84 0.0 T 2 -171.0249914 -0.332093E-06 0.149E-02 0.84 1.0 T 3 -171.0249929 -0.152108E-05 0.796E-03 0.84 1.1 T 4 -171.0249930 -0.647773E-07 0.336E-03 0.84 2.5 T 5 -171.0249932 -0.204736E-06 0.175E-03 0.84 4.8 T 6 -171.0249933 -0.932406E-07 0.640E-04 0.84 13.2 T 7 -171.0249932 0.787082E-08 0.462E-04 0.84 18.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.8450650 Eh change 0.3001235E-05 Eh gradient norm : 0.0033781 Eh/α predicted -0.1155072E-04 (-484.87%) displ. norm : 0.0160817 α lambda -0.2311757E-04 maximum displ.: 0.0048992 α in ANC's #46, #12, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.0236279 -0.171024E+03 0.527E-03 0.85 0.0 T 2 -171.0236279 -0.170137E-07 0.543E-03 0.85 1.6 T 3 -171.0236281 -0.169154E-06 0.332E-03 0.85 2.5 T 4 -171.0236281 -0.186824E-07 0.107E-03 0.85 7.9 T 5 -171.0236281 -0.309094E-07 0.689E-04 0.85 12.2 T 6 -171.0236281 -0.120097E-07 0.220E-04 0.85 38.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.104 sec * total energy : -168.8450820 Eh change -0.1697162E-04 Eh gradient norm : 0.0019219 Eh/α predicted -0.1156196E-04 ( -31.87%) displ. norm : 0.0554033 α lambda -0.1633128E-04 maximum displ.: 0.0279663 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.0209849 -0.171021E+03 0.728E-03 0.85 0.0 T 2 -171.0209850 -0.717105E-07 0.672E-03 0.85 1.3 T 3 -171.0209853 -0.277855E-06 0.440E-03 0.85 1.9 T 4 -171.0209853 -0.998085E-09 0.286E-03 0.85 2.9 T 5 -171.0209854 -0.944711E-07 0.107E-03 0.85 7.8 T 6 -171.0209854 -0.233356E-07 0.351E-04 0.85 24.0 T 7 -171.0209854 0.293929E-08 0.324E-04 0.85 26.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8450935 Eh change -0.1144700E-04 Eh gradient norm : 0.0010118 Eh/α predicted -0.8177819E-05 ( -28.56%) displ. norm : 0.0548807 α lambda -0.6508606E-05 maximum displ.: 0.0289648 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.0212775 -0.171021E+03 0.406E-03 0.85 0.0 T 2 -171.0212774 0.106566E-06 0.484E-03 0.85 1.7 T 3 -171.0212776 -0.169126E-06 0.237E-03 0.85 3.6 T 4 -171.0212776 0.322194E-07 0.120E-03 0.85 7.0 T 5 -171.0212776 -0.503487E-07 0.528E-04 0.85 15.9 T 6 -171.0212776 -0.322228E-08 0.192E-04 0.85 43.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451022 Eh change -0.8768225E-05 Eh gradient norm : 0.0007683 Eh/α predicted -0.3258869E-05 ( -62.83%) displ. norm : 0.2073779 α lambda -0.2181568E-04 maximum displ.: 0.1048877 α in ANC's #12, #3, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.0218873 -0.171022E+03 0.144E-02 0.85 0.0 T 2 -171.0218862 0.106941E-05 0.170E-02 0.85 1.0 T 3 -171.0218879 -0.167635E-05 0.863E-03 0.85 1.0 T 4 -171.0218876 0.282664E-06 0.404E-03 0.85 2.1 T 5 -171.0218881 -0.510711E-06 0.177E-03 0.85 4.8 T 6 -171.0218881 -0.333045E-07 0.580E-04 0.85 14.5 T 7 -171.0218881 -0.237455E-08 0.294E-04 0.85 28.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.8451246 Eh change -0.2238824E-04 Eh gradient norm : 0.0005313 Eh/α predicted -0.1111705E-04 ( -50.34%) displ. norm : 0.2058243 α lambda -0.1292342E-04 maximum displ.: 0.1040501 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.0219525 -0.171022E+03 0.132E-02 0.85 0.0 T 2 -171.0219515 0.976314E-06 0.145E-02 0.85 1.0 T 3 -171.0219527 -0.118287E-05 0.860E-03 0.85 1.0 T 4 -171.0219527 -0.238251E-08 0.361E-03 0.85 2.3 T 5 -171.0219530 -0.313303E-06 0.110E-03 0.85 7.7 T 6 -171.0219530 -0.117364E-07 0.490E-04 0.85 17.2 T 7 -171.0219530 -0.292479E-08 0.199E-04 0.85 42.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.105 sec * total energy : -168.8451377 Eh change -0.1308723E-04 Eh gradient norm : 0.0005923 Eh/α predicted -0.6586316E-05 ( -49.67%) displ. norm : 0.1399575 α lambda -0.7159449E-05 maximum displ.: 0.0699121 α in ANC's #12, #3, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.0219892 -0.171022E+03 0.839E-03 0.85 0.0 T 2 -171.0219888 0.343714E-06 0.879E-03 0.85 1.0 T 3 -171.0219892 -0.351169E-06 0.574E-03 0.85 1.5 T 4 -171.0219893 -0.110059E-06 0.190E-03 0.85 4.4 T 5 -171.0219893 -0.504384E-07 0.630E-04 0.85 13.4 T 6 -171.0219893 -0.396054E-08 0.214E-04 0.85 39.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451463 Eh change -0.8610245E-05 Eh gradient norm : 0.0004805 Eh/α predicted -0.3611951E-05 ( -58.05%) displ. norm : 0.2040773 α lambda -0.1173161E-04 maximum displ.: 0.0981440 α in ANC's #12, #3, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.0218563 -0.171022E+03 0.119E-02 0.85 0.0 T 2 -171.0218561 0.223073E-06 0.101E-02 0.85 1.0 T 3 -171.0218560 0.882078E-07 0.965E-03 0.85 1.0 T 4 -171.0218565 -0.490314E-06 0.286E-03 0.85 2.9 T 5 -171.0218566 -0.617944E-07 0.122E-03 0.85 6.9 T 6 -171.0218566 -0.124019E-07 0.185E-04 0.85 45.6 T 7 -171.0218566 0.492548E-10 0.187E-04 0.85 45.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451597 Eh change -0.1339988E-04 Eh gradient norm : 0.0004835 Eh/α predicted -0.5975682E-05 ( -55.40%) displ. norm : 0.2314851 α lambda -0.1279281E-04 maximum displ.: 0.1125068 α in ANC's #3, #12, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.0218115 -0.171022E+03 0.137E-02 0.85 0.0 T 2 -171.0218115 -0.430535E-08 0.981E-03 0.85 1.0 T 3 -171.0218111 0.413277E-06 0.112E-02 0.85 1.0 T 4 -171.0218117 -0.610123E-06 0.236E-03 0.85 3.6 T 5 -171.0218118 -0.952403E-07 0.111E-03 0.85 7.6 T 6 -171.0218118 -0.329055E-07 0.333E-04 0.85 25.3 T 7 -171.0218118 0.227038E-08 0.249E-04 0.85 33.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451717 Eh change -0.1201902E-04 Eh gradient norm : 0.0005371 Eh/α predicted -0.6549731E-05 ( -45.51%) displ. norm : 0.2266728 α lambda 0.4403836E-05 maximum displ.: 0.1101124 α in ANC's #3, #12, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.0214056 -0.171021E+03 0.134E-02 0.86 0.0 T 2 -171.0214057 -0.110697E-07 0.965E-03 0.86 1.0 T 3 -171.0214053 0.380856E-06 0.109E-02 0.86 1.0 T 4 -171.0214059 -0.571754E-06 0.228E-03 0.86 3.7 T 5 -171.0214059 -0.890775E-07 0.108E-03 0.86 7.8 T 6 -171.0214060 -0.327179E-07 0.327E-04 0.86 25.8 T 7 -171.0214060 0.208217E-08 0.245E-04 0.86 34.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451694 Eh change 0.2313789E-05 Eh gradient norm : 0.0011471 Eh/α predicted 0.2249624E-05 ( -2.77%) displ. norm : 0.1071581 α lambda -0.9909980E-05 maximum displ.: 0.0547154 α in ANC's #12, #3, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.0220184 -0.171022E+03 0.703E-03 0.85 0.0 T 2 -171.0220182 0.229940E-06 0.733E-03 0.85 1.1 T 3 -171.0220185 -0.259786E-06 0.482E-03 0.85 1.7 T 4 -171.0220186 -0.754396E-07 0.204E-03 0.85 4.1 T 5 -171.0220186 -0.433321E-07 0.596E-04 0.85 14.1 T 6 -171.0220186 -0.352370E-08 0.272E-04 0.85 30.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451792 Eh change -0.9765820E-05 Eh gradient norm : 0.0004994 Eh/α predicted -0.4983406E-05 ( -48.97%) displ. norm : 0.0591325 α lambda -0.6498880E-05 maximum displ.: 0.0284385 α in ANC's #12, #15, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.0221348 -0.171022E+03 0.528E-03 0.85 0.0 T 2 -171.0221342 0.544729E-06 0.781E-03 0.85 1.1 T 3 -171.0221350 -0.738642E-06 0.270E-03 0.85 3.1 T 4 -171.0221349 0.126901E-06 0.217E-03 0.85 3.9 T 5 -171.0221350 -0.147629E-06 0.935E-04 0.85 9.0 T 6 -171.0221350 -0.495589E-08 0.239E-04 0.85 35.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451867 Eh change -0.7542371E-05 Eh gradient norm : 0.0004592 Eh/α predicted -0.3254810E-05 ( -56.85%) displ. norm : 0.1262388 α lambda -0.1059391E-04 maximum displ.: 0.0531668 α in ANC's #15, #3, #18, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.0221243 -0.171022E+03 0.105E-02 0.85 0.0 T 2 -171.0221229 0.136599E-05 0.144E-02 0.85 1.0 T 3 -171.0221248 -0.188248E-05 0.567E-03 0.85 1.5 T 4 -171.0221244 0.426254E-06 0.457E-03 0.85 1.8 T 5 -171.0221249 -0.516400E-06 0.137E-03 0.85 6.1 T 6 -171.0221249 -0.174714E-07 0.473E-04 0.85 17.8 T 7 -171.0221249 -0.191315E-08 0.206E-04 0.85 41.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.8451975 Eh change -0.1078919E-04 Eh gradient norm : 0.0006044 Eh/α predicted -0.5334870E-05 ( -50.55%) displ. norm : 0.1586612 α lambda -0.8194250E-05 maximum displ.: 0.0731641 α in ANC's #3, #5, #15, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.0219274 -0.171022E+03 0.121E-02 0.85 0.0 T 2 -171.0219265 0.934180E-06 0.150E-02 0.85 1.0 T 3 -171.0219278 -0.136552E-05 0.700E-03 0.85 1.2 T 4 -171.0219275 0.322342E-06 0.501E-03 0.85 1.7 T 5 -171.0219280 -0.454796E-06 0.149E-03 0.85 5.6 T 6 -171.0219280 -0.229088E-07 0.498E-04 0.85 16.9 T 7 -171.0219280 -0.224139E-08 0.228E-04 0.85 37.