Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C H
POSCAR found : 4 types and 424 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.646582919127E+04 0.64658E+04 -0.51805E+05 1713 0.107E+03
DAV: 2 -0.190723092489E+04 -0.83731E+04 -0.81196E+04 2070 0.272E+02
DAV: 3 -0.269625551218E+04 -0.78902E+03 -0.78454E+03 2058 0.889E+01
DAV: 4 -0.271351574701E+04 -0.17260E+02 -0.17210E+02 2058 0.141E+01
DAV: 5 -0.271400164998E+04 -0.48590E+00 -0.48537E+00 2094 0.217E+00 0.114E+02
DAV: 6 -0.244584009013E+04 0.26816E+03 -0.93359E+02 1896 0.299E+01 0.555E+01
DAV: 7 -0.243277238082E+04 0.13068E+02 -0.54763E+01 2166 0.751E+00 0.248E+01
DAV: 8 -0.242916775239E+04 0.36046E+01 -0.90705E+00 2040 0.390E+00 0.972E+00
DAV: 9 -0.242867955701E+04 0.48820E+00 -0.19045E+00 2058 0.177E+00 0.186E+00
DAV: 10 -0.242876618927E+04 -0.86632E-01 -0.27568E-01 2040 0.724E-01 0.121E+00
DAV: 11 -0.242878841622E+04 -0.22227E-01 -0.71061E-02 2076 0.415E-01 0.623E-01
DAV: 12 -0.242879824279E+04 -0.98266E-02 -0.33452E-02 2013 0.292E-01 0.291E-01
DAV: 13 -0.242879758808E+04 0.65470E-03 -0.15564E-02 2103 0.193E-01 0.179E-01
DAV: 14 -0.242879667785E+04 0.91024E-03 -0.46045E-03 2013 0.119E-01 0.101E-01
DAV: 15 -0.242879587305E+04 0.80480E-03 -0.10664E-03 2094 0.821E-02 0.600E-02
DAV: 16 -0.242879533659E+04 0.53646E-03 -0.55010E-04 2292 0.782E-02 0.329E-02
DAV: 17 -0.242879527382E+04 0.62775E-04 -0.92565E-04 2067 0.486E-02 0.375E-02
DAV: 18 -0.242879526275E+04 0.11069E-04 -0.13822E-04 2076 0.146E-02 0.317E-02
DAV: 19 -0.242879524713E+04 0.15613E-04 -0.18551E-05 1437 0.786E-03 0.209E-02
DAV: 20 -0.242879524569E+04 0.14391E-05 -0.70578E-05 2004 0.127E-02
1 F= -.24287952E+04 E0= -.24288037E+04 d E =-.242880E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.249E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.249E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862744302E+04 0.16780E+00 -0.25871E+01 1734 0.615E+00 0.217E+00
DAV: 2 -0.242868818873E+04 -0.60746E-01 -0.99066E-01 2067 0.114E+00 0.100E+00
DAV: 3 -0.242866524143E+04 0.22947E-01 -0.56736E-02 2094 0.389E-01 0.595E-01
DAV: 4 -0.242865414510E+04 0.11096E-01 -0.38973E-02 2103 0.349E-01 0.340E-01
DAV: 5 -0.242864627645E+04 0.78686E-02 -0.22787E-02 2085 0.239E-01 0.381E-01
DAV: 6 -0.242865056729E+04 -0.42908E-02 -0.70059E-03 1968 0.107E-01 0.357E-01
DAV: 7 -0.242865135504E+04 -0.78775E-03 -0.16773E-03 2166 0.593E-02 0.302E-01
DAV: 8 -0.242865550528E+04 -0.41502E-02 -0.49547E-03 2814 0.186E-01 0.198E-01
DAV: 9 -0.242866059717E+04 -0.50919E-02 -0.10419E-02 2076 0.187E-01 0.320E-01
DAV: 10 -0.242866539135E+04 -0.47942E-02 -0.45225E-03 2220 0.145E-01 0.391E-01
DAV: 11 -0.242866964976E+04 -0.42584E-02 -0.30625E-03 2022 0.111E-01 0.474E-01
DAV: 12 -0.242866521821E+04 0.44315E-02 -0.17439E-03 2130 0.102E-01 0.475E-01
DAV: 13 -0.242865875350E+04 0.64647E-02 -0.33825E-03 2598 0.175E-01 0.393E-01
DAV: 14 -0.242865641541E+04 0.23381E-02 -0.55123E-03 2067 0.110E-01 0.318E-01
DAV: 15 -0.242865311014E+04 0.33053E-02 -0.75526E-04 2877 0.118E-01 0.316E-01
DAV: 16 -0.242864279986E+04 0.10310E-01 -0.34731E-03 2724 0.220E-01 0.532E-01
DAV: 17 -0.242864543118E+04 -0.26313E-02 -0.55590E-03 1932 0.722E-02 0.403E-01
DAV: 18 -0.242864799752E+04 -0.25663E-02 -0.35315E-04 2427 0.517E-02 0.336E-01
DAV: 19 -0.242865372646E+04 -0.57289E-02 -0.20800E-03 2985 0.163E-01 0.250E-01
DAV: 20 -0.242865538513E+04 -0.16587E-02 -0.37865E-03 2022 0.696E-02 0.294E-01
DAV: 21 -0.242865690245E+04 -0.15173E-02 -0.21213E-04 2463 0.557E-02 0.282E-01
DAV: 22 -0.242865800122E+04 -0.10988E-02 -0.40760E-04 2049 0.452E-02 0.270E-01
DAV: 23 -0.242865853921E+04 -0.53799E-03 -0.39351E-04 2067 0.264E-02 0.287E-01
DAV: 24 -0.242865915604E+04 -0.61682E-03 -0.77774E-06 1617 0.214E-02 0.289E-01
DAV: 25 -0.242865954348E+04 -0.38744E-03 -0.72267E-05 1941 0.151E-02 0.293E-01
DAV: 26 -0.242865873057E+04 0.81291E-03 -0.67406E-05 2121 0.267E-02 0.301E-01
DAV: 27 -0.242865842168E+04 0.30889E-03 -0.53777E-05 1968 0.117E-02 0.301E-01
DAV: 28 -0.242865764349E+04 0.77819E-03 -0.16285E-05 1707 0.273E-02 0.303E-01
DAV: 29 -0.242865280568E+04 0.48378E-02 -0.94274E-04 2742 0.157E-01 0.345E-01
DAV: 30 -0.242865318406E+04 -0.37837E-03 -0.18316E-03 1923 0.329E-02 0.299E-01
DAV: 31 -0.242865324439E+04 -0.60331E-04 -0.35596E-05 1932 0.606E-03 0.300E-01
DAV: 32 -0.242865168295E+04 0.15614E-02 -0.67159E-05 2202 0.452E-02 0.333E-01
DAV: 33 -0.242865238336E+04 -0.70041E-03 -0.43852E-05 1932 0.200E-02 0.311E-01
DAV: 34 -0.242865161228E+04 0.77108E-03 -0.15868E-05 1635 0.220E-02 0.324E-01
DAV: 35 -0.242865007980E+04 0.15325E-02 -0.24812E-04 2409 0.417E-02 0.344E-01
DAV: 36 -0.242864345740E+04 0.66224E-02 -0.89382E-04 2598 0.124E-01 0.524E-01
DAV: 37 -0.242864291626E+04 0.54114E-03 -0.16350E-03 1941 0.332E-02 0.505E-01
DAV: 38 -0.242864498377E+04 -0.20675E-02 -0.14137E-04 2247 0.358E-02 0.447E-01
DAV: 39 -0.242864741216E+04 -0.24284E-02 -0.45202E-04 2346 0.490E-02 0.397E-01
DAV: 40 -0.242865059684E+04 -0.31847E-02 -0.51522E-04 2283 0.752E-02 0.311E-01
DAV: 41 -0.242865544547E+04 -0.48486E-02 -0.17676E-03 2553 0.156E-01 0.261E-01
DAV: 42 -0.242865498287E+04 0.46259E-03 -0.29224E-03 1959 0.633E-02 0.345E-01
DAV: 43 -0.242865486017E+04 0.12270E-03 -0.25103E-04 2094 0.167E-02 0.351E-01
DAV: 44 -0.242865534493E+04 -0.48476E-03 -0.10286E-05 1527 0.171E-02 0.339E-01
DAV: 45 -0.242865521199E+04 0.13294E-03 -0.63305E-06 1320 0.575E-03 0.345E-01
DAV: 46 -0.242865522725E+04 -0.15255E-04 -0.23298E-06 987 0.154E-03 0.344E-01
DAV: 47 -0.242865542524E+04 -0.19799E-03 -0.13746E-05 1455 0.792E-03 0.353E-01
DAV: 48 -0.242865540940E+04 0.15837E-04 -0.87384E-06 996 0.320E-03 0.356E-01
DAV: 49 -0.242865531092E+04 0.98482E-04 -0.10239E-05 1419 0.669E-03 0.345E-01
DAV: 50 -0.242865610983E+04 -0.79891E-03 -0.65602E-05 2184 0.323E-02 0.316E-01
DAV: 51 -0.242865652326E+04 -0.41344E-03 -0.95484E-05 2013 0.167E-02 0.309E-01
DAV: 52 -0.242865806245E+04 -0.15392E-02 -0.93039E-05 2310 0.566E-02 0.296E-01
DAV: 53 -0.242865724615E+04 0.81630E-03 -0.10954E-04 2040 0.304E-02 0.312E-01
DAV: 54 -0.242865691281E+04 0.33334E-03 -0.25760E-05 1797 0.121E-02 0.313E-01
DAV: 55 -0.242865683357E+04 0.79241E-04 -0.16449E-05 1491 0.483E-03 0.310E-01
DAV: 56 -0.242865681068E+04 0.22894E-04 -0.17520E-06 1005 0.167E-03 0.310E-01
DAV: 57 -0.242865470003E+04 0.21106E-02 -0.19971E-04 2607 0.669E-02 0.306E-01
DAV: 58 -0.242865461076E+04 0.89273E-04 -0.38756E-04 1914 0.154E-02 0.289E-01
DAV: 59 -0.242865527659E+04 -0.66583E-03 -0.18696E-05 1734 0.230E-02 0.276E-01
DAV: 60 -0.242865244455E+04 0.28320E-02 -0.13727E-04 2409 0.889E-02 0.334E-01
DAV: 61 -0.242864909106E+04 0.33535E-02 -0.93798E-04 2346 0.855E-02 0.429E-01
DAV: 62 -0.242865173334E+04 -0.26423E-02 -0.53999E-04 2094 0.674E-02 0.338E-01
DAV: 63 -0.242864875532E+04 0.29780E-02 -0.15550E-04 2175 0.740E-02 0.441E-01
DAV: 64 -0.242864734112E+04 0.14142E-02 -0.50986E-04 2067 0.321E-02 0.486E-01
DAV: 65 -0.242864752120E+04 -0.18008E-03 -0.15071E-04 1896 0.126E-02 0.469E-01
DAV: 66 -0.242864769537E+04 -0.17418E-03 -0.19517E-06 1338 0.380E-03 0.464E-01
DAV: 67 -0.242865060408E+04 -0.29087E-02 -0.41068E-04 2454 0.684E-02 0.383E-01
DAV: 68 -0.242865015936E+04 0.44472E-03 -0.49613E-04 2022 0.264E-02 0.448E-01
DAV: 69 -0.242865117154E+04 -0.10122E-02 -0.75328E-05 2202 0.240E-02 0.429E-01
DAV: 70 -0.242865163205E+04 -0.46051E-03 -0.11177E-04 1977 0.139E-02 0.430E-01
DAV: 71 -0.242865154157E+04 0.90480E-04 -0.22694E-05 1527 0.547E-03 0.437E-01
DAV: 72 -0.242866254767E+04 -0.11006E-01 -0.57105E-03 2445 0.388E-01 0.255E-01
DAV: 73 -0.242866525577E+04 -0.27081E-02 -0.96009E-03 1977 0.821E-02 0.303E-01
DAV: 74 -0.242866803103E+04 -0.27753E-02 -0.58202E-04 2886 0.709E-02 0.336E-01
DAV: 75 -0.242866821202E+04 -0.18099E-03 -0.69348E-04 1923 0.241E-02 0.360E-01
DAV: 76 -0.242866760385E+04 0.60817E-03 -0.10316E-05 1500 0.136E-02 0.359E-01
DAV: 77 -0.242866490955E+04 0.26943E-02 -0.24921E-04 2355 0.628E-02 0.350E-01
DAV: 78 -0.242866332266E+04 0.15869E-02 -0.56992E-04 2103 0.456E-02 0.327E-01
DAV: 79 -0.242866485188E+04 -0.15292E-02 -0.20842E-04 2139 0.384E-02 0.332E-01
DAV: 80 -0.242866627047E+04 -0.14186E-02 -0.17071E-04 2220 0.364E-02 0.332E-01
DAV: 81 -0.242866590794E+04 0.36253E-03 -0.12899E-04 1887 0.147E-02 0.311E-01
DAV: 82 -0.242865229557E+04 0.13612E-01 -0.59013E-03 2589 0.386E-01 0.370E-01
DAV: 83 -0.242864682866E+04 0.54669E-02 -0.12973E-02 2049 0.168E-01 0.492E-01
DAV: 84 -0.242864614186E+04 0.68680E-03 -0.42830E-03 1932 0.668E-02 0.458E-01
DAV: 85 -0.242864058423E+04 0.55576E-02 -0.10115E-03 2508 0.821E-02 0.604E-01
DAV: 86 -0.242865104691E+04 -0.10463E-01 -0.74594E-03 2607 0.198E-01 0.308E-01
DAV: 87 -0.242865797743E+04 -0.69305E-02 -0.55105E-03 2427 0.233E-01 0.214E-01
DAV: 88 -0.242865856086E+04 -0.58344E-03 -0.44772E-03 1923 0.543E-02 0.247E-01
DAV: 89 -0.242865836810E+04 0.19277E-03 -0.12667E-04 2040 0.143E-02 0.230E-01
DAV: 90 -0.242865885652E+04 -0.48842E-03 -0.16026E-05 1626 0.165E-02 0.228E-01
DAV: 91 -0.242865916876E+04 -0.31225E-03 -0.10929E-04 2004 0.140E-02 0.214E-01
DAV: 92 -0.242865757283E+04 0.15959E-02 -0.58759E-04 2103 0.569E-02 0.262E-01
DAV: 93 -0.242865754059E+04 0.32236E-04 -0.17134E-04 1950 0.115E-02 0.268E-01
DAV: 94 -0.242865733797E+04 0.20262E-03 -0.33174E-06 1491 0.771E-03 0.271E-01
DAV: 95 -0.242865738864E+04 -0.50670E-04 -0.27129E-05 1680 0.676E-03 0.263E-01
DAV: 96 -0.242865735176E+04 0.36883E-04 -0.41164E-06 1014 0.261E-03 0.263E-01
DAV: 97 -0.242865552636E+04 0.18254E-02 -0.13777E-04 2373 0.635E-02 0.282E-01
DAV: 98 -0.242865569933E+04 -0.17297E-03 -0.31540E-04 1941 0.165E-02 0.246E-01
DAV: 99 -0.242865636055E+04 -0.66122E-03 -0.14366E-05 1743 0.235E-02 0.241E-01
DAV: 100 -0.242865671096E+04 -0.35041E-03 -0.59584E-05 1977 0.141E-02 0.238E-01
DAV: 101 -0.242865759457E+04 -0.88361E-03 -0.30639E-05 2040 0.323E-02 0.228E-01
DAV: 102 -0.242865982880E+04 -0.22342E-02 -0.35627E-04 2274 0.763E-02 0.219E-01
DAV: 103 -0.242866034381E+04 -0.51500E-03 -0.68746E-04 1977 0.263E-02 0.234E-01
DAV: 104 -0.242866007261E+04 0.27120E-03 -0.51614E-05 1941 0.104E-02 0.237E-01
DAV: 105 -0.242866038801E+04 -0.31540E-03 -0.35402E-06 1455 0.952E-03 0.236E-01
DAV: 106 -0.242866063893E+04 -0.25092E-03 -0.61369E-06 1464 0.784E-03 0.238E-01
DAV: 107 -0.242866142182E+04 -0.78289E-03 -0.33387E-05 1941 0.238E-02 0.244E-01
DAV: 108 -0.242866147880E+04 -0.56974E-04 -0.60402E-05 1833 0.641E-03 0.249E-01
DAV: 109 -0.242866172971E+04 -0.25091E-03 -0.16879E-06 1437 0.764E-03 0.250E-01
DAV: 110 -0.242866179651E+04 -0.66796E-04 -0.76017E-06 1149 0.357E-03 0.253E-01
DAV: 111 -0.242866182536E+04 -0.28855E-04 -0.30974E-06 996 0.236E-03 0.254E-01
DAV: 112 -0.242866204881E+04 -0.22345E-03 -0.23491E-05 1761 0.894E-03 0.246E-01
DAV: 113 -0.242866201788E+04 0.30930E-04 -0.35193E-05 1815 0.704E-03 0.239E-01
DAV: 114 -0.242866167634E+04 0.34155E-03 -0.33622E-06 1419 0.101E-02 0.236E-01
DAV: 115 -0.242866065832E+04 0.10180E-02 -0.72055E-05 2103 0.311E-02 0.226E-01
DAV: 116 -0.242865951247E+04 0.11459E-02 -0.20948E-04 2247 0.388E-02 0.213E-01
DAV: 117 -0.242865949941E+04 0.13063E-04 -0.20541E-04 1905 0.142E-02 0.207E-01
DAV: 118 -0.242865933347E+04 0.16594E-03 -0.41023E-06 1419 0.567E-03 0.207E-01
DAV: 119 -0.242865930417E+04 0.29299E-04 -0.41351E-06 1086 0.218E-03 0.206E-01
DAV: 120 -0.242865938036E+04 -0.76188E-04 -0.40740E-07 978 0.262E-03 0.207E-01
DAV: 121 -0.242865968864E+04 -0.30828E-03 -0.33542E-06 1374 0.103E-02 0.209E-01
DAV: 122 -0.242865923776E+04 0.45089E-03 -0.11863E-05 1581 0.137E-02 0.210E-01
DAV: 123 -0.242865825550E+04 0.98225E-03 -0.57155E-05 2085 0.319E-02 0.206E-01
DAV: 124 -0.242865776623E+04 0.48927E-03 -0.13189E-04 1950 0.194E-02 0.200E-01
DAV: 125 -0.242865783023E+04 -0.63995E-04 -0.49037E-05 1788 0.691E-03 0.196E-01
DAV: 126 -0.242865786440E+04 -0.34173E-04 -0.75456E-07 978 0.160E-03 0.197E-01
DAV: 127 -0.242860942549E+04 0.48439E-01 -0.43502E-02 2940 0.876E-01 0.927E-01
DAV: 128 -0.242861516812E+04 -0.57426E-02 -0.53319E-02 1968 0.180E-01 0.726E-01
DAV: 129 -0.242862734593E+04 -0.12178E-01 -0.62449E-02 2823 0.211E-01 0.583E-01
DAV: 130 -0.242862064199E+04 0.67039E-02 -0.84774E-03 2040 0.973E-02 0.609E-01
DAV: 131 -0.242861981057E+04 0.83142E-03 -0.59234E-04 2148 0.241E-02 0.615E-01
DAV: 132 -0.242862106091E+04 -0.12503E-02 -0.15529E-03 2157 0.315E-02 0.617E-01
DAV: 133 -0.242861633242E+04 0.47285E-02 -0.59227E-03 2454 0.739E-02 0.646E-01
DAV: 134 -0.242862629860E+04 -0.99662E-02 -0.22930E-02 2661 0.136E-01 0.610E-01
DAV: 135 -0.242861831281E+04 0.79858E-02 -0.82366E-03 2598 0.981E-02 0.633E-01
DAV: 136 -0.242861840917E+04 -0.96353E-04 -0.18071E-04 1986 0.109E-02 0.630E-01
DAV: 137 -0.242862994452E+04 -0.11535E-01 -0.17891E-02 2661 0.135E-01 0.588E-01
DAV: 138 -0.242863185065E+04 -0.19061E-02 -0.15035E-03 1977 0.327E-02 0.588E-01
DAV: 139 -0.242862492340E+04 0.69273E-02 -0.34487E-03 2616 0.801E-02 0.628E-01
