----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.927 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 167 : : # electrons 262 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -140.7061631 -0.140706E+03 0.538E-05 2.51 0.0 T 2 -140.7061631 0.124885E-09 0.949E-05 2.51 95.8 T 3 -140.7061631 -0.209951E-09 0.199E-05 2.51 456.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7093595 -19.3027 ... ... ... ... 125 2.0000 -0.4156071 -11.3092 126 2.0000 -0.4142976 -11.2736 127 2.0000 -0.4133867 -11.2488 128 2.0000 -0.4122838 -11.2188 129 2.0000 -0.3915677 -10.6551 130 2.0000 -0.3895986 -10.6015 131 2.0000 -0.3750654 -10.2060 (HOMO) 132 -0.2828199 -7.6959 (LUMO) 133 -0.2782308 -7.5710 134 -0.2144407 -5.8352 135 -0.2066043 -5.6220 136 -0.1186716 -3.2292 ... ... ... 261 1.7324278 47.1418 ------------------------------------------------------------- HL-Gap 0.0922455 Eh 2.5101 eV Fermi-level -0.3289426 Eh -8.9510 eV SCC (total) 0 d, 0 h, 0 min, 0.111 sec SCC setup ... 0 min, 0.003 sec ( 2.852%) Dispersion ... 0 min, 0.003 sec ( 2.277%) classical contributions ... 0 min, 0.000 sec ( 0.366%) integral evaluation ... 0 min, 0.012 sec ( 10.545%) iterations ... 0 min, 0.030 sec ( 26.612%) molecular gradient ... 0 min, 0.062 sec ( 55.975%) printout ... 0 min, 0.002 sec ( 1.351%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.924281841512 Eh :: :: total w/o Gsasa/hb -138.886277930293 Eh :: :: gradient norm 0.081160039733 Eh/a0 :: :: HOMO-LUMO gap 2.510127703212 eV :: ::.................................................:: :: SCC energy -140.706163082647 Eh :: :: -> isotropic ES 0.123071915667 Eh :: :: -> anisotropic ES 0.030646771358 Eh :: :: -> anisotropic XC 0.084356176751 Eh :: :: -> dispersion -0.146042708027 Eh :: :: -> Gsolv -0.079577116062 Eh :: :: -> Gelec -0.041573204842 Eh :: :: -> Gsasa -0.042527791091 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.773574250015 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000477901 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 363 : : ANC micro-cycles 20 : : degrees of freedom 357 : :.................................................: : 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 1.0027230600120349E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010032 0.010060 0.010134 0.010238 0.010327 0.010403 0.010425 0.010574 0.010627 0.010694 0.010811 Highest eigenvalues 1.334319 1.337301 1.344945 1.397390 1.403147 1.600108 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.7061631 -0.140706E+03 0.200E-05 2.51 0.0 T 2 -140.7061631 0.144951E-10 0.323E-05 2.51 281.5 T 3 -140.7061631 -0.245848E-10 0.735E-06 2.51 1236.7 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.061 sec * total energy : -138.9242818 Eh change -0.5911716E-11 Eh gradient norm : 0.0811600 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3493959 α lambda -0.1510086E-01 maximum displ.: 0.1205773 α in ANC's #148, #227, #62, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.7866148 -0.140787E+03 0.118E-01 2.56 0.0 T 2 -140.7864875 0.127338E-03 0.905E-02 2.55 1.0 T 3 -140.7863163 0.171184E-03 0.104E-01 2.57 1.0 T 4 -140.7867750 -0.458711E-03 0.560E-02 2.56 1.0 T 5 -140.7868407 -0.657219E-04 0.162E-02 2.56 1.0 T 6 -140.7868424 -0.171448E-05 0.787E-03 2.56 1.2 T 7 -140.7868437 -0.121688E-05 0.357E-03 2.56 2.5 T 8 -140.7868437 -0.105071E-07 0.270E-03 2.56 3.4 T 9 -140.7868438 -0.913996E-07 0.695E-04 2.56 13.1 T 10 -140.7868438 -0.289418E-08 0.256E-04 2.56 35.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.061 sec * total energy : -138.9341843 Eh change -0.9902443E-02 Eh gradient norm : 0.0303480 Eh/α predicted -0.8473495E-02 ( -14.43%) displ. norm : 0.3052003 α lambda -0.3809522E-02 maximum displ.: 0.1106190 α in ANC's #85, #16, #46, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.8286454 -0.140829E+03 0.602E-02 2.58 0.0 T 2 -140.8286731 -0.276784E-04 0.413E-02 2.57 1.0 T 3 -140.8286325 0.405806E-04 0.522E-02 2.57 1.0 T 4 -140.8286844 -0.519085E-04 0.159E-02 2.57 1.0 T 5 -140.8286848 -0.408764E-06 0.901E-03 2.57 1.0 T 6 -140.8286865 -0.170916E-05 0.230E-03 2.57 3.9 T 7 -140.8286866 -0.461714E-07 0.144E-03 2.57 6.3 T 8 -140.8286866 0.864964E-08 0.808E-04 2.57 11.3 T 9 -140.8286866 -0.292229E-07 0.268E-04 2.57 34.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.061 sec * total energy : -138.9364398 Eh change -0.2255540E-02 Eh gradient norm : 0.0070474 Eh/α predicted -0.2086588E-02 ( -7.49%) displ. norm : 0.2462360 α lambda -0.7520861E-03 maximum displ.: 0.1066593 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.8324018 -0.140832E+03 0.272E-02 2.57 0.0 T 2 -140.8324014 0.324618E-06 0.265E-02 2.58 1.0 T 3 -140.8324072 -0.580329E-05 0.225E-02 2.58 1.0 T 4 -140.8324082 -0.907754E-06 0.102E-02 2.57 1.0 T 5 -140.8324099 -0.170541E-05 0.561E-03 2.58 1.6 T 6 -140.8324101 -0.195636E-06 0.141E-03 2.58 6.4 T 7 -140.8324101 -0.211122E-07 0.603E-04 2.58 15.1 T 8 -140.8324101 0.222201E-09 0.480E-04 2.58 18.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.062 sec * total energy : -138.9370102 Eh change -0.5703633E-03 Eh gradient norm : 0.0053178 Eh/α predicted -0.3988728E-03 ( -30.07%) displ. norm : 0.3965290 α lambda -0.7765180E-03 maximum displ.: 0.1686312 α in ANC's #16, #6, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.8308615 -0.140831E+03 0.359E-02 2.58 0.0 T 2 -140.8308619 -0.334218E-06 0.350E-02 2.59 1.0 T 3 -140.8308658 -0.391669E-05 0.240E-02 2.58 1.0 T 4 -140.8308662 -0.439603E-06 0.969E-03 2.58 1.0 T 5 -140.8308671 -0.913612E-06 0.564E-03 2.58 1.6 T 6 -140.8308673 -0.168537E-06 0.111E-03 2.59 8.2 T 7 -140.8308673 -0.375442E-08 0.626E-04 2.58 14.5 T 8 -140.8308673 -0.421554E-08 0.543E-04 2.59 16.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.063 sec * total energy : -138.9375407 Eh change -0.5305176E-03 Eh gradient norm : 0.0064583 Eh/α predicted -0.4493130E-03 ( -15.31%) displ. norm : 0.4313664 α lambda -0.6424289E-03 maximum displ.: 0.1695083 α in ANC's #6, #16, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.8271086 -0.140827E+03 0.431E-02 2.57 0.0 T 2 -140.8271066 0.191121E-05 0.483E-02 2.57 1.0 T 3 -140.8271206 -0.139934E-04 0.260E-02 2.58 1.0 T 4 -140.8271196 0.105256E-05 0.141E-02 2.58 1.0 T 5 -140.8271224 -0.281268E-05 0.792E-03 2.58 1.1 T 6 -140.8271228 -0.414556E-06 0.121E-03 2.58 7.5 T 7 -140.8271228 -0.866731E-08 0.731E-04 2.58 12.4 T 8 -140.8271228 -0.671682E-08 0.598E-04 2.58 15.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.063 sec * total energy : -138.9377837 Eh change -0.2430437E-03 Eh gradient norm : 0.0089607 Eh/α predicted -0.3809851E-03 ( 56.76%) displ. norm : 0.2818508 α lambda -0.5774447E-03 maximum displ.: 0.1288330 α in ANC's #6, #12, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.8271851 -0.140827E+03 0.307E-02 2.59 0.0 T 2 -140.8271829 0.218173E-05 0.413E-02 2.59 1.0 T 3 -140.8271940 -0.110265E-04 0.147E-02 2.60 1.0 T 4 -140.8271934 0.541227E-06 0.942E-03 2.60 1.0 T 5 -140.8271943 -0.864533E-06 0.651E-03 2.59 1.4 T 6 -140.8271946 -0.344334E-06 0.820E-04 2.59 11.1 T 7 -140.8271946 0.826572E-08 0.966E-04 2.60 9.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.061 sec * total energy : -138.9381746 Eh change -0.3908909E-03 Eh gradient norm : 0.0059778 Eh/α predicted -0.3116625E-03 ( -20.27%) displ. norm : 0.2924512 α lambda -0.3767803E-03 maximum displ.: 0.1434114 α in ANC's #6, #12, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.8300866 -0.140830E+03 0.245E-02 2.61 0.0 T 2 -140.8300809 0.572941E-05 0.278E-02 2.60 1.0 T 3 -140.8300916 -0.106887E-04 0.130E-02 2.61 1.0 T 4 -140.8300916 0.276143E-07 0.861E-03 2.61 1.1 T 5 -140.8300924 -0.885234E-06 0.440E-03 2.60 2.1 T 6 -140.8300926 -0.184522E-06 0.792E-04 2.61 11.5 T 7 -140.8300926 0.283964E-08 0.807E-04 2.61 11.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.063 sec * total energy : -138.9384659 Eh change -0.2912107E-03 Eh gradient norm : 0.0034511 Eh/α predicted -0.2045050E-03 ( -29.77%) displ. norm : 0.4181194 α lambda -0.3684845E-03 maximum displ.: 0.2059938 α in ANC's #6, #12, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.8320103 -0.140832E+03 0.324E-02 2.61 0.0 T 2 -140.8319912 0.190973E-04 0.418E-02 2.61 1.0 T 3 -140.8320192 -0.280657E-04 0.169E-02 2.61 1.0 T 4 -140.8320187 0.568394E-06 0.140E-02 2.61 1.0 T 5 -140.8320205 -0.185650E-05 0.509E-03 2.61 1.8 T 6 -140.8320208 -0.253536E-06 0.123E-03 2.61 7.4 T 7 -140.8320208 -0.556018E-07 0.843E-04 2.61 10.8 T 8 -140.8320208 -0.241573E-07 0.412E-04 2.61 22.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.062 sec * total energy : -138.9387459 Eh change -0.2800571E-03 Eh gradient norm : 0.0037995 Eh/α predicted -0.2164563E-03 ( -22.71%) displ. norm : 0.4215617 α lambda -0.2779480E-03 maximum displ.: 0.2112563 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.8330894 -0.140833E+03 0.311E-02 2.61 0.0 T 2 -140.8330714 0.180094E-04 0.446E-02 2.61 1.0 T 3 -140.8330973 -0.258944E-04 0.152E-02 2.61 1.0 T 4 -140.8330966 0.662238E-06 0.115E-02 2.61 1.0 T 5 -140.8330978 -0.113524E-05 0.553E-03 2.61 1.6 T 6 -140.8330981 -0.361010E-06 0.105E-03 2.61 8.7 T 7 -140.8330982 -0.210021E-07 0.755E-04 2.61 12.0 T 8 -140.8330982 -0.265101E-07 0.347E-04 2.61 26.