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8452063 Eh change -0.8782663E-05 Eh gradient norm : 0.0005931 Eh/α predicted -0.4144286E-05 ( -52.81%) displ. norm : 0.1991177 α lambda -0.7931649E-05 maximum displ.: 0.1002017 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.0214620 -0.171021E+03 0.136E-02 0.85 0.0 T 2 -171.0214614 0.611056E-06 0.167E-02 0.85 1.0 T 3 -171.0214623 -0.899401E-06 0.790E-03 0.85 1.1 T 4 -171.0214622 0.121207E-06 0.442E-03 0.85 1.9 T 5 -171.0214624 -0.252673E-06 0.110E-03 0.85 7.7 T 6 -171.0214624 -0.134386E-07 0.319E-04 0.85 26.4 T 7 -171.0214624 -0.203337E-08 0.204E-04 0.85 41.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8452149 Eh change -0.8610840E-05 Eh gradient norm : 0.0006530 Eh/α predicted -0.4037883E-05 ( -53.11%) displ. norm : 0.1976007 α lambda -0.7888249E-05 maximum displ.: 0.1035969 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.0213797 -0.171021E+03 0.132E-02 0.85 0.0 T 2 -171.0213787 0.102344E-05 0.177E-02 0.85 1.0 T 3 -171.0213801 -0.143629E-05 0.714E-03 0.85 1.2 T 4 -171.0213801 0.299103E-07 0.284E-03 0.85 3.0 T 5 -171.0213802 -0.131907E-06 0.106E-03 0.85 7.9 T 6 -171.0213802 -0.157089E-07 0.345E-04 0.85 24.4 T 7 -171.0213802 -0.109719E-08 0.228E-04 0.85 37.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.104 sec * total energy : -168.8452241 Eh change -0.9154429E-05 Eh gradient norm : 0.0006560 Eh/α predicted -0.4013951E-05 ( -56.15%) displ. norm : 0.2709296 α lambda -0.9260094E-05 maximum displ.: 0.1421071 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.0213227 -0.171021E+03 0.174E-02 0.85 0.0 T 2 -171.0213211 0.160914E-05 0.224E-02 0.85 1.0 T 3 -171.0213234 -0.224689E-05 0.977E-03 0.85 1.0 T 4 -171.0213233 0.501384E-07 0.373E-03 0.85 2.3 T 5 -171.0213236 -0.256466E-06 0.123E-03 0.85 6.8 T 6 -171.0213236 -0.207937E-07 0.482E-04 0.85 17.5 T 7 -171.0213236 -0.358574E-08 0.319E-04 0.85 26.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.8452333 Eh change -0.9222090E-05 Eh gradient norm : 0.0007296 Eh/α predicted -0.4785333E-05 ( -48.11%) displ. norm : 0.1906235 α lambda -0.4753092E-05 maximum displ.: 0.1018714 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.0215336 -0.171022E+03 0.120E-02 0.85 0.0 T 2 -171.0215331 0.532004E-06 0.149E-02 0.85 1.0 T 3 -171.0215339 -0.800155E-06 0.722E-03 0.85 1.2 T 4 -171.0215339 0.209971E-07 0.318E-03 0.85 2.7 T 5 -171.0215340 -0.130948E-06 0.106E-03 0.85 8.0 T 6 -171.0215340 -0.159314E-07 0.333E-04 0.85 25.3 T 7 -171.0215340 -0.902560E-09 0.227E-04 0.85 37.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.8452377 Eh change -0.4457992E-05 Eh gradient norm : 0.0005346 Eh/α predicted -0.2417478E-05 ( -45.77%) displ. norm : 0.0955939 α lambda -0.2358682E-05 maximum displ.: 0.0521252 α in ANC's #3, #5, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0168935 Eh -10.6008 kcal/mol total RMSD : 0.3785114 a0 0.2003 Å total power (kW/mol): -1.1088448 (step) -3.8823 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.425 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.713 sec ( 6.242%) ANC generation ... 0 min, 0.039 sec ( 0.342%) coordinate transformation ... 0 min, 0.005 sec ( 0.040%) single point calculation ... 0 min, 10.531 sec ( 92.174%) optimization log ... 0 min, 0.028 sec ( 0.242%) hessian update ... 0 min, 0.006 sec ( 0.054%) rational function ... 0 min, 0.024 sec ( 0.207%) ================ final structure: ================ 141 xtb: 6.5.1 (b24c23e) N -3.15665391664507 -3.46445422829006 2.38936620924128 C -2.91985335872420 -4.38450826274959 1.30192743087905 C -2.31055216802294 -5.67789402384682 1.84309578180825 N -3.11377491477402 -6.17166886539922 2.95302510848498 C -4.27811165870677 -6.92071895875790 2.49676792507963 C -5.35442025006194 -6.75677186256803 3.56660430432468 N -5.56513699298655 -5.33871406093542 3.77933071564897 Mo -3.85742473215795 -4.26682890261884 4.11589744996807 N -2.71586626138020 -5.35542154030594 5.54691148664102 C -1.66723552952642 -6.10307274103705 4.90918096253363 C -2.30303061373666 -6.99387268842938 3.84704404825224 H -1.13485077898586 -6.75870868102654 5.60244476123002 H -0.91234773388455 -5.44719278570908 4.42771657886525 H -2.94515471861468 -7.70478433294366 4.37079628551176 H -1.54378404426068 -7.56056774495439 3.28654802147851 H -6.25813960059006 -7.28881560916656 3.25154657608349 H -5.00859414742186 -7.23794800959783 4.49719609073772 H -4.64685645566593 -6.48361325941929 1.56676853977402 H -4.03377195852200 -7.97934176214334 2.31543980077527 H -2.23593658343305 -3.99041571048047 0.54725972060502 H -3.85902809700111 -4.61265488600137 0.76686816162778 H -1.30978232596727 -5.44659616063932 2.21961196239879 H -2.21715291505780 -6.43417477253798 1.04583015215795 C -1.86869543836226 -0.64151287633853 -3.53867421380876 C -2.27099380788756 -0.50421308307048 -2.07539503777121 C -2.90450461768772 -1.80403830868280 -1.55286644807609 N -3.34110318003116 -1.81584111415027 -0.17125830165674 C -4.43900311398159 -0.91981855467051 0.12429284964175 C -4.98415304559329 -1.25877320466840 1.50655089371658 C -3.89294763278720 -1.12980502573883 2.56133539283094 C -2.71839161100341 -2.07615016867217 2.22263188871296 C -1.56178822121406 -1.84577971453328 3.24150775624890 C -1.09243347723426 -0.40461965389599 3.48253866463437 C 0.27175744978235 -0.58925518041640 4.13992425358482 C 0.90582016652622 -1.70164646465467 3.30794474502900 C -0.26291625577113 -2.62799442367987 2.93445755377288 C -2.27760840690472 -1.65167697483903 0.79917481052214 C -10.28622564237918 0.24996609584962 4.40387650018290 C -9.95370583074980 -1.17587684626307 4.82912840353238 C -8.53759492403320 -1.56653167167980 4.40307370107354 N -8.28382200386126 -2.98681608255741 4.56213043200112 C -8.30565651589701 -3.39533967053791 5.95708833726746 C -7.64023437044460 -4.75988340725894 6.13754989977019 C -7.79408235939648 -5.58102113554574 4.86694762721361 C -6.97357890548135 -4.93155330824326 3.71877376134789 C -7.64274605241460 -5.33551439552646 2.36226814153926 C -9.08123968960275 -4.80724229361645 2.18648906492065 C -9.19841952423756 -4.45449879419243 0.70428637972563 C -7.81900922546260 -3.89866622895183 0.36984738895166 C -6.86963268845238 -4.82945481910266 1.12705702725467 C -7.05464652325177 -3.40160395611427 3.89685878110402 C -2.00085065865951 -9.88102201114644 10.51323985911419 C -2.48219384633200 -8.60206759408716 9.83925796012176 C -2.25408754281016 -8.65737151669261 8.31882005355555 N -2.72571090972058 -7.53412637784315 7.53523092908329 C -4.17030449300350 -7.34382225513612 7.51814083529086 C -4.59768577609464 -6.07731812298917 8.25184502715271 C -4.01946439537633 -4.86812958821109 7.51867700516724 C -2.58530931094029 -5.11358562652990 6.97613295630578 C -1.72081674694562 -3.83084185644543 7.23678529238237 C -1.63456588862346 -3.36230602465624 8.71137601562675 C -0.15097679755999 -3.39356689356300 9.08216771990876 C 0.53924440341286 -3.07439806946334 7.76305324453871 C -0.25595296760301 -3.90980646299985 6.76164363335772 C -2.00471855980983 -6.29999164326146 7.78376679633453 H -1.41961156772984 0.28120311695958 -3.89966835040485 H -2.73863381928204 -0.86446374405413 -4.15302983088851 H -1.14717343426391 -1.44681198109192 -3.66212567075674 H -2.98501162726582 0.31515950740864 -1.97091103935109 H -1.38966630223482 -0.26246728706706 -1.47706584935412 H -3.77977214261229 -2.04260285327237 -2.16551364828344 H -2.18399493692042 -2.62053524478188 -1.67473671803137 H -4.12423242208119 0.14054822590874 0.11059675882668 H -5.21284551230251 -1.05813533521663 -0.63549056321484 H -5.82241476082992 -0.60147469435784 1.74570705008418 H -5.33154524620938 -2.29176939225153 1.49956828479059 H -3.53878738103480 -0.09762204020518 2.58842668229270 H -4.28672336753341 -1.40076823837736 3.53955131715206 H -1.97164779535178 -2.23154435812771 4.18587062037855 H -0.96773251513477 0.13454239826903 2.54209356310163 H -1.78261617609860 0.15266088014122 4.11386658875746 H 0.86782007025981 0.32297587325855 4.14171746432526 H 0.14028136194938 -0.91991996591572 5.17118552830875 