----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.468 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node067 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 231 : : # atomic orbitals 227 : : # shells 121 : : # electrons 232 : : 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 -129.7596583 -0.129760E+03 0.620E+00 0.58 0.0 T 2 -129.3284685 0.431190E+00 0.723E+00 0.38 1.0 T 3 -130.7033473 -0.137488E+01 0.297E+00 0.40 1.0 T 4 -130.6529485 0.503988E-01 0.240E+00 0.64 1.0 T 5 -130.3204135 0.332535E+00 0.287E+00 0.24 1.0 T 6 -130.8838623 -0.563449E+00 0.197E+00 0.51 1.0 T 7 -130.9673639 -0.835016E-01 0.880E-01 0.35 1.0 T 8 -130.9961585 -0.287946E-01 0.602E-01 0.38 1.0 T 9 -131.0173726 -0.212141E-01 0.254E-01 0.35 1.0 T 10 -131.0178339 -0.461274E-03 0.186E-01 0.34 1.0 T 11 -131.0176196 0.214302E-03 0.125E-01 0.33 1.0 T 12 -131.0182733 -0.653711E-03 0.815E-02 0.32 1.0 T 13 -131.0184575 -0.184232E-03 0.417E-02 0.32 1.0 T 14 -131.0184710 -0.135126E-04 0.305E-02 0.32 1.0 T 15 -131.0184903 -0.192904E-04 0.289E-02 0.32 1.0 T 16 -131.0184951 -0.479376E-05 0.172E-02 0.32 1.0 T 17 -131.0184958 -0.666656E-06 0.169E-02 0.33 1.0 T 18 -131.0185018 -0.605360E-05 0.116E-02 0.32 1.0 T 19 -131.0185072 -0.531798E-05 0.540E-03 0.33 2.2 T 20 -131.0185088 -0.169329E-05 0.306E-03 0.33 3.9 T 21 -131.0185090 -0.114920E-06 0.239E-03 0.33 4.9 T 22 -131.0185092 -0.217090E-06 0.184E-03 0.33 6.4 T 23 -131.0185093 -0.930852E-07 0.859E-04 0.33 13.7 T 24 -131.0185093 -0.191341E-07 0.546E-04 0.33 21.6 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0776996 -29.3257 ... ... ... ... 110 2.0000 -0.4201564 -11.4330 111 2.0000 -0.4084209 -11.1137 112 2.0000 -0.4005204 -10.8987 113 2.0000 -0.3879079 -10.5555 114 2.0000 -0.3822431 -10.4014 115 2.0000 -0.3784759 -10.2989 116 1.9962 -0.3612085 -9.8290 (HOMO) 117 0.0036 -0.3492552 -9.5037 (LUMO) 118 0.0001 -0.3460424 -9.4163 119 -0.3101816 -8.4405 120 -0.2783524 -7.5744 121 -0.2670423 -7.2666 ... ... ... 227 1.6051067 43.6772 ------------------------------------------------------------- HL-Gap 0.0119533 Eh 0.3253 eV Fermi-level -0.3552478 Eh -9.6668 eV SCC (total) 0 d, 0 h, 0 min, 0.177 sec SCC setup ... 0 min, 0.001 sec ( 0.782%) Dispersion ... 0 min, 0.001 sec ( 0.601%) classical contributions ... 0 min, 0.000 sec ( 0.083%) integral evaluation ... 0 min, 0.010 sec ( 5.677%) iterations ... 0 min, 0.145 sec ( 81.870%) molecular gradient ... 0 min, 0.019 sec ( 10.530%) printout ... 0 min, 0.001 sec ( 0.444%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.508806781518 Eh :: :: total w/o Gsasa/hb -129.473149991606 Eh :: :: gradient norm 0.104159058664 Eh/a0 :: :: HOMO-LUMO gap 0.325264624611 eV :: ::.................................................:: :: SCC energy -131.018509292547 Eh :: :: -> isotropic ES 0.212643667860 Eh :: :: -> anisotropic ES -0.015537049961 Eh :: :: -> anisotropic XC 0.057148827805 Eh :: :: -> dispersion -0.134679669591 Eh :: :: -> Gsolv -0.083238309713 Eh :: :: -> Gelec -0.047581519801 Eh :: :: -> Gsasa -0.040180669784 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.502207445556 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 216 : : ANC micro-cycles 20 : : degrees of freedom 210 : :.................................................: : 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 1.0206451498983578E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010403 0.010467 0.010649 0.010785 0.010905 0.011752 0.012045 0.012167 0.012409 0.012482 0.012661 Highest eigenvalues 2.038955 2.074806 2.076292 2.214501 2.223953 2.247667 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -131.0185093 -0.131019E+03 0.420E-04 0.33 0.0 T 2 -131.0185093 0.444076E-07 0.984E-04 0.33 12.0 T 3 -131.0185093 -0.432320E-07 0.395E-04 0.33 29.8 T SCC iter. ... 0 min, 0.019 sec gradient ... 0 min, 0.019 sec * total energy : -129.5088068 Eh change -0.4344798E-08 Eh gradient norm : 0.1041628 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3930110 α lambda -0.2235152E-01 maximum displ.: 0.1335071 α in ANC's #47, #19, #25, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -131.0961766 -0.131096E+03 0.368E-01 0.35 0.0 T 2 -131.0185882 0.775884E-01 0.102E+00 0.46 1.0 T 3 -131.1038302 -0.852420E-01 0.274E-01 0.37 1.0 T 4 -131.1051004 -0.127024E-02 0.995E-02 0.35 1.0 T 5 -131.1046720 0.428428E-03 0.961E-02 0.35 1.0 T 6 -131.1052611 -0.589110E-03 0.505E-02 0.35 1.0 T 7 -131.1052731 -0.120136E-04 0.325E-02 0.35 1.0 T 8 -131.1053165 -0.434542E-04 0.142E-02 0.35 1.0 T 9 -131.1053206 -0.406848E-05 0.109E-02 0.35 1.1 T 10 -131.1053182 0.242604E-05 0.108E-02 0.35 1.1 T 11 -131.1053222 -0.404521E-05 0.786E-03 0.35 1.5 T 12 -131.1053257 -0.347734E-05 0.374E-03 0.35 3.2 T 13 -131.1053260 -0.237102E-06 0.241E-03 0.35 4.9 T 14 -131.1053260 -0.242468E-07 0.147E-03 0.35 8.0 T 15 -131.1053261 -0.134377E-06 0.747E-04 0.35 15.8 T 16 -131.1053261 -0.111195E-07 0.551E-04 0.35 21.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.019 sec * total energy : -129.5249651 Eh change -0.1615835E-01 Eh gradient norm : 0.0554012 Eh/α predicted -0.1290847E-01 ( -20.11%) displ. norm : 0.4606062 α lambda -0.1089135E-01 maximum displ.: 0.1468493 α in ANC's #19, #25, #47, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -131.1469011 -0.131147E+03 0.487E-01 0.38 0.0 T 2 -131.0309759 0.115925E+00 0.142E+00 0.48 1.0 T 3 -131.1584180 -0.127442E+00 0.334E-01 0.39 1.0 T 4 -131.1609821 -0.256413E-02 0.112E-01 0.38 1.0 T 5 -131.1608404 0.141650E-03 0.103E-01 0.38 1.0 T 6 -131.1613191 -0.478639E-03 0.584E-02 0.38 1.0 T 7 -131.1612596 0.594744E-04 0.396E-02 0.38 1.0 T 8 -131.1613782 -0.118619E-03 0.150E-02 0.38 1.0 T 9 -131.1613825 -0.422990E-05 0.115E-02 0.38 1.0 T 10 -131.1613780 0.447841E-05 0.123E-02 0.38 1.0 T 11 -131.1613831 -0.508219E-05 0.930E-03 0.38 1.3 T 12 -131.1613866 -0.352760E-05 0.554E-03 0.38 2.1 T 13 -131.1613882 -0.160126E-05 0.237E-03 0.38 5.0 T 14 -131.1613883 -0.114582E-06 0.144E-03 0.38 8.2 T 15 -131.1613884 -0.106516E-06 0.871E-04 0.38 13.5 T 16 -131.1613884 -0.142720E-08 0.623E-04 0.38 18.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.019 sec * total energy : -129.5314007 Eh change -0.6435524E-02 Eh gradient norm : 0.0203712 Eh/α predicted -0.6601022E-02 ( 2.57%) displ. norm : 0.3641872 α lambda -0.2623921E-02 maximum displ.: 0.1814115 α in ANC's #19, #7, #25, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -131.1627407 -0.131163E+03 0.220E-01 0.39 0.0 T 2 -131.1334381 0.293026E-01 0.661E-01 0.38 1.0 T 3 -131.1651104 -0.316723E-01 0.170E-01 0.39 1.0 T 4 -131.1653380 -0.227678E-03 0.475E-02 0.38 1.0 T 5 -131.1653391 -0.108363E-05 0.449E-02 0.38 1.0 T 6 -131.1653455 -0.634491E-05 0.141E-02 0.38 1.0 T 7 -131.1653468 -0.136477E-05 0.895E-03 0.38 1.3 T 8 -131.1653497 -0.283578E-05 0.509E-03 0.38 2.3 T 9 -131.1653497 -0.539352E-07 0.443E-03 0.38 2.7 T 10 -131.1653503 -0.561281E-06 0.321E-03 0.38 3.7 T 11 -131.1653504 -0.112334E-06 0.256E-03 0.38 4.6 T 12 -131.1653503 0.730786E-07 0.247E-03 0.38 4.8 T 13 -131.1653507 -0.353106E-06 0.122E-03 0.38 9.7 T 14 -131.1653507 -0.651878E-07 0.448E-04 0.38 26.3 T 15 -131.1653508 -0.409133E-08 0.363E-04 0.38 32.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.019 sec * total energy : -129.5333302 Eh change -0.1929555E-02 Eh gradient norm : 0.0158541 Eh/α predicted -0.1485971E-02 ( -22.99%) displ. norm : 0.4939391 α lambda -0.2223427E-02 maximum displ.: 0.2447377 α in ANC's #19, #7, #21, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -131.1602544 -0.131160E+03 0.203E-01 0.39 0.0 T 2 -131.1382776 0.219769E-01 0.602E-01 0.36 1.0 T 3 -131.1620641 -0.237866E-01 0.125E-01 0.39 1.0 T 4 -131.1622204 -0.156320E-03 0.635E-02 0.39 1.0 T 5 -131.1622867 -0.662566E-04 0.480E-02 0.39 1.0 T 6 -131.1623093 -0.225839E-04 0.111E-02 0.39 1.1 T 7 -131.1623076 0.171095E-05 0.856E-03 0.39 1.4 T 8 -131.1623118 -0.418727E-05 0.592E-03 0.39 2.0 T 9 -131.1623134 -0.162422E-05 0.369E-03 0.39 3.2 T 10 -131.1623135 -0.162999E-06 0.241E-03 0.39 4.9 T 11 -131.1623136 -0.971685E-07 0.179E-03 0.39 6.6 T 12 -131.1623136 0.616176E-07 0.169E-03 0.39 7.0 T 13 -131.1623137 -0.114594E-06 0.111E-03 0.39 10.6 T 14 -131.1623138 -0.614432E-07 0.430E-04 0.39 27.4 T 15 -131.1623138 -0.359421E-09 0.368E-04 0.39 32.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.019 sec * total energy : -129.5348448 Eh change -0.1514596E-02 Eh gradient norm : 0.0117449 Eh/α predicted -0.1382947E-02 ( -8.69%) displ. norm : 0.4069575 α lambda -0.1094053E-02 maximum displ.: 0.2042898 α in ANC's #7, #19, #2, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -131.1606574 -0.131161E+03 0.126E-01 0.38 0.0 T 2 -131.1522006 0.845673E-02 0.365E-01 0.36 1.0 T 3 -131.1613761 -0.917545E-02 0.820E-02 0.38 1.0 T 4 -131.1614298 -0.537125E-04 0.419E-02 0.38 1.0 T 5 -131.1614535 -0.236680E-04 0.355E-02 0.38 1.0 T 6 -131.1614709 -0.174716E-04 0.131E-02 0.38 1.0 T 7 -131.1614725 -0.156222E-05 0.729E-03 0.38 1.6 T 8 -131.1614745 -0.195082E-05 0.338E-03 0.38 3.5 T 9 -131.1614749 -0.396939E-06 0.195E-03 0.38 6.0 T 10 -131.1614750 -0.120195E-06 0.134E-03 0.38 8.8 T 11 -131.1614750 -0.402020E-07 0.932E-04 0.38 12.6 T 12 -131.1614750 -0.124253E-07 0.709E-04 0.38 16.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.019 sec * total energy : -129.5356390 Eh change -0.7942223E-03 Eh gradient norm : 0.0081679 Eh/α predicted -0.6376415E-03 ( -19.71%) displ. norm : 0.4394607 α lambda -0.8813080E-03 maximum displ.: 0.2383410 α in ANC's #7, #2, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -131.1611215 -0.131161E+03 0.100E-01 0.38 0.0 T 2 -131.1559290 0.519244E-02 0.280E-01 0.35 1.0 T 3 -131.1615659 -0.563690E-02 0.538E-02 0.38 1.0 T 4 -131.1614040 0.161934E-03 0.524E-02 0.38 1.0 T 5 -131.1615755 -0.171523E-03 0.204E-02 0.38 1.0 T 6 -131.1615915 -0.159516E-04 0.775E-03 0.38 1.5 T 7 -131.1615918 -0.315505E-06 0.339E-03 0.38 3.5 T 8 -131.1615919 -0.102408E-06 0.282E-03 0.38 4.2 T 9 -131.1615920 -0.707910E-07 0.179E-03 0.38 6.6 T 10 -131.1615920 -0.450144E-07 0.152E-03 0.38 7.8 T 11 -131.1615921 -0.516185E-07 0.101E-03 0.38 11.7 T 12 -131.1615921 -0.241503E-07 0.635E-04 0.38 18.5 T 13 -131.1615921 0.899249E-08 0.599E-04 0.38 19.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5362786 Eh change -0.6395145E-03 Eh gradient norm : 0.0080908 Eh/α predicted -0.5257563E-03 ( -17.79%) displ. norm : 0.4502695 α lambda -0.7456095E-03 maximum displ.: 0.2198524 α in ANC's #7, #2, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -131.1635926 -0.131164E+03 0.915E-02 0.38 0.0 T 2 -131.1613202 0.227241E-02 0.203E-01 0.36 1.0 T 3 -131.1637614 -0.244124E-02 0.622E-02 0.38 1.0 T 4 -131.1637847 -0.232540E-04 0.493E-02 0.38 1.0 T 5 -131.1638174 -0.327511E-04 0.187E-02 0.38 1.0 T 6 -131.1638223 -0.483469E-05 0.149E-02 0.38 1.0 T 7 -131.1638312 -0.890972E-05 0.415E-03 0.38 2.8 T 8 -131.1638316 -0.447664E-06 0.288E-03 0.38 4.1 T 9 -131.1638319 -0.281410E-06 0.189E-03 0.38 6.2 T 10 -131.1638320 -0.588187E-07 0.140E-03 0.38 8.4 T 11 -131.1638320 -0.114430E-07 0.107E-03 0.38 11.0 T 12 -131.1638320 -0.991872E-08 0.866E-04 0.38 13.6 T 13 -131.1638320 -0.278294E-07 0.510E-04 0.38 23.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5368166 Eh change -0.5380158E-03 Eh gradient norm : 0.0123808 Eh/α predicted -0.4483890E-03 ( -16.66%) displ. norm : 0.4910618 α lambda -0.6942436E-03 maximum displ.: 0.2250764 α in ANC's #7, #2, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -131.1641414 -0.131164E+03 0.102E-01 0.39 0.0 T 2 -131.1611350 0.300643E-02 0.220E-01 0.36 1.0 T 3 -131.1643501 -0.321514E-02 0.757E-02 0.38 1.0 T 4 -131.1643753 -0.252249E-04 0.550E-02 0.38 1.0 T 5 -131.1644255 -0.501517E-04 0.190E-02 0.38 1.0 T 6 -131.1644356 -0.101123E-04 0.768E-03 0.38 1.5 T 7 -131.1644369 -0.132470E-05 0.448E-03 0.38 2.6 T 8 -131.1644375 -0.571273E-06 0.277E-03 0.38 4.3 T 9 -131.1644377 -0.147277E-06 0.173E-03 0.38 6.8 T 10 -131.1644377 -0.240049E-07 0.136E-03 0.38 8.7 T 11 -131.1644377 -0.267625E-07 0.107E-03 0.38 11.0 T 12 -131.1644377 -0.364053E-07 0.699E-04 0.38 16.9 T 13 -131.1644377 -0.462418E-08 0.467E-04 0.38 25.