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.062 sec * total energy : -138.9389647 Eh change -0.2187461E-03 Eh gradient norm : 0.0043853 Eh/α predicted -0.1636734E-03 ( -25.18%) displ. norm : 0.4207801 α lambda -0.2514681E-03 maximum displ.: 0.2120901 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.8336941 -0.140834E+03 0.293E-02 2.60 0.0 T 2 -140.8336803 0.138135E-04 0.439E-02 2.60 1.0 T 3 -140.8337008 -0.204590E-04 0.138E-02 2.61 1.0 T 4 -140.8337005 0.325883E-06 0.949E-03 2.60 1.0 T 5 -140.8337011 -0.594436E-06 0.564E-03 2.60 1.6 T 6 -140.8337014 -0.333261E-06 0.838E-04 2.60 10.8 T 7 -140.8337014 0.123690E-07 0.767E-04 2.60 11.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.062 sec * total energy : -138.9391654 Eh change -0.2007517E-03 Eh gradient norm : 0.0039564 Eh/α predicted -0.1479964E-03 ( -26.28%) displ. norm : 0.4229980 α lambda -0.2349433E-03 maximum displ.: 0.2125933 α in ANC's #6, #12, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.8333742 -0.140833E+03 0.280E-02 2.59 0.0 T 2 -140.8333654 0.884222E-05 0.414E-02 2.59 1.0 T 3 -140.8333792 -0.138093E-04 0.131E-02 2.59 1.0 T 4 -140.8333791 0.438135E-07 0.797E-03 2.59 1.1 T 5 -140.8333795 -0.373976E-06 0.503E-03 2.59 1.8 T 6 -140.8333797 -0.181898E-06 0.689E-04 2.59 13.2 T 7 -140.8333797 0.397981E-08 0.695E-04 2.59 13.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.062 sec * total energy : -138.9393476 Eh change -0.1821983E-03 Eh gradient norm : 0.0028938 Eh/α predicted -0.1384951E-03 ( -23.99%) displ. norm : 0.3822221 α lambda -0.1772996E-03 maximum displ.: 0.1906419 α in ANC's #6, #5, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.8327113 -0.140833E+03 0.240E-02 2.58 0.0 T 2 -140.8327070 0.430098E-05 0.327E-02 2.58 1.0 T 3 -140.8327142 -0.716874E-05 0.118E-02 2.58 1.0 T 4 -140.8327141 0.639203E-07 0.646E-03 2.58 1.4 T 5 -140.8327145 -0.348839E-06 0.432E-03 2.58 2.1 T 6 -140.8327146 -0.157631E-06 0.617E-04 2.58 14.7 T 7 -140.8327146 0.549809E-08 0.712E-04 2.58 12.8 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.062 sec * total energy : -138.9394782 Eh change -0.1305912E-03 Eh gradient norm : 0.0023815 Eh/α predicted -0.1016015E-03 ( -22.20%) displ. norm : 0.2835988 α lambda -0.1055054E-03 maximum displ.: 0.1406675 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.8322476 -0.140832E+03 0.176E-02 2.57 0.0 T 2 -140.8322458 0.186584E-05 0.227E-02 2.57 1.0 T 3 -140.8322488 -0.299679E-05 0.872E-03 2.57 1.0 T 4 -140.8322487 0.461246E-07 0.459E-03 2.57 2.0 T 5 -140.8322489 -0.229099E-06 0.261E-03 2.57 3.5 T 6 -140.8322490 -0.559380E-07 0.438E-04 2.57 20.8 T 7 -140.8322490 0.251086E-08 0.574E-04 2.57 15.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.062 sec * total energy : -138.9395565 Eh change -0.7834910E-04 Eh gradient norm : 0.0023011 Eh/α predicted -0.5699585E-04 ( -27.25%) displ. norm : 0.2236871 α lambda -0.8004206E-04 maximum displ.: 0.1063288 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.8323396 -0.140832E+03 0.148E-02 2.57 0.0 T 2 -140.8323383 0.134683E-05 0.194E-02 2.56 1.0 T 3 -140.8323403 -0.204437E-05 0.700E-03 2.57 1.3 T 4 -140.8323403 0.172332E-07 0.316E-03 2.57 2.9 T 5 -140.8323404 -0.124284E-06 0.121E-03 2.57 7.5 T 6 -140.8323404 -0.138304E-07 0.310E-04 2.57 29.3 T 7 -140.8323404 0.864759E-09 0.387E-04 2.57 23.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -138.9396175 Eh change -0.6092643E-04 Eh gradient norm : 0.0021219 Eh/α predicted -0.4202371E-04 ( -31.03%) displ. norm : 0.2168897 α lambda -0.7605252E-04 maximum displ.: 0.0973773 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.8323886 -0.140832E+03 0.158E-02 2.56 0.0 T 2 -140.8323865 0.205814E-05 0.223E-02 2.56 1.0 T 3 -140.8323895 -0.295110E-05 0.697E-03 2.56 1.3 T 4 -140.8323894 0.120019E-06 0.428E-03 2.56 2.1 T 5 -140.8323896 -0.201247E-06 0.862E-04 2.56 10.5 T 6 -140.8323896 -0.492099E-08 0.360E-04 2.56 25.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -138.9396739 Eh change -0.5646768E-04 Eh gradient norm : 0.0018140 Eh/α predicted -0.3981637E-04 ( -29.49%) displ. norm : 0.2950405 α lambda -0.6106107E-04 maximum displ.: 0.1202015 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.8331056 -0.140833E+03 0.233E-02 2.56 0.0 T 2 -140.8331006 0.504127E-05 0.329E-02 2.55 1.0 T 3 -140.8331077 -0.709963E-05 0.103E-02 2.56 1.0 T 4 -140.8331073 0.433681E-06 0.741E-03 2.56 1.2 T 5 -140.8331079 -0.606434E-06 0.122E-03 2.56 7.5 T 6 -140.8331079 -0.114322E-07 0.654E-04 2.56 13.9 T 7 -140.8331079 -0.577958E-08 0.258E-04 2.56 35.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.062 sec * total energy : -138.9397278 Eh change -0.5385233E-04 Eh gradient norm : 0.0018423 Eh/α predicted -0.3171477E-04 ( -41.11%) displ. norm : 0.1123937 α lambda -0.2664169E-04 maximum displ.: 0.0418803 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.8331247 -0.140833E+03 0.943E-03 2.56 0.0 T 2 -140.8331240 0.727725E-06 0.131E-02 2.56 1.0 T 3 -140.8331251 -0.107192E-05 0.445E-03 2.56 2.0 T 4 -140.8331250 0.435884E-07 0.316E-03 2.56 2.9 T 5 -140.8331251 -0.747446E-07 0.100E-03 2.56 9.1 T 6 -140.8331251 -0.138901E-07 0.326E-04 2.56 27.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -138.9397586 Eh change -0.3081145E-04 Eh gradient norm : 0.0012740 Eh/α predicted -0.1339679E-04 ( -56.52%) displ. norm : 0.1887194 α lambda -0.3759346E-04 maximum displ.: 0.0637796 α in ANC's #3, #8, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.8340970 -0.140834E+03 0.150E-02 2.55 0.0 T 2 -140.8340966 0.417223E-06 0.148E-02 2.55 1.0 T 3 -140.8340974 -0.761239E-06 0.961E-03 2.55 1.0 T 4 -140.8340976 -0.226614E-06 0.411E-03 2.55 2.2 T 5 -140.8340977 -0.109276E-06 0.171E-03 2.55 5.3 T 6 -140.8340978 -0.284307E-07 0.508E-04 2.55 17.9 T 7 -140.8340978 -0.270367E-08 0.293E-04 2.55 31.0 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.061 sec * total energy : -138.9397875 Eh change -0.2891213E-04 Eh gradient norm : 0.0018409 Eh/α predicted -0.1909664E-04 ( -33.95%) displ. norm : 0.1384695 α lambda -0.2011990E-04 maximum displ.: 0.0612573 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.8323669 -0.140832E+03 0.127E-02 2.55 0.0 T 2 -140.8323662 0.659547E-06 0.177E-02 2.55 1.0 T 3 -140.8323673 -0.112872E-05 0.575E-03 2.55 1.6 T 4 -140.8323673 0.239455E-07 0.293E-03 2.55 3.1 T 5 -140.8323674 -0.778999E-07 0.824E-04 2.55 11.0 T 6 -140.8323674 -0.561994E-08 0.317E-04 2.55 28.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.061 sec * total energy : -138.9398013 Eh change -0.1376888E-04 Eh gradient norm : 0.0016069 Eh/α predicted -0.1014583E-04 ( -26.31%) displ. norm : 0.0569030 α lambda -0.1037340E-04 maximum displ.: 0.0203839 α in ANC's #3, #1, #9, ... * RMSD in coord.: 0.4009064 α energy gain -0.1551944E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9788443525865890E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010050 0.010129 0.010195 0.010276 0.010398 0.010489 0.010583 0.010597 0.010644 0.010956 Highest eigenvalues 1.391271 1.404225 1.416978 1.447087 1.455444 1.639874 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.8328843 -0.140833E+03 0.465E-03 2.55 0.0 T 2 -140.8328843 0.593724E-07 0.512E-03 2.55 1.8 T 3 -140.8328844 -0.148529E-06 0.257E-03 2.55 3.5 T 4 -140.8328844 -0.369579E-08 0.937E-04 2.55 9.7 T 5 -140.8328844 -0.117966E-07 0.636E-04 2.55 14.3 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398137 Eh change -0.1244051E-04 Eh gradient norm : 0.0008297 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0270013 α lambda -0.5654941E-05 maximum displ.: 0.0083779 α in ANC's #2, #12, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.8333587 -0.140833E+03 0.354E-03 2.55 0.0 T 2 -140.8333586 0.651215E-07 0.484E-03 2.55 1.9 T 3 -140.8333588 -0.144838E-06 0.177E-03 2.55 5.1 T 4 -140.8333588 0.122766E-07 0.125E-03 2.55 7.3 T 5 -140.8333588 -0.152430E-07 0.679E-04 2.55 13.4 T 6 -140.8333588 -0.481631E-08 0.847E-05 2.55 107.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -138.9398198 Eh change -0.6087684E-05 Eh gradient norm : 0.0003881 Eh/α predicted -0.2839523E-05 ( -53.36%) displ. norm : 0.0891121 α lambda -0.1261913E-04 maximum displ.: 0.0293945 α in ANC's #9, #2, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.8339708 -0.140834E+03 0.886E-03 2.55 0.0 T 2 -140.8339709 -0.128811E-06 0.754E-03 2.55 1.2 T 3 -140.8339711 -0.130280E-06 0.692E-03 2.55 1.3 T 4 -140.8339712 -0.130540E-06 0.210E-03 2.55 4.3 T 5 -140.8339712 -0.521625E-07 0.776E-04 2.55 11.7 T 6 -140.8339712 -0.286045E-08 0.336E-04 2.55 27.