H 1.34879318341034 -1.27426253644241 2.40645420167972 H 1.69120313347493 -2.22684817715560 3.85142594250034 H -0.23576506032641 -3.54657249461041 3.52261770009263 H -0.19683486644074 -2.91785937062338 1.88729425704581 H -1.40652556859551 -2.20877370068509 0.45108090525107 H -1.97145381445042 -0.59367454387408 0.86953874592566 H -9.58107234527734 0.95211634603447 4.84428188089928 H -10.23666859828106 0.34845130914374 3.32164485368204 H -11.28853750412391 0.51859932038704 4.72908166516821 H -10.05282476339522 -1.25790307484826 5.91247787565118 H -10.65816192255299 -1.87278448935792 4.37153681906368 H -7.80128982579804 -0.95835105756760 4.96257370194533 H -8.42146237464033 -1.33030304679715 3.34167791451564 H -9.35370022721769 -3.45370659549333 6.26684652912421 H -7.80344715162509 -2.64728936218163 6.60053333480669 H -6.57384386232902 -4.63596298440659 6.33228707368873 H -8.08621565982757 -5.27576647127112 6.98985333420361 H -7.45128219923349 -6.60162873326931 5.04029790027794 H -8.84761356396693 -5.61343987089992 4.59334528392988 H -7.68952904137166 -6.42773359655548 2.32361008147705 H -9.82301887978989 -5.55157958824769 2.47622258808981 H -9.23026546073682 -3.92049488389020 2.79834636155045 H -9.38741555300371 -5.35438323981811 0.11485376399462 H -9.99933487284247 -3.74179401690602 0.50989915407087 H -7.73384778360113 -2.87667546531607 0.74193644626179 H -7.61590433852795 -3.88716749804259 -0.70111456886860 H -5.94760389117589 -4.32788527175727 1.42977633818663 H -6.60319490771835 -5.67100508020764 0.48382400299330 H -6.15948176028560 -3.07712791096386 4.44240061393641 H -7.03511944630532 -2.92344107186671 2.91880680873900 H -2.54106490193723 -10.74275816509633 10.12624820532558 H -2.16034528891868 -9.82953856110526 11.58825034515072 H -0.93898091471458 -10.03210187005804 10.32968905702224 H -3.54644542514798 -8.46301979433893 10.04200277451132 H -1.94471335523733 -7.74970026359390 10.26026756591086 H -1.18027939069773 -8.75704577318201 8.12722061810369 H -2.74402190212336 -9.55262141109746 7.92175294939867 H -4.66387250491939 -8.22540509235429 7.93381516928559 H -4.48105015769879 -7.23599530813786 6.47015756299553 H -4.24880564148226 -6.11152122265444 9.28694121305030 H -5.68713875679448 -6.01341544340754 8.27448161882422 H -4.61681295879259 -4.66930545796590 6.62291552345362 H -4.05510572182952 -3.99253348642274 8.16895109187069 H -2.21641709675985 -3.06168969460066 6.63801570774286 H -2.22414323209901 -3.97741716492170 9.38863521912860 H -2.00517636377556 -2.33807698309885 8.79717522488751 H 0.09320615978180 -2.68623199337209 9.87432064968784 H 0.13350081420878 -4.39409033148528 9.41255792611478 H 1.59998569844475 -3.32404551210649 7.76552374277537 H 0.43471716021922 -2.01108554266889 7.53879966693757 H 0.11090977624652 -4.93478848509461 6.78613287938527 H -0.15043961069844 -3.53722922126428 5.74510567480713 H -2.03611242971293 -6.00712217731956 8.84396051902447 H -0.95376678710515 -6.48388374974616 7.54882103553692 N -4.05755936108500 -2.86221812797061 5.18811790846255 N -4.52235863773439 -1.89723581985252 6.02924029499196 H -5.28925442128344 -2.22976913602365 6.61612161262141 H -3.78873155311000 -1.49452876645647 6.61232289005741 Bond Distances (Angstroems) --------------------------- N1-C2=1.4440 N1-Mo8=2.0287 N1-C31=1.4654 C2-N1=1.4440 C2-C3=1.5287 C2-H20=1.0921 C2-H21=1.1047 C3-C2=1.5287 C3-N4=1.4563 C3-H22=1.0940 C3-H23=1.1029 N4-C3=1.4563 N4-C5=1.4577 N4-Mo8=2.3524 N4-C11=1.4603 C5-N4=1.4577 C5-C6=1.5264 C5-H18=1.0918 C5-H19=1.1015 C6-C5=1.5264 C6-N7=1.4493 C6-H16=1.0950 C6-H17=1.1032 N7-C6=1.4493 N7-Mo8=2.0441 N7-C45=1.4674 Mo8-N1=2.0287 Mo8-N4=2.3524 Mo8-N7=2.0441 Mo8-N9=2.1298 Mo8-N138=1.7784 N9-Mo8=2.1298 N9-C10=1.4371 N9-C59=1.4554 C10-N9=1.4371 C10-C11=1.5251 C10-H12=1.0927 C10-H13=1.1099 C11-N4=1.4603 C11-C10=1.5251 C11-H14=1.0918 C11-H15=1.1008 H12-C10=1.0927 H13-C10=1.1099 H14-C11=1.0918 H15-C11=1.1008 H16-C6=1.0950 H17-C6=1.1032 H18-C5=1.0918 H19-C5=1.1015 H20-C2=1.0921 H21-C2=1.1047 H22-C3=1.0940 H23-C3=1.1029 C24-C25=1.5238 C24-H66=1.0878 C24-H67=1.0881 C24-H68=1.0883 C25-C24=1.5238 C25-C26=1.5375 C25-H69=1.0918 C25-H70=1.0923 C26-C25=1.5375 C26-N27=1.4490 C26-H71=1.0947 C26-H72=1.0957 N27-C26=1.4490 N27-C28=1.4476 N27-C37=1.4490 C28-N27=1.4476 C28-C29=1.5240 C28-H73=1.1062 C28-H74=1.0933 C29-C28=1.5240 C29-C30=1.5231 C29-H75=1.0918 C29-H76=1.0899 C30-C29=1.5231 C30-C31=1.5459 C30-H77=1.0916 C30-H78=1.0888 C31-N1=1.4654 C31-C30=1.5459 C31-C32=1.5585 C31-C37=1.5494 C32-C31=1.5585 C32-C33=1.5347 C32-C36=1.5470 C32-H79=1.0994 C33-C32=1.5347 C33-C34=1.5255 C33-H80=1.0912 C33-H81=1.0888 C34-C33=1.5255 C34-C35=1.5270 C34-H82=1.0897 C34-H83=1.0909 C35-C34=1.5270 C35-C36=1.5374 C35-H84=1.0916 C35-H85=1.0900 C36-C32=1.5470 C36-C35=1.5374 C36-H86=1.0911 C36-H87=1.0885 C37-N27=1.4490 C37-C31=1.5494 C37-H88=1.0910 C37-H89=1.1037 C38-C39=1.5246 C38-H90=1.0882 C38-H91=1.0878 C38-H92=1.0875 C39-C38=1.5246 C39-C40=1.5295 C39-H93=1.0910 C39-H94=1.0915 C40-C39=1.5295 C40-N41=1.4515 C40-H95=1.1068 C40-H96=1.0936 N41-C40=1.4515 N41-C42=1.4537 N41-C51=1.4579 C42-N41=1.4537 C42-C43=1.5288 C42-H97=1.0944 C42-H98=1.1072 C43-C42=1.5288 C43-C44=1.5206 C43-H99=1.0911 C43-H100=1.0915 C44-C43=1.5206 C44-C45=1.5535 C44-H101=1.0905 C44-H102=1.0890 C45-N7=1.4674 C45-C44=1.5535 C45-C46=1.5656 C45-C51=1.5424 C46-C45=1.5656 C46-C47=1.5425 C46-C50=1.5426 C46-H103=1.0939 C47-C46=1.5425 C47-C48=1.5281 C47-H104=1.0901 C47-H105=1.0876 C48-C47=1.5281 C48-C49=1.5243 C48-H106=1.0922 C48-H107=1.0896 C49-C48=1.5243 C49-C50=1.5300 C49-H108=1.0909 C49-H109=1.0901 C50-C46=1.5426 C50-C49=1.5300 C50-H110=1.0924 C50-H111=1.0922 C51-N41=1.4579 C51-C45=1.5424 C51-H112=1.0974 C51-H113=1.0889 C52-C53=1.5237 C52-H114=1.0882 C52-H115=1.0880 C52-H116=1.0882 C53-C52=1.5237 C53-C54=1.5384 C53-H117=1.0923 C53-H118=1.0921 C54-C53=1.5384 C54-N55=1.4485 C54-H119=1.0953 C54-H120=1.0951 N55-C54=1.4485 N55-C56=1.4572 N55-C65=1.4508 C56-N55=1.4572 C56-C57=1.5248 C56-H121=1.0925 C56-H122=1.0984 C57-C56=1.5248 C57-C58=1.5277 C57-H123=1.0928 C57-H124=1.0916 C58-C57=1.5277 C58-C59=1.5529 C58-H125=1.0949 C58-H126=1.0912 C59-N9=1.4554 C59-C58=1.5529 C59-C60=1.5687 C59-C65=1.5482 C60-C59=1.5687 C60-C61=1.5496 C60-C64=1.5420 C60-H127=1.0935 C61-C60=1.5496 C61-C62=1.5295 C61-H128=1.0884 C61-H129=1.0926 C62-C61=1.5295 C62-C63=1.5226 C62-H130=1.0897 C62-H131=1.0914 C63-C62=1.5226 C63-C64=1.5274 C63-H132=1.0897 C63-H133=1.0917 C64-C60=1.5420 C64-C63=1.5274 C64-H134=1.0889 C64-H135=1.0878 C65-N55=1.4508 C65-C59=1.5482 C65-H136=1.1003 C65-H137=1.0925 H66-C24=1.0878 H67-C24=1.0881 H68-C24=1.0883 H69-C25=1.0918 H70-C25=1.0923 H71-C26=1.0947 H72-C26=1.0957 H73-C28=1.1062 H74-C28=1.0933 H75-C29=1.0918 H76-C29=1.0899 H77-C30=1.0916 H78-C30=1.0888 H79-C32=1.0994 H80-C33=1.0912 H81-C33=1.0888 H82-C34=1.0897 H83-C34=1.0909 H84-C35=1.0916 H85-C35=1.0900 H86-C36=1.0911 H87-C36=1.0885 H88-C37=1.0910 H89-C37=1.1037 H90-C38=1.0882 H91-C38=1.0878 H92-C38=1.0875 H93-C39=1.0910 H94-C39=1.0915 H95-C40=1.1068 H96-C40=1.0936 H97-C42=1.0944 H98-C42=1.1072 H99-C43=1.0911 H100-C43=1.0915 H101-C44=1.0905 H102-C44=1.0890 H103-C46=1.0939 H104-C47=1.0901 H105-C47=1.0876 H106-C48=1.0922 H107-C48=1.0896 H108-C49=1.0909 H109-C49=1.0901 H110-C50=1.0924 H111-C50=1.0922 H112-C51=1.0974 H113-C51=1.0889 H114-C52=1.0882 H115-C52=1.0880 H116-C52=1.0882 H117-C53=1.0923 H118-C53=1.0921 H119-C54=1.0953 H120-C54=1.0951 H121-C56=1.0925 H122-C56=1.0984 H123-C57=1.0928 H124-C57=1.0916 H125-C58=1.0949 H126-C58=1.0912 H127-C60=1.0935 H128-C61=1.0884 H129-C61=1.0926 H130-C62=1.0897 H131-C62=1.0914 H132-C63=1.0897 H133-C63=1.0917 H134-C64=1.0889 H135-C64=1.0878 H136-C65=1.1003 H137-C65=1.0925 N138-Mo8=1.7784 N138-N139=1.3619 N139-N138=1.3619 N139-H140=1.0213 N139-H141=1.0200 H140-N139=1.0213 H141-N139=1.0200 C H Rav=1.0931 sigma=0.0051 Rmin=1.0875 Rmax=1.1099 84 C C Rav=1.5360 sigma=0.0126 Rmin=1.5206 Rmax=1.5687 39 N H Rav=1.0207 sigma=0.0007 Rmin=1.0200 Rmax=1.0213 2 N C Rav=1.4532 sigma=0.0072 Rmin=1.4371 Rmax=1.4674 18 N N Rav=1.3619 sigma=0.0000 Rmin=1.3619 Rmax=1.3619 1 Mo N Rav=2.0667 sigma=0.1848 Rmin=1.7784 Rmax=2.3524 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.46 C31-N1-C2=117.96 C31-N1-Mo8=125.09 C3-C2-N1=109.75 H20-C2-N1=113.15 