----------------------------------------------------------- | ===================== | | 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 12:29:00.447 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111112222 # atoms in fragment 1/2: 85 5 fragment masses (1/2) : 772.64 31.04 CMA distance (Bohr) : 7.496 constraining FC (au) : 0.0500 ######################################################################## [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 252 : : # atomic orbitals 251 : : # shells 143 : : # electrons 274 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -154.6557870 -0.154656E+03 0.656E+00 0.65 0.0 T 2 -153.2591203 0.139667E+01 0.751E+00 0.13 1.0 T 3 -156.0029239 -0.274380E+01 0.295E+00 0.97 1.0 T 4 -156.1159096 -0.112986E+00 0.208E+00 0.70 1.0 T 5 -156.1532427 -0.373331E-01 0.149E+00 0.97 1.0 T 6 -156.1832875 -0.300447E-01 0.723E-01 0.90 1.0 T 7 -156.1843655 -0.107807E-02 0.323E-01 0.84 1.0 T 8 -156.1888116 -0.444611E-02 0.126E-01 0.94 1.0 T 9 -156.1890098 -0.198182E-03 0.625E-02 0.92 1.0 T 10 -156.1889605 0.493350E-04 0.529E-02 0.90 1.0 T 11 -156.1890734 -0.112894E-03 0.265E-02 0.92 1.0 T 12 -156.1891034 -0.300410E-04 0.930E-03 0.92 1.1 T 13 -156.1891034 0.405723E-07 0.546E-03 0.91 1.9 T 14 -156.1891039 -0.509451E-06 0.302E-03 0.92 3.5 T 15 -156.1891041 -0.177383E-06 0.151E-03 0.92 7.0 T 16 -156.1891041 -0.597555E-07 0.696E-04 0.91 15.2 T 17 -156.1891041 -0.137784E-07 0.521E-04 0.91 20.2 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8629503 -23.4821 ... ... ... ... 131 2.0000 -0.4228375 -11.5060 132 2.0000 -0.4204790 -11.4418 133 2.0000 -0.4149608 -11.2917 134 2.0000 -0.3892379 -10.5917 135 2.0000 -0.3800589 -10.3419 136 2.0000 -0.3765316 -10.2459 137 2.0000 -0.3727131 -10.1420 (HOMO) 138 -0.3390899 -9.2271 (LUMO) 139 -0.3307369 -8.9998 140 -0.3289639 -8.9516 141 -0.3239843 -8.8161 142 -0.3143785 -8.5547 ... ... ... 251 1.5287532 41.5995 ------------------------------------------------------------- HL-Gap 0.0336233 Eh 0.9149 eV Fermi-level -0.3558929 Eh -9.6843 eV SCC (total) 0 d, 0 h, 0 min, 0.252 sec SCC setup ... 0 min, 0.003 sec ( 1.344%) Dispersion ... 0 min, 0.003 sec ( 1.285%) classical contributions ... 0 min, 0.000 sec ( 0.115%) integral evaluation ... 0 min, 0.016 sec ( 6.227%) iterations ... 0 min, 0.189 sec ( 75.057%) molecular gradient ... 0 min, 0.039 sec ( 15.401%) printout ... 0 min, 0.001 sec ( 0.549%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.436932742071 Eh :: :: total w/o Gsasa/hb -154.397019055942 Eh :: :: gradient norm 0.088743744303 Eh/a0 :: :: HOMO-LUMO gap 0.914935398776 eV :: ::.................................................:: :: SCC energy -156.189104140073 Eh :: :: -> isotropic ES 0.314268163706 Eh :: :: -> anisotropic ES -0.010721969683 Eh :: :: -> anisotropic XC 0.058030986843 Eh :: :: -> dispersion -0.126440617359 Eh :: :: -> Gsolv -0.097466194891 Eh :: :: -> Gelec -0.057552508762 Eh :: :: -> Gsasa -0.044437566001 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.748419982336 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000755 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9962362064029853E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010049 0.010186 0.010281 0.010310 0.010523 0.010699 0.010749 0.010961 0.011029 0.011312 0.011518 Highest eigenvalues 2.076544 2.087419 2.087926 2.113812 2.115811 2.117069 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.1891041 -0.156189E+03 0.239E-04 0.91 0.0 T 2 -156.1891041 0.456282E-09 0.362E-04 0.91 29.1 T 3 -156.1891041 -0.151886E-08 0.732E-05 0.91 144.0 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.038 sec * total energy : -154.4369327 Eh change -0.2967766E-08 Eh gradient norm : 0.0887428 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3925940 α lambda -0.1892644E-01 maximum displ.: 0.1020293 α in ANC's #66, #16, #85, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.2717724 -0.156272E+03 0.217E-01 0.92 0.0 T 2 -156.2689212 0.285119E-02 0.331E-01 0.96 1.0 T 3 -156.2731565 -0.423535E-02 0.122E-01 0.94 1.0 T 4 -156.2731928 -0.362828E-04 0.729E-02 0.94 1.0 T 5 -156.2732091 -0.163347E-04 0.317E-02 0.94 1.0 T 6 -156.2732192 -0.100402E-04 0.170E-02 0.94 1.0 T 7 -156.2732204 -0.120765E-05 0.585E-03 0.94 1.8 T 8 -156.2732203 0.709862E-07 0.594E-03 0.94 1.8 T 9 -156.2732207 -0.364731E-06 0.173E-03 0.94 6.1 T 10 -156.2732207 -0.576572E-07 0.783E-04 0.94 13.5 T 11 -156.2732207 -0.312255E-08 0.503E-04 0.94 21.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.4505553 Eh change -0.1362253E-01 Eh gradient norm : 0.0375652 Eh/α predicted -0.1092808E-01 ( -19.78%) displ. norm : 0.5021080 α lambda -0.9693285E-02 maximum displ.: 0.1954319 α in ANC's #16, #66, #44, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.3264728 -0.156326E+03 0.268E-01 0.95 0.0 T 2 -156.3216079 0.486483E-02 0.501E-01 0.93 1.0 T 3 -156.3288523 -0.724442E-02 0.108E-01 0.95 1.0 T 4 -156.3288446 0.773657E-05 0.610E-02 0.95 1.0 T 5 -156.3289168 -0.721735E-04 0.268E-02 0.95 1.0 T 6 -156.3289282 -0.113957E-04 0.156E-02 0.95 1.0 T 7 -156.3289298 -0.161949E-05 0.585E-03 0.95 1.8 T 8 -156.3289302 -0.360741E-06 0.324E-03 0.95 3.3 T 9 -156.3289302 -0.135609E-07 0.167E-03 0.95 6.3 T 10 -156.3289303 -0.105070E-06 0.626E-04 0.95 16.8 T 11 -156.3289303 -0.475814E-08 0.399E-04 0.95 26.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.4563006 Eh change -0.5745376E-02 Eh gradient norm : 0.0178072 Eh/α predicted -0.6068544E-02 ( 5.62%) displ. norm : 0.4332719 α lambda -0.3368292E-02 maximum displ.: 0.2471058 α in ANC's #16, #32, #26, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.3374283 -0.156337E+03 0.140E-01 0.94 0.0 T 2 -156.3370358 0.392521E-03 0.140E-01 0.97 1.0 T 3 -156.3376718 -0.636019E-03 0.674E-02 0.94 1.0 T 4 -156.3377345 -0.626783E-04 0.653E-02 0.95 1.0 T 5 -156.3377541 -0.195866E-04 0.966E-03 0.95 1.1 T 6 -156.3377554 -0.130502E-05 0.612E-03 0.95 1.7 T 7 -156.3377555 -0.105841E-06 0.494E-03 0.95 2.1 T 8 -156.3377560 -0.513026E-06 0.137E-03 0.95 7.7 T 9 -156.3377560 -0.824710E-08 0.751E-04 0.95 14.0 T 10 -156.3377560 -0.306531E-08 0.283E-04 0.95 37.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -154.4581310 Eh change -0.1830385E-02 Eh gradient norm : 0.0217342 Eh/α predicted -0.2000302E-02 ( 9.28%) displ. norm : 0.4524223 α lambda -0.2584585E-02 maximum displ.: 0.2793972 α in ANC's #16, #11, #4, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.3357056 -0.156336E+03 0.130E-01 0.94 0.0 T 2 -156.3355407 0.164932E-03 0.171E-01 0.98 1.0 T 3 -156.3358446 -0.303946E-03 0.529E-02 0.96 1.0 T 4 -156.3358420 0.260999E-05 0.464E-02 0.95 1.0 T 5 -156.3358513 -0.930661E-05 0.132E-02 0.95 1.0 T 6 -156.3358526 -0.124779E-05 0.628E-03 0.95 1.7 T 7 -156.3358529 -0.344887E-06 0.297E-03 0.95 3.6 T 8 -156.3358530 -0.678302E-07 0.159E-03 0.95 6.6 T 9 -156.3358530 -0.102067E-07 0.553E-04 0.95 19.1 T 10 -156.3358530 -0.577091E-08 0.268E-04 0.95 39.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4599830 Eh change -0.1851980E-02 Eh gradient norm : 0.0139228 Eh/α predicted -0.1556812E-02 ( -15.94%) displ. norm : 0.5043044 α lambda -0.1898342E-02 maximum displ.: 0.3154106 α in ANC's #16, #11, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.3346003 -0.156335E+03 0.144E-01 0.95 0.0 T 2 -156.3343748 0.225454E-03 0.188E-01 0.99 1.0 T 3 -156.3347991 -0.424306E-03 0.478E-02 0.96 1.0 T 4 -156.3347993 -0.139339E-06 0.362E-02 0.96 1.0 T 5 -156.3348074 -0.813211E-05 0.145E-02 0.96 1.0 T 6 -156.3348085 -0.109023E-05 0.359E-03 0.96 2.9 T 7 -156.3348086 -0.824365E-07 0.294E-03 0.96 3.6 T 8 -156.3348086 -0.532728E-07 0.106E-03 0.96 9.9 T 9 -156.3348086 -0.242019E-07 0.698E-04 0.96 15.1 T 10 -156.3348086 -0.249418E-08 0.399E-04 0.96 26.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.4612692 Eh change -0.1286203E-02 Eh gradient norm : 0.0099500 Eh/α predicted -0.1190568E-02 ( -7.44%) displ. norm : 0.5140056 α lambda -0.1339983E-02 maximum displ.: 0.3053590 α in ANC's #16, #4, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.3361404 -0.156336E+03 0.108E-01 0.96 0.0 T 2 -156.3359474 0.193015E-03 0.929E-02 0.99 1.0 T 3 -156.3361868 -0.239321E-03 0.639E-02 0.96 1.0 T 4 -156.3362878 -0.101082E-03 0.437E-02 0.97 1.0 T 5 -156.3362937 -0.582772E-05 0.118E-02 0.97 1.0 T 6 -156.3362945 -0.814836E-06 0.612E-03 0.97 1.7 T 7 -156.3362948 -0.309544E-06 0.243E-03 0.97 4.3 T 8 -156.3362948 -0.340913E-07 0.146E-03 0.97 7.2 T 9 -156.3362948 -0.199320E-07 0.612E-04 0.97 17.2 T 10 -156.3362948 -0.118197E-08 0.290E-04 0.97 36.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4621715 Eh change -0.9022348E-03 Eh gradient norm : 0.0111794 Eh/α predicted -0.8470130E-03 ( -6.12%) displ. norm : 0.4616513 α lambda -0.9269476E-03 maximum displ.: 0.2543983 α in ANC's #16, #4, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.3414876 -0.156341E+03 0.834E-02 0.97 0.0 T 2 -156.3414040 0.836416E-04 0.660E-02 0.98 1.0 T 3 -156.3414662 -0.622038E-04 0.510E-02 0.97 1.0 T 4 -156.3415581 -0.918951E-04 0.380E-02 0.98 1.0 T 5 -156.3415641 -0.600081E-05 0.909E-03 0.97 1.2 T 6 -156.3415645 -0.475344E-06 0.454E-03 0.97 2.3 T 7 -156.3415647 -0.130073E-06 0.175E-03 0.97 6.0 T 8 -156.3415647 -0.125343E-07 0.884E-04 0.97 11.9 T 9 -156.3415647 -0.277791E-08 0.607E-04 0.97 17.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4628748 Eh change -0.7033421E-03 Eh gradient norm : 0.0080450 Eh/α predicted -0.5622510E-03 ( -20.06%) displ. norm : 0.5026239 α lambda -0.8207627E-03 maximum displ.: 0.2231103 α in ANC's #16, #4, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.3452187 -0.156345E+03 0.915E-02 0.97 0.0 T 2 -156.3451715 0.472004E-04 0.801E-02 0.97 1.0 T 3 -156.3452208 -0.492170E-04 0.677E-02 0.96 1.0 T 4 -156.3452363 -0.155932E-04 0.289E-02 0.97 1.0 T 5 -156.3452607 -0.243813E-04 0.936E-03 0.97 1.1 T 6 -156.3452620 -0.123668E-05 0.409E-03 0.97 2.6 T 7 -156.3452620 -0.656053E-07 0.162E-03 0.97 6.5 T 8 -156.3452621 -0.509264E-07 0.930E-04 0.97 11.3 T 9 -156.3452621 -0.591746E-08 0.366E-04 0.97 28.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4634976 Eh change -0.6228306E-03 Eh gradient norm : 0.0070611 Eh/α predicted -0.5140696E-03 ( -17.46%) displ. norm : 0.5059301 α lambda -0.6651903E-03 maximum displ.: 0.2314827 α in ANC's #4, #7, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.3457236 -0.156346E+03 0.947E-02 0.97 0.0 T 2 -156.3457062 0.173787E-04 0.651E-02 0.95 1.0 T 3 -156.3456256 0.806387E-04 0.757E-02 0.96 1.0 T 4 -156.3457445 -0.118857E-03 0.149E-02 0.96 1.0 T 5 -156.3457460 -0.149854E-05 0.652E-03 0.96 1.6 T 6 -156.3457495 -0.350886E-05 0.247E-03 0.96 4.3 T 7 -156.3457497 -0.219054E-06 0.227E-03 0.96 4.7 T 8 -156.3457497 -0.205542E-07 0.794E-04 0.96 13.3 T 9 -156.3457497 -0.519989E-08 0.331E-04 0.96 31.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4640128 Eh change -0.5151788E-03 Eh gradient norm : 0.0067439 Eh/α predicted -0.4177287E-03 ( -18.92%) displ. norm : 0.5298416 α lambda -0.5781810E-03 maximum displ.: 0.2515512 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.3427759 -0.156343E+03 0.111E-01 0.95 0.0 T 2 -156.3425897 0.186171E-03 0.111E-01 0.94 1.0 T 3 -156.3428391 -0.249408E-03 0.644E-02 0.94 1.0 T 4 -156.3428569 -0.177682E-04 0.372E-02 0.95 1.0 T 5 -156.3428847 -0.277841E-04 0.759E-03 0.95 1.4 T 6 -156.3428851 -0.440902E-06 0.463E-03 0.95 2.3 T 7 -156.3428852 -0.987181E-07 0.166E-03 0.94 6.3 T 8 -156.3428852 0.417728E-08 0.113E-03 0.94 9.3 T 9 -156.3428852 -0.202958E-07 0.475E-04 0.95 22.2 T 10 -156.3428852 -0.277038E-08 0.189E-04 0.95 55.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -154.4644695 Eh change -0.4566554E-03 Eh gradient norm : 0.0070075 Eh/α predicted -0.3702509E-03 ( -18.92%) displ. norm : 0.5252208 α lambda -0.5925486E-03 maximum displ.: 0.2638180 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.3446986 -0.156345E+03 0.102E-01 0.95 0.0 T 2 -156.3446391 0.594598E-04 0.710E-02 0.93 1.0 T 3 -156.3445452 0.939070E-04 0.754E-02 0.95 1.0 T 4 -156.3447374 -0.192209E-03 0.343E-02 0.94 1.0 T 5 -156.3447475 -0.100174E-04 0.494E-03 0.94 2.1 T 6 -156.3447476 -0.199213E-06 0.277E-03 0.94 3.8 T 7 -156.3447478 -0.154581E-06 0.156E-03 0.94 6.8 T 8 -156.3447479 -0.106991E-06 0.729E-04 0.94 14.5 T 9 -156.3447479 -0.189047E-08 0.521E-04 0.94 20.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4648962 Eh change -0.4267509E-03 Eh gradient norm : 0.0084099 Eh/α predicted -0.3780041E-03 ( -11.42%) displ. norm : 0.5599168 α lambda -0.5530390E-03 maximum displ.: 0.2836674 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.3405315 -0.156341E+03 0.121E-01 0.93 0.0 T 2 -156.3403442 0.187281E-03 0.141E-01 0.92 1.0 T 3 -156.3406347 -0.290545E-03 0.590E-02 0.92 1.0 T 4 -156.3406311 0.363131E-05 0.481E-02 0.92 1.0 T 5 -156.3406488 -0.177144E-04 0.875E-03 0.92 1.2 T 6 -156.3406495 -0.662984E-06 0.565E-03 0.92 1.9 T 7 -156.3406496 -0.141614E-06 0.178E-03 0.92 5.9 T 8 -156.3406496 -0.112087E-07 0.108E-03 0.92 9.8 T 9 -156.3406496 -0.150021E-07 0.555E-04 0.92 19.0 T 10 -156.3406496 -0.408212E-08 0.199E-04 0.92 53.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4652950 Eh change -0.3988091E-03 Eh gradient norm : 0.0085376 Eh/α predicted -0.3632107E-03 ( -8.93%) displ. norm : 0.4634105 α lambda -0.4585115E-03 maximum displ.: 0.2450866 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.3437249 -0.156344E+03 0.824E-02 0.92 0.0 T 2 -156.3437236 0.138367E-05 0.682E-02 0.91 1.0 T 3 -156.3437299 -0.636344E-05 0.510E-02 0.92 1.0 T 4 -156.3437341 -0.413249E-05 0.137E-02 0.92 1.0 T 5 -156.3437363 -0.229312E-05 0.509E-03 0.92 2.1 T 6 -156.3437365 -0.193890E-06 0.175E-03 0.92 6.0 T 7 -156.3437366 -0.292517E-07 0.117E-03 0.92 9.0 T 8 -156.3437366 -0.549099E-08 0.609E-04 0.92 17.3 T 9 -156.3437366 -0.263253E-08 0.286E-04 0.92 36.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.4656521 Eh change -0.3570820E-03 Eh gradient norm : 0.0075264 Eh/α predicted -0.2784938E-03 ( -22.01%) displ. norm : 0.5350930 α lambda -0.4642099E-03 maximum displ.: 0.2860775 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.3459320 -0.156346E+03 0.933E-02 0.91 0.0 T 2 -156.3459171 0.148858E-04 0.807E-02 0.91 1.0 T 3 -156.3459394 -0.222860E-04 0.567E-02 0.91 1.0 T 4 -156.3459488 -0.944832E-05 0.156E-02 0.91 1.0 T 5 -156.3459520 -0.319531E-05 0.474E-03 0.91 2.2 T 6 -156.3459523 -0.275459E-06 0.207E-03 0.91 5.1 T 7 -156.3459523 -0.469570E-07 0.132E-03 0.91 8.0 T 8 -156.3459524 -0.891791E-08 0.732E-04 0.91 14.4 T 9 -156.3459524 -0.497184E-08 0.310E-04 0.91 34.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4660050 Eh change -0.3528977E-03 Eh gradient norm : 0.0066597 Eh/α predicted -0.2985674E-03 ( -15.40%) displ. norm : 0.5688766 α lambda -0.4942655E-03 maximum displ.: 0.3069631 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.3490074 -0.156349E+03 0.915E-02 0.91 0.0 T 2 -156.3489343 0.730912E-04 0.741E-02 0.91 1.0 T 3 -156.3489784 -0.440560E-04 0.638E-02 0.90 1.0 T 4 -156.3490509 -0.725037E-04 0.355E-02 0.90 1.0 T 5 -156.3490658 -0.149233E-04 0.925E-03 0.91 1.1 T 6 -156.3490667 -0.950038E-06 0.323E-03 0.90 3.3 T 7 -156.3490668 -0.594803E-07 0.153E-03 0.90 6.9 T 8 -156.3490668 -0.282335E-07 0.838E-04 0.90 12.6 T 9 -156.3490668 -0.397696E-08 0.536E-04 0.90 19.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4663696 Eh change -0.3646314E-03 Eh gradient norm : 0.0079898 Eh/α predicted -0.3271119E-03 ( -10.29%) displ. norm : 0.6238588 α lambda -0.4507444E-03 maximum displ.: 0.3358389 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.3470721 -0.156347E+03 0.110E-01 0.89 0.0 T 2 -156.3470245 0.476007E-04 0.117E-01 0.90 1.0 T 3 -156.3470995 -0.749841E-04 0.585E-02 0.90 1.0 T 4 -156.3470997 -0.214157E-06 0.314E-02 0.90 1.0 T 5 -156.3471080 -0.831567E-05 0.597E-03 0.90 1.8 T 6 -156.3471082 -0.232012E-06 0.324E-03 0.90 3.3 T 7 -156.3471083 -0.298835E-07 0.169E-03 0.90 6.2 T 8 -156.3471083 -0.228908E-07 0.776E-04 0.90 13.6 T 9 -156.3471083 -0.556958E-08 0.425E-04 0.90 24.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4667460 Eh change -0.3763674E-03 Eh gradient norm : 0.0071659 Eh/α predicted -0.3130923E-03 ( -16.81%) displ. norm : 0.6331811 α lambda -0.5618070E-03 maximum displ.: 0.3273767 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.3527026 -0.156353E+03 0.101E-01 0.90 0.0 T 2 -156.3526603 0.423002E-04 0.110E-01 0.91 1.0 T 3 -156.3527362 -0.759760E-04 0.498E-02 0.90 1.0 T 4 -156.3527351 0.112281E-05 0.406E-02 0.91 1.0 T 5 -156.3527423 -0.721963E-05 0.701E-03 0.91 1.5 T 6 -156.3527428 -0.502495E-06 0.304E-03 0.90 3.5 T 7 -156.3527429 -0.416340E-07 0.146E-03 0.90 7.2 T 8 -156.3527429 -0.224646E-07 0.701E-04 0.90 15.0 T 9 -156.3527429 -0.390759E-08 0.495E-04 0.90 21.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4671120 Eh change -0.3660352E-03 Eh gradient norm : 0.0111215 Eh/α predicted -0.3935277E-03 ( 7.51%) displ. norm : 0.6860694 α lambda -0.5624287E-03 maximum displ.: 0.3626056 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.3427129 -0.156343E+03 0.122E-01 0.91 0.0 T 2 -156.3427089 0.393584E-05 0.111E-01 0.90 1.0 T 3 -156.3427308 -0.218933E-04 0.693E-02 0.90 1.0 T 4 -156.3427348 -0.393083E-05 0.321E-02 0.90 1.0 T 5 -156.3427396 -0.489533E-05 0.747E-03 0.90 1.4 T 6 -156.3427401 -0.441214E-06 0.347E-03 0.90 3.0 T 7 -156.3427401 -0.588784E-07 0.183E-03 0.90 5.8 T 8 -156.3427402 -0.202939E-07 0.788E-04 0.90 13.4 T 9 -156.3427402 -0.646941E-08 0.544E-04 0.90 19.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4674278 Eh change -0.3157904E-03 Eh gradient norm : 0.0145658 Eh/α predicted -0.4135834E-03 ( 30.97%) displ. norm : 0.4194908 α lambda -0.4168735E-03 maximum displ.: 0.2090674 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.3458437 -0.156346E+03 0.695E-02 0.90 0.0 T 2 -156.3458013 0.423811E-04 0.878E-02 0.90 1.0 T 3 -156.3458859 -0.846654E-04 0.287E-02 0.90 1.0 T 4 -156.3458851 0.836496E-06 0.238E-02 0.90 1.0 T 5 -156.3458878 -0.267805E-05 0.580E-03 0.90 1.8 T 6 -156.3458880 -0.244949E-06 0.330E-03 0.90 3.2 T 7 -156.3458881 -0.606085E-07 0.117E-03 0.90 9.0 T 8 -156.3458881 -0.797968E-08 0.573E-04 0.90 18.4 T 9 -156.3458881 -0.196934E-08 0.415E-04 0.90 25.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4676843 Eh change -0.2564966E-03 Eh gradient norm : 0.0121411 Eh/α predicted -0.2451206E-03 ( -4.44%) displ. norm : 0.4929293 α lambda -0.5045793E-03 maximum displ.: 0.2565250 α in ANC's #4, #3, #11, ... * RMSD in coord.: 0.8630101 α energy gain -0.3075158E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9935684839353826E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010177 0.010267 0.010325 0.010468 0.010585 0.010698 0.010877 0.011149 0.011291 0.011526 Highest eigenvalues 2.148271 2.154655 2.172379 2.184140 2.187119 2.196288 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.3473807 -0.156347E+03 0.796E-02 0.90 0.0 T 2 -156.3473626 0.181594E-04 0.842E-02 0.90 1.0 T 3 -156.3474146 -0.520322E-04 0.386E-02 0.90 1.0 T 4 -156.3474168 -0.220390E-05 0.196E-02 0.91 1.0 T 5 -156.3474197 -0.288736E-05 0.676E-03 0.90 1.6 T 6 -156.3474200 -0.319059E-06 0.188E-03 0.90 5.6 T 7 -156.3474201 -0.584842E-07 0.141E-03 0.90 7.5 T 8 -156.3474201 -0.102090E-07 0.621E-04 0.90 17.0 T 9 -156.3474201 -0.366842E-08 0.399E-04 0.90 26.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4679814 Eh change -0.2970397E-03 Eh gradient norm : 0.0108222 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0891027 α lambda -0.2516762E-03 maximum displ.: 0.0310497 α in ANC's #12, #1, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.3508752 -0.156351E+03 0.243E-02 0.90 0.0 T 2 -156.3508759 -0.747242E-06 0.212E-02 0.90 1.0 T 3 -156.3508780 -0.202635E-05 0.147E-02 0.91 1.0 T 4 -156.3508786 -0.608035E-06 0.716E-03 0.90 1.5 T 5 -156.3508790 -0.412665E-06 0.221E-03 0.90 4.8 T 6 -156.3508790 -0.413900E-07 0.939E-04 0.91 11.2 T 7 -156.3508790 -0.115397E-07 0.841E-04 0.91 12.