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398236 Eh change -0.3801143E-05 Eh gradient norm : 0.0017207 Eh/α predicted -0.6333153E-05 ( 66.61%) displ. norm : 0.0839641 α lambda -0.1682757E-04 maximum displ.: 0.0295572 α in ANC's #9, #2, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.8336127 -0.140834E+03 0.865E-03 2.55 0.0 T 2 -140.8336125 0.201811E-06 0.105E-02 2.55 1.0 T 3 -140.8336132 -0.713198E-06 0.476E-03 2.55 1.9 T 4 -140.8336131 0.122271E-06 0.321E-03 2.55 2.8 T 5 -140.8336132 -0.158265E-06 0.169E-03 2.55 5.4 T 6 -140.8336133 -0.253741E-07 0.201E-04 2.55 45.2 T 7 -140.8336133 0.420812E-09 0.174E-04 2.55 52.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.062 sec * total energy : -138.9398337 Eh change -0.1005090E-04 Eh gradient norm : 0.0014469 Eh/α predicted -0.8443058E-05 ( -16.00%) displ. norm : 0.0236681 α lambda -0.6702323E-05 maximum displ.: 0.0103467 α in ANC's #27, #2, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.8331561 -0.140833E+03 0.343E-03 2.55 0.0 T 2 -140.8331560 0.432675E-07 0.403E-03 2.55 2.3 T 3 -140.8331562 -0.125936E-06 0.212E-03 2.55 4.3 T 4 -140.8331562 0.761892E-08 0.127E-03 2.55 7.2 T 5 -140.8331562 -0.220465E-07 0.570E-04 2.55 16.0 T 6 -140.8331562 -0.270356E-08 0.162E-04 2.55 56.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -138.9398406 Eh change -0.6911887E-05 Eh gradient norm : 0.0005283 Eh/α predicted -0.3352295E-05 ( -51.50%) displ. norm : 0.0653936 α lambda -0.6698230E-05 maximum displ.: 0.0267543 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.8329564 -0.140833E+03 0.496E-03 2.55 0.0 T 2 -140.8329563 0.605669E-07 0.533E-03 2.55 1.7 T 3 -140.8329564 -0.130785E-06 0.320E-03 2.55 2.8 T 4 -140.8329564 0.331843E-08 0.141E-03 2.55 6.5 T 5 -140.8329565 -0.310514E-07 0.675E-04 2.55 13.5 T 6 -140.8329565 -0.781282E-08 0.128E-04 2.55 71.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398480 Eh change -0.7433138E-05 Eh gradient norm : 0.0006133 Eh/α predicted -0.3361067E-05 ( -54.78%) displ. norm : 0.1209635 α lambda -0.7184219E-05 maximum displ.: 0.0507465 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.8328244 -0.140833E+03 0.822E-03 2.55 0.0 T 2 -140.8328243 0.102572E-06 0.735E-03 2.55 1.2 T 3 -140.8328243 -0.531658E-07 0.616E-03 2.55 1.5 T 4 -140.8328244 -0.119147E-06 0.153E-03 2.55 6.0 T 5 -140.8328245 -0.203793E-07 0.602E-04 2.55 15.1 T 6 -140.8328245 -0.449484E-08 0.174E-04 2.55 52.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398563 Eh change -0.8309500E-05 Eh gradient norm : 0.0009392 Eh/α predicted -0.3618137E-05 ( -56.46%) displ. norm : 0.1560796 α lambda -0.7781068E-05 maximum displ.: 0.0668839 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.8328438 -0.140833E+03 0.102E-02 2.55 0.0 T 2 -140.8328437 0.109537E-06 0.870E-03 2.55 1.0 T 3 -140.8328437 -0.475454E-07 0.724E-03 2.55 1.3 T 4 -140.8328439 -0.153626E-06 0.145E-03 2.55 6.3 T 5 -140.8328439 -0.175556E-07 0.351E-04 2.55 25.9 T 6 -140.8328439 -0.128699E-08 0.140E-04 2.55 64.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398653 Eh change -0.8948890E-05 Eh gradient norm : 0.0008141 Eh/α predicted -0.3933057E-05 ( -56.05%) displ. norm : 0.1654663 α lambda -0.7329967E-05 maximum displ.: 0.0732483 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.8331303 -0.140833E+03 0.105E-02 2.55 0.0 T 2 -140.8331301 0.185164E-06 0.926E-03 2.55 1.0 T 3 -140.8331303 -0.153627E-06 0.718E-03 2.55 1.3 T 4 -140.8331304 -0.154721E-06 0.193E-03 2.56 4.7 T 5 -140.8331305 -0.426479E-07 0.391E-04 2.55 23.3 T 6 -140.8331305 -0.235792E-08 0.163E-04 2.55 55.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -138.9398734 Eh change -0.8146478E-05 Eh gradient norm : 0.0004257 Eh/α predicted -0.3711358E-05 ( -54.44%) displ. norm : 0.1445013 α lambda -0.5959056E-05 maximum displ.: 0.0658993 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.8333938 -0.140833E+03 0.895E-03 2.56 0.0 T 2 -140.8333936 0.188947E-06 0.851E-03 2.56 1.1 T 3 -140.8333938 -0.232071E-06 0.548E-03 2.56 1.7 T 4 -140.8333939 -0.763147E-07 0.115E-03 2.56 7.9 T 5 -140.8333939 -0.285593E-07 0.420E-04 2.56 21.7 T 6 -140.8333939 -0.159613E-08 0.153E-04 2.56 59.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398803 Eh change -0.6886733E-05 Eh gradient norm : 0.0003578 Eh/α predicted -0.3008393E-05 ( -56.32%) displ. norm : 0.1487752 α lambda -0.6167598E-05 maximum displ.: 0.0691950 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.8336267 -0.140834E+03 0.907E-03 2.56 0.0 T 2 -140.8336264 0.281261E-06 0.915E-03 2.56 1.0 T 3 -140.8336268 -0.380529E-06 0.516E-03 2.56 1.8 T 4 -140.8336268 -0.601170E-07 0.144E-03 2.56 6.3 T 5 -140.8336269 -0.337454E-07 0.437E-04 2.56 20.8 T 6 -140.8336269 -0.169683E-08 0.147E-04 2.56 61.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -138.9398875 Eh change -0.7184912E-05 Eh gradient norm : 0.0005832 Eh/α predicted -0.3114989E-05 ( -56.65%) displ. norm : 0.1540485 α lambda -0.6382489E-05 maximum displ.: 0.0717580 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.8336254 -0.140834E+03 0.954E-03 2.56 0.0 T 2 -140.8336250 0.364958E-06 0.102E-02 2.56 1.0 T 3 -140.8336255 -0.499320E-06 0.526E-03 2.56 1.7 T 4 -140.8336255 -0.434828E-07 0.254E-03 2.56 3.6 T 5 -140.8336256 -0.469437E-07 0.599E-04 2.56 15.2 T 6 -140.8336256 -0.382968E-08 0.198E-04 2.56 46.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398945 Eh change -0.7038136E-05 Eh gradient norm : 0.0005981 Eh/α predicted -0.3229773E-05 ( -54.11%) displ. norm : 0.1248232 α lambda -0.4850780E-05 maximum displ.: 0.0595968 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.8334428 -0.140833E+03 0.811E-03 2.56 0.0 T 2 -140.8334425 0.340898E-06 0.966E-03 2.56 1.0 T 3 -140.8334430 -0.476072E-06 0.421E-03 2.56 2.2 T 4 -140.8334430 0.336863E-08 0.291E-03 2.56 3.1 T 5 -140.8334430 -0.481670E-07 0.672E-04 2.56 13.5 T 6 -140.8334430 -0.525057E-08 0.234E-04 2.56 38.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -138.9398997 Eh change -0.5139099E-05 Eh gradient norm : 0.0003831 Eh/α predicted -0.2446337E-05 ( -52.40%) displ. norm : 0.0864798 α lambda -0.3132338E-05 maximum displ.: 0.0425098 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.8333058 -0.140833E+03 0.576E-03 2.55 0.0 T 2 -140.8333056 0.204519E-06 0.717E-03 2.55 1.3 T 3 -140.8333059 -0.287017E-06 0.298E-03 2.56 3.0 T 4 -140.8333059 0.126380E-08 0.210E-03 2.55 4.3 T 5 -140.8333059 -0.228702E-07 0.587E-04 2.55 15.5 T 6 -140.8333059 -0.429756E-08 0.155E-04 2.55 58.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.062 sec * total energy : -138.9399030 Eh change -0.3328299E-05 Eh gradient norm : 0.0002154 Eh/α predicted -0.1573660E-05 ( -52.72%) displ. norm : 0.0589106 α lambda -0.2191316E-05 maximum displ.: 0.0295871 α in ANC's #1, #2, #12, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 34 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0156211 Eh -9.8024 kcal/mol total RMSD : 0.4374400 a0 0.2315 Å total power (kW/mol): -1.2062741 (step) -7.9835 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.137 sec optimizer setup ... 0 min, 0.001 sec ( 0.020%) model hessian ... 0 min, 0.365 sec ( 7.105%) ANC generation ... 0 min, 0.021 sec ( 0.412%) coordinate transformation ... 0 min, 0.003 sec ( 0.063%) single point calculation ... 0 min, 4.662 sec ( 90.748%) optimization log ... 0 min, 0.033 sec ( 0.637%) hessian update ... 0 min, 0.003 sec ( 0.050%) rational function ... 0 min, 0.009 sec ( 0.184%) ================ final structure: ================ 121 xtb: 6.5.1 (b24c23e) N -3.13708971886807 -3.26310325092779 2.32869485705560 C -3.58772025413995 -3.82806890365419 1.05819007327757 C -3.22850547495758 -5.30551252711165 1.02547950539267 N -3.73762090154667 -5.90205639948657 2.25789728493598 C -5.14653933626870 -6.27083819899153 2.13311563755234 C -5.78466643951648 -6.10566029134108 3.50671544344804 N -5.51696902067682 -4.75902583223439 4.00196537437397 Mo -3.65464396643875 -4.21843705782133 3.94529609705872 N -2.58629041187064 -5.68241328836935 4.61390810274582 C -1.86313289842114 -6.46546879996757 3.62019217214420 C -2.91059760230403 -7.03949331574261 2.67133996419198 H -1.27245690666158 -7.26970347497951 4.06203814800791 H -1.16311366049630 -5.82443728876496 3.06224321160675 H -3.52207491370732 -7.76032082090717 3.22108751583881 H -2.46208153023828 -7.55159763570912 1.81119193702446 H -6.85457186347349 -6.30412815919392 3.41481943170480 H -5.37518274525503 -6.85469676575392 4.20457342360181 H -5.63887192859733 -5.58559755403257 1.43744467795011 H -5.26779767153878 -7.29390866088808 1.75258904108881 H -3.12151609153629 -3.34161458649330 0.19940753793107 H -4.67499321853555 -3.69842381854281 0.94380677086478 H -2.13832598105872 -5.39521891341518 1.00668398114424 H -3.63433721503254 -5.80136743257627 0.13312857080525 C -3.41527168223795 -0.99544802688861 1.36996343501072 C -2.47639214330199 -1.95856382077864 2.12641443021246 C -2.13792251975664 -1.27489466523867 3.45386804185945 C -1.15391708259898 -2.12403086736415 1.33168556408399 C -0.10465892995162 -2.95740632082595 2.06669980166845 C 1.03511505415979 -3.43691376433106 1.15853434904905 C 0.63592427940936 -4.60344458876325 0.25513847456836 C 1.72632706672744 -4.87069753183773 -0.79069643642300 C 3.12532588634614 -4.58001961723098 -0.23201792229388 C 3.16026499426053 -4.84437235633774 1.26938048814991 C 2.24426503934017 -3.86093220989452 2.00986772889462 C -6.37504204216544 -2.81137365484262 5.27305877607820 C -6.72230502626071 -4.11697683135649 4.55286774670702 C -7.40197212411530 -5.02644466534402 5.59933065017635 C -7.74158714971898 -3.79546228423215 3.42720934541744 C -7.24241361479321 -2.73368309167444 2.44752769432621 C -8.02121993561806 -2.65157764880790 1.12490258239576 C -9.52368573347664 -2.47158634361210 1.34609059927380 C -10.21250367804010 -2.07192282119224 0.03464784705634 C -9.54641996024785 -2.73635772719415 -1.17834021117330 C -8.93238793715027 -4.07354013282788 -0.77886337652187 C -7.77600583425579 -3.85986738601947 0.20592260511581 C -3.26674042218251 -5.35147723252025 6.95405251514716 C -2.36635472645759 -6.13419631797283 5.99261852397420 C -2.76937741512444 -7.61764094993853 6.14340651317147 C -0.88699997557358 -5.96537666823716 6.41872646469677 C -0.36410408380300 -4.53643569935150 6.26327839650131 C 1.16664717150093 -4.44721776543112 6.25633170754513 C 1.77211558061616 -4.90658248365121 7.58491863907816 C 3.29481831525609 -4.79295051354122 7.56189738173060 C 3.72668455376080 -3.35993471735307 7.26698568153906 C 3.13082769949940 -2.89526621837993 5.94200985678518 C 1.60948988933854 -3.00970921135642 5.97165081498846 H -4.39020017300447 -0.98351866490004 1.85493496226645 H -3.54650819812503 -1.26756074933796 0.32640882446371 H -3.00622505050041 0.01066777755997 1.39839748581911 H -1.51721177189534 -0.40410665664609 3.25734470183476 H -1.59788489799104 -1.94506793770915 4.12042607304705 H -3.04798273469168 -0.93806306477733 3.94586567526423 H -1.34962139613607 -2.57195044805794 0.35736173812207 H -0.75294785107053 -1.12756541510190 1.14042282154854 H -0.59127697252000 -3.82279120098551 2.53528959841593 H 0.33378548546926 -2.35486267830106 2.86321181125538 H 1.32901325179066 -2.59889120493789 0.51830864244247 H -0.30334047460293 -4.39498320976869 -0.25918933444015 H 0.49255738169971 -5.49272534035669 0.87354137969645 H 1.66623352394606 -5.91247290095771 -1.11331140415891 H 1.55600435492725 -4.24818099281175 -1.67159206524983 H 3.39534392872637 -3.53766069691916 -0.41319405035184 H 3.86514834894316 -5.19968935689401 -0.74238997351717 H 2.84252322226971 -5.87313745023609 1.45208497093258 H 4.18192489681521 -4.75006682645877 1.64235187495872 H 1.89328617119834 -4.32593269119222 2.93337293649763 H 2.81028049963429 -2.97012622722570 2.28869212372282 H -5.82860845159064 -3.02280591725916 6.18999776228280 H -5.77177043478708 -2.16153229091675 4.64101186053646 H -7.29387881600443 -2.29275186670349 5.53506611099060 H -8.13276926062642 -4.45033039208501 6.15996859313044 H -6.66086890878995 -5.40771886192299 6.29934212620336 H -7.92375978463632 -5.86753514851410 5.15094871939494 H -8.66024751760084 -3.45010369679676 3.90169453399887 H -7.98832556888907 -4.70755448423171 2.88332307506194 H -7.30397429876852 -1.75443380875029 2.92437857425872 H -6.18425054210845 -2.92761529648531 2.22864872535612 H -7.66303912388431 -1.75410129203388 0.60764910781607 H -9.70356949698230 -1.70273977360877 2.09954500802792 H -9.95040016069755 -3.40399408946417 1.71724576011774 H -10.17911550906212 -0.98715587774731 -0.08691431111743 H -11.26500595766981 -2.35911104428479 0.08267991204937 H -10.28108536406759 -2.88109430811652 -1.97269910989081 H -8.76063763533019 -2.09129454351677 -1.57749947815161 H -9.70774327820244 -4.69349826397522 -0.32458297808973 H -8.57136702051293 -4.60064679591058 -1.66461592167512 H -6.85142073952114 -3.69831608233213 -0.35409432417860 H -7.65581059727459 -4.76819391038990 0.79807464921170 H -3.22987807005068 -5.80798297667699 7.94024801672740 H -2.94220382943668 -4.32046420897292 7.04339671944066 H -4.29766150048228 -5.36781441775570 6.59454220320909 H -2.15720202814841 -8.28978760594872 5.54863041844040 H -2.65962481065166 -7.91641355428616 7.18250030013174 H -3.81277722921641 -7.74887098440164 5.86109647922001 H -0.80195796780810 -6.27939151416621 7.45886329878034 H -0.25891995721194 -6.63401191454000 5.82630639571233 H -0.73857666876597 -3.91347391522783 7.07672364353800 H -0.74838308021365 -4.12114410591155 5.32063072985089 H 1.55738104801994 -5.09259960630426 5.46069201937781 H 1.37716359271077 -4.28735588367454 8.39389754118356 H 1.49567210183410 -5.94222485783707 7.78818741367624 H 3.70364672959822 -5.11472154978893 8.52261906797756 H 3.69758518594764 -5.45589700672288 6.79159296914017 H 4.81683360441429 -3.29844423194031 7.23002296832396 H 3.38370676031059 -2.70405211595276 8.07110729698629 H 3.42182721436388 -1.86078345566709 5.74530713065643 H 3.52786562919968 -3.51331453478941 5.13314168935267 H 1.19948494774148 -2.67967424684510 5.01505792123097 H 1.21532933028975 -2.35156310946972 6.74962207064321 N -3.53577516633017 -3.01755347372429 5.16889978734845 H -3.45726167628355 -2.31572993710593 5.89651526265388 Bond Distances (Angstroems) --------------------------- N1-C2=1.4617 N1-Mo8=1.9478 N1-C25=1.4762 C2-N1=1.4617 C2-C3=1.5208 C2-H20=1.0916 C2-H21=1.1009 C3-C2=1.5208 C3-N4=1.4608 C3-H22=1.0940 C3-H23=1.0986 N4-C3=1.4608 N4-C5=1.4617 N4-Mo8=2.3851 N4-C11=1.4658 C5-N4=1.4617 C5-C6=1.5236 C5-H18=1.0936 C5-H19=1.0983 C6-C5=1.5236 C6-N7=1.4596 C6-H16=1.0920 C6-H17=1.1026 N7-C6=1.4596 N7-Mo8=1.9400 N7-C36=1.4726 Mo8-N1=1.9478 Mo8-N4=2.3851 Mo8-N7=1.9400 Mo8-N9=1.9317 Mo8-N120=1.7186 N9-Mo8=1.9317 N9-C10=1.4573 N9-C47=1.4674 C10-N9=1.4573 C10-C11=1.5255 C10-H12=1.0913 C10-H13=1.1010 C11-N4=1.4658 C11-C10=1.5255 C11-H14=1.0935 C11-H15=1.0969 H12-C10=1.0913 H13-C10=1.1010 H14-C11=1.0935 H15-C11=1.0969 H16-C6=1.0920 H17-C6=1.1026 H18-C5=1.0936 H19-C5=1.0983 H20-C2=1.0916 H21-C2=1.1009 H22-C3=1.0940 H23-C3=1.0986 C24-C25=1.5431 C24-H57=1.0890 C24-H58=1.0864 C24-H59=1.0865 C25-N1=1.4762 C25-C24=1.5431 C25-C26=1.5310 C25-C27=1.5517 C26-C25=1.5310 C26-H60=1.0873 C26-H61=1.0886 C26-H62=1.0880 C27-C25=1.5517 C27-C28=1.5283 C27-H63=1.0901 C27-H64=1.0910 C28-C27=1.5283 C28-C29=1.5342 C28-H65=1.0978 C28-H66=1.0907 C29-C28=1.5342 C29-C30=1.5285 C29-C34=1.5384 C29-H67=1.0948 C30-C29=1.5285 C30-C31=1.5343 C30-H68=1.0910 C30-H69=1.0926 C31-C30=1.5343 C31-C32=1.5342 C31-H70=1.0922 C31-H71=1.0920 C32-C31=1.5342 C32-C33=1.5249 C32-H72=1.0919 C32-H73=1.0917 C33-C32=1.5249 C33-C34=1.5344 C33-H74=1.0921 C33-H75=1.0917 C34-C29=1.5384 C34-C33=1.5344 C34-H76=1.0919 C34-H77=1.0916 C35-C36=1.5310 C35-H78=1.0882 C35-H79=1.0889 C35-H80=1.0871 C36-N7=1.4726 C36-C35=1.5310 C36-C37=1.5441 C36-C38=1.5522 C37-C36=1.5441 C37-H81=1.0864 C37-H82=1.0884 C37-H83=1.0866 C38-C36=1.5522 C38-C39=1.5285 C38-H84=1.0901 C38-H85=1.0902 C39-C38=1.5285 C39-C40=1.5371 C39-H86=1.0909 C39-H87=1.0978 C40-C39=1.5371 C40-C41=1.5293 C40-C45=1.5377 C40-H88=1.0960 C41-C40=1.5293 C41-C42=1.5343 C41-H89=1.0914 C41-H90=1.0905 C42-C41=1.5343 C42-C43=1.5351 C42-H91=1.0921 C42-H92=1.0920 C43-C42=1.5351 C43-C44=1.5247 C43-H93=1.0916 C43-H94=1.0922 C44-C43=1.5247 C44-C45=1.5338 C44-H95=1.0917 C44-H96=1.0921 C45-C40=1.5377 C45-C44=1.5338 C45-H97=1.0930 C45-H98=1.0909 C46-C47=1.5322 C46-H99=1.0874 C46-H100=1.0846 C46-H101=1.0919 C47-N9=1.4674 C47-C46=1.5322 C47-C48=1.5446 C47-C49=1.5487 C48-C47=1.5446 C48-H102=1.0864 C48-H103=1.0868 C48-H104=1.0889 C49-C47=1.5487 C49-C50=1.5295 C49-H105=1.0898 C49-H106=1.0920 C50-C49=1.5295 C50-C51=1.5334 C50-H107=1.0909 C50-H108=1.0994 C51-C50=1.5334 C51-C52=1.5306 C51-C56=1.5309 C51-H109=1.0965 C52-C51=1.5306 C52-C53=1.5271 C52-H110=1.0926 C52-H111=1.0910 C53-C52=1.5271 C53-C54=1.5255 C53-H112=1.0925 C53-H113=1.0932 C54-C53=1.5255 C54-C55=1.5253 C54-H114=1.0925 C54-H115=1.0929 C55-C54=1.5253 C55-C56=1.5259 C55-H116=1.0925 C55-H117=1.0927 C56-C51=1.5309 C56-C55=1.5259 C56-H118=1.0918 C56-H119=1.0926 H57-C24=1.0890 H58-C24=1.0864 H59-C24=1.0865 H60-C26=1.0873 H61-C26=1.0886 H62-C26=1.0880 H63-C27=1.0901 H64-C27=1.0910 H65-C28=1.0978 H66-C28=1.0907 H67-C29=1.0948 H68-C30=1.0910 H69-C30=1.0926 H70-C31=1.0922 H71-C31=1.0920 H72-C32=1.0919 H73-C32=1.0917 H74-C33=1.0921 H75-C33=1.0917 H76-C34=1.0919 H77-C34=1.0916 H78-C35=1.0882 H79-C35=1.0889 H80-C35=1.0871 H81-C37=1.0864 H82-C37=1.0884 H83-C37=1.0866 H84-C38=1.0901 H85-C38=1.0902 H86-C39=1.0909 H87-C39=1.0978 H88-C40=1.0960 H89-C41=1.0914 H90-C41=1.0905 H91-C42=1.0921 H92-C42=1.0920 H93-C43=1.0916 H94-C43=1.0922 H95-C44=1.0917 H96-C44=1.0921 H97-C45=1.0930 H98-C45=1.0909 H99-C46=1.0874 H100-C46=1.0846 H101-C46=1.0919 H102-C48=1.0864 H103-C48=1.0868 H104-C48=1.0889 H105-C49=1.0898 H106-C49=1.0920 H107-C50=1.0909 H108-C50=1.0994 H109-C51=1.0965 H110-C52=1.0926 H111-C52=1.0910 H112-C53=1.0925 H113-C53=1.0932 H114-C54=1.0925 H115-C54=1.0929 H116-C55=1.0925 H117-C55=1.0927 H118-C56=1.0918 H119-C56=1.0926 N120-Mo8=1.7186 N120-H121=1.0140 H121-N120=1.0140 C H Rav=1.0919 sigma=0.0036 Rmin=1.0846 Rmax=1.1026 75 C C Rav=1.5332 sigma=0.0077 Rmin=1.5208 Rmax=1.5522 36 N H Rav=1.0140 sigma=0.0000 Rmin=1.0140 Rmax=1.0140 1 N C Rav=1.4648 sigma=0.0060 