H20-C2-C3=107.48 H21-C2-N1=110.91 H21-C2-C3=109.61 H21-C2-H20=105.80 N4-C3-C2=109.68 H22-C3-C2=107.91 H22-C3-N4=108.30 H23-C3-C2=110.98 H23-C3-N4=111.42 H23-C3-H22=108.44 C5-N4-C3=112.10 Mo8-N4-C3=106.06 Mo8-N4-C5=108.56 C11-N4-C3=110.57 C11-N4-C5=110.23 C11-N4-Mo8=109.19 C6-C5-N4=106.78 H18-C5-N4=109.31 H18-C5-C6=108.41 H19-C5-N4=111.60 H19-C5-C6=112.03 H19-C5-H18=108.63 N7-C6-C5=108.09 H16-C6-C5=109.15 H16-C6-N7=113.43 H17-C6-C5=108.86 H17-C6-N7=110.40 H17-C6-H16=106.83 Mo8-N7-C6=114.57 C45-N7-C6=113.89 C45-N7-Mo8=131.54 N4-Mo8-N1= 77.90 N7-Mo8-N1=110.84 N7-Mo8-N4= 76.00 N9-Mo8-N1=126.07 N9-Mo8-N4= 75.45 N9-Mo8-N7=106.88 N138-Mo8-N1=103.86 N138-Mo8-N4=166.70 N138-Mo8-N7=114.80 N138-Mo8-N9= 93.38 C10-N9-Mo8=111.03 C59-N9-Mo8=128.53 C59-N9-C10=117.18 C11-C10-N9=107.98 H12-C10-N9=112.71 H12-C10-C11=107.13 H13-C10-N9=112.42 H13-C10-C11=109.06 H13-C10-H12=107.36 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=320.35 C3-C2-N1-C31=132.74 H20-C2-N1-Mo8=200.31 H20-C2-N1-C31= 12.71 H21-C2-N1-Mo8= 81.60 H21-C2-N1-C31=254.00 N4-C3-C2-N1= 50.63 N4-C3-C2-H20=174.06 N4-C3-C2-H21=288.59 H22-C3-C2-N1=292.85 H22-C3-C2-H20= 56.29 H22-C3-C2-H21=170.82 H23-C3-C2-N1=174.17 H23-C3-C2-H20=297.60 H23-C3-C2-H21= 52.13 C5-N4-C3-C2= 82.02 C5-N4-C3-H22=199.56 C5-N4-C3-H23=318.74 Mo8-N4-C3-C2=323.70 Mo8-N4-C3-H22= 81.24 Mo8-N4-C3-H23=200.42 C11-N4-C3-C2=205.45 C11-N4-C3-H22=322.99 C11-N4-C3-H23= 82.17 C6-C5-N4-C3=208.71 C6-C5-N4-Mo8=325.53 C6-C5-N4-C11= 85.09 H18-C5-N4-C3=325.78 H18-C5-N4-Mo8= 82.61 H18-C5-N4-C11=202.17 H19-C5-N4-C3= 85.97 H19-C5-N4-Mo8=202.80 H19-C5-N4-C11=322.36 N7-C6-C5-N4= 54.99 N7-C6-C5-H18=297.32 N7-C6-C5-H19=177.45 H16-C6-C5-N4=178.78 H16-C6-C5-H18= 61.11 H16-C6-C5-H19=301.25 H17-C6-C5-N4=295.05 H17-C6-C5-H18=177.38 H17-C6-C5-H19= 57.52 Mo8-N7-C6-C5=309.20 Mo8-N7-C6-H16=188.02 Mo8-N7-C6-H17= 68.17 C45-N7-C6-C5=129.42 C45-N7-C6-H16= 8.24 C45-N7-C6-H17=248.39 N4-Mo8-N1-C2= 14.71 N4-Mo8-N1-C31=202.92 N7-Mo8-N1-C2=304.98 N7-Mo8-N1-C31=133.19 N9-Mo8-N1-C2= 76.42 N9-Mo8-N1-C31=264.63 N138-Mo8-N1-C2=181.18 N138-Mo8-N1-C31= 9.39 N1-Mo8-N4-C3= 13.09 N1-Mo8-N4-C5=252.45 N1-Mo8-N4-C11=132.25 N7-Mo8-N4-C3=128.46 N7-Mo8-N4-C5= 7.82 N7-Mo8-N4-C11=247.62 N9-Mo8-N4-C3=240.42 N9-Mo8-N4-C5=119.78 N9-Mo8-N4-C11=359.58 N138-Mo8-N4-C3=273.98 N138-Mo8-N4-C5=153.35 N138-Mo8-N4-C11= 33.14 N1-Mo8-N7-C6= 94.31 N1-Mo8-N7-C45=274.04 N4-Mo8-N7-C6= 23.34 N4-Mo8-N7-C45=203.07 N9-Mo8-N7-C6=313.60 N9-Mo8-N7-C45=133.33 N138-Mo8-N7-C6=211.59 N138-Mo8-N7-C45= 31.32 C10-N9-Mo8-N1=327.35 C10-N9-Mo8-N4= 30.16 C10-N9-Mo8-N7=100.29 C10-N9-Mo8-N138=217.48 C59-N9-Mo8-N1=126.06 C59-N9-Mo8-N4=188.87 C59-N9-Mo8-N7=259.00 C59-N9-Mo8-N138= 16.19 C11-C10-N9-Mo8=304.56 C11-C10-N9-C59=143.18 H12-C10-N9-Mo8=186.43 H12-C10-N9-C59= 25.05 H13-C10-N9-Mo8= 64.92 H13-C10-N9-C59=263.53 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 312 : : # atomic orbitals 311 : : # shells 197 : : # electrons 317 : : 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 -171.0215340 -0.171022E+03 0.995E-05 0.85 0.0 T 2 -171.0215340 0.566928E-09 0.237E-04 0.85 35.6 T 3 -171.0215340 -0.772673E-09 0.274E-05 0.85 307.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6649928 -18.0954 ... ... ... ... 153 2.0000 -0.3367269 -9.1628 154 2.0000 -0.3359657 -9.1421 155 2.0000 -0.3313676 -9.0170 156 2.0000 -0.3210641 -8.7366 157 2.0000 -0.3145209 -8.5585 158 2.0000 -0.3070412 -8.3550 159 1.0000 -0.2366120 -6.4385 (HOMO) 160 -0.2054742 -5.5912 (LUMO) 161 -0.1853489 -5.0436 162 -0.1504441 -4.0938 163 -0.0866515 -2.3579 164 -0.0116537 -0.3171 ... ... ... 311 2.1364885 58.1368 ------------------------------------------------------------- HL-Gap 0.0311378 Eh 0.8473 eV Fermi-level -0.2464348 Eh -6.7058 eV SCC (total) 0 d, 0 h, 0 min, 0.189 sec SCC setup ... 0 min, 0.004 sec ( 2.197%) Dispersion ... 0 min, 0.005 sec ( 2.708%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.016 sec ( 8.722%) iterations ... 0 min, 0.056 sec ( 29.843%) molecular gradient ... 0 min, 0.105 sec ( 55.303%) printout ... 0 min, 0.002 sec ( 0.995%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.845237735022 Eh :: :: total w/o Gsasa/hb -168.801784292599 Eh :: :: gradient norm 0.000534894445 Eh/a0 :: :: HOMO-LUMO gap 0.847302005444 eV :: ::.................................................:: :: SCC energy -171.021534022101 Eh :: :: -> isotropic ES 0.113145410706 Eh :: :: -> anisotropic ES 0.041650140812 Eh :: :: -> anisotropic XC 0.108275744128 Eh :: :: -> dispersion -0.193350716537 Eh :: :: -> Gsolv -0.049862303545 Eh :: :: -> Gelec -0.006408861122 Eh :: :: -> Gsasa -0.047977322295 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.162815076786 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00053 estimated CPU time 147.75 min estimated wall time 12.32 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 11.90 15.44 22.83 24.55 26.32 26.95 eigval : 34.24 37.03 39.81 45.46 49.82 53.51 eigval : 57.54 62.20 65.83 69.77 72.98 74.23 eigval : 77.90 82.23 85.17 88.82 92.32 96.99 eigval : 100.80 107.20 109.45 117.37 122.05 132.37 eigval : 146.87 152.94 157.61 162.81 168.83 171.20 eigval : 175.95 179.31 187.62 192.28 198.75 202.49 eigval : 209.85 214.81 222.02 232.02 233.61 233.68 eigval : 241.62 244.00 247.24 254.53 257.47 269.35 eigval : 275.20 286.56 286.95 288.32 292.68 299.61 eigval : 302.42 308.91 314.70 334.73 336.96 347.07 eigval : 349.82 353.52 363.68 374.32 377.05 380.84 eigval : 388.29 391.08 395.55 400.67 409.14 412.02 eigval : 422.75 428.16 442.82 458.80 464.05 480.46 eigval : 485.13 492.67 516.53 523.19 526.90 533.79 eigval : 540.35 541.39 553.55 558.29 566.72 575.22 eigval : 590.45 590.95 596.31 598.92 600.49 609.56 eigval : 647.09 652.33 674.78 750.24 761.86 772.12 eigval : 781.35 783.53 789.22 797.65 802.99 823.60 eigval : 827.03 833.93 836.34 847.40 859.47 861.71 eigval : 864.37 871.69 874.52 878.23 882.01 886.30 eigval : 895.90 900.38 902.36 908.23 910.44 913.57 eigval : 916.90 919.48 925.25 930.00 934.52 935.86 eigval : 943.85 947.45 955.31 959.54 961.41 965.57 eigval : 968.40 972.34 976.04 980.29 982.75 984.21 eigval : 985.77 992.49 995.82 996.56 1003.31 1005.73 eigval : 1008.36 1010.66 1013.36 1017.96 1036.84 1038.01 eigval : 1040.40 1048.33 1055.09 1058.05 1063.45 1065.03 eigval : 1069.47 1073.64 1080.28 1084.22 1084.30 1085.18 eigval : 1088.27 1090.56 1091.77 1092.67 1099.59 1102.16 eigval : 1103.88 1105.78 1106.77 1108.22 1109.21 1109.34 eigval : 1111.37 1118.48 1121.99 1125.88 1128.60 1129.06 eigval : 1133.20 1137.42 1138.82 1142.09 1144.63 1145.54 eigval : 1151.21 1157.80 1158.44 1160.97 1161.54 1164.65 eigval : 1166.98 1168.98 1170.18 1170.95 1173.14 1180.63 eigval : 1188.65 1196.84 1199.34 1201.95 1207.86 1209.75 eigval : 1210.65 1215.64 1216.35 1219.70 1221.39 1223.06 eigval : 1224.66 1226.29 1227.19 1227.59 1229.49 1231.77 eigval : 1236.14 1246.73 1249.74 1251.96 1253.18 1260.45 eigval : 1261.76 1264.87 1266.58 1267.21 1275.49 1283.32 eigval : 1284.39 1285.84 1292.30 1293.81 1295.18 1297.03 eigval : 1297.25 1298.24 1301.38 1302.25 1302.62 1303.05 eigval : 1306.72 1308.22 1311.01 1311.72 1312.71 1313.99 eigval : 1316.74 1319.45 1319.96 1321.04 1322.06 1323.09 eigval : 1323.61 1325.26 1326.53 1328.33 1329.44 1332.36 eigval : 1333.19 1335.03 1336.75 1340.19 1343.02 1346.43 eigval : 1346.60 1349.28 1351.17 1355.04 1357.91 1359.24 eigval : 1361.28 1363.69 1380.65 1410.35 1411.59 1412.01 eigval : 1443.91 1451.17 1456.91 1459.57 1460.32 1462.93 eigval : 1465.86 1468.05 1469.38 1470.46 1479.12 1479.40 eigval : 1480.35 1481.64 1481.97 1482.27 1483.18 1483.63 eigval : 1486.74 1487.80 1488.43 1489.89 1491.25 1491.79 eigval : 1492.89 1494.53 1494.82 1495.38 1496.31 1497.71 eigval : 1499.44 1499.93 1500.58 1501.84 1501.89 1502.18 eigval : 1503.56 1505.54 1507.42 1509.29 1512.72 1518.03 eigval : 1527.50 2700.94 2760.35 2776.27 2778.86 2787.89 eigval : 2802.68 2807.71 2833.92 2837.88 2847.77 2855.40 eigval : 2871.81 2883.35 2910.94 2916.99 2918.39 2922.02 eigval : 2926.03 2930.45 2937.15 2937.27 2940.72 2945.88 eigval : 2948.73 2951.17 2951.23 2953.17 2954.66 2956.70 eigval : 2958.19 2959.75 2959.87 2960.61 2963.82 2964.00 eigval : 2966.21 2966.70 2967.95 2968.24 2968.88 2969.04 eigval : 2970.29 2970.86 2971.43 2972.83 2975.23 2977.07 eigval : 2979.62 2979.85 2980.16 2981.21 2982.22 2982.40 eigval : 2984.74 2985.78 2987.42 2989.66 2990.87 2993.29 eigval : 2993.66 2994.03 2994.34 2998.91 2999.87 3000.69 eigval : 3002.94 3004.45 3007.41 3007.88 3009.64 3010.80 eigval : 3012.87 3022.69 3024.27 3024.44 3024.48 3025.23 eigval : 3025.40 3025.79 3030.28 3032.88 3033.13 3034.94 eigval : 3036.75 3185.23 3225.57 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6649930 -18.0954 ... ... ... ... 