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4681587 Eh change -0.1773684E-03 Eh gradient norm : 0.0030864 Eh/α predicted -0.1268386E-03 ( -28.49%) displ. norm : 0.1709731 α lambda -0.2041951E-03 maximum displ.: 0.0602463 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.3533083 -0.156353E+03 0.379E-02 0.91 0.0 T 2 -156.3533031 0.519733E-05 0.412E-02 0.91 1.0 T 3 -156.3533137 -0.106148E-04 0.199E-02 0.91 1.0 T 4 -156.3533139 -0.147294E-06 0.186E-02 0.91 1.0 T 5 -156.3533149 -0.105943E-05 0.277E-03 0.91 3.8 T 6 -156.3533150 -0.744314E-07 0.169E-03 0.91 6.2 T 7 -156.3533150 -0.127557E-07 0.780E-04 0.91 13.5 T 8 -156.3533150 -0.484584E-08 0.329E-04 0.91 32.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4682899 Eh change -0.1311570E-03 Eh gradient norm : 0.0055133 Eh/α predicted -0.1050911E-03 ( -19.87%) displ. norm : 0.2552002 α lambda -0.2170515E-03 maximum displ.: 0.0973163 α in ANC's #10, #1, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.3538082 -0.156354E+03 0.517E-02 0.91 0.0 T 2 -156.3537968 0.113868E-04 0.488E-02 0.92 1.0 T 3 -156.3538138 -0.169658E-04 0.331E-02 0.92 1.0 T 4 -156.3538156 -0.185654E-05 0.184E-02 0.92 1.0 T 5 -156.3538194 -0.377953E-05 0.350E-03 0.92 3.0 T 6 -156.3538196 -0.232099E-06 0.219E-03 0.92 4.8 T 7 -156.3538197 -0.230578E-07 0.114E-03 0.92 9.2 T 8 -156.3538197 -0.185320E-07 0.363E-04 0.92 29.1 T 9 -156.3538197 -0.442623E-08 0.240E-04 0.92 43.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4684147 Eh change -0.1248501E-03 Eh gradient norm : 0.0097619 Eh/α predicted -0.1156092E-03 ( -7.40%) displ. norm : 0.2938677 α lambda -0.2327156E-03 maximum displ.: 0.1264852 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.3522861 -0.156352E+03 0.526E-02 0.92 0.0 T 2 -156.3522825 0.364790E-05 0.420E-02 0.92 1.0 T 3 -156.3522855 -0.299300E-05 0.339E-02 0.92 1.0 T 4 -156.3522903 -0.485852E-05 0.126E-02 0.92 1.0 T 5 -156.3522915 -0.117211E-05 0.288E-03 0.92 3.7 T 6 -156.3522916 -0.900446E-07 0.123E-03 0.92 8.5 T 7 -156.3522916 -0.169465E-07 0.746E-04 0.92 14.1 T 8 -156.3522916 -0.411075E-08 0.394E-04 0.92 26.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.039 sec * total energy : -154.4686057 Eh change -0.1910126E-03 Eh gradient norm : 0.0081240 Eh/α predicted -0.1264182E-03 ( -33.82%) displ. norm : 0.4173658 α lambda -0.3259794E-03 maximum displ.: 0.1837340 α in ANC's #10, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.3496789 -0.156350E+03 0.740E-02 0.92 0.0 T 2 -156.3496644 0.145233E-04 0.628E-02 0.91 1.0 T 3 -156.3496836 -0.192375E-04 0.456E-02 0.92 1.0 T 4 -156.3496952 -0.115458E-04 0.135E-02 0.92 1.0 T 5 -156.3496980 -0.284896E-05 0.456E-03 0.92 2.3 T 6 -156.3496984 -0.347291E-06 0.165E-03 0.92 6.4 T 7 -156.3496984 -0.761778E-07 0.144E-03 0.92 7.3 T 8 -156.3496985 -0.213651E-07 0.713E-04 0.92 14.8 T 9 -156.3496985 -0.171755E-08 0.387E-04 0.92 27.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4688503 Eh change -0.2445360E-03 Eh gradient norm : 0.0043034 Eh/α predicted -0.1913860E-03 ( -21.74%) displ. norm : 0.4174983 α lambda -0.2319074E-03 maximum displ.: 0.1870806 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.3479891 -0.156348E+03 0.684E-02 0.92 0.0 T 2 -156.3479761 0.129571E-04 0.594E-02 0.91 1.0 T 3 -156.3479930 -0.168852E-04 0.423E-02 0.91 1.0 T 4 -156.3480010 -0.793420E-05 0.120E-02 0.91 1.0 T 5 -156.3480040 -0.302715E-05 0.370E-03 0.91 2.9 T 6 -156.3480042 -0.170987E-06 0.141E-03 0.91 7.5 T 7 -156.3480042 -0.400240E-07 0.135E-03 0.91 7.8 T 8 -156.3480042 -0.153181E-07 0.483E-04 0.91 21.8 T 9 -156.3480042 0.497835E-09 0.330E-04 0.91 32.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4690421 Eh change -0.1917833E-03 Eh gradient norm : 0.0060861 Eh/α predicted -0.1361661E-03 ( -29.00%) displ. norm : 0.4901672 α lambda -0.2931898E-03 maximum displ.: 0.2205876 α in ANC's #10, #2, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.3482020 -0.156348E+03 0.745E-02 0.91 0.0 T 2 -156.3481954 0.664483E-05 0.695E-02 0.91 1.0 T 3 -156.3482082 -0.128088E-04 0.446E-02 0.91 1.0 T 4 -156.3482097 -0.150590E-05 0.220E-02 0.91 1.0 T 5 -156.3482131 -0.338624E-05 0.463E-03 0.91 2.3 T 6 -156.3482133 -0.234916E-06 0.241E-03 0.91 4.4 T 7 -156.3482134 -0.372188E-07 0.984E-04 0.91 10.7 T 8 -156.3482134 -0.941071E-08 0.475E-04 0.91 22.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4693000 Eh change -0.2579074E-03 Eh gradient norm : 0.0073786 Eh/α predicted -0.1818912E-03 ( -29.47%) displ. norm : 0.6340645 α lambda -0.4198181E-03 maximum displ.: 0.2818912 α in ANC's #10, #2, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.3494245 -0.156349E+03 0.909E-02 0.90 0.0 T 2 -156.3494064 0.180643E-04 0.892E-02 0.91 1.0 T 3 -156.3494355 -0.290369E-04 0.536E-02 0.90 1.0 T 4 -156.3494369 -0.146544E-05 0.359E-02 0.90 1.0 T 5 -156.3494431 -0.610840E-05 0.628E-03 0.90 1.7 T 6 -156.3494435 -0.421303E-06 0.259E-03 0.90 4.1 T 7 -156.3494435 -0.263496E-07 0.139E-03 0.90 7.6 T 8 -156.3494435 -0.216673E-07 0.634E-04 0.90 16.6 T 9 -156.3494435 -0.184895E-08 0.430E-04 0.90 24.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4696789 Eh change -0.3789723E-03 Eh gradient norm : 0.0067576 Eh/α predicted -0.2943021E-03 ( -22.34%) displ. norm : 0.7407076 α lambda -0.5344069E-03 maximum displ.: 0.3257560 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.3515064 -0.156352E+03 0.100E-01 0.90 0.0 T 2 -156.3514549 0.515146E-04 0.103E-01 0.91 1.0 T 3 -156.3515342 -0.793050E-04 0.582E-02 0.90 1.0 T 4 -156.3515340 0.160859E-06 0.440E-02 0.90 1.0 T 5 -156.3515468 -0.127914E-04 0.801E-03 0.90 1.3 T 6 -156.3515474 -0.589868E-06 0.322E-03 0.90 3.3 T 7 -156.3515474 -0.397145E-07 0.178E-03 0.90 5.9 T 8 -156.3515475 -0.350501E-07 0.818E-04 0.90 12.9 T 9 -156.3515475 -0.248730E-08 0.514E-04 0.90 20.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4701622 Eh change -0.4832271E-03 Eh gradient norm : 0.0065878 Eh/α predicted -0.4138148E-03 ( -14.36%) displ. norm : 0.7750619 α lambda -0.5945361E-03 maximum displ.: 0.3440579 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.3536453 -0.156354E+03 0.987E-02 0.90 0.0 T 2 -156.3535796 0.656812E-04 0.100E-01 0.91 1.0 T 3 -156.3536838 -0.104206E-03 0.574E-02 0.90 1.0 T 4 -156.3536847 -0.865191E-06 0.432E-02 0.90 1.0 T 5 -156.3536997 -0.149562E-04 0.918E-03 0.90 1.1 T 6 -156.3537004 -0.786092E-06 0.378E-03 0.90 2.8 T 7 -156.3537005 -0.597549E-07 0.198E-03 0.90 5.3 T 8 -156.3537005 -0.461861E-07 0.971E-04 0.90 10.9 T 9 -156.3537006 -0.256620E-08 0.565E-04 0.90 18.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4707059 Eh change -0.5437613E-03 Eh gradient norm : 0.0083864 Eh/α predicted -0.4758569E-03 ( -12.49%) displ. norm : 0.8038442 α lambda -0.6639126E-03 maximum displ.: 0.3622225 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.3548225 -0.156355E+03 0.961E-02 0.89 0.0 T 2 -156.3547906 0.318765E-04 0.894E-02 0.91 1.0 T 3 -156.3548498 -0.592485E-04 0.580E-02 0.90 1.0 T 4 -156.3548569 -0.710366E-05 0.366E-02 0.90 1.0 T 5 -156.3548671 -0.101803E-04 0.974E-03 0.90 1.1 T 6 -156.3548679 -0.802688E-06 0.451E-03 0.90 2.3 T 7 -156.3548680 -0.546235E-07 0.205E-03 0.90 5.1 T 8 -156.3548680 -0.555526E-07 0.109E-03 0.90 9.7 T 9 -156.3548680 -0.411029E-08 0.650E-04 0.90 16.2 T 10 -156.3548680 -0.254335E-08 0.232E-04 0.90 45.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4713256 Eh change -0.6196747E-03 Eh gradient norm : 0.0101609 Eh/α predicted -0.5464557E-03 ( -11.82%) displ. norm : 0.8098370 α lambda -0.7555375E-03 maximum displ.: 0.3732848 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.3562866 -0.156356E+03 0.919E-02 0.89 0.0 T 2 -156.3562830 0.367674E-05 0.759E-02 0.89 1.0 T 3 -156.3563116 -0.286917E-04 0.575E-02 0.89 1.0 T 4 -156.3563254 -0.137602E-04 0.306E-02 0.89 1.0 T 5 -156.3563313 -0.592510E-05 0.699E-03 0.90 1.5 T 6 -156.3563316 -0.290334E-06 0.584E-03 0.89 1.8 T 7 -156.3563319 -0.251778E-06 0.183E-03 0.89 5.8 T 8 -156.3563319 -0.399757E-07 0.103E-03 0.89 10.2 T 9 -156.3563319 -0.342072E-08 0.865E-04 0.89 12.2 T 10 -156.3563319 -0.491414E-08 0.255E-04 0.89 41.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4720147 Eh change -0.6891317E-03 Eh gradient norm : 0.0093439 Eh/α predicted -0.6255301E-03 ( -9.23%) displ. norm : 0.8687961 α lambda -0.8035898E-03 maximum displ.: 0.4096281 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.3500920 -0.156350E+03 0.107E-01 0.89 0.0 T 2 -156.3500195 0.724859E-04 0.843E-02 0.87 1.0 T 3 -156.3500751 -0.556286E-04 0.677E-02 0.89 1.0 T 4 -156.3501695 -0.943241E-04 0.451E-02 0.89 1.0 T 5 -156.3501764 -0.697369E-05 0.101E-02 0.89 1.0 T 6 -156.3501772 -0.780998E-06 0.523E-03 0.89 2.0 T 7 -156.3501775 -0.266633E-06 0.230E-03 0.89 4.6 T 8 -156.3501775 -0.321751E-07 0.127E-03 0.89 8.3 T 9 -156.3501775 -0.113259E-07 0.805E-04 0.89 13.1 T 10 -156.3501775 -0.560479E-08 0.279E-04 0.89 37.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.4727333 Eh change -0.7185364E-03 Eh gradient norm : 0.0144651 Eh/α predicted -0.7050858E-03 ( -1.87%) displ. norm : 0.7603902 α lambda -0.1243916E-02 maximum displ.: 0.3172545 α in ANC's #11, #2, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.3630048 -0.156363E+03 0.145E-01 0.86 0.0 T 2 -156.3615327 0.147210E-02 0.181E-01 0.80 1.0 T 3 -156.3639045 -0.237182E-02 0.813E-02 0.85 1.0 T 4 -156.3638895 0.150353E-04 0.611E-02 0.85 1.0 T 5 -156.3639620 -0.724946E-04 0.212E-02 0.85 1.0 T 6 -156.3639616 0.439416E-06 0.138E-02 0.85 1.0 T 7 -156.3639644 -0.281969E-05 0.278E-03 0.85 3.8 T 8 -156.3639645 -0.105283E-06 0.187E-03 0.85 5.6 T 9 -156.3639645 -0.267100E-07 0.965E-04 0.85 10.9 T 10 -156.3639645 -0.610339E-08 0.378E-04 0.85 27.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4729308 Eh change -0.1974863E-03 Eh gradient norm : 0.0262525 Eh/α predicted -0.9815710E-03 ( 397.03%) displ. norm : 0.5598668 α lambda -0.1380309E-02 maximum displ.: 0.2451063 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.3509017 -0.156351E+03 0.852E-02 0.85 0.0 T 2 -156.3508626 0.390985E-04 0.938E-02 0.85 1.0 T 3 -156.3509393 -0.767169E-04 0.473E-02 0.85 1.0 T 4 -156.3509350 0.428194E-05 0.345E-02 0.85 1.0 T 5 -156.3509464 -0.113985E-04 0.863E-03 0.85 1.2 T 6 -156.3509472 -0.818472E-06 0.367E-03 0.85 2.9 T 7 -156.3509473 -0.721469E-07 0.201E-03 0.85 5.2 T 8 -156.3509474 -0.585336E-07 0.695E-04 0.85 15.2 T 9 -156.3509474 -0.132121E-08 0.455E-04 0.85 23.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4739042 Eh change -0.9734838E-03 Eh gradient norm : 0.0148302 Eh/α predicted -0.9065032E-03 ( -6.88%) displ. norm : 0.6601551 α lambda -0.8516056E-03 maximum displ.: 0.3331940 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.3462356 -0.156346E+03 0.884E-02 0.85 0.0 T 2 -156.3462242 0.113396E-04 0.101E-01 0.84 1.0 T 3 -156.3462605 -0.362349E-04 0.442E-02 0.84 1.0 T 4 -156.3462573 0.317423E-05 0.276E-02 0.85 1.0 T 5 -156.3462634 -0.612717E-05 0.810E-03 0.85 1.3 T 6 -156.3462640 -0.622721E-06 0.377E-03 0.84 2.8 T 7 -156.3462641 -0.384157E-07 0.198E-03 0.84 5.3 T 8 -156.3462641 -0.371635E-07 0.957E-04 0.85 11.0 T 9 -156.3462641 -0.667845E-08 0.584E-04 0.84 18.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4746162 Eh change -0.7119609E-03 Eh gradient norm : 0.0170682 Eh/α predicted -0.6113745E-03 ( -14.13%) displ. norm : 0.5463229 α lambda -0.1128960E-02 maximum displ.: 0.3057980 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.3524328 -0.156352E+03 0.104E-01 0.86 0.0 T 2 -156.3523315 0.101313E-03 0.169E-01 0.84 1.0 T 3 -156.3525182 -0.186728E-03 0.409E-02 0.84 1.0 T 4 -156.3525055 0.127696E-04 0.396E-02 0.85 1.0 T 5 -156.3525199 -0.144187E-04 0.104E-02 0.85 1.0 T 6 -156.3525208 -0.904760E-06 0.681E-03 0.85 1.5 T 7 -156.3525210 -0.216683E-06 0.221E-03 0.85 4.8 T 8 -156.3525211 -0.533107E-07 0.711E-04 0.85 14.8 T 9 -156.3525211 -0.511977E-08 0.508E-04 0.85 20.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.039 sec * total energy : -154.4752823 Eh change -0.6660575E-03 Eh gradient norm : 0.0140929 Eh/α predicted -0.7329614E-03 ( 10.04%) displ. norm : 0.7483479 α lambda -0.1137706E-02 maximum displ.: 0.3952103 α in ANC's #2, #11, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.3534211 -0.156353E+03 0.102E-01 0.84 0.0 T 2 -156.3533113 0.109801E-03 0.912E-02 0.82 1.0 T 3 -156.3534922 -0.180904E-03 0.554E-02 0.83 1.0 T 4 -156.3535425 -0.503076E-04 0.477E-02 0.83 1.0 T 5 -156.3535495 -0.699253E-05 0.119E-02 0.83 1.0 T 6 -156.3535504 -0.894044E-06 0.567E-03 0.83 1.9 T 7 -156.3535508 -0.374237E-06 0.277E-03 0.83 3.8 T 8 -156.3535508 -0.360855E-07 0.144E-03 0.83 7.3 T 9 -156.3535508 -0.121802E-07 0.979E-04 0.83 10.8 T 10 -156.3535509 -0.128842E-07 0.313E-04 0.83 33.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4762018 Eh change -0.9195757E-03 Eh gradient norm : 0.0156804 Eh/α predicted -0.8874309E-03 ( -3.50%) displ. norm : 0.6312803 α lambda -0.1168260E-02 maximum displ.: 0.3390955 α in ANC's #2, #11, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.3568624 -0.156357E+03 0.988E-02 0.82 0.0 T 2 -156.3567438 0.118622E-03 0.100E-01 0.80 1.0 T 3 -156.3569747 -0.230867E-03 0.515E-02 0.81 1.0 T 4 -156.3569938 -0.191002E-04 0.447E-02 0.81 1.0 T 5 -156.3570009 -0.713250E-05 0.920E-03 0.81 1.1 T 6 -156.3570012 -0.300222E-06 0.552E-03 0.81 1.9 T 7 -156.3570015 -0.295897E-06 0.247E-03 0.81 4.3 T 8 -156.3570015 -0.242754E-07 0.130E-03 0.81 8.1 T 9 -156.3570015 0.103088E-08 0.957E-04 0.81 11.0 T 10 -156.3570016 -0.189904E-07 0.269E-04 0.81 39.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.4770701 Eh change -0.8682597E-03 Eh gradient norm : 0.0193098 Eh/α predicted -0.8169147E-03 ( -5.91%) displ. norm : 0.7035972 α lambda -0.1093331E-02 maximum displ.: 0.3994066 α in ANC's #2, #11, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.3561054 -0.156356E+03 0.102E-01 0.80 0.0 T 2 -156.3560750 0.303872E-04 0.131E-01 0.78 1.0 T 3 -156.3561828 -0.107843E-03 0.461E-02 0.78 1.0 T 4 -156.3561755 0.733662E-05 0.328E-02 0.79 1.0 T 5 -156.3561857 -0.101789E-04 0.105E-02 0.79 1.0 T 6 -156.3561866 -0.983060E-06 0.944E-03 0.79 1.1 T 7 -156.3561870 -0.346320E-06 0.246E-03 0.79 4.3 T 8 -156.3561871 -0.749524E-07 0.123E-03 0.79 8.6 T 9 -156.3561871 -0.115465E-07 0.879E-04 0.79 12.0 T 10 -156.3561871 -0.597038E-08 0.268E-04 0.79 39.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.4779932 Eh change -0.9230550E-03 Eh gradient norm : 0.0155221 Eh/α predicted -0.8172972E-03 ( -11.46%) displ. norm : 0.6166666 α lambda -0.1473321E-02 maximum displ.: 0.3628582 α in ANC's #2, #4, #17, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.3736676 -0.156374E+03 0.132E-01 0.79 0.0 T 2 -156.3732647 0.402911E-03 0.247E-01 0.77 1.0 T 3 -156.3739856 -0.720922E-03 0.502E-02 0.78 1.0 T 4 -156.3739653 0.202480E-04 0.472E-02 0.78 1.0 T 5 -156.3739974 -0.320534E-04 0.203E-02 0.78 1.0 T 6 -156.3739982 -0.759640E-06 0.106E-02 0.78 1.0 T 7 -156.3740015 -0.330227E-05 0.343E-03 0.78 3.1 T 8 -156.3740017 -0.220189E-06 0.124E-03 0.78 8.5 T 9 -156.3740017 -0.159832E-08 0.102E-03 0.78 10.3 T 10 -156.3740017 -0.187322E-07 0.468E-04 0.78 22.5 T 11 -156.3740017 -0.288108E-08 0.235E-04 0.78 44.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -154.4787503 Eh change -0.7571186E-03 Eh gradient norm : 0.0191021 Eh/α predicted -0.1016797E-02 ( 34.30%) displ. norm : 0.7708943 α lambda -0.1460385E-02 maximum displ.: 0.4364317 α in ANC's #2, #10, #1, ... * RMSD in coord.: 1.2214420 α energy gain -0.1106596E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9768710550911400E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010079 0.010152 0.010219 0.010324 0.010363 0.010570 0.010642 0.010887 0.011114 0.011202 0.011377 Highest eigenvalues 2.150735 2.171464 2.174236 2.177928 2.181529 2.183722 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.3595758 -0.156360E+03 0.112E-01 0.77 0.0 T 2 -156.3595317 0.440868E-04 0.131E-01 0.76 1.0 T 3 -156.3596597 -0.127999E-03 0.551E-02 0.76 1.0 T 4 -156.3596493 0.104393E-04 0.310E-02 0.76 1.0 T 5 -156.3596659 -0.166032E-04 0.899E-03 0.76 1.2 T 6 -156.3596674 -0.145690E-05 0.587E-03 0.76 1.8 T 7 -156.3596676 -0.274539E-06 0.299E-03 0.76 3.5 T 8 -156.3596677 -0.243192E-07 0.159E-03 0.76 6.6 T 9 -156.3596677 -0.201981E-07 0.970E-04 0.76 10.9 T 10 -156.3596677 -0.776498E-08 0.321E-04 0.76 32.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.4796944 Eh change -0.9441074E-03 Eh gradient norm : 0.0131230 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1215681 α lambda -0.4143440E-03 maximum displ.: 0.0573619 α in ANC's #2, #21, #16, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.3637979 -0.156364E+03 0.306E-02 0.76 0.0 T 2 -156.3637908 0.717888E-05 0.337E-02 0.76 1.0 T 3 -156.3638091 -0.183702E-04 0.173E-02 0.76 1.0 T 4 -156.3638075 0.162593E-05 0.136E-02 0.76 1.0 T 5 -156.3638102 -0.274687E-05 0.414E-03 0.76 2.5 T 6 -156.3638103 -0.310717E-08 0.227E-03 0.76 4.7 T 7 -156.3638104 -0.126138E-06 0.767E-04 0.76 13.7 T 8 -156.3638104 -0.700641E-08 0.341E-04 0.76 30.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4800041 Eh change -0.3097192E-03 Eh gradient norm : 0.0044484 Eh/α predicted -0.2102390E-03 ( -32.12%) displ. norm : 0.2775084 α lambda -0.4836094E-03 maximum displ.: 0.1386219 α in ANC's #2, #16, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.3677463 -0.156368E+03 0.506E-02 0.76 0.0 T 2 -156.3677296 0.167640E-04 0.580E-02 0.76 1.0 T 3 -156.3677722 -0.426867E-04 0.286E-02 0.76 1.0 T 4 -156.3677620 0.102866E-04 0.206E-02 0.75 1.0 T 5 -156.3677743 -0.123353E-04 0.678E-03 0.76 1.6 T 6 -156.3677743 -0.432547E-07 0.314E-03 0.76 3.4 T 7 -156.3677746 -0.239756E-06 0.124E-03 0.76 8.5 T 8 -156.3677746 -0.239961E-07 0.593E-04 0.76 17.8 T 9 -156.3677746 -0.343917E-08 0.407E-04 0.76 25.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4803636 Eh change -0.3595366E-03 Eh gradient norm : 0.0083220 Eh/α predicted -0.2604555E-03 ( -27.56%) displ. norm : 0.4227246 α lambda -0.5154511E-03 maximum displ.: 0.2144618 α in ANC's #2, #16, #21, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.3683691 -0.156368E+03 0.693E-02 0.75 0.0 T 2 -156.3683514 0.177317E-04 0.722E-02 0.75 1.0 T 3 -156.3683963 -0.449355E-04 0.390E-02 0.75 1.0 T 4 -156.3683881 0.827024E-05 0.241E-02 0.75 1.0 T 5 -156.3684008 -0.127406E-04 0.781E-03 0.75 1.3 T 6 -156.3684010 -0.174695E-06 0.405E-03 0.75 2.6 T 7 -156.3684012 -0.217803E-06 0.143E-03 0.75 7.4 T 8 -156.3684012 -0.200135E-07 0.683E-04 0.75 15.4 T 9 -156.3684012 -0.672250E-08 0.518E-04 0.75 20.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4807818 Eh change -0.4182106E-03 Eh gradient norm : 0.0127241 Eh/α predicted -0.3037806E-03 ( -27.36%) displ. norm : 0.5938704 α lambda -0.6851737E-03 maximum displ.: 0.3048056 α in ANC's #2, #16, #21, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.3657832 -0.156366E+03 0.961E-02 0.74 0.0 T 2 -156.3657514 0.317758E-04 0.107E-01 0.74 1.0 T 3 -156.3658260 -0.745604E-04 0.514E-02 0.73 1.0 T 4 -156.3658148 0.111362E-04 0.368E-02 0.73 1.0 T 5 -156.3658321 -0.172332E-04 0.102E-02 0.73 1.0 T 6 -156.3658325 -0.389017E-06 0.467E-03 0.73 2.3 T 7 -156.3658327 -0.277545E-06 0.200E-03 0.73 5.3 T 8 -156.3658328 -0.359108E-07 0.110E-03 0.73 9.6 T 9 -156.3658328 -0.107932E-07 0.665E-04 0.73 15.8 T 10 -156.3658328 -0.472716E-08 0.206E-04 0.73 51.