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5373609 Eh change -0.5443148E-03 Eh gradient norm : 0.0077543 Eh/α predicted -0.4308288E-03 ( -20.85%) displ. norm : 0.5305232 α lambda -0.6857833E-03 maximum displ.: 0.2394253 α in ANC's #2, #7, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -131.1655156 -0.131166E+03 0.114E-01 0.39 0.0 T 2 -131.1626420 0.287363E-02 0.236E-01 0.36 1.0 T 3 -131.1657228 -0.308079E-02 0.760E-02 0.39 1.0 T 4 -131.1657428 -0.200257E-04 0.644E-02 0.39 1.0 T 5 -131.1658063 -0.634762E-04 0.199E-02 0.38 1.0 T 6 -131.1658139 -0.763516E-05 0.662E-03 0.38 1.8 T 7 -131.1658150 -0.106664E-05 0.417E-03 0.39 2.8 T 8 -131.1658153 -0.327645E-06 0.324E-03 0.38 3.6 T 9 -131.1658155 -0.219641E-06 0.235E-03 0.39 5.0 T 10 -131.1658156 -0.802485E-07 0.163E-03 0.38 7.2 T 11 -131.1658156 0.138772E-08 0.142E-03 0.39 8.3 T 12 -131.1658157 -0.119783E-06 0.929E-04 0.39 12.7 T 13 -131.1658157 -0.263567E-07 0.446E-04 0.38 26.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5379078 Eh change -0.5469622E-03 Eh gradient norm : 0.0069708 Eh/α predicted -0.4394044E-03 ( -19.66%) displ. norm : 0.5240102 α lambda -0.6017277E-03 maximum displ.: 0.2553858 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -131.1656523 -0.131166E+03 0.115E-01 0.39 0.0 T 2 -131.1625186 0.313363E-02 0.248E-01 0.36 1.0 T 3 -131.1659299 -0.341123E-02 0.701E-02 0.40 1.0 T 4 -131.1657935 0.136337E-03 0.635E-02 0.39 1.0 T 5 -131.1659756 -0.182107E-03 0.184E-02 0.39 1.0 T 6 -131.1659810 -0.535135E-05 0.912E-03 0.39 1.3 T 7 -131.1659827 -0.175120E-05 0.479E-03 0.39 2.5 T 8 -131.1659832 -0.488908E-06 0.326E-03 0.39 3.6 T 9 -131.1659833 -0.124693E-06 0.235E-03 0.39 5.0 T 10 -131.1659835 -0.143857E-06 0.164E-03 0.39 7.2 T 11 -131.1659835 -0.320385E-07 0.127E-03 0.39 9.3 T 12 -131.1659836 -0.440170E-07 0.756E-04 0.39 15.6 T 13 -131.1659836 -0.529076E-08 0.584E-04 0.39 20.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5383751 Eh change -0.4672857E-03 Eh gradient norm : 0.0079141 Eh/α predicted -0.3834779E-03 ( -17.94%) displ. norm : 0.4586215 α lambda -0.4527245E-03 maximum displ.: 0.2414125 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -131.1658224 -0.131166E+03 0.105E-01 0.40 0.0 T 2 -131.1634026 0.241982E-02 0.238E-01 0.37 1.0 T 3 -131.1660617 -0.265910E-02 0.524E-02 0.40 1.0 T 4 -131.1659671 0.946166E-04 0.449E-02 0.39 1.0 T 5 -131.1660844 -0.117307E-03 0.151E-02 0.40 1.0 T 6 -131.1660878 -0.336044E-05 0.100E-02 0.40 1.2 T 7 -131.1660918 -0.404139E-05 0.364E-03 0.40 3.2 T 8 -131.1660920 -0.195165E-06 0.242E-03 0.40 4.9 T 9 -131.1660920 -0.173482E-07 0.186E-03 0.40 6.3 T 10 -131.1660921 -0.109389E-06 0.137E-03 0.40 8.6 T 11 -131.1660922 -0.239698E-07 0.106E-03 0.40 11.1 T 12 -131.1660922 -0.239853E-07 0.678E-04 0.40 17.4 T 13 -131.1660922 -0.131457E-07 0.466E-04 0.40 25.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5387347 Eh change -0.3595443E-03 Eh gradient norm : 0.0083733 Eh/α predicted -0.2739766E-03 ( -23.80%) displ. norm : 0.4232033 α lambda -0.4007343E-03 maximum displ.: 0.2417633 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -131.1665143 -0.131167E+03 0.906E-02 0.40 0.0 T 2 -131.1650273 0.148701E-02 0.188E-01 0.38 1.0 T 3 -131.1666498 -0.162249E-02 0.514E-02 0.41 1.0 T 4 -131.1666049 0.448700E-04 0.427E-02 0.40 1.0 T 5 -131.1666773 -0.723829E-04 0.144E-02 0.40 1.0 T 6 -131.1666811 -0.381730E-05 0.104E-02 0.40 1.1 T 7 -131.1666863 -0.515457E-05 0.235E-03 0.40 5.0 T 8 -131.1666862 0.248321E-07 0.200E-03 0.40 5.9 T 9 -131.1666863 -0.113037E-06 0.146E-03 0.40 8.1 T 10 -131.1666864 -0.529358E-07 0.999E-04 0.40 11.8 T 11 -131.1666864 -0.170294E-07 0.791E-04 0.40 14.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.019 sec * total energy : -129.5390573 Eh change -0.3226378E-03 Eh gradient norm : 0.0060081 Eh/α predicted -0.2362571E-03 ( -26.77%) displ. norm : 0.4487542 α lambda -0.3919739E-03 maximum displ.: 0.2680218 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -131.1663187 -0.131166E+03 0.980E-02 0.41 0.0 T 2 -131.1650254 0.129336E-02 0.199E-01 0.39 1.0 T 3 -131.1664363 -0.141089E-02 0.514E-02 0.41 1.0 T 4 -131.1663843 0.519586E-04 0.355E-02 0.40 1.0 T 5 -131.1664241 -0.397773E-04 0.250E-02 0.41 1.0 T 6 -131.1664868 -0.627168E-04 0.826E-03 0.41 1.4 T 7 -131.1664922 -0.541169E-05 0.349E-03 0.41 3.4 T 8 -131.1664924 -0.138554E-06 0.209E-03 0.41 5.6 T 9 -131.1664924 -0.440829E-07 0.132E-03 0.41 8.9 T 10 -131.1664924 -0.112215E-07 0.130E-03 0.41 9.1 T 11 -131.1664924 -0.316776E-07 0.803E-04 0.41 14.7 T 12 -131.1664925 -0.124327E-07 0.624E-04 0.41 18.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.019 sec * total energy : -129.5393655 Eh change -0.3081424E-03 Eh gradient norm : 0.0051663 Eh/α predicted -0.2354592E-03 ( -23.59%) displ. norm : 0.4614204 α lambda -0.3527228E-03 maximum displ.: 0.2826800 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -131.1665784 -0.131167E+03 0.923E-02 0.42 0.0 T 2 -131.1651501 0.142835E-02 0.173E-01 0.40 1.0 T 3 -131.1666688 -0.151869E-02 0.579E-02 0.42 1.0 T 4 -131.1666706 -0.186989E-05 0.432E-02 0.42 1.0 T 5 -131.1667363 -0.656834E-04 0.120E-02 0.42 1.0 T 6 -131.1667400 -0.373657E-05 0.815E-03 0.42 1.4 T 7 -131.1667414 -0.139510E-05 0.371E-03 0.42 3.2 T 8 -131.1667418 -0.355180E-06 0.147E-03 0.42 8.0 T 9 -131.1667418 -0.224739E-07 0.940E-04 0.42 12.5 T 10 -131.1667418 -0.597345E-08 0.883E-04 0.42 13.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.019 sec * total energy : -129.5396506 Eh change -0.2851233E-03 Eh gradient norm : 0.0058919 Eh/α predicted -0.2139113E-03 ( -24.98%) displ. norm : 0.4952420 α lambda -0.3364651E-03 maximum displ.: 0.3108705 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -131.1671090 -0.131167E+03 0.918E-02 0.43 0.0 T 2 -131.1664184 0.690582E-03 0.143E-01 0.41 1.0 T 3 -131.1670936 -0.675210E-03 0.651E-02 0.43 1.0 T 4 -131.1671351 -0.414510E-04 0.472E-02 0.42 1.0 T 5 -131.1671866 -0.514547E-04 0.193E-02 0.43 1.0 T 6 -131.1672088 -0.222368E-04 0.544E-03 0.42 2.2 T 7 -131.1672090 -0.166728E-06 0.409E-03 0.42 2.9 T 8 -131.1672094 -0.406784E-06 0.171E-03 0.42 6.9 T 9 -131.1672094 -0.911805E-08 0.138E-03 0.42 8.6 T 10 -131.1672094 -0.206853E-07 0.103E-03 0.42 11.5 T 11 -131.1672094 -0.326338E-07 0.687E-04 0.42 17.2 T 12 -131.1672094 0.271336E-08 0.600E-04 0.42 19.6 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.019 sec * total energy : -129.5399254 Eh change -0.2747928E-03 Eh gradient norm : 0.0055136 Eh/α predicted -0.2094968E-03 ( -23.76%) displ. norm : 0.5278243 α lambda -0.3297764E-03 maximum displ.: 0.3307676 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -131.1663560 -0.131166E+03 0.108E-01 0.44 0.0 T 2 -131.1629619 0.339409E-02 0.245E-01 0.40 1.0 T 3 -131.1667015 -0.373958E-02 0.540E-02 0.44 1.0 T 4 -131.1665975 0.104050E-03 0.503E-02 0.44 1.0 T 5 -131.1667269 -0.129446E-03 0.171E-02 0.43 1.0 T 6 -131.1667307 -0.375512E-05 0.587E-03 0.43 2.0 T 7 -131.1667311 -0.459988E-06 0.456E-03 0.43 2.6 T 8 -131.1667316 -0.516810E-06 0.232E-03 0.43 5.1 T 9 -131.1667317 -0.137451E-07 0.166E-03 0.43 7.1 T 10 -131.1667317 -0.489543E-07 0.136E-03 0.43 8.7 T 11 -131.1667318 -0.503933E-07 0.935E-04 0.43 12.6 T 12 -131.1667318 -0.324017E-07 0.646E-04 0.43 18.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.019 sec * total energy : -129.5401833 Eh change -0.2579386E-03 Eh gradient norm : 0.0050407 Eh/α predicted -0.2108286E-03 ( -18.26%) displ. norm : 0.5569088 α lambda -0.3231493E-03 maximum displ.: 0.3516699 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -131.1686060 -0.131169E+03 0.101E-01 0.44 0.0 T 2 -131.1675686 0.103737E-02 0.165E-01 0.42 1.0 T 3 -131.1686214 -0.105277E-02 0.712E-02 0.45 1.0 T 4 -131.1687174 -0.960107E-04 0.553E-02 0.44 1.0 T 5 -131.1687401 -0.227302E-04 0.204E-02 0.44 1.0 T 6 -131.1687540 -0.139011E-04 0.504E-03 0.44 2.3 T 7 -131.1687539 0.916344E-07 0.458E-03 0.44 2.6 T 8 -131.1687544 -0.515435E-06 0.182E-03 0.44 6.5 T 9 -131.1687544 -0.283983E-07 0.139E-03 0.44 8.5 T 10 -131.1687545 -0.230606E-07 0.105E-03 0.44 11.2 T 11 -131.1687545 -0.153697E-07 0.711E-04 0.44 16.6 T 12 -131.1687545 0.911623E-08 0.612E-04 0.44 19.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.019 sec * total energy : -129.5404343 Eh change -0.2509843E-03 Eh gradient norm : 0.0048777 Eh/α predicted -0.2116925E-03 ( -15.66%) displ. norm : 0.5835548 α lambda -0.2756844E-03 maximum displ.: 0.3653051 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -131.1665355 -0.131167E+03 0.115E-01 0.46 0.0 T 2 -131.1635211 0.301445E-02 0.256E-01 0.41 1.0 T 3 -131.1668753 -0.335428E-02 0.578E-02 0.45 1.0 T 4 -131.1668441 0.312803E-04 0.518E-02 0.45 1.0 T 5 -131.1668923 -0.482862E-04 0.267E-02 0.45 1.0 T 6 -131.1669104 -0.180495E-04 0.665E-03 0.45 1.8 T 7 -131.1669115 -0.109074E-05 0.501E-03 0.45 2.4 T 8 -131.1669118 -0.333040E-06 0.232E-03 0.45 5.1 T 9 -131.1669119 -0.534563E-07 0.143E-03 0.45 8.2 T 10 -131.1669119 -0.390899E-07 0.107E-03 0.45 11.0 T 11 -131.1669119 -0.128426E-08 0.929E-04 0.45 12.7 T 12 -131.1669120 -0.402273E-07 0.594E-04 0.45 19.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.019 sec * total energy : -129.5406530 Eh change -0.2186675E-03 Eh gradient norm : 0.0059375 Eh/α predicted -0.1847883E-03 ( -15.49%) displ. norm : 0.5775561 α lambda -0.3315252E-03 maximum displ.: 0.3516246 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -131.1706396 -0.131171E+03 0.121E-01 0.46 0.0 T 2 -131.1683404 0.229925E-02 0.255E-01 0.42 1.0 T 3 -131.1709224 -0.258198E-02 0.623E-02 0.46 1.0 T 4 -131.1709198 0.253498E-05 0.549E-02 0.45 1.0 T 5 -131.1709190 0.809398E-06 0.362E-02 0.45 1.0 T 6 -131.1709808 -0.618143E-04 0.823E-03 0.45 1.4 T 7 -131.1709821 -0.130739E-05 0.584E-03 0.45 2.0 T 8 -131.1709826 -0.436223E-06 0.243E-03 0.45 4.8 T 9 -131.1709826 -0.111700E-07 0.178E-03 0.45 6.6 T 10 -131.1709827 -0.886328E-07 0.134E-03 0.45 8.8 T 11 -131.1709827 -0.257250E-07 0.101E-03 0.45 11.7 T 12 -131.1709827 -0.220519E-07 0.809E-04 0.45 14.6 T 13 -131.1709828 -0.333967E-07 0.431E-04 0.45 27.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5408861 Eh change -0.2331760E-03 Eh gradient norm : 0.0071077 Eh/α predicted -0.2210621E-03 ( -5.20%) displ. norm : 0.5395279 α lambda -0.2979020E-03 maximum displ.: 0.3261761 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.8956007 α energy gain -0.3207935E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7459126276045610E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010152 0.010267 0.010424 0.010766 0.010994 0.011906 0.012147 0.012341 0.012436 0.012590 0.012824 Highest eigenvalues 2.150162 2.153946 2.207537 2.296329 2.303343 2.341270 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -131.1697627 -0.131170E+03 0.134E-01 0.45 0.0 T 2 -131.1670596 0.270315E-02 0.308E-01 0.42 1.0 T 3 -131.1701570 -0.309737E-02 0.567E-02 0.46 1.0 T 4 -131.1701114 0.455960E-04 0.504E-02 0.44 1.0 T 5 -131.1700572 0.541657E-04 0.469E-02 0.46 1.0 T 6 -131.1702102 -0.153031E-03 0.115E-02 0.45 1.0 T 7 -131.1702114 -0.114334E-05 0.645E-03 0.45 1.8 T 8 -131.1702127 -0.128926E-05 0.255E-03 0.45 4.6 T 9 -131.1702127 -0.364601E-07 0.171E-03 0.45 6.9 T 10 -131.1702128 -0.584462E-07 0.130E-03 0.45 9.1 T 11 -131.1702128 -0.138351E-07 0.101E-03 0.45 11.6 T 12 -131.1702128 -0.238191E-07 0.727E-04 0.45 16.2 T 13 -131.1702128 -0.147867E-07 0.627E-04 0.45 18.