147 2.0000 -0.3949339 -10.7467 148 2.0000 -0.3828689 -10.4184 149 2.0000 -0.3814118 -10.3787 150 2.0000 -0.3728120 -10.1447 151 2.0000 -0.3447766 -9.3818 152 2.0000 -0.3423300 -9.3153 153 2.0000 -0.3367269 -9.1628 154 2.0000 -0.3359657 -9.1421 155 2.0000 -0.3313675 -9.0170 156 2.0000 -0.3210642 -8.7366 157 2.0000 -0.3145210 -8.5586 158 2.0000 -0.3070413 -8.3550 159 1.0000 -0.2366121 -6.4385 (HOMO) 160 -0.2054743 -5.5912 (LUMO) 161 -0.1853490 -5.0436 162 -0.1504441 -4.0938 163 -0.0866517 -2.3579 164 -0.0116538 -0.3171 165 0.0070808 0.1927 166 0.0128522 0.3497 167 0.0149399 0.4065 168 0.0230425 0.6270 169 0.0272889 0.7426 170 0.0306486 0.8340 ... ... ... 311 2.1364883 58.1368 ------------------------------------------------------------- HL-Gap 0.0311379 Eh 0.8473 eV Fermi-level -0.2464349 Eh -6.7058 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.297 27.640 7.808 2 6 C 3.833 0.031 20.030 6.368 3 6 C 3.800 0.004 20.511 6.448 4 7 N 3.457 -0.106 23.310 7.171 5 6 C 3.790 0.003 20.540 6.454 6 6 C 3.849 0.031 20.018 6.364 7 7 N 2.671 -0.312 28.033 7.864 8 42 Mo 4.567 0.430 368.513 39.483 9 7 N 2.662 -0.312 28.029 7.863 10 6 C 3.836 0.032 20.011 6.364 11 6 C 3.793 -0.000 20.598 6.463 12 1 H 0.924 0.034 2.535 2.490 13 1 H 0.922 0.008 2.930 2.677 14 1 H 0.924 0.059 2.211 2.325 15 1 H 0.923 0.025 2.665 2.553 16 1 H 0.924 0.023 2.686 2.563 17 1 H 0.923 0.027 2.624 2.533 18 1 H 0.924 0.055 2.255 2.348 19 1 H 0.923 0.024 2.668 2.554 20 1 H 0.924 0.032 2.561 2.502 21 1 H 0.922 0.023 2.689 2.565 22 1 H 0.924 0.052 2.290 2.367 23 1 H 0.923 0.024 2.674 2.557 24 6 C 3.752 -0.104 22.546 6.771 25 6 C 3.798 -0.059 21.646 6.625 26 6 C 3.751 0.006 20.539 6.463 27 7 N 2.729 -0.194 25.197 7.455 28 6 C 3.764 0.018 20.305 6.423 29 6 C 3.807 -0.059 21.634 6.621 30 6 C 3.815 -0.081 22.025 6.680 31 6 C 3.864 0.087 19.100 6.215 32 6 C 3.874 -0.044 21.322 6.566 33 6 C 3.828 -0.060 21.636 6.618 34 6 C 3.827 -0.057 21.576 6.609 35 6 C 3.823 -0.058 21.595 6.613 36 6 C 3.818 -0.052 21.500 6.599 37 6 C 3.769 0.021 20.261 6.415 38 6 C 3.752 -0.106 22.591 6.778 39 6 C 3.800 -0.060 21.658 6.626 40 6 C 3.759 0.011 20.434 6.444 41 7 N 2.727 -0.195 25.230 7.460 42 6 C 3.761 0.013 20.393 6.438 43 6 C 3.805 -0.060 21.656 6.625 44 6 C 3.809 -0.068 21.796 6.646 45 6 C 3.849 0.083 19.171 6.228 46 6 C 3.864 -0.031 21.076 6.529 47 6 C 3.825 -0.074 21.890 6.658 48 6 C 3.826 -0.056 21.559 6.607 49 6 C 3.824 -0.055 21.539 6.604 50 6 C 3.823 -0.053 21.509 6.600 51 6 C 3.770 -0.016 20.898 6.515 52 6 C 3.752 -0.104 22.540 6.770 53 6 C 3.798 -0.058 21.623 6.621 54 6 C 3.750 0.006 20.543 6.464 55 7 N 2.725 -0.197 25.271 7.466 56 6 C 3.756 0.013 20.413 6.442 57 6 C 3.802 -0.061 21.666 6.627 58 6 C 3.813 -0.076 21.931 6.666 59 6 C 3.840 0.090 19.062 6.211 60 6 C 3.862 -0.042 21.291 6.562 61 6 C 3.824 -0.060 21.640 6.620 62 6 C 3.828 -0.056 21.566 6.608 63 6 C 3.828 -0.056 21.557 6.606 64 6 C 3.828 -0.056 21.567 6.608 65 6 C 3.759 0.018 20.321 6.427 66 1 H 0.925 0.038 2.473 2.459 67 1 H 0.925 0.036 2.503 2.474 68 1 H 0.925 0.035 2.522 2.484 69 1 H 0.924 0.028 2.613 2.528 70 1 H 0.924 0.026 2.646 2.544 71 1 H 0.924 0.034 2.533 2.489 72 1 H 0.924 0.026 2.637 2.540 73 1 H 0.922 0.004 2.987 2.703 74 1 H 0.924 0.030 2.589 2.516 75 1 H 0.924 0.029 2.601 2.522 76 1 H 0.925 0.052 2.301 2.372 77 1 H 0.924 0.029 2.607 2.525 78 1 H 0.925 0.081 1.970 2.195 79 1 H 0.923 0.073 2.048 2.238 80 1 H 0.924 0.030 2.587 2.515 81 1 H 0.925 0.028 2.608 2.526 82 1 H 0.925 0.033 2.548 2.496 83 1 H 0.924 0.032 2.558 2.501 84 1 H 0.924 0.032 2.563 2.503 85 1 H 0.925 0.031 2.572 2.508 86 1 H 0.924 0.024 2.671 2.556 87 1 H 0.925 0.024 2.670 2.556 88 1 H 0.924 0.021 2.722 2.580 89 1 H 0.923 0.006 2.961 2.691 90 1 H 0.925 0.036 2.506 2.475 91 1 H 0.925 0.038 2.477 2.461 92 1 H 0.925 0.042 2.423 2.434 93 1 H 0.924 0.033 2.546 2.495 94 1 H 0.924 0.043 2.407 2.426 95 1 H 0.922 0.000 3.056 2.734 96 1 H 0.924 0.032 2.555 2.500 97 1 H 0.924 0.035 2.513 2.479 98 1 H 0.922 -0.004 3.130 2.767 99 1 H 0.924 0.038 2.472 2.459 100 1 H 0.924 0.032 2.556 2.500 101 1 H 0.924 0.028 2.608 2.526 102 1 H 0.925 0.045 2.385 2.415 103 1 H 0.924 0.018 2.764 2.600 104 1 H 0.925 0.025 2.652 2.546 105 1 H 0.925 0.061 2.191 2.315 106 1 H 0.924 0.030 2.581 2.512 107 1 H 0.925 0.031 2.578 2.511 108 1 H 0.924 0.027 2.633 2.537 109 1 H 0.925 0.028 2.622 2.532 110 1 H 0.924 0.039 2.461 2.453 111 1 H 0.924 0.021 2.721 2.579 112 1 H 0.927 0.091 1.869 2.138 113 1 H 0.925 0.040 2.446 2.446 114 1 H 0.925 0.035 2.520 2.483 115 1 H 0.925 0.037 2.488 2.467 116 1 H 0.925 0.035 2.521 2.483 117 1 H 0.924 0.028 2.617 2.530 118 1 H 0.924 0.025 2.665 2.553 119 1 H 0.924 0.029 2.605 2.524 120 1 H 0.924 0.031 2.568 2.506 121 1 H 0.924 0.026 2.644 2.543 122 1 H 0.923 0.037 2.485 2.465 123 1 H 0.924 0.029 2.595 2.519 124 1 H 0.924 0.029 2.600 2.522 125 1 H 0.926 0.090 1.884 2.146 126 1 H 0.924 0.020 2.726 2.582 127 1 H 0.924 0.050 2.316 2.380 128 1 H 0.925 0.028 2.620 2.531 129 1 H 0.924 0.020 2.737 2.587 130 1 H 0.925 0.030 2.583 2.513 131 1 H 0.924 0.030 2.581 2.512 132 1 H 0.925 0.030 2.587 2.515 133 1 H 0.924 0.030 2.592 2.518 134 1 H 0.925 0.027 2.636 2.539 135 1 H 0.925 0.031 2.570 2.507 136 1 H 0.923 0.008 2.920 2.672 137 1 H 0.924 0.020 2.732 2.585 138 7 N 1.836 -0.359 30.191 8.143 139 7 N 2.714 -0.234 26.115 7.590 140 1 H 0.860 0.151 1.393 1.849 141 1 H 0.860 0.148 1.414 1.863 Mol. C6AA /au·bohr⁶ : 166336.108251 Mol. C8AA /au·bohr⁸ : 4011830.652590 Mol. α(0) /au : 616.298021 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 3.211 -- 2 C 1.015 31 C 0.990 8 Mo 0.971 2 6 C 3.990 -- 1 N 1.015 3 C 0.980 20 H 0.955 21 H 0.939 3 6 C 3.978 -- 4 N 0.984 2 C 0.980 23 H 0.965 22 H 0.956 4 7 N 3.396 -- 3 C 0.984 5 C 0.982 11 C 0.981 8 Mo 0.307 5 6 C 3.978 -- 6 C 0.984 4 N 0.982 19 H 0.966 18 H 0.955 6 6 C 3.988 -- 7 N 1.011 5 C 0.984 16 H 0.954 17 H 0.930 7 7 N 3.223 -- 6 C 1.011 45 C 0.991 8 Mo 0.965 8 42 Mo 6.239 -- 138 N 1.823 1 N 0.971 7 N 0.965 9 N 0.854 4 N 0.307 139 N 0.189 9 7 N 3.114 -- 10 C 1.023 59 C 1.007 8 Mo 0.854 10 6 C 3.994 -- 9 N 1.023 11 C 0.984 12 H 0.954 13 H 0.927 11 6 C 3.974 -- 10 C 0.984 4 N 0.981 15 H 0.967 14 H 0.958 12 1 H 0.998 -- 10 C 0.954 13 1 H 0.994 -- 10 C 0.927 14 1 H 0.996 -- 11 C 0.958 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.997 -- 6 C 0.954 17 1 H 0.998 -- 6 C 0.930 18 1 H 0.996 -- 5 C 0.955 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.997 -- 2 C 0.955 21 1 H 0.997 -- 2 C 0.939 22 1 H 0.997 -- 3 C 0.956 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.996 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.990 70 H 0.978 69 H 0.978 26 6 C 3.985 -- 27 N 1.006 25 C 0.990 71 H 0.971 72 H 0.971 27 7 N 3.139 -- 26 C 1.006 37 C 1.005 28 C 1.004 28 6 C 3.988 -- 27 N 1.004 29 C 1.003 74 H 0.973 73 H 0.961 29 6 C 3.996 -- 30 C 1.007 28 C 1.003 75 H 0.976 76 H 0.953 30 6 C 3.989 -- 29 C 1.007 77 H 0.973 31 C 0.965 78 H 0.931 31 6 C 3.982 -- 1 N 0.990 37 C 0.969 30 C 0.965 32 C 0.948 32 6 C 3.979 -- 33 C 0.995 36 C 0.988 31 C 0.948 79 H 0.917 33 6 C 3.997 -- 34 C 1.006 32 C 0.995 81 H 0.978 80 H 0.971 34 6 C 3.996 -- 35 C 1.007 33 C 1.006 82 H 0.979 83 H 0.978 35 6 C 3.997 -- 34 C 1.007 36 C 1.003 84 H 0.982 85 H 0.981 36 6 C 3.995 -- 35 C 1.003 32 C 0.988 87 H 0.972 86 H 0.964 37 6 C 3.987 -- 27 N 1.005 31 C 0.969 88 H 0.958 89 H 0.954 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.977 40 6 C 3.985 -- 41 N 1.003 39 C 1.002 96 H 0.970 95 H 0.963 41 7 N 3.128 -- 40 C 1.003 42 C 1.003 51 C 0.995 42 6 C 3.989 -- 41 N 1.003 43 C 1.002 97 H 0.973 98 H 0.963 43 6 C 3.996 -- 44 C 1.009 42 C 1.002 100 H 0.977 99 H 0.954 44 6 C 3.995 -- 43 C 1.009 102 H 0.973 101 H 0.972 45 C 0.962 45 6 C 3.979 -- 7 N 0.991 51 C 0.969 44 C 0.962 46 C 0.953 46 6 C 3.991 -- 50 C 0.991 47 C 0.991 103 H 0.963 45 