Rmin=1.4573 Rmax=1.4762 9 Mo N Rav=1.9847 sigma=0.2179 Rmin=1.7186 Rmax=2.3851 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.74 C25-N1-C2=111.13 C25-N1-Mo8=131.76 C3-C2-N1=108.75 H20-C2-N1=112.33 H20-C2-C3=108.37 H21-C2-N1=110.44 H21-C2-C3=110.21 H21-C2-H20=106.71 N4-C3-C2=107.23 H22-C3-C2=108.38 H22-C3-N4=109.17 H23-C3-C2=111.64 H23-C3-N4=111.85 H23-C3-H22=108.49 C5-N4-C3=111.53 Mo8-N4-C3=107.25 Mo8-N4-C5=105.78 C11-N4-C3=110.99 C11-N4-C5=111.85 C11-N4-Mo8=109.18 C6-C5-N4=107.42 H18-C5-N4=109.28 H18-C5-C6=108.48 H19-C5-N4=111.78 H19-C5-C6=111.54 H19-C5-H18=108.28 N7-C6-C5=109.22 H16-C6-C5=108.35 H16-C6-N7=112.08 H17-C6-C5=109.96 H17-C6-N7=110.11 H17-C6-H16=107.08 Mo8-N7-C6=115.04 C36-N7-C6=112.28 C36-N7-Mo8=132.47 N4-Mo8-N1= 76.60 N7-Mo8-N1=114.58 N7-Mo8-N4= 77.91 N9-Mo8-N1=120.80 N9-Mo8-N4= 74.29 N9-Mo8-N7=108.04 N120-Mo8-N1=103.29 N120-Mo8-N4=177.97 N120-Mo8-N7=103.90 N120-Mo8-N9=104.17 C10-N9-Mo8=116.47 C47-N9-Mo8=129.90 C47-N9-C10=113.63 C11-C10-N9=106.60 H12-C10-N9=112.86 H12-C10-C11=110.25 H13-C10-N9=110.38 H13-C10-C11=109.90 H13-C10-H12=106.86 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=309.72 C3-C2-N1-C25=135.87 H20-C2-N1-Mo8=189.78 H20-C2-N1-C25= 15.92 H21-C2-N1-Mo8= 70.77 H21-C2-N1-C25=256.92 N4-C3-C2-N1= 51.48 N4-C3-C2-H20=173.86 N4-C3-C2-H21=290.29 H22-C3-C2-N1=293.75 H22-C3-C2-H20= 56.13 H22-C3-C2-H21=172.56 H23-C3-C2-N1=174.32 H23-C3-C2-H20=296.70 H23-C3-C2-H21= 53.13 C5-N4-C3-C2= 84.22 C5-N4-C3-H22=201.44 C5-N4-C3-H23=321.52 Mo8-N4-C3-C2=328.84 Mo8-N4-C3-H22= 86.06 Mo8-N4-C3-H23=206.14 C11-N4-C3-C2=209.66 C11-N4-C3-H22=326.88 C11-N4-C3-H23= 86.95 C6-C5-N4-C3=212.03 C6-C5-N4-Mo8=328.31 C6-C5-N4-C11= 87.07 H18-C5-N4-C3=329.53 H18-C5-N4-Mo8= 85.81 H18-C5-N4-C11=204.57 H19-C5-N4-C3= 89.37 H19-C5-N4-Mo8=205.64 H19-C5-N4-C11=324.41 N7-C6-C5-N4= 53.41 N7-C6-C5-H18=295.39 N7-C6-C5-H19=176.22 H16-C6-C5-N4=175.75 H16-C6-C5-H18= 57.74 H16-C6-C5-H19=298.57 H17-C6-C5-N4=292.47 H17-C6-C5-H18=174.46 H17-C6-C5-H19= 55.29 Mo8-N7-C6-C5=308.92 Mo8-N7-C6-H16=188.85 Mo8-N7-C6-H17= 69.76 C36-N7-C6-C5=133.60 C36-N7-C6-H16= 13.53 C36-N7-C6-H17=254.44 N4-Mo8-N1-C2= 23.90 N4-Mo8-N1-C25=196.21 N7-Mo8-N1-C2=314.13 N7-Mo8-N1-C25=126.43 N9-Mo8-N1-C2= 86.12 N9-Mo8-N1-C25=258.42 N120-Mo8-N1-C2=201.82 N120-Mo8-N1-C25= 14.12 N1-Mo8-N4-C3= 5.73 N1-Mo8-N4-C5=246.58 N1-Mo8-N4-C11=126.07 N7-Mo8-N4-C3=124.96 N7-Mo8-N4-C5= 5.81 N7-Mo8-N4-C11=245.30 N9-Mo8-N4-C3=237.86 N9-Mo8-N4-C5=118.72 N9-Mo8-N4-C11=358.20 N120-Mo8-N4-C3=278.64 N120-Mo8-N4-C5=159.49 N120-Mo8-N4-C11= 38.98 N1-Mo8-N7-C6= 93.03 N1-Mo8-N7-C36=267.16 N4-Mo8-N7-C6= 24.04 N4-Mo8-N7-C36=198.17 N9-Mo8-N7-C6=315.21 N9-Mo8-N7-C36=129.33 N120-Mo8-N7-C6=204.97 N120-Mo8-N7-C36= 19.09 C10-N9-Mo8-N1=329.48 C10-N9-Mo8-N4= 32.87 C10-N9-Mo8-N7=104.18 C10-N9-Mo8-N120=214.24 C47-N9-Mo8-N1=148.61 C47-N9-Mo8-N4=212.00 C47-N9-Mo8-N7=283.31 C47-N9-Mo8-N120= 33.36 C11-C10-N9-Mo8=300.63 C11-C10-N9-C47=121.37 H12-C10-N9-Mo8=179.46 H12-C10-N9-C47= 0.19 H13-C10-N9-Mo8= 59.95 H13-C10-N9-C47=240.68 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 167 : : # electrons 262 : : 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 -140.8333059 -0.140833E+03 0.116E-04 2.55 0.0 T 2 -140.8333059 0.392163E-09 0.221E-04 2.55 41.2 T 3 -140.8333059 -0.565137E-09 0.287E-05 2.55 317.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7118821 -19.3713 ... ... ... ... 125 2.0000 -0.4155860 -11.3087 126 2.0000 -0.4137231 -11.2580 127 2.0000 -0.4127712 -11.2321 128 2.0000 -0.4125746 -11.2267 129 2.0000 -0.3916765 -10.6581 130 2.0000 -0.3865316 -10.5181 131 2.0000 -0.3764497 -10.2437 (HOMO) 132 -0.2825605 -7.6889 (LUMO) 133 -0.2707861 -7.3685 134 -0.2102597 -5.7215 135 -0.1908632 -5.1937 136 -0.1031899 -2.8079 ... ... ... 261 1.8710797 50.9147 ------------------------------------------------------------- HL-Gap 0.0938892 Eh 2.5549 eV Fermi-level -0.3295051 Eh -8.9663 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.002 sec ( 2.211%) Dispersion ... 0 min, 0.002 sec ( 1.700%) classical contributions ... 0 min, 0.000 sec ( 0.232%) integral evaluation ... 0 min, 0.010 sec ( 9.480%) iterations ... 0 min, 0.027 sec ( 25.983%) molecular gradient ... 0 min, 0.063 sec ( 59.327%) printout ... 0 min, 0.001 sec ( 1.043%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.939902990352 Eh :: :: total w/o Gsasa/hb -138.902472002874 Eh :: :: gradient norm 0.000215498479 Eh/a0 :: :: HOMO-LUMO gap 2.554855175263 eV :: ::.................................................:: :: SCC energy -140.833305927518 Eh :: :: -> isotropic ES 0.124812840309 Eh :: :: -> anisotropic ES 0.026327508807 Eh :: :: -> anisotropic XC 0.082378333085 Eh :: :: -> dispersion -0.148434637144 Eh :: :: -> Gsolv -0.079594768517 Eh :: :: -> Gelec -0.042163781039 Eh :: :: -> Gsasa -0.041954867350 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.884861733579 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00022 estimated CPU time 43.03 min estimated wall time 5.38 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.91 13.65 22.77 24.39 26.43 28.27 eigval : 35.49 38.98 41.79 43.02 50.57 64.04 eigval : 71.50 77.44 86.86 91.36 99.60 107.12 eigval : 124.57 127.57 138.71 149.15 160.68 162.66 eigval : 167.64 177.85 185.91 187.73 189.17 197.03 eigval : 199.55 205.83 210.08 215.51 219.54 221.66 eigval : 225.83 230.50 233.95 242.89 249.03 255.44 eigval : 263.17 268.37 281.25 282.17 294.59 307.21 eigval : 314.35 316.77 322.53 326.95 334.11 344.44 eigval : 352.02 355.88 361.96 373.56 380.05 388.03 eigval : 398.40 408.86 414.09 418.32 421.96 422.53 eigval : 428.18 435.90 437.36 448.22 458.17 460.44 eigval : 466.02 470.65 482.35 488.79 507.63 519.50 eigval : 527.62 535.55 540.02 549.12 555.89 571.14 eigval : 577.49 579.71 593.39 603.12 618.56 703.62 eigval : 717.91 774.89 783.27 793.75 794.96 800.49 eigval : 801.36 808.21 811.50 821.54 822.19 826.76 eigval : 831.79 843.25 873.02 875.36 896.07 902.17 eigval : 908.22 912.77 918.55 921.21 923.02 935.25 eigval : 937.05 939.27 940.34 945.31 947.22 948.70 eigval : 952.69 954.10 956.34 959.55 966.84 967.89 eigval : 971.48 976.13 978.19 979.72 982.58 986.06 eigval : 989.56 994.19 999.28 1000.88 1012.80 1018.14 eigval : 1020.19 1022.85 1036.89 1042.03 1049.06 1053.99 eigval : 1063.71 1072.73 1073.95 1077.34 1087.12 1088.00 eigval : 1089.38 1091.84 1094.73 1095.80 1102.50 1104.40 eigval : 1106.32 1112.10 1113.23 1117.73 1123.88 1127.88 eigval : 1129.10 1136.87 1138.86 1140.08 1144.36 1147.02 eigval : 1153.71 1157.09 1157.47 1158.84 1166.77 1169.22 eigval : 1172.81 1180.48 1185.59 1195.10 1196.80 1197.38 eigval : 1200.31 1204.53 1207.23 1216.70 1217.71 1219.83 eigval : 1225.33 1227.78 1228.78 1232.51 1233.40 1242.34 eigval : 1247.64 1250.55 1251.18 1252.64 1252.97 1254.80 eigval : 1260.71 1261.73 1269.53 1275.02 1275.31 1282.95 eigval : 1286.32 1294.41 1298.13 1302.15 1305.19 1313.84 eigval : 1314.74 1316.95 1318.04 1320.72 1321.25 1331.13 eigval : 1338.79 1338.93 1340.14 1340.27 1343.71 1345.03 eigval : 1345.89 1346.77 1350.83 1351.94 1355.22 1355.69 eigval : 1357.64 1360.00 1360.90 1361.12 1363.22 1364.44 eigval : 1366.45 1368.16 1390.55 1392.81 1393.75 1410.44 eigval : 1410.62 1412.69 1454.93 1456.17 1459.50 1462.29 eigval : 1467.75 1469.54 1471.88 1472.76 1473.55 1477.98 eigval : 1479.24 1480.21 1481.35 1484.97 1485.54 1486.31 eigval : 1487.17 1487.33 1488.53 1489.65 1489.94 1490.99 eigval : 1491.46 1493.33 1494.76 1497.39 1498.57 1499.11 eigval : 1500.87 1501.02 1502.64 1503.14 1503.68 1505.71 eigval : 1505.78 1510.96 1512.98 1513.82 1515.38 2831.51 eigval : 2848.33 2849.59 2878.47 2897.14 2898.77 2901.99 eigval : 2903.55 2911.77 2913.79 2919.93 2935.24 2951.03 eigval : 2951.08 2952.57 2955.29 2957.28 2958.44 2960.71 eigval : 2961.22 2964.10 2965.01 2966.01 2966.82 2967.47 eigval : 2968.57 2968.73 2969.44 2969.63 2970.99 2971.71 eigval : 2973.53 2973.76 2974.53 2975.24 2975.44 2975.85 eigval : 2976.83 2977.00 2978.24 2979.10 2980.65 2980.90 eigval : 2981.67 2981.75 2982.81 2985.93 2986.36 2986.56 eigval : 2987.54 2988.66 2989.18 2990.52 2992.01 2994.41 eigval : 3001.08 3001.42 3003.48 3004.77 3009.14 3012.96 eigval : 3015.07 3018.63 3020.36 3023.79 3029.60 3031.75 eigval : 3032.65 3037.29 3037.40 3039.98 3050.43 3051.38 eigval : 3051.60 3064.62 3393.39 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7118822 -19.3713 ... ... ... ... 119 2.0000 -0.4234236 -11.5219 120 2.0000 -0.4227472 -11.5035 121 2.0000 -0.4197609 -11.4223 122 2.0000 -0.4192116 -11.4073 123 2.0000 -0.4171993 -11.3526 124 2.0000 -0.4169318 -11.3453 125 2.0000 -0.4155860 -11.3087 126 2.0000 -0.4137231 -11.2580 127 2.0000 -0.4127712 -11.2321 128 2.0000 -0.4125745 -11.2267 129 2.0000 -0.3916765 -10.6581 130 2.0000 -0.3865316 -10.5181 131 2.0000 -0.3764497 -10.2437 (HOMO) 132 -0.2825604 -7.6889 (LUMO) 133 -0.2707860 -7.3685 134 -0.2102596 -5.7215 135 -0.1908632 -5.1937 136 -0.1031898 -2.8079 137 -0.0538164 -1.4644 138 -0.0104329 -0.2839 139 -0.0081704 -0.2223 140 -0.0030808 -0.0838 141 0.0114069 0.3104 142 0.0152329 0.4145 ... ... ... 