DAV: 140 -0.242862474703E+04 0.17637E-03 -0.50583E-04 1905 0.178E-02 0.622E-01
DAV: 141 -0.242862464777E+04 0.99252E-04 -0.82450E-06 1455 0.296E-03 0.621E-01
DAV: 142 -0.242862303643E+04 0.16113E-02 -0.16339E-03 2103 0.331E-02 0.600E-01
DAV: 143 -0.242862050948E+04 0.25269E-02 -0.22122E-03 2265 0.414E-02 0.612E-01
DAV: 144 -0.242862606519E+04 -0.55557E-02 -0.84826E-03 2400 0.791E-02 0.596E-01
DAV: 145 -0.242862605830E+04 0.68873E-05 -0.19706E-04 1896 0.959E-03 0.600E-01
DAV: 146 -0.242862551245E+04 0.54585E-03 -0.32815E-05 1374 0.712E-03 0.602E-01
DAV: 147 -0.242863087131E+04 -0.53589E-02 -0.37831E-03 2553 0.666E-02 0.587E-01
DAV: 148 -0.242863229363E+04 -0.14223E-02 -0.69994E-04 2004 0.256E-02 0.589E-01
DAV: 149 -0.242863520331E+04 -0.29097E-02 -0.51364E-04 2301 0.364E-02 0.555E-01
DAV: 150 -0.242862845863E+04 0.67447E-02 -0.37079E-03 2202 0.750E-02 0.622E-01
DAV: 151 -0.242862930073E+04 -0.84210E-03 -0.29274E-04 1950 0.201E-02 0.620E-01
DAV: 152 -0.242863539434E+04 -0.60936E-02 -0.29705E-03 2328 0.681E-02 0.550E-01
DAV: 153 -0.242863582697E+04 -0.43263E-03 -0.26935E-04 1923 0.148E-02 0.547E-01
DAV: 154 -0.242863834596E+04 -0.25190E-02 -0.33730E-04 2157 0.314E-02 0.509E-01
DAV: 155 -0.242864143760E+04 -0.30916E-02 -0.56869E-04 2346 0.422E-02 0.450E-01
DAV: 156 -0.242864847917E+04 -0.70416E-02 -0.26635E-03 2715 0.128E-01 0.261E-01
DAV: 157 -0.242865165455E+04 -0.31754E-02 -0.22495E-03 2067 0.813E-02 0.213E-01
DAV: 158 -0.242865231917E+04 -0.66463E-03 -0.91980E-04 2004 0.330E-02 0.204E-01
DAV: 159 -0.242865290509E+04 -0.58592E-03 -0.46828E-05 1941 0.154E-02 0.197E-01
DAV: 160 -0.242865432933E+04 -0.14242E-02 -0.12245E-04 2310 0.452E-02 0.182E-01
DAV: 161 -0.242865555915E+04 -0.12298E-02 -0.35984E-04 2283 0.471E-02 0.178E-01
DAV: 162 -0.242866176956E+04 -0.62104E-02 -0.15540E-03 2724 0.218E-01 0.203E-01
DAV: 163 -0.242866494854E+04 -0.31790E-02 -0.68867E-03 2040 0.106E-01 0.246E-01
DAV: 164 -0.242866572254E+04 -0.77400E-03 -0.16526E-03 2022 0.448E-02 0.267E-01
DAV: 165 -0.242866830918E+04 -0.25866E-02 -0.36916E-04 2778 0.636E-02 0.300E-01
DAV: 166 -0.242866855409E+04 -0.24491E-03 -0.43835E-04 1914 0.184E-02 0.315E-01
DAV: 167 -0.242866911472E+04 -0.56062E-03 -0.15630E-05 1599 0.120E-02 0.313E-01
DAV: 168 -0.242866815198E+04 0.96274E-03 -0.99202E-06 1563 0.207E-02 0.306E-01
DAV: 169 -0.242866721702E+04 0.93497E-03 -0.84941E-05 2085 0.223E-02 0.295E-01
DAV: 170 -0.242866704573E+04 0.17129E-03 -0.75543E-05 1905 0.897E-03 0.288E-01
DAV: 171 -0.242866599880E+04 0.10469E-02 -0.19248E-05 1716 0.240E-02 0.281E-01
DAV: 172 -0.242867100914E+04 -0.50103E-02 -0.44377E-04 2625 0.111E-01 0.329E-01
DAV: 173 -0.242867139212E+04 -0.38298E-03 -0.83062E-04 1950 0.216E-02 0.350E-01
DAV: 174 -0.242867156453E+04 -0.17241E-03 -0.18289E-05 1680 0.605E-03 0.353E-01
DAV: 175 -0.242867157729E+04 -0.12762E-04 -0.56150E-06 1158 0.255E-03 0.354E-01
DAV: 176 -0.242867143464E+04 0.14265E-03 -0.79510E-07 1032 0.308E-03 0.352E-01
DAV: 177 -0.242867100845E+04 0.42620E-03 -0.22975E-05 1554 0.104E-02 0.343E-01
DAV: 178 -0.242867102241E+04 -0.13960E-04 -0.15105E-05 1104 0.402E-03 0.341E-01
DAV: 179 -0.242867065341E+04 0.36900E-03 -0.24391E-06 1392 0.765E-03 0.338E-01
DAV: 180 -0.242867062090E+04 0.32503E-04 -0.87217E-06 1068 0.261E-03 0.335E-01
DAV: 181 -0.242867074519E+04 -0.12429E-03 -0.78390E-07 897 0.268E-03 0.337E-01
DAV: 182 -0.242866901560E+04 0.17296E-02 -0.88521E-05 2121 0.347E-02 0.337E-01
DAV: 183 -0.242867167173E+04 -0.26561E-02 -0.83781E-05 2139 0.537E-02 0.359E-01
DAV: 184 -0.242867202934E+04 -0.35761E-03 -0.15609E-04 1959 0.120E-02 0.367E-01
DAV: 185 -0.242867072640E+04 0.13029E-02 -0.40666E-05 1887 0.258E-02 0.354E-01
DAV: 186 -0.242867045795E+04 0.26845E-03 -0.73163E-05 1896 0.898E-03 0.347E-01
DAV: 187 -0.242866727387E+04 0.31841E-02 -0.24477E-04 2526 0.676E-02 0.317E-01
DAV: 188 -0.242866673639E+04 0.53748E-03 -0.42203E-04 1977 0.207E-02 0.305E-01
DAV: 189 -0.242866604474E+04 0.69164E-03 -0.21028E-05 1725 0.183E-02 0.298E-01
DAV: 190 -0.242866558560E+04 0.45914E-03 -0.91826E-05 1977 0.150E-02 0.287E-01
DAV: 191 -0.242866528702E+04 0.29858E-03 -0.91351E-06 1455 0.870E-03 0.284E-01
DAV: 192 -0.242865747207E+04 0.78149E-02 -0.20273E-03 2904 0.220E-01 0.227E-01
DAV: 193 -0.242865551571E+04 0.19564E-02 -0.51431E-03 2031 0.966E-02 0.199E-01
DAV: 194 -0.242865436664E+04 0.11491E-02 -0.15802E-03 2319 0.614E-02 0.188E-01
DAV: 195 -0.242865447396E+04 -0.10732E-03 -0.22726E-04 1914 0.142E-02 0.185E-01
DAV: 196 -0.242865401666E+04 0.45730E-03 -0.25507E-06 1518 0.160E-02 0.191E-01
DAV: 197 -0.242863257972E+04 0.21437E-01 -0.84741E-03 3084 0.391E-01 0.582E-01
DAV: 198 -0.242864798380E+04 -0.15404E-01 -0.22888E-02 2625 0.229E-01 0.286E-01
DAV: 199 -0.242864308244E+04 0.49014E-02 -0.12979E-03 2103 0.104E-01 0.420E-01
DAV: 200 -0.242864603955E+04 -0.29571E-02 -0.84695E-04 2040 0.542E-02
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
2 F= -.24286460E+04 E0= -.24286721E+04 d E =0.149206E+00
trial-energy change: 0.149206 1 .order 0.149854 -0.248534 0.548242
step: 0.3119(harm= 0.3119) dis= 0.00580 next Energy= -2428.834008 (dE=-0.388E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881821676E+04 -0.17513E+00 -0.12225E+01 1722 0.424E+00 0.149E+00
DAV: 2 -0.242885030373E+04 -0.32087E-01 -0.48545E-01 2076 0.785E-01 0.708E-01
DAV: 3 -0.242884099887E+04 0.93049E-02 -0.39597E-02 2094 0.257E-01 0.438E-01
DAV: 4 -0.242883743992E+04 0.35589E-02 -0.21075E-02 2094 0.190E-01 0.244E-01
DAV: 5 -0.242883584009E+04 0.15998E-02 -0.82910E-03 2058 0.128E-01 0.102E-01
DAV: 6 -0.242883548735E+04 0.35274E-03 -0.27643E-03 2049 0.934E-02 0.840E-02
DAV: 7 -0.242883532723E+04 0.16012E-03 -0.67166E-04 2067 0.442E-02 0.641E-02
DAV: 8 -0.242883514840E+04 0.17882E-03 -0.92899E-05 2067 0.306E-02 0.354E-02
DAV: 9 -0.242883499479E+04 0.15361E-03 -0.16851E-04 2319 0.506E-02 0.191E-02
DAV: 10 -0.242883499960E+04 -0.48077E-05 -0.33953E-04 2022 0.279E-02 0.217E-02
DAV: 11 -0.242883500123E+04 -0.16260E-05 -0.80621E-05 2013 0.111E-02
3 F= -.24288350E+04 E0= -.24288439E+04 d E =-.397555E-01
curvature: -0.16 expect dE=-0.524E-02 dE for cont linesearch -0.182E-04
trial: gam= 0.11344 g(F)= 0.336E-01 g(S)= 0.000E+00 ort = 0.538E-02 (trialstep = 0.862E+00)
search vector abs. value= 0.380E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883676124E+04 -0.17616E-02 -0.33068E+00 1704 0.219E+00 0.647E-01
DAV: 2 -0.242884353418E+04 -0.67729E-02 -0.10136E-01 2067 0.353E-01 0.312E-01
DAV: 3 -0.242884199269E+04 0.15415E-02 -0.88020E-03 2130 0.104E-01 0.190E-01
DAV: 4 -0.242884153411E+04 0.45857E-03 -0.38168E-03 2058 0.638E-02 0.109E-01
DAV: 5 -0.242884133045E+04 0.20367E-03 -0.11391E-03 2076 0.433E-02 0.377E-02
DAV: 6 -0.242884132282E+04 0.76313E-05 -0.29958E-04 2085 0.278E-02 0.264E-02
DAV: 7 -0.242884131784E+04 0.49734E-05 -0.92195E-05 2022 0.134E-02
4 F= -.24288413E+04 E0= -.24288507E+04 d E =-.631662E-02
trial-energy change: -0.006317 1 .order -0.006399 -0.029483 0.016685
step: 0.5486(harm= 0.5507) dis= 0.00396 next Energy= -2428.844357 (dE=-0.936E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884376272E+04 -0.24399E-02 -0.43793E-01 1704 0.797E-01 0.230E-01
DAV: 2 -0.242884463676E+04 -0.87404E-03 -0.12938E-02 2049 0.127E-01 0.111E-01
DAV: 3 -0.242884445634E+04 0.18042E-03 -0.11009E-03 2121 0.358E-02 0.694E-02
DAV: 4 -0.242884439622E+04 0.60119E-04 -0.48472E-04 2067 0.228E-02 0.401E-02
DAV: 5 -0.242884437352E+04 0.22699E-04 -0.15778E-04 2031 0.146E-02 0.135E-02
DAV: 6 -0.242884437400E+04 -0.48176E-06 -0.34070E-05 1671 0.874E-03
5 F= -.24288444E+04 E0= -.24288536E+04 d E =-.937277E-02
curvature: -0.31 expect dE=-0.690E-02 dE for cont linesearch -0.365E-09
trial: gam= 0.69156 g(F)= 0.225E-01 g(S)= 0.000E+00 ort =-0.673E-05 (trialstep = 0.746E+00)
search vector abs. value= 0.407E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885067552E+04 -0.63020E-02 -0.23366E+00 1704 0.186E+00 0.427E-01
DAV: 2 -0.242885463180E+04 -0.39563E-02 -0.61213E-02 2058 0.271E-01 0.229E-01
DAV: 3 -0.242885385823E+04 0.77357E-03 -0.61821E-03 2112 0.739E-02 0.136E-01
DAV: 4 -0.242885359487E+04 0.26336E-03 -0.14471E-03 2040 0.415E-02 0.798E-02
DAV: 5 -0.242885346008E+04 0.13479E-03 -0.64477E-04 2067 0.379E-02 0.261E-02
DAV: 6 -0.242885345288E+04 0.72074E-05 -0.21356E-04 2067 0.225E-02 0.203E-02
DAV: 7 -0.242885344155E+04 0.11326E-04 -0.64339E-05 1986 0.126E-02 0.135E-02
DAV: 8 -0.242885342999E+04 0.11561E-04 -0.45724E-06 1410 0.852E-03 0.871E-03
DAV: 9 -0.242885341450E+04 0.15487E-04 -0.82406E-06 1482 0.136E-02 0.472E-03
DAV: 10 -0.242885340652E+04 0.79847E-05 -0.28853E-05 1752 0.127E-02
6 F= -.24288534E+04 E0= -.24288638E+04 d E =-.903252E-02
trial-energy change: -0.009033 1 .order -0.009025 -0.016821 -0.001229
step: 0.8053(harm= 0.8053) dis= 0.00571 next Energy= -2428.853448 (dE=-0.907E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885343381E+04 -0.19311E-04 -0.14511E-02 1752 0.147E-01 0.324E-02
DAV: 2 -0.242885345795E+04 -0.24135E-04 -0.40335E-04 2058 0.222E-02 0.202E-02
DAV: 3 -0.242885345117E+04 0.67807E-05 -0.50128E-05 1509 0.617E-03
7 F= -.24288535E+04 E0= -.24288641E+04 d E =-.907717E-02
curvature: -0.73 expect dE=-0.150E-01 dE for cont linesearch -0.487E-06
trial: gam= 0.88056 g(F)= 0.207E-01 g(S)= 0.000E+00 ort = 0.165E-03 (trialstep = 0.588E+00)
search vector abs. value= 0.525E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885717435E+04 -0.37164E-02 -0.16806E+00 1704 0.156E+00 0.328E-01
DAV: 2 -0.242886020751E+04 -0.30332E-02 -0.39463E-02 2049 0.221E-01 0.170E-01
DAV: 3 -0.242885981568E+04 0.39183E-03 -0.10892E-03 2094 0.463E-02 0.106E-01
DAV: 4 -0.242885967622E+04 0.13946E-03 -0.11231E-03 2058 0.434E-02 0.559E-02
DAV: 5 -0.242885964766E+04 0.28564E-04 -0.55019E-04 2157 0.236E-02 0.327E-02
DAV: 6 -0.242885963636E+04 0.11297E-04 -0.98209E-05 2022 0.130E-02 0.201E-02
DAV: 7 -0.242885962790E+04 0.84653E-05 -0.34967E-05 1815 0.104E-02
8 F= -.24288596E+04 E0= -.24288710E+04 d E =-.617673E-02
trial-energy change: -0.006177 1 .order -0.006236 -0.012230 -0.000242
step: 0.5999(harm= 0.5995) dis= 0.00607 next Energy= -2428.859630 (dE=-0.618E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885962205E+04 0.14312E-04 -0.74151E-04 1851 0.336E-02 0.107E-02
DAV: 2 -0.242885961891E+04 0.31392E-05 -0.27058E-05 1680 0.773E-03
9 F= -.24288596E+04 E0= -.24288711E+04 d E =-.616774E-02
curvature: -0.76 expect dE=-0.827E-02 dE for cont linesearch -0.129E-08
trial: gam= 0.51835 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.948E-05 (trialstep = 0.590E+00)
search vector abs. value= 0.250E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886245104E+04 -0.28290E-02 -0.75845E-01 1704 0.104E+00 0.223E-01
DAV: 2 -0.242886395687E+04 -0.15058E-02 -0.19467E-02 2058 0.151E-01 0.130E-01
DAV: 3 -0.242886376383E+04 0.19304E-03 -0.16956E-03 2139 0.383E-02 0.856E-02
DAV: 4 -0.242886368857E+04 0.75267E-04 -0.65233E-04 2058 0.239E-02 0.485E-02
DAV: 5 -0.242886366564E+04 0.22925E-04 -0.20526E-04 2031 0.170E-02 0.149E-02
DAV: 6 -0.242886366747E+04 -0.18305E-05 -0.43692E-05 1797 0.918E-03
10 F= -.24288637E+04 E0= -.24288750E+04 d E =-.404856E-02
trial-energy change: -0.004049 1 .order -0.004046 -0.006452 -0.001639
step: 0.7910(harm= 0.7910) dis= 0.00609 next Energy= -2428.863943 (dE=-0.432E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886379514E+04 -0.12950E-03 -0.88019E-02 1716 0.353E-01 0.781E-02
DAV: 2 -0.242886397775E+04 -0.18261E-03 -0.23042E-03 2058 0.519E-02 0.436E-02
DAV: 3 -0.242886395496E+04 0.22789E-04 -0.18001E-04 1986 0.132E-02 0.290E-02
DAV: 4 -0.242886394574E+04 0.92220E-05 -0.78846E-05 1707 0.884E-03
11 F= -.24288639E+04 E0= -.24288750E+04 d E =-.432683E-02
curvature: -0.91 expect dE=-0.108E-01 dE for cont linesearch -0.865E-08
trial: gam= 1.07904 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.155E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.411E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886634233E+04 -0.23874E-02 -0.56930E-01 1704 0.895E-01 0.200E-01
DAV: 2 -0.242886738511E+04 -0.10428E-02 -0.12759E-02 2049 0.122E-01 0.939E-02
DAV: 3 -0.242886726423E+04 0.12088E-03 -0.29221E-04 2085 0.250E-02 0.562E-02
DAV: 4 -0.242886722441E+04 0.39826E-04 -0.26276E-04 2040 0.237E-02 0.185E-02
DAV: 5 -0.242886722566E+04 -0.12558E-05 -0.79725E-05 1977 0.107E-02
12 F= -.24288672E+04 E0= -.24288785E+04 d E =-.327992E-02
trial-energy change: -0.003280 1 .order -0.003282 -0.004588 -0.001976
step: 0.6741(harm= 0.6741) dis= 0.00669 next Energy= -2428.867976 (dE=-0.403E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886745523E+04 -0.23082E-03 -0.32642E-01 1704 0.678E-01 0.155E-01
DAV: 2 -0.242886806418E+04 -0.60895E-03 -0.74390E-03 2049 0.934E-02 0.711E-02
DAV: 3 -0.242886799186E+04 0.72325E-04 -0.16837E-04 2076 0.199E-02 0.423E-02
DAV: 4 -0.242886796545E+04 0.26406E-04 -0.16216E-04 2040 0.199E-02 0.153E-02
DAV: 5 -0.242886796438E+04 0.10742E-05 -0.57401E-05 1878 0.974E-03