C 0.953 47 6 C 3.992 -- 48 C 1.006 46 C 0.991 104 H 0.980 105 H 0.966 48 6 C 3.997 -- 49 C 1.007 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.007 50 C 1.005 109 H 0.980 108 H 0.977 50 6 C 3.996 -- 49 C 1.005 46 C 0.991 111 H 0.980 110 H 0.946 51 6 C 3.974 -- 41 N 0.995 45 C 0.969 113 H 0.957 112 H 0.894 52 6 C 3.997 -- 53 C 1.019 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.019 54 C 0.989 117 H 0.977 118 H 0.977 54 6 C 3.985 -- 55 N 1.009 53 C 0.989 120 H 0.972 119 H 0.972 55 7 N 3.131 -- 54 C 1.009 65 C 1.002 56 C 0.998 56 6 C 3.987 -- 57 C 1.002 55 N 0.998 121 H 0.974 122 H 0.950 57 6 C 3.998 -- 58 C 1.008 56 C 1.002 124 H 0.975 123 H 0.974 58 6 C 3.988 -- 57 C 1.008 126 H 0.972 59 C 0.967 125 H 0.903 59 6 C 3.983 -- 9 N 1.007 58 C 0.967 65 C 0.967 60 C 0.941 60 6 C 3.979 -- 64 C 0.993 61 C 0.989 127 H 0.942 59 C 0.941 61 6 C 3.997 -- 62 C 1.006 60 C 0.989 129 H 0.982 128 H 0.972 62 6 C 3.997 -- 63 C 1.008 61 C 1.006 131 H 0.980 130 H 0.980 63 6 C 3.997 -- 62 C 1.008 64 C 1.006 132 H 0.979 133 H 0.979 64 6 C 3.997 -- 63 C 1.006 60 C 0.993 134 H 0.971 135 H 0.970 65 6 C 3.983 -- 55 N 1.002 59 C 0.967 137 H 0.957 136 H 0.954 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.961 74 1 H 0.999 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.976 76 1 H 0.997 -- 29 C 0.953 77 1 H 0.998 -- 30 C 0.973 78 1 H 0.992 -- 30 C 0.931 79 1 H 0.994 -- 32 C 0.917 80 1 H 0.998 -- 33 C 0.971 81 1 H 0.999 -- 33 C 0.978 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.999 -- 34 C 0.978 84 1 H 0.999 -- 35 C 0.982 85 1 H 0.999 -- 35 C 0.981 86 1 H 0.999 -- 36 C 0.964 87 1 H 0.999 -- 36 C 0.972 88 1 H 0.999 -- 37 C 0.958 89 1 H 0.999 -- 37 C 0.954 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.963 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.998 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.963 99 1 H 0.998 -- 43 C 0.954 100 1 H 0.998 -- 43 C 0.977 101 1 H 0.999 -- 44 C 0.972 102 1 H 0.997 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.963 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.996 -- 47 C 0.966 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.999 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.998 -- 50 C 0.946 111 1 H 0.999 -- 50 C 0.980 112 1 H 0.992 -- 51 C 0.894 113 1 H 0.998 -- 51 C 0.957 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.977 118 1 H 0.999 -- 53 C 0.977 119 1 H 0.999 -- 54 C 0.972 120 1 H 0.999 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.974 122 1 H 0.998 -- 56 C 0.950 123 1 H 0.997 -- 57 C 0.974 124 1 H 0.999 -- 57 C 0.975 125 1 H 0.991 -- 58 C 0.903 126 1 H 0.999 -- 58 C 0.972 127 1 H 0.997 -- 60 C 0.942 128 1 H 0.999 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.982 130 1 H 0.999 -- 62 C 0.980 131 1 H 0.999 -- 62 C 0.980 132 1 H 0.999 -- 63 C 0.979 133 1 H 0.999 -- 63 C 0.979 134 1 H 0.999 -- 64 C 0.971 135 1 H 0.999 -- 64 C 0.970 136 1 H 0.999 -- 65 C 0.954 137 1 H 0.999 -- 65 C 0.957 138 7 N 3.142 -- 8 Mo 1.823 139 N 1.100 139 7 N 3.183 -- 138 N 1.100 141 H 0.937 140 H 0.929 8 Mo 0.189 140 1 H 0.968 -- 139 N 0.929 141 1 H 0.974 -- 139 N 0.937 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.064 -0.516 -0.412 full: 0.713 -0.888 -0.407 3.073 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 1.219 2.512 10.663 0.802 0.734 -11.882 q+dip: -23.837 0.779 24.095 7.174 -5.025 -0.258 full: -23.592 -0.427 23.744 6.589 -5.064 -0.153 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 849.1861374 center of mass at/Å : -4.0179281 -3.9865667 4.1500615 moments of inertia/u·Å² : 0.8714707E+04 0.1208673E+05 0.1562273E+05 rotational constants/cm⁻¹ : 0.1934389E-02 0.1394723E-02 0.1079045E-02 * 134 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4439866 2 6 C 3 6 C 1.5287113 3 6 C 4 7 N 1.4563392 4 7 N 5 6 C 1.4577130 5 6 C 6 6 C 1.5263909 6 6 C 7 7 N 1.4493248 1 7 N 8 42 Mo 2.0287424 7 7 N 8 42 Mo 2.0441372 (max) 9 7 N 10 6 C 1.4371184 4 7 N 11 6 C 1.4603410 10 6 C 11 6 C 1.5250886 10 6 C 12 1 H 1.0926605 10 6 C 13 1 H 1.1098839 11 6 C 14 1 H 1.0918037 11 6 C 15 1 H 1.1007973 6 6 C 16 1 H 1.0950072 6 6 C 17 1 H 1.1032350 5 6 C 18 1 H 1.0917569 5 6 C 19 1 H 1.1014827 2 6 C 20 1 H 1.0920507 2 6 C 21 1 H 1.1047121 3 6 C 22 1 H 1.0939852 3 6 C 23 1 H 1.1028675 24 6 C 25 6 C 1.5237722 25 6 C 26 6 C 1.5375039 26 6 C 27 7 N 1.4489993 27 7 N 28 6 C 1.4476158 28 6 C 29 6 C 1.5240461 29 6 C 30 6 C 1.5231326 1 7 N 31 6 C 1.4653541 32 6 C 33 6 C 1.5347093 33 6 C 34 6 C 1.5255371 34 6 C 35 6 C 1.5269709 35 6 C 36 6 C 1.5373869 27 7 N 37 6 C 1.4490382 38 6 C 39 6 C 1.5246105 39 6 C 40 6 C 1.5295438 40 6 C 41 7 N 1.4515192 41 7 N 42 6 C 1.4537112 42 6 C 43 6 C 1.5288339 43 6 C 44 6 C 1.5206469 7 7 N 45 6 C 1.4673636 47 6 C 48 6 C 1.5280983 48 6 C 49 6 C 1.5243269 49 6 C 50 6 C 1.5300490 41 7 N 51 6 C 1.4579122 45 6 C 51 6 C 1.5424110 52 6 C 53 6 C 1.5237020 53 6 C 54 6 C 1.5384482 54 6 C 55 7 N 1.4484891 55 7 N 56 6 C 1.4571749 56 6 C 57 6 C 1.5247983 57 6 C 58 6 C 1.5277476 9 7 N 59 6 C 1.4554051 61 6 C 62 6 C 1.5295427 62 6 C 63 6 C 1.5226088 60 6 C 64 6 C 1.5420186 63 6 C 64 6 C 1.5274383 55 7 N 65 6 C 1.4507546 24 6 C 66 1 H 1.0878410 24 6 C 67 1 H 1.0880868 24 6 C 68 1 H 1.0882744 25 6 C 69 1 H 1.0918379 25 6 C 70 1 H 1.0923265 26 6 C 71 1 H 1.0946886 26 6 C 72 1 H 1.0957436 28 6 C 73 1 H 1.1061854 28 6 C 74 1 H 1.0932679 29 6 C 75 1 H 1.0917509 29 6 C 76 1 H 1.0898676 30 6 C 77 1 H 1.0915885 30 6 C 78 1 H 1.0887548 32 6 C 79 1 H 1.0993729 33 6 C 80 1 H 1.0911843 33 6 C 81 1 H 1.0888016 34 6 C 82 1 H 1.0897062 34 6 C 83 1 H 1.0909286 35 6 C 84 1 H 1.0915895 35 6 C 85 1 H 1.0899703 36 6 C 86 1 H 1.0910799 36 6 C 87 1 H 1.0885493 37 6 C 88 1 H 1.0910141 37 6 C 89 1 H 1.1036535 38 6 C 90 1 H 1.0882156 38 6 C 91 1 H 1.0878331 38 6 C 92 1 H 1.0874518 39 6 C 93 1 H 1.0909625 39 6 C 94 1 H 1.0914802 40 6 C 95 1 H 1.1068285 40 6 C 96 1 H 1.0935502 42 6 C 97 1 H 1.0944189 42 6 C 98 1 H 1.1071654 43 6 C 99 1 H 1.0910856 43 6 C 100 1 H 1.0915384 44 6 C 101 1 H 1.0905056 44 6 C 102 1 H 1.0889616 46 6 C 103 1 H 1.0939041 47 6 C 104 1 H 1.0900551 47 6 C 105 1 H 1.0876117 48 6 C 106 1 H 1.0922191 48 6 C 107 1 H 1.0895871 49 6 C 108 1 H 1.0909482 49 6 C 109 1 H 1.0901117 50 6 C 110 1 H 1.0924048 50 6 C 111 1 H 1.0922202 51 6 C 112 1 H 1.0973699 51 6 C 113 1 H 1.0888558 52 6 C 114 1 H 1.0882019 52 6 C 115 1 H 1.0879967 52 6 C 116 1 H 1.0881561 53 6 C 117 1 H 1.0922781 53 6 C 118 1 H 1.0920919 54 6 C 119 1 H 1.0953125 54 6 C 120 1 H 1.0950665 56 6 C 121 1 H 1.0925123 56 6 C 122 1 H 1.0983891 57 6 C 123 1 H 1.0928456 57 6 C 124 1 H 1.0915603 58 6 C 125 1 H 1.0948722 58 6 C 126 1 H 1.0912357 60 6 C 127 1 H 1.0934990 61 6 C 128 1 H 1.0884133 61 6 C 129 1 H 1.0925928 62 6 C 130 1 H 1.0897038 62 6 C 131 1 H 1.0913902 63 6 C 132 1 H 1.0897258 63 6 C 133 1 H 1.0917185 64 6 C 134 1 H 1.0889336 64 6 C 135 1 H 1.0877943 65 6 C 136 1 H 1.1003495 65 6 C 137 1 H 1.0924814 8 42 Mo 138 7 N 1.7783820 139 7 N 140 1 H 1.0213410 139 7 N 141 1 H 1.0199839 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0930799 1.1098839 1.0874518 6 C 6 C 27 1.5288176 1.5424110 1.5206469 1 H 7 N 2 1.0206625 1.0213410 1.0199839 6 C 7 N 18 1.4532311 1.4673636 1.4371184 7 N 42 Mo 3 1.9504205 2.0441372 1.7783820 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 11.90 15.44 22.83 24.55 26.32 26.95 eigval : 34.24 37.03 39.81 45.46 49.82 53.51 eigval : 57.54 62.20 65.83 69.77 72.98 74.23 eigval : 77.90 82.23 85.17 88.82 92.32 96.99 eigval : 100.80 107.20 109.45 117.37 122.05 132.37 eigval : 146.87 152.94 157.61 162.81 168.83 171.20 eigval : 175.95 179.31 187.62 192.28 198.75 202.49 eigval : 209.85 214.81 222.02 232.02 233.61 233.68 eigval : 241.62 244.00 247.24 254.53 257.47 269.35 eigval : 275.20 286.56 286.95 288.32 292.68 299.61 eigval : 302.42 308.91 314.70 334.73 336.96 347.07 eigval : 349.82 353.52 363.68 374.32 377.05 380.84 eigval : 388.29 391.08 395.55 400.67 409.14 412.02 eigval : 422.75 428.16 442.82 458.80 464.05 480.46 eigval : 485.13 492.67 516.53 523.19 526.90 533.79 eigval : 540.35 541.39 553.55 558.29 566.72 575.22 eigval : 590.45 590.95 596.31 598.92 600.49 609.56 eigval : 647.09 652.33 674.78 750.24 761.86 772.12 eigval : 781.35 783.53 789.22 797.65 802.99 823.60 eigval : 827.03 833.93 836.34 