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5411058 Eh change -0.2196782E-03 Eh gradient norm : 0.0071772 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0688837 α lambda -0.1338126E-03 maximum displ.: 0.0301350 α in ANC's #3, #23, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -131.1710581 -0.131171E+03 0.319E-02 0.45 0.0 T 2 -131.1710116 0.465337E-04 0.644E-02 0.45 1.0 T 3 -131.1710767 -0.651193E-04 0.143E-02 0.45 1.0 T 4 -131.1710769 -0.193769E-06 0.103E-02 0.45 1.1 T 5 -131.1710726 0.437067E-05 0.974E-03 0.45 1.2 T 6 -131.1710786 -0.602066E-05 0.457E-03 0.45 2.6 T 7 -131.1710796 -0.104397E-05 0.219E-03 0.45 5.4 T 8 -131.1710797 -0.763962E-07 0.103E-03 0.45 11.5 T 9 -131.1710797 -0.102498E-07 0.713E-04 0.45 16.5 T 10 -131.1710797 -0.735361E-08 0.539E-04 0.45 21.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.019 sec * total energy : -129.5412206 Eh change -0.1147738E-03 Eh gradient norm : 0.0047426 Eh/α predicted -0.7308019E-04 ( -36.33%) displ. norm : 0.1980247 α lambda -0.2751216E-03 maximum displ.: 0.0944140 α in ANC's #3, #23, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -131.1719377 -0.131172E+03 0.984E-02 0.44 0.0 T 2 -131.1714118 0.525859E-03 0.216E-01 0.43 1.0 T 3 -131.1721342 -0.722450E-03 0.372E-02 0.44 1.0 T 4 -131.1721313 0.293257E-05 0.276E-02 0.44 1.0 T 5 -131.1720852 0.460653E-04 0.303E-02 0.45 1.0 T 6 -131.1721522 -0.669183E-04 0.130E-02 0.44 1.0 T 7 -131.1721590 -0.680683E-05 0.566E-03 0.44 2.1 T 8 -131.1721596 -0.605011E-06 0.249E-03 0.44 4.7 T 9 -131.1721596 -0.580189E-07 0.171E-03 0.44 6.9 T 10 -131.1721597 -0.469098E-07 0.130E-03 0.44 9.1 T 11 -131.1721597 -0.184384E-07 0.101E-03 0.44 11.7 T 12 -131.1721597 -0.115388E-07 0.784E-04 0.44 15.0 T 13 -131.1721597 -0.167825E-07 0.544E-04 0.44 21.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5414159 Eh change -0.1952982E-03 Eh gradient norm : 0.0058768 Eh/α predicted -0.1429653E-03 ( -26.80%) displ. norm : 0.2787086 α lambda -0.2703954E-03 maximum displ.: 0.1315979 α in ANC's #3, #23, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -131.1715835 -0.131172E+03 0.149E-01 0.43 0.0 T 2 -131.1705776 0.100593E-02 0.330E-01 0.42 1.0 T 3 -131.1719517 -0.137410E-02 0.506E-02 0.44 1.0 T 4 -131.1719082 0.434132E-04 0.428E-02 0.42 1.0 T 5 -131.1718139 0.943265E-04 0.492E-02 0.44 1.0 T 6 -131.1720004 -0.186494E-03 0.177E-02 0.43 1.0 T 7 -131.1720074 -0.702093E-05 0.735E-03 0.43 1.6 T 8 -131.1720084 -0.954338E-06 0.364E-03 0.43 3.2 T 9 -131.1720085 -0.152585E-06 0.264E-03 0.43 4.5 T 10 -131.1720087 -0.123226E-06 0.203E-03 0.43 5.8 T 11 -131.1720087 -0.637083E-07 0.153E-03 0.43 7.7 T 12 -131.1720088 -0.419407E-07 0.110E-03 0.43 10.7 T 13 -131.1720088 -0.181867E-07 0.830E-04 0.43 14.2 T 14 -131.1720088 -0.282714E-07 0.336E-04 0.43 35.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.019 sec * total energy : -129.5416492 Eh change -0.2332752E-03 Eh gradient norm : 0.0090326 Eh/α predicted -0.1457015E-03 ( -37.54%) displ. norm : 0.6800115 α lambda -0.6982159E-03 maximum displ.: 0.3091246 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -131.1672345 -0.131167E+03 0.372E-01 0.40 0.0 T 2 -131.1651360 0.209848E-02 0.765E-01 0.41 1.0 T 3 -131.1688174 -0.368142E-02 0.107E-01 0.41 1.0 T 4 -131.1685473 0.270098E-03 0.108E-01 0.39 1.0 T 5 -131.1679940 0.553349E-03 0.106E-01 0.43 1.0 T 6 -131.1687273 -0.733293E-03 0.601E-02 0.40 1.0 T 7 -131.1689507 -0.223397E-03 0.155E-02 0.41 1.0 T 8 -131.1689548 -0.418875E-05 0.868E-03 0.41 1.4 T 9 -131.1689560 -0.113719E-05 0.677E-03 0.41 1.7 T 10 -131.1689568 -0.800749E-06 0.566E-03 0.41 2.1 T 11 -131.1689573 -0.508145E-06 0.349E-03 0.41 3.4 T 12 -131.1689574 -0.788367E-07 0.270E-03 0.41 4.4 T 13 -131.1689575 -0.154227E-06 0.169E-03 0.41 7.0 T 14 -131.1689577 -0.178715E-06 0.918E-04 0.41 12.8 T 15 -131.1689577 -0.103625E-07 0.579E-04 0.41 20.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.019 sec * total energy : -129.5423941 Eh change -0.7449035E-03 Eh gradient norm : 0.0183078 Eh/α predicted -0.5105419E-03 ( -31.46%) displ. norm : 0.5814927 α lambda -0.9210543E-03 maximum displ.: 0.2547577 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -131.1650080 -0.131165E+03 0.329E-01 0.38 0.0 T 2 -131.1641298 0.878141E-03 0.627E-01 0.41 1.0 T 3 -131.1657027 -0.157292E-02 0.879E-02 0.39 1.0 T 4 -131.1643671 0.133561E-02 0.154E-01 0.41 1.0 T 5 -131.1650399 -0.672773E-03 0.877E-02 0.38 1.0 T 6 -131.1657674 -0.727502E-03 0.429E-02 0.40 1.0 T 7 -131.1658545 -0.871047E-04 0.108E-02 0.39 1.1 T 8 -131.1658557 -0.122896E-05 0.742E-03 0.39 1.6 T 9 -131.1658572 -0.144676E-05 0.575E-03 0.39 2.0 T 10 -131.1658579 -0.707612E-06 0.422E-03 0.39 2.8 T 11 -131.1658580 -0.120937E-06 0.301E-03 0.39 3.9 T 12 -131.1658581 -0.121638E-06 0.218E-03 0.39 5.4 T 13 -131.1658584 -0.238149E-06 0.125E-03 0.39 9.4 T 14 -131.1658584 -0.582739E-07 0.837E-04 0.39 14.1 T 15 -131.1658584 -0.346222E-08 0.552E-04 0.39 21.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.019 sec * total energy : -129.5433969 Eh change -0.1002794E-02 Eh gradient norm : 0.0291203 Eh/α predicted -0.6163187E-03 ( -38.54%) displ. norm : 0.3778396 α lambda -0.1247579E-02 maximum displ.: 0.1526004 α in ANC's #3, #1, #28, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -131.1668176 -0.131167E+03 0.214E-01 0.38 0.0 T 2 -131.1658541 0.963499E-03 0.400E-01 0.40 1.0 T 3 -131.1666940 -0.839895E-03 0.800E-02 0.37 1.0 T 4 -131.1650052 0.168885E-02 0.153E-01 0.41 1.0 T 5 -131.1670486 -0.204339E-02 0.368E-02 0.38 1.0 T 6 -131.1671355 -0.869274E-04 0.204E-02 0.38 1.0 T 7 -131.1671400 -0.450993E-05 0.655E-03 0.38 1.8 T 8 -131.1671403 -0.287223E-06 0.420E-03 0.38 2.8 T 9 -131.1671407 -0.376615E-06 0.313E-03 0.38 3.8 T 10 -131.1671408 -0.138805E-06 0.256E-03 0.38 4.6 T 11 -131.1671409 -0.588899E-07 0.159E-03 0.38 7.4 T 12 -131.1671409 -0.278270E-07 0.113E-03 0.38 10.4 T 13 -131.1671410 -0.672590E-07 0.668E-04 0.38 17.6 T 14 -131.1671410 -0.170764E-07 0.419E-04 0.38 28.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.019 sec * total energy : -129.5447081 Eh change -0.1311243E-02 Eh gradient norm : 0.0329064 Eh/α predicted -0.7128485E-03 ( -45.64%) displ. norm : 0.3252242 α lambda -0.1458728E-02 maximum displ.: 0.1249768 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -131.1680687 -0.131168E+03 0.179E-01 0.37 0.0 T 2 -131.1670236 0.104509E-02 0.323E-01 0.40 1.0 T 3 -131.1676342 -0.610670E-03 0.859E-02 0.37 1.0 T 4 -131.1667155 0.918726E-03 0.130E-01 0.40 1.0 T 5 -131.1682274 -0.151188E-02 0.278E-02 0.37 1.0 T 6 -131.1682768 -0.493760E-04 0.116E-02 0.38 1.0 T 7 -131.1682778 -0.101786E-05 0.559E-03 0.38 2.1 T 8 -131.1682781 -0.340085E-06 0.309E-03 0.38 3.8 T 9 -131.1682784 -0.223063E-06 0.193E-03 0.38 6.1 T 10 -131.1682784 -0.484319E-07 0.179E-03 0.38 6.6 T 11 -131.1682784 -0.361408E-07 0.104E-03 0.38 11.3 T 12 -131.1682785 -0.105500E-07 0.790E-04 0.38 14.9 T 13 -131.1682785 -0.235286E-07 0.502E-04 0.38 23.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.019 sec * total energy : -129.5461869 Eh change -0.1478848E-02 Eh gradient norm : 0.0354893 Eh/α predicted -0.8065220E-03 ( -45.46%) displ. norm : 0.2219379 α lambda -0.1538154E-02 maximum displ.: 0.0807061 α in ANC's #4, #12, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -131.1715394 -0.131172E+03 0.103E-01 0.37 0.0 T 2 -131.1709681 0.571280E-03 0.183E-01 0.39 1.0 T 3 -131.1713407 -0.372646E-03 0.616E-02 0.37 1.0 T 4 -131.1710754 0.265309E-03 0.816E-02 0.39 1.0 T 5 -131.1716164 -0.540969E-03 0.246E-02 0.37 1.0 T 6 -131.1716675 -0.511263E-04 0.584E-03 0.38 2.0 T 7 -131.1716688 -0.127571E-05 0.392E-03 0.38 3.0 T 8 -131.1716688 -0.699930E-08 0.198E-03 0.38 6.0 T 9 -131.1716689 -0.727192E-07 0.134E-03 0.38 8.8 T 10 -131.1716689 -0.141567E-07 0.844E-04 0.38 14.0 T 11 -131.1716689 -0.259527E-08 0.560E-04 0.38 21.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.019 sec * total energy : -129.5477109 Eh change -0.1524000E-02 Eh gradient norm : 0.0331916 Eh/α predicted -0.8069815E-03 ( -47.05%) displ. norm : 0.7552577 α lambda -0.8468215E-02 maximum displ.: 0.2814262 α in ANC's #4, #12, #28, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -131.1938090 -0.131194E+03 0.397E-01 0.37 0.0 T 2 -131.1873936 0.641533E-02 0.542E-01 0.48 1.0 T 3 -131.1914753 -0.408165E-02 0.261E-01 0.37 1.0 T 4 -131.1903769 0.109840E-02 0.289E-01 0.46 1.0 T 5 -131.1958585 -0.548164E-02 0.103E-01 0.39 1.0 T 6 -131.1965606 -0.702082E-03 0.318E-02 0.41 1.0 T 7 -131.1966380 -0.774050E-04 0.160E-02 0.40 1.0 T 8 -131.1966401 -0.206057E-05 0.821E-03 0.40 1.4 T 9 -131.1966405 -0.370366E-06 0.561E-03 0.40 2.1 T 10 -131.1966406 -0.166871E-06 0.397E-03 0.40 3.0 T 11 -131.1966408 -0.201758E-06 0.255E-03 0.40 4.6 T 12 -131.1966409 -0.325943E-07 0.222E-03 0.40 5.3 T 13 -131.1966409 -0.368408E-07 0.154E-03 0.40 7.7 T 14 -131.1966410 -0.122341E-06 0.823E-04 0.40 14.3 T 15 -131.1966410 -0.114653E-07 0.606E-04 0.40 19.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.019 sec * total energy : -129.5541751 Eh change -0.6464174E-02 Eh gradient norm : 0.0170084 Eh/α predicted -0.6649387E-02 ( 2.87%) displ. norm : 0.8764662 α lambda -0.5062457E-02 maximum displ.: 0.3056967 α in ANC's #4, #12, #28, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -131.1771889 -0.131177E+03 0.562E-01 0.38 0.0 T 2 -131.1689868 0.820205E-02 0.882E-01 0.50 1.0 T 3 -131.1752998 -0.631293E-02 0.255E-01 0.39 1.0 T 4 -131.1686191 0.668067E-02 0.352E-01 0.51 1.0 T 5 -131.1799766 -0.113575E-01 0.923E-02 0.42 1.0 T 6 -131.1803572 -0.380570E-03 0.423E-02 0.42 1.0 T 7 -131.1803744 -0.172108E-04 0.172E-02 0.42 1.0 T 8 -131.1803767 -0.231119E-05 0.956E-03 0.42 1.2 T 9 -131.1803786 -0.191299E-05 0.691E-03 0.42 1.7 T 10 -131.1803787 -0.945309E-07 0.436E-03 0.42 2.7 T 11 -131.1803791 -0.412429E-06 0.289E-03 0.42 4.1 T 12 -131.1803792 -0.575848E-07 0.228E-03 0.42 5.2 T 13 -131.1803792 -0.442719E-07 0.164E-03 0.42 7.2 T 14 -131.1803794 -0.152393E-06 0.105E-03 0.42 11.2 T 15 -131.1803794 -0.465789E-07 0.628E-04 0.42 18.8 T 16 -131.1803794 -0.191187E-08 0.451E-04 0.42 26.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.019 sec * total energy : -129.5554206 Eh change -0.1245481E-02 Eh gradient norm : 0.0497403 Eh/α predicted -0.4475711E-02 ( 259.36%) displ. norm : 0.3432732 α lambda -0.3759728E-02 maximum displ.: 0.1086105 α in ANC's #3, #8, #23, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -131.1912290 -0.131191E+03 0.233E-01 0.45 0.0 T 2 -131.1895734 0.165555E-02 0.358E-01 0.42 1.0 T 3 -131.1913396 -0.176613E-02 0.117E-01 0.46 1.0 T 4 -131.1905917 0.747844E-03 0.129E-01 0.42 1.0 T 5 -131.1920271 -0.143538E-02 0.715E-02 0.45 1.0 T 6 -131.1921785 -0.151404E-03 0.283E-02 0.45 1.0 T 7 -131.1922154 -0.368895E-04 0.983E-03 0.44 1.2 T 8 -131.1922155 -0.902406E-07 0.523E-03 0.44 2.3 T 9 -131.1922161 -0.602288E-06 0.379E-03 0.44 3.1 T 10 -131.1922162 -0.153589E-06 0.317E-03 0.44 3.7 T 11 -131.1922164 -0.174141E-06 0.214E-03 0.44 5.5 T 12 -131.1922164 -0.248449E-07 0.167E-03 0.44 7.1 T 13 -131.1922165 -0.709232E-07 0.819E-04 0.44 14.4 T 14 -131.1922165 -0.379655E-07 0.431E-04 0.44 27.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.019 sec * total energy : -129.5572036 Eh change -0.1783012E-02 Eh gradient norm : 0.0187018 Eh/α predicted -0.2101412E-02 ( 17.86%) displ. norm : 0.4552974 α lambda -0.1779863E-02 maximum displ.: 0.2234987 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -131.1916118 -0.131192E+03 0.129E-01 0.43 0.0 T 2 -131.1914648 0.147046E-03 0.867E-02 0.42 1.0 T 3 -131.1904617 0.100303E-02 0.132E-01 0.46 1.0 T 4 -131.1914715 -0.100979E-02 0.773E-02 0.42 1.0 T 5 -131.1918379 -0.366337E-03 0.341E-02 0.43 1.0 T 6 -131.1918785 -0.406827E-04 0.117E-02 0.43 1.0 T 7 -131.1918807 -0.213723E-05 0.678E-03 0.43 1.7 T 8 -131.1918814 -0.766731E-06 0.443E-03 0.43 2.7 T 9 -131.1918816 -0.137857E-06 0.302E-03 0.43 3.9 T 10 -131.1918817 -0.983594E-07 0.202E-03 0.43 5.8 T 11 -131.1918818 -0.885255E-07 0.140E-03 0.43 8.4 T 12 -131.1918818 -0.156741E-07 0.105E-03 0.43 11.2 T 13 -131.1918818 -0.461536E-07 0.549E-04 0.43 21.5 T 14 -131.1918818 -0.117735E-07 0.420E-04 0.43 28.