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -154.4813224 Eh change -0.5405776E-03 Eh gradient norm : 0.0123158 Eh/α predicted -0.4634126E-03 ( -14.27%) displ. norm : 0.5761713 α lambda -0.6630684E-03 maximum displ.: 0.3135614 α in ANC's #2, #16, #21, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.3627966 -0.156363E+03 0.916E-02 0.73 0.0 T 2 -156.3627713 0.253282E-04 0.106E-01 0.72 1.0 T 3 -156.3628273 -0.559872E-04 0.447E-02 0.72 1.0 T 4 -156.3628259 0.133100E-05 0.134E-02 0.73 1.0 T 5 -156.3628308 -0.490265E-05 0.711E-03 0.73 1.5 T 6 -156.3628316 -0.733935E-06 0.453E-03 0.72 2.3 T 7 -156.3628316 -0.584377E-07 0.173E-03 0.72 6.1 T 8 -156.3628317 -0.448997E-07 0.960E-04 0.73 11.0 T 9 -156.3628317 -0.132760E-07 0.572E-04 0.72 18.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4818293 Eh change -0.5068293E-03 Eh gradient norm : 0.0077622 Eh/α predicted -0.4415949E-03 ( -12.87%) displ. norm : 0.4747715 α lambda -0.5179053E-03 maximum displ.: 0.2837227 α in ANC's #2, #16, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.3635038 -0.156364E+03 0.814E-02 0.72 0.0 T 2 -156.3634742 0.296180E-04 0.109E-01 0.72 1.0 T 3 -156.3635297 -0.555543E-04 0.352E-02 0.72 1.0 T 4 -156.3635274 0.232026E-05 0.284E-02 0.72 1.0 T 5 -156.3635314 -0.400558E-05 0.759E-03 0.72 1.4 T 6 -156.3635320 -0.595867E-06 0.238E-03 0.72 4.4 T 7 -156.3635321 -0.387911E-07 0.147E-03 0.72 7.2 T 8 -156.3635321 -0.165448E-07 0.722E-04 0.72 14.6 T 9 -156.3635321 -0.733107E-08 0.398E-04 0.72 26.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4822318 Eh change -0.4025067E-03 Eh gradient norm : 0.0069506 Eh/α predicted -0.3173227E-03 ( -21.16%) displ. norm : 0.4568932 α lambda -0.4162092E-03 maximum displ.: 0.2882549 α in ANC's #2, #16, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.3653070 -0.156365E+03 0.802E-02 0.72 0.0 T 2 -156.3652652 0.418104E-04 0.114E-01 0.71 1.0 T 3 -156.3653354 -0.701488E-04 0.327E-02 0.72 1.0 T 4 -156.3653326 0.280438E-05 0.307E-02 0.72 1.0 T 5 -156.3653366 -0.402767E-05 0.713E-03 0.72 1.5 T 6 -156.3653372 -0.634022E-06 0.215E-03 0.72 4.9 T 7 -156.3653373 -0.465265E-07 0.122E-03 0.72 8.6 T 8 -156.3653373 -0.217679E-07 0.628E-04 0.72 16.8 T 9 -156.3653373 -0.432442E-08 0.494E-04 0.72 21.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.039 sec * total energy : -154.4825791 Eh change -0.3473588E-03 Eh gradient norm : 0.0077763 Eh/α predicted -0.2515474E-03 ( -27.58%) displ. norm : 0.4727447 α lambda -0.4188061E-03 maximum displ.: 0.3099995 α in ANC's #2, #4, #16, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.3680741 -0.156368E+03 0.876E-02 0.73 0.0 T 2 -156.3680144 0.597091E-04 0.129E-01 0.71 1.0 T 3 -156.3681114 -0.969650E-04 0.335E-02 0.72 1.0 T 4 -156.3681059 0.546145E-05 0.331E-02 0.72 1.0 T 5 -156.3681123 -0.640335E-05 0.720E-03 0.72 1.5 T 6 -156.3681131 -0.743100E-06 0.224E-03 0.72 4.7 T 7 -156.3681132 -0.100812E-06 0.136E-03 0.72 7.7 T 8 -156.3681132 -0.351021E-07 0.741E-04 0.72 14.2 T 9 -156.3681132 -0.342249E-08 0.509E-04 0.72 20.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4829286 Eh change -0.3494302E-03 Eh gradient norm : 0.0063347 Eh/α predicted -0.2562026E-03 ( -26.68%) displ. norm : 0.4935612 α lambda -0.3829833E-03 maximum displ.: 0.3303101 α in ANC's #2, #4, #16, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.3688503 -0.156369E+03 0.883E-02 0.72 0.0 T 2 -156.3687978 0.524928E-04 0.122E-01 0.71 1.0 T 3 -156.3688862 -0.883192E-04 0.372E-02 0.71 1.0 T 4 -156.3688822 0.400117E-05 0.347E-02 0.72 1.0 T 5 -156.3688878 -0.566624E-05 0.759E-03 0.72 1.4 T 6 -156.3688887 -0.852145E-06 0.262E-03 0.71 4.0 T 7 -156.3688888 -0.894326E-07 0.156E-03 0.71 6.8 T 8 -156.3688888 -0.200897E-07 0.691E-04 0.71 15.2 T 9 -156.3688888 -0.522977E-08 0.462E-04 0.71 22.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.039 sec * total energy : -154.4832414 Eh change -0.3128266E-03 Eh gradient norm : 0.0055020 Eh/α predicted -0.2381404E-03 ( -23.87%) displ. norm : 0.4377238 α lambda -0.3144853E-03 maximum displ.: 0.3039722 α in ANC's #2, #4, #16, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.3705348 -0.156371E+03 0.791E-02 0.72 0.0 T 2 -156.3705029 0.318620E-04 0.103E-01 0.70 1.0 T 3 -156.3705600 -0.570560E-04 0.330E-02 0.71 1.0 T 4 -156.3705543 0.566528E-05 0.209E-02 0.71 1.0 T 5 -156.3705615 -0.716474E-05 0.599E-03 0.71 1.8 T 6 -156.3705619 -0.378476E-06 0.238E-03 0.71 4.4 T 7 -156.3705619 -0.512300E-07 0.113E-03 0.71 9.3 T 8 -156.3705619 -0.705009E-08 0.519E-04 0.71 20.3 T 9 -156.3705619 -0.622106E-08 0.298E-04 0.71 35.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4834953 Eh change -0.2539509E-03 Eh gradient norm : 0.0051087 Eh/α predicted -0.1873714E-03 ( -26.22%) displ. norm : 0.3947549 α lambda -0.2603727E-03 maximum displ.: 0.2761857 α in ANC's #2, #4, #15, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.3698216 -0.156370E+03 0.659E-02 0.71 0.0 T 2 -156.3698111 0.104726E-04 0.740E-02 0.70 1.0 T 3 -156.3698340 -0.229154E-04 0.315E-02 0.70 1.0 T 4 -156.3698328 0.117726E-05 0.196E-02 0.70 1.0 T 5 -156.3698360 -0.313804E-05 0.418E-03 0.70 2.5 T 6 -156.3698362 -0.257941E-06 0.224E-03 0.70 4.7 T 7 -156.3698362 -0.176740E-07 0.118E-03 0.70 8.9 T 8 -156.3698362 -0.132378E-07 0.380E-04 0.70 27.8 T 9 -156.3698362 -0.292084E-08 0.224E-04 0.70 47.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4837211 Eh change -0.2257492E-03 Eh gradient norm : 0.0050324 Eh/α predicted -0.1504754E-03 ( -33.34%) displ. norm : 0.3706528 α lambda -0.2538197E-03 maximum displ.: 0.2645831 α in ANC's #2, #4, #15, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.3698921 -0.156370E+03 0.601E-02 0.70 0.0 T 2 -156.3698854 0.668631E-05 0.617E-02 0.69 1.0 T 3 -156.3699002 -0.147395E-04 0.309E-02 0.69 1.0 T 4 -156.3698993 0.901643E-06 0.206E-02 0.69 1.0 T 5 -156.3699020 -0.273969E-05 0.344E-03 0.69 3.1 T 6 -156.3699022 -0.201332E-06 0.157E-03 0.69 6.7 T 7 -156.3699022 0.298724E-08 0.977E-04 0.69 10.8 T 8 -156.3699022 -0.127997E-07 0.325E-04 0.69 32.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4839478 Eh change -0.2266892E-03 Eh gradient norm : 0.0045109 Eh/α predicted -0.1443513E-03 ( -36.32%) displ. norm : 0.4082374 α lambda -0.2790289E-03 maximum displ.: 0.2915544 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.3689756 -0.156369E+03 0.643E-02 0.69 0.0 T 2 -156.3689689 0.673386E-05 0.626E-02 0.69 1.0 T 3 -156.3689838 -0.149244E-04 0.351E-02 0.69 1.0 T 4 -156.3689827 0.109575E-05 0.276E-02 0.69 1.0 T 5 -156.3689864 -0.373891E-05 0.429E-03 0.69 2.5 T 6 -156.3689867 -0.286653E-06 0.170E-03 0.69 6.2 T 7 -156.3689867 -0.249833E-08 0.864E-04 0.69 12.2 T 8 -156.3689867 -0.120807E-07 0.361E-04 0.69 29.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4841938 Eh change -0.2460622E-03 Eh gradient norm : 0.0038899 Eh/α predicted -0.1627682E-03 ( -33.85%) displ. norm : 0.4320188 α lambda -0.2776380E-03 maximum displ.: 0.3089333 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.3690619 -0.156369E+03 0.666E-02 0.68 0.0 T 2 -156.3690599 0.199624E-05 0.610E-02 0.68 1.0 T 3 -156.3690687 -0.883205E-05 0.347E-02 0.68 1.0 T 4 -156.3690665 0.223178E-05 0.287E-02 0.68 1.0 T 5 -156.3690705 -0.399873E-05 0.320E-03 0.68 3.3 T 6 -156.3690707 -0.238348E-06 0.138E-03 0.68 7.6 T 7 -156.3690707 -0.987967E-09 0.865E-04 0.68 12.2 T 8 -156.3690707 -0.704625E-08 0.450E-04 0.68 23.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.039 sec * total energy : -154.4844339 Eh change -0.2400762E-03 Eh gradient norm : 0.0036919 Eh/α predicted -0.1647329E-03 ( -31.38%) displ. norm : 0.4270529 α lambda -0.2524064E-03 maximum displ.: 0.3077127 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.3681665 -0.156368E+03 0.620E-02 0.68 0.0 T 2 -156.3681632 0.329680E-05 0.565E-02 0.68 1.0 T 3 -156.3681737 -0.104885E-04 0.331E-02 0.68 1.0 T 4 -156.3681714 0.228313E-05 0.288E-02 0.68 1.0 T 5 -156.3681759 -0.448634E-05 0.317E-03 0.68 3.3 T 6 -156.3681761 -0.231593E-06 0.144E-03 0.68 7.3 T 7 -156.3681762 -0.664161E-08 0.754E-04 0.68 14.0 T 8 -156.3681762 -0.482640E-08 0.374E-04 0.68 28.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4846502 Eh change -0.2163146E-03 Eh gradient norm : 0.0041641 Eh/α predicted -0.1492242E-03 ( -31.02%) displ. norm : 0.4060815 α lambda -0.2293119E-03 maximum displ.: 0.2929304 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.3688554 -0.156369E+03 0.565E-02 0.68 0.0 T 2 -156.3688545 0.870498E-06 0.508E-02 0.68 1.0 T 3 -156.3688617 -0.723055E-05 0.262E-02 0.68 1.0 T 4 -156.3688611 0.613614E-06 0.107E-02 0.68 1.0 T 5 -156.3688626 -0.143653E-05 0.264E-03 0.68 4.0 T 6 -156.3688626 -0.753082E-07 0.115E-03 0.68 9.2 T 7 -156.3688626 -0.308273E-08 0.714E-04 0.68 14.8 T 8 -156.3688626 -0.247584E-08 0.325E-04 0.68 32.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4848492 Eh change -0.1989620E-03 Eh gradient norm : 0.0035819 Eh/α predicted -0.1335670E-03 ( -32.87%) displ. norm : 0.4155175 α lambda -0.2259412E-03 maximum displ.: 0.2997714 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.3693596 -0.156369E+03 0.516E-02 0.68 0.0 T 2 -156.3693589 0.731662E-06 0.438E-02 0.68 1.0 T 3 -156.3693657 -0.685850E-05 0.240E-02 0.68 1.0 T 4 -156.3693656 0.794436E-07 0.134E-02 0.68 1.0 T 5 -156.3693668 -0.112233E-05 0.313E-03 0.68 3.4 T 6 -156.3693669 -0.989218E-07 0.127E-03 0.68 8.3 T 7 -156.3693669 -0.895545E-08 0.592E-04 0.68 17.8 T 8 -156.3693669 -0.223483E-08 0.286E-04 0.68 36.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.039 sec * total energy : -154.4850503 Eh change -0.2011112E-03 Eh gradient norm : 0.0036442 Eh/α predicted -0.1324766E-03 ( -34.13%) displ. norm : 0.4324678 α lambda -0.2348280E-03 maximum displ.: 0.3093993 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.3696472 -0.156370E+03 0.490E-02 0.68 0.0 T 2 -156.3696459 0.132228E-05 0.432E-02 0.68 1.0 T 3 -156.3696536 -0.768140E-05 0.236E-02 0.68 1.0 T 4 -156.3696528 0.759542E-06 0.214E-02 0.68 1.0 T 5 -156.3696548 -0.193990E-05 0.347E-03 0.68 3.0 T 6 -156.3696549 -0.148606E-06 0.149E-03 0.68 7.1 T 7 -156.3696549 -0.697830E-08 0.709E-04 0.68 14.9 T 8 -156.3696549 -0.547243E-08 0.326E-04 0.68 32.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4852613 Eh change -0.2109623E-03 Eh gradient norm : 0.0035078 Eh/α predicted -0.1393773E-03 ( -33.93%) displ. norm : 0.4789045 α lambda -0.2607411E-03 maximum displ.: 0.3390073 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.3707300 -0.156371E+03 0.512E-02 0.68 0.0 T 2 -156.3707268 0.321666E-05 0.476E-02 0.67 1.0 T 3 -156.3707365 -0.971678E-05 0.267E-02 0.67 1.0 T 4 -156.3707361 0.392389E-06 0.255E-02 0.68 1.0 T 5 -156.3707383 -0.216511E-05 0.402E-03 0.68 2.6 T 6 -156.3707385 -0.197760E-06 0.162E-03 0.67 6.5 T 7 -156.3707385 -0.684648E-08 0.748E-04 0.67 14.1 T 8 -156.3707385 -0.703346E-08 0.347E-04 0.67 30.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4854933 Eh change -0.2320848E-03 Eh gradient norm : 0.0037563 Eh/α predicted -0.1602752E-03 ( -30.94%) displ. norm : 0.5196486 α lambda -0.2727406E-03 maximum displ.: 0.3646251 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.3703474 -0.156370E+03 0.533E-02 0.68 0.0 T 2 -156.3703454 0.199566E-05 0.495E-02 0.67 1.0 T 3 -156.3703544 -0.896282E-05 0.274E-02 0.67 1.0 T 4 -156.3703537 0.704250E-06 0.235E-02 0.67 1.0 T 5 -156.3703560 -0.230108E-05 0.363E-03 0.67 2.9 T 6 -156.3703561 -0.180022E-06 0.208E-03 0.67 5.1 T 7 -156.3703562 -0.146173E-07 0.725E-04 0.67 14.5 T 8 -156.3703562 -0.573425E-08 0.347E-04 0.67 30.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4857370 Eh change -0.2436835E-03 Eh gradient norm : 0.0034791 Eh/α predicted -0.1732004E-03 ( -28.92%) displ. norm : 0.5199651 α lambda -0.2597969E-03 maximum displ.: 0.3661315 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.3704784 -0.156370E+03 0.540E-02 0.67 0.0 T 2 -156.3704752 0.318854E-05 0.515E-02 0.66 1.0 T 3 -156.3704844 -0.918870E-05 0.270E-02 0.67 1.0 T 4 -156.3704836 0.827060E-06 0.215E-02 0.67 1.0 T 5 -156.3704858 -0.225726E-05 0.270E-03 0.67 3.9 T 6 -156.3704860 -0.131125E-06 0.165E-03 0.67 6.4 T 7 -156.3704860 -0.106901E-07 0.701E-04 0.67 15.0 T 8 -156.3704860 -0.282191E-08 0.331E-04 0.67 31.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4859708 Eh change -0.2337999E-03 Eh gradient norm : 0.0031859 Eh/α predicted -0.1650216E-03 ( -29.42%) displ. norm : 0.5243772 α lambda -0.2492342E-03 maximum displ.: 0.3723964 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -156.3701264 -0.156370E+03 0.549E-02 0.67 0.0 T 2 -156.3701242 0.224430E-05 0.493E-02 0.66 1.0 T 3 -156.3701310 -0.681517E-05 0.292E-02 0.66 1.0 T 4 -156.3701306 0.419886E-06 0.223E-02 0.66 1.0 T 5 -156.3701329 -0.229224E-05 0.297E-03 0.66 3.5 T 6 -156.3701330 -0.138854E-06 0.161E-03 0.66 6.6 T 7 -156.3701330 -0.713803E-08 0.681E-04 0.66 15.5 T 8 -156.3701330 -0.413777E-08 0.325E-04 0.66 32.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4861961 Eh change -0.2252774E-03 Eh gradient norm : 0.0033064 Eh/α predicted -0.1588842E-03 ( -29.47%) displ. norm : 0.5119371 α lambda -0.2355948E-03 maximum displ.: 0.3666446 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -156.3700303 -0.156370E+03 0.555E-02 0.66 0.0 T 2 -156.3700269 0.332989E-05 0.506E-02 0.65 1.0 T 3 -156.3700356 -0.863466E-05 0.291E-02 0.66 1.0 T 4 -156.3700349 0.631020E-06 0.201E-02 0.66 1.0 T 5 -156.3700375 -0.252478E-05 0.257E-03 0.66 4.1 T 6 -156.3700376 -0.119299E-06 0.101E-03 0.65 10.5 T 7 -156.3700376 0.463433E-08 0.885E-04 0.65 11.9 T 8 -156.3700376 -0.794495E-08 0.346E-04 0.65 30.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4864091 Eh change -0.2130387E-03 Eh gradient norm : 0.0030193 Eh/α predicted -0.1486725E-03 ( -30.21%) displ. norm : 0.5208314 α lambda -0.2332055E-03 maximum displ.: 0.3769850 α in ANC's #2, #4, #3, ... * RMSD in coord.: 0.9918105 α energy gain -0.7658865E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9735723014752493E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010161 0.010200 0.010295 0.010387 0.010602 0.010662 0.011003 0.011166 0.011253 0.011345 Highest eigenvalues 2.157855 2.158284 2.181224 2.183375 2.188753 2.215386 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -156.3696553 -0.156370E+03 0.575E-02 0.65 0.0 T 2 -156.3696539 0.138968E-05 0.477E-02 0.65 1.0 T 3 -156.3696587 -0.476656E-05 0.319E-02 0.65 1.0 T 4 -156.3696587 0.125100E-07 0.204E-02 0.65 1.0 T 5 -156.3696611 -0.242875E-05 0.233E-03 0.65 4.5 T 6 -156.3696612 -0.105696E-06 0.139E-03 0.65 7.6 T 7 -156.3696612 -0.516854E-08 0.762E-04 0.65 13.8 T 8 -156.3696612 -0.583660E-08 0.369E-04 0.65 28.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4866208 Eh change -0.2116691E-03 Eh gradient norm : 0.0033182 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0688246 α lambda -0.7291786E-04 maximum displ.: 0.0410747 α in ANC's #2, #6, #13, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -156.3707431 -0.156371E+03 0.132E-02 0.65 0.0 T 2 -156.3707429 0.144423E-06 0.110E-02 0.65 1.0 T 3 -156.3707436 -0.629301E-06 0.855E-03 0.65 1.2 T 4 -156.3707438 -0.210519E-06 0.233E-03 0.65 4.5 T 5 -156.3707440 -0.246316E-06 0.994E-04 0.65 10.6 T 6 -156.3707440 -0.267308E-07 0.389E-04 0.65 27.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4866840 Eh change -0.6316649E-04 Eh gradient norm : 0.0017818 Eh/α predicted -0.3686140E-04 ( -41.64%) displ. norm : 0.3375858 α lambda -0.1772281E-03 maximum displ.: 0.1931702 α in ANC's #2, #6, #13, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -156.3728778 -0.156373E+03 0.551E-02 0.65 0.0 T 2 -156.3728795 -0.162694E-05 0.395E-02 0.66 1.0 T 3 -156.3728787 0.761234E-06 0.391E-02 0.66 1.0 T 4 -156.3728866 -0.794042E-05 0.109E-02 0.66 1.0 T 5 -156.3728898 -0.315312E-05 0.486E-03 0.66 2.2 T 6 -156.3728901 -0.273774E-06 0.145E-03 0.66 7.3 T 7 -156.3728901 -0.151992E-07 0.130E-03 0.66 8.1 T 8 -156.3728901 -0.731799E-08 0.575E-04 0.66 18.3 T 9 -156.3728901 -0.355985E-08 0.205E-04 0.66 51.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4868518 Eh change -0.1677959E-03 Eh gradient norm : 0.0045589 Eh/α predicted -0.9310821E-04 ( -44.51%) displ. norm : 0.1952753 α lambda -0.1102538E-03 maximum displ.: 0.1161164 α in ANC's #2, #6, #14, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -156.3721131 -0.156372E+03 0.310E-02 0.66 0.0 T 2 -156.3721129 0.171580E-06 0.213E-02 0.66 1.0 T 3 -156.3721119 0.100260E-05 0.188E-02 0.66 1.0 T 4 -156.3721151 -0.324536E-05 0.856E-03 0.66 1.2 T 5 -156.3721159 -0.781704E-06 0.128E-03 0.66 8.2 T 6 -156.3721160 -0.371797E-07 0.756E-04 0.66 13.9 T 7 -156.3721160 -0.357625E-08 0.520E-04 0.66 20.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4869448 Eh change -0.9303004E-04 Eh gradient norm : 0.0045141 Eh/α predicted -0.5723586E-04 ( -38.48%) displ. norm : 0.3302848 α lambda -0.1846791E-03 maximum displ.: 0.1939156 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -156.3703761 -0.156370E+03 0.494E-02 0.66 0.0 T 2 -156.3703761 0.373737E-07 0.347E-02 0.66 1.0 T 3 -156.3703734 0.266443E-05 0.342E-02 0.66 1.0 T 4 -156.3703798 -0.633144E-05 0.136E-02 0.66 1.0 T 5 -156.3703822 -0.240628E-05 0.287E-03 0.66 3.7 T 6 -156.3703823 -0.135052E-06 0.124E-03 0.66 8.5 T 7 -156.3703823 -0.360623E-08 0.644E-04 0.66 16.4 T 8 -156.3703823 -0.219296E-08 0.301E-04 0.66 35.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4871040 Eh change -0.1592164E-03 Eh gradient norm : 0.0038385 Eh/α predicted -0.1024131E-03 ( -35.68%) displ. norm : 0.4402777 α lambda -0.2273256E-03 maximum displ.: 0.2622500 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -156.3684209 -0.156368E+03 0.695E-02 0.66 0.0 T 2 -156.3684207 0.222983E-06 0.563E-02 0.66 1.0 T 3 -156.3684283 -0.763484E-05 0.393E-02 0.66 1.0 T 4 -156.3684278 0.559717E-06 0.221E-02 0.66 1.0 T 5 -156.3684322 -0.441336E-05 0.356E-03 0.66 3.0 T 6 -156.3684324 -0.224512E-06 0.183E-03 0.66 5.8 T 7 -156.3684324 -0.302214E-08 0.966E-04 0.66 10.9 T 8 -156.3684324 -0.820265E-08 0.394E-04 0.66 26.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4872927 Eh change -0.1886688E-03 Eh gradient norm : 0.0033437 Eh/α predicted -0.1356997E-03 ( -28.08%) displ. norm : 0.4541875 α lambda -0.2119398E-03 maximum displ.: 0.2757446 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -156.3672206 -0.156367E+03 0.689E-02 0.66 0.0 T 2 -156.3672208 -0.192842E-06 0.522E-02 0.65 1.0 T 3 -156.3672234 -0.255439E-05 0.444E-02 0.66 1.0 T 4 -156.3672263 -0.295320E-05 0.179E-02 0.66 1.0 T 5 -156.3672303 -0.397238E-05 0.305E-03 0.66 3.5 T 6 -156.3672305 -0.156047E-06 0.178E-03 0.66 5.9 T 7 -156.3672305 -0.618169E-08 0.959E-04 0.66 11.0 T 8 -156.3672305 -0.576946E-08 0.349E-04 0.66 30.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4874698 Eh change -0.1771345E-03 Eh gradient norm : 0.0041447 Eh/α predicted -0.1278306E-03 ( -27.83%) displ. norm : 0.4506851 α lambda -0.2176155E-03 maximum displ.: 0.2786628 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -156.3672821 -0.156367E+03 0.689E-02 0.66 0.0 T 2 -156.3672819 0.252749E-06 0.545E-02 0.65 1.0 T 3 -156.3672860 -0.407662E-05 0.415E-02 0.66 1.0 T 4 -156.3672868 -0.812859E-06 0.187E-02 0.66 1.0 T 5 -156.3672902 -0.341753E-05 0.320E-03 0.66 3.3 T 6 -156.3672904 -0.163549E-06 0.172E-03 0.65 6.1 T 7 -156.3672904 -0.397711E-08 0.928E-04 0.65 11.4 T 8 -156.3672904 -0.589614E-08 0.372E-04 0.65 28.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4876581 Eh change -0.1882885E-03 Eh gradient norm : 0.0054456 Eh/α predicted -0.1309163E-03 ( -30.47%) displ. norm : 0.5171342 α lambda -0.2883865E-03 maximum displ.: 0.3243077 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -156.3686966 -0.156369E+03 0.760E-02 0.66 0.0 T 2 -156.3686950 0.160607E-05 0.562E-02 0.65 1.0 T 3 -156.3686923 0.273939E-05 0.544E-02 0.66 1.0 T 4 -156.3687006 -0.828000E-05 0.184E-02 0.66 1.0 T 5 -156.3687038 -0.323594E-05 0.374E-03 0.66 2.8 T 6 -156.3687040 -0.198098E-06 0.169E-03 0.66 6.2 T 7 -156.3687040 -0.175800E-08 0.866E-04 0.66 12.2 T 8 -156.3687040 -0.823158E-08 0.330E-04 0.66 32.