847.40 859.47 861.71 eigval : 864.37 871.69 874.52 878.23 882.01 886.30 eigval : 895.90 900.38 902.36 908.23 910.44 913.57 eigval : 916.90 919.48 925.25 930.00 934.52 935.86 eigval : 943.85 947.45 955.31 959.54 961.41 965.57 eigval : 968.40 972.34 976.04 980.29 982.75 984.21 eigval : 985.77 992.49 995.82 996.56 1003.31 1005.73 eigval : 1008.36 1010.66 1013.36 1017.96 1036.84 1038.01 eigval : 1040.40 1048.33 1055.09 1058.05 1063.45 1065.03 eigval : 1069.47 1073.64 1080.28 1084.22 1084.30 1085.18 eigval : 1088.27 1090.56 1091.77 1092.67 1099.59 1102.16 eigval : 1103.88 1105.78 1106.77 1108.22 1109.21 1109.34 eigval : 1111.37 1118.48 1121.99 1125.88 1128.60 1129.06 eigval : 1133.20 1137.42 1138.82 1142.09 1144.63 1145.54 eigval : 1151.21 1157.80 1158.44 1160.97 1161.54 1164.65 eigval : 1166.98 1168.98 1170.18 1170.95 1173.14 1180.63 eigval : 1188.65 1196.84 1199.34 1201.95 1207.86 1209.75 eigval : 1210.65 1215.64 1216.35 1219.70 1221.39 1223.06 eigval : 1224.66 1226.29 1227.19 1227.59 1229.49 1231.77 eigval : 1236.14 1246.73 1249.74 1251.96 1253.18 1260.45 eigval : 1261.76 1264.87 1266.58 1267.21 1275.49 1283.32 eigval : 1284.39 1285.84 1292.30 1293.81 1295.18 1297.03 eigval : 1297.25 1298.24 1301.38 1302.25 1302.62 1303.05 eigval : 1306.72 1308.22 1311.01 1311.72 1312.71 1313.99 eigval : 1316.74 1319.45 1319.96 1321.04 1322.06 1323.09 eigval : 1323.61 1325.26 1326.53 1328.33 1329.44 1332.36 eigval : 1333.19 1335.03 1336.75 1340.19 1343.02 1346.43 eigval : 1346.60 1349.28 1351.17 1355.04 1357.91 1359.24 eigval : 1361.28 1363.69 1380.65 1410.35 1411.59 1412.01 eigval : 1443.91 1451.17 1456.91 1459.57 1460.32 1462.93 eigval : 1465.86 1468.05 1469.38 1470.46 1479.12 1479.40 eigval : 1480.35 1481.64 1481.97 1482.27 1483.18 1483.63 eigval : 1486.74 1487.80 1488.43 1489.89 1491.25 1491.79 eigval : 1492.89 1494.53 1494.82 1495.38 1496.31 1497.71 eigval : 1499.44 1499.93 1500.58 1501.84 1501.89 1502.18 eigval : 1503.56 1505.54 1507.42 1509.29 1512.72 1518.03 eigval : 1527.50 2700.94 2760.35 2776.27 2778.86 2787.89 eigval : 2802.68 2807.71 2833.92 2837.88 2847.77 2855.40 eigval : 2871.81 2883.35 2910.94 2916.99 2918.39 2922.02 eigval : 2926.03 2930.45 2937.15 2937.27 2940.72 2945.88 eigval : 2948.73 2951.17 2951.23 2953.17 2954.66 2956.70 eigval : 2958.19 2959.75 2959.87 2960.61 2963.82 2964.00 eigval : 2966.21 2966.70 2967.95 2968.24 2968.88 2969.04 eigval : 2970.29 2970.86 2971.43 2972.83 2975.23 2977.07 eigval : 2979.62 2979.85 2980.16 2981.21 2982.22 2982.40 eigval : 2984.74 2985.78 2987.42 2989.66 2990.87 2993.29 eigval : 2993.66 2994.03 2994.34 2998.91 2999.87 3000.69 eigval : 3002.94 3004.45 3007.41 3007.88 3009.64 3010.80 eigval : 3012.87 3022.69 3024.27 3024.44 3024.48 3025.23 eigval : 3025.40 3025.79 3030.28 3032.88 3033.13 3034.94 eigval : 3036.75 3185.23 3225.57 reduced masses (amu) 1: 15.30 2: 16.18 3: 14.52 4: 17.40 5: 11.81 6: 18.37 7: 10.11 8: 9.73 9: 10.75 10: 10.35 11: 11.49 12: 10.49 13: 12.25 14: 11.72 15: 10.14 16: 11.19 17: 10.14 18: 9.85 19: 11.20 20: 9.49 21: 11.04 22: 8.94 23: 9.71 24: 7.57 25: 9.80 26: 10.03 27: 13.44 28: 11.07 29: 11.07 30: 10.88 31: 10.33 32: 17.47 33: 13.89 34: 17.50 35: 19.03 36: 10.99 37: 14.65 38: 15.69 39: 11.88 40: 20.01 41: 12.87 42: 25.94 43: 14.26 44: 19.55 45: 12.67 46: 10.37 47: 10.36 48: 9.20 49: 19.38 50: 14.88 51: 16.68 52: 4.47 53: 3.25 54: 3.67 55: 8.79 56: 12.01 57: 11.85 58: 9.08 59: 8.28 60: 9.78 61: 11.77 62: 9.96 63: 9.42 64: 10.28 65: 10.24 66: 10.79 67: 13.12 68: 9.73 69: 10.70 70: 11.93 71: 11.38 72: 9.27 73: 11.11 74: 8.74 75: 9.23 76: 9.90 77: 10.44 78: 9.28 79: 9.12 80: 11.75 81: 9.80 82: 12.12 83: 9.72 84: 10.63 85: 9.64 86: 8.80 87: 8.84 88: 8.98 89: 8.80 90: 8.79 91: 9.76 92: 9.29 93: 10.17 94: 8.47 95: 8.17 96: 8.84 97: 9.27 98: 8.23 99: 12.91 100: 10.16 101: 25.36 102: 9.47 103: 10.01 104: 9.83 105: 8.99 106: 8.65 107: 8.60 108: 9.48 109: 8.96 110: 8.76 111: 9.43 112: 8.11 113: 7.88 114: 7.54 115: 2.75 116: 2.11 117: 2.14 118: 6.60 119: 5.65 120: 4.60 121: 6.40 122: 7.14 123: 6.90 124: 7.21 125: 7.17 126: 6.75 127: 5.65 128: 7.02 129: 6.03 130: 6.07 131: 5.90 132: 6.65 133: 4.30 134: 3.51 135: 3.60 136: 6.21 137: 6.01 138: 7.20 139: 7.22 140: 6.49 141: 6.93 142: 7.03 143: 7.36 144: 7.04 145: 6.50 146: 7.44 147: 7.52 148: 5.67 149: 6.56 150: 7.41 151: 7.63 152: 7.56 153: 6.94 154: 8.54 155: 7.68 156: 6.91 157: 8.18 158: 7.52 159: 7.59 160: 7.61 161: 6.54 162: 7.37 163: 6.73 164: 6.29 165: 7.28 166: 7.22 167: 7.26 168: 4.57 169: 6.29 170: 7.72 171: 7.73 172: 8.53 173: 5.29 174: 6.48 175: 8.12 176: 8.15 177: 8.00 178: 8.48 179: 8.76 180: 8.30 181: 6.07 182: 8.12 183: 7.68 184: 7.17 185: 6.79 186: 7.25 187: 7.26 188: 5.72 189: 4.80 190: 6.48 191: 6.69 192: 7.48 193: 7.41 194: 6.93 195: 7.04 196: 7.82 197: 7.26 198: 7.28 199: 8.78 200: 7.08 201: 7.97 202: 9.17 203: 6.17 204: 6.47 205: 6.35 206: 5.43 207: 7.22 208: 5.00 209: 4.60 210: 7.04 211: 7.22 212: 6.41 213: 7.75 214: 6.40 215: 5.70 216: 8.47 217: 7.50 218: 6.46 219: 7.22 220: 5.56 221: 8.06 222: 6.37 223: 4.80 224: 4.22 225: 4.12 226: 5.19 227: 4.76 228: 5.44 229: 4.86 230: 4.64 231: 4.44 232: 4.04 233: 5.21 234: 4.52 235: 4.22 236: 3.42 237: 4.44 238: 4.43 239: 5.51 240: 3.24 241: 5.59 242: 3.66 243: 3.55 244: 4.36 245: 4.09 246: 4.57 247: 3.42 248: 4.93 249: 4.56 250: 5.78 251: 3.96 252: 5.45 253: 5.49 254: 3.94 255: 4.67 256: 4.64 257: 4.51 258: 4.55 259: 4.12 260: 5.51 261: 4.91 262: 4.47 263: 4.46 264: 4.18 265: 4.27 266: 4.65 267: 4.41 268: 3.99 269: 4.02 270: 3.98 271: 4.22 272: 4.20 273: 4.17 274: 4.61 275: 4.30 276: 4.51 277: 4.39 278: 4.83 279: 4.34 280: 4.57 281: 4.18 282: 4.24 283: 4.56 284: 3.98 285: 4.38 286: 4.09 287: 4.03 288: 4.57 289: 4.11 290: 4.09 291: 4.30 292: 3.16 293: 3.11 294: 3.12 295: 1.94 296: 1.91 297: 1.90 298: 1.85 299: 1.92 300: 1.94 301: 1.93 302: 1.89 303: 1.85 304: 1.86 305: 1.88 306: 1.87 307: 1.91 308: 1.87 309: 1.91 310: 1.91 311: 1.89 312: 1.91 313: 1.96 314: 1.94 315: 1.97 316: 1.85 317: 1.88 318: 1.92 319: 1.89 320: 1.84 321: 1.93 322: 1.99 323: 1.85 324: 1.54 325: 1.53 326: 1.53 327: 1.96 328: 1.65 329: 1.66 330: 1.82 331: 1.71 332: 1.91 333: 1.95 334: 2.01 335: 1.97 336: 1.88 337: 1.79 338: 1.69 339: 1.74 340: 1.70 341: 1.70 342: 1.73 343: 1.75 344: 1.72 345: 1.72 346: 1.78 347: 1.72 348: 1.72 349: 1.75 350: 1.75 351: 1.72 352: 1.72 353: 1.74 354: 1.85 355: 1.94 356: 1.67 357: 1.66 358: 1.47 359: 1.56 360: 1.78 361: 1.64 362: 1.71 363: 1.68 364: 1.96 365: 1.69 366: 1.85 367: 1.69 368: 1.71 369: 1.86 370: 1.76 371: 1.75 372: 1.78 373: 1.63 374: 1.64 375: 1.85 376: 1.83 377: 1.93 378: 1.83 379: 1.95 380: 1.81 381: 1.75 382: 1.86 383: 1.64 384: 1.70 385: 1.57 386: 1.93 387: 1.96 388: 1.87 389: 1.49 390: 1.71 391: 1.51 392: 1.83 393: 1.79 394: 1.80 395: 1.50 396: 1.59 397: 1.60 398: 1.72 399: 1.62 400: 1.59 401: 1.61 402: 1.61 403: 1.69 404: 1.88 405: 1.64 406: 1.65 407: 1.68 408: 1.61 409: 1.64 410: 1.73 411: 1.95 412: 1.80 413: 1.75 414: 1.95 415: 1.92 416: 1.95 417: 1.86 418: 1.24 419: 1.25 420: 1.72 421: 1.37 422: 1.65 423: 1.88 IR intensities (km·mol⁻¹) 1: 0.12 2: 0.02 3: 0.06 4: 0.11 5: 0.15 6: 0.46 7: 0.09 8: 0.33 9: 0.16 10: 0.59 11: 0.21 12: 0.18 13: 0.50 14: 0.29 15: 0.18 16: 0.14 17: 0.06 18: 0.74 19: 0.66 20: 0.97 21: 1.27 22: 1.51 23: 0.45 24: 0.21 25: 0.30 26: 2.32 27: 1.92 28: 2.68 29: 1.27 30: 1.17 31: 2.96 32: 6.83 33: 0.75 34: 1.93 35: 10.47 36: 1.66 37: 13.04 38: 2.22 39: 6.11 40: 1.67 41: 1.53 42: 3.82 43: 0.78 44: 1.38 45: 15.01 46: 11.95 47: 6.31 48: 27.61 49: 13.09 50: 4.16 51: 8.81 52: 1.86 53: 1.74 54: 0.10 55: 1.70 56: 12.41 57: 15.52 58: 1.09 59: 1.94 60: 6.28 61: 2.67 62: 0.95 63: 1.00 64: 11.03 65: 5.41 66: 4.37 67: 11.80 68: 3.72 69: 4.02 70: 14.13 71: 21.67 72: 13.67 73: 36.78 74: 2.00 75: 7.45 76: 1.55 77: 3.14 78: 3.30 79: 4.89 80: 36.47 81: 4.37 82: 50.48 83: 3.28 84: 9.87 85: 19.52 86: 5.92 87: 4.60 88: 2.82 89: 1.46 90: 4.32 91: 3.24 92: 3.89 93: 5.38 94: 2.14 95: 2.42 96: 11.02 97: 19.36 98: 5.02 99: 21.98 100: 12.67 101: 85.86 102: 12.61 103: 15.94 104: 2.85 105: 2.92 106: 2.21 107: 1.68 108: 16.22 109: 3.83 110: 8.50 111: 2.18 112: 3.51 113: 20.90 114: 36.76 115: 13.24 116: 8.07 117: 13.03 118:266.73 119:296.65 120: 7.30 121: 36.16 122: 6.25 123: 15.16 124: 27.68 