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.019 sec * total energy : -129.5578837 Eh change -0.6801071E-03 Eh gradient norm : 0.0192594 Eh/α predicted -0.1074410E-02 ( 57.98%) displ. norm : 0.4135284 α lambda -0.1792312E-02 maximum displ.: 0.2182508 α in ANC's #4, #7, #12, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -131.1890943 -0.131189E+03 0.171E-01 0.44 0.0 T 2 -131.1887764 0.317827E-03 0.217E-01 0.43 1.0 T 3 -131.1896104 -0.833933E-03 0.105E-01 0.46 1.0 T 4 -131.1892645 0.345853E-03 0.933E-02 0.42 1.0 T 5 -131.1897046 -0.440086E-03 0.771E-02 0.46 1.0 T 6 -131.1900494 -0.344770E-03 0.259E-02 0.45 1.0 T 7 -131.1900800 -0.306333E-04 0.932E-03 0.44 1.3 T 8 -131.1900838 -0.381294E-05 0.477E-03 0.44 2.5 T 9 -131.1900848 -0.998057E-06 0.289E-03 0.44 4.1 T 10 -131.1900848 0.945380E-08 0.241E-03 0.44 4.9 T 11 -131.1900850 -0.171781E-06 0.138E-03 0.44 8.5 T 12 -131.1900850 -0.194685E-07 0.116E-03 0.44 10.2 T 13 -131.1900850 -0.319343E-07 0.646E-04 0.44 18.2 T 14 -131.1900850 -0.425379E-08 0.368E-04 0.44 32.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.019 sec * total energy : -129.5584977 Eh change -0.6139639E-03 Eh gradient norm : 0.0371806 Eh/α predicted -0.1049407E-02 ( 70.92%) displ. norm : 0.3670371 α lambda -0.2006943E-02 maximum displ.: 0.1983840 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -131.1919467 -0.131192E+03 0.163E-01 0.44 0.0 T 2 -131.1915238 0.422937E-03 0.249E-01 0.46 1.0 T 3 -131.1919342 -0.410416E-03 0.648E-02 0.44 1.0 T 4 -131.1908746 0.105958E-02 0.116E-01 0.47 1.0 T 5 -131.1921093 -0.123463E-02 0.233E-02 0.45 1.0 T 6 -131.1921131 -0.387555E-05 0.972E-03 0.45 1.2 T 7 -131.1921188 -0.570332E-05 0.411E-03 0.45 2.9 T 8 -131.1921191 -0.209493E-06 0.325E-03 0.45 3.6 T 9 -131.1921193 -0.272410E-06 0.218E-03 0.45 5.4 T 10 -131.1921194 -0.693931E-07 0.145E-03 0.45 8.2 T 11 -131.1921194 -0.368688E-07 0.108E-03 0.45 10.9 T 12 -131.1921194 -0.132392E-07 0.810E-04 0.45 14.6 T 13 -131.1921195 -0.155983E-07 0.464E-04 0.45 25.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5597263 Eh change -0.1228626E-02 Eh gradient norm : 0.0169820 Eh/α predicted -0.1138656E-02 ( -7.32%) displ. norm : 0.4621519 α lambda -0.1037233E-02 maximum displ.: 0.2740833 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -131.1928754 -0.131193E+03 0.851E-02 0.45 0.0 T 2 -131.1928566 0.188267E-04 0.957E-02 0.45 1.0 T 3 -131.1928897 -0.331683E-04 0.495E-02 0.46 1.0 T 4 -131.1927087 0.181042E-03 0.438E-02 0.44 1.0 T 5 -131.1928700 -0.161273E-03 0.208E-02 0.46 1.0 T 6 -131.1929066 -0.366567E-04 0.496E-03 0.45 2.4 T 7 -131.1929070 -0.436859E-06 0.329E-03 0.45 3.6 T 8 -131.1929071 -0.600627E-07 0.189E-03 0.45 6.2 T 9 -131.1929071 -0.239950E-07 0.135E-03 0.45 8.7 T 10 -131.1929072 -0.523237E-07 0.920E-04 0.45 12.8 T 11 -131.1929072 -0.811534E-08 0.771E-04 0.45 15.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.019 sec * total energy : -129.5606074 Eh change -0.8810659E-03 Eh gradient norm : 0.0097175 Eh/α predicted -0.6293864E-03 ( -28.57%) displ. norm : 0.6593951 α lambda -0.1334078E-02 maximum displ.: 0.4009951 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -131.1936811 -0.131194E+03 0.123E-01 0.46 0.0 T 2 -131.1936586 0.225271E-04 0.112E-01 0.46 1.0 T 3 -131.1936741 -0.155505E-04 0.844E-02 0.46 1.0 T 4 -131.1934452 0.228896E-03 0.564E-02 0.45 1.0 T 5 -131.1936741 -0.228868E-03 0.247E-02 0.46 1.0 T 6 -131.1937237 -0.495439E-04 0.565E-03 0.46 2.1 T 7 -131.1937243 -0.638704E-06 0.380E-03 0.46 3.1 T 8 -131.1937244 -0.708100E-07 0.265E-03 0.46 4.5 T 9 -131.1937244 -0.478501E-07 0.205E-03 0.46 5.8 T 10 -131.1937245 -0.854224E-07 0.132E-03 0.46 8.9 T 11 -131.1937245 -0.651676E-08 0.104E-03 0.46 11.3 T 12 -131.1937245 -0.920895E-08 0.721E-04 0.46 16.3 T 13 -131.1937245 -0.330417E-07 0.314E-04 0.46 37.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5616999 Eh change -0.1092528E-02 Eh gradient norm : 0.0110050 Eh/α predicted -0.9570759E-03 ( -12.40%) displ. norm : 0.6752102 α lambda -0.1155523E-02 maximum displ.: 0.4161949 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -131.1940222 -0.131194E+03 0.124E-01 0.46 0.0 T 2 -131.1940135 0.865278E-05 0.996E-02 0.46 1.0 T 3 -131.1940323 -0.187976E-04 0.858E-02 0.46 1.0 T 4 -131.1940412 -0.883871E-05 0.267E-02 0.46 1.0 T 5 -131.1940571 -0.159001E-04 0.933E-03 0.46 1.3 T 6 -131.1940576 -0.513101E-06 0.491E-03 0.46 2.4 T 7 -131.1940575 0.955791E-07 0.425E-03 0.46 2.8 T 8 -131.1940580 -0.518470E-06 0.306E-03 0.46 3.9 T 9 -131.1940583 -0.308435E-06 0.208E-03 0.46 5.7 T 10 -131.1940585 -0.184097E-06 0.116E-03 0.46 10.2 T 11 -131.1940585 -0.664758E-08 0.923E-04 0.46 12.8 T 12 -131.1940585 -0.224834E-07 0.511E-04 0.46 23.1 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.019 sec * total energy : -129.5626311 Eh change -0.9312246E-03 Eh gradient norm : 0.0118016 Eh/α predicted -0.8411706E-03 ( -9.67%) displ. norm : 0.6772150 α lambda -0.1145932E-02 maximum displ.: 0.4203379 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -131.1964365 -0.131196E+03 0.126E-01 0.46 0.0 T 2 -131.1962473 0.189135E-03 0.120E-01 0.47 1.0 T 3 -131.1961406 0.106756E-03 0.960E-02 0.45 1.0 T 4 -131.1955764 0.564154E-03 0.108E-01 0.49 1.0 T 5 -131.1964986 -0.922206E-03 0.194E-02 0.46 1.0 T 6 -131.1965098 -0.112224E-04 0.869E-03 0.46 1.4 T 7 -131.1965102 -0.404009E-06 0.421E-03 0.46 2.8 T 8 -131.1965106 -0.306774E-06 0.282E-03 0.46 4.2 T 9 -131.1965107 -0.179921E-06 0.210E-03 0.46 5.6 T 10 -131.1965108 -0.852896E-07 0.143E-03 0.46 8.2 T 11 -131.1965108 -0.978031E-08 0.107E-03 0.46 11.0 T 12 -131.1965109 -0.276393E-07 0.750E-04 0.46 15.7 T 13 -131.1965109 -0.252787E-07 0.298E-04 0.46 39.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5635300 Eh change -0.8989049E-03 Eh gradient norm : 0.0107284 Eh/α predicted -0.8357458E-03 ( -7.03%) displ. norm : 0.7378181 α lambda -0.1123752E-02 maximum displ.: 0.4477229 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -131.1933696 -0.131193E+03 0.140E-01 0.46 0.0 T 2 -131.1926842 0.685420E-03 0.131E-01 0.49 1.0 T 3 -131.1918623 0.821873E-03 0.147E-01 0.44 1.0 T 4 -131.1930645 -0.120218E-02 0.970E-02 0.48 1.0 T 5 -131.1934836 -0.419105E-03 0.173E-02 0.47 1.0 T 6 -131.1934943 -0.106680E-04 0.751E-03 0.47 1.6 T 7 -131.1934946 -0.365696E-06 0.568E-03 0.47 2.1 T 8 -131.1934956 -0.946066E-06 0.424E-03 0.47 2.8 T 9 -131.1934958 -0.185568E-06 0.330E-03 0.47 3.6 T 10 -131.1934961 -0.364513E-06 0.189E-03 0.47 6.2 T 11 -131.1934962 -0.466523E-07 0.140E-03 0.47 8.4 T 12 -131.1934962 -0.567584E-07 0.859E-04 0.47 13.7 T 13 -131.1934963 -0.164818E-07 0.554E-04 0.47 21.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5643191 Eh change -0.7890755E-03 Eh gradient norm : 0.0151195 Eh/α predicted -0.8677486E-03 ( 9.97%) displ. norm : 0.5610431 α lambda -0.1224841E-02 maximum displ.: 0.3078700 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -131.2038499 -0.131204E+03 0.119E-01 0.46 0.0 T 2 -131.2021373 0.171259E-02 0.176E-01 0.51 1.0 T 3 -131.2036330 -0.149572E-02 0.955E-02 0.45 1.0 T 4 -131.2039300 -0.296987E-03 0.706E-02 0.48 1.0 T 5 -131.2041693 -0.239280E-03 0.323E-02 0.47 1.0 T 6 -131.2041849 -0.156420E-04 0.980E-03 0.47 1.2 T 7 -131.2041864 -0.155079E-05 0.598E-03 0.47 2.0 T 8 -131.2041858 0.601032E-06 0.555E-03 0.47 2.1 T 9 -131.2041875 -0.163710E-05 0.386E-03 0.47 3.1 T 10 -131.2041878 -0.324835E-06 0.286E-03 0.47 4.1 T 11 -131.2041880 -0.162294E-06 0.171E-03 0.47 6.9 T 12 -131.2041880 -0.772127E-07 0.784E-04 0.47 15.0 T 13 -131.2041881 -0.204107E-07 0.549E-04 0.47 21.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5649433 Eh change -0.6241469E-03 Eh gradient norm : 0.0163089 Eh/α predicted -0.8051944E-03 ( 29.01%) displ. norm : 0.5898598 α lambda -0.9221814E-03 maximum displ.: 0.3533431 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -131.1962258 -0.131196E+03 0.124E-01 0.47 0.0 T 2 -131.1932865 0.293937E-02 0.212E-01 0.52 1.0 T 3 -131.1963461 -0.305960E-02 0.808E-02 0.47 1.0 T 4 -131.1965493 -0.203292E-03 0.823E-02 0.48 1.0 T 5 -131.1966194 -0.700886E-04 0.182E-02 0.48 1.0 T 6 -131.1966209 -0.143403E-05 0.118E-02 0.48 1.0 T 7 -131.1966266 -0.571193E-05 0.373E-03 0.48 3.2 T 8 -131.1966268 -0.188934E-06 0.266E-03 0.48 4.4 T 9 -131.1966269 -0.876899E-07 0.224E-03 0.48 5.3 T 10 -131.1966269 -0.492456E-07 0.158E-03 0.48 7.5 T 11 -131.1966269 -0.247925E-07 0.104E-03 0.48 11.4 T 12 -131.1966269 -0.675462E-08 0.726E-04 0.48 16.2 T 13 -131.1966270 -0.170875E-07 0.392E-04 0.48 30.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.019 sec * total energy : -129.5655500 Eh change -0.6067424E-03 Eh gradient norm : 0.0126566 Eh/α predicted -0.6215238E-03 ( 2.44%) displ. norm : 0.5079161 α lambda -0.6706634E-03 maximum displ.: 0.3071848 α in ANC's #3, #4, #5, ... * RMSD in coord.: 1.0012928 α energy gain -0.2466387E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7857601392147379E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010295 0.010301 0.010573 0.010716 0.011644 0.012150 0.012249 0.012306 0.012706 0.013051 Highest eigenvalues 2.141010 2.154117 2.285617 2.287700 2.302270 2.383765 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -131.1944807 -0.131194E+03 0.124E-01 0.48 0.0 T 2 -131.1923667 0.211393E-02 0.206E-01 0.52 1.0 T 3 -131.1944717 -0.210492E-02 0.782E-02 0.47 1.0 T 4 -131.1944831 -0.114498E-04 0.854E-02 0.50 1.0 T 5 -131.1948056 -0.322498E-03 0.221E-02 0.48 1.0 T 6 -131.1948143 -0.872939E-05 0.127E-02 0.48 1.0 T 7 -131.1948156 -0.128768E-05 0.511E-03 0.48 2.3 T 8 -131.1948156 0.345825E-07 0.384E-03 0.48 3.1 T 9 -131.1948158 -0.184144E-06 0.318E-03 0.48 3.7 T 10 -131.1948163 -0.512481E-06 0.182E-03 0.48 6.5 T 11 -131.1948164 -0.843894E-07 0.134E-03 0.48 8.8 T 12 -131.1948164 -0.375966E-07 0.104E-03 0.48 11.4 T 13 -131.1948164 -0.826972E-08 0.437E-04 0.48 27.0 T 14 -131.1948164 -0.652389E-08 0.289E-04 0.48 40.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.019 sec * total energy : -129.5659292 Eh change -0.3791994E-03 Eh gradient norm : 0.0133321 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0906901 α lambda -0.3473973E-03 maximum displ.: 0.0294424 α in ANC's #2, #4, #16, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -131.2007886 -0.131201E+03 0.324E-02 0.48 0.0 T 2 -131.2007886 0.760089E-07 0.289E-02 0.48 1.0 T 3 -131.2007941 -0.552277E-05 0.199E-02 0.48 1.0 T 4 -131.2007740 0.200822E-04 0.198E-02 0.48 1.0 T 5 -131.2007876 -0.135591E-04 0.130E-02 0.49 1.0 T 6 -131.2008018 -0.142053E-04 0.390E-03 0.48 3.0 T 7 -131.2008021 -0.284734E-06 0.211E-03 0.48 5.6 T 8 -131.2008021 -0.423104E-07 0.130E-03 0.48 9.0 T 9 -131.2008021 -0.127780E-07 0.102E-03 0.48 11.6 T 10 -131.2008021 -0.203189E-07 0.757E-04 0.48 15.6 T 11 -131.2008021 -0.135932E-07 0.463E-04 0.48 25.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5661711 Eh change -0.2419023E-03 Eh gradient norm : 0.0047006 Eh/α predicted -0.1751289E-03 ( -27.60%) displ. norm : 0.1559744 α lambda -0.2198309E-03 maximum displ.: 0.0599681 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -131.2046736 -0.131205E+03 0.460E-02 0.48 0.0 T 2 -131.2045659 0.107738E-03 0.478E-02 0.50 1.0 T 3 -131.2045564 0.948383E-05 0.433E-02 0.48 1.0 T 4 -131.2046645 -0.108094E-03 0.335E-02 0.49 1.0 T 5 -131.2046976 -0.330629E-04 0.690E-03 0.49 1.7 T 6 -131.2046982 -0.674251E-06 0.437E-03 0.49 2.7 T 7 -131.2046989 -0.653142E-06 0.226E-03 0.49 5.2 T 8 -131.2046991 -0.195610E-06 0.148E-03 0.49 7.9 T 9 -131.2046991 -0.253932E-07 0.119E-03 0.49 9.9 T 10 -131.2046992 -0.350103E-07 0.824E-04 0.49 14.3 T 11 -131.2046992 -0.117779E-07 0.514E-04 0.49 22.