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4879116 Eh change -0.2535309E-03 Eh gradient norm : 0.0059009 Eh/α predicted -0.1827544E-03 ( -27.92%) displ. norm : 0.6145540 α lambda -0.3691305E-03 maximum displ.: 0.3894849 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -156.3703730 -0.156370E+03 0.888E-02 0.66 0.0 T 2 -156.3703703 0.271676E-05 0.636E-02 0.66 1.0 T 3 -156.3703624 0.788367E-05 0.657E-02 0.66 1.0 T 4 -156.3703769 -0.145076E-04 0.256E-02 0.66 1.0 T 5 -156.3703811 -0.421741E-05 0.339E-03 0.66 3.1 T 6 -156.3703813 -0.197294E-06 0.198E-03 0.66 5.3 T 7 -156.3703813 -0.532091E-08 0.105E-03 0.66 10.1 T 8 -156.3703813 -0.147870E-07 0.409E-04 0.66 25.8 T 9 -156.3703813 -0.209351E-08 0.201E-04 0.66 52.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4882327 Eh change -0.3210536E-03 Eh gradient norm : 0.0052673 Eh/α predicted -0.2542715E-03 ( -20.80%) displ. norm : 0.6726906 α lambda -0.3798515E-03 maximum displ.: 0.4327945 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -156.3712000 -0.156371E+03 0.950E-02 0.67 0.0 T 2 -156.3711948 0.516801E-05 0.642E-02 0.67 1.0 T 3 -156.3711612 0.335611E-04 0.790E-02 0.67 1.0 T 4 -156.3712042 -0.429713E-04 0.185E-02 0.67 1.0 T 5 -156.3712113 -0.710180E-05 0.421E-03 0.67 2.5 T 6 -156.3712115 -0.186320E-06 0.208E-03 0.67 5.1 T 7 -156.3712116 -0.714360E-07 0.109E-03 0.67 9.6 T 8 -156.3712116 -0.140424E-07 0.435E-04 0.67 24.2 T 9 -156.3712116 -0.432109E-08 0.190E-04 0.67 55.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4885550 Eh change -0.3223010E-03 Eh gradient norm : 0.0040578 Eh/α predicted -0.2758697E-03 ( -14.41%) displ. norm : 0.6503421 α lambda -0.3297318E-03 maximum displ.: 0.4269525 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -156.3716181 -0.156372E+03 0.899E-02 0.67 0.0 T 2 -156.3716140 0.404966E-05 0.582E-02 0.67 1.0 T 3 -156.3715700 0.440174E-04 0.687E-02 0.67 1.0 T 4 -156.3716236 -0.535855E-04 0.252E-02 0.67 1.0 T 5 -156.3716295 -0.587612E-05 0.282E-03 0.67 3.7 T 6 -156.3716296 -0.125500E-06 0.211E-03 0.67 5.0 T 7 -156.3716296 -0.537546E-07 0.980E-04 0.67 10.8 T 8 -156.3716296 -0.469191E-08 0.422E-04 0.67 25.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4888327 Eh change -0.2777153E-03 Eh gradient norm : 0.0034623 Eh/α predicted -0.2345949E-03 ( -15.53%) displ. norm : 0.6329945 α lambda -0.2906074E-03 maximum displ.: 0.4257089 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -156.3714485 -0.156371E+03 0.854E-02 0.67 0.0 T 2 -156.3714434 0.504302E-05 0.540E-02 0.68 1.0 T 3 -156.3713675 0.758925E-04 0.660E-02 0.67 1.0 T 4 -156.3714551 -0.876048E-04 0.185E-02 0.67 1.0 T 5 -156.3714620 -0.691477E-05 0.325E-03 0.67 3.2 T 6 -156.3714622 -0.129078E-06 0.198E-03 0.67 5.3 T 7 -156.3714622 -0.622470E-07 0.954E-04 0.67 11.0 T 8 -156.3714622 -0.590981E-08 0.477E-04 0.67 22.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4890851 Eh change -0.2524060E-03 Eh gradient norm : 0.0039050 Eh/α predicted -0.2035242E-03 ( -19.37%) displ. norm : 0.6379630 α lambda -0.3000473E-03 maximum displ.: 0.4386863 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -156.3715822 -0.156372E+03 0.849E-02 0.67 0.0 T 2 -156.3715790 0.321151E-05 0.555E-02 0.67 1.0 T 3 -156.3715489 0.300625E-04 0.566E-02 0.67 1.0 T 4 -156.3715918 -0.428913E-04 0.187E-02 0.67 1.0 T 5 -156.3715954 -0.364652E-05 0.243E-03 0.67 4.3 T 6 -156.3715955 -0.100634E-06 0.117E-03 0.67 9.0 T 7 -156.3715956 -0.335164E-07 0.706E-04 0.67 14.9 T 8 -156.3715956 -0.161003E-08 0.605E-04 0.67 17.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4893507 Eh change -0.2655424E-03 Eh gradient norm : 0.0045728 Eh/α predicted -0.2110843E-03 ( -20.51%) displ. norm : 0.7047330 α lambda -0.3366179E-03 maximum displ.: 0.4923131 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -156.3694216 -0.156369E+03 0.939E-02 0.66 0.0 T 2 -156.3694221 -0.486314E-06 0.619E-02 0.67 1.0 T 3 -156.3694028 0.192685E-04 0.666E-02 0.66 1.0 T 4 -156.3694287 -0.258988E-04 0.200E-02 0.66 1.0 T 5 -156.3694346 -0.589959E-05 0.312E-03 0.66 3.4 T 6 -156.3694348 -0.153432E-06 0.214E-03 0.66 4.9 T 7 -156.3694348 -0.436101E-07 0.107E-03 0.66 9.9 T 8 -156.3694348 -0.566112E-08 0.490E-04 0.66 21.5 T 9 -156.3694349 -0.322547E-08 0.189E-04 0.66 55.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4896528 Eh change -0.3021101E-03 Eh gradient norm : 0.0053309 Eh/α predicted -0.2518987E-03 ( -16.62%) displ. norm : 0.7219397 α lambda -0.4865582E-03 maximum displ.: 0.5113393 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -156.3755494 -0.156376E+03 0.105E-01 0.65 0.0 T 2 -156.3755510 -0.163018E-05 0.846E-02 0.66 1.0 T 3 -156.3755630 -0.119853E-04 0.619E-02 0.65 1.0 T 4 -156.3755617 0.125785E-05 0.393E-02 0.65 1.0 T 5 -156.3755723 -0.106084E-04 0.506E-03 0.65 2.1 T 6 -156.3755728 -0.413644E-06 0.335E-03 0.65 3.1 T 7 -156.3755728 -0.509584E-07 0.139E-03 0.65 7.6 T 8 -156.3755728 -0.133173E-07 0.649E-04 0.65 16.2 T 9 -156.3755728 -0.925866E-08 0.398E-04 0.65 26.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4899147 Eh change -0.2619357E-03 Eh gradient norm : 0.0082807 Eh/α predicted -0.3700762E-03 ( 41.29%) displ. norm : 0.6966757 α lambda -0.5195475E-03 maximum displ.: 0.4931519 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -156.3672070 -0.156367E+03 0.944E-02 0.64 0.0 T 2 -156.3672113 -0.436314E-05 0.654E-02 0.64 1.0 T 3 -156.3671951 0.162539E-04 0.791E-02 0.64 1.0 T 4 -156.3672153 -0.202384E-04 0.210E-02 0.64 1.0 T 5 -156.3672287 -0.133821E-04 0.530E-03 0.64 2.0 T 6 -156.3672290 -0.338941E-06 0.244E-03 0.64 4.3 T 7 -156.3672291 -0.482524E-07 0.104E-03 0.64 10.1 T 8 -156.3672291 -0.194055E-08 0.700E-04 0.64 15.1 T 9 -156.3672291 -0.708462E-08 0.341E-04 0.64 31.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.039 sec * total energy : -154.4902289 Eh change -0.3141868E-03 Eh gradient norm : 0.0081244 Eh/α predicted -0.3858562E-03 ( 22.81%) displ. norm : 0.5230898 α lambda -0.2564117E-03 maximum displ.: 0.3809060 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -156.3660803 -0.156366E+03 0.686E-02 0.63 0.0 T 2 -156.3660809 -0.538634E-06 0.465E-02 0.64 1.0 T 3 -156.3660735 0.734941E-05 0.507E-02 0.63 1.0 T 4 -156.3660833 -0.974784E-05 0.198E-02 0.63 1.0 T 5 -156.3660864 -0.312616E-05 0.244E-03 0.63 4.3 T 6 -156.3660865 -0.118848E-06 0.153E-03 0.63 6.9 T 7 -156.3660865 -0.189018E-07 0.728E-04 0.63 14.5 T 8 -156.3660865 -0.410301E-08 0.353E-04 0.63 29.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4904174 Eh change -0.1884616E-03 Eh gradient norm : 0.0074778 Eh/α predicted -0.1632865E-03 ( -13.36%) displ. norm : 0.3769546 α lambda -0.4537521E-03 maximum displ.: 0.2600656 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -156.3738289 -0.156374E+03 0.556E-02 0.64 0.0 T 2 -156.3738035 0.253210E-04 0.565E-02 0.63 1.0 T 3 -156.3738568 -0.532212E-04 0.323E-02 0.63 1.0 T 4 -156.3738494 0.738786E-05 0.243E-02 0.64 1.0 T 5 -156.3738613 -0.119408E-04 0.526E-03 0.63 2.0 T 6 -156.3738617 -0.384358E-06 0.289E-03 0.63 3.6 T 7 -156.3738617 -0.524543E-07 0.958E-04 0.63 11.0 T 8 -156.3738618 -0.976414E-08 0.591E-04 0.63 17.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4906676 Eh change -0.2502238E-03 Eh gradient norm : 0.0091102 Eh/α predicted -0.2591156E-03 ( 3.55%) displ. norm : 0.6144365 α lambda -0.4730588E-03 maximum displ.: 0.4458961 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -156.3732647 -0.156373E+03 0.846E-02 0.62 0.0 T 2 -156.3732694 -0.471988E-05 0.665E-02 0.63 1.0 T 3 -156.3732796 -0.102110E-04 0.599E-02 0.62 1.0 T 4 -156.3732805 -0.921295E-06 0.302E-02 0.62 1.0 T 5 -156.3732923 -0.117663E-04 0.607E-03 0.63 1.7 T 6 -156.3732929 -0.567294E-06 0.273E-03 0.63 3.9 T 7 -156.3732929 -0.295067E-07 0.138E-03 0.63 7.6 T 8 -156.3732929 -0.162439E-07 0.652E-04 0.63 16.2 T 9 -156.3732929 -0.725677E-08 0.287E-04 0.63 36.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4908182 Eh change -0.1506246E-03 Eh gradient norm : 0.0117945 Eh/α predicted -0.3258323E-03 ( 116.32%) displ. norm : 0.4626582 α lambda -0.4555677E-03 maximum displ.: 0.3424309 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -156.3688703 -0.156369E+03 0.589E-02 0.62 0.0 T 2 -156.3688743 -0.397889E-05 0.434E-02 0.62 1.0 T 3 -156.3688767 -0.239288E-05 0.361E-02 0.62 1.0 T 4 -156.3688792 -0.244398E-05 0.146E-02 0.62 1.0 T 5 -156.3688815 -0.230554E-05 0.404E-03 0.62 2.6 T 6 -156.3688816 -0.103394E-06 0.171E-03 0.62 6.1 T 7 -156.3688816 -0.390953E-07 0.101E-03 0.62 10.4 T 8 -156.3688816 -0.893039E-09 0.565E-04 0.62 18.7 T 9 -156.3688816 -0.511906E-08 0.273E-04 0.62 38.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4910732 Eh change -0.2549591E-03 Eh gradient norm : 0.0076879 Eh/α predicted -0.2765469E-03 ( 8.47%) displ. norm : 0.3818139 α lambda -0.2457081E-03 maximum displ.: 0.2856354 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -156.3696833 -0.156370E+03 0.443E-02 0.62 0.0 T 2 -156.3696840 -0.675358E-06 0.307E-02 0.62 1.0 T 3 -156.3696818 0.215953E-05 0.313E-02 0.62 1.0 T 4 -156.3696865 -0.468873E-05 0.828E-03 0.62 1.3 T 5 -156.3696881 -0.161023E-05 0.239E-03 0.62 4.4 T 6 -156.3696882 -0.849789E-07 0.106E-03 0.62 10.0 T 7 -156.3696882 -0.596822E-08 0.918E-04 0.62 11.5 T 8 -156.3696882 -0.753971E-08 0.275E-04 0.62 38.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4912533 Eh change -0.1801640E-03 Eh gradient norm : 0.0054698 Eh/α predicted -0.1407669E-03 ( -21.87%) displ. norm : 0.6247894 α lambda -0.2986113E-03 maximum displ.: 0.4691841 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -156.3708405 -0.156371E+03 0.692E-02 0.62 0.0 T 2 -156.3708376 0.290340E-05 0.517E-02 0.62 1.0 T 3 -156.3708401 -0.250435E-05 0.506E-02 0.62 1.0 T 4 -156.3708446 -0.443010E-05 0.151E-02 0.62 1.0 T 5 -156.3708531 -0.855020E-05 0.366E-03 0.62 2.9 T 6 -156.3708533 -0.201722E-06 0.194E-03 0.62 5.4 T 7 -156.3708533 -0.159064E-07 0.948E-04 0.62 11.1 T 8 -156.3708533 -0.751547E-08 0.563E-04 0.62 18.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4914897 Eh change -0.2363691E-03 Eh gradient norm : 0.0051469 Eh/α predicted -0.2075952E-03 ( -12.17%) displ. norm : 0.7410721 α lambda -0.3157396E-03 maximum displ.: 0.5573318 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -156.3691743 -0.156369E+03 0.831E-02 0.61 0.0 T 2 -156.3691678 0.647511E-05 0.641E-02 0.62 1.0 T 3 -156.3691846 -0.168107E-04 0.577E-02 0.61 1.0 T 4 -156.3691852 -0.619441E-06 0.219E-02 0.61 1.0 T 5 -156.3692037 -0.184832E-04 0.527E-03 0.62 2.0 T 6 -156.3692043 -0.596201E-06 0.267E-03 0.62 4.0 T 7 -156.3692043 -0.265404E-07 0.136E-03 0.62 7.8 T 8 -156.3692044 -0.225121E-07 0.630E-04 0.62 16.7 T 9 -156.3692044 -0.106474E-07 0.324E-04 0.62 32.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.4917165 Eh change -0.2267907E-03 Eh gradient norm : 0.0062783 Eh/α predicted -0.2445721E-03 ( 7.84%) displ. norm : 0.5657102 α lambda -0.3121344E-03 maximum displ.: 0.4143749 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -156.3727170 -0.156373E+03 0.700E-02 0.61 0.0 T 2 -156.3727088 0.822353E-05 0.613E-02 0.62 1.0 T 3 -156.3727432 -0.343825E-04 0.431E-02 0.61 1.0 T 4 -156.3727356 0.756994E-05 0.163E-02 0.61 1.0 T 5 -156.3727510 -0.154405E-04 0.397E-03 0.62 2.7 T 6 -156.3727520 -0.926625E-06 0.166E-03 0.62 6.3 T 7 -156.3727520 -0.567182E-07 0.174E-03 0.62 6.0 T 8 -156.3727520 -0.323479E-07 0.628E-04 0.62 16.8 T 9 -156.3727521 -0.130223E-07 0.300E-04 0.62 35.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4918939 Eh change -0.1774257E-03 Eh gradient norm : 0.0075608 Eh/α predicted -0.2060141E-03 ( 16.11%) displ. norm : 0.7038667 α lambda -0.3558072E-03 maximum displ.: 0.5375957 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -156.3672853 -0.156367E+03 0.786E-02 0.60 0.0 T 2 -156.3672815 0.376801E-05 0.580E-02 0.61 1.0 T 3 -156.3672838 -0.231117E-05 0.572E-02 0.61 1.0 T 4 -156.3672929 -0.911251E-05 0.176E-02 0.60 1.0 T 5 -156.3673054 -0.124307E-04 0.456E-03 0.61 2.3 T 6 -156.3673058 -0.393881E-06 0.225E-03 0.61 4.7 T 7 -156.3673058 -0.161248E-07 0.100E-03 0.61 10.5 T 8 -156.3673058 -0.458158E-10 0.557E-04 0.61 18.9 T 9 -156.3673058 -0.122537E-07 0.278E-04 0.61 38.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4921117 Eh change -0.2178076E-03 Eh gradient norm : 0.0090112 Eh/α predicted -0.2660436E-03 ( 22.15%) displ. norm : 0.3660327 α lambda -0.3608321E-03 maximum displ.: 0.2452643 α in ANC's #2, #4, #21, ... * RMSD in coord.: 1.3196609 α energy gain -0.5702578E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9799601328906615E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010091 0.010177 0.010249 0.010354 0.010382 0.010551 0.010648 0.011077 0.011140 0.011312 0.011493 Highest eigenvalues 2.157999 2.161255 2.173694 2.185915 2.190106 2.220634 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -156.3737249 -0.156374E+03 0.575E-02 0.61 0.0 T 2 -156.3737315 -0.657463E-05 0.502E-02 0.61 1.0 T 3 -156.3737417 -0.102339E-04 0.362E-02 0.61 1.0 T 4 -156.3737406 0.113875E-05 0.154E-02 0.61 1.0 T 5 -156.3737452 -0.465359E-05 0.661E-03 0.61 1.6 T 6 -156.3737456 -0.388079E-06 0.309E-03 0.61 3.4 T 7 -156.3737456 -0.468758E-07 0.133E-03 0.61 7.9 T 8 -156.3737457 -0.515330E-07 0.478E-04 0.61 22.1 T 9 -156.3737457 -0.135546E-08 0.292E-04 0.61 36.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.4921839 Eh change -0.7220972E-04 Eh gradient norm : 0.0145286 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0657713 α lambda -0.3352005E-03 maximum displ.: 0.0288942 α in ANC's #2, #15, #36, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -156.3730353 -0.156373E+03 0.225E-02 0.61 0.0 T 2 -156.3730375 -0.221743E-05 0.159E-02 0.61 1.0 T 3 -156.3730377 -0.120267E-06 0.139E-02 0.61 1.0 T 4 -156.3730401 -0.239844E-05 0.797E-03 0.61 1.3 T 5 -156.3730407 -0.678380E-06 0.314E-03 0.61 3.4 T 6 -156.3730408 -0.115453E-06 0.106E-03 0.61 10.0 T 7 -156.3730409 -0.666498E-08 0.658E-04 0.61 16.0 T 8 -156.3730409 -0.791647E-08 0.213E-04 0.61 49.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4923968 Eh change -0.2129087E-03 Eh gradient norm : 0.0056181 Eh/α predicted -0.1683257E-03 ( -20.94%) displ. norm : 0.0853716 α lambda -0.1220590E-03 maximum displ.: 0.0468473 α in ANC's #2, #15, #6, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -156.3727663 -0.156373E+03 0.190E-02 0.61 0.0 T 2 -156.3727677 -0.133316E-05 0.146E-02 0.61 1.0 T 3 -156.3727701 -0.244275E-05 0.981E-03 0.61 1.1 T 4 -156.3727707 -0.580406E-06 0.498E-03 0.61 2.1 T 5 -156.3727711 -0.429627E-06 0.193E-03 0.61 5.5 T 6 -156.3727712 -0.581797E-07 0.921E-04 0.61 11.4 T 7 -156.3727712 -0.120433E-07 0.478E-04 0.61 22.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4924709 Eh change -0.7408693E-04 Eh gradient norm : 0.0030688 Eh/α predicted -0.6168506E-04 ( -16.74%) displ. norm : 0.0952762 α lambda -0.6150473E-04 maximum displ.: 0.0552334 α in ANC's #2, #15, #6, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -156.3727859 -0.156373E+03 0.177E-02 0.61 0.0 T 2 -156.3727854 0.490427E-06 0.141E-02 0.61 1.0 T 3 -156.3727878 -0.233696E-05 0.945E-03 0.61 1.1 T 4 -156.3727883 -0.573591E-06 0.485E-03 0.61 2.2 T 5 -156.3727887 -0.377603E-06 0.138E-03 0.61 7.6 T 6 -156.3727887 -0.248640E-07 0.581E-04 0.61 18.2 T 7 -156.3727887 -0.443242E-08 0.488E-04 0.61 21.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4925175 Eh change -0.4655700E-04 Eh gradient norm : 0.0036738 Eh/α predicted -0.3103212E-04 ( -33.35%) displ. norm : 0.1872317 α lambda -0.9743030E-04 maximum displ.: 0.1059642 α in ANC's #2, #6, #15, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -156.3728765 -0.156373E+03 0.305E-02 0.61 0.0 T 2 -156.3728756 0.948151E-06 0.213E-02 0.61 1.0 T 3 -156.3728746 0.997537E-06 0.200E-02 0.62 1.0 T 4 -156.3728804 -0.577441E-05 0.879E-03 0.61 1.2 T 5 -156.3728817 -0.131592E-05 0.181E-03 0.61 5.8 T 6 -156.3728818 -0.964325E-07 0.103E-03 0.61 10.2 T 7 -156.3728818 -0.349985E-08 0.619E-04 0.61 17.0 T 8 -156.3728818 -0.458789E-08 0.318E-04 0.61 33.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4925837 Eh change -0.6618778E-04 Eh gradient norm : 0.0048757 Eh/α predicted -0.5044886E-04 ( -23.78%) displ. norm : 0.2022295 α lambda -0.8911432E-04 maximum displ.: 0.1184735 α in ANC's #2, #6, #15, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -156.3730609 -0.156373E+03 0.315E-02 0.62 0.0 T 2 -156.3730606 0.280089E-06 0.212E-02 0.61 1.0 T 3 -156.3730589 0.169611E-05 0.193E-02 0.62 1.0 T 4 -156.3730625 -0.357412E-05 0.485E-03 0.62 2.2 T 5 -156.3730627 -0.205674E-06 0.108E-03 0.62 9.8 T 6 -156.3730627 -0.660293E-08 0.605E-04 0.62 17.4 T 7 -156.3730627 -0.268327E-08 0.535E-04 0.62 19.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4926457 Eh change -0.6204576E-04 Eh gradient norm : 0.0049693 Eh/α predicted -0.4638141E-04 ( -25.25%) displ. norm : 0.1826713 α lambda -0.7169030E-04 maximum displ.: 0.1123569 α in ANC's #2, #6, #15, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -156.3734138 -0.156373E+03 0.276E-02 0.62 0.0 T 2 -156.3734144 -0.546861E-06 0.174E-02 0.62 1.0 T 3 -156.3734125 0.182364E-05 0.201E-02 0.62 1.0 T 4 -156.3734146 -0.210715E-05 0.450E-03 0.62 2.3 T 5 -156.3734149 -0.288547E-06 0.168E-03 0.62 6.3 T 6 -156.3734149 -0.173708E-07 0.632E-04 0.62 16.7 T 7 -156.3734150 -0.307818E-08 0.500E-04 0.62 21.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4927056 Eh change -0.5991604E-04 Eh gradient norm : 0.0039509 Eh/α predicted -0.3705132E-04 ( -38.16%) displ. norm : 0.2361672 α lambda -0.9847798E-04 maximum displ.: 0.1494322 α in ANC's #2, #6, #17, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -156.3738103 -0.156374E+03 0.387E-02 0.61 0.0 T 2 -156.3738087 0.167333E-05 0.268E-02 0.62 1.0 T 3 -156.3738041 0.454759E-05 0.291E-02 0.61 1.0 T 4 -156.3738134 -0.928478E-05 0.733E-03 0.61 1.4 T 5 -156.3738161 -0.270668E-05 0.246E-03 0.62 4.3 T 6 -156.3738163 -0.188583E-06 0.140E-03 0.62 7.5 T 7 -156.3738163 -0.975459E-08 0.631E-04 0.62 16.7 T 8 -156.3738163 -0.905283E-08 0.333E-04 0.62 31.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4927852 Eh change -0.7956536E-04 Eh gradient norm : 0.0029016 Eh/α predicted -0.5198728E-04 ( -34.66%) displ. norm : 0.2815028 α lambda -0.9511544E-04 maximum displ.: 0.1797662 α in ANC's #2, #6, #17, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -156.3734674 -0.156373E+03 0.488E-02 0.61 0.0 T 2 -156.3734624 0.500895E-05 0.360E-02 0.62 1.0 T 3 -156.3734644 -0.201412E-05 0.343E-02 0.61 1.0 T 4 -156.3734718 -0.741665E-05 0.115E-02 0.61 1.0 T 5 -156.3734769 -0.513048E-05 0.305E-03 0.62 3.5 T 6 -156.3734770 -0.632384E-07 0.161E-03 0.62 6.5 T 7 -156.3734770 -0.445521E-07 0.682E-04 0.62 15.5 T 8 -156.3734770 -0.304652E-08 0.486E-04 0.62 21.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4928625 Eh change -0.7730808E-04 Eh gradient norm : 0.0038326 Eh/α predicted -0.5132762E-04 ( -33.61%) displ. norm : 0.2863218 α lambda -0.8962944E-04 maximum displ.: 0.1846987 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -156.3732448 -0.156373E+03 0.514E-02 0.61 0.0 T 2 -156.3732366 0.815803E-05 0.398E-02 0.62 1.0 T 3 -156.3732449 -0.830294E-05 0.358E-02 0.62 1.0 T 4 -156.3732491 -0.413164E-05 0.111E-02 0.61 1.0 T 5 -156.3732574 -0.828843E-05 0.312E-03 0.62 3.4 T 6 -156.3732575 -0.153037E-06 0.177E-03 0.62 6.0 T 7 -156.3732576 -0.374745E-07 0.618E-04 0.62 17.0 T 8 -156.3732576 -0.240829E-08 0.476E-04 0.62 22.