13 F= -.24288680E+04 E0= -.24288796E+04 d E =-.401863E-02
curvature: -1.16 expect dE=-0.106E-01 dE for cont linesearch -0.267E-08
trial: gam= 0.76623 g(F)= 0.916E-02 g(S)= 0.000E+00 ort = 0.974E-05 (trialstep = 0.442E+00)
search vector abs. value= 0.333E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886987331E+04 -0.19079E-02 -0.57312E-01 1704 0.895E-01 0.189E-01
DAV: 2 -0.242887092084E+04 -0.10475E-02 -0.13298E-02 2040 0.123E-01 0.986E-02
DAV: 3 -0.242887080731E+04 0.11353E-03 -0.64116E-04 2103 0.270E-02 0.644E-02
DAV: 4 -0.242887077064E+04 0.36671E-04 -0.49439E-04 2148 0.213E-02 0.438E-02
DAV: 5 -0.242887074168E+04 0.28960E-04 -0.22252E-04 2058 0.155E-02 0.137E-02
DAV: 6 -0.242887073715E+04 0.45242E-05 -0.35968E-05 1788 0.919E-03
14 F= -.24288707E+04 E0= -.24288831E+04 d E =-.277278E-02
trial-energy change: -0.002773 1 .order -0.002804 -0.004052 -0.001556
step: 0.7174(harm= 0.7174) dis= 0.00723 next Energy= -2428.871254 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887085617E+04 -0.11449E-03 -0.22311E-01 1704 0.559E-01 0.119E-01
DAV: 2 -0.242887126476E+04 -0.40859E-03 -0.52098E-03 2040 0.775E-02 0.615E-02
DAV: 3 -0.242887121305E+04 0.51710E-04 -0.27453E-04 2103 0.182E-02 0.416E-02
DAV: 4 -0.242887118595E+04 0.27098E-04 -0.21682E-04 2184 0.153E-02 0.292E-02
DAV: 5 -0.242887114510E+04 0.40855E-04 -0.89733E-05 1941 0.153E-02 0.152E-02
DAV: 6 -0.242887113105E+04 0.14045E-04 -0.43320E-05 1968 0.932E-03 0.162E-02
DAV: 7 -0.242887113354E+04 -0.24863E-05 -0.68950E-06 1104 0.269E-03
15 F= -.24288711E+04 E0= -.24288849E+04 d E =-.316916E-02
curvature: -1.30 expect dE=-0.104E-01 dE for cont linesearch -0.140E-06
trial: gam= 0.86409 g(F)= 0.796E-02 g(S)= 0.000E+00 ort =-0.598E-04 (trialstep = 0.497E+00)
search vector abs. value= 0.327E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887268440E+04 -0.15533E-02 -0.62782E-01 1704 0.945E-01 0.211E-01
DAV: 2 -0.242887386609E+04 -0.11817E-02 -0.15691E-02 2040 0.133E-01 0.114E-01
DAV: 3 -0.242887374550E+04 0.12059E-03 -0.14584E-03 2130 0.315E-02 0.779E-02
DAV: 4 -0.242887368196E+04 0.63544E-04 -0.69484E-04 2103 0.217E-02 0.483E-02
DAV: 5 -0.242887365257E+04 0.29388E-04 -0.25085E-04 2040 0.184E-02 0.151E-02
DAV: 6 -0.242887364672E+04 0.58538E-05 -0.46056E-05 1950 0.101E-02
16 F= -.24288736E+04 E0= -.24288879E+04 d E =-.251318E-02
trial-energy change: -0.002513 1 .order -0.002555 -0.003928 -0.001181
step: 0.7441(harm= 0.7107) dis= 0.00707 next Energy= -2428.873935 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887362289E+04 0.29683E-04 -0.15531E-01 1704 0.470E-01 0.108E-01
DAV: 2 -0.242887392259E+04 -0.29970E-03 -0.39561E-03 2049 0.665E-02 0.572E-02
DAV: 3 -0.242887389025E+04 0.32336E-04 -0.40786E-04 2085 0.164E-02 0.410E-02
DAV: 4 -0.242887386708E+04 0.23175E-04 -0.19183E-04 1707 0.118E-02 0.249E-02
DAV: 5 -0.242887383851E+04 0.28566E-04 -0.62428E-05 1986 0.138E-02 0.146E-02
DAV: 6 -0.242887383662E+04 0.18869E-05 -0.29892E-05 1716 0.600E-03
17 F= -.24288738E+04 E0= -.24288892E+04 d E =-.270308E-02
curvature: -1.44 expect dE=-0.104E-01 dE for cont linesearch -0.538E-05
trial: gam= 0.90354 g(F)= 0.727E-02 g(S)= 0.000E+00 ort =-0.350E-03 (trialstep = 0.536E+00)
search vector abs. value= 0.334E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887499756E+04 -0.11591E-02 -0.74139E-01 1704 0.102E+00 0.211E-01
DAV: 2 -0.242887636328E+04 -0.13657E-02 -0.17472E-02 2040 0.142E-01 0.116E-01
DAV: 3 -0.242887615586E+04 0.20742E-03 -0.96433E-04 2103 0.347E-02 0.878E-02
DAV: 4 -0.242887593575E+04 0.22011E-03 -0.85238E-04 2382 0.325E-02 0.720E-02
DAV: 5 -0.242887552959E+04 0.40616E-03 -0.24505E-04 2166 0.338E-02 0.810E-02
DAV: 6 -0.242887609664E+04 -0.56704E-03 -0.40935E-04 2535 0.583E-02 0.382E-02
DAV: 7 -0.242887623661E+04 -0.13997E-03 -0.56828E-04 2031 0.324E-02 0.311E-02
DAV: 8 -0.242887629197E+04 -0.55356E-04 -0.14983E-04 2265 0.208E-02 0.221E-02
DAV: 9 -0.242887631490E+04 -0.22933E-04 -0.24593E-05 1662 0.132E-02 0.149E-02
DAV: 10 -0.242887632267E+04 -0.77676E-05 -0.17544E-05 1644 0.121E-02
18 F= -.24288763E+04 E0= -.24288904E+04 d E =-.248604E-02
trial-energy change: -0.002486 1 .order -0.002433 -0.003727 -0.001139
step: 0.7378(harm= 0.7719) dis= 0.00633 next Energy= -2428.876540 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887639203E+04 -0.77134E-04 -0.10502E-01 1704 0.385E-01 0.788E-02
DAV: 2 -0.242887659673E+04 -0.20470E-03 -0.24890E-03 2022 0.533E-02 0.432E-02
DAV: 3 -0.242887657879E+04 0.17940E-04 -0.10862E-04 1932 0.109E-02 0.290E-02
DAV: 4 -0.242887657307E+04 0.57226E-05 -0.11172E-04 1563 0.980E-03 0.210E-02
DAV: 5 -0.242887656455E+04 0.85193E-05 -0.55960E-05 1653 0.838E-03
19 F= -.24288766E+04 E0= -.24288909E+04 d E =-.272793E-02
curvature: -1.81 expect dE=-0.119E-01 dE for cont linesearch -0.415E-05
trial: gam= 0.77389 g(F)= 0.655E-02 g(S)= 0.000E+00 ort = 0.276E-03 (trialstep = 0.576E+00)
search vector abs. value= 0.270E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887754717E+04 -0.97411E-03 -0.71126E-01 1704 0.100E+00 0.220E-01
DAV: 2 -0.242887873275E+04 -0.11856E-02 -0.18186E-02 2040 0.147E-01 0.129E-01
DAV: 3 -0.242887825022E+04 0.48252E-03 -0.18666E-03 2193 0.498E-02 0.116E-01
DAV: 4 -0.242887778534E+04 0.46489E-03 -0.81201E-04 2157 0.363E-02 0.105E-01
DAV: 5 -0.242887797011E+04 -0.18478E-03 -0.15717E-04 1995 0.147E-02 0.993E-02
DAV: 6 -0.242887826190E+04 -0.29179E-03 -0.24712E-04 2283 0.300E-02 0.808E-02
DAV: 7 -0.242887883824E+04 -0.57633E-03 -0.12646E-03 2526 0.769E-02 0.668E-02
DAV: 8 -0.242887907571E+04 -0.23747E-03 -0.87936E-04 2040 0.457E-02 0.772E-02
DAV: 9 -0.242887912138E+04 -0.45672E-04 -0.16035E-04 2040 0.173E-02 0.790E-02
DAV: 10 -0.242887913542E+04 -0.14042E-04 -0.14656E-05 1572 0.102E-02 0.708E-02
DAV: 11 -0.242887916355E+04 -0.28126E-04 -0.30768E-05 2013 0.257E-02 0.475E-02
DAV: 12 -0.242887919924E+04 -0.35698E-04 -0.10252E-04 2130 0.250E-02 0.323E-02
DAV: 13 -0.242887923533E+04 -0.36091E-04 -0.99945E-05 2049 0.192E-02 0.325E-02
DAV: 14 -0.242887924853E+04 -0.13198E-04 -0.43557E-05 1833 0.809E-03 0.381E-02
DAV: 15 -0.242887925318E+04 -0.46501E-05 -0.17615E-06 1077 0.292E-03
20 F= -.24288793E+04 E0= -.24288904E+04 d E =-.268863E-02
trial-energy change: -0.002689 1 .order -0.002528 -0.003897 -0.001159
step: 0.7443(harm= 0.8206) dis= 0.00536 next Energy= -2428.879426 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887941365E+04 -0.16511E-03 -0.60214E-02 1716 0.292E-01 0.676E-02
DAV: 2 -0.242887948266E+04 -0.69015E-04 -0.16076E-03 2040 0.456E-02 0.433E-02
DAV: 3 -0.242887943691E+04 0.45756E-04 -0.22624E-04 2031 0.181E-02 0.315E-02
DAV: 4 -0.242887939881E+04 0.38095E-04 -0.95483E-05 2022 0.152E-02 0.217E-02
DAV: 5 -0.242887933987E+04 0.58938E-04 -0.43538E-05 1779 0.185E-02 0.164E-02
DAV: 6 -0.242887929921E+04 0.40667E-04 -0.75147E-05 2094 0.166E-02 0.156E-02
DAV: 7 -0.242887930692E+04 -0.77143E-05 -0.37572E-05 1680 0.620E-03
21 F= -.24288793E+04 E0= -.24288916E+04 d E =-.274237E-02
curvature: -1.48 expect dE=-0.973E-02 dE for cont linesearch -0.195E-06
trial: gam= 1.05761 g(F)= 0.659E-02 g(S)= 0.000E+00 ort = 0.596E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.369E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888026376E+04 -0.96455E-03 -0.61248E-01 1704 0.926E-01 0.192E-01
DAV: 2 -0.242888123946E+04 -0.97570E-03 -0.14619E-02 2031 0.131E-01 0.110E-01
DAV: 3 -0.242888096354E+04 0.27592E-03 -0.13585E-03 2130 0.402E-02 0.858E-02
DAV: 4 -0.242888068082E+04 0.28272E-03 -0.67640E-04 2229 0.335E-02 0.671E-02
DAV: 5 -0.242888022412E+04 0.45671E-03 -0.18506E-04 2265 0.370E-02 0.758E-02
DAV: 6 -0.242888087418E+04 -0.65007E-03 -0.30987E-04 2580 0.596E-02 0.456E-02
DAV: 7 -0.242888124270E+04 -0.36852E-03 -0.95713E-04 2364 0.575E-02 0.428E-02
DAV: 8 -0.242888150233E+04 -0.25963E-03 -0.52016E-04 2103 0.443E-02 0.489E-02
DAV: 9 -0.242888171132E+04 -0.20899E-03 -0.12951E-04 2346 0.371E-02 0.491E-02
DAV: 10 -0.242888196209E+04 -0.25078E-03 -0.15661E-04 2175 0.417E-02 0.546E-02
DAV: 11 -0.242888177744E+04 0.18466E-03 -0.23024E-04 2085 0.318E-02 0.626E-02
DAV: 12 -0.242888162498E+04 0.15246E-03 -0.11152E-04 2139 0.245E-02 0.589E-02
DAV: 13 -0.242888163080E+04 -0.58195E-05 -0.69886E-05 1851 0.733E-03
22 F= -.24288816E+04 E0= -.24288930E+04 d E =-.232388E-02
trial-energy change: -0.002324 1 .order -0.002033 -0.002968 -0.001099
step: 0.5661(harm= 0.7083) dis= 0.00473 next Energy= -2428.881784 (dE=-0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888162791E+04 -0.29288E-05 -0.44514E-02 1704 0.251E-01 0.865E-02
DAV: 2 -0.242888147863E+04 0.14928E-03 -0.19504E-03 2040 0.593E-02 0.548E-02
DAV: 3 -0.242888133022E+04 0.14842E-03 -0.69804E-04 2058 0.318E-02 0.504E-02
DAV: 4 -0.242888117901E+04 0.15121E-03 -0.13334E-04 2094 0.199E-02 0.459E-02
DAV: 5 -0.242888137186E+04 -0.19285E-03 -0.56487E-05 2076 0.217E-02 0.444E-02
DAV: 6 -0.242888179255E+04 -0.42070E-03 -0.45682E-04 2589 0.714E-02 0.417E-02
DAV: 7 -0.242888218670E+04 -0.39414E-03 -0.11076E-03 2229 0.620E-02 0.548E-02
DAV: 8 -0.242888215357E+04 0.33127E-04 -0.48557E-04 1959 0.231E-02 0.649E-02
DAV: 9 -0.242888208540E+04 0.68169E-04 -0.85868E-05 1977 0.166E-02 0.528E-02
DAV: 10 -0.242888188152E+04 0.20388E-03 -0.45650E-04 2661 0.523E-02 0.736E-02
DAV: 11 -0.242888192837E+04 -0.46853E-04 -0.29989E-04 1914 0.174E-02 0.873E-02
DAV: 12 -0.242888194853E+04 -0.20159E-04 -0.58000E-06 1158 0.266E-03 0.922E-02
DAV: 13 -0.242888192526E+04 0.23270E-04 -0.10505E-05 1050 0.450E-03 0.815E-02
DAV: 14 -0.242888199051E+04 -0.65250E-04 -0.42548E-04 2175 0.360E-02 0.521E-02
DAV: 15 -0.242888206758E+04 -0.77070E-04 -0.54889E-04 1869 0.245E-02 0.112E-01
DAV: 16 -0.242888184948E+04 0.21810E-03 -0.15049E-04 2346 0.284E-02 0.727E-02
DAV: 17 -0.242888132992E+04 0.51956E-03 -0.17212E-03 2787 0.108E-01 0.980E-02
DAV: 18 -0.242888165048E+04 -0.32056E-03 -0.82578E-04 2256 0.628E-02 0.704E-02
DAV: 19 -0.242888197303E+04 -0.32255E-03 -0.12653E-03 2796 0.722E-02 0.478E-02
DAV: 20 -0.242888216504E+04 -0.19201E-03 -0.49034E-04 2058 0.307E-02 0.566E-02
DAV: 21 -0.242888350354E+04 -0.13385E-02 -0.14407E-03 3012 0.136E-01 0.158E-01
DAV: 22 -0.242888340808E+04 0.95454E-04 -0.13898E-03 1932 0.341E-02 0.183E-01
DAV: 23 -0.242888339378E+04 0.14308E-04 -0.60542E-05 2004 0.805E-03 0.175E-01
DAV: 24 -0.242888323572E+04 0.15806E-03 -0.20298E-05 1590 0.105E-02 0.159E-01
DAV: 25 -0.242888265891E+04 0.57681E-03 -0.49574E-04 2409 0.489E-02 0.918E-02
DAV: 26 -0.242888219163E+04 0.46728E-03 -0.15445E-03 2346 0.792E-02 0.738E-02
DAV: 27 -0.242888213551E+04 0.56117E-04 -0.84628E-04 2031 0.418E-02 0.124E-01
DAV: 28 -0.242888214271E+04 -0.71977E-05 -0.54836E-05 1788 0.974E-03
23 F= -.24288821E+04 E0= -.24288931E+04 d E =-.283579E-02
curvature: -1.39 expect dE=-0.601E-02 dE for cont linesearch -0.814E-04
ZBRENT: increasing intervall
opt : 0.8064 next Energy= -2428.882258 (dE=-0.295E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888188357E+04 0.25195E-03 -0.17775E-01 1704 0.499E-01 0.158E-01
DAV: 2 -0.242888189428E+04 -0.10715E-04 -0.44839E-03 2031 0.756E-02 0.836E-02
DAV: 3 -0.242888161523E+04 0.27905E-03 -0.69883E-04 2238 0.367E-02 0.661E-02
DAV: 4 -0.242888134815E+04 0.26709E-03 -0.57976E-04 2265 0.358E-02 0.518E-02
DAV: 5 -0.242888099309E+04 0.35506E-03 -0.16149E-04 2247 0.380E-02 0.548E-02
DAV: 6 -0.242888156786E+04 -0.57477E-03 -0.26161E-04 2454 0.594E-02 0.458E-02
DAV: 7 -0.242888191271E+04 -0.34486E-03 -0.82193E-04 2355 0.517E-02 0.442E-02
DAV: 8 -0.242888269233E+04 -0.77961E-03 -0.51011E-04 2427 0.980E-02 0.618E-02
DAV: 9 -0.242888284868E+04 -0.15635E-03 -0.14043E-03 1932 0.334E-02 0.940E-02
DAV: 10 -0.242888288746E+04 -0.38786E-04 -0.49139E-05 2049 0.889E-03 0.809E-02
DAV: 11 -0.242888321400E+04 -0.32654E-03 -0.68472E-04 1932 0.324E-02 0.151E-01
DAV: 12 -0.242888314668E+04 0.67321E-04 -0.64993E-05 1932 0.907E-03 0.140E-01
DAV: 13 -0.242888320095E+04 -0.54270E-04 -0.40664E-06 1383 0.559E-03 0.137E-01
DAV: 14 -0.242888317589E+04 0.25056E-04 -0.17338E-06 1005 0.233E-03 0.136E-01
DAV: 15 -0.242888323538E+04 -0.59493E-04 -0.10165E-06 1014 0.427E-03 0.139E-01
DAV: 16 -0.242888661406E+04 -0.33787E-02 -0.75531E-03 2076 0.131E-01 0.436E-01
DAV: 17 -0.242888632494E+04 0.28912E-03 -0.12155E-03 1878 0.387E-02 0.444E-01
DAV: 18 -0.242888619740E+04 0.12754E-03 -0.21861E-05 1671 0.644E-03 0.438E-01
DAV: 19 -0.242888653143E+04 -0.33403E-03 -0.13107E-05 1518 0.990E-03 0.452E-01
DAV: 20 -0.242888727379E+04 -0.74237E-03 -0.20130E-04 2013 0.216E-02 0.498E-01
DAV: 21 -0.242888763903E+04 -0.36523E-03 -0.98811E-05 2022 0.125E-02 0.527E-01
DAV: 22 -0.242888792902E+04 -0.28999E-03 -0.18094E-05 1320 0.740E-03 0.542E-01
DAV: 23 -0.242888842792E+04 -0.49891E-03 -0.86113E-05 1932 0.117E-02 0.576E-01
DAV: 24 -0.242889076207E+04 -0.23341E-02 -0.94723E-04 1968 0.409E-02 0.704E-01
DAV: 25 -0.242889015485E+04 0.60721E-03 -0.10630E-04 2175 0.260E-02 0.706E-01