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5663238 Eh change -0.1526589E-03 Eh gradient norm : 0.0040628 Eh/α predicted -0.1126031E-03 ( -26.24%) displ. norm : 0.2180558 α lambda -0.1761869E-03 maximum displ.: 0.0854046 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -131.2052070 -0.131205E+03 0.588E-02 0.49 0.0 T 2 -131.2050158 0.191197E-03 0.647E-02 0.50 1.0 T 3 -131.2050554 -0.395332E-04 0.533E-02 0.48 1.0 T 4 -131.2051873 -0.131947E-03 0.437E-02 0.49 1.0 T 5 -131.2052368 -0.495253E-04 0.790E-03 0.49 1.5 T 6 -131.2052383 -0.146135E-05 0.453E-03 0.49 2.6 T 7 -131.2052393 -0.104777E-05 0.218E-03 0.49 5.4 T 8 -131.2052395 -0.133420E-06 0.155E-03 0.49 7.6 T 9 -131.2052395 -0.285732E-07 0.130E-03 0.49 9.0 T 10 -131.2052396 -0.491966E-07 0.897E-04 0.49 13.1 T 11 -131.2052396 -0.676806E-08 0.515E-04 0.49 22.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.019 sec * total energy : -129.5664610 Eh change -0.1372594E-03 Eh gradient norm : 0.0062148 Eh/α predicted -0.9228334E-04 ( -32.77%) displ. norm : 0.3241200 α lambda -0.2128765E-03 maximum displ.: 0.1317291 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -131.2034255 -0.131203E+03 0.796E-02 0.49 0.0 T 2 -131.2030679 0.357625E-03 0.860E-02 0.51 1.0 T 3 -131.2031252 -0.572956E-04 0.734E-02 0.48 1.0 T 4 -131.2034144 -0.289163E-03 0.592E-02 0.50 1.0 T 5 -131.2034758 -0.614134E-04 0.884E-03 0.49 1.3 T 6 -131.2034791 -0.331210E-05 0.488E-03 0.50 2.4 T 7 -131.2034805 -0.139159E-05 0.244E-03 0.50 4.8 T 8 -131.2034806 -0.720353E-07 0.182E-03 0.50 6.5 T 9 -131.2034806 -0.535113E-07 0.150E-03 0.50 7.9 T 10 -131.2034806 -0.343977E-07 0.100E-03 0.50 11.7 T 11 -131.2034807 -0.901119E-08 0.647E-04 0.50 18.2 T 12 -131.2034807 -0.355797E-08 0.408E-04 0.50 28.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.019 sec * total energy : -129.5666204 Eh change -0.1594036E-03 Eh gradient norm : 0.0071115 Eh/α predicted -0.1176206E-03 ( -26.21%) displ. norm : 0.3078181 α lambda -0.1724744E-03 maximum displ.: 0.1327541 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -131.2014891 -0.131201E+03 0.675E-02 0.50 0.0 T 2 -131.2011345 0.354595E-03 0.812E-02 0.51 1.0 T 3 -131.2013470 -0.212461E-03 0.563E-02 0.49 1.0 T 4 -131.2014935 -0.146579E-03 0.501E-02 0.50 1.0 T 5 -131.2015344 -0.408549E-04 0.759E-03 0.50 1.6 T 6 -131.2015373 -0.294533E-05 0.396E-03 0.50 3.0 T 7 -131.2015376 -0.309567E-06 0.212E-03 0.50 5.5 T 8 -131.2015376 0.273164E-07 0.166E-03 0.50 7.1 T 9 -131.2015377 -0.716979E-07 0.118E-03 0.50 10.0 T 10 -131.2015377 -0.467157E-07 0.765E-04 0.50 15.4 T 11 -131.2015377 -0.156637E-07 0.499E-04 0.50 23.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5667531 Eh change -0.1326306E-03 Eh gradient norm : 0.0064928 Eh/α predicted -0.9441678E-04 ( -28.81%) displ. norm : 0.2875699 α lambda -0.1753631E-03 maximum displ.: 0.1323028 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -131.2010368 -0.131201E+03 0.553E-02 0.50 0.0 T 2 -131.2007856 0.251185E-03 0.732E-02 0.51 1.0 T 3 -131.2009882 -0.202667E-03 0.402E-02 0.49 1.0 T 4 -131.2010001 -0.118387E-04 0.445E-02 0.51 1.0 T 5 -131.2010760 -0.759145E-04 0.824E-03 0.50 1.4 T 6 -131.2010791 -0.309730E-05 0.421E-03 0.50 2.8 T 7 -131.2010794 -0.273516E-06 0.206E-03 0.50 5.7 T 8 -131.2010794 -0.299284E-07 0.153E-03 0.50 7.7 T 9 -131.2010794 -0.189755E-07 0.129E-03 0.50 9.1 T 10 -131.2010795 -0.604387E-07 0.746E-04 0.50 15.8 T 11 -131.2010795 -0.810681E-08 0.510E-04 0.50 23.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5668880 Eh change -0.1349697E-03 Eh gradient norm : 0.0045788 Eh/α predicted -0.9493575E-04 ( -29.66%) displ. norm : 0.3228968 α lambda -0.1766750E-03 maximum displ.: 0.1535463 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -131.2014784 -0.131201E+03 0.611E-02 0.50 0.0 T 2 -131.2011399 0.338455E-03 0.839E-02 0.51 1.0 T 3 -131.2014109 -0.270986E-03 0.442E-02 0.49 1.0 T 4 -131.2014162 -0.531123E-05 0.498E-02 0.51 1.0 T 5 -131.2015243 -0.108110E-03 0.885E-03 0.50 1.3 T 6 -131.2015279 -0.355704E-05 0.392E-03 0.50 3.0 T 7 -131.2015281 -0.173580E-06 0.204E-03 0.50 5.8 T 8 -131.2015281 -0.498985E-07 0.156E-03 0.50 7.6 T 9 -131.2015281 -0.273934E-07 0.129E-03 0.50 9.2 T 10 -131.2015282 -0.527679E-07 0.765E-04 0.50 15.4 T 11 -131.2015282 -0.798238E-08 0.523E-04 0.50 22.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5670247 Eh change -0.1366699E-03 Eh gradient norm : 0.0051090 Eh/α predicted -0.9754826E-04 ( -28.62%) displ. norm : 0.3644396 α lambda -0.1645467E-03 maximum displ.: 0.1797211 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -131.2024231 -0.131202E+03 0.646E-02 0.50 0.0 T 2 -131.2021037 0.319491E-03 0.861E-02 0.51 1.0 T 3 -131.2023288 -0.225116E-03 0.476E-02 0.50 1.0 T 4 -131.2023159 0.128642E-04 0.525E-02 0.51 1.0 T 5 -131.2024662 -0.150304E-03 0.105E-02 0.50 1.1 T 6 -131.2024703 -0.409347E-05 0.368E-03 0.50 3.2 T 7 -131.2024704 -0.135664E-06 0.193E-03 0.50 6.1 T 8 -131.2024705 -0.377494E-07 0.158E-03 0.50 7.4 T 9 -131.2024705 -0.499084E-07 0.120E-03 0.50 9.8 T 10 -131.2024706 -0.433183E-07 0.760E-04 0.50 15.5 T 11 -131.2024706 -0.745774E-08 0.511E-04 0.50 23.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.018 sec * total energy : -129.5671472 Eh change -0.1225405E-03 Eh gradient norm : 0.0054002 Eh/α predicted -0.9320308E-04 ( -23.94%) displ. norm : 0.3469730 α lambda -0.1235493E-03 maximum displ.: 0.1767476 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -131.2028657 -0.131203E+03 0.588E-02 0.50 0.0 T 2 -131.2024472 0.418511E-03 0.828E-02 0.52 1.0 T 3 -131.2027790 -0.331831E-03 0.463E-02 0.50 1.0 T 4 -131.2028732 -0.941789E-04 0.407E-02 0.51 1.0 T 5 -131.2029138 -0.406327E-04 0.903E-03 0.51 1.3 T 6 -131.2029160 -0.218262E-05 0.331E-03 0.51 3.6 T 7 -131.2029162 -0.171952E-06 0.179E-03 0.51 6.6 T 8 -131.2029162 0.400007E-09 0.150E-03 0.50 7.9 T 9 -131.2029162 -0.312012E-07 0.117E-03 0.51 10.1 T 10 -131.2029163 -0.426151E-07 0.692E-04 0.50 17.0 T 11 -131.2029163 -0.591174E-08 0.463E-04 0.50 25.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.018 sec * total energy : -129.5672405 Eh change -0.9327689E-04 Eh gradient norm : 0.0036965 Eh/α predicted -0.6921553E-04 ( -25.80%) displ. norm : 0.3414114 α lambda -0.1105351E-03 maximum displ.: 0.1795932 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -131.2042298 -0.131204E+03 0.562E-02 0.50 0.0 T 2 -131.2037720 0.457849E-03 0.832E-02 0.52 1.0 T 3 -131.2041696 -0.397598E-03 0.432E-02 0.50 1.0 T 4 -131.2042623 -0.927297E-04 0.352E-02 0.51 1.0 T 5 -131.2042817 -0.194065E-04 0.834E-03 0.51 1.4 T 6 -131.2042837 -0.198964E-05 0.326E-03 0.51 3.6 T 7 -131.2042839 -0.167739E-06 0.164E-03 0.51 7.2 T 8 -131.2042839 -0.443549E-08 0.131E-03 0.51 9.0 T 9 -131.2042839 -0.116416E-07 0.112E-03 0.51 10.5 T 10 -131.2042839 -0.423818E-07 0.624E-04 0.51 18.9 T 11 -131.2042839 -0.527908E-08 0.461E-04 0.51 25.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5673238 Eh change -0.8327237E-04 Eh gradient norm : 0.0039056 Eh/α predicted -0.6171178E-04 ( -25.89%) displ. norm : 0.3730025 α lambda -0.1039072E-03 maximum displ.: 0.2001873 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -131.2035886 -0.131204E+03 0.632E-02 0.51 0.0 T 2 -131.2029523 0.636344E-03 0.954E-02 0.53 1.0 T 3 -131.2035380 -0.585734E-03 0.478E-02 0.51 1.0 T 4 -131.2036575 -0.119527E-03 0.367E-02 0.51 1.0 T 5 -131.2036658 -0.824275E-05 0.937E-03 0.51 1.3 T 6 -131.2036666 -0.875310E-06 0.454E-03 0.51 2.6 T 7 -131.2036672 -0.601255E-06 0.204E-03 0.51 5.8 T 8 -131.2036673 -0.817050E-07 0.146E-03 0.51 8.0 T 9 -131.2036673 -0.151723E-07 0.138E-03 0.51 8.5 T 10 -131.2036674 -0.467941E-07 0.886E-04 0.51 13.3 T 11 -131.2036674 -0.551952E-08 0.478E-04 0.51 24.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.019 sec * total energy : -129.5673967 Eh change -0.7293068E-04 Eh gradient norm : 0.0034988 Eh/α predicted -0.5918328E-04 ( -18.85%) displ. norm : 0.2618419 α lambda -0.7120231E-04 maximum displ.: 0.1442459 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -131.2043999 -0.131204E+03 0.457E-02 0.51 0.0 T 2 -131.2040847 0.315269E-03 0.670E-02 0.53 1.0 T 3 -131.2043746 -0.289918E-03 0.349E-02 0.51 1.0 T 4 -131.2044257 -0.511004E-04 0.293E-02 0.51 1.0 T 5 -131.2044389 -0.132595E-04 0.717E-03 0.51 1.6 T 6 -131.2044398 -0.843991E-06 0.292E-03 0.51 4.0 T 7 -131.2044401 -0.335709E-06 0.141E-03 0.51 8.3 T 8 -131.2044402 -0.306781E-07 0.111E-03 0.51 10.6 T 9 -131.2044402 -0.107189E-07 0.885E-04 0.51 13.3 T 10 -131.2044402 -0.968976E-08 0.547E-04 0.51 21.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.018 sec * total energy : -129.5674466 Eh change -0.4988506E-04 Eh gradient norm : 0.0029466 Eh/α predicted -0.3804441E-04 ( -23.74%) displ. norm : 0.1900596 α lambda -0.4276441E-04 maximum displ.: 0.1089644 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -131.2041329 -0.131204E+03 0.335E-02 0.51 0.0 T 2 -131.2039944 0.138535E-03 0.478E-02 0.52 1.0 T 3 -131.2041179 -0.123494E-03 0.253E-02 0.51 1.0 T 4 -131.2041407 -0.228148E-04 0.253E-02 0.52 1.0 T 5 -131.2041498 -0.909591E-05 0.511E-03 0.52 2.3 T 6 -131.2041510 -0.125360E-05 0.248E-03 0.52 4.8 T 7 -131.2041514 -0.409818E-06 0.126E-03 0.52 9.4 T 8 -131.2041515 -0.222649E-07 0.875E-04 0.52 13.5 T 9 -131.2041515 -0.894579E-08 0.687E-04 0.52 17.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.019 sec * total energy : -129.5674776 Eh change -0.3099624E-04 Eh gradient norm : 0.0021599 Eh/α predicted -0.2215851E-04 ( -28.51%) displ. norm : 0.1237059 α lambda -0.2725431E-04 maximum displ.: 0.0705085 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -131.2042460 -0.131204E+03 0.240E-02 0.52 0.0 T 2 -131.2042323 0.137331E-04 0.260E-02 0.52 1.0 T 3 -131.2042377 -0.538878E-05 0.177E-02 0.51 1.0 T 4 -131.2042269 0.107852E-04 0.205E-02 0.52 1.0 T 5 -131.2042485 -0.216354E-04 0.489E-03 0.52 2.4 T 6 -131.2042501 -0.160637E-05 0.174E-03 0.52 6.8 T 7 -131.2042503 -0.178746E-06 0.859E-04 0.52 13.7 T 8 -131.2042503 -0.105626E-07 0.538E-04 0.52 21.9 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.019 sec * total energy : -129.5674972 Eh change -0.1955315E-04 Eh gradient norm : 0.0019382 Eh/α predicted -0.1383606E-04 ( -29.24%) displ. norm : 0.1375618 α lambda -0.1862718E-04 maximum displ.: 0.0769105 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -131.2036284 -0.131204E+03 0.297E-02 0.51 0.0 T 2 -131.2036265 0.194058E-05 0.320E-02 0.52 1.0 T 3 -131.2036308 -0.433891E-05 0.163E-02 0.52 1.0 T 4 -131.2036292 0.160044E-05 0.107E-02 0.51 1.1 T 5 -131.2036308 -0.157233E-05 0.424E-03 0.52 2.8 T 6 -131.2036311 -0.351514E-06 0.222E-03 0.51 5.3 T 7 -131.2036314 -0.302807E-06 0.119E-03 0.52 9.9 T 8 -131.2036315 -0.569532E-07 0.704E-04 0.52 16.7 T 9 -131.2036315 -0.818838E-08 0.533E-04 0.52 22.