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4929392 Eh change -0.7670947E-04 Eh gradient norm : 0.0045783 Eh/α predicted -0.4848989E-04 ( -36.79%) displ. norm : 0.3287542 α lambda -0.1064087E-03 maximum displ.: 0.2131033 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -156.3731729 -0.156373E+03 0.593E-02 0.61 0.0 T 2 -156.3731646 0.833337E-05 0.464E-02 0.62 1.0 T 3 -156.3731738 -0.922349E-05 0.408E-02 0.62 1.0 T 4 -156.3731774 -0.354987E-05 0.129E-02 0.61 1.0 T 5 -156.3731862 -0.881361E-05 0.363E-03 0.62 2.9 T 6 -156.3731863 -0.888996E-07 0.169E-03 0.62 6.3 T 7 -156.3731864 -0.600362E-07 0.727E-04 0.62 14.5 T 8 -156.3731864 -0.275807E-08 0.541E-04 0.62 19.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4930307 Eh change -0.9146445E-04 Eh gradient norm : 0.0044941 Eh/α predicted -0.5895863E-04 ( -35.54%) displ. norm : 0.3890689 α lambda -0.1257543E-03 maximum displ.: 0.2536962 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -156.3729888 -0.156373E+03 0.681E-02 0.61 0.0 T 2 -156.3729805 0.822902E-05 0.522E-02 0.62 1.0 T 3 -156.3729857 -0.513310E-05 0.491E-02 0.62 1.0 T 4 -156.3729929 -0.720551E-05 0.105E-02 0.61 1.0 T 5 -156.3730025 -0.959812E-05 0.314E-03 0.62 3.4 T 6 -156.3730028 -0.311540E-06 0.192E-03 0.62 5.5 T 7 -156.3730028 -0.198198E-07 0.766E-04 0.62 13.8 T 8 -156.3730028 -0.540950E-08 0.528E-04 0.62 20.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4931388 Eh change -0.1081581E-03 Eh gradient norm : 0.0040906 Eh/α predicted -0.7239669E-04 ( -33.06%) displ. norm : 0.4428453 α lambda -0.1440322E-03 maximum displ.: 0.2916199 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -156.3732254 -0.156373E+03 0.732E-02 0.61 0.0 T 2 -156.3732219 0.349016E-05 0.528E-02 0.62 1.0 T 3 -156.3732161 0.583175E-05 0.567E-02 0.62 1.0 T 4 -156.3732283 -0.122525E-04 0.808E-03 0.61 1.3 T 5 -156.3732340 -0.571131E-05 0.256E-03 0.62 4.1 T 6 -156.3732342 -0.149631E-06 0.138E-03 0.62 7.6 T 7 -156.3732342 -0.161464E-07 0.876E-04 0.62 12.0 T 8 -156.3732342 -0.627392E-08 0.548E-04 0.62 19.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4932597 Eh change -0.1208200E-03 Eh gradient norm : 0.0039454 Eh/α predicted -0.8614139E-04 ( -28.70%) displ. norm : 0.4653181 α lambda -0.1448839E-03 maximum displ.: 0.3089443 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -156.3727434 -0.156373E+03 0.732E-02 0.62 0.0 T 2 -156.3727426 0.798404E-06 0.495E-02 0.62 1.0 T 3 -156.3727299 0.127696E-04 0.617E-02 0.62 1.0 T 4 -156.3727459 -0.160542E-04 0.922E-03 0.62 1.1 T 5 -156.3727482 -0.230208E-05 0.273E-03 0.62 3.9 T 6 -156.3727483 -0.466939E-07 0.140E-03 0.62 7.5 T 7 -156.3727483 -0.717003E-08 0.791E-04 0.62 13.3 T 8 -156.3727483 -0.508987E-08 0.394E-04 0.62 26.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4933850 Eh change -0.1253646E-03 Eh gradient norm : 0.0045170 Eh/α predicted -0.8813071E-04 ( -29.70%) displ. norm : 0.5204092 α lambda -0.1919624E-03 maximum displ.: 0.3490967 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -156.3748286 -0.156375E+03 0.767E-02 0.62 0.0 T 2 -156.3748273 0.124590E-05 0.507E-02 0.61 1.0 T 3 -156.3748044 0.229256E-04 0.663E-02 0.62 1.0 T 4 -156.3748308 -0.263848E-04 0.148E-02 0.62 1.0 T 5 -156.3748354 -0.467394E-05 0.325E-03 0.61 3.2 T 6 -156.3748355 -0.998358E-07 0.176E-03 0.61 6.0 T 7 -156.3748356 -0.936907E-08 0.840E-04 0.61 12.5 T 8 -156.3748356 -0.358915E-08 0.545E-04 0.61 19.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4935372 Eh change -0.1521654E-03 Eh gradient norm : 0.0048488 Eh/α predicted -0.1219779E-03 ( -19.84%) displ. norm : 0.6953743 α lambda -0.2294972E-03 maximum displ.: 0.4663303 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -156.3704351 -0.156370E+03 0.108E-01 0.61 0.0 T 2 -156.3704314 0.363502E-05 0.718E-02 0.61 1.0 T 3 -156.3703796 0.518905E-04 0.972E-02 0.61 1.0 T 4 -156.3704372 -0.576490E-04 0.185E-02 0.61 1.0 T 5 -156.3704499 -0.126769E-04 0.389E-03 0.61 2.7 T 6 -156.3704503 -0.376641E-06 0.265E-03 0.61 4.0 T 7 -156.3704503 -0.378436E-07 0.115E-03 0.61 9.2 T 8 -156.3704503 -0.214064E-08 0.705E-04 0.61 15.0 T 9 -156.3704503 -0.177373E-07 0.303E-04 0.61 34.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.4936926 Eh change -0.1554602E-03 Eh gradient norm : 0.0069230 Eh/α predicted -0.1702389E-03 ( 9.51%) displ. norm : 0.4103335 α lambda -0.1860110E-03 maximum displ.: 0.2799733 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -156.3720586 -0.156372E+03 0.628E-02 0.61 0.0 T 2 -156.3720513 0.731777E-05 0.521E-02 0.60 1.0 T 3 -156.3720612 -0.996318E-05 0.414E-02 0.61 1.0 T 4 -156.3720617 -0.502770E-06 0.227E-02 0.61 1.0 T 5 -156.3720685 -0.680592E-05 0.262E-03 0.61 4.0 T 6 -156.3720686 -0.395925E-07 0.162E-03 0.61 6.5 T 7 -156.3720686 -0.223837E-07 0.730E-04 0.61 14.4 T 8 -156.3720686 -0.451487E-08 0.495E-04 0.61 21.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4938381 Eh change -0.1454726E-03 Eh gradient norm : 0.0044719 Eh/α predicted -0.1086658E-03 ( -25.30%) displ. norm : 0.5335915 α lambda -0.1879810E-03 maximum displ.: 0.3672754 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -156.3726182 -0.156373E+03 0.807E-02 0.60 0.0 T 2 -156.3726151 0.303842E-05 0.637E-02 0.60 1.0 T 3 -156.3726148 0.315929E-06 0.573E-02 0.60 1.0 T 4 -156.3726210 -0.616223E-05 0.237E-02 0.60 1.0 T 5 -156.3726239 -0.286953E-05 0.289E-03 0.60 3.6 T 6 -156.3726239 -0.777705E-07 0.170E-03 0.60 6.2 T 7 -156.3726239 -0.562787E-08 0.879E-04 0.60 12.0 T 8 -156.3726239 -0.612874E-08 0.493E-04 0.60 21.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4939739 Eh change -0.1357745E-03 Eh gradient norm : 0.0036777 Eh/α predicted -0.1207557E-03 ( -11.06%) displ. norm : 0.4334344 α lambda -0.1576579E-03 maximum displ.: 0.3051169 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -156.3747736 -0.156375E+03 0.650E-02 0.60 0.0 T 2 -156.3747706 0.291224E-05 0.549E-02 0.61 1.0 T 3 -156.3747744 -0.380125E-05 0.414E-02 0.60 1.0 T 4 -156.3747765 -0.202520E-05 0.164E-02 0.61 1.0 T 5 -156.3747787 -0.226725E-05 0.351E-03 0.60 3.0 T 6 -156.3747789 -0.139496E-06 0.140E-03 0.60 7.5 T 7 -156.3747789 -0.359753E-08 0.785E-04 0.60 13.4 T 8 -156.3747789 -0.425624E-08 0.414E-04 0.60 25.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4940798 Eh change -0.1058742E-03 Eh gradient norm : 0.0044235 Eh/α predicted -0.9363964E-04 ( -11.56%) displ. norm : 0.6994559 α lambda -0.1555056E-03 maximum displ.: 0.4953780 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -156.3686048 -0.156369E+03 0.101E-01 0.59 0.0 T 2 -156.3686053 -0.418016E-06 0.699E-02 0.60 1.0 T 3 -156.3685895 0.157910E-04 0.813E-02 0.59 1.0 T 4 -156.3686104 -0.208905E-04 0.236E-02 0.60 1.0 T 5 -156.3686154 -0.507325E-05 0.375E-03 0.60 2.8 T 6 -156.3686156 -0.178941E-06 0.225E-03 0.60 4.7 T 7 -156.3686156 -0.184649E-07 0.116E-03 0.60 9.1 T 8 -156.3686156 -0.735031E-08 0.506E-04 0.60 20.8 T 9 -156.3686156 -0.476751E-08 0.283E-04 0.60 37.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.4941467 Eh change -0.6689698E-04 Eh gradient norm : 0.0079152 Eh/α predicted -0.1157945E-03 ( 73.09%) displ. norm : 0.1834017 α lambda -0.1689177E-03 maximum displ.: 0.1205124 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -156.3726429 -0.156373E+03 0.281E-02 0.60 0.0 T 2 -156.3726398 0.318651E-05 0.227E-02 0.61 1.0 T 3 -156.3726479 -0.810403E-05 0.211E-02 0.60 1.0 T 4 -156.3726454 0.241969E-05 0.886E-03 0.60 1.2 T 5 -156.3726519 -0.646232E-05 0.255E-03 0.60 4.1 T 6 -156.3726521 -0.222576E-06 0.159E-03 0.60 6.6 T 7 -156.3726521 -0.214631E-07 0.568E-04 0.60 18.6 T 8 -156.3726522 -0.511187E-08 0.314E-04 0.60 33.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4942651 Eh change -0.1184002E-03 Eh gradient norm : 0.0058985 Eh/α predicted -0.8729974E-04 ( -26.27%) displ. norm : 0.4083378 α lambda -0.1656769E-03 maximum displ.: 0.2966738 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -156.3740427 -0.156374E+03 0.534E-02 0.60 0.0 T 2 -156.3740377 0.497759E-05 0.379E-02 0.61 1.0 T 3 -156.3740345 0.317026E-05 0.421E-02 0.60 1.0 T 4 -156.3740478 -0.132549E-04 0.141E-02 0.60 1.0 T 5 -156.3740593 -0.115732E-04 0.439E-03 0.60 2.4 T 6 -156.3740598 -0.463334E-06 0.193E-03 0.60 5.5 T 7 -156.3740599 -0.487434E-07 0.800E-04 0.60 13.2 T 8 -156.3740599 -0.161247E-07 0.486E-04 0.60 21.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4943701 Eh change -0.1050603E-03 Eh gradient norm : 0.0055556 Eh/α predicted -0.9665295E-04 ( -8.00%) displ. norm : 0.5804330 α lambda -0.1514437E-03 maximum displ.: 0.4309245 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -156.3728948 -0.156373E+03 0.725E-02 0.60 0.0 T 2 -156.3728952 -0.404547E-06 0.444E-02 0.60 1.0 T 3 -156.3728296 0.656098E-04 0.583E-02 0.59 1.0 T 4 -156.3728970 -0.674204E-04 0.914E-03 0.60 1.2 T 5 -156.3729037 -0.669630E-05 0.324E-03 0.60 3.3 T 6 -156.3729042 -0.513645E-06 0.224E-03 0.60 4.7 T 7 -156.3729043 -0.403165E-07 0.880E-04 0.60 12.0 T 8 -156.3729043 -0.886914E-08 0.486E-04 0.60 21.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4944726 Eh change -0.1024811E-03 Eh gradient norm : 0.0049565 Eh/α predicted -0.1012379E-03 ( -1.21%) displ. norm : 0.4820587 α lambda -0.1150506E-03 maximum displ.: 0.3628188 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -156.3719080 -0.156372E+03 0.574E-02 0.60 0.0 T 2 -156.3719089 -0.947239E-06 0.352E-02 0.60 1.0 T 3 -156.3718998 0.907152E-05 0.333E-02 0.60 1.0 T 4 -156.3719104 -0.105922E-04 0.616E-03 0.60 1.7 T 5 -156.3719110 -0.556277E-06 0.199E-03 0.60 5.3 T 6 -156.3719110 -0.157479E-07 0.838E-04 0.60 12.6 T 7 -156.3719110 -0.160116E-07 0.335E-04 0.60 31.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4945557 Eh change -0.8313989E-04 Eh gradient norm : 0.0054401 Eh/α predicted -0.7089376E-04 ( -14.73%) displ. norm : 0.3555551 α lambda -0.1606576E-03 maximum displ.: 0.2715215 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -156.3755983 -0.156376E+03 0.489E-02 0.61 0.0 T 2 -156.3755933 0.497009E-05 0.436E-02 0.60 1.0 T 3 -156.3756142 -0.208991E-04 0.259E-02 0.60 1.0 T 4 -156.3756138 0.407513E-06 0.175E-02 0.60 1.0 T 5 -156.3756175 -0.368003E-05 0.434E-03 0.60 2.4 T 6 -156.3756178 -0.331342E-06 0.219E-03 0.60 4.8 T 7 -156.3756178 -0.188372E-07 0.112E-03 0.60 9.4 T 8 -156.3756178 -0.995016E-08 0.545E-04 0.60 19.4 T 9 -156.3756178 -0.123916E-08 0.220E-04 0.60 47.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.4946238 Eh change -0.6809924E-04 Eh gradient norm : 0.0050814 Eh/α predicted -0.9048443E-04 ( 32.87%) displ. norm : 0.5143931 α lambda -0.1259066E-03 maximum displ.: 0.3846173 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -156.3716048 -0.156372E+03 0.672E-02 0.59 0.0 T 2 -156.3716045 0.330812E-06 0.503E-02 0.59 1.0 T 3 -156.3716025 0.192841E-05 0.503E-02 0.59 1.0 T 4 -156.3716073 -0.472875E-05 0.223E-02 0.59 1.0 T 5 -156.3716099 -0.260954E-05 0.224E-03 0.59 4.7 T 6 -156.3716100 -0.140278E-06 0.133E-03 0.59 7.9 T 7 -156.3716100 -0.760400E-08 0.935E-04 0.59 11.3 T 8 -156.3716100 -0.690849E-08 0.311E-04 0.59 33.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4946960 Eh change -0.7212026E-04 Eh gradient norm : 0.0045996 Eh/α predicted -0.7961271E-04 ( 10.39%) displ. norm : 0.1833165 α lambda -0.1039840E-03 maximum displ.: 0.1324704 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -156.3728792 -0.156373E+03 0.273E-02 0.59 0.0 T 2 -156.3728805 -0.122626E-05 0.261E-02 0.59 1.0 T 3 -156.3728828 -0.231860E-05 0.148E-02 0.59 1.0 T 4 -156.3728824 0.403935E-06 0.131E-02 0.59 1.0 T 5 -156.3728831 -0.747460E-06 0.235E-03 0.59 4.5 T 6 -156.3728832 -0.106325E-06 0.103E-03 0.59 10.2 T 7 -156.3728832 -0.650459E-08 0.503E-04 0.59 21.0 T 8 -156.3728833 -0.343323E-08 0.180E-04 0.59 58.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4947534 Eh change -0.5747772E-04 Eh gradient norm : 0.0050709 Eh/α predicted -0.5374048E-04 ( -6.50%) displ. norm : 0.3307899 α lambda -0.1209995E-03 maximum displ.: 0.2513251 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -156.3731476 -0.156373E+03 0.449E-02 0.59 0.0 T 2 -156.3731493 -0.174496E-05 0.344E-02 0.59 1.0 T 3 -156.3731514 -0.206474E-05 0.253E-02 0.59 1.0 T 4 -156.3731511 0.279203E-06 0.205E-02 0.59 1.0 T 5 -156.3731528 -0.167934E-05 0.224E-03 0.59 4.7 T 6 -156.3731530 -0.143354E-06 0.124E-03 0.59 8.5 T 7 -156.3731530 -0.969624E-08 0.622E-04 0.59 16.9 T 8 -156.3731530 -0.442333E-08 0.258E-04 0.59 40.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4948240 Eh change -0.7059368E-04 Eh gradient norm : 0.0048920 Eh/α predicted -0.6712050E-04 ( -4.92%) displ. norm : 0.4008718 α lambda -0.1019889E-03 maximum displ.: 0.3088905 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.9784692 α energy gain -0.2712318E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9859608079003719E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010102 0.010183 0.010308 0.010370 0.010449 0.010641 0.010772 0.011004 0.011099 0.011290 0.011360 Highest eigenvalues 2.158226 2.160930 2.181450 2.185921 2.188681 2.218355 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -156.3740553 -0.156374E+03 0.496E-02 0.59 0.0 T 2 -156.3740547 0.533156E-06 0.378E-02 0.59 1.0 T 3 -156.3740569 -0.221521E-05 0.266E-02 0.59 1.0 T 4 -156.3740577 -0.757559E-06 0.140E-02 0.59 1.0 T 5 -156.3740588 -0.108660E-05 0.118E-03 0.59 8.9 T 6 -156.3740588 -0.324448E-07 0.844E-04 0.59 12.5 T 7 -156.3740588 -0.428525E-08 0.637E-04 0.59 16.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4948915 Eh change -0.6751405E-04 Eh gradient norm : 0.0034582 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0318036 α lambda -0.3205351E-04 maximum displ.: 0.0118250 α in ANC's #2, #23, #21, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -156.3744040 -0.156374E+03 0.869E-03 0.59 0.0 T 2 -156.3744040 0.116586E-09 0.593E-03 0.59 1.8 T 3 -156.3744036 0.339678E-06 0.608E-03 0.59 1.7 T 4 -156.3744042 -0.549371E-06 0.193E-03 0.59 5.5 T 5 -156.3744042 -0.409849E-07 0.625E-04 0.59 16.9 T 6 -156.3744042 -0.178150E-08 0.267E-04 0.59 39.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.039 sec * total energy : -154.4949166 Eh change -0.2504193E-04 Eh gradient norm : 0.0014781 Eh/α predicted -0.1638147E-04 ( -34.58%) displ. norm : 0.1062517 α lambda -0.3610502E-04 maximum displ.: 0.0443815 α in ANC's #2, #23, #21, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -156.3750262 -0.156375E+03 0.209E-02 0.59 0.0 T 2 -156.3750260 0.201502E-06 0.163E-02 0.59 1.0 T 3 -156.3750266 -0.616882E-06 0.138E-02 0.59 1.0 T 4 -156.3750269 -0.279961E-06 0.393E-03 0.59 2.7 T 5 -156.3750274 -0.526538E-06 0.142E-03 0.59 7.4 T 6 -156.3750274 -0.131917E-07 0.555E-04 0.59 19.0 T 7 -156.3750274 -0.964772E-08 0.322E-04 0.59 32.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.039 sec * total energy : -154.4949437 Eh change -0.2713123E-04 Eh gradient norm : 0.0026159 Eh/α predicted -0.1814319E-04 ( -33.13%) displ. norm : 0.0419036 α lambda -0.1469000E-04 maximum displ.: 0.0196665 α in ANC's #2, #23, #1, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -156.3750403 -0.156375E+03 0.800E-03 0.59 0.0 T 2 -156.3750402 0.758449E-07 0.764E-03 0.59 1.4 T 3 -156.3750403 -0.163913E-06 0.420E-03 0.59 2.5 T 4 -156.3750403 0.267991E-08 0.227E-03 0.59 4.7 T 5 -156.3750404 -0.389151E-07 0.499E-04 0.59 21.1 T 6 -156.3750404 -0.142722E-08 0.264E-04 0.59 40.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4949567 Eh change -0.1299215E-04 Eh gradient norm : 0.0020896 Eh/α predicted -0.7358148E-05 ( -43.36%) displ. norm : 0.1846397 α lambda -0.5558907E-04 maximum displ.: 0.0864235 α in ANC's #2, #1, #23, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -156.3746579 -0.156375E+03 0.317E-02 0.59 0.0 T 2 -156.3746555 0.232559E-05 0.275E-02 0.59 1.0 T 3 -156.3746591 -0.355431E-05 0.184E-02 0.59 1.0 T 4 -156.3746598 -0.729401E-06 0.103E-02 0.59 1.0 T 5 -156.3746606 -0.746932E-06 0.188E-03 0.59 5.6 T 6 -156.3746606 -0.264409E-07 0.757E-04 0.59 13.9 T 7 -156.3746606 -0.117896E-08 0.402E-04 0.59 26.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4949896 Eh change -0.3283791E-04 Eh gradient norm : 0.0018879 Eh/α predicted -0.2886513E-04 ( -12.10%) displ. norm : 0.1046132 α lambda -0.1288819E-04 maximum displ.: 0.0564729 α in ANC's #2, #1, #14, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -156.3747673 -0.156375E+03 0.186E-02 0.59 0.0 T 2 -156.3747670 0.376394E-06 0.164E-02 0.59 1.0 T 3 -156.3747677 -0.739896E-06 0.987E-03 0.59 1.1 T 4 -156.3747678 -0.625629E-07 0.563E-03 0.59 1.9 T 5 -156.3747679 -0.180377E-06 0.723E-04 0.59 14.6 T 6 -156.3747679 -0.496740E-08 0.454E-04 0.59 23.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950034 Eh change -0.1383374E-04 Eh gradient norm : 0.0016807 Eh/α predicted -0.6476356E-05 ( -53.18%) displ. norm : 0.0997981 α lambda -0.1460525E-04 maximum displ.: 0.0599805 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -156.3751932 -0.156375E+03 0.185E-02 0.59 0.0 T 2 -156.3751929 0.224008E-06 0.155E-02 0.59 1.0 T 3 -156.3751935 -0.570012E-06 0.998E-03 0.59 1.1 T 4 -156.3751936 -0.126736E-06 0.567E-03 0.59 1.9 T 5 -156.3751937 -0.117154E-06 0.106E-03 0.59 10.0 T 6 -156.3751938 -0.626983E-08 0.531E-04 0.59 19.8 T 7 -156.3751938 -0.956732E-09 0.215E-04 0.59 49.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950179 Eh change -0.1450040E-04 Eh gradient norm : 0.0009557 Eh/α predicted -0.7336102E-05 ( -49.41%) displ. norm : 0.1237754 α lambda -0.1017693E-04 maximum displ.: 0.0742231 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -156.3749627 -0.156375E+03 0.207E-02 0.59 0.0 T 2 -156.3749626 0.636532E-07 0.152E-02 0.59 1.0 T 3 -156.3749626 0.909156E-08 0.131E-02 0.59 1.0 T 4 -156.3749629 -0.317640E-06 0.503E-03 0.59 2.1 T 5 -156.3749630 -0.123188E-06 0.801E-04 0.59 13.2 T 6 -156.3749630 -0.424043E-08 0.586E-04 0.59 18.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950291 Eh change -0.1121878E-04 Eh gradient norm : 0.0009839 Eh/α predicted -0.5124202E-05 ( -54.32%) displ. norm : 0.1237754 α lambda 0.0000000E+00 maximum displ.: 0.0742231 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -156.3745419 -0.156375E+03 0.207E-02 0.59 0.0 T 2 -156.3745418 0.348971E-07 0.151E-02 0.59 1.0 T 3 -156.3745418 0.242077E-07 0.131E-02 0.59 1.0 T 4 -156.3745421 -0.311151E-06 0.501E-03 0.59 2.1 T 5 -156.3745422 -0.114966E-06 0.818E-04 0.59 12.9 T 6 -156.3745423 -0.409401E-08 0.585E-04 0.59 18.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950313 Eh change -0.2171382E-05 Eh gradient norm : 0.0019874 Eh/α predicted 0.1636061E-08 (-100.08%) displ. norm : 0.0551876 α lambda -0.1052620E-04 maximum displ.: 0.0332044 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -156.3750743 -0.156375E+03 0.103E-02 0.59 0.0 T 2 -156.3750742 0.540346E-07 0.788E-03 0.59 1.3 T 3 -156.3750743 -0.104333E-06 0.636E-03 0.59 1.7 T 4 -156.3750745 -0.124919E-06 0.279E-03 0.59 3.8 T 5 -156.3750745 -0.603953E-07 0.551E-04 0.59 19.1 T 6 -156.3750745 -0.228016E-08 0.356E-04 0.59 29.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950434 Eh change -0.1215967E-04 Eh gradient norm : 0.0015382 Eh/α predicted -0.5274339E-05 ( -56.62%) displ. norm : 0.1028212 α lambda -0.1609079E-04 maximum displ.: 0.0626687 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -156.3756831 -0.156376E+03 0.164E-02 0.59 0.0 T 2 -156.3756831 0.114838E-07 0.120E-02 0.59 1.0 T 3 -156.3756829 0.201707E-06 0.121E-02 0.59 1.0 T 4 -156.3756834 -0.479402E-06 0.196E-03 0.59 5.4 T 5 -156.3756834 -0.348500E-07 0.878E-04 0.59 12.0 T 6 -156.3756834 -0.217841E-08 0.382E-04 0.59 27.