DAV: 26 -0.242888699791E+04 0.31569E-02 -0.16521E-03 2697 0.915E-02 0.592E-01
DAV: 27 -0.242888659375E+04 0.40417E-03 -0.13184E-03 1959 0.388E-02 0.527E-01
DAV: 28 -0.242888519468E+04 0.13991E-02 -0.55861E-04 2229 0.421E-02 0.440E-01
DAV: 29 -0.242888451058E+04 0.68410E-03 -0.60486E-04 1986 0.358E-02 0.373E-01
DAV: 30 -0.242888400624E+04 0.50434E-03 -0.16232E-04 2112 0.235E-02 0.332E-01
DAV: 31 -0.242888334493E+04 0.66131E-03 -0.26899E-04 2265 0.408E-02 0.291E-01
DAV: 32 -0.242888318893E+04 0.15601E-03 -0.29132E-04 2013 0.226E-02 0.265E-01
DAV: 33 -0.242888304676E+04 0.14217E-03 -0.14169E-05 1662 0.167E-02 0.265E-01
DAV: 34 -0.242888314077E+04 -0.94008E-04 -0.21966E-05 1482 0.473E-03 0.270E-01
DAV: 35 -0.242888297398E+04 0.16679E-03 -0.25855E-05 1428 0.753E-03 0.254E-01
DAV: 36 -0.242888301366E+04 -0.39682E-04 -0.46114E-06 1005 0.356E-03 0.255E-01
DAV: 37 -0.242888314993E+04 -0.13627E-03 -0.33358E-05 1644 0.126E-02 0.262E-01
DAV: 38 -0.242888298989E+04 0.16004E-03 -0.86454E-06 1500 0.109E-02 0.260E-01
DAV: 39 -0.242888298476E+04 0.51235E-05 -0.10312E-05 1095 0.267E-03
24 F= -.24288830E+04 E0= -.24288941E+04 d E =-.367784E-02
curvature: -1.96 expect dE=-0.180E-01 dE for cont linesearch -0.956E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6919 next Energy= -2428.883062 (dE=-0.375E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888301236E+04 -0.22471E-04 -0.40338E-02 1704 0.237E-01 0.257E-01
DAV: 2 -0.242888161206E+04 0.14003E-02 -0.53476E-03 2202 0.106E-01 0.125E-01
DAV: 3 -0.242888135509E+04 0.25696E-03 -0.38877E-03 2040 0.691E-02 0.112E-01
DAV: 4 -0.242888104463E+04 0.31046E-03 -0.14946E-03 2265 0.366E-02 0.659E-02
DAV: 5 -0.242888070063E+04 0.34400E-03 -0.26396E-04 2013 0.292E-02 0.728E-02
DAV: 6 -0.242888135400E+04 -0.65337E-03 -0.18188E-04 2481 0.628E-02 0.561E-02
DAV: 7 -0.242888194023E+04 -0.58623E-03 -0.15655E-03 2436 0.877E-02 0.537E-02
DAV: 8 -0.242888253423E+04 -0.59399E-03 -0.14512E-03 2220 0.745E-02 0.811E-02
DAV: 9 -0.242888229398E+04 0.24025E-03 -0.76008E-04 2031 0.417E-02 0.982E-02
DAV: 10 -0.242888202686E+04 0.26712E-03 -0.46286E-04 2175 0.345E-02 0.629E-02
DAV: 11 -0.242888130157E+04 0.72529E-03 -0.51087E-04 2949 0.960E-02 0.807E-02
DAV: 12 -0.242888057274E+04 0.72883E-03 -0.18498E-03 2337 0.853E-02 0.106E-01
DAV: 13 -0.242888090452E+04 -0.33178E-03 -0.87343E-04 1959 0.340E-02 0.113E-01
DAV: 14 -0.242888095537E+04 -0.50847E-04 -0.46614E-05 1914 0.806E-03 0.109E-01
DAV: 15 -0.242888101006E+04 -0.54699E-04 -0.49330E-06 1320 0.643E-03 0.105E-01
DAV: 16 -0.242888165792E+04 -0.64785E-03 -0.44064E-04 2850 0.985E-02 0.524E-02
DAV: 17 -0.242888253349E+04 -0.87557E-03 -0.23386E-03 2571 0.134E-01 0.581E-02
DAV: 18 -0.242888275268E+04 -0.21919E-03 -0.22542E-03 1923 0.429E-02 0.926E-02
DAV: 19 -0.242888290772E+04 -0.15504E-03 -0.23012E-05 1743 0.157E-02 0.967E-02
DAV: 20 -0.242888278101E+04 0.12671E-03 -0.10321E-05 1554 0.121E-02 0.949E-02
DAV: 21 -0.242888272248E+04 0.58531E-04 -0.87809E-06 1464 0.638E-03 0.927E-02
DAV: 22 -0.242888268529E+04 0.37193E-04 -0.10774E-05 1302 0.518E-03 0.888E-02
DAV: 23 -0.242888256138E+04 0.12391E-03 -0.37033E-06 1491 0.132E-02 0.852E-02
DAV: 24 -0.242888262202E+04 -0.60644E-04 -0.37890E-06 1311 0.604E-03 0.869E-02
DAV: 25 -0.242888215643E+04 0.46559E-03 -0.12492E-04 2454 0.527E-02 0.865E-02
DAV: 26 -0.242888201708E+04 0.13934E-03 -0.30287E-04 1986 0.238E-02 0.789E-02
DAV: 27 -0.242888186387E+04 0.15322E-03 -0.11896E-04 2382 0.239E-02 0.680E-02
DAV: 28 -0.242888186015E+04 0.37119E-05 -0.67086E-05 1887 0.852E-03
25 F= -.24288819E+04 E0= -.24288937E+04 d E =-.255323E-02
curvature: -1.57 expect dE=-0.102E-01 dE for cont linesearch -0.399E-06
trial: gam= 0.93041 g(F)= 0.645E-02 g(S)= 0.000E+00 ort =-0.966E-04 (trialstep = 0.478E+00)
search vector abs. value= 0.382E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888287691E+04 -0.10130E-02 -0.74865E-01 1704 0.102E+00 0.209E-01
DAV: 2 -0.242888398709E+04 -0.11102E-02 -0.16840E-02 2013 0.144E-01 0.116E-01
DAV: 3 -0.242888368410E+04 0.30299E-03 -0.11831E-03 2049 0.454E-02 0.845E-02
DAV: 4 -0.242888333120E+04 0.35290E-03 -0.68183E-04 2499 0.398E-02 0.717E-02
DAV: 5 -0.242888285089E+04 0.48032E-03 -0.37180E-04 2121 0.395E-02 0.746E-02
DAV: 6 -0.242888333678E+04 -0.48589E-03 -0.27804E-04 2364 0.410E-02 0.583E-02
DAV: 7 -0.242888371172E+04 -0.37494E-03 -0.56129E-04 2373 0.503E-02 0.478E-02
DAV: 8 -0.242888421868E+04 -0.50696E-03 -0.58981E-04 2436 0.750E-02 0.517E-02
DAV: 9 -0.242888478036E+04 -0.56168E-03 -0.10779E-03 2319 0.727E-02 0.797E-02
DAV: 10 -0.242888466305E+04 0.11731E-03 -0.70907E-04 1995 0.320E-02 0.100E-01
DAV: 11 -0.242888440257E+04 0.26048E-03 -0.13174E-04 2265 0.310E-02 0.902E-02
DAV: 12 -0.242888421983E+04 0.18274E-03 -0.22691E-04 2292 0.281E-02 0.750E-02
DAV: 13 -0.242888372736E+04 0.49247E-03 -0.13077E-04 2463 0.639E-02 0.754E-02
DAV: 14 -0.242888308239E+04 0.64497E-03 -0.83001E-04 2418 0.725E-02 0.902E-02
DAV: 15 -0.242888287400E+04 0.20839E-03 -0.92777E-04 2040 0.380E-02 0.942E-02
DAV: 16 -0.242888297444E+04 -0.10044E-03 -0.63896E-05 2022 0.108E-02 0.898E-02
DAV: 17 -0.242888326261E+04 -0.28817E-03 -0.32383E-05 1905 0.272E-02 0.715E-02
DAV: 18 -0.242888408834E+04 -0.82573E-03 -0.55455E-04 2661 0.123E-01 0.396E-02
DAV: 19 -0.242888459935E+04 -0.51101E-03 -0.17081E-03 2040 0.628E-02 0.530E-02
DAV: 20 -0.242888472454E+04 -0.12519E-03 -0.55572E-04 2013 0.248E-02 0.561E-02
DAV: 21 -0.242888471254E+04 0.12002E-04 -0.78744E-06 1293 0.375E-03 0.561E-02
DAV: 22 -0.242888476000E+04 -0.47456E-04 -0.11199E-05 1446 0.522E-03 0.552E-02
DAV: 23 -0.242888473754E+04 0.22457E-04 -0.22295E-06 1086 0.247E-03 0.555E-02
DAV: 24 -0.242888476247E+04 -0.24931E-04 -0.31936E-07 1023 0.260E-03 0.556E-02
DAV: 25 -0.242888475620E+04 0.62697E-05 -0.31522E-07 978 0.834E-04
26 F= -.24288848E+04 E0= -.24288950E+04 d E =-.289604E-02
trial-energy change: -0.002896 1 .order -0.002235 -0.003042 -0.001428
step: 0.5838(harm= 0.9014) dis= 0.00449 next Energy= -2428.884921 (dE=-0.306E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888497985E+04 -0.21738E-03 -0.36638E-02 1704 0.226E-01 0.736E-02
DAV: 2 -0.242888473962E+04 0.24023E-03 -0.10583E-03 2139 0.496E-02 0.513E-02
DAV: 3 -0.242888456531E+04 0.17431E-03 -0.61627E-04 2094 0.339E-02 0.453E-02
DAV: 4 -0.242888436277E+04 0.20254E-03 -0.17796E-04 2211 0.314E-02 0.345E-02
DAV: 5 -0.242888402827E+04 0.33451E-03 -0.11777E-04 2319 0.444E-02 0.383E-02
DAV: 6 -0.242888438151E+04 -0.35324E-03 -0.16538E-04 2292 0.454E-02 0.346E-02
DAV: 7 -0.242888462363E+04 -0.24212E-03 -0.29682E-04 2265 0.401E-02 0.345E-02
DAV: 8 -0.242888566196E+04 -0.10383E-02 -0.10924E-03 2769 0.131E-01 0.699E-02
DAV: 9 -0.242888323216E+04 0.24298E-02 -0.30698E-03 2823 0.260E-01 0.804E-02
DAV: 10 -0.242888651337E+04 -0.32812E-02 -0.97747E-04 3030 0.334E-01 0.116E-01
DAV: 11 -0.242888701247E+04 -0.49911E-03 -0.44913E-03 1986 0.449E-02 0.165E-01
DAV: 12 -0.242888845382E+04 -0.14413E-02 -0.36665E-04 2517 0.733E-02 0.181E-01
DAV: 13 -0.242888615862E+04 0.22952E-02 -0.55318E-04 2634 0.123E-01 0.154E-01
DAV: 14 -0.242888437728E+04 0.17813E-02 -0.30255E-03 2418 0.156E-01 0.121E-01
DAV: 15 -0.242888444226E+04 -0.64982E-04 -0.30566E-03 1986 0.533E-02 0.761E-02
DAV: 16 -0.242888421622E+04 0.22604E-03 -0.77268E-05 2193 0.337E-02 0.757E-02
DAV: 17 -0.242888175672E+04 0.24595E-02 -0.13226E-03 2877 0.176E-01 0.188E-01
DAV: 18 -0.242888195903E+04 -0.20231E-03 -0.25443E-03 1941 0.380E-02 0.154E-01
DAV: 19 -0.242888196589E+04 -0.68580E-05 -0.36615E-05 1941 0.565E-03
27 F= -.24288820E+04 E0= -.24289019E+04 d E =-.105732E-03
curvature: -1.18 expect dE=-0.112E-01 dE for cont linesearch -0.178E-03
ZBRENT: increasing intervall
opt : 0.7953 next Energy= -2428.882348 (dE=-0.488E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888203669E+04 -0.77661E-04 -0.14647E-01 1716 0.453E-01 0.182E-01
DAV: 2 -0.242887910284E+04 0.29339E-02 -0.60310E-03 2328 0.123E-01 0.246E-01
DAV: 3 -0.242888161356E+04 -0.25107E-02 -0.19866E-03 2112 0.671E-02 0.211E-01
DAV: 4 -0.242888345902E+04 -0.18455E-02 -0.73002E-03 2742 0.123E-01 0.117E-01
DAV: 5 -0.242888431281E+04 -0.85379E-03 -0.30688E-03 2049 0.802E-02 0.117E-01
DAV: 6 -0.242888465590E+04 -0.34309E-03 -0.67782E-04 2058 0.419E-02 0.123E-01
DAV: 7 -0.242888472837E+04 -0.72470E-04 -0.14372E-04 2031 0.143E-02 0.129E-01
DAV: 8 -0.242888470654E+04 0.21835E-04 -0.14727E-05 1464 0.579E-03 0.137E-01
DAV: 9 -0.242888536421E+04 -0.65767E-03 -0.58759E-04 2337 0.110E-01 0.813E-02
DAV: 10 -0.242888635548E+04 -0.99127E-03 -0.19369E-03 2319 0.101E-01 0.108E-01
DAV: 11 -0.242888669472E+04 -0.33924E-03 -0.15203E-03 1968 0.390E-02 0.139E-01
DAV: 12 -0.242888638883E+04 0.30589E-03 -0.12260E-04 2076 0.251E-02 0.151E-01
DAV: 13 -0.242888537464E+04 0.10142E-02 -0.64056E-04 2355 0.932E-02 0.170E-01
DAV: 14 -0.242888416930E+04 0.12053E-02 -0.21262E-03 2382 0.134E-01 0.178E-01
DAV: 15 -0.242888383939E+04 0.32990E-03 -0.32360E-03 2040 0.738E-02 0.140E-01
DAV: 16 -0.242888352801E+04 0.31138E-03 -0.30536E-04 2058 0.341E-02 0.152E-01
DAV: 17 -0.242888254005E+04 0.98797E-03 -0.19391E-04 2499 0.564E-02 0.210E-01
DAV: 18 -0.242888212525E+04 0.41479E-03 -0.40784E-04 2013 0.256E-02 0.222E-01
DAV: 19 -0.242888191002E+04 0.21523E-03 -0.74675E-05 1995 0.120E-02 0.223E-01
DAV: 20 -0.242888192334E+04 -0.13314E-04 -0.70291E-06 1230 0.283E-03 0.220E-01
DAV: 21 -0.242888196780E+04 -0.44462E-04 -0.26182E-06 1023 0.292E-03 0.221E-01
DAV: 22 -0.242888202158E+04 -0.53780E-04 -0.49105E-05 1932 0.959E-03 0.240E-01
DAV: 23 -0.242888267811E+04 -0.65653E-03 -0.64633E-05 2031 0.330E-02 0.188E-01
DAV: 24 -0.242888402906E+04 -0.13510E-02 -0.73642E-04 2373 0.113E-01 0.683E-02
DAV: 25 -0.242888452538E+04 -0.49631E-03 -0.16103E-03 2040 0.513E-02 0.799E-02
DAV: 26 -0.242888430898E+04 0.21639E-03 -0.27287E-04 2085 0.326E-02 0.993E-02
DAV: 27 -0.242888441696E+04 -0.10797E-03 -0.87794E-05 2031 0.204E-02 0.663E-02
DAV: 28 -0.242888461590E+04 -0.19894E-03 -0.32851E-05 1941 0.277E-02 0.509E-02
DAV: 29 -0.242888481264E+04 -0.19674E-03 -0.11206E-04 2067 0.296E-02 0.456E-02
DAV: 30 -0.242888488108E+04 -0.68435E-04 -0.14481E-04 1995 0.137E-02 0.513E-02
DAV: 31 -0.242888488744E+04 -0.63653E-05 -0.87280E-06 1176 0.303E-03
28 F= -.24288849E+04 E0= -.24288962E+04 d E =-.302729E-02
curvature: -2.54 expect dE=-0.142E-01 dE for cont linesearch -0.423E-04
trial: gam= 0.72593 g(F)= 0.560E-02 g(S)= 0.000E+00 ort = 0.797E-03 (trialstep = 0.542E+00)
search vector abs. value= 0.269E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888596410E+04 -0.10830E-02 -0.65027E-01 1704 0.963E-01 0.217E-01
DAV: 2 -0.242888693482E+04 -0.97072E-03 -0.15192E-02 2049 0.141E-01 0.115E-01
DAV: 3 -0.242888658739E+04 0.34743E-03 -0.96592E-04 2040 0.486E-02 0.781E-02
DAV: 4 -0.242888614878E+04 0.43862E-03 -0.57501E-04 2256 0.467E-02 0.787E-02
DAV: 5 -0.242888574512E+04 0.40366E-03 -0.60526E-04 2121 0.402E-02 0.720E-02
DAV: 6 -0.242888618871E+04 -0.44359E-03 -0.26757E-04 2238 0.370E-02 0.615E-02
DAV: 7 -0.242888664029E+04 -0.45159E-03 -0.53218E-04 2418 0.575E-02 0.538E-02
DAV: 8 -0.242888738030E+04 -0.74001E-03 -0.10115E-03 2436 0.104E-01 0.615E-02
DAV: 9 -0.242888781909E+04 -0.43879E-03 -0.18973E-03 2031 0.496E-02 0.954E-02
DAV: 10 -0.242888790953E+04 -0.90442E-04 -0.90045E-05 2013 0.130E-02 0.956E-02
DAV: 11 -0.242888762169E+04 0.28785E-03 -0.32871E-05 1959 0.269E-02 0.968E-02
DAV: 12 -0.242888645047E+04 0.11712E-02 -0.84893E-04 2535 0.121E-01 0.116E-01
DAV: 13 -0.242888630313E+04 0.14734E-03 -0.15136E-03 1995 0.407E-02 0.104E-01
DAV: 14 -0.242888619429E+04 0.10884E-03 -0.10534E-04 2076 0.187E-02 0.110E-01
DAV: 15 -0.242888615039E+04 0.43896E-04 -0.37374E-05 1923 0.776E-03 0.109E-01
DAV: 16 -0.242888613728E+04 0.13111E-04 -0.27523E-06 1113 0.219E-03 0.109E-01
DAV: 17 -0.242888650633E+04 -0.36905E-03 -0.44100E-05 2157 0.370E-02 0.897E-02
DAV: 18 -0.242888742132E+04 -0.91498E-03 -0.76472E-04 2391 0.126E-01 0.591E-02
DAV: 19 -0.242888949521E+04 -0.20739E-02 -0.29261E-03 2337 0.172E-01 0.116E-01
DAV: 20 -0.242889015011E+04 -0.65490E-03 -0.38881E-03 1950 0.561E-02 0.137E-01
DAV: 21 -0.242888881293E+04 0.13372E-02 -0.29883E-04 2238 0.754E-02 0.124E-01
DAV: 22 -0.242888796312E+04 0.84981E-03 -0.84432E-04 2247 0.687E-02 0.107E-01
DAV: 23 -0.242888812300E+04 -0.15988E-03 -0.70404E-04 1923 0.251E-02 0.885E-02
DAV: 24 -0.242888742664E+04 0.69637E-03 -0.18141E-04 2490 0.652E-02 0.806E-02
DAV: 25 -0.242888720092E+04 0.22572E-03 -0.57593E-04 1986 0.352E-02 0.687E-02
DAV: 26 -0.242888719928E+04 0.16373E-05 -0.18339E-04 1923 0.139E-02 0.706E-02
DAV: 27 -0.242888716304E+04 0.36246E-04 -0.26233E-06 1383 0.442E-03 0.696E-02
DAV: 28 -0.242888732559E+04 -0.16255E-03 -0.47890E-05 1986 0.159E-02 0.835E-02
DAV: 29 -0.242888762260E+04 -0.29700E-03 -0.81693E-05 2040 0.267E-02 0.108E-01
DAV: 30 -0.242888732830E+04 0.29429E-03 -0.37793E-05 1977 0.291E-02 0.891E-02