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.019 sec * total energy : -129.5675130 Eh change -0.1588240E-04 Eh gradient norm : 0.0016842 Eh/α predicted -0.9394897E-05 ( -40.85%) displ. norm : 0.0581095 α lambda -0.9538321E-05 maximum displ.: 0.0302428 α in ANC's #8, #2, #14, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -131.2042600 -0.131204E+03 0.152E-02 0.51 0.0 T 2 -131.2042472 0.127929E-04 0.174E-02 0.51 1.0 T 3 -131.2042508 -0.366309E-05 0.131E-02 0.52 1.0 T 4 -131.2042552 -0.436301E-05 0.113E-02 0.51 1.0 T 5 -131.2042615 -0.634107E-05 0.197E-03 0.51 6.0 T 6 -131.2042616 -0.612660E-07 0.752E-04 0.51 15.7 T 7 -131.2042616 0.860069E-09 0.457E-04 0.51 25.8 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.019 sec * total energy : -129.5675226 Eh change -0.9522074E-05 Eh gradient norm : 0.0013635 Eh/α predicted -0.4777542E-05 ( -49.83%) displ. norm : 0.0681188 α lambda -0.1041170E-04 maximum displ.: 0.0307056 α in ANC's #8, #3, #15, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -131.2037850 -0.131204E+03 0.167E-02 0.51 0.0 T 2 -131.2037793 0.573560E-05 0.168E-02 0.51 1.0 T 3 -131.2037791 0.192636E-06 0.132E-02 0.51 1.0 T 4 -131.2037735 0.559390E-05 0.131E-02 0.51 1.0 T 5 -131.2037865 -0.129897E-04 0.397E-03 0.51 3.0 T 6 -131.2037872 -0.636816E-06 0.109E-03 0.51 10.8 T 7 -131.2037872 0.111035E-08 0.831E-04 0.51 14.2 T 8 -131.2037872 -0.157458E-07 0.548E-04 0.51 21.5 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.018 sec * total energy : -129.5675303 Eh change -0.7723640E-05 Eh gradient norm : 0.0013963 Eh/α predicted -0.5219583E-05 ( -32.42%) displ. norm : 0.0327710 α lambda -0.3492085E-05 maximum displ.: 0.0149668 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -131.2040919 -0.131204E+03 0.737E-03 0.51 0.0 T 2 -131.2040917 0.114896E-06 0.582E-03 0.51 2.0 T 3 -131.2040918 -0.707590E-07 0.551E-03 0.51 2.1 T 4 -131.2040917 0.137549E-06 0.331E-03 0.51 3.6 T 5 -131.2040919 -0.232841E-06 0.164E-03 0.51 7.2 T 6 -131.2040921 -0.189476E-06 0.587E-04 0.51 20.1 T 7 -131.2040921 -0.199317E-07 0.318E-04 0.51 37.0 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.019 sec * total energy : -129.5675341 Eh change -0.3797097E-05 Eh gradient norm : 0.0009487 Eh/α predicted -0.1751751E-05 ( -53.87%) displ. norm : 0.0425865 α lambda -0.3497336E-05 maximum displ.: 0.0237419 α in ANC's #1, #3, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 61 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0587273 Eh -36.8519 kcal/mol total RMSD : 1.5409458 a0 0.8154 Å total power (kW/mol): -2.5276802 (step) -24.8624 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.202 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.189 sec ( 3.053%) ANC generation ... 0 min, 0.009 sec ( 0.141%) coordinate transformation ... 0 min, 0.002 sec ( 0.038%) single point calculation ... 0 min, 5.963 sec ( 96.147%) optimization log ... 0 min, 0.015 sec ( 0.235%) hessian update ... 0 min, 0.002 sec ( 0.028%) rational function ... 0 min, 0.011 sec ( 0.181%) ================ final structure: ================ 72 xtb: 6.5.1 (b24c23e) N -3.22903101163604 -4.20375906886718 1.84492602245563 C -3.90017501375180 -5.07272180396660 0.89543075039474 C -4.17816394664619 -6.41948634064521 1.58091022438649 N -3.28102792608827 -6.52235135240102 2.73394348070068 C -3.64791289764191 -7.62660735569628 3.63970426675194 C -4.18142678634686 -7.00063926423223 4.94117022601824 N -4.85437688903115 -5.78810524852528 4.52899281328172 Mo -3.52685283806108 -4.41767487215312 3.79901899937149 N -1.75868839475475 -5.26625331391972 4.27747414359546 C -0.98915928943580 -6.17680741244374 3.45429528309244 C -1.88117635383999 -6.63302506839176 2.29908725736615 H -0.67004348434876 -7.03109854506468 4.06624744358609 H -0.09209923293022 -5.67899769592462 3.06560033664442 H -1.65136374900034 -7.66334188926039 2.00618455065157 H -1.70597612614545 -5.98929733913223 1.43675145337123 H -4.81848080641369 -7.68943847786297 5.49954392683522 H -3.35533198191771 -6.72794846756094 5.60805352061614 H -4.42754774563886 -8.23854195895625 3.17761761412401 H -2.78511331005097 -8.25838352579732 3.85097829854013 H -3.27228722947098 -5.22221013637725 0.00923336837759 H -4.84006293860074 -4.60654701506922 0.57008044087243 H -4.00694075742620 -7.24843333471211 0.88223235420681 H -5.21415603381872 -6.46540605032064 1.93291775881920 C -2.59466164707221 -3.12012289986272 1.35806144348418 C -2.48231040755859 -2.72440502201282 0.01072450527197 C -1.78398225578192 -1.58860472476420 -0.31510584126206 C -1.21167930223968 -0.78808920974131 0.68055345914134 C -1.31530393440821 -1.14088229921699 2.00088687471335 C -1.99143063449124 -2.32209390953851 2.36786800896713 N -2.24678418361439 -2.70409164562481 3.63994186876839 C -1.51430367282980 -2.15954538831844 4.63288160916095 C -0.12943325970014 -2.03326804982297 4.70073397027345 O 0.57018824207565 -1.51358418869981 5.54679568631234 Cl 0.75847031446254 -2.94143401670442 3.39499632844009 C -6.21449487167051 -5.82347426994141 4.37997063823414 C -6.97804259077700 -7.01248654264813 4.45532370990965 C -8.34089157796604 -7.02684659976206 4.27688327725287 C -9.04455680163085 -5.86047861585221 3.99492921171294 C -8.34869273738486 -4.67766247137359 3.90114416435236 C -6.96945278688868 -4.64775684978515 4.09904897496190 N -6.26890836288817 -3.42429350316751 4.01546396737667 C -6.81805575355652 -2.26128832629457 4.44066664433901 C -6.03518897850202 -1.10062391894647 4.44793485893460 O -4.88929371887909 -0.91032039939791 4.13372219502476 Cl -6.99981163131002 0.30979039644884 5.07187940032262 C -1.19906947641702 -4.88771358542878 5.43565737126594 C 0.11684400482306 -5.15677033192863 5.87800309746431 C 0.52596150655557 -4.72226637153361 7.10885845624173 C -0.33974784689312 -4.00264878906871 7.94850287804448 C -1.62674360823905 -3.74725868555013 7.56401451284844 C -2.09021455953339 -4.19499619135694 6.31062159340159 N -3.32092781463534 -4.00471885446241 5.79489818659506 C -4.38067080753203 -3.71414562397704 6.60605774337271 C -4.57749450530095 -4.27290627973366 7.85442253698425 O -3.99539802373322 -5.08651968134228 8.53763438149029 Cl -6.19009056507400 -3.64110435555410 8.53871200408643 H -2.95211289484237 -3.29416522518066 -0.77411408454977 H -1.69607729708771 -1.29035439455098 -1.34877050864315 H -0.70618827890498 0.12600681601469 0.40828429228854 H -0.92032951565330 -0.49713362954337 2.77399371828662 H -2.03818971628909 -1.83321395413443 5.52510557827739 H -6.49250108633575 -7.95672237464444 4.62996732740543 H -8.86678536171082 -7.96717947699934 4.33934800199350 H -10.11114968456078 -5.88139195172108 3.84343122436929 H -8.86127688206909 -3.76224201483905 3.65190285149860 H -7.81226803179455 -2.26697118998901 4.84379862825740 H 0.81518314301172 -5.66553132277595 5.23312877522613 H 1.53766273950051 -4.91000136854300 7.43580679377310 H 0.02491852230946 -3.62954840815951 8.89323486452253 H -2.28244711675586 -3.15965068071977 8.18959591554363 H -5.15952370568949 -3.09567528777730 6.19432029226520 N -5.09313484156480 -3.53349079421235 3.58914507793185 Bond Distances (Angstroems) --------------------------- N1-C2=1.4516 N1-Mo8=1.9882 N1-C24=1.3467 C2-N1=1.4516 C2-C3=1.5365 C2-H20=1.0963 C2-H21=1.0984 C3-C2=1.5365 C3-N4=1.4646 C3-H22=1.0976 C3-H23=1.0951 N4-C3=1.4646 N4-C5=1.4746 N4-Mo8=2.3716 N4-C11=1.4700 C5-N4=1.4746 C5-C6=1.5396 C5-H18=1.0935 C5-H19=1.0900 C6-C5=1.5396 C6-N7=1.4467 C6-H16=1.0918 C6-H17=1.0961 N7-C6=1.4467 N7-Mo8=2.0429 N7-C35=1.3687 Mo8-N1=1.9882 Mo8-N4=2.3716 Mo8-N7=2.0429 Mo8-N9=2.0188 Mo8-N30=2.1448 Mo8-N52=2.0485 Mo8-N72=1.8108 N9-Mo8=2.0188 N9-C10=1.4488 N9-C46=1.3408 C10-N9=1.4488 C10-C11=1.5292 C10-H12=1.0982 C10-H13=1.0971 C11-N4=1.4700 C11-C10=1.5292 C11-H14=1.0955 C11-H15=1.0903 H12-C10=1.0982 H13-C10=1.0971 H14-C11=1.0955 H15-C11=1.0903 H16-C6=1.0918 H17-C6=1.0961 H18-C5=1.0935 H19-C5=1.0900 H20-C2=1.0963 H21-C2=1.0984 H22-C3=1.0976 H23-C3=1.0951 C24-N1=1.3467 C24-C25=1.4087 C24-C29=1.4214 C25-C24=1.4087 C25-C26=1.3725 C25-H57=1.0776 C26-C25=1.3725 C26-C27=1.3999 C26-H58=1.0794 C27-C26=1.3999 C27-C28=1.3706 C27-H59=1.0795 C28-C27=1.3706 C28-C29=1.4096 C28-H60=1.0808 C29-C24=1.4214 C29-C28=1.4096 C29-N30=1.3525 N30-Mo8=2.1448 N30-C29=1.3525 N30-C31=1.3487 C31-N30=1.3487 C31-C32=1.3923 C31-H61=1.0849 C32-C31=1.3923 C32-O33=1.2146 C32-Cl34=1.8216 O33-C32=1.2146 Cl34-C32=1.8216 C35-N7=1.3687 C35-C36=1.4151 C35-C40=1.4252 C36-C35=1.4151 C36-C37=1.3746 C36-H62=1.0760 C37-C36=1.3746 C37-C38=1.3911 C37-H63=1.0792 C38-C37=1.3911 C38-C39=1.3755 C38-H64=1.0775 C39-C38=1.3755 C39-C40=1.3937 C39-H65=1.0784 C40-C35=1.4252 C40-C39=1.3937 C40-N41=1.4123 N41-C40=1.4123 N41-C42=1.3546 N41-N72=1.2554 C42-N41=1.3546 C42-C43=1.4000 C42-H66=1.0728 C43-C42=1.4000 C43-O44=1.2033 C43-Cl45=1.8191 O44-C43=1.2033 Cl45-C43=1.8191 C46-N9=1.3408 C46-C47=1.4141 C46-C51=1.4281 C47-C46=1.4141 C47-C48=1.3679 C47-H67=1.0781 C48-C47=1.3679 C48-C49=1.4044 C48-H68=1.0797 C49-C48=1.4044 C49-C50=1.3673 C49-H69=1.0792 C50-C49=1.3673 C50-C51=1.4094 C50-H70=1.0801 C51-C46=1.4281 C51-C50=1.4094 C51-N52=1.3479 N52-Mo8=2.0485 N52-C51=1.3479 N52-C53=1.3658 C53-N52=1.3658 C53-C54=1.3818 C53-H71=1.0764 C54-C53=1.3818 C54-O55=1.2114 C54-Cl56=1.8622 O55-C54=1.2114 Cl56-C54=1.8622 H57-C25=1.0776 H58-C26=1.0794 H59-C27=1.0795 H60-C28=1.0808 H61-C31=1.0849 H62-C36=1.0760 H63-C37=1.0792 H64-C38=1.0775 H65-C39=1.0784 H66-C42=1.0728 H67-C47=1.0781 H68-C48=1.0797 H69-C49=1.0792 H70-C50=1.0801 H71-C53=1.0764 N72-Mo8=1.8108 N72-N41=1.2554 C H Rav=1.0859 sigma=0.0086 Rmin=1.0728 Rmax=1.0984 27 C C Rav=1.4137 sigma=0.0493 Rmin=1.3673 Rmax=1.5396 24 N C Rav=1.3996 sigma=0.0517 Rmin=1.3408 Rmax=1.4746 15 N N Rav=1.2554 sigma=0.0000 Rmin=1.2554 Rmax=1.2554 1 O C Rav=1.2098 sigma=0.0048 Rmin=1.2033 Rmax=1.2146 3 Cl C Rav=1.8343 sigma=0.0198 Rmin=1.8191 Rmax=1.8622 3 Mo N Rav=2.0608 sigma=0.1575 Rmin=1.8108 Rmax=2.3716 7 selected bond angles (degree) -------------------- Mo8-N1-C2=120.61 C24-N1-C2=117.58 C24-N1-Mo8=120.83 C3-C2-N1=108.45 H20-C2-N1=110.22 H20-C2-C3=110.16 H21-C2-N1=109.59 H21-C2-C3=110.45 H21-C2-H20=107.97 N4-C3-C2=107.58 H22-C3-C2=110.47 H22-C3-N4=110.64 H23-C3-C2=110.57 H23-C3-N4=108.87 H23-C3-H22=108.69 C5-N4-C3=112.57 Mo8-N4-C3=103.16 Mo8-N4-C5=111.28 C11-N4-C3=110.84 C11-N4-C5=111.24 C11-N4-Mo8=107.36 C6-C5-N4=107.52 H18-C5-N4=109.69 H18-C5-C6=109.74 H19-C5-N4=110.86 H19-C5-C6=110.25 H19-C5-H18=108.78 N7-C6-C5=105.14 H16-C6-C5=112.21 H16-C6-N7=113.77 H17-C6-C5=110.75 H17-C6-N7=108.38 H17-C6-H16=106.59 Mo8-N7-C6=111.21 C35-N7-C6=118.14 C35-N7-Mo8=128.62 N4-Mo8-N1= 68.81 N7-Mo8-N1=121.38 N7-Mo8-N4= 68.44 N9-Mo8-N1= 98.45 N9-Mo8-N4= 69.06 N9-Mo8-N7=101.68 N30-Mo8-N1= 75.63 N30-Mo8-N4=127.87 N30-Mo8-N7=161.86 N30-Mo8-N9= 80.25 N52-Mo8-N1=157.05 N52-Mo8-N4=127.30 N52-Mo8-N7= 81.51 N52-Mo8-N9= 76.45 N52-Mo8-N30= 81.44 N72-Mo8-N1= 87.89 N72-Mo8-N4=118.09 N72-Mo8-N7= 78.87 N72-Mo8-N9=172.01 N72-Mo8-N30= 96.75 N72-Mo8-N52= 95.82 C10-N9-Mo8=126.49 C46-N9-Mo8=116.85 C46-N9-C10=116.52 C11-C10-N9=107.87 H12-C10-N9=109.06 H12-C10-C11=111.00 H13-C10-N9=110.51 H13-C10-C11=110.16 H13-C10-H12=108.23 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=332.04 C3-C2-N1-C24=163.27 H20-C2-N1-Mo8=211.36 H20-C2-N1-C24= 42.60 H21-C2-N1-Mo8= 92.68 H21-C2-N1-C24=283.91 N4-C3-C2-N1=340.37 N4-C3-C2-H20=101.07 N4-C3-C2-H21=220.26 H22-C3-C2-N1=219.50 H22-C3-C2-H20=340.21 H22-C3-C2-H21= 99.39 H23-C3-C2-N1= 99.14 H23-C3-C2-H20=219.84 H23-C3-C2-H21=339.03 C5-N4-C3-C2=167.52 C5-N4-C3-H22=288.28 C5-N4-C3-H23= 47.67 Mo8-N4-C3-C2= 47.47 Mo8-N4-C3-H22=168.23 Mo8-N4-C3-H23=287.62 C11-N4-C3-C2=292.83 C11-N4-C3-H22= 53.59 C11-N4-C3-H23=172.98 C6-C5-N4-C3=249.45 C6-C5-N4-Mo8= 4.69 C6-C5-N4-C11=124.36 H18-C5-N4-C3= 8.72 H18-C5-N4-Mo8=123.97 H18-C5-N4-C11=243.63 H19-C5-N4-C3=128.87 H19-C5-N4-Mo8=244.12 H19-C5-N4-C11= 3.78 N7-C6-C5-N4= 33.74 N7-C6-C5-H18=274.49 N7-C6-C5-H19=154.70 H16-C6-C5-N4=157.89 H16-C6-C5-H18= 38.65 H16-C6-C5-H19=278.86 H17-C6-C5-N4=276.87 H17-C6-C5-H18=157.63 H17-C6-C5-H19= 37.84 Mo8-N7-C6-C5=292.82 Mo8-N7-C6-H16=169.65 Mo8-N7-C6-H17= 51.28 C35-N7-C6-C5= 98.01 C35-N7-C6-H16=334.85 C35-N7-C6-H17=216.48 N4-Mo8-N1-C2= 42.35 N4-Mo8-N1-C24=210.75 N7-Mo8-N1-C2=356.63 N7-Mo8-N1-C24=165.03 N9-Mo8-N1-C2=105.92 N9-Mo8-N1-C24=274.32 N30-Mo8-N1-C2=183.52 N30-Mo8-N1-C24=351.92 N52-Mo8-N1-C2=181.07 N52-Mo8-N1-C24=349.46 N72-Mo8-N1-C2=281.04 N72-Mo8-N1-C24= 89.44 N1-Mo8-N4-C3=311.98 N1-Mo8-N4-C5=191.04 N1-Mo8-N4-C11= 69.10 N7-Mo8-N4-C3= 90.89 N7-Mo8-N4-C5=329.95 N7-Mo8-N4-C11=208.01 N9-Mo8-N4-C3=203.49 N9-Mo8-N4-C5= 82.56 N9-Mo8-N4-C11=320.61 N30-Mo8-N4-C3=261.68 N30-Mo8-N4-C5=140.74 N30-Mo8-N4-C11= 18.80 N52-Mo8-N4-C3=150.85 N52-Mo8-N4-C5= 29.92 N52-Mo8-N4-C11=267.97 N72-Mo8-N4-C3= 27.40 N72-Mo8-N4-C5=266.46 N72-Mo8-N4-C11=144.52 N1-Mo8-N7-C6= 98.10 N1-Mo8-N7-C35=294.86 N4-Mo8-N7-C6= 52.23 N4-Mo8-N7-C35=248.99 N9-Mo8-N7-C6=350.53 N9-Mo8-N7-C35=187.29 N30-Mo8-N7-C6=256.18 N30-Mo8-N7-C35= 92.94 N52-Mo8-N7-C6=276.35 N52-Mo8-N7-C35=113.11 N72-Mo8-N7-C6=178.66 N72-Mo8-N7-C35= 15.42 C10-N9-Mo8-N1=325.82 C10-N9-Mo8-N4= 29.19 C10-N9-Mo8-N7= 90.45 C10-N9-Mo8-N30=252.09 C10-N9-Mo8-N52=168.63 C10-N9-Mo8-N72=183.57 C46-N9-Mo8-N1=141.40 C46-N9-Mo8-N4=204.78 C46-N9-Mo8-N7=266.03 C46-N9-Mo8-N30= 67.67 C46-N9-Mo8-N52=344.21 C46-N9-Mo8-N72=359.16 C11-C10-N9-Mo8=347.54 C11-C10-N9-C46=171.95 H12-C10-N9-Mo8=226.89 H12-C10-N9-C46= 51.29 H13-C10-N9-Mo8=108.03 H13-C10-N9-C46=292.44 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 231 : : # atomic orbitals 227 : : # shells 121 : : # electrons 232 : : 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 -131.2040921 -0.131204E+03 0.228E-04 0.51 0.0 T 2 -131.2040921 0.164817E-09 0.268E-04 0.51 44.0 T 3 -131.2040921 -0.879908E-09 0.173E-04 0.51 68.