261 1.8710797 50.9147 ------------------------------------------------------------- HL-Gap 0.0938893 Eh 2.5549 eV Fermi-level -0.3295051 Eh -8.9663 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.262 26.783 7.686 2 6 C 3.885 0.009 20.378 6.418 3 6 C 3.784 -0.006 20.711 6.482 4 7 N 3.433 -0.131 23.822 7.249 5 6 C 3.788 -0.008 20.726 6.484 6 6 C 3.914 0.009 20.359 6.413 7 7 N 2.675 -0.256 26.653 7.667 8 42 Mo 4.750 0.652 354.597 38.730 9 7 N 2.680 -0.259 26.723 7.678 10 6 C 3.903 0.011 20.330 6.409 11 6 C 3.778 -0.007 20.734 6.487 12 1 H 0.924 0.064 2.157 2.297 13 1 H 0.923 0.057 2.239 2.340 14 1 H 0.924 0.072 2.068 2.249 15 1 H 0.924 0.056 2.246 2.344 16 1 H 0.924 0.063 2.169 2.303 17 1 H 0.923 0.054 2.271 2.357 18 1 H 0.924 0.074 2.045 2.237 19 1 H 0.923 0.054 2.273 2.358 20 1 H 0.924 0.061 2.192 2.315 21 1 H 0.923 0.054 2.273 2.358 22 1 H 0.924 0.074 2.045 2.236 23 1 H 0.923 0.053 2.281 2.362 24 6 C 3.759 -0.122 22.881 6.819 25 6 C 3.865 0.087 19.098 6.214 26 6 C 3.765 -0.130 23.031 6.840 27 6 C 3.806 -0.072 21.875 6.658 28 6 C 3.803 -0.060 21.649 6.624 29 6 C 3.853 -0.020 20.896 6.502 30 6 C 3.806 -0.057 21.597 6.616 31 6 C 3.803 -0.057 21.593 6.616 32 6 C 3.803 -0.056 21.581 6.614 33 6 C 3.803 -0.055 21.561 6.611 34 6 C 3.807 -0.061 21.675 6.627 35 6 C 3.764 -0.131 23.054 6.844 36 6 C 3.864 0.087 19.103 6.215 37 6 C 3.759 -0.121 22.873 6.818 38 6 C 3.805 -0.073 21.885 6.660 39 6 C 3.801 -0.062 21.700 6.632 40 6 C 3.852 -0.019 20.880 6.499 41 6 C 3.805 -0.062 21.680 6.629 42 6 C 3.803 -0.057 21.591 6.615 43 6 C 3.803 -0.056 21.580 6.614 44 6 C 3.803 -0.056 21.580 6.614 45 6 C 3.805 -0.058 21.622 6.620 46 6 C 3.771 -0.131 23.042 6.841 47 6 C 3.875 0.088 19.077 6.210 48 6 C 3.760 -0.118 22.807 6.808 49 6 C 3.805 -0.073 21.886 6.660 50 6 C 3.803 -0.063 21.709 6.633 51 6 C 3.854 -0.018 20.857 6.495 52 6 C 3.808 -0.062 21.691 6.630 53 6 C 3.805 -0.055 21.566 6.611 54 6 C 3.805 -0.056 21.582 6.614 55 6 C 3.805 -0.056 21.574 6.612 56 6 C 3.809 -0.062 21.680 6.628 57 1 H 0.925 0.053 2.279 2.361 58 1 H 0.925 0.044 2.394 2.420 59 1 H 0.925 0.054 2.273 2.358 60 1 H 0.925 0.065 2.138 2.287 61 1 H 0.925 0.073 2.048 2.238 62 1 H 0.925 0.068 2.108 2.270 63 1 H 0.925 0.042 2.428 2.437 64 1 H 0.924 0.048 2.348 2.396 65 1 H 0.924 0.042 2.427 2.436 66 1 H 0.924 0.043 2.405 2.425 67 1 H 0.924 0.035 2.510 2.478 68 1 H 0.924 0.028 2.609 2.526 69 1 H 0.924 0.030 2.581 2.512 70 1 H 0.924 0.027 2.629 2.535 71 1 H 0.924 0.026 2.644 2.543 72 1 H 0.924 0.029 2.595 2.519 73 1 H 0.924 0.023 2.691 2.565 74 1 H 0.924 0.032 2.556 2.500 75 1 H 0.924 0.024 2.667 2.554 76 1 H 0.924 0.035 2.519 2.482 77 1 H 0.924 0.029 2.604 2.524 78 1 H 0.925 0.069 2.094 2.263 79 1 H 0.925 0.075 2.032 2.229 80 1 H 0.925 0.066 2.134 2.284 81 1 H 0.925 0.055 2.261 2.352 82 1 H 0.925 0.050 2.315 2.380 83 1 H 0.925 0.044 2.395 2.420 84 1 H 0.925 0.050 2.320 2.382 85 1 H 0.924 0.043 2.415 2.430 86 1 H 0.924 0.043 2.408 2.426 87 1 H 0.924 0.046 2.368 2.407 88 1 H 0.924 0.034 2.528 2.487 89 1 H 0.924 0.031 2.573 2.508 90 1 H 0.924 0.037 2.490 2.468 91 1 H 0.924 0.025 2.653 2.547 92 1 H 0.924 0.025 2.659 2.550 93 1 H 0.924 0.023 2.692 2.566 94 1 H 0.924 0.030 2.587 2.515 95 1 H 0.924 0.033 2.547 2.496 96 1 H 0.924 0.026 2.648 2.545 97 1 H 0.924 0.024 2.669 2.555 98 1 H 0.924 0.032 2.563 2.504 99 1 H 0.925 0.066 2.129 2.282 100 1 H 0.925 0.075 2.029 2.227 101 1 H 0.924 0.072 2.059 2.244 102 1 H 0.925 0.044 2.390 2.418 103 1 H 0.925 0.053 2.288 2.365 104 1 H 0.925 0.049 2.336 2.390 105 1 H 0.925 0.050 2.320 2.382 106 1 H 0.924 0.042 2.426 2.436 107 1 H 0.924 0.042 2.422 2.434 108 1 H 0.923 0.050 2.325 2.385 109 1 H 0.924 0.030 2.583 2.513 110 1 H 0.924 0.034 2.536 2.491 111 1 H 0.924 0.032 2.558 2.501 112 1 H 0.924 0.024 2.681 2.560 113 1 H 0.924 0.029 2.602 2.523 114 1 H 0.924 0.022 2.707 2.573 115 1 H 0.924 0.030 2.593 2.518 116 1 H 0.924 0.026 2.649 2.545 117 1 H 0.924 0.032 2.556 2.500 118 1 H 0.924 0.031 2.574 2.509 119 1 H 0.924 0.033 2.539 2.492 120 7 N 1.717 -0.435 32.257 8.400 121 1 H 0.860 0.188 1.168 1.693 Mol. C6AA /au·bohr⁶ : 116780.626446 Mol. C8AA /au·bohr⁸ : 2876935.203562 Mol. α(0) /au : 517.762577 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 3.366 -- 8 Mo 1.136 2 C 0.994 25 C 0.965 2 6 C 3.985 -- 1 N 0.994 3 C 0.988 20 H 0.951 21 H 0.929 3 6 C 3.973 -- 2 C 0.988 4 N 0.977 23 H 0.965 22 H 0.951 4 7 N 3.400 -- 3 C 0.977 5 C 0.976 11 C 0.976 8 Mo 0.306 5 6 C 3.973 -- 6 C 0.988 4 N 0.976 19 H 0.965 18 H 0.949 6 6 C 3.985 -- 7 N 0.994 5 C 0.988 16 H 0.953 17 H 0.932 7 7 N 3.367 -- 8 Mo 1.132 6 C 0.994 36 C 0.967 8 42 Mo 7.233 -- 120 N 2.234 1 N 1.136 7 N 1.132 9 N 1.129 4 N 0.306 9 7 N 3.372 -- 8 Mo 1.129 10 C 0.996 47 C 0.969 10 6 C 3.985 -- 9 N 0.996 11 C 0.984 12 H 0.953 13 H 0.925 11 6 C 3.973 -- 10 C 0.984 4 N 0.976 15 H 0.965 14 H 0.956 12 1 H 0.995 -- 10 C 0.953 13 1 H 0.995 -- 10 C 0.925 14 1 H 0.994 -- 11 C 0.956 15 1 H 0.995 -- 11 C 0.965 16 1 H 0.996 -- 6 C 0.953 17 1 H 0.996 -- 6 C 0.932 18 1 H 0.994 -- 5 C 0.949 19 1 H 0.996 -- 5 C 0.965 20 1 H 0.996 -- 2 C 0.951 21 1 H 0.996 -- 2 C 0.929 22 1 H 0.993 -- 3 C 0.951 23 1 H 0.996 -- 3 C 0.965 24 6 C 3.990 -- 59 H 0.983 58 H 0.981 25 C 0.979 57 H 0.975 25 6 C 3.974 -- 26 C 0.987 24 C 0.979 1 N 0.965 27 C 0.963 26 6 C 3.990 -- 25 C 0.987 60 H 0.979 62 H 0.961 61 H 0.943 27 6 C 3.992 -- 28 C 1.007 64 H 0.973 25 C 0.963 63 H 0.961 28 6 C 3.994 -- 27 C 1.007 29 C 0.994 66 H 0.970 65 H 0.939 29 6 C 3.993 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.968 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.977 68 H 0.972 31 6 C 3.997 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.997 -- 32 C 1.010 34 C 1.004 74 H 0.979 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.976 35 6 C 3.990 -- 36 C 0.987 80 H 0.979 78 H 0.962 79 H 0.942 36 6 C 3.973 -- 35 C 0.987 37 C 0.979 7 N 0.967 38 C 0.961 37 6 C 3.990 -- 81 H 0.983 83 H 0.981 36 C 0.979 82 H 0.975 38 6 C 3.991 -- 39 C 1.008 84 H 0.972 36 C 0.961 85 H 0.961 39 6 C 3.994 -- 38 C 1.008 40 C 0.993 86 H 0.974 87 H 0.937 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.968 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.997 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.997 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.995 97 H 0.980 98 H 0.969 46 6 C 3.990 -- 47 C 0.985 99 H 0.979 100 H 0.953 101 H 0.939 47 6 C 3.974 -- 46 C 0.985 48 C 0.977 9 N 0.969 49 C 0.963 48 6 C 3.991 -- 103 H 0.982 102 H 0.977 47 C 0.977 104 H 0.975 49 6 C 3.990 -- 50 C 1.007 105 H 0.972 106 H 0.968 47 C 0.963 50 6 C 3.993 -- 49 C 1.007 51 C 0.994 107 H 0.972 108 H 0.937 51 6 C 3.994 -- 52 C 0.997 56 C 0.996 50 C 0.994 109 H 0.965 52 6 C 3.996 -- 53 C 1.008 51 C 0.997 110 H 0.976 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 112 H 0.978 113 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.978 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.972 57 1 H 0.996 -- 24 C 0.975 58 1 H 0.998 -- 24 C 0.981 59 1 H 0.997 -- 24 C 0.983 60 1 H 0.995 -- 26 C 0.979 61 1 H 0.994 -- 26 C 0.943 62 1 H 0.995 -- 26 C 0.961 63 1 H 0.998 -- 27 C 0.961 64 1 H 0.997 -- 27 C 0.973 65 1 H 0.997 -- 28 C 0.939 66 1 H 0.998 -- 28 C 0.970 67 1 H 0.997 -- 29 C 0.968 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.977 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.979 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.998 -- 34 C 0.976 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.994 -- 35 C 0.962 79 1 H 0.993 -- 35 C 0.942 80 1 H 0.995 -- 35 C 0.979 81 1 H 0.997 -- 37 C 0.983 82 1 H 0.997 -- 37 C 0.975 83 1 H 0.998 -- 37 C 0.981 84 1 H 0.996 -- 38 C 0.972 85 1 H 0.998 -- 38 C 0.961 86 1 H 0.998 -- 39 C 0.974 87 1 H 0.997 -- 39 C 0.937 88 1 H 0.998 -- 40 C 0.968 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.980 98 1 H 0.999 -- 45 C 0.969 99 1 H 0.995 -- 46 C 0.979 100 1 H 0.993 -- 46 C 0.953 101 1 H 0.994 -- 46 C 0.939 102 1 H 0.998 -- 48 C 0.977 103 1 H 0.996 -- 48 C 0.982 104 1 H 0.997 -- 48 C 0.975 105 1 H 0.997 -- 49 C 0.972 106 1 H 0.998 -- 49 C 0.968 107 1 H 0.998 -- 50 C 0.972 108 1 H 0.996 -- 50 C 0.937 109 1 H 0.999 -- 51 C 0.965 110 1 H 0.999 -- 52 C 0.976 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.972 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.407 -- 8 Mo 2.234 121 H 0.912 121 1 H 0.963 -- 120 N 0.912 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.102 -8.975 6.550 full: -7.054 -9.550 5.894 33.690 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -11.771 95.541 34.926 -71.671 -90.271 -23.156 q+dip: -12.446 101.723 49.318 -64.169 -86.852 -36.872 full: -11.832 101.281 48.605 -63.664 -86.828 -36.773 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 711.0155017 center of mass at/Å : -2.9165011 -4.1572943 3.3092904 moments of inertia/u·Å² : 0.4935328E+04 0.1180668E+05 0.1396604E+05 rotational constants/cm⁻¹ : 0.3415706E-02 0.1427804E-02 0.1207045E-02 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4616555 