DAV: 31 -0.242888723206E+04 0.96243E-04 -0.28341E-05 1725 0.104E-02 0.828E-02
DAV: 32 -0.242888709679E+04 0.13527E-03 -0.15883E-05 1608 0.151E-02 0.772E-02
DAV: 33 -0.242888644604E+04 0.65075E-03 -0.20845E-04 2391 0.678E-02 0.741E-02
DAV: 34 -0.242888618513E+04 0.26090E-03 -0.44397E-04 2031 0.323E-02 0.823E-02
DAV: 35 -0.242888617719E+04 0.79381E-05 -0.19144E-04 1887 0.139E-02 0.778E-02
DAV: 36 -0.242888596895E+04 0.20825E-03 -0.11731E-05 1635 0.180E-02 0.889E-02
DAV: 37 -0.242888608652E+04 -0.11758E-03 -0.57787E-06 1500 0.104E-02 0.807E-02
DAV: 38 -0.242888605804E+04 0.28482E-04 -0.36906E-06 1104 0.305E-03 0.823E-02
DAV: 39 -0.242888622926E+04 -0.17122E-03 -0.26815E-06 1518 0.163E-02 0.723E-02
DAV: 40 -0.242888645323E+04 -0.22397E-03 -0.63471E-05 2049 0.247E-02 0.626E-02
DAV: 41 -0.242888677842E+04 -0.32519E-03 -0.11765E-04 2229 0.414E-02 0.537E-02
DAV: 42 -0.242888693827E+04 -0.15986E-03 -0.25646E-04 2013 0.228E-02 0.573E-02
DAV: 43 -0.242888697810E+04 -0.39829E-04 -0.52280E-05 1833 0.848E-03 0.573E-02
DAV: 44 -0.242888699551E+04 -0.17408E-04 -0.29081E-06 1122 0.281E-03 0.576E-02
DAV: 45 -0.242888721179E+04 -0.21628E-03 -0.33794E-05 2076 0.275E-02 0.567E-02
DAV: 46 -0.242888806776E+04 -0.85596E-03 -0.45059E-04 2517 0.950E-02 0.687E-02
DAV: 47 -0.242888871914E+04 -0.65139E-03 -0.11477E-03 2040 0.553E-02 0.929E-02
DAV: 48 -0.242888884343E+04 -0.12429E-03 -0.43954E-04 1968 0.216E-02 0.996E-02
DAV: 49 -0.242888891434E+04 -0.70909E-04 -0.61422E-06 1464 0.537E-03 0.101E-01
DAV: 50 -0.242888870325E+04 0.21109E-03 -0.72451E-06 1500 0.141E-02 0.981E-02
DAV: 51 -0.242888836883E+04 0.33442E-03 -0.53039E-05 1914 0.247E-02 0.921E-02
DAV: 52 -0.242888820455E+04 0.16428E-03 -0.66569E-05 1968 0.155E-02 0.913E-02
DAV: 53 -0.242888790716E+04 0.29739E-03 -0.29791E-05 1833 0.269E-02 0.883E-02
DAV: 54 -0.242888775524E+04 0.15191E-03 -0.12895E-04 2013 0.185E-02 0.810E-02
DAV: 55 -0.242888765196E+04 0.10328E-03 -0.41899E-05 1860 0.133E-02 0.760E-02
DAV: 56 -0.242888759612E+04 0.55841E-04 -0.15139E-05 1536 0.762E-03 0.732E-02
DAV: 57 -0.242888742277E+04 0.17335E-03 -0.14084E-05 1689 0.202E-02 0.824E-02
DAV: 58 -0.242888705304E+04 0.36974E-03 -0.13434E-04 2265 0.422E-02 0.854E-02
DAV: 59 -0.242888704332E+04 0.97202E-05 -0.20804E-04 1869 0.120E-02 0.706E-02
DAV: 60 -0.242888702861E+04 0.14710E-04 -0.30572E-06 1347 0.270E-03 0.706E-02
DAV: 61 -0.242888713890E+04 -0.11029E-03 -0.32755E-06 1482 0.137E-02 0.666E-02
DAV: 62 -0.242888823064E+04 -0.10917E-02 -0.53969E-04 2454 0.119E-01 0.710E-02
DAV: 63 -0.242888784509E+04 0.38555E-03 -0.40794E-04 1986 0.428E-02 0.756E-02
DAV: 64 -0.242888766693E+04 0.17816E-03 -0.45723E-05 1824 0.196E-02 0.727E-02
DAV: 65 -0.242888752251E+04 0.14442E-03 -0.43872E-05 1833 0.173E-02 0.684E-02
DAV: 66 -0.242888742148E+04 0.10103E-03 -0.29573E-05 1860 0.132E-02 0.660E-02
DAV: 67 -0.242888741655E+04 0.49268E-05 -0.19481E-05 1365 0.463E-03
29 F= -.24288874E+04 E0= -.24288980E+04 d E =-.252911E-02
trial-energy change: -0.002529 1 .order -0.002227 -0.003345 -0.001109
step: 0.6751(harm= 0.8101) dis= 0.00330 next Energy= -2428.887558 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888744259E+04 -0.21109E-04 -0.39535E-02 1704 0.238E-01 0.845E-02
DAV: 2 -0.242888715141E+04 0.29118E-03 -0.13164E-03 2130 0.589E-02 0.561E-02
DAV: 3 -0.242888692054E+04 0.23087E-03 -0.79352E-04 2130 0.413E-02 0.520E-02
DAV: 4 -0.242888673122E+04 0.18932E-03 -0.20412E-04 2211 0.256E-02 0.454E-02
DAV: 5 -0.242888665065E+04 0.80575E-04 -0.99850E-05 1995 0.134E-02 0.470E-02
DAV: 6 -0.242888666505E+04 -0.14401E-04 -0.15300E-05 1329 0.414E-03 0.494E-02
DAV: 7 -0.242888751032E+04 -0.84527E-03 -0.35495E-04 2562 0.103E-01 0.716E-02
DAV: 8 -0.242888812951E+04 -0.61919E-03 -0.14741E-03 2121 0.693E-02 0.858E-02
DAV: 9 -0.242888606408E+04 0.20654E-02 -0.19130E-03 2364 0.202E-01 0.859E-02
DAV: 10 -0.242888453363E+04 0.15305E-02 -0.39432E-03 2301 0.108E-01 0.149E-01
DAV: 11 -0.242888672639E+04 -0.21928E-02 -0.18817E-03 2508 0.163E-01 0.481E-02
DAV: 12 -0.242888756448E+04 -0.83809E-03 -0.29708E-03 2346 0.985E-02 0.689E-02
DAV: 13 -0.242888765502E+04 -0.90538E-04 -0.10416E-03 1887 0.295E-02 0.934E-02
DAV: 14 -0.242888805176E+04 -0.39674E-03 -0.80803E-05 2319 0.421E-02 0.828E-02
DAV: 15 -0.242888932085E+04 -0.12691E-02 -0.73251E-04 2373 0.102E-01 0.966E-02
DAV: 16 -0.242889025532E+04 -0.93447E-03 -0.14471E-03 2040 0.593E-02 0.129E-01
DAV: 17 -0.242889073646E+04 -0.48114E-03 -0.66807E-04 2031 0.345E-02 0.155E-01
DAV: 18 -0.242889040765E+04 0.32881E-03 -0.50262E-05 1806 0.175E-02 0.153E-01
DAV: 19 -0.242889036399E+04 0.43660E-04 -0.31824E-05 1869 0.543E-03 0.150E-01
DAV: 20 -0.242889003147E+04 0.33252E-03 -0.21425E-05 1689 0.176E-02 0.152E-01
DAV: 21 -0.242888903734E+04 0.99413E-03 -0.27722E-04 2319 0.601E-02 0.153E-01
DAV: 22 -0.242888788662E+04 0.11507E-02 -0.84452E-04 2373 0.905E-02 0.131E-01
DAV: 23 -0.242888790719E+04 -0.20574E-04 -0.10819E-03 1932 0.300E-02 0.974E-02
DAV: 24 -0.242888791197E+04 -0.47727E-05 -0.17877E-05 1662 0.424E-03
30 F= -.24288879E+04 E0= -.24288981E+04 d E =-.302453E-02
curvature: -1.32 expect dE=-0.568E-02 dE for cont linesearch -0.542E-04
ZBRENT: increasing intervall
opt : 0.9423 next Energy= -2428.887926 (dE=-0.304E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888764567E+04 0.26153E-03 -0.15831E-01 1704 0.475E-01 0.139E-01
DAV: 2 -0.242888739161E+04 0.25406E-03 -0.40697E-03 2076 0.907E-02 0.825E-02
DAV: 3 -0.242888709361E+04 0.29800E-03 -0.14354E-03 2022 0.550E-02 0.633E-02
DAV: 4 -0.242888685024E+04 0.24337E-03 -0.34712E-04 2202 0.312E-02 0.502E-02
DAV: 5 -0.242888649883E+04 0.35141E-03 -0.17698E-04 2166 0.351E-02 0.528E-02
DAV: 6 -0.242888661521E+04 -0.11638E-03 -0.14086E-04 1950 0.149E-02 0.507E-02
DAV: 7 -0.242888674912E+04 -0.13391E-03 -0.17007E-05 1689 0.164E-02 0.466E-02
DAV: 8 -0.242888764206E+04 -0.89294E-03 -0.22861E-03 2715 0.104E-01 0.124E-01
DAV: 9 -0.242888821652E+04 -0.57446E-03 -0.17537E-03 2049 0.566E-02 0.179E-01
DAV: 10 -0.242888854051E+04 -0.32399E-03 -0.13607E-04 2355 0.321E-02 0.184E-01
DAV: 11 -0.242888901397E+04 -0.47347E-03 -0.20069E-04 2319 0.375E-02 0.200E-01
DAV: 12 -0.242888842412E+04 0.58986E-03 -0.16922E-04 2400 0.405E-02 0.192E-01
DAV: 13 -0.242888720167E+04 0.12224E-02 -0.11785E-03 2814 0.975E-02 0.126E-01
DAV: 14 -0.242888625422E+04 0.94745E-03 -0.24692E-03 2436 0.112E-01 0.873E-02
DAV: 15 -0.242888549499E+04 0.75923E-03 -0.15662E-03 2148 0.826E-02 0.106E-01
DAV: 16 -0.242888600446E+04 -0.50947E-03 -0.73030E-04 2031 0.405E-02 0.761E-02
DAV: 17 -0.242888602148E+04 -0.17022E-04 -0.11917E-04 1923 0.994E-03 0.820E-02
DAV: 18 -0.242888599183E+04 0.29647E-04 -0.72008E-06 1050 0.337E-03 0.856E-02
DAV: 19 -0.242888668242E+04 -0.69059E-03 -0.56983E-04 2904 0.672E-02 0.109E-01
DAV: 20 -0.242888714713E+04 -0.46471E-03 -0.80352E-04 2166 0.504E-02 0.134E-01
DAV: 21 -0.242888726153E+04 -0.11440E-03 -0.17742E-04 2049 0.239E-02 0.120E-01
DAV: 22 -0.242888743988E+04 -0.17835E-03 -0.38821E-05 1851 0.225E-02 0.118E-01
DAV: 23 -0.242888775483E+04 -0.31495E-03 -0.84708E-05 2229 0.365E-02 0.117E-01
DAV: 24 -0.242888790095E+04 -0.14612E-03 -0.24063E-04 1995 0.188E-02 0.134E-01
DAV: 25 -0.242888797456E+04 -0.73613E-04 -0.25336E-05 1590 0.844E-03 0.141E-01
DAV: 26 -0.242888811483E+04 -0.14026E-03 -0.81236E-06 1455 0.142E-02 0.140E-01
DAV: 27 -0.242888811763E+04 -0.28031E-05 -0.25522E-05 1644 0.433E-03
31 F= -.24288881E+04 E0= -.24288982E+04 d E =-.323019E-02
curvature: -0.35 expect dE=-0.321E-02 dE for cont linesearch -0.123E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8142 next Energy= -2428.888180 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888812026E+04 -0.54275E-05 -0.36397E-02 1704 0.228E-01 0.155E-01
DAV: 2 -0.242888748654E+04 0.63371E-03 -0.25968E-03 2589 0.815E-02 0.958E-02
DAV: 3 -0.242888725682E+04 0.22972E-03 -0.25183E-03 2040 0.551E-02 0.829E-02
DAV: 4 -0.242888694837E+04 0.30845E-03 -0.70641E-04 2175 0.373E-02 0.467E-02
DAV: 5 -0.242888661802E+04 0.33035E-03 -0.21328E-04 2049 0.362E-02 0.482E-02
DAV: 6 -0.242888706101E+04 -0.44299E-03 -0.17857E-04 2211 0.477E-02 0.442E-02
DAV: 7 -0.242888853246E+04 -0.14714E-02 -0.26419E-03 2832 0.173E-01 0.866E-02
DAV: 8 -0.242888797109E+04 0.56137E-03 -0.14906E-03 2022 0.710E-02 0.987E-02
DAV: 9 -0.242888728932E+04 0.68177E-03 -0.11079E-03 2823 0.822E-02 0.516E-02
DAV: 10 -0.242888686081E+04 0.42851E-03 -0.26770E-03 2472 0.105E-01 0.104E-01
DAV: 11 -0.242888667530E+04 0.18551E-03 -0.14167E-03 2040 0.538E-02 0.142E-01
DAV: 12 -0.242888679138E+04 -0.11608E-03 -0.15180E-04 2049 0.174E-02 0.149E-01
DAV: 13 -0.242888654924E+04 0.24215E-03 -0.67165E-05 2400 0.364E-02 0.168E-01
DAV: 14 -0.242888686124E+04 -0.31200E-03 -0.62842E-04 2796 0.898E-02 0.105E-01
DAV: 15 -0.242888894039E+04 -0.20792E-02 -0.73222E-03 2904 0.280E-01 0.103E-01
DAV: 16 -0.242889149949E+04 -0.25591E-02 -0.12091E-02 2040 0.131E-01 0.226E-01
DAV: 17 -0.242889186017E+04 -0.36068E-03 -0.12966E-03 1977 0.377E-02 0.255E-01
DAV: 18 -0.242889181887E+04 0.41296E-04 -0.27231E-05 1707 0.511E-03 0.257E-01
DAV: 19 -0.242889136516E+04 0.45371E-03 -0.18651E-05 1698 0.177E-02 0.244E-01
DAV: 20 -0.242889113612E+04 0.22904E-03 -0.87933E-05 1968 0.128E-02 0.229E-01
DAV: 21 -0.242889114956E+04 -0.13442E-04 -0.29338E-05 1599 0.548E-03 0.222E-01
DAV: 22 -0.242889107473E+04 0.74831E-04 -0.32972E-05 1698 0.573E-03 0.209E-01
DAV: 23 -0.242889069629E+04 0.37844E-03 -0.96795E-06 1563 0.174E-02 0.202E-01
DAV: 24 -0.242889070349E+04 -0.71980E-05 -0.25030E-05 1644 0.397E-03
32 F= -.24288907E+04 E0= -.24288994E+04 d E =-.581605E-02
curvature: -1.78 expect dE=-0.133E-01 dE for cont linesearch -0.606E-05
trial: gam= 1.44908 g(F)= 0.747E-02 g(S)= 0.000E+00 ort = 0.303E-03 (trialstep = 0.247E+00)
search vector abs. value= 0.648E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889133780E+04 -0.64151E-03 -0.33877E-01 1704 0.693E-01 0.249E-01
DAV: 2 -0.242888975895E+04 0.15789E-02 -0.11099E-02 2139 0.165E-01 0.136E-01
DAV: 3 -0.242888926362E+04 0.49533E-03 -0.70699E-03 2031 0.988E-02 0.113E-01
DAV: 4 -0.242888882447E+04 0.43915E-03 -0.17004E-03 2148 0.453E-02 0.660E-02
DAV: 5 -0.242888831880E+04 0.50567E-03 -0.35772E-04 1995 0.402E-02 0.515E-02
DAV: 6 -0.242888693620E+04 0.13826E-02 -0.62037E-04 2562 0.107E-01 0.848E-02
DAV: 7 -0.242888872062E+04 -0.17844E-02 -0.58100E-04 2625 0.148E-01 0.540E-02
DAV: 8 -0.242889120320E+04 -0.24826E-02 -0.46061E-03 2544 0.176E-01 0.129E-01
DAV: 9 -0.242889197387E+04 -0.77067E-03 -0.39091E-03 1977 0.572E-02 0.187E-01
DAV: 10 -0.242889209931E+04 -0.12544E-03 -0.78510E-05 2049 0.119E-02 0.183E-01
DAV: 11 -0.242889071187E+04 0.13874E-02 -0.26418E-04 2274 0.716E-02 0.187E-01
DAV: 12 -0.242888836297E+04 0.23489E-02 -0.19873E-03 2391 0.163E-01 0.196E-01
DAV: 13 -0.242888667683E+04 0.16861E-02 -0.37220E-03 2337 0.147E-01 0.244E-01
DAV: 14 -0.242888614488E+04 0.53195E-03 -0.30058E-03 2049 0.722E-02 0.251E-01
DAV: 15 -0.242888671175E+04 -0.56687E-03 -0.42024E-04 2085 0.332E-02 0.209E-01
DAV: 16 -0.242888678014E+04 -0.68393E-04 -0.82715E-05 1986 0.978E-03 0.201E-01
DAV: 17 -0.242888768103E+04 -0.90088E-03 -0.22091E-04 2364 0.747E-02 0.128E-01
DAV: 18 -0.242888906734E+04 -0.13863E-02 -0.13883E-03 2256 0.141E-01 0.851E-02
DAV: 19 -0.242889034588E+04 -0.12785E-02 -0.24248E-03 2076 0.911E-02 0.110E-01
DAV: 20 -0.242889039161E+04 -0.45725E-04 -0.11893E-03 1923 0.337E-02 0.107E-01
DAV: 21 -0.242889060572E+04 -0.21411E-03 -0.19967E-05 1707 0.131E-02 0.109E-01
DAV: 22 -0.242889068023E+04 -0.74518E-04 -0.16488E-05 1527 0.637E-03 0.112E-01
DAV: 23 -0.242889179423E+04 -0.11140E-02 -0.12722E-04 2337 0.581E-02 0.132E-01
DAV: 24 -0.242889382082E+04 -0.20266E-02 -0.66298E-04 2337 0.872E-02 0.170E-01
DAV: 25 -0.242889264338E+04 0.11774E-02 -0.48664E-04 2040 0.493E-02 0.154E-01
DAV: 26 -0.242889231295E+04 0.33043E-03 -0.68066E-05 1914 0.160E-02 0.148E-01
DAV: 27 -0.242889206279E+04 0.25016E-03 -0.23946E-05 1806 0.127E-02 0.143E-01
DAV: 28 -0.242889150177E+04 0.56102E-03 -0.23698E-05 1761 0.268E-02 0.134E-01
DAV: 29 -0.242889094844E+04 0.55334E-03 -0.13746E-04 2166 0.308E-02 0.122E-01
DAV: 30 -0.242888987519E+04 0.10732E-02 -0.20953E-04 2364 0.666E-02 0.102E-01
DAV: 31 -0.242888925815E+04 0.61704E-03 -0.70214E-04 2112 0.535E-02 0.849E-02
DAV: 32 -0.242888930374E+04 -0.45589E-04 -0.41151E-04 1905 0.197E-02 0.861E-02
DAV: 33 -0.242888929413E+04 0.96085E-05 -0.42708E-06 1320 0.224E-03
33 F= -.24288893E+04 E0= -.24288995E+04 d E =0.140936E-02
trial-energy change: 0.001409 1 .order -0.001398 -0.001955 -0.000841
step: 0.4338(harm= 0.4338) dis= 0.00328 next Energy= -2428.892419 (dE=-0.172E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888932456E+04 -0.20817E-04 -0.19292E-01 1704 0.523E-01 0.139E-01
DAV: 2 -0.242888891767E+04 0.40689E-03 -0.43978E-03 2067 0.918E-02 0.844E-02
DAV: 3 -0.242888832055E+04 0.59712E-03 -0.12311E-03 2076 0.601E-02 0.764E-02