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0650991 -28.9828 ... ... ... ... 110 2.0000 -0.4057816 -11.0419 111 2.0000 -0.4052968 -11.0287 112 2.0000 -0.4012581 -10.9188 113 2.0000 -0.3892189 -10.5912 114 2.0000 -0.3778003 -10.2805 115 2.0000 -0.3753749 -10.2145 116 1.9999 -0.3515516 -9.5662 (HOMO) 117 0.0001 -0.3327253 -9.0539 (LUMO) 118 0.0000 -0.3292181 -8.9585 119 -0.2975435 -8.0966 120 -0.2830901 -7.7033 121 -0.2625004 -7.1430 ... ... ... 227 1.5956562 43.4200 ------------------------------------------------------------- HL-Gap 0.0188263 Eh 0.5123 eV Fermi-level -0.3421501 Eh -9.3104 eV SCC (total) 0 d, 0 h, 0 min, 0.045 sec SCC setup ... 0 min, 0.001 sec ( 2.395%) Dispersion ... 0 min, 0.001 sec ( 1.219%) classical contributions ... 0 min, 0.000 sec ( 0.158%) integral evaluation ... 0 min, 0.005 sec ( 12.009%) iterations ... 0 min, 0.019 sec ( 41.174%) molecular gradient ... 0 min, 0.019 sec ( 41.386%) printout ... 0 min, 0.001 sec ( 1.602%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.567534078277 Eh :: :: total w/o Gsasa/hb -129.532713793269 Eh :: :: gradient norm 0.000949579665 Eh/a0 :: :: HOMO-LUMO gap 0.512289451374 eV :: ::.................................................:: :: SCC energy -131.204092114571 Eh :: :: -> isotropic ES 0.230591686230 Eh :: :: -> anisotropic ES -0.013035952602 Eh :: :: -> anisotropic XC 0.048192943598 Eh :: :: -> dispersion -0.136269987961 Eh :: :: -> Gsolv -0.090129218949 Eh :: :: -> Gelec -0.055308933942 Eh :: :: -> Gsasa -0.039344164879 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.629494529842 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000125 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00095 estimated CPU time 21.70 min estimated wall time 1.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 16.08 20.16 26.75 31.04 34.46 40.49 eigval : 50.97 60.42 64.20 67.38 70.72 73.11 eigval : 78.51 80.74 93.52 112.75 124.89 133.20 eigval : 143.64 151.92 157.42 170.52 171.90 174.08 eigval : 189.41 202.69 206.28 212.25 226.17 230.92 eigval : 243.05 251.01 258.68 272.57 278.71 287.78 eigval : 295.17 302.88 318.27 329.03 355.19 361.83 eigval : 376.79 379.97 390.33 396.08 398.15 406.70 eigval : 410.41 417.37 420.18 430.83 452.86 459.50 eigval : 469.53 481.76 499.43 499.56 502.57 506.51 eigval : 510.01 513.08 521.00 532.56 541.31 552.75 eigval : 562.29 569.74 574.55 577.33 588.07 590.42 eigval : 608.13 616.11 621.27 633.29 650.70 680.45 eigval : 681.50 685.50 691.95 694.78 716.87 726.55 eigval : 750.31 760.39 767.03 770.23 775.67 798.76 eigval : 821.84 836.99 843.64 852.97 853.56 856.70 eigval : 865.53 875.11 881.51 890.94 901.59 903.12 eigval : 908.01 912.22 919.82 920.64 920.82 937.66 eigval : 982.74 994.20 1027.28 1047.05 1052.13 1060.36 eigval : 1075.97 1077.24 1078.82 1080.74 1085.06 1094.12 eigval : 1100.99 1102.58 1110.62 1124.18 1126.63 1138.39 eigval : 1148.06 1156.45 1167.20 1172.39 1176.48 1179.19 eigval : 1182.82 1185.28 1188.85 1196.24 1200.60 1211.44 eigval : 1215.12 1223.81 1238.68 1240.15 1251.30 1256.66 eigval : 1275.27 1297.09 1301.58 1309.89 1311.58 1314.94 eigval : 1320.75 1320.88 1324.34 1331.56 1334.72 1336.44 eigval : 1346.70 1352.44 1366.79 1380.23 1387.92 1410.71 eigval : 1421.76 1426.96 1428.02 1444.10 1448.85 1457.03 eigval : 1457.26 1467.30 1471.63 1479.34 1498.91 1509.72 eigval : 1528.18 1533.38 1537.84 1572.92 1581.85 1583.99 eigval : 1663.91 1712.58 1727.93 2891.97 2892.49 2912.32 eigval : 2918.08 2921.17 2923.22 2933.67 2947.51 2964.08 eigval : 2975.80 2998.32 3007.96 3016.86 3073.03 3080.38 eigval : 3085.53 3085.67 3093.84 3095.61 3097.15 3102.98 eigval : 3109.72 3110.05 3116.51 3121.39 3129.05 3163.78 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0650990 -28.9828 ... ... ... ... 104 2.0000 -0.4286186 -11.6633 105 2.0000 -0.4280156 -11.6469 106 2.0000 -0.4228383 -11.5060 107 2.0000 -0.4226977 -11.5022 108 2.0000 -0.4198569 -11.4249 109 2.0000 -0.4187720 -11.3954 110 2.0000 -0.4057821 -11.0419 111 2.0000 -0.4052977 -11.0287 112 2.0000 -0.4012590 -10.9188 113 2.0000 -0.3892195 -10.5912 114 2.0000 -0.3778012 -10.2805 115 2.0000 -0.3753759 -10.2145 116 1.9999 -0.3515521 -9.5662 (HOMO) 117 0.0001 -0.3327264 -9.0539 (LUMO) 118 0.0000 -0.3292187 -8.9585 119 -0.2975443 -8.0966 120 -0.2830910 -7.7033 121 -0.2625013 -7.1430 122 -0.2460635 -6.6957 123 -0.2371169 -6.4523 124 -0.2315571 -6.3010 125 -0.2276385 -6.1944 126 -0.2193791 -5.9696 127 -0.2185997 -5.9484 ... ... ... 227 1.5956554 43.4200 ------------------------------------------------------------- HL-Gap 0.0188258 Eh 0.5123 eV Fermi-level -0.3421510 Eh -9.3104 eV # Z covCN q C6AA α(0) 1 7 N 2.697 -0.206 25.470 7.495 2 6 C 3.828 -0.008 20.698 6.473 3 6 C 3.803 -0.026 21.039 6.530 4 7 N 3.438 -0.098 23.155 7.147 5 6 C 3.769 -0.027 21.085 6.544 6 6 C 3.897 0.001 20.514 6.438 7 7 N 2.681 -0.242 26.320 7.620 8 42 Mo 6.886 0.637 355.559 38.783 9 7 N 2.694 -0.240 26.259 7.611 10 6 C 3.789 0.007 20.476 6.445 11 6 C 3.783 -0.025 21.034 6.533 12 1 H 0.923 0.070 2.088 2.260 13 1 H 0.924 0.081 1.965 2.192 14 1 H 0.924 0.097 1.812 2.105 15 1 H 0.924 0.093 1.846 2.125 16 1 H 0.924 0.084 1.941 2.178 17 1 H 0.924 0.072 2.063 2.246 18 1 H 0.924 0.099 1.794 2.094 19 1 H 0.925 0.100 1.786 2.090 20 1 H 0.924 0.093 1.848 2.126 21 1 H 0.923 0.098 1.801 2.098 22 1 H 0.924 0.105 1.743 2.065 23 1 H 0.924 0.097 1.811 2.105 24 6 C 3.060 0.073 26.305 8.411 25 6 C 2.912 -0.050 29.254 8.869 26 6 C 2.917 -0.027 28.683 8.782 27 6 C 2.915 -0.030 28.751 8.793 28 6 C 2.914 -0.031 28.768 8.795 29 6 C 3.057 0.082 26.125 8.382 30 7 N 2.669 -0.114 23.481 7.197 31 6 C 2.920 -0.002 28.074 8.689 32 6 C 2.722 0.272 22.393 7.747 33 8 O 0.873 -0.459 22.893 6.415 34 17 Cl 0.937 -0.265 107.588 15.869 35 6 C 2.940 0.081 26.192 8.394 36 6 C 2.922 -0.048 29.198 8.861 37 6 C 2.917 -0.018 28.469 8.750 38 6 C 2.916 -0.030 28.761 8.794 39 6 C 2.918 -0.028 28.712 8.787 40 6 C 2.970 0.004 27.930 8.669 41 7 N 2.896 0.230 17.490 6.211 42 6 C 2.910 -0.085 30.123 9.000 43 6 C 2.729 0.298 21.936 7.668 44 8 O 0.869 -0.372 21.118 6.162 45 17 Cl 0.953 -0.267 107.668 15.875 46 6 C 3.098 0.080 26.106 8.373 47 6 C 2.911 -0.053 29.315 8.878 48 6 C 2.916 -0.026 28.648 8.777 49 6 C 2.916 -0.031 28.769 8.795 50 6 C 2.912 -0.035 28.868 8.810 51 6 C 3.089 0.076 26.197 8.390 52 7 N 2.690 -0.128 23.779 7.242 53 6 C 2.971 -0.032 28.788 8.801 54 6 C 2.717 0.273 22.388 7.745 55 8 O 0.866 -0.440 22.488 6.358 56 17 Cl 0.947 -0.341 110.152 16.057 57 1 H 0.926 0.067 2.117 2.275 58 1 H 0.926 0.058 2.219 2.329 59 1 H 0.926 0.047 2.362 2.403 60 1 H 0.926 0.025 2.663 2.552 61 1 H 0.925 0.059 2.210 2.325 62 1 H 0.926 0.072 2.068 2.249 63 1 H 0.926 0.069 2.099 2.266 64 1 H 0.926 0.065 2.142 2.289 65 1 H 0.926 0.065 2.137 2.286 66 1 H 0.926 0.091 1.873 2.140 67 1 H 0.926 0.058 2.219 2.329 68 1 H 0.926 0.050 2.317 2.380 69 1 H 0.926 0.043 2.403 2.424 70 1 H 0.926 0.029 2.602 2.523 71 1 H 0.926 0.064 2.151 2.293 72 7 N 1.910 -0.281 28.143 7.865 Mol. C6AA /au·bohr⁶ : 86799.735702 Mol. C8AA /au·bohr⁸ : 2575390.322359 Mol. α(0) /au : 469.577318 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 3.458 -- 24 C 1.258 2 C 0.991 8 Mo 0.879 2 6 C 3.968 -- 1 N 0.991 3 C 0.982 20 H 0.950 21 H 0.936 3 6 C 3.957 -- 2 C 0.982 4 N 0.971 22 H 0.957 23 H 0.944 4 7 N 3.517 -- 3 C 0.971 11 C 0.967 5 C 0.966 8 Mo 0.462 5 6 C 3.951 -- 6 C 0.971 4 N 0.966 18 H 0.960 19 H 0.960 6 6 C 3.973 -- 7 N 0.997 5 C 0.971 16 H 0.952 17 H 0.931 7 7 N 3.415 -- 35 C 1.225 6 C 0.997 8 Mo 0.821 8 42 Mo 7.063 -- 72 N 1.363 1 N 0.879 7 N 0.821 52 N 0.746 9 N 0.718 30 N 0.642 4 N 0.462 9 7 N 3.405 -- 46 C 1.311 10 C 0.998 8 Mo 0.718 10 6 C 3.975 -- 9 N 0.998 11 C 0.990 12 H 0.955 13 H 0.946 11 6 C 3.957 -- 10 C 0.990 4 N 0.967 14 H 0.958 15 H 0.950 12 1 H 0.989 -- 10 C 0.955 13 1 H 0.989 -- 10 C 0.946 14 1 H 0.988 -- 11 C 0.958 15 1 H 0.991 -- 11 C 0.950 16 1 H 0.991 -- 6 C 0.952 17 1 H 0.993 -- 6 C 0.931 18 1 H 0.990 -- 5 C 0.960 19 1 H 0.989 -- 5 C 0.960 20 1 H 0.986 -- 2 C 0.950 21 1 H 0.986 -- 2 C 0.936 22 1 H 0.987 -- 3 C 0.957 23 1 H 0.990 -- 3 C 0.944 24 6 C 3.949 -- 25 C 1.276 1 N 1.258 29 C 1.170 25 6 C 3.972 -- 26 C 1.521 24 C 1.276 57 H 0.960 28 C 0.105 26 6 C 3.952 -- 25 C 1.521 27 C 1.331 58 H 0.969 27 6 C 3.959 -- 28 C 1.529 26 C 1.331 59 H 0.969 28 6 C 3.972 -- 27 C 1.529 29 C 1.273 60 H 0.964 25 C 0.105 29 6 C 3.964 -- 28 C 1.273 30 N 1.240 24 C 1.170 30 7 N 3.515 -- 31 C 1.268 29 C 1.240 8 Mo 0.642 31 6 C 3.941 -- 32 C 1.296 30 N 1.268 61 H 0.919 32 6 C 3.896 -- 33 O 1.658 31 C 1.296 34 Cl 0.804 33 8 O 1.977 -- 32 C 1.658 34 Cl 0.134 34 17 Cl 1.032 -- 32 C 0.804 33 O 0.134 35 6 C 3.968 -- 36 C 1.282 40 C 1.235 7 N 1.225 36 6 C 3.973 -- 37 C 1.505 35 C 1.282 62 H 0.954 39 C 0.105 37 6 C 3.976 -- 36 C 1.505 38 C 1.373 63 H 0.966 38 6 C 3.957 -- 39 C 1.475 37 C 1.373 64 H 0.967 39 6 C 3.979 -- 38 C 1.475 40 C 1.364 65 H 0.960 36 C 0.105 40 6 C 3.920 -- 39 C 1.364 35 C 1.235 41 N 0.991 41 7 N 3.788 -- 72 N 1.394 42 C 1.217 40 C 0.991 42 6 C 3.882 -- 43 C 1.268 41 N 1.217 66 H 0.958 72 N 0.154 43 6 C 3.913 -- 44 O 1.733 42 C 1.268 45 Cl 0.827 44 8 O 2.140 -- 43 C 1.733 45 Cl 0.146 45 17 Cl 1.029 -- 43 C 0.827 44 O 0.146 46 6 C 3.969 -- 9 N 1.311 47 C 1.249 51 C 1.148 47 6 C 3.980 -- 48 C 1.552 46 C 1.249 67 H 0.962 50 C 0.109 48 6 C 3.975 -- 47 C 1.552 49 C 1.308 68 H 0.969 49 6 C 3.982 -- 50 C 1.548 48 C 1.308 69 H 0.970 50 6 C 3.981 -- 49 C 1.548 51 C 1.264 70 H 0.964 47 C 0.109 51 6 C 3.972 -- 50 C 1.264 52 N 1.247 46 C 1.148 52 7 N 3.539 -- 51 C 1.247 53 C 1.193 8 Mo 0.746 53 6 C 3.907 -- 54 C 1.348 52 N 1.193 71 H 0.931 55 O 0.120 54 6 C 3.895 -- 55 O 1.669 53 C 1.348 56 Cl 0.750 55 8 O 2.026 -- 54 C 1.669 56 Cl 0.138 53 C 0.120 56 17 Cl 0.939 -- 54 C 0.750 55 O 0.138 57 1 H 0.995 -- 25 C 0.960 58 1 H 0.996 -- 26 C 0.969 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.999 -- 28 C 0.964 61 1 H 0.995 -- 31 C 0.919 62 1 H 0.994 -- 36 C 0.954 63 1 H 0.994 -- 37 C 0.966 64 1 H 0.994 -- 38 C 0.967 65 1 H 0.994 -- 39 C 0.960 66 1 H 0.991 -- 42 C 0.958 67 1 H 0.996 -- 47 C 0.962 68 1 H 0.997 -- 48 C 0.969 69 1 H 0.997 -- 49 C 0.970 70 1 H 0.998 -- 50 C 0.964 71 1 H 0.994 -- 53 C 0.931 72 7 N 3.302 -- 41 N 1.394 8 Mo 1.363 42 C 0.154 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.944 -8.131 -8.208 full: -1.575 -7.167 -7.168 26.072 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 23.861 106.721 192.772 75.835 5.230 -216.632 q+dip: 17.065 93.156 174.880 70.990 7.454 -191.945 full: 15.365 91.840 175.536 69.795 7.368 -190.901 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 749.9069190 center of mass at/Å : -3.5695248 -3.9155383 4.3131915 moments of inertia/u·Å² : 0.5794610E+04 0.7696968E+04 0.8058705E+04 rotational constants/cm⁻¹ : 0.2909192E-02 0.2190165E-02 0.2091854E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4515758 2 6 C 3 6 C 1.5365335 3 6 C 4 7 N 1.4645547 4 7 N 5 6 C 1.4745809 5 6 C 6 6 C 1.5395737 6 6 C 7 7 N 1.4467174 1 7 N 8 42 Mo 1.9881997 7 7 N 8 42 Mo 2.0428563 8 42 Mo 9 7 N 2.0187647 9 7 N 10 6 C 1.4487607 4 7 N 11 6 C 1.4700114 10 6 C 11 6 C 1.5291615 10 6 C 12 1 H 1.0982413 10 6 C 13 1 H 1.0970940 