2 6 C 3 6 C 1.5208370 3 6 C 4 7 N 1.4607933 4 7 N 5 6 C 1.4617189 5 6 C 6 6 C 1.5235704 6 6 C 7 7 N 1.4595750 1 7 N 8 42 Mo 1.9478001 (max) 7 7 N 8 42 Mo 1.9400265 8 42 Mo 9 7 N 1.9317475 9 7 N 10 6 C 1.4572592 4 7 N 11 6 C 1.4658327 10 6 C 11 6 C 1.5254532 10 6 C 12 1 H 1.0912926 10 6 C 13 1 H 1.1010248 11 6 C 14 1 H 1.0934895 11 6 C 15 1 H 1.0969377 6 6 C 16 1 H 1.0920312 6 6 C 17 1 H 1.1026053 5 6 C 18 1 H 1.0935742 5 6 C 19 1 H 1.0982611 2 6 C 20 1 H 1.0915548 2 6 C 21 1 H 1.1009333 3 6 C 22 1 H 1.0940256 3 6 C 23 1 H 1.0985727 1 7 N 25 6 C 1.4762324 25 6 C 26 6 C 1.5310450 27 6 C 28 6 C 1.5283009 28 6 C 29 6 C 1.5342024 29 6 C 30 6 C 1.5284868 30 6 C 31 6 C 1.5343316 31 6 C 32 6 C 1.5342143 32 6 C 33 6 C 1.5248937 29 6 C 34 6 C 1.5383772 33 6 C 34 6 C 1.5344485 7 7 N 36 6 C 1.4726017 35 6 C 36 6 C 1.5309692 38 6 C 39 6 C 1.5285044 39 6 C 40 6 C 1.5370811 40 6 C 41 6 C 1.5292890 41 6 C 42 6 C 1.5343023 42 6 C 43 6 C 1.5350836 43 6 C 44 6 C 1.5246883 40 6 C 45 6 C 1.5377317 44 6 C 45 6 C 1.5338447 9 7 N 47 6 C 1.4674203 46 6 C 47 6 C 1.5322204 49 6 C 50 6 C 1.5295283 50 6 C 51 6 C 1.5333649 51 6 C 52 6 C 1.5306050 52 6 C 53 6 C 1.5271104 53 6 C 54 6 C 1.5254560 54 6 C 55 6 C 1.5252946 51 6 C 56 6 C 1.5308769 55 6 C 56 6 C 1.5259243 24 6 C 57 1 H 1.0889561 24 6 C 58 1 H 1.0864045 24 6 C 59 1 H 1.0864607 26 6 C 60 1 H 1.0872788 26 6 C 61 1 H 1.0886104 26 6 C 62 1 H 1.0879922 27 6 C 63 1 H 1.0900639 27 6 C 64 1 H 1.0910093 28 6 C 65 1 H 1.0978455 28 6 C 66 1 H 1.0907447 29 6 C 67 1 H 1.0947818 30 6 C 68 1 H 1.0909664 30 6 C 69 1 H 1.0926100 31 6 C 70 1 H 1.0922398 31 6 C 71 1 H 1.0920229 32 6 C 72 1 H 1.0919006 32 6 C 73 1 H 1.0916995 33 6 C 74 1 H 1.0921074 33 6 C 75 1 H 1.0916915 34 6 C 76 1 H 1.0919129 34 6 C 77 1 H 1.0916282 35 6 C 78 1 H 1.0881501 35 6 C 79 1 H 1.0889049 35 6 C 80 1 H 1.0871420 37 6 C 81 1 H 1.0864103 37 6 C 82 1 H 1.0884026 37 6 C 83 1 H 1.0866196 38 6 C 84 1 H 1.0901128 38 6 C 85 1 H 1.0902314 39 6 C 86 1 H 1.0909197 39 6 C 87 1 H 1.0978283 40 6 C 88 1 H 1.0960423 41 6 C 89 1 H 1.0914105 41 6 C 90 1 H 1.0905163 42 6 C 91 1 H 1.0920676 42 6 C 92 1 H 1.0920373 43 6 C 93 1 H 1.0916447 43 6 C 94 1 H 1.0921944 44 6 C 95 1 H 1.0917394 44 6 C 96 1 H 1.0921242 45 6 C 97 1 H 1.0929664 45 6 C 98 1 H 1.0909392 46 6 C 99 1 H 1.0873537 46 6 C 100 1 H 1.0845711 (min) 46 6 C 101 1 H 1.0919309 48 6 C 102 1 H 1.0864155 48 6 C 103 1 H 1.0867506 48 6 C 104 1 H 1.0888543 49 6 C 105 1 H 1.0898267 49 6 C 106 1 H 1.0920253 50 6 C 107 1 H 1.0908733 50 6 C 108 1 H 1.0994191 51 6 C 109 1 H 1.0964641 52 6 C 110 1 H 1.0926462 52 6 C 111 1 H 1.0910062 53 6 C 112 1 H 1.0925492 53 6 C 113 1 H 1.0932009 54 6 C 114 1 H 1.0925074 54 6 C 115 1 H 1.0928987 55 6 C 116 1 H 1.0924868 55 6 C 117 1 H 1.0926531 56 6 C 118 1 H 1.0918321 56 6 C 119 1 H 1.0925925 8 42 Mo 120 7 N 1.7185627 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0918732 1.1026053 1.0845711 6 C 6 C 30 1.5303345 1.5383772 1.5208370 6 C 7 N 9 1.4647877 1.4762324 1.4572592 7 N 42 Mo 4 1.8845342 1.9478001 1.7185627 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.91 13.65 22.77 24.39 26.43 28.27 eigval : 35.49 38.98 41.79 43.02 50.57 64.04 eigval : 71.50 77.44 86.86 91.36 99.60 107.12 eigval : 124.57 127.57 138.71 149.15 160.68 162.66 eigval : 167.64 177.85 185.91 187.73 189.17 197.03 eigval : 199.55 205.83 210.08 215.51 219.54 221.66 eigval : 225.83 230.50 233.95 242.89 249.03 255.44 eigval : 263.17 268.37 281.25 282.17 294.59 307.21 eigval : 314.35 316.77 322.53 326.95 334.11 344.44 eigval : 352.02 355.88 361.96 373.56 380.05 388.03 eigval : 398.40 408.86 414.09 418.32 421.96 422.53 eigval : 428.18 435.90 437.36 448.22 458.17 460.44 eigval : 466.02 470.65 482.35 488.79 507.63 519.50 eigval : 527.62 535.55 540.02 549.12 555.89 571.14 eigval : 577.49 579.71 593.39 603.12 618.56 703.62 eigval : 717.91 774.89 783.27 793.75 794.96 800.49 eigval : 801.36 808.21 811.50 821.54 822.19 826.76 eigval : 831.79 843.25 873.02 875.36 896.07 902.17 eigval : 908.22 912.77 918.55 921.21 923.02 935.25 eigval : 937.05 939.27 940.34 945.31 947.22 948.70 eigval : 952.69 954.10 956.34 959.55 966.84 967.89 eigval : 971.48 976.13 978.19 979.72 982.58 986.06 eigval : 989.56 994.19 999.28 1000.88 1012.80 1018.14 eigval : 1020.19 1022.85 1036.89 1042.03 1049.06 1053.99 eigval : 1063.71 1072.73 1073.95 1077.34 1087.12 1088.00 eigval : 1089.38 1091.84 1094.73 1095.80 1102.50 1104.40 eigval : 1106.32 1112.10 1113.23 1117.73 1123.88 1127.88 eigval : 1129.10 1136.87 1138.86 1140.08 1144.36 1147.02 eigval : 1153.71 1157.09 1157.47 1158.84 1166.77 1169.22 eigval : 1172.81 1180.48 1185.59 1195.10 1196.80 1197.38 eigval : 1200.31 1204.53 1207.23 1216.70 1217.71 1219.83 eigval : 1225.33 1227.78 1228.78 1232.51 1233.40 1242.34 eigval : 1247.64 1250.55 1251.18 1252.64 1252.97 1254.80 eigval : 1260.71 1261.73 1269.53 1275.02 1275.31 1282.95 eigval : 1286.32 1294.41 1298.13 1302.15 1305.19 1313.84 eigval : 1314.74 1316.95 1318.04 1320.72 1321.25 1331.13 eigval : 1338.79 1338.93 1340.14 1340.27 1343.71 1345.03 eigval : 1345.89 1346.77 1350.83 1351.94 1355.22 1355.69 eigval : 1357.64 1360.00 1360.90 1361.12 1363.22 1364.44 eigval : 1366.45 1368.16 1390.55 1392.81 1393.75 1410.44 eigval : 1410.62 1412.69 1454.93 1456.17 1459.50 1462.29 eigval : 1467.75 1469.54 1471.88 1472.76 1473.55 1477.98 eigval : 1479.24 1480.21 1481.35 1484.97 1485.54 1486.31 eigval : 1487.17 1487.33 1488.53 1489.65 1489.94 1490.99 eigval : 1491.46 1493.33 1494.76 1497.39 1498.57 1499.11 eigval : 1500.87 1501.02 1502.64 1503.14 1503.68 1505.71 eigval : 1505.78 1510.96 1512.98 1513.82 1515.38 2831.51 eigval : 2848.33 2849.59 2878.47 2897.14 2898.77 2901.99 eigval : 2903.55 2911.77 2913.79 2919.93 2935.24 2951.03 eigval : 2951.08 2952.57 2955.29 2957.28 2958.44 2960.71 eigval : 2961.22 2964.10 2965.01 2966.01 2966.82 2967.47 eigval : 2968.57 2968.73 2969.44 2969.63 2970.99 2971.71 eigval : 2973.53 2973.76 2974.53 2975.24 2975.44 2975.85 eigval : 2976.83 2977.00 2978.24 2979.10 2980.65 2980.90 eigval : 2981.67 2981.75 2982.81 2985.93 2986.36 2986.56 eigval : 2987.54 2988.66 2989.18 2990.52 2992.01 2994.41 eigval : 3001.08 3001.42 3003.48 3004.77 3009.14 3012.96 eigval : 3015.07 3018.63 3020.36 3023.79 3029.60 3031.75 eigval : 3032.65 3037.29 3037.40 3039.98 3050.43 3051.38 eigval : 3051.60 3064.62 3393.39 reduced masses (amu) 1: 13.51 2: 18.39 3: 20.86 4: 12.10 5: 16.35 6: 18.73 7: 12.72 8: 14.57 9: 11.77 10: 11.47 11: 13.72 12: 11.54 13: 9.09 14: 11.73 15: 10.83 16: 15.32 17: 10.16 18: 11.69 19: 10.79 20: 9.49 21: 12.73 22: 9.82 23: 12.89 24: 10.12 25: 11.45 26: 16.66 27: 10.34 28: 10.23 29: 12.49 30: 14.71 31: 13.79 32: 9.72 33: 11.67 34: 9.53 35: 11.62 36: 9.60 37: 8.15 38: 8.70 39: 13.70 40: 13.98 41: 12.89 42: 12.68 43: 11.62 44: 7.06 45: 10.19 46: 14.33 47: 27.24 48: 16.28 49: 9.01 50: 6.59 51: 9.93 52: 20.28 53: 8.32 54: 16.40 55: 10.74 56: 8.32 57: 15.95 58: 7.19 59: 11.13 60: 5.16 61: 7.70 62: 5.04 63: 8.12 64: 11.28 65: 10.88 66: 9.05 67: 9.09 68: 8.91 69: 9.08 70: 8.43 71: 8.95 72: 8.64 73: 9.33 74: 9.18 75: 8.77 76: 9.34 77: 9.64 78: 9.34 79: 9.41 80: 8.70 81: 8.57 82: 9.05 83: 9.52 84: 8.62 85: 9.13 86: 8.27 87: 9.57 88: 11.67 89: 11.10 90: 9.07 91: 8.35 92: 9.24 93: 9.11 94: 7.84 95: 8.53 96: 3.83 97: 3.45 98: 6.87 99: 3.73 100: 3.88 101: 3.61 102: 5.38 103: 4.29 104: 8.92 105: 6.96 106: 6.25 107: 4.55 108: 8.28 109: 6.40 110: 7.45 111: 6.60 112: 6.40 113: 6.05 114: 7.69 115: 7.82 116: 7.68 117: 7.49 118: 6.57 119: 6.76 120: 4.10 121: 6.34 122: 5.99 123: 5.39 124: 6.39 125: 5.85 126: 5.62 127: 6.43 128: 5.89 129: 7.60 130: 6.85 131: 7.42 132: 7.24 133: 7.02 134: 7.11 135: 6.51 136: 6.81 137: 7.12 138: 6.64 139: 6.08 140: 5.69 141: 6.30 142: 6.42 143: 4.38 144: 23.51 145: 5.86 146: 5.44 147: 7.62 148: 7.09 149: 7.95 150: 8.07 151: 7.89 152: 9.05 153: 1.95 154: 9.29 155: 8.86 156: 6.58 157: 4.80 158: 6.58 159: 9.73 160: 9.32 161: 7.08 162: 6.65 163: 7.42 164: 5.82 165: 3.36 166: 2.03 167: 6.65 168: 7.01 169: 6.85 170: 7.55 171: 7.18 172: 6.90 173: 7.79 174: 8.09 175: 8.77 176: 6.87 177: 4.25 178: 8.85 179: 7.69 180: 8.03 181: 6.85 182: 7.30 183: 4.27 184: 5.54 185: 6.15 186: 6.61 187: 4.76 188: 5.54 189: 6.87 190: 5.34 191: 6.55 192: 5.48 193: 4.13 194: 3.97 195: 6.75 196: 4.64 197: 4.11 198: 3.24 199: 5.70 200: 5.58 201: 3.91 202: 5.13 203: 3.02 204: 2.98 205: 4.56 206: 4.31 207: 3.66 208: 3.91 209: 4.62 210: 3.29 211: 3.84 212: 3.25 213: 3.87 214: 3.75 215: 3.42 216: 3.87 217: 3.67 218: 3.45 219: 3.63 220: 3.54 221: 3.58 222: 4.04 223: 4.32 224: 4.25 225: 4.22 226: 4.31 227: 4.37 228: 4.42 229: 4.32 230: 3.72 231: 4.75 232: 4.21 233: 4.90 234: 4.91 235: 4.78 236: 4.80 237: 4.78 238: 5.33 239: 4.76 240: 5.34 241: 5.49 242: 4.73 243: 3.26 244: 3.20 245: 3.18 246: 2.91 247: 2.90 248: 2.91 249: 1.72 250: 1.82 251: 1.89 252: 1.87 253: 1.81 254: 1.74 255: 1.75 256: 1.69 257: 1.69 258: 1.77 259: 1.77 260: 1.73 261: 1.69 262: 1.90 263: 1.77 264: 1.80 265: 1.87 