DAV: 4 -0.242888781388E+04 0.50667E-03 -0.63012E-04 2238 0.477E-02 0.710E-02
DAV: 5 -0.242888761805E+04 0.19583E-03 -0.31003E-04 2022 0.235E-02 0.753E-02
DAV: 6 -0.242888781688E+04 -0.19883E-03 -0.56196E-05 2022 0.126E-02 0.821E-02
DAV: 7 -0.242888956062E+04 -0.17437E-02 -0.97551E-04 2652 0.139E-01 0.114E-01
DAV: 8 -0.242889040388E+04 -0.84326E-03 -0.23561E-03 2031 0.614E-02 0.132E-01
DAV: 9 -0.242889130370E+04 -0.89981E-03 -0.19034E-04 2265 0.523E-02 0.155E-01
DAV: 10 -0.242888398984E+04 0.73139E-02 -0.67460E-03 2373 0.365E-01 0.270E-01
DAV: 11 -0.242888588312E+04 -0.18933E-02 -0.50744E-03 1950 0.676E-02 0.157E-01
DAV: 12 -0.242888624238E+04 -0.35926E-03 -0.25982E-04 2031 0.217E-02 0.141E-01
DAV: 13 -0.242888721611E+04 -0.97373E-03 -0.38082E-04 2193 0.475E-02 0.107E-01
DAV: 14 -0.242888921318E+04 -0.19971E-02 -0.17752E-03 2040 0.995E-02 0.242E-01
DAV: 15 -0.242888941667E+04 -0.20349E-03 -0.69705E-04 1959 0.477E-02 0.278E-01
DAV: 16 -0.242888954040E+04 -0.12373E-03 -0.24041E-04 1950 0.161E-02 0.291E-01
DAV: 17 -0.242888955542E+04 -0.15019E-04 -0.13125E-05 1392 0.428E-03 0.293E-01
DAV: 18 -0.242888977100E+04 -0.21559E-03 -0.12624E-05 1536 0.103E-02 0.305E-01
DAV: 19 -0.242888853545E+04 0.12356E-02 -0.55261E-03 1977 0.771E-02 0.142E-01
DAV: 20 -0.242889002591E+04 -0.14905E-02 -0.29334E-03 2292 0.988E-02 0.280E-01
DAV: 21 -0.242889075668E+04 -0.73078E-03 -0.93181E-04 2013 0.667E-02 0.289E-01
DAV: 22 -0.242889275156E+04 -0.19949E-02 -0.23119E-03 2094 0.916E-02 0.415E-01
DAV: 23 -0.242889255432E+04 0.19724E-03 -0.70407E-04 1959 0.290E-02 0.408E-01
DAV: 24 -0.242889319756E+04 -0.64324E-03 -0.43808E-05 1950 0.341E-02 0.403E-01
DAV: 25 -0.242889531761E+04 -0.21201E-02 -0.59212E-04 2355 0.946E-02 0.394E-01
DAV: 26 -0.242889603758E+04 -0.71997E-03 -0.10816E-03 2022 0.340E-02 0.415E-01
DAV: 27 -0.242889540981E+04 0.62777E-03 -0.86704E-05 2040 0.192E-02 0.399E-01
DAV: 28 -0.242889654477E+04 -0.11350E-02 -0.42646E-04 2112 0.484E-02 0.343E-01
DAV: 29 -0.242889782299E+04 -0.12782E-02 -0.31268E-04 2229 0.379E-02 0.368E-01
DAV: 30 -0.242889686957E+04 0.95343E-03 -0.11928E-04 2121 0.268E-02 0.360E-01
DAV: 31 -0.242889751272E+04 -0.64315E-03 -0.11876E-05 1581 0.166E-02 0.377E-01
DAV: 32 -0.242889945511E+04 -0.19424E-02 -0.32719E-04 2535 0.520E-02 0.419E-01
DAV: 33 -0.242889737680E+04 0.20783E-02 -0.22168E-04 2580 0.520E-02 0.393E-01
DAV: 34 -0.242889594261E+04 0.14342E-02 -0.66148E-04 2238 0.427E-02 0.331E-01
DAV: 35 -0.242889327531E+04 0.26673E-02 -0.64852E-04 2733 0.917E-02 0.273E-01
DAV: 36 -0.242889114374E+04 0.21316E-02 -0.32384E-03 2229 0.111E-01 0.171E-01
DAV: 37 -0.242889040636E+04 0.73739E-03 -0.19922E-03 2112 0.709E-02 0.121E-01
DAV: 38 -0.242889017678E+04 0.22958E-03 -0.24444E-04 2022 0.228E-02 0.119E-01
DAV: 39 -0.242888992483E+04 0.25195E-03 -0.70644E-05 1950 0.196E-02 0.111E-01
DAV: 40 -0.242888987796E+04 0.46878E-04 -0.58994E-05 1932 0.883E-03 0.107E-01
DAV: 41 -0.242888971764E+04 0.16032E-03 -0.39915E-06 1500 0.111E-02 0.105E-01
DAV: 42 -0.242888962181E+04 0.95825E-04 -0.26828E-05 1725 0.835E-03 0.101E-01
DAV: 43 -0.242888924970E+04 0.37212E-03 -0.17370E-05 1743 0.268E-02 0.989E-02
DAV: 44 -0.242888886323E+04 0.38647E-03 -0.16328E-04 2202 0.317E-02 0.939E-02
DAV: 45 -0.242888824763E+04 0.61560E-03 -0.14220E-04 2229 0.490E-02 0.990E-02
DAV: 46 -0.242888891612E+04 -0.66849E-03 -0.26208E-04 2112 0.493E-02 0.856E-02
DAV: 47 -0.242888885663E+04 0.59486E-04 -0.56046E-04 1914 0.232E-02 0.123E-01
DAV: 48 -0.242888860232E+04 0.25431E-03 -0.16594E-05 1662 0.198E-02 0.122E-01
DAV: 49 -0.242888894063E+04 -0.33831E-03 -0.37306E-05 2004 0.267E-02 0.103E-01
DAV: 50 -0.242888939403E+04 -0.45340E-03 -0.13414E-04 2157 0.342E-02 0.900E-02
DAV: 51 -0.242888949063E+04 -0.96600E-04 -0.11603E-04 1923 0.107E-02 0.960E-02
DAV: 52 -0.242888816844E+04 0.13222E-02 -0.53360E-04 2769 0.103E-01 0.968E-02
DAV: 53 -0.242888822777E+04 -0.59330E-04 -0.89320E-04 1905 0.231E-02 0.921E-02
DAV: 54 -0.242888822335E+04 0.44231E-05 -0.10768E-05 1527 0.321E-03
34 F= -.24288882E+04 E0= -.24289010E+04 d E =0.248014E-02
curvature: -1.78 expect dE=-0.185E-01 dE for cont linesearch -0.124E-06
trial: gam= 1.07917 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.671E-04 (trialstep = 0.214E+00)
search vector abs. value= 0.860E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888936336E+04 -0.11356E-02 -0.34647E-01 1704 0.701E-01 0.175E-01
DAV: 2 -0.242888938702E+04 -0.23660E-04 -0.84336E-03 2031 0.108E-01 0.106E-01
DAV: 3 -0.242888866547E+04 0.72155E-03 -0.11837E-03 2139 0.542E-02 0.107E-01
DAV: 4 -0.242888848835E+04 0.17711E-03 -0.47551E-04 2004 0.251E-02 0.107E-01
DAV: 5 -0.242888877455E+04 -0.28620E-03 -0.30728E-05 1869 0.143E-02 0.104E-01
DAV: 6 -0.242888989785E+04 -0.11233E-02 -0.60561E-04 2526 0.829E-02 0.110E-01
DAV: 7 -0.242889110664E+04 -0.12088E-02 -0.19734E-03 2310 0.116E-01 0.131E-01
DAV: 8 -0.242889237836E+04 -0.12717E-02 -0.23624E-03 2076 0.895E-02 0.160E-01
DAV: 9 -0.242889115647E+04 0.12219E-02 -0.19736E-03 2058 0.848E-02 0.126E-01
DAV: 10 -0.242888857871E+04 0.25778E-02 -0.23879E-03 2418 0.180E-01 0.161E-01
DAV: 11 -0.242888590785E+04 0.26709E-02 -0.51432E-03 2337 0.135E-01 0.249E-01
DAV: 12 -0.242888577302E+04 0.13483E-03 -0.23995E-03 1941 0.499E-02 0.240E-01
DAV: 13 -0.242888594916E+04 -0.17613E-03 -0.60611E-05 2040 0.896E-03 0.229E-01
DAV: 14 -0.242888756089E+04 -0.16117E-02 -0.20721E-04 2364 0.614E-02 0.154E-01
DAV: 15 -0.242888833543E+04 -0.77454E-03 -0.42313E-04 2085 0.393E-02 0.131E-01
DAV: 16 -0.242888884835E+04 -0.51292E-03 -0.11809E-04 2130 0.374E-02 0.112E-01
DAV: 17 -0.242888947400E+04 -0.62565E-03 -0.82475E-05 2130 0.478E-02 0.104E-01
DAV: 18 -0.242889017330E+04 -0.69930E-03 -0.26861E-04 2166 0.598E-02 0.109E-01
DAV: 19 -0.242889038870E+04 -0.21540E-03 -0.62742E-04 2013 0.277E-02 0.975E-02
DAV: 20 -0.242889046016E+04 -0.71460E-04 -0.23251E-05 1653 0.757E-03 0.962E-02
DAV: 21 -0.242889048587E+04 -0.25714E-04 -0.56520E-06 1203 0.300E-03 0.964E-02
DAV: 22 -0.242889052397E+04 -0.38103E-04 -0.83785E-07 1194 0.286E-03 0.974E-02
DAV: 23 -0.242889077008E+04 -0.24611E-03 -0.20445E-05 1707 0.175E-02 0.106E-01
DAV: 24 -0.242889109761E+04 -0.32753E-03 -0.80781E-05 2049 0.246E-02 0.120E-01
DAV: 25 -0.242889116741E+04 -0.69803E-04 -0.85997E-05 1941 0.952E-03 0.118E-01
DAV: 26 -0.242889142321E+04 -0.25579E-03 -0.88681E-06 1563 0.162E-02 0.128E-01
DAV: 27 -0.242889140422E+04 0.18983E-04 -0.14774E-05 1410 0.364E-03 0.126E-01
DAV: 28 -0.242889147548E+04 -0.71254E-04 -0.31061E-06 1311 0.539E-03 0.129E-01
DAV: 29 -0.242889145553E+04 0.19948E-04 -0.19373E-06 1005 0.212E-03 0.127E-01
DAV: 30 -0.242889153181E+04 -0.76287E-04 -0.25021E-05 1671 0.832E-03 0.143E-01
DAV: 31 -0.242889150725E+04 0.24567E-04 -0.68461E-06 987 0.354E-03 0.136E-01
DAV: 32 -0.242889155678E+04 -0.49532E-04 -0.13275E-06 978 0.329E-03 0.142E-01
DAV: 33 -0.242889176506E+04 -0.20828E-03 -0.63969E-05 1923 0.131E-02 0.169E-01
DAV: 34 -0.242889192035E+04 -0.15529E-03 -0.71513E-05 2283 0.260E-02 0.147E-01
DAV: 35 -0.242889201583E+04 -0.95482E-04 -0.24612E-04 2004 0.212E-02 0.128E-01
DAV: 36 -0.242889230778E+04 -0.29196E-03 -0.38109E-05 1995 0.242E-02 0.127E-01
DAV: 37 -0.242889229514E+04 0.12642E-04 -0.88842E-05 1923 0.910E-03 0.122E-01
DAV: 38 -0.242889228414E+04 0.11001E-04 -0.17862E-06 1005 0.168E-03 0.121E-01
DAV: 39 -0.242889236496E+04 -0.80816E-04 -0.85116E-07 1257 0.460E-03 0.124E-01
DAV: 40 -0.242889220018E+04 0.16477E-03 -0.17092E-06 1374 0.900E-03 0.120E-01
DAV: 41 -0.242889215215E+04 0.48035E-04 -0.48007E-06 1311 0.325E-03 0.118E-01
DAV: 42 -0.242889223222E+04 -0.80072E-04 -0.12842E-06 1239 0.517E-03 0.120E-01
DAV: 43 -0.242889234916E+04 -0.11694E-03 -0.48274E-06 1374 0.851E-03 0.122E-01
DAV: 44 -0.242889214166E+04 0.20750E-03 -0.16570E-05 1635 0.119E-02 0.114E-01
DAV: 45 -0.242889219759E+04 -0.55935E-04 -0.29961E-06 1158 0.380E-03 0.117E-01
DAV: 46 -0.242889221473E+04 -0.17134E-04 -0.30671E-06 897 0.237E-03 0.117E-01
DAV: 47 -0.242889144648E+04 0.76824E-03 -0.96664E-05 2265 0.477E-02 0.100E-01
DAV: 48 -0.242889141566E+04 0.30819E-04 -0.14393E-04 1905 0.910E-03 0.964E-02
DAV: 49 -0.242889123559E+04 0.18007E-03 -0.30691E-06 1518 0.137E-02 0.942E-02
DAV: 50 -0.242889110833E+04 0.12727E-03 -0.29063E-05 1725 0.109E-02 0.901E-02
DAV: 51 -0.242889092796E+04 0.18037E-03 -0.94304E-06 1455 0.140E-02 0.869E-02
DAV: 52 -0.242888765195E+04 0.32760E-02 -0.15514E-03 2706 0.212E-01 0.189E-01
DAV: 53 -0.242888872959E+04 -0.10776E-02 -0.19196E-03 1977 0.531E-02 0.134E-01
DAV: 54 -0.242888875223E+04 -0.22645E-04 -0.20503E-04 2004 0.133E-02 0.131E-01
DAV: 55 -0.242888875380E+04 -0.15614E-05 -0.35399E-06 1257 0.195E-03
35 F= -.24288888E+04 E0= -.24289043E+04 d E =-.530447E-03
trial-energy change: -0.000530 1 .order -0.001785 -0.002252 -0.001318
step: 0.5166(harm= 0.5166) dis= 0.00432 next Energy= -2428.890938 (dE=-0.271E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888843973E+04 0.31251E-03 -0.68912E-01 1704 0.989E-01 0.241E-01
DAV: 2 -0.242888865016E+04 -0.21043E-03 -0.16785E-02 2040 0.153E-01 0.167E-01
DAV: 3 -0.242888709734E+04 0.15528E-02 -0.25574E-03 2049 0.749E-02 0.187E-01
DAV: 4 -0.242888774492E+04 -0.64758E-03 -0.76172E-04 1959 0.330E-02 0.175E-01
DAV: 5 -0.242888888774E+04 -0.11428E-02 -0.89843E-04 2589 0.707E-02 0.121E-01
DAV: 6 -0.242889027078E+04 -0.13830E-02 -0.29856E-03 2499 0.117E-01 0.117E-01
DAV: 7 -0.242889091579E+04 -0.64501E-03 -0.20736E-03 2049 0.618E-02 0.149E-01
DAV: 8 -0.242889105338E+04 -0.13759E-03 -0.20383E-04 2049 0.189E-02 0.154E-01
DAV: 9 -0.242889094350E+04 0.10988E-03 -0.34551E-05 1977 0.126E-02 0.166E-01
DAV: 10 -0.242889286335E+04 -0.19199E-02 -0.86090E-04 2616 0.162E-01 0.161E-01
DAV: 11 -0.242889404423E+04 -0.11809E-02 -0.28480E-03 2022 0.684E-02 0.202E-01
DAV: 12 -0.242889245209E+04 0.15921E-02 -0.67894E-04 2175 0.886E-02 0.192E-01
DAV: 13 -0.242889009581E+04 0.23563E-02 -0.34175E-03 2625 0.177E-01 0.129E-01
DAV: 14 -0.242888853553E+04 0.15603E-02 -0.54725E-03 2382 0.143E-01 0.145E-01
DAV: 15 -0.242888683502E+04 0.17005E-02 -0.23227E-03 2103 0.912E-02 0.211E-01
DAV: 16 -0.242888592662E+04 0.90840E-03 -0.90616E-04 2049 0.434E-02 0.240E-01
DAV: 17 -0.242888612158E+04 -0.19496E-03 -0.13756E-04 2013 0.136E-02 0.228E-01
DAV: 18 -0.242888612469E+04 -0.31059E-05 -0.42207E-06 1086 0.211E-03
36 F= -.24288861E+04 E0= -.24289097E+04 d E =0.209866E-02
curvature: -2.11 expect dE=-0.364E-01 dE for cont linesearch -0.586E-05
trial: gam= 1.16509 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.488E-03 (trialstep = 0.175E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888768575E+04 -0.15642E-02 -0.33616E-01 1704 0.689E-01 0.240E-01
DAV: 2 -0.242888475015E+04 0.29356E-02 -0.13593E-02 2148 0.147E-01 0.291E-01
DAV: 3 -0.242888461672E+04 0.13343E-03 -0.23966E-03 1950 0.465E-02 0.282E-01
DAV: 4 -0.242888436692E+04 0.24980E-03 -0.11508E-04 2013 0.121E-02 0.282E-01
DAV: 5 -0.242888754406E+04 -0.31771E-02 -0.25234E-03 2238 0.855E-02 0.215E-01
DAV: 6 -0.242889161449E+04 -0.40704E-02 -0.33973E-03 2265 0.154E-01 0.380E-01
DAV: 7 -0.242889431124E+04 -0.26968E-02 -0.32972E-03 2328 0.188E-01 0.474E-01
DAV: 8 -0.242889574368E+04 -0.14324E-02 -0.45307E-03 2049 0.114E-01 0.504E-01
DAV: 9 -0.242889519037E+04 0.55331E-03 -0.21125E-03 2031 0.612E-02 0.430E-01
DAV: 10 -0.242889479027E+04 0.40010E-03 -0.23975E-04 2175 0.314E-02 0.412E-01
DAV: 11 -0.242889484687E+04 -0.56607E-04 -0.11360E-04 1950 0.126E-02 0.423E-01
DAV: 12 -0.242889472287E+04 0.12401E-03 -0.71103E-06 1464 0.743E-03 0.418E-01
DAV: 13 -0.242889341323E+04 0.13096E-02 -0.69735E-04 2679 0.905E-02 0.370E-01
DAV: 14 -0.242889269991E+04 0.71332E-03 -0.25769E-03 2328 0.885E-02 0.300E-01
DAV: 15 -0.242889291041E+04 -0.21050E-03 -0.12843E-03 2175 0.751E-02 0.263E-01
DAV: 16 -0.242889318273E+04 -0.27232E-03 -0.78902E-04 2022 0.335E-02 0.253E-01
DAV: 17 -0.242889282591E+04 0.35681E-03 -0.16661E-04 2094 0.198E-02 0.228E-01
DAV: 18 -0.242889098177E+04 0.18441E-02 -0.20176E-03 2301 0.171E-01 0.187E-01
DAV: 19 -0.242888804265E+04 0.29391E-02 -0.50698E-03 2256 0.232E-01 0.366E-01
DAV: 20 -0.242888844769E+04 -0.40504E-03 -0.58143E-03 1932 0.748E-02 0.342E-01
DAV: 21 -0.242888833360E+04 0.11409E-03 -0.21434E-04 2112 0.155E-02 0.348E-01
DAV: 22 -0.242888867415E+04 -0.34055E-03 -0.11928E-05 1500 0.125E-02 0.332E-01
DAV: 23 -0.242889029324E+04 -0.16191E-02 -0.15511E-03 2427 0.113E-01 0.200E-01
DAV: 24 -0.242889073600E+04 -0.44276E-03 -0.20306E-03 2040 0.532E-02 0.172E-01
DAV: 25 -0.242889064118E+04 0.94813E-04 -0.27980E-04 2031 0.221E-02 0.158E-01
DAV: 26 -0.242889041652E+04 0.22466E-03 -0.13665E-04 2382 0.328E-02 0.133E-01
DAV: 27 -0.242889061446E+04 -0.19794E-03 -0.48052E-04 2103 0.457E-02 0.108E-01
DAV: 28 -0.242889084053E+04 -0.22606E-03 -0.28288E-04 2229 0.482E-02 0.102E-01
DAV: 29 -0.242889091372E+04 -0.73197E-04 -0.35919E-04 1986 0.223E-02 0.832E-02
DAV: 30 -0.242889091803E+04 -0.43098E-05 -0.27689E-05 1572 0.535E-03