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950590 Eh change -0.1561048E-04 Eh gradient norm : 0.0013757 Eh/α predicted -0.8085308E-05 ( -48.21%) displ. norm : 0.1188175 α lambda -0.1196748E-04 maximum displ.: 0.0754057 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -156.3756490 -0.156376E+03 0.177E-02 0.59 0.0 T 2 -156.3756491 -0.646047E-07 0.116E-02 0.59 1.0 T 3 -156.3756487 0.442858E-06 0.141E-02 0.59 1.0 T 4 -156.3756492 -0.532179E-06 0.352E-03 0.59 3.0 T 5 -156.3756493 -0.858606E-07 0.537E-04 0.59 19.6 T 6 -156.3756493 -0.126329E-08 0.417E-04 0.59 25.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.039 sec * total energy : -154.4950723 Eh change -0.1321518E-04 Eh gradient norm : 0.0014669 Eh/α predicted -0.6022772E-05 ( -54.43%) displ. norm : 0.1352463 α lambda -0.1312558E-04 maximum displ.: 0.0857910 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -156.3754267 -0.156375E+03 0.202E-02 0.59 0.0 T 2 -156.3754266 0.429596E-07 0.150E-02 0.59 1.0 T 3 -156.3754266 -0.161000E-08 0.126E-02 0.59 1.0 T 4 -156.3754269 -0.316189E-06 0.360E-03 0.59 2.9 T 5 -156.3754270 -0.812460E-07 0.631E-04 0.59 16.7 T 6 -156.3754270 -0.217432E-08 0.449E-04 0.59 23.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.040 sec * total energy : -154.4950889 Eh change -0.1667918E-04 Eh gradient norm : 0.0011917 Eh/α predicted -0.6620583E-05 ( -60.31%) displ. norm : 0.1925561 α lambda -0.1866972E-04 maximum displ.: 0.1236516 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -156.3747760 -0.156375E+03 0.277E-02 0.59 0.0 T 2 -156.3747759 0.111971E-06 0.199E-02 0.59 1.0 T 3 -156.3747754 0.424825E-06 0.193E-02 0.59 1.0 T 4 -156.3747764 -0.100400E-05 0.387E-03 0.59 2.7 T 5 -156.3747765 -0.865241E-07 0.719E-04 0.59 14.7 T 6 -156.3747765 -0.230577E-08 0.489E-04 0.59 21.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4951123 Eh change -0.2340186E-04 Eh gradient norm : 0.0010363 Eh/α predicted -0.9492904E-05 ( -59.44%) displ. norm : 0.2615381 α lambda -0.2214011E-04 maximum displ.: 0.1680064 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -156.3743441 -0.156374E+03 0.401E-02 0.59 0.0 T 2 -156.3743429 0.111454E-05 0.348E-02 0.59 1.0 T 3 -156.3743445 -0.159963E-05 0.222E-02 0.59 1.0 T 4 -156.3743448 -0.273440E-06 0.124E-02 0.59 1.0 T 5 -156.3743454 -0.598524E-06 0.109E-03 0.59 9.7 T 6 -156.3743454 -0.103575E-07 0.857E-04 0.59 12.3 T 7 -156.3743454 -0.227786E-08 0.433E-04 0.59 24.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4951398 Eh change -0.2743966E-04 Eh gradient norm : 0.0015621 Eh/α predicted -0.1140819E-04 ( -58.42%) displ. norm : 0.3270537 α lambda -0.2652861E-04 maximum displ.: 0.2112084 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -156.3737534 -0.156374E+03 0.477E-02 0.59 0.0 T 2 -156.3737527 0.749738E-06 0.354E-02 0.58 1.0 T 3 -156.3737524 0.309187E-06 0.312E-02 0.58 1.0 T 4 -156.3737543 -0.195903E-05 0.115E-02 0.58 1.0 T 5 -156.3737549 -0.538974E-06 0.143E-03 0.58 7.4 T 6 -156.3737549 -0.129032E-07 0.981E-04 0.58 10.8 T 7 -156.3737549 -0.170672E-08 0.546E-04 0.58 19.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4951738 Eh change -0.3406009E-04 Eh gradient norm : 0.0023119 Eh/α predicted -0.1389799E-04 ( -59.20%) displ. norm : 0.2600922 α lambda -0.3280292E-04 maximum displ.: 0.1691313 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -156.3738190 -0.156374E+03 0.382E-02 0.58 0.0 T 2 -156.3738185 0.490161E-06 0.293E-02 0.58 1.0 T 3 -156.3738189 -0.384047E-06 0.226E-02 0.58 1.0 T 4 -156.3738195 -0.617089E-06 0.101E-02 0.58 1.0 T 5 -156.3738199 -0.397366E-06 0.116E-03 0.58 9.1 T 6 -156.3738199 -0.744805E-08 0.654E-04 0.58 16.1 T 7 -156.3738199 -0.322984E-09 0.447E-04 0.58 23.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4952038 Eh change -0.2993768E-04 Eh gradient norm : 0.0023257 Eh/α predicted -0.1751132E-04 ( -41.51%) displ. norm : 0.3826444 α lambda -0.5065757E-04 maximum displ.: 0.2508157 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -156.3740286 -0.156374E+03 0.548E-02 0.58 0.0 T 2 -156.3740280 0.621771E-06 0.399E-02 0.58 1.0 T 3 -156.3740281 -0.891962E-07 0.327E-02 0.58 1.0 T 4 -156.3740297 -0.156910E-05 0.143E-02 0.58 1.0 T 5 -156.3740304 -0.733916E-06 0.169E-03 0.58 6.2 T 6 -156.3740304 -0.153463E-07 0.942E-04 0.58 11.2 T 7 -156.3740304 -0.995925E-09 0.554E-04 0.58 19.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4952477 Eh change -0.4392079E-04 Eh gradient norm : 0.0020454 Eh/α predicted -0.2903838E-04 ( -33.88%) displ. norm : 0.4473611 α lambda -0.5477418E-04 maximum displ.: 0.2956496 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -156.3741170 -0.156374E+03 0.630E-02 0.58 0.0 T 2 -156.3741164 0.557832E-06 0.446E-02 0.58 1.0 T 3 -156.3741161 0.338772E-06 0.373E-02 0.58 1.0 T 4 -156.3741183 -0.221612E-05 0.158E-02 0.58 1.0 T 5 -156.3741192 -0.901571E-06 0.184E-03 0.58 5.7 T 6 -156.3741192 -0.175197E-07 0.111E-03 0.58 9.5 T 7 -156.3741192 -0.185167E-08 0.566E-04 0.58 18.6 T 8 -156.3741192 -0.299210E-08 0.360E-04 0.58 29.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4952938 Eh change -0.4609990E-04 Eh gradient norm : 0.0017577 Eh/α predicted -0.3286815E-04 ( -28.70%) displ. norm : 0.6759309 α lambda -0.5135625E-04 maximum displ.: 0.4505779 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -156.3741775 -0.156374E+03 0.928E-02 0.58 0.0 T 2 -156.3741769 0.635334E-06 0.637E-02 0.58 1.0 T 3 -156.3741747 0.216389E-05 0.549E-02 0.58 1.0 T 4 -156.3741805 -0.573117E-05 0.199E-02 0.58 1.0 T 5 -156.3741821 -0.157955E-05 0.248E-03 0.58 4.3 T 6 -156.3741821 -0.282581E-07 0.177E-03 0.58 5.9 T 7 -156.3741821 -0.674467E-08 0.774E-04 0.58 13.6 T 8 -156.3741821 -0.669576E-08 0.506E-04 0.58 20.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4953509 Eh change -0.5713227E-04 Eh gradient norm : 0.0015437 Eh/α predicted -0.3089431E-04 ( -45.92%) displ. norm : 0.4855988 α lambda -0.3540838E-04 maximum displ.: 0.3263002 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -156.3752026 -0.156375E+03 0.642E-02 0.58 0.0 T 2 -156.3752025 0.905251E-07 0.424E-02 0.58 1.0 T 3 -156.3751996 0.290842E-05 0.404E-02 0.58 1.0 T 4 -156.3752039 -0.435933E-05 0.117E-02 0.58 1.0 T 5 -156.3752046 -0.636663E-06 0.134E-03 0.58 7.8 T 6 -156.3752046 -0.330374E-08 0.137E-03 0.58 7.7 T 7 -156.3752046 -0.766531E-08 0.534E-04 0.58 19.7 T 8 -156.3752046 -0.317385E-08 0.317E-04 0.58 33.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4953932 Eh change -0.4221955E-04 Eh gradient norm : 0.0011090 Eh/α predicted -0.1956287E-04 ( -53.66%) displ. norm : 0.7803438 α lambda -0.4690583E-04 maximum displ.: 0.5245453 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -156.3723019 -0.156372E+03 0.105E-01 0.57 0.0 T 2 -156.3722999 0.193864E-05 0.738E-02 0.58 1.0 T 3 -156.3722949 0.499093E-05 0.662E-02 0.57 1.0 T 4 -156.3723071 -0.121965E-04 0.202E-02 0.57 1.0 T 5 -156.3723096 -0.249148E-05 0.221E-03 0.57 4.8 T 6 -156.3723096 -0.232374E-07 0.179E-03 0.57 5.9 T 7 -156.3723097 -0.119462E-07 0.813E-04 0.57 13.0 T 8 -156.3723097 -0.124081E-08 0.556E-04 0.57 19.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4954311 Eh change -0.3793327E-04 Eh gradient norm : 0.0041036 Eh/α predicted -0.2980192E-04 ( -21.44%) displ. norm : 0.3108594 α lambda -0.5859367E-04 maximum displ.: 0.2055934 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -156.3736456 -0.156374E+03 0.390E-02 0.57 0.0 T 2 -156.3736460 -0.385852E-06 0.242E-02 0.57 1.0 T 3 -156.3736420 0.400660E-05 0.310E-02 0.57 1.0 T 4 -156.3736465 -0.445234E-05 0.331E-03 0.57 3.2 T 5 -156.3736467 -0.210832E-06 0.148E-03 0.57 7.1 T 6 -156.3736467 -0.141432E-07 0.101E-03 0.57 10.4 T 7 -156.3736467 -0.369846E-08 0.407E-04 0.57 25.9 T 8 -156.3736467 -0.102997E-08 0.203E-04 0.57 51.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4954771 Eh change -0.4604722E-04 Eh gradient norm : 0.0024039 Eh/α predicted -0.3213156E-04 ( -30.22%) displ. norm : 0.4622540 α lambda -0.6465254E-04 maximum displ.: 0.3052967 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -156.3752932 -0.156375E+03 0.579E-02 0.58 0.0 T 2 -156.3752939 -0.688746E-06 0.362E-02 0.58 1.0 T 3 -156.3752885 0.538358E-05 0.456E-02 0.58 1.0 T 4 -156.3752946 -0.605179E-05 0.748E-03 0.58 1.4 T 5 -156.3752949 -0.390945E-06 0.178E-03 0.58 5.9 T 6 -156.3752950 -0.179357E-07 0.120E-03 0.58 8.8 T 7 -156.3752950 -0.480975E-08 0.615E-04 0.58 17.1 T 8 -156.3752950 -0.401664E-08 0.207E-04 0.58 50.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4955246 Eh change -0.4750884E-04 Eh gradient norm : 0.0015847 Eh/α predicted -0.3923570E-04 ( -17.41%) displ. norm : 1.0082817 α lambda -0.6027511E-04 maximum displ.: 0.6743367 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -156.3709273 -0.156371E+03 0.130E-01 0.57 0.0 T 2 -156.3709309 -0.360136E-05 0.799E-02 0.57 1.0 T 3 -156.3709133 0.176038E-04 0.787E-02 0.57 1.0 T 4 -156.3709351 -0.218112E-04 0.828E-03 0.57 1.3 T 5 -156.3709361 -0.951193E-06 0.349E-03 0.57 3.0 T 6 -156.3709361 -0.155425E-07 0.187E-03 0.57 5.6 T 7 -156.3709362 -0.484203E-07 0.869E-04 0.57 12.1 T 8 -156.3709362 -0.583140E-08 0.509E-04 0.57 20.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4955642 Eh change -0.3959761E-04 Eh gradient norm : 0.0044779 Eh/α predicted -0.4375558E-04 ( 10.50%) displ. norm : 0.2547409 α lambda -0.9478755E-04 maximum displ.: 0.1500896 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -156.3743995 -0.156374E+03 0.370E-02 0.58 0.0 T 2 -156.3743981 0.139695E-05 0.335E-02 0.57 1.0 T 3 -156.3744015 -0.336352E-05 0.245E-02 0.58 1.0 T 4 -156.3744014 0.420466E-07 0.133E-02 0.58 1.0 T 5 -156.3744031 -0.164141E-05 0.223E-03 0.58 4.7 T 6 -156.3744032 -0.923835E-07 0.118E-03 0.58 9.0 T 7 -156.3744032 -0.155621E-07 0.720E-04 0.58 14.6 T 8 -156.3744032 -0.298357E-08 0.256E-04 0.58 41.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4956224 Eh change -0.5819333E-04 Eh gradient norm : 0.0031842 Eh/α predicted -0.5047349E-04 ( -13.27%) displ. norm : 0.4077336 α lambda -0.6108867E-04 maximum displ.: 0.2653022 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -156.3741933 -0.156374E+03 0.568E-02 0.58 0.0 T 2 -156.3741914 0.187175E-05 0.456E-02 0.58 1.0 T 3 -156.3741932 -0.177662E-05 0.377E-02 0.58 1.0 T 4 -156.3741958 -0.267647E-05 0.168E-02 0.58 1.0 T 5 -156.3741973 -0.145994E-05 0.265E-03 0.58 4.0 T 6 -156.3741974 -0.826835E-07 0.133E-03 0.58 7.9 T 7 -156.3741974 -0.556653E-08 0.705E-04 0.58 15.0 T 8 -156.3741974 -0.301057E-08 0.356E-04 0.58 29.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4956620 Eh change -0.3952127E-04 Eh gradient norm : 0.0028952 Eh/α predicted -0.3562401E-04 ( -9.86%) displ. norm : 0.4027998 α lambda -0.6050844E-04 maximum displ.: 0.2610070 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -156.3755273 -0.156376E+03 0.589E-02 0.58 0.0 T 2 -156.3755249 0.242819E-05 0.501E-02 0.57 1.0 T 3 -156.3755287 -0.378690E-05 0.364E-02 0.58 1.0 T 4 -156.3755301 -0.144251E-05 0.160E-02 0.58 1.0 T 5 -156.3755317 -0.159133E-05 0.215E-03 0.58 4.9 T 6 -156.3755318 -0.968826E-07 0.140E-03 0.58 7.5 T 7 -156.3755318 -0.965679E-08 0.739E-04 0.58 14.3 T 8 -156.3755318 -0.250299E-08 0.314E-04 0.58 33.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.4957062 Eh change -0.4424491E-04 Eh gradient norm : 0.0030247 Eh/α predicted -0.3516583E-04 ( -20.52%) displ. norm : 0.6185626 α lambda -0.7889981E-04 maximum displ.: 0.4096132 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -156.3738571 -0.156374E+03 0.856E-02 0.58 0.0 T 2 -156.3738556 0.148378E-05 0.636E-02 0.57 1.0 T 3 -156.3738549 0.675726E-06 0.567E-02 0.58 1.0 T 4 -156.3738613 -0.639945E-05 0.160E-02 0.58 1.0 T 5 -156.3738638 -0.242373E-05 0.237E-03 0.58 4.4 T 6 -156.3738638 -0.824688E-07 0.117E-03 0.57 9.0 T 7 -156.3738638 -0.116479E-07 0.924E-04 0.57 11.4 T 8 -156.3738638 -0.305306E-08 0.476E-04 0.57 22.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4957617 Eh change -0.5549264E-04 Eh gradient norm : 0.0037985 Eh/α predicted -0.5454828E-04 ( -1.70%) displ. norm : 0.2690573 α lambda -0.9579091E-04 maximum displ.: 0.1641296 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -156.3782493 -0.156378E+03 0.483E-02 0.58 0.0 T 2 -156.3782485 0.763602E-06 0.418E-02 0.57 1.0 T 3 -156.3782539 -0.541076E-05 0.295E-02 0.57 1.0 T 4 -156.3782531 0.800752E-06 0.103E-02 0.58 1.0 T 5 -156.3782563 -0.315229E-05 0.248E-03 0.57 4.2 T 6 -156.3782563 -0.403724E-07 0.900E-04 0.57 11.7 T 7 -156.3782563 -0.141169E-07 0.555E-04 0.57 19.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4958011 Eh change -0.3945649E-04 Eh gradient norm : 0.0047068 Eh/α predicted -0.5136413E-04 ( 30.18%) displ. norm : 0.5124801 α lambda -0.8969948E-04 maximum displ.: 0.3456478 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.9119691 α energy gain -0.9771134E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9727676188015885E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010091 0.010180 0.010280 0.010374 0.010444 0.010573 0.010805 0.011014 0.011097 0.011237 0.011340 Highest eigenvalues 2.156862 2.161700 2.178409 2.186121 2.187741 2.214223 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -156.3741417 -0.156374E+03 0.666E-02 0.57 0.0 T 2 -156.3741417 0.523755E-08 0.426E-02 0.57 1.0 T 3 -156.3741222 0.194482E-04 0.465E-02 0.57 1.0 T 4 -156.3741455 -0.232322E-04 0.245E-02 0.57 1.0 T 5 -156.3741474 -0.197660E-05 0.233E-03 0.57 4.5 T 6 -156.3741475 -0.102440E-06 0.147E-03 0.57 7.2 T 7 -156.3741476 -0.311745E-07 0.842E-04 0.57 12.5 T 8 -156.3741476 -0.415147E-08 0.316E-04 0.57 33.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.4958661 Eh change -0.6493107E-04 Eh gradient norm : 0.0036672 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0392220 α lambda -0.3364027E-04 maximum displ.: 0.0136063 α in ANC's #1, #10, #20, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -156.3759937 -0.156376E+03 0.101E-02 0.57 0.0 T 2 -156.3759935 0.146318E-06 0.927E-03 0.57 1.1 T 3 -156.3759942 -0.705167E-06 0.604E-03 0.57 1.7 T 4 -156.3759942 0.243686E-07 0.213E-03 0.57 4.9 T 5 -156.3759944 -0.183167E-06 0.901E-04 0.57 11.7 T 6 -156.3759944 -0.221383E-07 0.354E-04 0.57 29.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4958974 Eh change -0.3129916E-04 Eh gradient norm : 0.0016571 Eh/α predicted -0.2107977E-04 ( -32.65%) displ. norm : 0.1276771 α lambda -0.4620976E-04 maximum displ.: 0.0490273 α in ANC's #1, #10, #20, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -156.3783284 -0.156378E+03 0.285E-02 0.57 0.0 T 2 -156.3783247 0.374824E-05 0.296E-02 0.58 1.0 T 3 -156.3783338 -0.916842E-05 0.150E-02 0.58 1.0 T 4 -156.3783329 0.894562E-06 0.704E-03 0.57 1.5 T 5 -156.3783345 -0.157265E-05 0.209E-03 0.58 5.0 T 6 -156.3783347 -0.191426E-06 0.785E-04 0.58 13.4 T 7 -156.3783347 -0.105720E-07 0.506E-04 0.58 20.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4959313 Eh change -0.3391994E-04 Eh gradient norm : 0.0029255 Eh/α predicted -0.2327273E-04 ( -31.39%) displ. norm : 0.0486151 α lambda -0.2014454E-04 maximum displ.: 0.0215991 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -156.3774237 -0.156377E+03 0.108E-02 0.57 0.0 T 2 -156.3774235 0.147679E-06 0.106E-02 0.57 1.0 T 3 -156.3774239 -0.404183E-06 0.587E-03 0.57 1.8 T 4 -156.3774239 0.686001E-08 0.202E-03 0.57 5.2 T 5 -156.3774240 -0.936691E-07 0.572E-04 0.57 18.4 T 6 -156.3774240 -0.125107E-08 0.291E-04 0.57 36.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.4959475 Eh change -0.1623891E-04 Eh gradient norm : 0.0021889 Eh/α predicted -0.1009722E-04 ( -37.82%) displ. norm : 0.1273698 α lambda -0.4074856E-04 maximum displ.: 0.0591843 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -156.3752467 -0.156375E+03 0.259E-02 0.57 0.0 T 2 -156.3752462 0.515168E-06 0.241E-02 0.57 1.0 T 3 -156.3752480 -0.180810E-05 0.148E-02 0.57 1.0 T 4 -156.3752479 0.139000E-06 0.598E-03 0.57 1.8 T 5 -156.3752485 -0.645351E-06 0.171E-03 0.57 6.1 T 6 -156.3752486 -0.287139E-07 0.810E-04 0.57 13.0 T 7 -156.3752486 -0.497403E-08 0.379E-04 0.57 27.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4959725 Eh change -0.2491971E-04 Eh gradient norm : 0.0014799 Eh/α predicted -0.2070501E-04 ( -16.91%) displ. norm : 0.1101093 α lambda -0.1376130E-04 maximum displ.: 0.0567414 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -156.3748925 -0.156375E+03 0.214E-02 0.57 0.0 T 2 -156.3748922 0.306134E-06 0.165E-02 0.57 1.0 T 3 -156.3748930 -0.828422E-06 0.142E-02 0.57 1.0 T 4 -156.3748936 -0.631803E-06 0.537E-03 0.57 2.0 T 5 -156.3748942 -0.557764E-06 0.124E-03 0.57 8.5 T 6 -156.3748942 -0.268394E-07 0.733E-04 0.57 14.4 T 7 -156.3748942 -0.457939E-08 0.405E-04 0.57 26.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.4959862 Eh change -0.1378090E-04 Eh gradient norm : 0.0018090 Eh/α predicted -0.6918694E-05 ( -49.80%) displ. norm : 0.1222576 α lambda -0.1810327E-04 maximum displ.: 0.0659009 α in ANC's #1, #11, #13, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -156.3756197 -0.156376E+03 0.217E-02 0.57 0.0 T 2 -156.3756191 0.599239E-06 0.149E-02 0.57 1.0 T 3 -156.3756165 0.264700E-05 0.169E-02 0.57 1.0 T 4 -156.3756208 -0.427109E-05 0.467E-03 0.57 2.3 T 5 -156.3756218 -0.992724E-06 0.181E-03 0.57 5.8 T 6 -156.3756218 -0.815597E-07 0.741E-04 0.57 14.2 T 7 -156.3756218 -0.573465E-08 0.390E-04 0.57 27.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4960062 Eh change -0.2000973E-04 Eh gradient norm : 0.0015260 Eh/α predicted -0.9121220E-05 ( -54.42%) displ. norm : 0.1443366 α lambda -0.1916912E-04 maximum displ.: 0.0799116 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -156.3768680 -0.156377E+03 0.271E-02 0.57 0.0 T 2 -156.3768675 0.523207E-06 0.213E-02 0.57 1.0 T 3 -156.3768687 -0.119618E-05 0.167E-02 0.57 1.0 T 4 -156.3768696 -0.880355E-06 0.579E-03 0.57 1.8 T 5 -156.3768701 -0.475341E-06 0.139E-03 0.57 7.6 T 6 -156.3768701 -0.203896E-07 0.653E-04 0.57 16.1 T 7 -156.3768701 -0.316317E-08 0.424E-04 0.57 24.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4960239 Eh change -0.1768419E-04 Eh gradient norm : 0.0016352 Eh/α predicted -0.9674035E-05 ( -45.30%) displ. norm : 0.1084065 α lambda -0.9422353E-05 maximum displ.: 0.0629551 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -156.3767490 -0.156377E+03 0.191E-02 0.57 0.0 T 2 -156.3767488 0.253461E-06 0.170E-02 0.57 1.0 T 3 -156.3767493 -0.592451E-06 0.115E-02 0.57 1.0 T 4 -156.3767494 -0.776449E-07 0.523E-03 0.57 2.0 T 5 -156.3767497 -0.232873E-06 0.131E-03 0.57 8.0 T 6 -156.3767497 -0.117364E-07 0.533E-04 0.57 19.8 T 7 -156.3767497 -0.224532E-11 0.335E-04 0.57 31.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.4960332 Eh change -0.9308347E-05 Eh gradient norm : 0.0011894 Eh/α predicted -0.4736225E-05 ( -49.12%) displ. norm : 0.0869804 α lambda -0.7039147E-05 maximum displ.: 0.0537188 α in ANC's #1, #11, #13, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -156.3764969 -0.156376E+03 0.144E-02 0.57 0.0 T 2 -156.3764962 0.660612E-06 0.123E-02 0.57 1.0 T 3 -156.3764974 -0.125162E-05 0.988E-03 0.57 1.1 T 4 -156.3764975 -0.829274E-08 0.501E-03 0.57 2.1 T 5 -156.3764981 -0.625454E-06 0.139E-03 0.57 7.6 T 6 -156.3764981 -0.153218E-07 0.567E-04 0.57 18.6 T 7 -156.3764981 -0.353216E-08 0.298E-04 0.57 35.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.039 sec * total energy : -154.4960393 Eh change -0.6038809E-05 Eh gradient norm : 0.0008350 Eh/α predicted -0.3534655E-05 ( -41.47%) displ. norm : 0.0432053 α lambda -0.4032517E-05 maximum displ.: 0.0285862 α in ANC's #1, #14, #11, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -156.3767496 -0.156377E+03 0.891E-03 0.57 0.0 T 2 -156.3767489 0.692658E-06 0.113E-02 0.57 1.0 T 3 -156.3767505 -0.161088E-05 0.395E-03 0.57 2.7 T 4 -156.3767502 0.279011E-06 0.293E-03 0.57 3.6 T 5 -156.3767505 -0.303133E-06 0.830E-04 0.57 12.7 T 6 -156.3767505 -0.472014E-08 0.535E-04 0.57 19.