11 6 C 14 1 H 1.0955176 11 6 C 15 1 H 1.0902769 6 6 C 16 1 H 1.0918166 6 6 C 17 1 H 1.0961416 5 6 C 18 1 H 1.0935350 5 6 C 19 1 H 1.0900464 2 6 C 20 1 H 1.0963284 2 6 C 21 1 H 1.0984358 3 6 C 22 1 H 1.0975525 3 6 C 23 1 H 1.0951245 1 7 N 24 6 C 1.3467477 24 6 C 25 6 C 1.4087344 25 6 C 26 6 C 1.3725415 26 6 C 27 6 C 1.3998906 27 6 C 28 6 C 1.3705771 24 6 C 29 6 C 1.4214245 28 6 C 29 6 C 1.4096396 8 42 Mo 30 7 N 2.1448193 (max) 29 6 C 30 7 N 1.3525162 30 7 N 31 6 C 1.3486986 31 6 C 32 6 C 1.3922702 32 6 C 33 8 O 1.2146449 7 7 N 35 6 C 1.3687147 35 6 C 36 6 C 1.4150738 36 6 C 37 6 C 1.3745563 37 6 C 38 6 C 1.3910634 38 6 C 39 6 C 1.3755278 35 6 C 40 6 C 1.4251983 39 6 C 40 6 C 1.3936871 40 6 C 41 7 N 1.4123073 41 7 N 42 6 C 1.3546001 42 6 C 43 6 C 1.4000269 43 6 C 44 8 O 1.2033375 9 7 N 46 6 C 1.3408409 46 6 C 47 6 C 1.4141039 47 6 C 48 6 C 1.3679094 48 6 C 49 6 C 1.4043879 49 6 C 50 6 C 1.3672651 46 6 C 51 6 C 1.4281315 50 6 C 51 6 C 1.4093503 8 42 Mo 52 7 N 2.0485293 51 6 C 52 7 N 1.3478989 52 7 N 53 6 C 1.3658214 53 6 C 54 6 C 1.3817988 54 6 C 55 8 O 1.2114379 25 6 C 57 1 H 1.0776423 26 6 C 58 1 H 1.0794181 27 6 C 59 1 H 1.0794552 28 6 C 60 1 H 1.0807921 31 6 C 61 1 H 1.0849021 36 6 C 62 1 H 1.0760262 37 6 C 63 1 H 1.0792091 38 6 C 64 1 H 1.0775016 39 6 C 65 1 H 1.0783592 42 6 C 66 1 H 1.0728495 (min) 47 6 C 67 1 H 1.0781365 48 6 C 68 1 H 1.0796663 49 6 C 69 1 H 1.0792146 50 6 C 70 1 H 1.0800845 53 6 C 71 1 H 1.0764039 8 42 Mo 72 7 N 1.8108198 41 7 N 72 7 N 1.2554344 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0859175 1.0984358 1.0728495 6 C 6 C 24 1.4136845 1.5395737 1.3672651 6 C 7 N 15 1.3996231 1.4745809 1.3408409 7 N 7 N 1 1.2554344 1.2554344 1.2554344 6 C 8 O 3 1.2098068 1.2146449 1.2033375 7 N 42 Mo 6 2.0089982 2.1448193 1.8108198 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 16.08 20.16 26.75 31.04 34.46 40.49 eigval : 50.97 60.42 64.20 67.38 70.72 73.11 eigval : 78.51 80.74 93.52 112.75 124.89 133.20 eigval : 143.64 151.92 157.42 170.52 171.90 174.08 eigval : 189.41 202.69 206.28 212.25 226.17 230.92 eigval : 243.05 251.01 258.68 272.57 278.71 287.78 eigval : 295.17 302.88 318.27 329.03 355.19 361.83 eigval : 376.79 379.97 390.33 396.08 398.15 406.70 eigval : 410.41 417.37 420.18 430.83 452.86 459.50 eigval : 469.53 481.76 499.43 499.56 502.57 506.51 eigval : 510.01 513.08 521.00 532.56 541.31 552.75 eigval : 562.29 569.74 574.55 577.33 588.07 590.42 eigval : 608.13 616.11 621.27 633.29 650.70 680.45 eigval : 681.50 685.50 691.95 694.78 716.87 726.55 eigval : 750.31 760.39 767.03 770.23 775.67 798.76 eigval : 821.84 836.99 843.64 852.97 853.56 856.70 eigval : 865.53 875.11 881.51 890.94 901.59 903.12 eigval : 908.01 912.22 919.82 920.64 920.82 937.66 eigval : 982.74 994.20 1027.28 1047.05 1052.13 1060.36 eigval : 1075.97 1077.24 1078.82 1080.74 1085.06 1094.12 eigval : 1100.99 1102.58 1110.62 1124.18 1126.63 1138.39 eigval : 1148.06 1156.45 1167.20 1172.39 1176.48 1179.19 eigval : 1182.82 1185.28 1188.85 1196.24 1200.60 1211.44 eigval : 1215.12 1223.81 1238.68 1240.15 1251.30 1256.66 eigval : 1275.27 1297.09 1301.58 1309.89 1311.58 1314.94 eigval : 1320.75 1320.88 1324.34 1331.56 1334.72 1336.44 eigval : 1346.70 1352.44 1366.79 1380.23 1387.92 1410.71 eigval : 1421.76 1426.96 1428.02 1444.10 1448.85 1457.03 eigval : 1457.26 1467.30 1471.63 1479.34 1498.91 1509.72 eigval : 1528.18 1533.38 1537.84 1572.92 1581.85 1583.99 eigval : 1663.91 1712.58 1727.93 2891.97 2892.49 2912.32 eigval : 2918.08 2921.17 2923.22 2933.67 2947.51 2964.08 eigval : 2975.80 2998.32 3007.96 3016.86 3073.03 3080.38 eigval : 3085.53 3085.67 3093.84 3095.61 3097.15 3102.98 eigval : 3109.72 3110.05 3116.51 3121.39 3129.05 3163.78 reduced masses (amu) 1: 25.58 2: 16.36 3: 24.78 4: 20.23 5: 20.20 6: 25.43 7: 19.15 8: 24.65 9: 20.50 10: 28.16 11: 22.49 12: 19.51 13: 23.83 14: 19.08 15: 15.92 16: 20.34 17: 20.45 18: 15.30 19: 23.74 20: 18.61 21: 14.53 22: 14.87 23: 16.88 24: 15.35 25: 15.99 26: 15.35 27: 19.60 28: 13.83 29: 15.04 30: 16.64 31: 16.19 32: 14.07 33: 23.99 34: 13.69 35: 21.05 36: 10.72 37: 18.95 38: 31.58 39: 26.82 40: 22.48 41: 22.86 42: 28.60 43: 17.16 44: 21.29 45: 27.78 46: 19.61 47: 20.74 48: 13.62 49: 13.48 50: 11.52 51: 21.67 52: 14.64 53: 17.72 54: 14.01 55: 10.67 56: 21.62 57: 13.95 58: 16.34 59: 13.03 60: 12.78 61: 11.74 62: 11.86 63: 11.42 64: 10.99 65: 11.73 66: 10.91 67: 13.54 68: 12.60 69: 12.37 70: 12.56 71: 12.78 72: 11.80 73: 11.96 74: 11.30 75: 12.89 76: 12.39 77: 12.15 78: 12.40 79: 12.04 80: 11.58 81: 16.22 82: 13.31 83: 11.00 84: 8.82 85: 10.13 86: 4.93 87: 6.48 88: 11.78 89: 11.77 90: 10.40 91: 5.58 92: 4.97 93: 8.41 94: 3.90 95: 6.28 96: 8.09 97: 7.14 98: 11.41 99: 10.65 100: 3.90 101: 3.87 102: 4.27 103: 6.45 104: 6.88 105: 11.19 106: 9.00 107: 3.88 108: 12.56 109: 3.85 110: 3.66 111: 3.57 112: 3.24 113: 3.19 114: 8.50 115: 8.90 116: 8.93 117: 8.52 118: 7.29 119: 8.22 120: 10.65 121: 9.93 122: 7.36 123: 10.28 124: 8.73 125: 7.27 126: 8.10 127: 8.68 128: 10.00 129: 9.54 130: 8.13 131: 6.91 132: 7.27 133: 6.97 134: 6.65 135: 3.62 136: 3.45 137: 4.61 138: 2.38 139: 2.22 140: 3.96 141: 3.33 142: 4.40 143: 3.11 144: 4.40 145: 8.59 146: 4.68 147: 5.12 148: 5.07 149: 4.89 150: 4.90 151: 8.40 152: 4.75 153: 5.30 154: 8.12 155: 4.87 156: 4.38 157: 9.79 158: 9.85 159: 7.27 160: 9.68 161: 5.14 162: 4.64 163: 8.61 164: 10.14 165: 11.52 166: 11.55 167: 11.63 168: 9.34 169: 9.14 170: 9.53 171: 9.56 172: 9.30 173: 3.64 174: 6.83 175: 3.77 176: 4.34 177: 2.23 178: 2.16 179: 2.87 180: 12.46 181: 11.53 182: 11.52 183: 11.58 184: 11.31 185: 11.46 186: 11.30 187: 13.18 188: 13.22 189: 13.20 190: 1.90 191: 1.90 192: 1.71 193: 1.55 194: 1.81 195: 1.63 196: 1.77 197: 1.74 198: 1.74 199: 1.64 200: 1.76 201: 1.72 202: 1.77 203: 1.79 204: 1.78 205: 1.80 206: 1.80 207: 1.80 208: 1.88 209: 1.88 210: 1.81 211: 1.86 212: 1.86 213: 1.89 214: 1.79 215: 1.84 216: 1.83 IR intensities (km·mol⁻¹) 1: 1.03 2: 2.26 3: 1.17 4: 2.18 5: 0.13 6: 4.81 7: 16.58 8: 3.19 9: 1.91 10: 8.56 11: 2.94 12: 3.82 13: 12.61 14: 5.65 15: 4.48 16: 6.48 17: 0.46 18: 51.33 19: 2.05 20: 6.30 21: 10.16 22: 5.27 23: 6.02 24: 1.73 25: 18.03 26: 28.55 27: 1.35 28: 11.18 29: 65.85 30: 6.57 31: 82.49 32: 5.29 33: 29.72 34: 72.64 35: 32.97 36: 12.06 37: 15.92 38: 16.09 39: 6.02 40: 26.09 41: 2.13 42: 17.83 43: 11.76 44: 0.14 45: 6.56 46: 13.64 47:104.08 48: 3.95 49: 6.15 50: 3.17 51: 42.31 52: 38.77 53: 12.81 54: 42.20 55: 11.91 56: 45.36 57: 18.19 58: 4.18 59:215.61 60:158.65 61: 1.86 62:140.45 63: 0.39 64: 8.17 65: 19.65 66: 38.68 67: 21.13 68: 17.24 69:130.37 70: 52.50 71: 8.12 72: 37.13 73: 37.36 74: 28.51 75: 10.74 76: 53.94 77: 19.50 78:167.91 79: 92.59 80: 49.93 81: 38.48 82: 86.55 83: 31.31 84: 54.71 85: 34.59 86: 47.64 87: 7.76 88: 22.91 89:461.89 90: 66.53 91: 97.68 92: 57.43 93:406.04 94: 47.30 95: 80.30 96:154.27 97:117.63 98: 55.27 99: 24.23 100: 5.90 101: 5.51 102: 31.12 103: 29.44 104: 60.55 105: 33.64 106: 27.86 107: 2.19 108:155.54 109: 4.97 110: 17.48 111: 5.61 112: 30.07 113: 12.10 114: 53.99 115:510.70 116:172.78 117: 14.24 118: 70.19 119: 67.67 120: 74.53 121: 81.04 122: 26.32 123: 90.58 124: 13.03 125: 86.86 126:408.98 127: 5.02 128:101.31 129: 23.69 130:154.58 131: 81.18 132:101.20 133:326.10 134: 8.35 135: 34.40 136:460.95 137: 35.34 138: 30.98 139: 4.76 140: 35.65 141: 18.27 142: 22.41 143: 63.25 144: 56.58 145: 66.84 146: 13.94 147: 5.46 148: 12.66 149: 17.03 150: 29.46 151:148.56 152:146.03 153:437.91 154:115.60 155: 73.74 156:353.21 157: 68.06 158:132.33 159: 49.17 160: 42.84 161:419.23 162: 45.31 163:229.80 164:****** 165: 42.25 166: 66.83 167:216.75 168: 55.76 169: 54.69 170: 76.50 171:183.87 172: 6.17 173: 9.26 174: 36.97 175: 7.23 176: 1.23 177: 27.89 178: 6.38 179:136.49 180:564.65 181: 18.37 182: 30.69 183:100.96 184: 12.56 185: 88.04 186: 4.88 187:****** 188:****** 189:****** 190: 38.82 191: 71.87 192: 59.98 193:170.38 194: 6.63 195:286.37 196:191.50 197: 98.32 198: 14.66 199: 8.70 200:166.55 201: 9.19 202: 11.62 203: 30.20 204:174.75 205: 32.04 206:212.39 207: 50.44 208: 31.01 209:111.08 210: 93.33 211: 93.26 212: 49.69 213: 77.73 214: 8.54 215:109.40 216: 7.65 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 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 210 : : # 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 16.08 -2.10725 ( 1.06%) -1.39263 ( 98.94%) -1.40018 2 20.16 -1.97323 ( 2.58%) -1.32558 ( 97.42%) -1.34226 3 26.75 -1.80586 ( 7.57%) -1.24182 ( 92.43%) -1.28453 4 31.04 -1.71789 ( 12.93%) -1.19776 ( 87.07%) -1.26502 5 34.46 -1.65609 ( 18.41%) -1.16680 ( 81.59%) -1.25687 6 40.49 -1.56077 ( 30.08%) -1.11901 ( 69.92%) -1.25188 7 50.97 -1.42494 ( 51.93%) -1.05083 ( 48.07%) -1.24509 8 60.42 -1.32477 ( 68.08%) -1.00045 ( 31.92%) -1.22125 9 64.20 -1.28916 ( 73.10%) -0.98251 ( 26.90%) -1.20667 10 67.38 -1.26075 ( 76.73%) -0.96818 ( 23.27%) -1.19266 11 70.72 -1.23228 ( 80.01%) -0.95382 ( 19.99%) -1.17662 12 73.11 -1.21278 ( 82.05%) -0.94397 ( 17.95%) -1.16454 13 78.51 -1.17108 ( 85.87%) -0.92289 ( 14.13%) -1.13602 14 80.74 -1.15468 ( 87.18%) -0.91458 ( 12.82%) -1.12389 15 93.52 -1.06886 ( 92.45%) -0.87104 ( 7.55%) -1.05392 16 112.75 -0.96032 ( 96.28%) -0.81564 ( 3.72%) -0.95494 17 124.89 -0.90138 ( 97.50%) -0.78536 ( 2.50%) -0.89848 18 133.20 -0.86445 ( 98.05%) -0.76629 ( 1.95%) -0.86254 19 143.64 -0.82134 ( 98.55%) -0.74392 ( 1.45%) -0.82022 20 151.92 -0.78950 ( 98.84%) -0.72732 ( 1.16%) -0.78878 21 157.42 -0.76939 ( 98.99%) -0.71679 ( 1.01%) -0.76886 22 170.52 -0.72443 ( 99.27%) -0.69311 ( 0.73%) -0.72420 23 171.90 -0.71993 ( 99.29%) -0.69073 ( 0.71%) -0.71972 24 174.08 -0.71288 ( 99.32%) -0.68699 ( 0.68%) -0.71270 25 189.41 -0.66595 ( 99.52%) -0.66199 ( 0.48%) -0.66593 26 202.69 -0.62866 ( 99.63%) -0.64191 ( 0.37%) -0.62871 27 206.28 -0.61906 ( 99.66%) -0.63671 ( 0.34%) -0.61912 28 212.25 -0.60352 ( 99.69%) -0.62825 ( 0.31%) -0.60359 29 226.17 -0.56921 ( 99.76%) -0.60944 ( 0.24%) -0.56931 30 230.92 -0.55808 ( 99.78%) -0.60329 ( 0.22%) -0.55818 31 243.05 -0.53084 ( 99.82%) -0.58812 ( 0.18%) -0.53094 32 251.01 -0.51386 ( 99.84%) -0.57857 ( 0.16%) -0.51396 33 258.68 -0.49811 ( 99.86%) -0.56965 ( 0.14%) -0.49821 34 272.57 -0.47103 ( 99.89%) -0.55416 ( 0.11%) -0.47113 35 278.71 -0.45963 ( 99.90%) -0.54756 ( 0.10%) -0.45972 36 287.78 -0.44335 ( 99.91%) -0.53808 ( 0.09%) -0.44343 37 295.17 -0.43057 ( 99.92%) -0.53056 ( 0.08%) -0.43065 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.361E+18 23860.163 146.465 148.127 ROT 0.458E+08 888.752 2.981 38.036 INT 0.166E+26 24748.915 149.446 186.163 TR 0.199E+29 1481.254 4.968 45.703 TOT 26230.1689 154.4140 231.8659 970.1269 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.418004E-01 0.562885E+00 0.110167E+00 0.452718E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -129.114815682051 Eh :: ::.................................................:: :: total energy -129.567534075781 Eh :: :: zero point energy 0.521084926060 Eh :: :: G(RRHO) w/o ZPVE -0.068366532331 Eh :: :: G(RRHO) contrib. 0.452718393729 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -129.567534075781 Eh | | TOTAL ENTHALPY -129.004648714888 Eh | | TOTAL FREE ENERGY -129.114815682051 Eh | | GRADIENT NORM 0.000948551908 Eh/α | | HOMO-LUMO GAP 0.512275053097 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:54.363 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 15.895 sec * cpu-time: 0 d, 0 h, 3 min, 7.570 sec * ratio c/w: 11.801 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.178 sec * cpu-time: 0 d, 0 h, 0 min, 2.092 sec * ratio c/w: 11.775 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.294 sec * cpu-time: 0 d, 0 h, 1 min, 15.436 sec * ratio c/w: 11.985 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 9.112 sec * cpu-time: 0 d, 0 h, 1 min, 47.615 sec * ratio c/w: 11.811 speedup