37 F= -.24288909E+04 E0= -.24289023E+04 d E =-.479334E-02
trial-energy change: -0.004793 1 .order -0.001213 -0.003110 0.000684
step: 0.1701(harm= 0.1434) dis= 0.00195 next Energy= -2428.890927 (dE=-0.480E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889092036E+04 -0.66417E-05 -0.25782E-04 1770 0.195E-02 0.843E-02
DAV: 2 -0.242889072273E+04 0.19763E-03 -0.33507E-04 2211 0.282E-02 0.443E-02
DAV: 3 -0.242889057127E+04 0.15146E-03 -0.24876E-04 2256 0.292E-02 0.400E-02
DAV: 4 -0.242889048856E+04 0.82712E-04 -0.21920E-04 2076 0.197E-02 0.317E-02
DAV: 5 -0.242889040245E+04 0.86111E-04 -0.37534E-05 1743 0.155E-02 0.319E-02
DAV: 6 -0.242889057754E+04 -0.17509E-03 -0.30073E-05 2067 0.281E-02 0.331E-02
DAV: 7 -0.242889076050E+04 -0.18297E-03 -0.20693E-04 2247 0.385E-02 0.308E-02
DAV: 8 -0.242889116415E+04 -0.40364E-03 -0.49563E-04 2418 0.796E-02 0.372E-02
DAV: 9 -0.242888944406E+04 0.17201E-02 -0.18558E-03 2679 0.217E-01 0.954E-02
DAV: 10 -0.242889141664E+04 -0.19726E-02 -0.69824E-04 2967 0.264E-01 0.555E-02
DAV: 11 -0.242889163573E+04 -0.21909E-03 -0.19275E-03 2004 0.285E-02 0.842E-02
DAV: 12 -0.242889161680E+04 0.18932E-04 -0.87511E-05 2004 0.996E-03 0.688E-02
DAV: 13 -0.242889319772E+04 -0.15809E-02 -0.60736E-04 2607 0.128E-01 0.102E-01
DAV: 14 -0.242889200432E+04 0.11934E-02 -0.37854E-04 2337 0.880E-02 0.894E-02
DAV: 15 -0.242889147250E+04 0.53182E-03 -0.39324E-04 2553 0.536E-02 0.710E-02
DAV: 16 -0.242889099649E+04 0.47601E-03 -0.53715E-04 2337 0.652E-02 0.581E-02
DAV: 17 -0.242888953651E+04 0.14600E-02 -0.14978E-03 2616 0.181E-01 0.964E-02
DAV: 18 -0.242889157786E+04 -0.20414E-02 -0.20006E-03 2625 0.263E-01 0.537E-02
DAV: 19 -0.242889503941E+04 -0.34616E-02 -0.78888E-03 2508 0.221E-01 0.155E-01
DAV: 20 -0.242889683538E+04 -0.17960E-02 -0.62719E-03 2004 0.856E-02 0.231E-01
DAV: 21 -0.242889499125E+04 0.18441E-02 -0.60478E-04 2103 0.710E-02 0.213E-01
DAV: 22 -0.242889509638E+04 -0.10513E-03 -0.33281E-04 1815 0.147E-02 0.198E-01
DAV: 23 -0.242889504280E+04 0.53577E-04 -0.73705E-06 1473 0.332E-03 0.197E-01
DAV: 24 -0.242889499613E+04 0.46668E-04 -0.34020E-06 1041 0.257E-03 0.196E-01
DAV: 25 -0.242889476735E+04 0.22878E-03 -0.48691E-06 1410 0.101E-02 0.191E-01
DAV: 26 -0.242889123888E+04 0.35285E-02 -0.24866E-03 2985 0.207E-01 0.109E-01
DAV: 27 -0.242888962280E+04 0.16161E-02 -0.85845E-03 2400 0.229E-01 0.907E-02
DAV: 28 -0.242888717389E+04 0.24489E-02 -0.92730E-03 2373 0.196E-01 0.211E-01
DAV: 29 -0.242888850012E+04 -0.13262E-02 -0.46109E-03 1959 0.730E-02 0.148E-01
DAV: 30 -0.242888813104E+04 0.36908E-03 -0.10115E-04 1905 0.183E-02 0.166E-01
DAV: 31 -0.242888875231E+04 -0.62128E-03 -0.80953E-05 2265 0.294E-02 0.133E-01
DAV: 32 -0.242888874029E+04 0.12026E-04 -0.91447E-05 1824 0.799E-03 0.135E-01
DAV: 33 -0.242888823597E+04 0.50432E-03 -0.21746E-05 1680 0.208E-02 0.162E-01
DAV: 34 -0.242888729803E+04 0.93794E-03 -0.13559E-04 2166 0.317E-02 0.209E-01
DAV: 35 -0.242888725917E+04 0.38862E-04 -0.10180E-04 1860 0.867E-03 0.204E-01
DAV: 36 -0.242888731756E+04 -0.58386E-04 -0.10596E-06 1104 0.273E-03 0.200E-01
DAV: 37 -0.242888726501E+04 0.52547E-04 -0.85435E-07 978 0.187E-03 0.203E-01
DAV: 38 -0.242888730815E+04 -0.43142E-04 -0.14358E-07 960 0.160E-03 0.201E-01
DAV: 39 -0.242888714322E+04 0.16493E-03 -0.15497E-06 1293 0.536E-03 0.209E-01
DAV: 40 -0.242888686145E+04 0.28177E-03 -0.10110E-05 1464 0.886E-03 0.222E-01
DAV: 41 -0.242888682394E+04 0.37516E-04 -0.11321E-05 1113 0.306E-03 0.221E-01
DAV: 42 -0.242888666590E+04 0.15804E-03 -0.28493E-06 1284 0.485E-03 0.228E-01
DAV: 43 -0.242888678070E+04 -0.11481E-03 -0.15785E-06 1104 0.369E-03 0.222E-01
DAV: 44 -0.242888684514E+04 -0.64436E-04 -0.59199E-07 978 0.199E-03 0.220E-01
DAV: 45 -0.242888676311E+04 0.82025E-04 -0.58110E-07 924 0.279E-03 0.224E-01
DAV: 46 -0.242888710443E+04 -0.34132E-03 -0.71252E-06 1437 0.103E-02 0.208E-01
DAV: 47 -0.242888781996E+04 -0.71553E-03 -0.83788E-05 2058 0.244E-02 0.173E-01
DAV: 48 -0.242888689573E+04 0.92423E-03 -0.71255E-05 2040 0.318E-02 0.222E-01
DAV: 49 -0.242888594086E+04 0.95486E-03 -0.13761E-04 2157 0.263E-02 0.259E-01
DAV: 50 -0.242888713704E+04 -0.11962E-02 -0.15992E-04 2184 0.361E-02 0.203E-01
DAV: 51 -0.242888761921E+04 -0.48217E-03 -0.10414E-04 2103 0.164E-02 0.184E-01
DAV: 52 -0.242888798037E+04 -0.36116E-03 -0.60996E-05 2121 0.154E-02 0.168E-01
DAV: 53 -0.242888809523E+04 -0.11486E-03 -0.31483E-05 1707 0.701E-03 0.165E-01
DAV: 54 -0.242888808374E+04 0.11489E-04 -0.20390E-06 1005 0.169E-03 0.166E-01
DAV: 55 -0.242888833623E+04 -0.25248E-03 -0.53153E-06 1482 0.113E-02 0.150E-01
DAV: 56 -0.242888963695E+04 -0.13007E-02 -0.55496E-04 2742 0.856E-02 0.684E-02
DAV: 57 -0.242888960707E+04 0.29877E-04 -0.48903E-04 1932 0.213E-02 0.889E-02
DAV: 58 -0.242888987053E+04 -0.26346E-03 -0.35195E-05 2031 0.237E-02 0.696E-02
DAV: 59 -0.242888986827E+04 0.22640E-05 -0.50187E-05 1905 0.581E-03
38 F= -.24288899E+04 E0= -.24289058E+04 d E =-.374358E-02
curvature: -0.15 expect dE=-0.154E-02 dE for cont linesearch -0.142E-05
trial: gam= 0.23699 g(F)= 0.993E-02 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.174E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889047228E+04 -0.60175E-03 -0.56649E-02 1842 0.293E-01 0.154E-01
DAV: 2 -0.242888881248E+04 0.16598E-02 -0.51276E-03 2166 0.105E-01 0.186E-01
DAV: 3 -0.242888928795E+04 -0.47547E-03 -0.14893E-03 1941 0.381E-02 0.176E-01
DAV: 4 -0.242889030623E+04 -0.10183E-02 -0.17551E-03 2679 0.648E-02 0.111E-01
DAV: 5 -0.242889125828E+04 -0.95205E-03 -0.22596E-03 2094 0.743E-02 0.126E-01
DAV: 6 -0.242889176104E+04 -0.50275E-03 -0.93972E-04 2148 0.492E-02 0.137E-01
DAV: 7 -0.242889204802E+04 -0.28698E-03 -0.45659E-04 2004 0.380E-02 0.150E-01
DAV: 8 -0.242889224849E+04 -0.20048E-03 -0.93415E-05 2202 0.382E-02 0.145E-01
DAV: 9 -0.242889243830E+04 -0.18981E-03 -0.16624E-04 2301 0.440E-02 0.135E-01
DAV: 10 -0.242889273552E+04 -0.29722E-03 -0.21896E-04 2265 0.579E-02 0.131E-01
DAV: 11 -0.242889309692E+04 -0.36140E-03 -0.75406E-04 2040 0.461E-02 0.162E-01
DAV: 12 -0.242889309665E+04 0.26528E-06 -0.17962E-04 1959 0.145E-02 0.168E-01
DAV: 13 -0.242889299603E+04 0.10063E-03 -0.12821E-05 1491 0.946E-03 0.158E-01
DAV: 14 -0.242889172813E+04 0.12679E-02 -0.11940E-03 3012 0.149E-01 0.109E-01
DAV: 15 -0.242889141693E+04 0.31119E-03 -0.29671E-03 2040 0.775E-02 0.944E-02
DAV: 16 -0.242889086819E+04 0.54875E-03 -0.51033E-04 2427 0.592E-02 0.125E-01
DAV: 17 -0.242889091043E+04 -0.42242E-04 -0.50816E-04 1914 0.224E-02 0.107E-01
DAV: 18 -0.242889080710E+04 0.10333E-03 -0.48173E-06 1500 0.731E-03 0.116E-01
DAV: 19 -0.242889094208E+04 -0.13498E-03 -0.81332E-06 1500 0.106E-02 0.101E-01
DAV: 20 -0.242889041080E+04 0.53128E-03 -0.29019E-04 2634 0.407E-02 0.122E-01
DAV: 21 -0.242889037841E+04 0.32391E-04 -0.22973E-04 1950 0.146E-02 0.121E-01
DAV: 22 -0.242889036426E+04 0.14147E-04 -0.41264E-06 1122 0.237E-03 0.122E-01
DAV: 23 -0.242889026515E+04 0.99114E-04 -0.10931E-06 1374 0.480E-03 0.127E-01
DAV: 24 -0.242888994787E+04 0.31728E-03 -0.29831E-05 1806 0.139E-02 0.148E-01
DAV: 25 -0.242888996623E+04 -0.18361E-04 -0.18867E-05 1518 0.409E-03 0.144E-01
DAV: 26 -0.242889033534E+04 -0.36912E-03 -0.47085E-05 1950 0.156E-02 0.124E-01
DAV: 27 -0.242889026375E+04 0.71588E-04 -0.16434E-05 1482 0.568E-03 0.129E-01
DAV: 28 -0.242889048283E+04 -0.21908E-03 -0.17270E-05 1626 0.116E-02 0.119E-01
DAV: 29 -0.242889114687E+04 -0.66404E-03 -0.19759E-04 2184 0.351E-02 0.122E-01
DAV: 30 -0.242889143655E+04 -0.28968E-03 -0.16919E-04 2022 0.183E-02 0.138E-01
DAV: 31 -0.242889143557E+04 0.97082E-06 -0.56453E-05 1833 0.750E-03
39 F= -.24288914E+04 E0= -.24289078E+04 d E =-.156731E-02
trial-energy change: -0.001567 1 .order -0.001368 -0.001773 -0.000963
step: 0.2417(harm= 0.3805) dis= 0.00119 next Energy= -2428.891635 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889175380E+04 -0.31725E-03 -0.86336E-03 1716 0.112E-01 0.139E-01
DAV: 2 -0.242889104080E+04 0.71299E-03 -0.11190E-03 2112 0.461E-02 0.931E-02
DAV: 3 -0.242889012267E+04 0.91813E-03 -0.44883E-04 2319 0.483E-02 0.134E-01
DAV: 4 -0.242889140964E+04 -0.12870E-02 -0.15127E-03 2553 0.742E-02 0.109E-01
DAV: 5 -0.242889183432E+04 -0.42467E-03 -0.14632E-03 2373 0.584E-02 0.621E-02
DAV: 6 -0.242889206956E+04 -0.23524E-03 -0.55611E-04 2067 0.306E-02 0.637E-02
DAV: 7 -0.242889217481E+04 -0.10525E-03 -0.57281E-05 1941 0.178E-02 0.526E-02
DAV: 8 -0.242889254894E+04 -0.37413E-03 -0.28774E-04 2589 0.688E-02 0.392E-02
DAV: 9 -0.242889293480E+04 -0.38585E-03 -0.88988E-04 2283 0.650E-02 0.557E-02
DAV: 10 -0.242889279837E+04 0.13642E-03 -0.41031E-04 2013 0.323E-02 0.609E-02
DAV: 11 -0.242889272976E+04 0.68613E-04 -0.59488E-05 1968 0.129E-02 0.571E-02
DAV: 12 -0.242889248549E+04 0.24427E-03 -0.70458E-05 2427 0.397E-02 0.539E-02
DAV: 13 -0.242889159760E+04 0.88789E-03 -0.84159E-04 2661 0.120E-01 0.800E-02
DAV: 14 -0.242888883059E+04 0.27670E-02 -0.31544E-03 2427 0.156E-01 0.221E-01
DAV: 15 -0.242889175980E+04 -0.29292E-02 -0.33625E-03 2328 0.172E-01 0.602E-02
DAV: 16 -0.242889219757E+04 -0.43777E-03 -0.19251E-03 2058 0.579E-02 0.397E-02
DAV: 17 -0.242889230605E+04 -0.10848E-03 -0.40100E-04 2022 0.238E-02 0.408E-02
DAV: 18 -0.242889240192E+04 -0.95872E-04 -0.24722E-05 1851 0.180E-02 0.407E-02
DAV: 19 -0.242889239345E+04 0.84681E-05 -0.32725E-05 1689 0.588E-03
40 F= -.24288924E+04 E0= -.24289045E+04 d E =-.252519E-02
curvature: -0.18 expect dE=-0.931E-03 dE for cont linesearch -0.146E-03
ZBRENT: increasing intervall
opt : 0.3772 next Energy= -2428.892667 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889263379E+04 -0.23187E-03 -0.34529E-02 1722 0.225E-01 0.828E-02
DAV: 2 -0.242889255776E+04 0.76031E-04 -0.12235E-03 2148 0.464E-02 0.479E-02
DAV: 3 -0.242889243537E+04 0.12240E-03 -0.44409E-04 2040 0.282E-02 0.431E-02
DAV: 4 -0.242889233227E+04 0.10310E-03 -0.16911E-04 2148 0.204E-02 0.355E-02
DAV: 5 -0.242889225483E+04 0.77443E-04 -0.54036E-05 1950 0.134E-02 0.365E-02
DAV: 6 -0.242889243753E+04 -0.18270E-03 -0.43964E-05 2112 0.269E-02 0.360E-02
DAV: 7 -0.242889273978E+04 -0.30225E-03 -0.40791E-04 2490 0.645E-02 0.345E-02
DAV: 8 -0.242889304375E+04 -0.30397E-03 -0.82773E-04 2283 0.574E-02 0.437E-02
DAV: 9 -0.242889310239E+04 -0.58641E-04 -0.44312E-04 1887 0.205E-02 0.506E-02
DAV: 10 -0.242889353821E+04 -0.43582E-03 -0.14853E-04 2391 0.564E-02 0.579E-02
DAV: 11 -0.242889253373E+04 0.10045E-02 -0.63407E-04 2517 0.139E-01 0.727E-02
DAV: 12 -0.242889153177E+04 0.10020E-02 -0.21457E-03 2337 0.119E-01 0.121E-01
DAV: 13 -0.242889191257E+04 -0.38080E-03 -0.13431E-03 1932 0.372E-02 0.698E-02
DAV: 14 -0.242889253105E+04 -0.61848E-03 -0.36384E-04 2706 0.944E-02 0.298E-02
DAV: 15 -0.242889315249E+04 -0.62143E-03 -0.15492E-03 2355 0.117E-01 0.426E-02
DAV: 16 -0.242889363185E+04 -0.47937E-03 -0.22089E-03 2004 0.569E-02 0.727E-02
DAV: 17 -0.242889383469E+04 -0.20284E-03 -0.23542E-04 2049 0.245E-02 0.844E-02
DAV: 18 -0.242889401251E+04 -0.17782E-03 -0.54939E-05 1968 0.186E-02 0.907E-02
DAV: 19 -0.242889417437E+04 -0.16186E-03 -0.39261E-05 1887 0.161E-02 0.966E-02
DAV: 20 -0.242889431212E+04 -0.13775E-03 -0.32550E-05 1824 0.133E-02 0.103E-01
DAV: 21 -0.242889428962E+04 0.22494E-04 -0.21550E-05 1437 0.494E-03 0.104E-01
DAV: 22 -0.242889416128E+04 0.12834E-03 -0.44231E-06 1428 0.104E-02 0.103E-01
DAV: 23 -0.242889370361E+04 0.45767E-03 -0.10619E-04 2301 0.411E-02 0.953E-02
DAV: 24 -0.242889335166E+04 0.35195E-03 -0.29837E-04 2274 0.415E-02 0.837E-02
DAV: 25 -0.242889301042E+04 0.34124E-03 -0.23386E-04 2292 0.501E-02 0.783E-02
DAV: 26 -0.242889266835E+04 0.34207E-03 -0.29957E-04 2283 0.608E-02 0.795E-02
DAV: 27 -0.242889250704E+04 0.16131E-03 -0.64632E-04 2022 0.456E-02 0.668E-02
DAV: 28 -0.242889244324E+04 0.63797E-04 -0.15238E-04 2022 0.198E-02 0.639E-02
DAV: 29 -0.242889243192E+04 0.11324E-04 -0.30175E-05 1527 0.589E-03 0.611E-02
DAV: 30 -0.242889234686E+04 0.85060E-04 -0.23886E-06 1500 0.133E-02 0.677E-02
DAV: 31 -0.242889208139E+04 0.26547E-03 -0.89567E-05 2220 0.347E-02 0.875E-02
DAV: 32 -0.242889233349E+04 -0.25210E-03 -0.55280E-05 2175 0.327E-02 0.619E-02
DAV: 33 -0.242889257382E+04 -0.24033E-03 -0.13157E-04 2373 0.412E-02 0.474E-02
DAV: 34 -0.242889299126E+04 -0.41745E-03 -0.42653E-04 2364 0.842E-02 0.379E-02
DAV: 35 -0.242889329628E+04 -0.30502E-03 -0.96301E-04 2049 0.447E-02 0.569E-02
DAV: 36 -0.242889331616E+04 -0.19879E-04 -0.22724E-04 1896 0.147E-02 0.652E-02
DAV: 37 -0.242889331154E+04 0.46220E-05 -0.23346E-06 1122 0.175E-03
41 F= -.24288933E+04 E0= -.24289035E+04 d E =-.344327E-02
curvature: -0.35 expect dE=-0.262E-02 dE for cont linesearch -0.282E-06
trial: gam= 0.62444 g(F)= 0.757E-02 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.148E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889440126E+04 -0.10851E-02 -0.72167E-02 1704 0.318E-01 0.129E-01
DAV: 2 -0.242889411034E+04 0.29092E-03 -0.25663E-03 2157 0.723E-02 0.684E-02