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.039 sec * total energy : -154.4960430 Eh change -0.3763377E-05 Eh gradient norm : 0.0005965 Eh/α predicted -0.2021465E-05 ( -46.29%) displ. norm : 0.0316437 α lambda -0.2188239E-05 maximum displ.: 0.0207578 α in ANC's #1, #9, #14, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 161 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0591103 Eh -37.0923 kcal/mol total RMSD : 4.3541082 a0 2.3041 Å total power (kW/mol): -0.9639383 (step) -6.4321 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 24.128 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.903 sec ( 3.742%) ANC generation ... 0 min, 0.056 sec ( 0.232%) coordinate transformation ... 0 min, 0.011 sec ( 0.045%) single point calculation ... 0 min, 22.944 sec ( 95.093%) optimization log ... 0 min, 0.071 sec ( 0.294%) hessian update ... 0 min, 0.012 sec ( 0.050%) rational function ... 0 min, 0.066 sec ( 0.274%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -1.27844247772837 1.03937913193880 6.02858498392182 Mo -2.19455124684656 2.80280399725425 5.90352653792574 N -3.74360980834718 2.28122892739808 6.91602667004130 C -3.63728076790998 2.11741159206293 8.34570430936164 C -2.20289250827547 1.70840100425133 8.66469697712643 N -1.26700616987183 2.59069756814321 7.93576767423024 C 0.03981297676330 1.93284832993826 7.79262294072210 C -0.12904402631559 0.74672122492364 6.84429807007761 C -1.09934920324223 3.85320062367191 8.68939519456379 C -1.17010586653026 4.98872255086510 7.67868871376766 N -2.22497169755567 4.59570278390489 6.78224378264258 H 0.77824973531367 0.61916798135287 6.23022232618322 H -0.27017575639024 -0.19272652631480 7.40557582321900 H 0.72795539801236 2.66250618809198 7.35912690369197 H 0.41873020329420 1.61052327528931 8.77057912672546 H -1.38772882368902 5.93917644972751 8.18096582340548 H -0.21083444440671 5.09171380556761 7.14024359288084 H -1.93231768450288 3.96592677266443 9.38626961746476 H -0.16424729204910 3.85075789800782 9.25608341411421 H -4.31518738292563 1.33796691202355 8.72093012256540 H -3.90313557561858 3.06281507828262 8.85454246078336 H -2.07623849194453 0.68422326965362 8.31378610711381 H -1.99964547899375 1.74271454069660 9.74126256198382 C -4.13778006207705 -4.87021078728542 1.34519626506208 C -3.16729296519366 -3.89848612658369 1.94107873230748 O -2.05453983894148 -4.21598796846030 2.30921984647326 C -3.64916498896758 -2.49326708819356 2.10596761890245 C -4.74145540671780 -1.97412463705496 1.40948112295717 C -5.15223532823150 -0.67350979032593 1.63831098679071 C -4.47840647355067 0.10186215002577 2.56149514017437 F -4.93342562183516 1.34648869278818 2.79777141344897 C -3.36554427707924 -0.37488511890727 3.27204146094098 C -2.68349542079161 0.47503333898376 4.24593016256678 O -2.94966534531246 1.67892772891283 4.35159893787241 C -1.65417095656261 -0.05386140120712 5.18499770502245 C -2.97218877162312 -1.69010069592198 3.01442707223912 C -8.24042953479857 5.77199037197225 0.78312323484150 C -7.39466844501601 5.02444354138846 1.77362261810431 O -7.36091130679196 3.81164247890698 1.81196562321976 C -6.58699302596152 5.84332053653261 2.72618522446442 C -6.81558121077755 7.20534124132242 2.93811726382425 C -6.04819536636927 7.90271441262585 3.85425190862644 C -5.05673108493279 7.24781283663093 4.55862539698836 F -4.32689615547179 7.96346731326372 5.43781915416417 C -4.78947590277319 5.88430311904516 4.37588162430539 C -3.75897988909988 5.13733594851327 5.09620521068408 O -3.49098339671171 3.97045956186948 4.76658432580591 C -2.99494730666412 5.67914484468479 6.25424020834615 C -5.58078705767969 5.20641171238829 3.44043110889510 C -8.73685245751684 -3.56004200038406 2.90002439530633 C -7.47176959139260 -2.95595709712152 3.43325730788814 O -6.41260467592595 -3.55179325773909 3.41875616838501 C -7.55862646477029 -1.57375196952233 3.98312750274239 C -8.63883305822549 -0.72327195166205 3.74345823347412 C -8.64437834283627 0.55144555259340 4.27583816842990 C -7.57876640021700 0.98381055045200 5.04622202491572 F -7.65673513578918 2.22817204677815 5.55870003656391 C -6.47692996418006 0.16754047916556 5.30818405141464 C -5.26603246800200 0.55426147221864 6.08652332614101 O -4.44444061009878 -0.28382789874495 6.40065973726936 C -5.05883900581548 2.02370136940993 6.41008866518865 C -6.50019297546450 -1.11319373757172 4.75743177242546 H -3.73649798634386 -5.87815501034496 1.41145606940113 H -5.07939420123768 -4.80372829320148 1.88621597478470 H -4.31580281482282 -4.62778203332648 0.29988094314217 H -5.27023576898919 -2.57416947731739 0.68835493101018 H -5.99507497161702 -0.24810879904822 1.11607513958253 H -0.79534106977299 -0.45803684369576 4.62108359668565 H -2.09070149799647 -0.88680605610849 5.76419536456892 H -2.12491402090130 -2.11739000399810 3.52740826957185 H -7.65036985907491 6.52601810628461 0.26898556218078 H -9.05875938117763 6.26624881892033 1.30332801863733 H -8.65735170940044 5.07405612616977 0.06121876190268 H -7.59315114769894 7.72619481669593 2.40501141911537 H -6.21022859762461 8.95431669506390 4.03203577100794 H -2.35827875334286 6.51193416524066 5.90704330057931 H -3.68381394447878 6.10446604068096 7.00489030700454 H -5.40213934128645 4.15326638319002 3.27142201546909 H -9.54289334735846 -3.46018965164715 3.62219963649048 H -8.57271097105999 -4.61089720302157 2.67468070649354 H -9.02728647619294 -3.04654313048619 1.98531375691276 H -9.47045320743192 -1.04037569482667 3.13647345754071 H -9.46572522497024 1.22819678240343 4.10031168423789 H -5.84324354928827 2.33403522264924 7.11938168596082 H -5.21232398530891 2.58410740401594 5.47925742893618 H -5.66122753773429 -1.76931068998775 4.94278241410207 N -0.82977503379075 3.39597732748817 4.85314767450863 N 0.04139321191478 3.77165707104523 4.01460656150645 H 0.14053151785802 4.75523422288535 3.74570366253273 H 0.55996334970909 3.09586955085306 3.44526539452792 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9911 N1-C8=1.4395 N1-C35=1.4311 Mo2-N1=1.9911 Mo2-N3=1.9227 Mo2-N6=2.2440 Mo2-N11=1.9969 Mo2-O34=2.0596 Mo2-O47=2.0825 Mo2-N87=1.8215 N3-Mo2=1.9227 N3-C4=1.4430 N3-C61=1.4325 C4-N3=1.4430 C4-C5=1.5253 C4-H20=1.0990 C4-H21=1.1061 C5-C4=1.5253 C5-N6=1.4784 C5-H22=1.0900 C5-H23=1.0961 N6-Mo2=2.2440 N6-C5=1.4784 N6-C7=1.4700 N6-C9=1.4799 C7-N6=1.4700 C7-C8=1.5280 C7-H14=1.0926 C7-H15=1.0972 C8-N1=1.4395 C8-C7=1.5280 C8-H12=1.1030 C8-H13=1.1034 C9-N6=1.4799 C9-C10=1.5218 C9-H18=1.0919 C9-H19=1.0934 C10-C9=1.5218 C10-N11=1.4390 C10-H16=1.0968 C10-H17=1.1049 N11-Mo2=1.9969 N11-C10=1.4390 N11-C48=1.4302 H12-C8=1.1030 H13-C8=1.1034 H14-C7=1.0926 H15-C7=1.0972 H16-C10=1.0968 H17-C10=1.1049 H18-C9=1.0919 H19-C9=1.0934 H20-C4=1.0990 H21-C4=1.1061 H22-C5=1.0900 H23-C5=1.0961 C24-C25=1.4971 C24-H63=1.0869 C24-H64=1.0880 C24-H65=1.0877 C25-C24=1.4971 C25-O26=1.2143 C25-C27=1.4947 O26-C25=1.2143 C27-C25=1.4947 C27-C28=1.3956 C27-C36=1.3888 C28-C27=1.3956 C28-C29=1.3830 C28-H66=1.0769 C29-C28=1.3830 C29-C30=1.3811 C29-H67=1.0789 C30-C29=1.3811 C30-F31=1.3461 C30-C32=1.4038 F31-C30=1.3461 C32-C30=1.4038 C32-C33=1.4615 C32-C36=1.3967 C33-C32=1.4615 C33-O34=1.2375 C33-C35=1.4903 O34-Mo2=2.0596 O34-C33=1.2375 C35-N1=1.4311 C35-C33=1.4903 C35-H68=1.1041 C35-H69=1.1045 C36-C27=1.3888 C36-C32=1.3967 C36-H70=1.0787 C37-C38=1.5017 C37-H71=1.0868 C37-H72=1.0884 C37-H73=1.0872 C38-C37=1.5017 C38-O39=1.2139 C38-C40=1.4934 O39-C38=1.2139 C40-C38=1.4934 C40-C41=1.3972 C40-C49=1.3886 C41-C40=1.3972 C41-C42=1.3837 C41-H74=1.0771 C42-C41=1.3837 C42-C43=1.3813 C42-H75=1.0788 C43-C42=1.3813 C43-F44=1.3483 C43-C45=1.4014 F44-C43=1.3483 C45-C43=1.4014 C45-C46=1.4624 C45-C49=1.4003 C46-C45=1.4624 C46-O47=1.2418 C46-C48=1.4894 O47-Mo2=2.0825 O47-C46=1.2418 C48-N11=1.4302 C48-C46=1.4894 C48-H76=1.1043 C48-H77=1.1040 C49-C40=1.3886 C49-C45=1.4003 C49-H78=1.0815 C50-C51=1.4999 C50-H79=1.0868 C50-H80=1.0872 C50-H81=1.0885 C51-C50=1.4999 C51-O52=1.2153 C51-C53=1.4901 O52-C51=1.2153 C53-C51=1.4901 C53-C54=1.3956 C53-C62=1.3899 C54-C53=1.3956 C54-C55=1.3814 C54-H82=1.0773 C55-C54=1.3814 C55-C56=1.3842 C55-H83=1.0786 C56-C55=1.3842 C56-F57=1.3480 C56-C58=1.3961 F57-C56=1.3480 C58-C56=1.3961 C58-C59=1.4905 C58-C62=1.3943 C59-C58=1.4905 C59-O60=1.2149 C59-C61=1.5188 O60-C59=1.2149 C61-N3=1.4325 C61-C59=1.5188 C61-H84=1.1021 C61-H85=1.0973 C62-C53=1.3899 C62-C58=1.3943 C62-H86=1.0811 H63-C24=1.0869 H64-C24=1.0880 H65-C24=1.0877 H66-C28=1.0769 H67-C29=1.0789 H68-C35=1.1041 H69-C35=1.1045 H70-C36=1.0787 H71-C37=1.0868 H72-C37=1.0884 H73-C37=1.0872 H74-C41=1.0771 H75-C42=1.0788 H76-C48=1.1043 H77-C48=1.1040 H78-C49=1.0815 H79-C50=1.0868 H80-C50=1.0872 H81-C50=1.0885 H82-C54=1.0773 H83-C55=1.0786 H84-C61=1.1021 H85-C61=1.0973 H86-C62=1.0811 N87-Mo2=1.8215 N87-N88=1.2662 N88-N87=1.2662 N88-H89=1.0245 N88-H90=1.0246 H89-N88=1.0245 H90-N88=1.0246 C H Rav=1.0913 sigma=0.0095 Rmin=1.0769 Rmax=1.1061 36 C C Rav=1.4396 sigma=0.0548 Rmin=1.3811 Rmax=1.5280 33 N H Rav=1.0245 sigma=0.0000 Rmin=1.0245 Rmax=1.0246 2 N C Rav=1.4493 sigma=0.0195 Rmin=1.4302 Rmax=1.4799 9 N N Rav=1.2662 sigma=0.0000 Rmin=1.2662 Rmax=1.2662 1 O C Rav=1.2230 sigma=0.0119 Rmin=1.2139 Rmax=1.2418 6 F C Rav=1.3475 sigma=0.0010 Rmin=1.3461 Rmax=1.3483 3 Mo N Rav=1.9952 sigma=0.1395 Rmin=1.8215 Rmax=2.2440 5 Mo O Rav=2.0710 sigma=0.0115 Rmin=2.0596 Rmax=2.0825 2 selected bond angles (degree) -------------------- C8-N1-Mo2=125.66 C35-N1-Mo2=121.25 C35-N1-C8=112.85 N3-Mo2-N1= 95.59 N6-Mo2-N1= 70.68 N6-Mo2-N3= 80.24 N11-Mo2-N1=140.76 N11-Mo2-N3= 89.97 N11-Mo2-N6= 72.10 O34-Mo2-N1= 74.50 O34-Mo2-N3= 87.33 O34-Mo2-N6=141.48 O34-Mo2-N11=144.68 O47-Mo2-N1=144.82 O47-Mo2-N3= 86.45 O47-Mo2-N6=143.59 O47-Mo2-N11= 74.18 O47-Mo2-O34= 70.51 N87-Mo2-N1= 88.85 N87-Mo2-N3=174.67 N87-Mo2-N6=104.08 N87-Mo2-N11= 88.44 N87-Mo2-O34= 91.02 N87-Mo2-O47= 88.22 C4-N3-Mo2=119.55 C61-N3-Mo2=127.05 C61-N3-C4=113.40 C5-C4-N3=107.88 H20-C4-N3=111.92 H20-C4-C5=108.57 H21-C4-N3=109.94 H21-C4-C5=111.04 H21-C4-H20=107.51 N6-C5-C4=109.40 H22-C5-C4=107.09 H22-C5-N6=109.18 H23-C5-C4=111.80 H23-C5-N6=110.38 H23-C5-H22=108.91 C5-N6-Mo2=103.96 C7-N6-Mo2=108.76 C7-N6-C5=110.10 C9-N6-Mo2=115.30 C9-N6-C5=109.25 C9-N6-C7=109.31 C8-C7-N6=108.03 H14-C7-N6=107.44 H14-C7-C8=109.98 H15-C7-N6=110.59 H15-C7-C8=111.30 H15-C7-H14=109.41 C7-C8-N1=106.39 H12-C8-N1=111.40 H12-C8-C7=110.15 H13-C8-N1=111.05 H13-C8-C7=111.06 H13-C8-H12=106.86 C10-C9-N6=107.04 H18-C9-N6=109.07 H18-C9-C10=108.14 H19-C9-N6=111.03 H19-C9-C10=112.68 H19-C9-H18=108.78 N11-C10-C9=104.12 H16-C10-C9=110.59 H16-C10-N11=112.12 H17-C10-C9=110.66 H17-C10-N11=111.00 H17-C10-H16=108.34 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=253.25 N3-Mo2-N1-C35= 79.24 N6-Mo2-N1-C8=330.85 N6-Mo2-N1-C35=156.84 N11-Mo2-N1-C8=350.09 N11-Mo2-N1-C35=176.08 O34-Mo2-N1-C8=167.60 O34-Mo2-N1-C35=353.58 O47-Mo2-N1-C8=161.49 O47-Mo2-N1-C35=347.48 N87-Mo2-N1-C8= 76.21 N87-Mo2-N1-C35=262.20 C4-N3-Mo2-N1= 73.58 C4-N3-Mo2-N6= 4.32 C4-N3-Mo2-N11=292.49 C4-N3-Mo2-O34=147.72 C4-N3-Mo2-O47=218.34 C4-N3-Mo2-N87=219.81 C61-N3-Mo2-N1=253.41 C61-N3-Mo2-N6=184.15 C61-N3-Mo2-N11=112.32 C61-N3-Mo2-O34=327.55 C61-N3-Mo2-O47= 38.17 C61-N3-Mo2-N87= 39.64 C5-C4-N3-Mo2=331.29 C5-C4-N3-C61=151.44 H20-C4-N3-Mo2=211.92 H20-C4-N3-C61= 32.06 H21-C4-N3-Mo2= 92.51 H21-C4-N3-C61=272.66 N6-C5-C4-N3= 47.06 N6-C5-C4-H20=168.53 N6-C5-C4-H21=286.52 H22-C5-C4-N3=288.85 H22-C5-C4-H20= 50.33 H22-C5-C4-H21=168.32 H23-C5-C4-N3=169.63 H23-C5-C4-H20=291.11 H23-C5-C4-H21= 49.10 C5-N6-Mo2-N1=281.87 C5-N6-Mo2-N3= 21.37 C5-N6-Mo2-N11=114.53 C5-N6-Mo2-O34=308.35 C5-N6-Mo2-O47= 91.55 C5-N6-Mo2-N87=198.18 C7-N6-Mo2-N1= 39.16 C7-N6-Mo2-N3=138.66 C7-N6-Mo2-N11=231.82 C7-N6-Mo2-O34= 65.64 C7-N6-Mo2-O47=208.83 C7-N6-Mo2-N87=315.47 C9-N6-Mo2-N1=162.31 C9-N6-Mo2-N3=261.81 C9-N6-Mo2-N11=354.96 C9-N6-Mo2-O34=188.79 C9-N6-Mo2-O47=331.98 C9-N6-Mo2-N87= 78.62 Mo2-N6-C5-C4=318.32 Mo2-N6-C5-H22= 75.21 Mo2-N6-C5-H23=194.89 C7-N6-C5-C4=201.97 C7-N6-C5-H22=318.86 C7-N6-C5-H23= 78.54 C9-N6-C5-C4= 81.91 C9-N6-C5-H22=198.81 C9-N6-C5-H23=318.49 C8-C7-N6-Mo2=314.76 C8-C7-N6-C5= 68.06 C8-C7-N6-C9=188.08 H14-C7-N6-Mo2= 73.37 H14-C7-N6-C5=186.68 H14-C7-N6-C9=306.70 H15-C7-N6-Mo2=192.72 H15-C7-N6-C5=306.03 H15-C7-N6-C9= 66.05 C7-C8-N1-Mo2= 12.10 C7-C8-N1-C35=186.54 H12-C8-N1-Mo2=252.04 H12-C8-N1-C35= 66.49 H13-C8-N1-Mo2=133.06 H13-C8-N1-C35=307.51 N1-C8-C7-N6= 24.07 N1-C8-C7-H14=267.08 N1-C8-C7-H15=145.66 H12-C8-C7-N6=144.93 H12-C8-C7-H14= 27.94 H12-C8-C7-H15=266.52 H13-C8-C7-N6=263.11 H13-C8-C7-H14=146.12 H13-C8-C7-H15= 24.70 C10-C9-N6-Mo2=340.84 C10-C9-N6-C5=224.24 C10-C9-N6-C7=103.70 H18-C9-N6-Mo2= 97.62 H18-C9-N6-C5=341.02 H18-C9-N6-C7=220.48 H19-C9-N6-Mo2=217.47 H19-C9-N6-C5=100.87 H19-C9-N6-C7=340.33 N11-C10-C9-N6= 40.52 N11-C10-C9-H18=283.13 N11-C10-C9-H19=162.87 H16-C10-C9-N6=161.14 H16-C10-C9-H18= 43.75 H16-C10-C9-H19=283.48 H17-C10-C9-N6=281.20 H17-C10-C9-H18=163.81 H17-C10-C9-H19= 43.54 CMA Distance (Angstroems) --------------------------- R(CMA): 4.3887 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 251 : : # shells 143 : : # electrons 274 : : 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 -156.3767505 -0.156377E+03 0.160E-04 0.57 0.0 T 2 -156.3767505 0.233143E-09 0.178E-04 0.57 59.3 T 3 -156.3767505 -0.559737E-09 0.752E-05 0.57 140.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8561047 -23.2958 ... ... ... ... 131 2.0000 -0.4164163 -11.3313 132 2.0000 -0.4142724 -11.2729 133 2.0000 -0.4125589 -11.2263 134 2.0000 -0.3746797 -10.1956 135 2.0000 -0.3584935 -9.7551 136 2.0000 -0.3575086 -9.7283 137 2.0000 -0.3463368 -9.4243 (HOMO) 138 0.0000 -0.3253326 -8.8528 (LUMO) 139 0.0000 -0.3222278 -8.7683 140 -0.3175690 -8.6415 141 -0.3050459 -8.3007 142 -0.3042836 -8.2800 ... ... ... 251 1.4539088 39.5629 ------------------------------------------------------------- HL-Gap 0.0210043 Eh 0.5716 eV Fermi-level -0.3358526 Eh -9.1390 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.419%) Dispersion ... 0 min, 0.002 sec ( 2.217%) classical contributions ... 0 min, 0.000 sec ( 0.201%) integral evaluation ... 0 min, 0.010 sec ( 11.406%) iterations ... 0 min, 0.035 sec ( 38.813%) molecular gradient ... 0 min, 0.039 sec ( 43.405%) printout ... 0 min, 0.001 sec ( 1.476%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.496043046032 Eh :: :: total w/o Gsasa/hb -154.456387120843 Eh :: :: gradient norm 0.000594454970 Eh/a0 :: :: HOMO-LUMO gap 0.571555124731 eV :: ::.................................................:: :: SCC energy -156.376750527927 Eh :: :: -> isotropic ES 0.300722192029 Eh :: :: -> anisotropic ES -0.006028674944 Eh :: :: -> anisotropic XC 0.054132500094 Eh :: :: -> dispersion -0.133646295320 Eh :: :: -> Gsolv -0.091485854717 Eh :: :: -> Gelec -0.051829929528 Eh :: :: -> Gsasa -0.044179805061 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.875873421894 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999857 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00059 estimated CPU time 46.46 min estimated wall time 3.87 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 12.77 14.42 19.80 21.36 23.73 28.44 eigval : 31.66 36.90 43.38 50.02 54.47 58.69 eigval : 62.22 68.49 76.63 77.66 84.91 96.13 eigval : 96.97 102.30 103.34 106.81 114.25 119.12 eigval : 132.22 140.28 145.14 155.60 162.33 165.21 eigval : 178.80 188.49 190.52 195.22 200.79 204.96 eigval : 217.20 221.77 227.92 230.56 233.11 247.31 eigval : 251.35 276.59 280.32 285.63 292.15 299.18 eigval : 311.46 316.35 319.57 324.24 325.96 328.87 eigval : 331.79 337.34 348.82 354.38 382.21 387.88 eigval : 389.40 393.02 398.89 408.56 422.48 427.00 eigval : 433.04 437.68 450.60 452.99 455.29 457.48 eigval : 462.80 471.00 475.65 477.92 482.36 496.97 eigval : 507.67 510.83 522.72 524.69 529.46 541.78 eigval : 552.02 558.27 565.31 567.94 577.63 582.65 eigval : 610.17 611.27 613.17 632.08 634.73 645.76 eigval : 650.28 675.79 680.69 681.93 698.93 707.31 eigval : 720.55 788.17 805.37 806.58 810.43 826.78 eigval : 827.87 832.64 869.07 870.73 872.62 878.54 eigval : 879.54 887.34 893.60 897.24 900.48 902.21 eigval : 913.03 913.62 914.53 921.81 956.17 977.53 eigval : 979.88 984.38 990.64 992.22 992.79 1001.14 eigval : 1002.54 1013.76 1018.71 1039.53 1045.45 1051.12 eigval : 1057.39 1082.19 1090.64 1094.91 1099.71 1100.51 eigval : 1104.23 1108.63 1115.53 1116.58 1118.97 1122.36 eigval : 1128.53 1136.28 1138.71 1140.73 1159.13 1174.80 eigval : 1175.53 1189.49 1192.63 1195.33 1198.32 1202.29 eigval : 1203.11 1203.91 1213.09 1219.48 1225.21 1226.59 eigval : 1228.28 1231.39 1233.55 1239.15 1247.65 1250.91 eigval : 1256.12 1258.98 1285.12 1295.19 1303.25 1316.60 eigval : 1325.60 1328.17 1328.29 1329.05 1330.10 1335.48 eigval : 1341.67 1343.68 1355.46 1357.81 1359.06 1385.29 eigval : 1388.62 1389.57 1395.42 1402.09 1417.97 1427.98 eigval : 1439.77 1442.22 1442.70 1443.91 1444.65 1447.66 eigval : 1448.38 1449.52 1455.23 1457.71 1459.11 1461.11 eigval : 1467.77 1476.18 1493.77 1502.03 1507.97 1537.06 eigval : 1549.12 1557.27 1561.73 1569.39 1570.68 1572.21 eigval : 1689.55 1697.41 1702.52 1704.14 2776.73 2789.60 eigval : 2790.32 2792.24 2797.44 2821.99 2827.17 2837.78 eigval : 2840.64 2883.69 2904.10 2910.34 2910.58 2920.94 eigval : 2951.25 2968.19 2976.77 3006.88 3021.65 3022.08 eigval : 3025.72 3035.63 3040.74 3041.83 3053.43 3054.88 eigval : 3058.06 3082.08 3088.80 3105.34 3108.05 3108.10 eigval : 3110.13 3122.37 3125.00 3126.03 3137.18 3155.48 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8561044 -23.2958 ... ... ... ... 125 2.0000 -0.4416491 -12.0179 126 2.0000 -0.4382709 -11.9260 127 2.0000 -0.4344117 -11.8209 128 2.0000 -0.4264564 -11.6045 129 2.0000 -0.4228949 -11.5076 130 2.0000 -0.4193696 -11.4116 131 2.0000 -0.4164161 -11.3313 132 2.0000 -0.4142723 -11.2729 133 2.0000 -0.4125590 -11.2263 134 2.0000 -0.3746798 -10.1956 135 2.0000 -0.3584937 -9.7551 136 2.0000 -0.3575086 -9.7283 137 2.0000 -0.3463367 -9.4243 (HOMO) 138 0.0000 -0.3253324 -8.8527 (LUMO) 139 0.0000 -0.3222277 -8.7683 140 -0.3175687 -8.6415 141 -0.3050457 -8.3007 142 -0.3042833 -8.2800 143 -0.2999488 -8.1620 144 -0.2585837 -7.0364 145 -0.2505103 -6.8167 146 -0.2501020 -6.8056 147 -0.2417456 -6.5782 148 -0.2299742 -6.2579 ... ... ... 