266: 1.85 267: 1.84 268: 1.84 269: 1.96 270: 1.84 271: 1.69 272: 1.86 273: 1.90 274: 1.85 275: 1.88 276: 1.86 277: 1.71 278: 1.66 279: 1.89 280: 1.69 281: 1.90 282: 1.94 283: 1.69 284: 1.81 285: 1.67 286: 1.96 287: 1.93 288: 1.74 289: 1.75 290: 1.75 291: 1.75 292: 1.74 293: 1.74 294: 1.75 295: 1.74 296: 1.74 297: 1.76 298: 1.75 299: 1.75 300: 1.91 301: 1.88 302: 1.90 303: 1.94 304: 1.92 305: 1.94 306: 1.96 307: 1.94 308: 1.92 309: 1.72 310: 1.88 311: 1.78 312: 1.78 313: 1.80 314: 1.86 315: 1.80 316: 1.97 317: 1.71 318: 1.57 319: 1.68 320: 1.71 321: 1.81 322: 1.64 323: 1.77 324: 1.53 325: 1.65 326: 1.67 327: 1.73 328: 1.62 329: 1.64 330: 1.60 331: 1.78 332: 1.65 333: 1.57 334: 1.71 335: 1.57 336: 1.60 337: 1.59 338: 1.56 339: 1.68 340: 1.83 341: 1.55 342: 1.56 343: 1.51 344: 1.63 345: 1.53 346: 1.74 347: 1.74 348: 1.75 349: 1.78 350: 1.80 351: 1.82 352: 1.79 353: 1.81 354: 1.60 355: 1.68 356: 1.88 357: 1.81 358: 1.89 359: 1.45 360: 1.47 361: 1.47 362: 1.67 363: 1.98 IR intensities (km·mol⁻¹) 1: 0.90 2: 1.02 3: 1.47 4: 0.58 5: 0.74 6: 0.90 7: 0.21 8: 0.43 9: 0.11 10: 0.51 11: 0.40 12: 0.02 13: 0.08 14: 0.50 15: 0.33 16: 0.71 17: 0.33 18: 0.00 19: 0.26 20: 0.37 21: 0.79 22: 0.68 23: 1.79 24: 0.74 25: 0.35 26: 0.27 27: 0.02 28: 0.16 29: 1.12 30: 0.76 31: 0.77 32: 0.67 33: 2.30 34: 0.17 35: 1.09 36: 1.40 37: 2.40 38: 0.38 39: 3.76 40: 0.85 41: 3.34 42: 0.21 43: 1.54 44: 0.05 45: 2.69 46: 1.20 47: 5.31 48: 6.40 49: 1.58 50: 1.20 51: 3.46 52: 14.98 53: 2.79 54: 16.06 55: 8.09 56: 1.01 57: 19.43 58: 1.43 59: 17.79 60: 3.38 61: 0.34 62: 0.63 63: 4.54 64: 27.61 65: 12.97 66: 0.09 67: 1.54 68: 1.83 69: 9.03 70: 2.51 71: 2.68 72: 3.99 73: 3.97 74: 1.26 75: 1.67 76: 8.28 77: 0.65 78: 0.88 79: 1.36 80: 0.09 81: 4.56 82: 0.65 83: 0.10 84: 2.07 85: 1.80 86: 6.23 87: 4.63 88: 34.17 89: 30.98 90: 2.78 91: 5.95 92: 4.72 93: 6.85 94: 1.25 95: 3.58 96: 92.05 97: 75.40 98: 10.08 99: 7.11 100: 6.77 101: 2.27 102: 1.44 103: 25.13 104: 35.34 105: 32.16 106: 6.37 107: 0.14 108: 2.75 109: 2.80 110: 5.81 111: 15.36 112: 9.85 113: 3.53 114: 0.31 115: 1.74 116: 7.51 117: 2.59 118: 1.24 119: 3.11 120: 7.78 121: 0.50 122: 0.41 123: 0.85 124: 1.23 125: 7.14 126: 9.78 127: 0.22 128: 0.67 129: 1.56 130: 11.20 131: 1.71 132: 0.87 133: 4.54 134: 2.46 135: 8.43 136: 12.81 137: 9.97 138: 7.52 139: 20.92 140: 7.26 141: 15.03 142: 21.68 143: 1.26 144: 57.92 145: 10.89 146: 5.17 147: 0.57 148: 2.79 149: 4.36 150: 8.38 151: 8.03 152: 5.84 153: 0.12 154: 15.40 155: 1.38 156: 15.34 157: 7.96 158: 2.48 159: 55.16 160: 7.68 161: 13.04 162: 3.65 163: 4.18 164: 5.47 165: 0.90 166: 1.28 167: 6.61 168: 14.07 169: 5.02 170: 10.74 171: 3.94 172: 8.78 173: 0.16 174: 2.60 175: 4.00 176: 36.70 177: 11.56 178: 4.85 179: 29.20 180: 34.86 181: 6.79 182: 5.84 183: 8.48 184: 4.97 185: 37.55 186: 77.04 187: 12.69 188: 16.35 189: 8.58 190: 20.50 191: 41.08 192: 4.84 193: 19.79 194: 1.65 195: 8.98 196: 1.71 197: 49.10 198: 0.87 199: 23.19 200: 18.71 201: 2.31 202: 13.82 203: 3.53 204: 3.05 205: 15.80 206: 8.45 207: 1.82 208: 5.24 209: 11.01 210: 14.07 211: 9.48 212: 10.72 213: 9.23 214: 1.47 215: 1.39 216: 10.16 217: 2.41 218: 5.08 219: 0.93 220: 4.87 221: 1.63 222: 9.02 223: 7.65 224: 9.39 225: 9.16 226: 9.00 227: 6.20 228: 7.48 229: 8.35 230: 1.32 231: 1.04 232: 4.63 233: 5.47 234: 0.94 235: 1.97 236: 2.82 237: 1.95 238: 0.46 239: 1.29 240: 0.72 241: 2.06 242: 2.47 243: 6.58 244: 2.43 245: 7.15 246: 1.39 247: 6.20 248: 8.92 249: 2.42 250: 4.54 251: 1.13 252: 1.18 253: 1.42 254: 4.23 255: 4.04 256: 1.12 257: 1.01 258: 2.86 259: 1.23 260: 1.60 261: 2.23 262: 2.02 263: 0.91 264: 1.28 265: 0.05 266: 1.21 267: 0.05 268: 3.44 269: 1.22 270: 0.31 271: 3.39 272: 0.17 273: 0.85 274: 3.76 275: 2.25 276: 3.30 277: 7.06 278: 9.24 279: 0.50 280: 0.74 281: 0.42 282: 0.88 283: 2.64 284: 2.46 285: 5.30 286: 0.60 287: 2.33 288: 34.32 289: 15.87 290: 36.97 291:114.92 292: 73.22 293: 37.62 294: 75.57 295: 97.44 296: 65.61 297: 81.22 298: 40.77 299: 40.57 300: 20.17 301: 33.53 302: 21.26 303: 4.21 304: 34.68 305: 8.54 306: 17.06 307: 35.59 308: 10.59 309: 12.68 310: 24.84 311: 10.84 312: 49.16 313: 47.11 314: 46.64 315: 7.07 316: 40.25 317: 17.00 318: 87.38 319: 4.60 320: 45.45 321: 89.61 322: 36.60 323: 52.98 324:115.31 325:115.31 326:172.81 327: 17.96 328: 53.87 329: 50.59 330:124.67 331: 15.04 332: 67.80 333:169.23 334:255.62 335:115.81 336: 73.33 337: 67.46 338:158.43 339:118.43 340:167.31 341: 95.27 342: 86.13 343:103.97 344: 49.67 345: 68.38 346: 69.82 347: 50.41 348: 45.62 349: 5.19 350: 6.85 351: 52.10 352: 70.69 353: 10.67 354: 16.26 355: 13.57 356: 45.11 357: 71.97 358: 57.12 359: 66.38 360: 69.73 361: 27.91 362: 15.61 363: 21.62 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: 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0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 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 357 : : # 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 9.91 -2.39399 ( 0.15%) -1.53603 ( 99.85%) -1.53736 2 13.65 -2.20440 ( 0.55%) -1.44123 ( 99.45%) -1.44544 3 22.77 -1.90123 ( 4.12%) -1.28956 ( 95.88%) -1.31478 4 24.39 -1.86043 ( 5.36%) -1.26914 ( 94.64%) -1.30085 5 26.43 -1.81310 ( 7.24%) -1.24545 ( 92.76%) -1.28653 6 28.27 -1.77314 ( 9.27%) -1.22544 ( 90.73%) -1.27623 7 35.49 -1.63862 ( 20.25%) -1.15805 ( 79.75%) -1.25537 8 38.98 -1.58329 ( 26.97%) -1.13031 ( 73.03%) -1.25248 9 41.79 -1.54213 ( 32.80%) -1.10967 ( 67.20%) -1.25150 10 43.02 -1.52507 ( 35.39%) -1.10111 ( 64.61%) -1.25116 11 50.57 -1.42964 ( 51.13%) -1.05319 ( 48.87%) -1.24567 12 64.04 -1.29063 ( 72.90%) -0.98325 ( 27.10%) -1.20734 13 71.50 -1.22584 ( 80.71%) -0.95056 ( 19.29%) -1.17273 14 77.44 -1.17913 ( 85.19%) -0.92696 ( 14.81%) -1.14179 15 86.86 -1.11194 ( 90.11%) -0.89292 ( 9.89%) -1.09028 16 91.36 -1.08250 ( 91.77%) -0.87798 ( 8.23%) -1.06566 17 99.60 -1.03224 ( 94.03%) -0.85240 ( 5.97%) -1.02150 18 107.12 -0.98998 ( 95.47%) -0.83083 ( 4.53%) -0.98277 19 124.57 -0.90284 ( 97.47%) -0.78611 ( 2.53%) -0.89989 20 127.57 -0.88918 ( 97.69%) -0.77907 ( 2.31%) -0.88664 21 138.71 -0.84127 ( 98.34%) -0.75428 ( 1.66%) -0.83982 22 149.15 -0.79993 ( 98.75%) -0.73277 ( 1.25%) -0.79909 23 160.68 -0.75781 ( 99.07%) -0.71071 ( 0.93%) -0.75737 24 162.66 -0.75093 ( 99.12%) -0.70709 ( 0.88%) -0.75054 25 167.64 -0.73399 ( 99.21%) -0.69816 ( 0.79%) -0.73371 26 177.85 -0.70091 ( 99.38%) -0.68064 ( 0.62%) -0.70078 27 185.91 -0.67626 ( 99.48%) -0.66751 ( 0.52%) -0.67622 28 187.73 -0.67089 ( 99.50%) -0.66463 ( 0.50%) -0.67086 29 189.17 -0.66665 ( 99.51%) -0.66236 ( 0.49%) -0.66663 30 197.03 -0.64421 ( 99.59%) -0.65031 ( 0.41%) -0.64423 31 199.55 -0.63722 ( 99.61%) -0.64654 ( 0.39%) -0.63726 32 205.83 -0.62026 ( 99.65%) -0.63736 ( 0.35%) -0.62032 33 210.08 -0.60910 ( 99.68%) -0.63130 ( 0.32%) -0.60917 34 215.51 -0.59526 ( 99.71%) -0.62374 ( 0.29%) -0.59534 35 219.54 -0.58522 ( 99.73%) -0.61825 ( 0.27%) -0.58531 36 221.66 -0.58004 ( 99.74%) -0.61540 ( 0.26%) -0.58013 37 225.83 -0.57001 ( 99.76%) -0.60988 ( 0.24%) -0.57011 38 230.50 -0.55904 ( 99.78%) -0.60382 ( 0.22%) -0.55914 39 233.95 -0.55111 ( 99.79%) -0.59942 ( 0.21%) -0.55121 40 242.89 -0.53119 ( 99.82%) -0.58832 ( 0.18%) -0.53129 41 249.03 -0.51802 ( 99.84%) -0.58092 ( 0.16%) -0.51813 42 255.44 -0.50469 ( 99.85%) -0.57339 ( 0.15%) -0.50479 43 263.17 -0.48915 ( 99.87%) -0.56455 ( 0.13%) -0.48925 44 268.37 -0.47904 ( 99.88%) -0.55876 ( 0.12%) -0.47914 45 281.25 -0.45498 ( 99.90%) -0.54487 ( 0.10%) -0.45507 46 282.17 -0.45333 ( 99.90%) -0.54390 ( 0.10%) -0.45342 47 294.59 -0.43155 ( 99.92%) -0.53114 ( 0.08%) -0.43164 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.183E+23 29555.354 183.734 182.601 ROT 0.689E+08 888.752 2.981 38.848 INT 0.126E+31 30444.107 186.715 221.449 TR 0.183E+29 1481.254 4.968 45.544 TOT 31925.3605 191.6832 266.9928 1117.0977 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.508763E-01 0.115017E+01 0.126857E+00 0.102331E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.916593311980 Eh :: ::.................................................:: :: total energy -138.939902990278 Eh :: :: zero point energy 1.099290253406 Eh :: :: G(RRHO) w/o ZPVE -0.075980575109 Eh :: :: G(RRHO) contrib. 1.023309678298 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.939902990278 Eh | | TOTAL ENTHALPY -137.789736436420 Eh | | TOTAL FREE ENERGY -137.916593311980 Eh | | GRADIENT NORM 0.000215470814 Eh/α | | HOMO-LUMO GAP 2.554857632612 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:26.142 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.215 sec * cpu-time: 0 d, 0 h, 6 min, 1.207 sec * ratio c/w: 7.816 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.112 sec * cpu-time: 0 d, 0 h, 0 min, 0.876 sec * ratio c/w: 7.814 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.288 sec * cpu-time: 0 d, 0 h, 0 min, 42.099 sec * ratio c/w: 7.961 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 40.582 sec * cpu-time: 0 d, 0 h, 5 min, 16.549 sec * ratio c/w: 7.800 speedup