125: 13.34 126: 17.09 127: 6.06 128: 13.03 129: 0.55 130: 2.28 131: 17.93 132: 11.32 133: 4.39 134: 0.99 135: 0.72 136: 5.50 137: 0.08 138: 6.05 139: 3.58 140: 12.26 141: 9.29 142: 1.79 143: 13.20 144: 31.74 145: 6.73 146: 12.79 147: 13.99 148: 2.55 149: 4.45 150: 8.01 151: 18.26 152: 2.80 153: 14.25 154: 0.65 155: 5.71 156: 0.66 157: 0.75 158: 12.11 159: 3.78 160: 8.98 161: 18.73 162: 10.91 163: 33.83 164: 20.42 165: 28.25 166: 22.48 167: 1.62 168: 7.11 169: 7.75 170: 7.55 171: 16.11 172: 12.49 173: 5.08 174: 17.55 175: 7.46 176: 31.27 177: 5.12 178: 4.62 179: 1.12 180: 13.69 181: 8.73 182: 2.29 183: 10.89 184: 6.22 185: 25.77 186: 4.48 187: 2.27 188: 5.89 189: 0.06 190: 3.80 191: 7.25 192: 4.06 193: 42.97 194: 8.66 195: 3.86 196: 47.22 197: 3.37 198: 7.63 199: 6.10 200: 16.62 201: 18.06 202: 26.92 203: 7.31 204: 20.59 205: 7.63 206: 8.63 207: 7.02 208: 11.88 209: 4.42 210: 4.67 211: 16.12 212: 6.78 213: 5.04 214: 4.88 215: 2.84 216: 26.66 217: 39.07 218: 15.50 219: 6.77 220: 46.55 221: 22.08 222: 46.85 223: 9.54 224: 5.41 225: 0.08 226: 2.06 227: 21.97 228: 5.84 229: 5.48 230: 11.38 231: 1.71 232: 9.84 233: 14.37 234: 18.64 235: 1.74 236: 47.33 237: 3.52 238: 8.13 239: 23.62 240: 3.76 241: 24.85 242: 7.70 243: 1.03 244: 25.67 245: 8.76 246: 2.74 247: 16.23 248: 73.36 249: 16.88 250: 43.44 251: 0.63 252: 11.46 253: 24.36 254: 5.96 255: 19.98 256: 14.61 257: 12.91 258: 13.72 259: 15.66 260: 2.67 261: 1.51 262: 7.49 263: 3.10 264: 22.80 265: 10.17 266: 1.65 267: 9.38 268: 10.45 269: 14.42 270: 3.57 271: 1.19 272: 0.11 273: 0.45 274: 26.66 275: 3.92 276: 20.06 277: 13.56 278: 7.19 279: 3.05 280: 3.19 281: 9.52 282: 5.15 283: 20.52 284: 17.71 285: 10.33 286: 7.17 287: 7.03 288: 31.22 289: 27.27 290: 33.59 291: 10.53 292: 0.54 293: 0.51 294: 0.67 295: 5.14 296: 8.31 297: 1.78 298: 4.74 299: 4.12 300: 2.12 301: 1.04 302: 1.19 303: 3.83 304: 1.85 305: 1.45 306: 4.46 307: 2.67 308: 3.74 309: 5.92 310: 0.24 311: 1.80 312: 0.15 313: 0.54 314: 0.13 315: 2.87 316: 3.93 317: 7.56 318: 2.23 319: 1.09 320: 1.83 321: 8.58 322: 3.72 323: 1.46 324: 1.61 325: 2.30 326: 1.68 327: 1.94 328: 0.84 329: 0.63 330: 1.27 331: 0.56 332: 4.45 333: 0.81 334: 0.71 335: 0.85 336: 0.50 337: 11.08 338:171.19 339:100.78 340:172.19 341:127.46 342: 80.01 343: 63.80 344:138.30 345:127.46 346: 91.35 347:100.02 348:269.57 349: 21.31 350: 58.06 351: 10.90 352: 20.23 353: 12.95 354: 58.13 355: 36.32 356:138.18 357: 69.76 358: 78.69 359: 72.07 360: 35.07 361: 32.79 362: 42.18 363: 48.98 364: 59.54 365:106.30 366: 58.78 367: 58.99 368: 53.12 369: 11.37 370:194.01 371: 19.26 372: 9.67 373: 5.59 374:110.50 375: 1.97 376: 89.53 377: 70.30 378:113.13 379: 94.50 380: 14.61 381:145.23 382: 8.52 383:127.82 384: 55.14 385:107.71 386:133.55 387: 17.46 388: 93.28 389: 41.63 390: 37.97 391: 39.98 392: 55.33 393:171.83 394:155.75 395: 46.82 396: 51.24 397: 65.70 398: 69.84 399: 29.70 400:121.10 401: 74.70 402:138.10 403: 66.37 404:164.26 405: 66.46 406:118.86 407: 11.82 408:102.51 409: 98.84 410: 11.49 411: 72.86 412: 55.17 413: 66.67 414: 55.51 415: 72.30 416: 65.16 417: 62.56 418: 56.01 419: 55.17 420: 8.98 421: 37.63 422: 17.69 423: 15.58 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 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416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 0.00 421: 0.00 422: 0.00 423: 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 417 : : # 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 11.90 -2.28555 ( 0.32%) -1.48182 ( 99.68%) -1.48439 2 15.44 -2.13129 ( 0.90%) -1.40466 ( 99.10%) -1.41121 3 22.83 -1.89976 ( 4.16%) -1.28883 ( 95.84%) -1.31426 4 24.55 -1.85667 ( 5.49%) -1.26726 ( 94.51%) -1.29964 5 26.32 -1.81541 ( 7.13%) -1.24661 ( 92.87%) -1.28718 6 26.95 -1.80154 ( 7.78%) -1.23966 ( 92.22%) -1.28337 7 34.24 -1.65986 ( 18.03%) -1.16870 ( 81.97%) -1.25725 8 37.03 -1.61361 ( 23.12%) -1.14552 ( 76.88%) -1.25375 9 39.81 -1.57076 ( 28.67%) -1.12403 ( 71.33%) -1.25212 10 45.46 -1.49251 ( 40.59%) -1.08477 ( 59.41%) -1.25025 11 49.82 -1.43846 ( 49.63%) -1.05763 ( 50.37%) -1.24665 12 53.51 -1.39636 ( 56.74%) -1.03647 ( 43.26%) -1.24065 13 57.54 -1.35353 ( 63.69%) -1.01493 ( 36.31%) -1.23058 14 62.20 -1.30769 ( 70.55%) -0.99185 ( 29.45%) -1.21467 15 65.83 -1.27435 ( 75.04%) -0.97504 ( 24.96%) -1.19962 16 69.77 -1.24025 ( 79.13%) -0.95784 ( 20.87%) -1.18131 17 72.98 -1.21387 ( 81.95%) -0.94452 ( 18.05%) -1.16524 18 74.23 -1.20388 ( 82.93%) -0.93947 ( 17.07%) -1.15875 19 77.90 -1.17566 ( 85.49%) -0.92521 ( 14.51%) -1.13932 20 82.23 -1.14398 ( 87.97%) -0.90917 ( 12.03%) -1.11574 21 85.17 -1.12342 ( 89.38%) -0.89875 ( 10.62%) -1.09957 22 88.82 -1.09894 ( 90.87%) -0.88633 ( 9.13%) -1.07954 23 92.32 -1.07638 ( 92.08%) -0.87486 ( 7.92%) -1.06042 24 96.99 -1.04770 ( 93.40%) -0.86027 ( 6.60%) -1.03533 25 100.80 -1.02530 ( 94.29%) -0.84886 ( 5.71%) -1.01523 26 107.20 -0.98957 ( 95.48%) -0.83062 ( 4.52%) -0.98239 27 109.45 -0.97755 ( 95.83%) -0.82447 ( 4.17%) -0.97116 28 117.37 -0.93715 ( 96.81%) -0.80376 ( 3.19%) -0.93290 29 122.05 -0.91462 ( 97.26%) -0.79218 ( 2.74%) -0.91127 30 132.37 -0.86801 ( 98.00%) -0.76813 ( 2.00%) -0.86602 31 146.87 -0.80868 ( 98.67%) -0.73733 ( 1.33%) -0.80774 32 152.94 -0.78571 ( 98.87%) -0.72534 ( 1.13%) -0.78503 33 157.61 -0.76872 ( 99.00%) -0.71644 ( 1.00%) -0.76820 34 162.81 -0.75042 ( 99.12%) -0.70682 ( 0.88%) -0.75003 35 168.83 -0.73000 ( 99.24%) -0.69606 ( 0.76%) -0.72974 36 171.20 -0.72220 ( 99.28%) -0.69193 ( 0.72%) -0.72198 37 175.95 -0.70691 ( 99.35%) -0.68383 ( 0.65%) -0.70676 38 179.31 -0.69635 ( 99.40%) -0.67822 ( 0.60%) -0.69624 39 187.62 -0.67118 ( 99.50%) -0.66479 ( 0.50%) -0.67115 40 192.28 -0.65763 ( 99.54%) -0.65753 ( 0.46%) -0.65763 41 198.75 -0.63942 ( 99.60%) -0.64773 ( 0.40%) -0.63945 42 202.49 -0.62921 ( 99.63%) -0.64221 ( 0.37%) -0.62925 43 209.85 -0.60972 ( 99.68%) -0.63163 ( 0.32%) -0.60979 44 214.81 -0.59701 ( 99.71%) -0.62470 ( 0.29%) -0.59709 45 222.02 -0.57918 ( 99.74%) -0.61493 ( 0.26%) -0.57928 46 232.02 -0.55553 ( 99.78%) -0.60188 ( 0.22%) -0.55563 47 233.61 -0.55188 ( 99.79%) -0.59985 ( 0.21%) -0.55198 48 233.68 -0.55172 ( 99.79%) -0.59976 ( 0.21%) -0.55182 49 241.62 -0.53395 ( 99.82%) -0.58986 ( 0.18%) -0.53405 50 244.00 -0.52877 ( 99.82%) -0.58696 ( 0.18%) -0.52888 51 247.24 -0.52181 ( 99.83%) -0.58305 ( 0.17%) -0.52191 52 254.53 -0.50655 ( 99.85%) -0.57444 ( 0.15%) -0.50665 53 257.47 -0.50056 ( 99.86%) -0.57105 ( 0.14%) -0.50066 54 269.35 -0.47716 ( 99.88%) -0.55768 ( 0.12%) -0.47725 55 275.20 -0.46610 ( 99.89%) -0.55132 ( 0.11%) -0.46620 56 286.56 -0.44549 ( 99.91%) -0.53933 ( 0.09%) -0.44558 57 286.95 -0.44480 ( 99.91%) -0.53893 ( 0.09%) -0.44489 58 288.32 -0.44240 ( 99.91%) -0.53752 ( 0.09%) -0.44248 59 292.68 -0.43483 ( 99.91%) -0.53307 ( 0.09%) -0.43491 60 299.61 -0.42310 ( 99.92%) -0.52614 ( 0.08%) -0.42318 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.390E+28 35701.950 216.439 225.891 ROT 0.980E+08 888.752 2.981 39.547 INT 0.382E+36 36590.702 219.420 265.439 TR 0.239E+29 1481.254 4.968 46.073 TOT 38071.9561 224.3882 311.5121 1303.3666 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.606715E-01 0.132477E+01 0.148009E+00 0.117676E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.668475911533 Eh :: ::.................................................:: :: total energy -168.845237735339 Eh :: :: zero point energy 1.264099745507 Eh :: :: G(RRHO) w/o ZPVE -0.087337921702 Eh :: :: G(RRHO) contrib. 1.176761823805 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.845237735339 Eh | | TOTAL ENTHALPY -167.520466465928 Eh | | TOTAL FREE ENERGY -167.668475911533 Eh | | GRADIENT NORM 0.000534625349 Eh/α | | HOMO-LUMO GAP 0.847304170336 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:52.897 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 13.556 sec * cpu-time: 0 d, 0 h, 14 min, 5.006 sec * ratio c/w: 11.488 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.432 sec * cpu-time: 0 d, 0 h, 0 min, 5.168 sec * ratio c/w: 11.966 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.629 sec * cpu-time: 0 d, 0 h, 2 min, 15.906 sec * ratio c/w: 11.687 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 1.098 sec * cpu-time: 0 d, 0 h, 11 min, 41.184 sec * ratio c/w: 11.476 speedup