251 1.4539087 39.5629 ------------------------------------------------------------- HL-Gap 0.0210043 Eh 0.5716 eV Fermi-level -0.3358524 Eh -9.1390 eV # Z covCN q C6AA α(0) 1 7 N 2.692 -0.281 27.251 7.753 2 42 Mo 6.705 0.688 352.446 38.613 3 7 N 2.680 -0.312 28.026 7.863 4 6 C 3.881 0.027 20.075 6.370 5 6 C 3.857 -0.020 20.884 6.499 6 7 N 3.524 -0.084 22.870 7.103 7 6 C 3.817 -0.021 20.944 6.513 8 6 C 3.798 0.009 20.434 6.436 9 6 C 3.792 -0.022 20.973 6.522 10 6 C 3.827 0.004 20.489 6.441 11 7 N 2.697 -0.282 27.287 7.758 12 1 H 0.923 0.057 2.237 2.339 13 1 H 0.923 0.049 2.334 2.389 14 1 H 0.924 0.094 1.838 2.120 15 1 H 0.924 0.082 1.964 2.191 16 1 H 0.924 0.067 2.120 2.277 17 1 H 0.922 0.057 2.229 2.335 18 1 H 0.924 0.090 1.880 2.144 19 1 H 0.924 0.084 1.941 2.179 20 1 H 0.923 0.037 2.493 2.469 21 1 H 0.922 0.039 2.467 2.456 22 1 H 0.925 0.096 1.822 2.111 23 1 H 0.924 0.071 2.074 2.252 24 6 C 3.754 -0.150 23.452 6.905 25 6 C 2.819 0.245 22.893 7.840 26 8 O 0.857 -0.395 21.578 6.228 27 6 C 2.967 -0.002 28.085 8.693 28 6 C 2.923 -0.015 28.378 8.736 29 6 C 2.914 -0.045 29.113 8.848 30 6 C 2.788 0.180 24.130 8.046 31 9 F 0.787 -0.210 11.339 3.978 32 6 C 2.962 -0.019 28.483 8.754 33 6 C 2.985 0.215 23.464 7.946 34 8 O 1.637 -0.261 18.351 5.782 35 6 C 3.832 -0.001 20.567 6.452 36 6 C 2.932 -0.019 28.485 8.753 37 6 C 3.754 -0.147 23.402 6.898 38 6 C 2.818 0.243 22.940 7.848 39 8 O 0.857 -0.393 21.545 6.223 40 6 C 2.965 -0.009 28.248 8.718 41 6 C 2.923 -0.020 28.506 8.756 42 6 C 2.914 -0.041 29.010 8.832 43 6 C 2.785 0.175 24.231 8.063 44 9 F 0.787 -0.220 11.445 3.996 45 6 C 2.962 -0.017 28.434 8.746 46 6 C 2.964 0.208 23.603 7.969 47 8 O 1.631 -0.274 18.580 5.818 48 6 C 3.821 0.001 20.542 6.450 49 6 C 2.935 -0.008 28.226 8.713 50 6 C 3.754 -0.149 23.429 6.902 51 6 C 2.818 0.242 22.952 7.850 52 8 O 0.858 -0.399 21.666 6.241 53 6 C 2.966 -0.014 28.351 8.734 54 6 C 2.923 -0.018 28.452 8.747 55 6 C 2.916 -0.039 28.965 8.825 56 6 C 2.786 0.180 24.141 8.048 57 9 F 0.787 -0.224 11.482 4.003 58 6 C 2.962 -0.032 28.797 8.802 59 6 C 2.820 0.230 23.184 7.889 60 8 O 0.858 -0.380 21.290 6.186 61 6 C 3.818 0.017 20.278 6.409 62 6 C 2.939 -0.010 28.270 8.720 63 1 H 0.925 0.072 2.058 2.244 64 1 H 0.925 0.100 1.788 2.091 65 1 H 0.925 0.088 1.900 2.156 66 1 H 0.926 0.086 1.917 2.165 67 1 H 0.926 0.082 1.961 2.190 68 1 H 0.923 0.082 1.963 2.191 69 1 H 0.923 0.095 1.836 2.119 70 1 H 0.926 0.085 1.927 2.171 71 1 H 0.925 0.084 1.941 2.179 72 1 H 0.925 0.090 1.879 2.143 73 1 H 0.925 0.074 2.042 2.235 74 1 H 0.926 0.088 1.900 2.155 75 1 H 0.926 0.087 1.906 2.159 76 1 H 0.923 0.097 1.812 2.105 77 1 H 0.923 0.093 1.855 2.130 78 1 H 0.925 0.092 1.858 2.132 79 1 H 0.925 0.085 1.933 2.174 80 1 H 0.925 0.077 2.006 2.215 81 1 H 0.925 0.095 1.833 2.117 82 1 H 0.926 0.090 1.877 2.143 83 1 H 0.926 0.085 1.928 2.172 84 1 H 0.923 0.053 2.278 2.360 85 1 H 0.924 0.080 1.981 2.201 86 1 H 0.926 0.080 1.979 2.200 87 7 N 1.837 -0.286 28.269 7.879 88 7 N 2.720 -0.033 21.890 6.949 89 1 H 0.859 0.164 1.312 1.795 90 1 H 0.859 0.165 1.305 1.790 Mol. C6AA /au·bohr⁶ : 100782.636286 Mol. C8AA /au·bohr⁸ : 2717669.136008 Mol. α(0) /au : 497.041135 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 3.245 -- 35 C 1.028 8 C 1.011 2 Mo 0.912 2 42 Mo 6.914 -- 87 N 1.393 1 N 0.912 11 N 0.907 3 N 0.879 34 O 0.557 47 O 0.550 6 N 0.542 88 N 0.210 3 7 N 3.230 -- 61 C 1.033 4 C 1.013 2 Mo 0.879 87 N 0.110 4 6 C 3.990 -- 3 N 1.013 5 C 0.991 20 H 0.963 21 H 0.942 5 6 C 3.960 -- 4 C 0.991 23 H 0.964 6 N 0.958 22 H 0.947 6 7 N 3.556 -- 7 C 0.967 9 C 0.958 5 C 0.958 2 Mo 0.542 7 6 C 3.961 -- 8 C 0.988 6 N 0.967 15 H 0.962 14 H 0.951 8 6 C 3.985 -- 1 N 1.011 7 C 0.988 13 H 0.955 12 H 0.950 9 6 C 3.957 -- 10 C 0.989 19 H 0.962 6 N 0.958 18 H 0.957 10 6 C 3.985 -- 11 N 1.009 9 C 0.989 16 H 0.961 17 H 0.936 11 7 N 3.246 -- 48 C 1.029 10 C 1.009 2 Mo 0.907 12 1 H 0.994 -- 8 C 0.950 13 1 H 0.996 -- 8 C 0.955 14 1 H 0.991 -- 7 C 0.951 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.994 -- 10 C 0.961 17 1 H 0.994 -- 10 C 0.936 18 1 H 0.991 -- 9 C 0.957 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.997 -- 4 C 0.963 21 1 H 0.997 -- 4 C 0.942 22 1 H 0.990 -- 5 C 0.947 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.989 -- 25 C 1.022 63 H 0.981 64 H 0.949 65 H 0.947 25 6 C 3.914 -- 26 O 1.808 24 C 1.022 27 C 1.006 26 8 O 2.040 -- 25 C 1.808 27 6 C 3.987 -- 36 C 1.420 28 C 1.367 25 C 1.006 28 6 C 3.951 -- 29 C 1.444 27 C 1.367 66 H 0.961 29 6 C 3.985 -- 28 C 1.444 30 C 1.408 67 H 0.962 30 6 C 3.872 -- 29 C 1.408 32 C 1.307 31 F 0.969 31 9 F 1.116 -- 30 C 0.969 32 6 C 3.982 -- 36 C 1.363 30 C 1.307 33 C 1.075 33 6 C 3.921 -- 34 O 1.560 32 C 1.075 35 C 0.999 34 8 O 2.413 -- 33 C 1.560 2 Mo 0.557 35 6 C 3.991 -- 1 N 1.028 33 C 0.999 68 H 0.915 69 H 0.907 36 6 C 3.959 -- 27 C 1.420 32 C 1.363 70 H 0.958 37 6 C 3.991 -- 38 C 1.017 73 H 0.981 71 H 0.960 72 H 0.946 38 6 C 3.915 -- 39 O 1.811 37 C 1.017 40 C 1.011 39 8 O 2.043 -- 38 C 1.811 40 6 C 3.987 -- 49 C 1.417 41 C 1.367 38 C 1.011 41 6 C 3.946 -- 42 C 1.441 40 C 1.367 74 H 0.961 42 6 C 3.984 -- 41 C 1.441 43 C 1.411 75 H 0.962 43 6 C 3.862 -- 42 C 1.411 45 C 1.312 44 F 0.963 44 9 F 1.097 -- 43 C 0.963 45 6 C 3.982 -- 49 C 1.356 43 C 1.312 46 C 1.078 46 6 C 3.923 -- 47 O 1.539 45 C 1.078 48 C 1.005 47 8 O 2.402 -- 46 C 1.539 2 Mo 0.550 48 6 C 3.990 -- 11 N 1.029 46 C 1.005 77 H 0.912 76 H 0.906 49 6 C 3.972 -- 40 C 1.417 45 C 1.356 78 H 0.954 50 6 C 3.990 -- 51 C 1.020 80 H 0.980 79 H 0.959 81 H 0.944 51 6 C 3.915 -- 52 O 1.798 50 C 1.020 53 C 1.016 52 8 O 2.039 -- 51 C 1.798 53 6 C 3.987 -- 62 C 1.403 54 C 1.373 51 C 1.016 54 6 C 3.981 -- 55 C 1.452 53 C 1.373 82 H 0.961 55 6 C 3.986 -- 54 C 1.452 56 C 1.398 83 H 0.962 56 6 C 3.882 -- 55 C 1.398 58 C 1.340 57 F 0.962 57 9 F 1.098 -- 56 C 0.962 58 6 C 3.984 -- 62 C 1.389 56 C 1.340 59 C 1.018 59 6 C 3.912 -- 60 O 1.792 58 C 1.018 61 C 0.971 60 8 O 2.061 -- 59 C 1.792 61 6 C 3.993 -- 3 N 1.033 59 C 0.971 84 H 0.928 85 H 0.912 62 6 C 3.981 -- 53 C 1.403 58 C 1.389 86 H 0.959 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.990 -- 24 C 0.949 65 1 H 0.992 -- 24 C 0.947 66 1 H 0.992 -- 28 C 0.961 67 1 H 0.992 -- 29 C 0.962 68 1 H 0.990 -- 35 C 0.915 69 1 H 0.988 -- 35 C 0.907 70 1 H 0.993 -- 36 C 0.958 71 1 H 0.993 -- 37 C 0.960 72 1 H 0.992 -- 37 C 0.946 73 1 H 0.994 -- 37 C 0.981 74 1 H 0.992 -- 41 C 0.961 75 1 H 0.991 -- 42 C 0.962 76 1 H 0.987 -- 48 C 0.906 77 1 H 0.989 -- 48 C 0.912 78 1 H 0.991 -- 49 C 0.954 79 1 H 0.993 -- 50 C 0.959 80 1 H 0.994 -- 50 C 0.980 81 1 H 0.991 -- 50 C 0.944 82 1 H 0.991 -- 54 C 0.961 83 1 H 0.992 -- 55 C 0.962 84 1 H 0.994 -- 61 C 0.928 85 1 H 0.993 -- 61 C 0.912 86 1 H 0.994 -- 62 C 0.959 87 7 N 3.133 -- 2 Mo 1.393 88 N 1.386 3 N 0.110 88 7 N 3.516 -- 87 N 1.386 89 H 0.923 90 H 0.922 2 Mo 0.210 89 1 H 0.967 -- 88 N 0.923 90 1 H 0.967 -- 88 N 0.922 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.678 6.499 9.582 full: -7.352 6.751 9.397 34.845 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 7.182 -38.104 -48.251 -39.393 102.349 41.069 q+dip: 19.495 -45.050 -51.807 -49.662 101.235 32.312 full: 19.026 -42.335 -55.732 -55.485 98.556 36.706 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 803.6798877 center of mass at/Å : -4.1434343 1.8432395 4.6949553 moments of inertia/u·Å² : 0.7279722E+04 0.1048665E+05 0.1437128E+05 rotational constants/cm⁻¹ : 0.2315697E-02 0.1607532E-02 0.1173009E-02 * 81 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9911210 2 42 Mo 3 7 N 1.9227013 3 7 N 4 6 C 1.4429555 4 6 C 5 6 C 1.5252921 5 6 C 6 7 N 1.4784008 6 7 N 7 6 C 1.4700451 1 7 N 8 6 C 1.4394977 7 6 C 8 6 C 1.5279826 6 7 N 9 6 C 1.4798573 9 6 C 10 6 C 1.5218228 2 42 Mo 11 7 N 1.9968866 (max) 10 6 C 11 7 N 1.4390345 8 6 C 12 1 H 1.1029692 8 6 C 13 1 H 1.1034098 7 6 C 14 1 H 1.0926388 7 6 C 15 1 H 1.0972102 10 6 C 16 1 H 1.0968158 10 6 C 17 1 H 1.1048675 9 6 C 18 1 H 1.0918690 9 6 C 19 1 H 1.0934154 4 6 C 20 1 H 1.0990387 4 6 C 21 1 H 1.1060665 5 6 C 22 1 H 1.0900091 5 6 C 23 1 H 1.0961206 25 6 C 26 8 O 1.2143126 27 6 C 28 6 C 1.3956006 28 6 C 29 6 C 1.3830049 29 6 C 30 6 C 1.3811286 30 6 C 32 6 C 1.4037901 33 6 C 34 8 O 1.2374871 1 7 N 35 6 C 1.4310788 33 6 C 35 6 C 1.4903311 27 6 C 36 6 C 1.3887664 32 6 C 36 6 C 1.3967412 38 6 C 39 8 O 1.2138766 40 6 C 41 6 C 1.3972360 41 6 C 42 6 C 1.3836594 42 6 C 43 6 C 1.3813182 43 6 C 45 6 C 1.4014206 46 6 C 47 8 O 1.2418023 11 7 N 48 6 C 1.4302088 46 6 C 48 6 C 1.4894120 40 6 C 49 6 C 1.3886147 45 6 C 49 6 C 1.4002779 51 6 C 52 8 O 1.2153442 53 6 C 54 6 C 1.3955659 54 6 C 55 6 C 1.3814356 55 6 C 56 6 C 1.3841820 56 6 C 58 6 C 1.3960533 59 6 C 60 8 O 1.2149440 3 7 N 61 6 C 1.4325229 53 6 C 62 6 C 1.3899435 58 6 C 62 6 C 1.3943277 24 6 C 63 1 H 1.0869082 24 6 C 64 1 H 1.0880072 24 6 C 65 1 H 1.0877261 28 6 C 66 1 H 1.0768870 29 6 C 67 1 H 1.0789232 35 6 C 68 1 H 1.1040588 35 6 C 69 1 H 1.1044573 36 6 C 70 1 H 1.0787032 37 6 C 71 1 H 1.0867686 37 6 C 72 1 H 1.0883788 37 6 C 73 1 H 1.0872362 41 6 C 74 1 H 1.0770819 42 6 C 75 1 H 1.0787629 48 6 C 76 1 H 1.1042784 48 6 C 77 1 H 1.1040431 49 6 C 78 1 H 1.0814779 50 6 C 79 1 H 1.0868347 50 6 C 80 1 H 1.0872070 50 6 C 81 1 H 1.0884525 54 6 C 82 1 H 1.0773011 55 6 C 83 1 H 1.0786161 61 6 C 84 1 H 1.1021318 61 6 C 85 1 H 1.0972965 62 6 C 86 1 H 1.0810678 2 42 Mo 87 7 N 1.8214733 87 7 N 88 7 N 1.2661836 88 7 N 89 1 H 1.0244810 (min) 88 7 N 90 1 H 1.0245747 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0913066 1.1060665 1.0768870 6 C 6 C 23 1.4173003 1.5279826 1.3811286 1 H 7 N 2 1.0245279 1.0245747 1.0244810 6 C 7 N 9 1.4492891 1.4798573 1.4302088 7 N 7 N 1 1.2661836 1.2661836 1.2661836 6 C 8 O 6 1.2229611 1.2418023 1.2138766 7 N 42 Mo 4 1.9330456 1.9968866 1.8214733 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 12.77 14.42 19.80 21.36 23.73 28.44 eigval : 31.66 36.90 43.38 50.02 54.47 58.69 eigval : 62.22 68.49 76.63 77.66 84.91 96.13 eigval : 96.97 102.30 103.34 106.81 114.25 119.12 eigval : 132.22 140.28 145.14 155.60 162.33 165.21 eigval : 178.80 188.49 190.52 195.22 200.79 204.96 eigval : 217.20 221.77 227.92 230.56 233.11 247.31 eigval : 251.35 276.59 280.32 285.63 292.15 299.18 eigval : 311.46 316.35 319.57 324.24 325.96 328.87 eigval : 331.79 337.34 348.82 354.38 382.21 387.88 eigval : 389.40 393.02 398.89 408.56 422.48 427.00 eigval : 433.04 437.68 450.60 452.99 455.29 457.48 eigval : 462.80 471.00 475.65 477.92 482.36 496.97 eigval : 507.67 510.83 522.72 524.69 529.46 541.78 eigval : 552.02 558.27 565.31 567.94 577.63 582.65 eigval : 610.17 611.27 613.17 632.08 634.73 645.76 eigval : 650.28 675.79 680.69 681.93 698.93 707.31 eigval : 720.55 788.17 805.37 806.58 810.43 826.78 eigval : 827.87 832.64 869.07 870.73 872.62 878.54 eigval : 879.54 887.34 893.60 897.24 900.48 902.21 eigval : 913.03 913.62 914.53 921.81 956.17 977.53 eigval : 979.88 984.38 990.64 992.22 992.79 1001.14 eigval : 1002.54 1013.76 1018.71 1039.53 1045.45 1051.12 eigval : 1057.39 1082.19 1090.64 1094.91 1099.71 1100.51 eigval : 1104.23 1108.63 1115.53 1116.58 1118.97 1122.36 eigval : 1128.53 1136.28 1138.71 1140.73 1159.13 1174.80 eigval : 1175.53 1189.49 1192.63 1195.33 1198.32 1202.29 eigval : 1203.11 1203.91 1213.09 1219.48 1225.21 1226.59 eigval : 1228.28 1231.39 1233.55 1239.15 1247.65 1250.91 eigval : 1256.12 1258.98 1285.12 1295.19 1303.25 1316.60 eigval : 1325.60 1328.17 1328.29 1329.05 1330.10 1335.48 eigval : 1341.67 1343.68 1355.46 1357.81 1359.06 1385.29 eigval : 1388.62 1389.57 1395.42 1402.09 1417.97 1427.98 eigval : 1439.77 1442.22 1442.70 1443.91 1444.65 1447.66 eigval : 1448.38 1449.52 1455.23 1457.71 1459.11 1461.11 eigval : 1467.77 1476.18 1493.77 1502.03 1507.97 1537.06 eigval : 1549.12 1557.27 1561.73 1569.39 1570.68 1572.21 eigval : 1689.55 1697.41 1702.52 1704.14 2776.73 2789.60 eigval : 2790.32 2792.24 2797.44 2821.99 2827.17 2837.78 eigval : 2840.64 2883.69 2904.10 2910.34 2910.58 2920.94 eigval : 2951.25 2968.19 2976.77 3006.88 3021.65 3022.08 eigval : 3025.72 3035.63 3040.74 3041.83 3053.43 3054.88 eigval : 3058.06 3082.08 3088.80 3105.34 3108.05 3108.10 eigval : 3110.13 3122.37 3125.00 3126.03 3137.18 3155.48 reduced masses (amu) 1: 23.67 2: 12.99 3: 16.52 4: 20.27 5: 14.89 6: 25.45 7: 15.37 8: 10.70 9: 13.12 10: 13.93 11: 12.80 12: 13.03 13: 14.87 14: 13.71 15: 15.28 16: 14.49 17: 14.66 18: 13.19 19: 14.09 20: 14.62 21: 11.39 22: 12.33 23: 14.22 24: 14.74 25: 13.34 26: 14.38 27: 15.02 28: 13.26 29: 16.14 30: 16.31 31: 16.47 32: 11.66 33: 10.98 34: 12.07 35: 16.13 36: 15.58 37: 19.01 38: 6.02 39: 6.49 40: 3.99 41: 19.92 42: 12.08 43: 17.34 44: 12.57 45: 9.86 46: 20.07 47: 16.29 48: 12.40 49: 13.78 50: 14.24 51: 13.61 52: 13.72 53: 14.67 54: 21.92 55: 19.19 56: 15.77 57: 11.91 58: 14.50 59: 14.80 60: 15.31 61: 17.66 62: 15.41 63: 14.20 64: 14.59 65: 12.26 66: 11.63 67: 10.81 68: 10.40 69: 11.88 70: 13.25 71: 15.37 72: 11.46 73: 11.62 74: 13.90 75: 9.80 76: 11.27 77: 10.01 78: 9.54 79: 13.51 80: 10.50 81: 11.11 82: 20.04 83: 14.97 84: 17.22 85: 10.44 86: 9.78 87: 11.64 88: 10.82 89: 18.74 90: 12.29 91: 22.11 92: 12.11 93: 12.44 94: 12.26 95: 12.77 96: 10.21 97: 9.55 98: 9.58 99: 9.71 100: 11.07 101: 11.41 102: 11.52 103: 11.55 104: 10.96 105: 11.03 106: 10.97 107: 12.18 108: 12.33 109: 12.22 110: 10.99 111: 11.39 112: 8.48 113: 12.41 114: 4.37 115: 4.25 116: 4.22 117: 5.67 118: 11.28 119: 5.83 120: 8.00 121: 4.79 122: 10.38 123: 10.92 124: 6.22 125: 3.84 126: 4.14 127: 4.37 128: 4.33 129: 5.09 130: 5.32 131: 8.20 132: 7.08 133: 6.40 134: 6.26 135: 7.65 136: 6.90 137: 8.05 138: 7.25 139: 7.92 140: 9.00 141: 9.54 142: 9.49 143: 6.76 144: 7.12 145: 6.93 146: 9.30 147: 9.27 148: 8.15 149: 6.77 150: 7.71 151: 6.46 152: 7.89 153: 6.23 154: 8.10 155: 7.23 156: 3.44 157: 4.99 158: 5.63 159: 4.31 160: 6.25 161: 6.65 162: 7.02 163: 7.31 164: 7.53 165: 6.67 166: 6.82 167: 6.83 168: 7.62 169: 7.60 170: 7.46 171: 6.51 172: 5.20 173: 4.65 174: 4.60 175: 5.17 176: 5.61 177: 6.72 178: 6.06 179: 4.89 180: 9.04 181: 9.10 182: 9.79 183: 4.64 184: 7.81 185: 8.94 186: 5.78 187: 4.42 188: 9.55 189: 6.71 190: 11.94 191: 11.71 192: 4.03 193: 4.53 194: 4.16 195: 3.29 196: 3.29 197: 3.29 198: 10.86 199: 7.96 200: 8.62 201: 2.13 202: 7.08 203: 3.93 204: 11.52 205: 3.36 206: 2.86 207: 2.93 208: 2.18 209: 2.53 210: 3.05 211: 5.88 212: 1.76 213: 8.74 214: 1.93 215: 2.02 216: 9.24 217: 2.07 218: 1.92 219: 1.91 220: 2.27 221: 12.35 222: 12.51 223: 11.64 224: 11.82 225: 11.70 226: 11.87 227: 11.71 228: 12.15 229: 13.38 230: 13.33 231: 13.34 232: 13.32 233: 1.77 234: 1.95 235: 1.87 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70: 16.09 71: 22.89 72: 1.65 73: 3.04 74: 42.43 75: 16.62 76: 23.56 77: 50.67 78: 55.89 79: 49.14 80: 17.01 81: 4.28 82: 5.14 83: 37.91 84: 38.52 85: 24.89 86: 5.59 87: 3.02 88: 10.27 89: 30.94 90: 23.20 91: 69.35 92: 38.38 93: 35.20 94: 35.18 95: 1.86 96: 0.56 97: 3.69 98: 8.75 99: 3.13 100: 7.54 101: 7.47 102: 14.98 103: 14.88 104: 9.98 105: 6.08 106: 9.29 107: 6.80 108: 13.61 109: 11.47 110: 30.62 111: 16.72 112: 47.73 113: 47.47 114: 36.23 115: 50.95 116: 33.14 117: 16.62 118: 8.37 119: 8.72 120: 0.95 121: 15.77 122: 2.24 123: 23.61 124: 5.49 125: 1.70 126: 7.74 127: 1.13 128: 3.61 129: 17.34 130: 5.20 131: 33.95 132: 8.33 133: 45.79 134: 33.92 135: 15.10 136: 47.83 137: 3.84 138: 24.66 139: 23.21 140: 59.60 141: 18.98 142: 23.27 143: 4.82 144: 24.75 145: 7.53 146: 4.18 147: 45.97 148: 23.64 149: 13.42 150: 52.68 151: 61.34 152: 97.29 153: 2.65 154: 99.36 155:307.96 156: 42.01 157: 32.99 158:137.36 159: 19.57 160: 3.67 161: 23.60 162:210.43 163:100.96 164:130.28 165:123.31 166:183.57 167:272.68 168: 1.47 169:126.18 170: 5.00 171: 8.31 172: 68.02 173: 11.15 174: 49.17 175: 33.45 176: 30.54 177:116.21 178: 69.90 179: 56.60 180:218.32 181:245.70 182:236.99 183: 4.40 184: 48.58 185:100.88 186: 28.90 187: 10.82 188: 13.20 189: 20.19 190: 1.63 191: 3.47 192: 1.91 193: 6.82 194: 9.29 195: 63.96 196: 67.72 197: 84.62 198:100.43 199: 8.84 200: 24.71 201: 29.91 202: 30.50 203:101.48 204:617.50 205: 55.02 206: 7.66 207: 38.20 208: 19.31 209: 6.99 210: 21.71 211: 3.11 212: 13.42 213: 24.56 214: 3.33 215: 13.25 216: 13.73 217: 6.53 218: 3.12 219: 2.49 220: 14.36 221: 14.20 222: 96.45 223: 96.00 224:148.86 225: 67.16 226:121.18 227:133.25 228:135.30 229:116.65 230:****** 231:272.63 232:207.62 233: 78.91 234: 19.42 235: 31.41 236: 42.20 237: 28.56 238: 35.43 239: 26.46 240: 46.08 241:223.01 242: 94.37 243: 18.11 244: 99.26 245: 35.80 246: 91.01 247: 46.78 248: 8.74 249: 5.49 250: 9.48 251: 3.58 252: 1.65 253: 3.26 254: 2.10 255: 1.26 256: 3.79 257: 20.53 258: 16.57 259: 26.20 260: 0.50 261: 0.24 262: 4.21 263: 2.27 264: 4.96 265: 1.46 266: 0.92 267: 1.33 268: 8.39 269: 1.39 270: 49.71 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 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197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 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 264 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 12.77 -2.24388 ( 0.42%) -1.46097 ( 99.58%) -1.46428 2 14.42 -2.17160 ( 0.69%) -1.42482 ( 99.31%) -1.42996 3 19.80 -1.98402 ( 2.40%) -1.33099 ( 97.60%) -1.34665 4 21.36 -1.93898 ( 3.22%) -1.30846 ( 96.78%) -1.32879 5 23.73 -1.87680 ( 4.83%) -1.27733 ( 95.17%) -1.30627 6 28.44 -1.76964 ( 9.47%) -1.22369 ( 90.53%) -1.27542 7 31.66 -1.70617 ( 13.85%) -1.19190 ( 86.15%) -1.26313 8 36.90 -1.61564 ( 22.88%) -1.14653 ( 77.12%) -1.25386 9 43.38 -1.52007 ( 36.17%) -1.09860 ( 63.83%) -1.25105 10 50.02 -1.43608 ( 50.04%) -1.05643 ( 49.96%) -1.24640 11 54.47 -1.38583 ( 58.48%) -1.03117 ( 41.52%) -1.23858 12 58.69 -1.34189 ( 65.50%) -1.00907 ( 34.50%) -1.22706 13 62.22 -1.30755 ( 70.57%) -0.99178 ( 29.43%) -1.21461 14 68.49 -1.25112 ( 77.88%) -0.96332 ( 22.12%) -1.18746 15 76.63 -1.18523 ( 84.66%) -0.93005 ( 15.34%) -1.14608 16 77.66 -1.17743 ( 85.34%) -0.92610 ( 14.66%) -1.14058 17 84.91 -1.12522 ( 89.27%) -0.89966 ( 10.73%) -1.10101 18 96.13 -1.05284 ( 93.18%) -0.86289 ( 6.82%) -1.03989 19 96.97 -1.04778 ( 93.40%) -0.86031 ( 6.60%) -1.03540 20 102.30 -1.01670 ( 94.60%) -0.84447 ( 5.40%) -1.00740 21 103.34 -1.01083 ( 94.80%) -0.84148 ( 5.20%) -1.00203 22 106.81 -0.99166 ( 95.42%) -0.83168 ( 4.58%) -0.98433 23 114.25 -0.95270 ( 96.46%) -0.81174 ( 3.54%) -0.94771 24 119.12 -0.92860 ( 96.99%) -0.79937 ( 3.01%) -0.92471 25 132.22 -0.86866 ( 98.00%) -0.76847 ( 2.00%) -0.86665 26 140.28 -0.83483 ( 98.41%) -0.75093 ( 1.59%) -0.83349 27 145.14 -0.81543 ( 98.61%) -0.74084 ( 1.39%) -0.81439 28 155.60 -0.77598 ( 98.94%) -0.72024 ( 1.06%) -0.77539 29 162.33 -0.75206 ( 99.11%) -0.70768 ( 0.89%) -0.75166 30 165.21 -0.74216 ( 99.17%) -0.70247 ( 0.83%) -0.74183 31 178.80 -0.69794 ( 99.39%) -0.67906 ( 0.61%) -0.69783 32 188.49 -0.66863 ( 99.51%) -0.66343 ( 0.49%) -0.66861 33 190.52 -0.66271 ( 99.53%) -0.66025 ( 0.47%) -0.66270 34 195.22 -0.64927 ( 99.57%) -0.65303 ( 0.43%) -0.64928 35 200.79 -0.63382 ( 99.62%) -0.64470 ( 0.38%) -0.63386 36 204.96 -0.62257 ( 99.65%) -0.63861 ( 0.35%) -0.62263 37 217.20 -0.59102 ( 99.72%) -0.62143 ( 0.28%) -0.59110 38 221.77 -0.57978 ( 99.74%) -0.61526 ( 0.26%) -0.57987 39 227.92 -0.56508 ( 99.77%) -0.60716 ( 0.23%) -0.56518 40 230.56 -0.55891 ( 99.78%) -0.60375 ( 0.22%) -0.55901 41 233.11 -0.55303 ( 99.79%) -0.60049 ( 0.21%) -0.55314 42 247.31 -0.52166 ( 99.83%) -0.58297 ( 0.17%) -0.52176 43 251.35 -0.51313 ( 99.84%) -0.57816 ( 0.16%) -0.51324 44 276.59 -0.46352 ( 99.89%) -0.54982 ( 0.11%) -0.46361 45 280.32 -0.45669 ( 99.90%) -0.54586 ( 0.10%) -0.45678 46 285.63 -0.44714 ( 99.91%) -0.54029 ( 0.09%) -0.44723 47 292.15 -0.43574 ( 99.91%) -0.53361 ( 0.09%) -0.43583 48 299.18 -0.42381 ( 99.92%) -0.52656 ( 0.08%) -0.42389 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.811E+24 30606.168 179.978 193.010 ROT 0.800E+08 888.752 2.981 39.144 INT 0.649E+32 31494.921 182.959 232.154 TR 0.220E+29 1481.254 4.968 45.909 TOT 32976.1745 187.9271 278.0634 1163.4172 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.525509E-01 0.727238E+00 0.132117E+00 0.595121E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.900922368796 Eh :: ::.................................................:: :: total energy -154.496043049912 Eh :: :: zero point energy 0.674686687185 Eh :: :: G(RRHO) w/o ZPVE -0.079566006069 Eh :: :: G(RRHO) contrib. 0.595120681116 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.496043049912 Eh | | TOTAL ENTHALPY -153.768805483614 Eh | | TOTAL FREE ENERGY -153.900922368796 Eh | | GRADIENT NORM 0.000594447426 Eh/α | | HOMO-LUMO GAP 0.571557172646 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:46.985 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.538 sec * cpu-time: 0 d, 0 h, 8 min, 41.037 sec * ratio c/w: 11.196 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.253 sec * cpu-time: 0 d, 0 h, 0 min, 2.948 sec * ratio c/w: 11.639 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 24.230 sec * cpu-time: 0 d, 0 h, 4 min, 50.596 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.769 sec * cpu-time: 0 d, 0 h, 3 min, 44.917 sec * ratio c/w: 10.332 speedup