DAV: 3 -0.242889382659E+04 0.28375E-03 -0.12526E-03 2058 0.499E-02 0.608E-02
DAV: 4 -0.242889361851E+04 0.20809E-03 -0.49846E-04 2193 0.328E-02 0.450E-02
DAV: 5 -0.242889333614E+04 0.28236E-03 -0.11092E-04 2067 0.312E-02 0.442E-02
DAV: 6 -0.242889346844E+04 -0.13229E-03 -0.10652E-04 1977 0.162E-02 0.447E-02
DAV: 7 -0.242889359087E+04 -0.12244E-03 -0.34542E-05 1851 0.176E-02 0.417E-02
DAV: 8 -0.242889456730E+04 -0.97643E-03 -0.20747E-03 2796 0.122E-01 0.110E-01
DAV: 9 -0.242889543374E+04 -0.86643E-03 -0.25631E-03 2049 0.750E-02 0.173E-01
DAV: 10 -0.242889513614E+04 0.29760E-03 -0.60083E-04 2040 0.379E-02 0.200E-01
DAV: 11 -0.242889405141E+04 0.10847E-02 -0.74596E-04 2661 0.851E-02 0.143E-01
DAV: 12 -0.242889147250E+04 0.25789E-02 -0.34510E-03 2742 0.208E-01 0.146E-01
DAV: 13 -0.242889273408E+04 -0.12616E-02 -0.41498E-03 1968 0.741E-02 0.826E-02
DAV: 14 -0.242889329389E+04 -0.55981E-03 -0.61680E-04 2724 0.633E-02 0.597E-02
DAV: 15 -0.242889399675E+04 -0.70286E-03 -0.10467E-03 2598 0.863E-02 0.807E-02
DAV: 16 -0.242889435795E+04 -0.36120E-03 -0.93674E-04 2049 0.435E-02 0.108E-01
DAV: 17 -0.242889468237E+04 -0.32441E-03 -0.23101E-04 2337 0.302E-02 0.133E-01
DAV: 18 -0.242889480055E+04 -0.11819E-03 -0.13029E-04 1995 0.162E-02 0.146E-01
DAV: 19 -0.242889488728E+04 -0.86732E-04 -0.59207E-06 1455 0.886E-03 0.148E-01
DAV: 20 -0.242889482447E+04 0.62811E-04 -0.95582E-06 1419 0.629E-03 0.150E-01
DAV: 21 -0.242889486020E+04 -0.35728E-04 -0.56074E-07 1005 0.321E-03 0.151E-01
DAV: 22 -0.242889488388E+04 -0.23682E-04 -0.28317E-06 996 0.239E-03 0.153E-01
DAV: 23 -0.242889480391E+04 0.79968E-04 -0.20597E-06 1329 0.728E-03 0.154E-01
DAV: 24 -0.242889513748E+04 -0.33357E-03 -0.79147E-06 1635 0.279E-02 0.160E-01
DAV: 25 -0.242889509872E+04 0.38764E-04 -0.32457E-05 1743 0.476E-03 0.165E-01
DAV: 26 -0.242889512639E+04 -0.27671E-04 -0.25086E-06 1059 0.244E-03 0.164E-01
DAV: 27 -0.242889430228E+04 0.82411E-03 -0.20763E-04 2607 0.695E-02 0.147E-01
DAV: 28 -0.242889414741E+04 0.15487E-03 -0.53068E-04 1977 0.263E-02 0.132E-01
DAV: 29 -0.242889382123E+04 0.32618E-03 -0.87673E-05 2301 0.356E-02 0.124E-01
DAV: 30 -0.242889380036E+04 0.20870E-04 -0.21924E-04 1959 0.145E-02 0.107E-01
DAV: 31 -0.242889385759E+04 -0.57236E-04 -0.38336E-06 1293 0.631E-03 0.108E-01
DAV: 32 -0.242889421092E+04 -0.35333E-03 -0.13586E-04 2256 0.368E-02 0.126E-01
DAV: 33 -0.242889399218E+04 0.21874E-03 -0.94050E-05 2058 0.258E-02 0.142E-01
DAV: 34 -0.242889409249E+04 -0.10031E-03 -0.58829E-06 1401 0.117E-02 0.138E-01
DAV: 35 -0.242889410680E+04 -0.14313E-04 -0.10936E-05 1365 0.320E-03 0.139E-01
DAV: 36 -0.242889421307E+04 -0.10626E-03 -0.23398E-06 1491 0.121E-02 0.138E-01
DAV: 37 -0.242889481902E+04 -0.60595E-03 -0.22300E-04 2517 0.637E-02 0.140E-01
DAV: 38 -0.242889482384E+04 -0.48151E-05 -0.29415E-04 1914 0.128E-02 0.148E-01
DAV: 39 -0.242889594034E+04 -0.11165E-02 -0.32558E-04 2697 0.872E-02 0.162E-01
DAV: 40 -0.242889625044E+04 -0.31010E-03 -0.68625E-04 1968 0.255E-02 0.182E-01
DAV: 41 -0.242889615020E+04 0.10024E-03 -0.58980E-05 1869 0.932E-03 0.188E-01
DAV: 42 -0.242889603482E+04 0.11538E-03 -0.51190E-06 1383 0.725E-03 0.185E-01
DAV: 43 -0.242889598496E+04 0.49863E-04 -0.10583E-05 1275 0.446E-03 0.182E-01
DAV: 44 -0.242889591338E+04 0.71580E-04 -0.72590E-06 1095 0.467E-03 0.176E-01
DAV: 45 -0.242889600145E+04 -0.88077E-04 -0.50865E-06 1257 0.628E-03 0.173E-01
DAV: 46 -0.242889564629E+04 0.35517E-03 -0.57444E-05 2076 0.294E-02 0.191E-01
DAV: 47 -0.242889434271E+04 0.13036E-02 -0.67449E-04 2634 0.103E-01 0.179E-01
DAV: 48 -0.242889481485E+04 -0.47214E-03 -0.40527E-04 1950 0.346E-02 0.170E-01
DAV: 49 -0.242889503486E+04 -0.22001E-03 -0.66323E-05 1995 0.193E-02 0.179E-01
DAV: 50 -0.242889489558E+04 0.13928E-03 -0.33236E-05 1797 0.112E-02 0.179E-01
DAV: 51 -0.242889495822E+04 -0.62644E-04 -0.10590E-06 1248 0.578E-03 0.178E-01
DAV: 52 -0.242889614662E+04 -0.11884E-02 -0.36656E-04 2742 0.858E-02 0.210E-01
DAV: 53 -0.242889618738E+04 -0.40758E-04 -0.57321E-04 1905 0.179E-02 0.232E-01
DAV: 54 -0.242889574758E+04 0.43980E-03 -0.28759E-05 1860 0.271E-02 0.223E-01
DAV: 55 -0.242889551770E+04 0.22989E-03 -0.13720E-04 1941 0.179E-02 0.209E-01
DAV: 56 -0.242889574679E+04 -0.22909E-03 -0.29147E-05 1842 0.139E-02 0.212E-01
DAV: 57 -0.242889251815E+04 0.32286E-02 -0.24898E-03 2760 0.258E-01 0.234E-01
DAV: 58 -0.242889255244E+04 -0.34291E-04 -0.52842E-03 1968 0.594E-02 0.193E-01
DAV: 59 -0.242889273686E+04 -0.18442E-03 -0.19744E-04 2004 0.170E-02 0.176E-01
DAV: 60 -0.242889318053E+04 -0.44367E-03 -0.63843E-05 2175 0.371E-02 0.155E-01
DAV: 61 -0.242889340443E+04 -0.22390E-03 -0.23873E-04 1959 0.207E-02 0.166E-01
DAV: 62 -0.242889380965E+04 -0.40522E-03 -0.89445E-05 2382 0.482E-02 0.151E-01
DAV: 63 -0.242889391284E+04 -0.10319E-03 -0.29686E-04 1914 0.144E-02 0.188E-01
DAV: 64 -0.242889390251E+04 0.10331E-04 -0.10366E-05 1482 0.701E-03 0.198E-01
DAV: 65 -0.242889388994E+04 0.12569E-04 -0.78594E-06 1203 0.346E-03 0.199E-01
DAV: 66 -0.242889391115E+04 -0.21213E-04 -0.10235E-06 915 0.215E-03 0.198E-01
DAV: 67 -0.242889414568E+04 -0.23453E-03 -0.13017E-05 1716 0.259E-02 0.194E-01
DAV: 68 -0.242889446749E+04 -0.32181E-03 -0.28718E-04 1977 0.196E-02 0.234E-01
DAV: 69 -0.242889449118E+04 -0.23687E-04 -0.27442E-05 1527 0.589E-03 0.239E-01
DAV: 70 -0.242889448656E+04 0.46153E-05 -0.11344E-06 996 0.117E-03
42 F= -.24288945E+04 E0= -.24289062E+04 d E =-.117502E-02
trial-energy change: -0.001175 1 .order -0.001013 -0.001641 -0.000384
step: 0.2491(harm= 0.2802) dis= 0.00139 next Energy= -2428.894518 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889451951E+04 -0.28329E-04 -0.18624E-03 1716 0.511E-02 0.242E-01
DAV: 2 -0.242889321682E+04 0.13027E-02 -0.47212E-03 2319 0.104E-01 0.126E-01
DAV: 3 -0.242889278527E+04 0.43155E-03 -0.40756E-03 2004 0.702E-02 0.132E-01
DAV: 4 -0.242889218364E+04 0.60163E-03 -0.16044E-03 2301 0.451E-02 0.937E-02
DAV: 5 -0.242889236876E+04 -0.18511E-03 -0.26126E-04 1959 0.165E-02 0.832E-02
DAV: 6 -0.242889365127E+04 -0.12825E-02 -0.24956E-03 2868 0.133E-01 0.104E-01
DAV: 7 -0.242889459865E+04 -0.94738E-03 -0.39672E-03 2058 0.868E-02 0.168E-01
DAV: 8 -0.242889475612E+04 -0.15747E-03 -0.67177E-04 1995 0.283E-02 0.188E-01
DAV: 9 -0.242889489958E+04 -0.14346E-03 -0.26105E-05 1761 0.140E-02 0.188E-01
DAV: 10 -0.242889496637E+04 -0.66792E-04 -0.36933E-05 1905 0.795E-03 0.193E-01
DAV: 11 -0.242889443729E+04 0.52909E-03 -0.11199E-04 2337 0.483E-02 0.197E-01
DAV: 12 -0.242889321386E+04 0.12234E-02 -0.89617E-04 2427 0.107E-01 0.206E-01
DAV: 13 -0.242889305122E+04 0.16263E-03 -0.14514E-03 2004 0.411E-02 0.193E-01
DAV: 14 -0.242889308960E+04 -0.38375E-04 -0.12045E-04 1905 0.107E-02 0.182E-01
DAV: 15 -0.242889308498E+04 0.46205E-05 -0.23399E-06 1167 0.192E-03
43 F= -.24288931E+04 E0= -.24289082E+04 d E =0.226559E-03
curvature: -0.21 expect dE=-0.109E-02 dE for cont linesearch -0.704E-05
trial: gam= 0.59544 g(F)= 0.520E-02 g(S)= 0.000E+00 ort =-0.704E-03 (trialstep = 0.222E+00)
search vector abs. value= 0.960E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889380797E+04 -0.71837E-03 -0.43893E-02 1704 0.253E-01 0.188E-01
DAV: 2 -0.242889265099E+04 0.11570E-02 -0.46457E-03 2607 0.946E-02 0.157E-01
DAV: 3 -0.242889168677E+04 0.96422E-03 -0.25301E-03 2013 0.589E-02 0.161E-01
DAV: 4 -0.242889192824E+04 -0.24148E-03 -0.34156E-04 1932 0.210E-02 0.146E-01
DAV: 5 -0.242889342409E+04 -0.14958E-02 -0.11107E-03 2868 0.971E-02 0.112E-01
DAV: 6 -0.242889442853E+04 -0.10044E-02 -0.25627E-03 2229 0.891E-02 0.137E-01
DAV: 7 -0.242889480424E+04 -0.37571E-03 -0.95597E-04 2076 0.437E-02 0.164E-01
DAV: 8 -0.242889495418E+04 -0.14994E-03 -0.81522E-05 2166 0.191E-02 0.165E-01
DAV: 9 -0.242889549848E+04 -0.54430E-03 -0.12892E-04 2445 0.606E-02 0.162E-01
DAV: 10 -0.242889606374E+04 -0.56526E-03 -0.56366E-04 2202 0.523E-02 0.171E-01
DAV: 11 -0.242889519737E+04 0.86636E-03 -0.32328E-04 2364 0.741E-02 0.161E-01
DAV: 12 -0.242889304120E+04 0.21562E-02 -0.25612E-03 2886 0.179E-01 0.149E-01
DAV: 13 -0.242889264580E+04 0.39541E-03 -0.36703E-03 1995 0.654E-02 0.149E-01
DAV: 14 -0.242889154169E+04 0.11041E-02 -0.17990E-04 2391 0.505E-02 0.195E-01
DAV: 15 -0.242889241065E+04 -0.86896E-03 -0.30536E-04 2184 0.405E-02 0.141E-01
DAV: 16 -0.242889253354E+04 -0.12289E-03 -0.16906E-04 1941 0.143E-02 0.144E-01
DAV: 17 -0.242889311525E+04 -0.58171E-03 -0.96659E-05 2400 0.369E-02 0.123E-01
DAV: 18 -0.242889469796E+04 -0.15827E-02 -0.13188E-03 3039 0.164E-01 0.914E-02
DAV: 19 -0.242889524528E+04 -0.54733E-03 -0.29257E-03 2013 0.543E-02 0.120E-01
DAV: 20 -0.242889513458E+04 0.11070E-03 -0.16283E-04 1986 0.169E-02 0.125E-01
DAV: 21 -0.242889512224E+04 0.12338E-04 -0.12986E-05 1374 0.407E-03 0.125E-01
DAV: 22 -0.242889511166E+04 0.10586E-04 -0.11928E-06 1077 0.211E-03 0.127E-01
DAV: 23 -0.242889511710E+04 -0.54474E-05 -0.10773E-04 2022 0.126E-02 0.951E-02
DAV: 24 -0.242889541683E+04 -0.29973E-03 -0.11059E-04 2067 0.324E-02 0.736E-02
DAV: 25 -0.242889609676E+04 -0.67993E-03 -0.26621E-04 2229 0.608E-02 0.802E-02
DAV: 26 -0.242889667398E+04 -0.57722E-03 -0.58017E-04 2076 0.464E-02 0.997E-02
DAV: 27 -0.242889654671E+04 0.12727E-03 -0.24767E-04 1932 0.180E-02 0.104E-01
DAV: 28 -0.242889644780E+04 0.98907E-04 -0.92227E-06 1491 0.755E-03 0.102E-01
DAV: 29 -0.242889641755E+04 0.30248E-04 -0.11091E-05 1113 0.409E-03 0.996E-02
DAV: 30 -0.242889642748E+04 -0.99292E-05 -0.15203E-06 960 0.146E-03
44 F= -.24288964E+04 E0= -.24289059E+04 d E =-.334250E-02
trial-energy change: -0.003343 1 .order -0.000777 -0.001059 -0.000495
step: 0.2282(harm= 0.4156) dis= 0.00072 next Energy= -2428.896435 (dE=-0.335E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889650017E+04 -0.82612E-04 -0.38070E-05 1653 0.860E-03 0.989E-02
DAV: 2 -0.242889572413E+04 0.77604E-03 -0.11656E-03 2778 0.629E-02 0.715E-02
DAV: 3 -0.242889535971E+04 0.36442E-03 -0.14573E-03 2103 0.445E-02 0.642E-02
DAV: 4 -0.242889472225E+04 0.63746E-03 -0.36552E-04 2364 0.674E-02 0.459E-02
DAV: 5 -0.242889280907E+04 0.19132E-02 -0.12059E-03 2571 0.150E-01 0.101E-01
DAV: 6 -0.242889571313E+04 -0.29041E-02 -0.20242E-03 2625 0.262E-01 0.579E-02
DAV: 7 -0.242889607425E+04 -0.36112E-03 -0.23937E-03 1950 0.306E-02 0.761E-02
DAV: 8 -0.242889909319E+04 -0.30189E-02 -0.13726E-03 2886 0.175E-01 0.146E-01
DAV: 9 -0.242889796196E+04 0.11312E-02 -0.95111E-04 2067 0.614E-02 0.146E-01
DAV: 10 -0.242889779349E+04 0.16847E-03 -0.21527E-04 2130 0.174E-02 0.140E-01
DAV: 11 -0.242889766943E+04 0.12406E-03 -0.11358E-05 1536 0.988E-03 0.140E-01
DAV: 12 -0.242889628108E+04 0.13884E-02 -0.27395E-04 2580 0.853E-02 0.118E-01
DAV: 13 -0.242889437051E+04 0.19106E-02 -0.20132E-03 2544 0.166E-01 0.105E-01
DAV: 14 -0.242889373788E+04 0.63263E-03 -0.44262E-03 2076 0.104E-01 0.101E-01
DAV: 15 -0.242889392385E+04 -0.18597E-03 -0.13283E-03 1905 0.361E-02 0.937E-02
DAV: 16 -0.242889376821E+04 0.15564E-03 -0.10828E-05 1545 0.137E-02 0.995E-02
DAV: 17 -0.242889392805E+04 -0.15983E-03 -0.44059E-06 1500 0.135E-02 0.929E-02
DAV: 18 -0.242889405994E+04 -0.13189E-03 -0.13317E-05 1590 0.124E-02 0.892E-02
DAV: 19 -0.242889477771E+04 -0.71778E-03 -0.26974E-04 2679 0.852E-02 0.766E-02
DAV: 20 -0.242889535427E+04 -0.57655E-03 -0.10223E-03 2202 0.676E-02 0.837E-02
DAV: 21 -0.242889588306E+04 -0.52879E-03 -0.83195E-04 2157 0.534E-02 0.982E-02
DAV: 22 -0.242889590027E+04 -0.17209E-04 -0.30207E-04 1932 0.165E-02 0.993E-02
DAV: 23 -0.242889556264E+04 0.33762E-03 -0.32722E-05 1959 0.290E-02 0.942E-02
DAV: 24 -0.242889572938E+04 -0.16674E-03 -0.19520E-05 1770 0.141E-02 0.938E-02
DAV: 25 -0.242889620607E+04 -0.47669E-03 -0.75687E-05 2166 0.390E-02 0.104E-01
DAV: 26 -0.242889518923E+04 0.10168E-02 -0.20763E-04 2490 0.869E-02 0.918E-02
DAV: 27 -0.242889428328E+04 0.90594E-03 -0.11119E-03 2346 0.925E-02 0.888E-02
DAV: 28 -0.242889193937E+04 0.23439E-02 -0.20566E-03 2382 0.155E-01 0.180E-01
DAV: 29 -0.242889365892E+04 -0.17196E-02 -0.19541E-03 2085 0.931E-02 0.843E-02
DAV: 30 -0.242889387868E+04 -0.21975E-03 -0.32711E-04 2220 0.209E-02 0.792E-02
DAV: 31 -0.242889442207E+04 -0.54339E-03 -0.12681E-04 2706 0.583E-02 0.629E-02
DAV: 32 -0.242889553102E+04 -0.11089E-02 -0.10940E-03 2481 0.135E-01 0.715E-02
DAV: 33 -0.242889638324E+04 -0.85223E-03 -0.27552E-03 2049 0.719E-02 0.993E-02
DAV: 34 -0.242889688784E+04 -0.50460E-03 -0.60518E-04 2301 0.412E-02 0.115E-01
DAV: 35 -0.242889722337E+04 -0.33552E-03 -0.11424E-04 2013 0.238E-02 0.125E-01
DAV: 36 -0.242889731513E+04 -0.91760E-04 -0.71901E-05 2022 0.105E-02 0.130E-01
DAV: 37 -0.242889739085E+04 -0.75719E-04 -0.30996E-06 1302 0.504E-03 0.131E-01
DAV: 38 -0.242889763048E+04 -0.23963E-03 -0.94373E-06 1554 0.139E-02 0.136E-01
DAV: 39 -0.242889813918E+04 -0.50870E-03 -0.75680E-05 2103 0.277E-02 0.147E-01
DAV: 40 -0.242889859699E+04 -0.45781E-03 -0.14492E-04 2148 0.246E-02 0.160E-01
DAV: 41 -0.242889862035E+04 -0.23362E-04 -0.86489E-05 1869 0.915E-03 0.166E-01
DAV: 42 -0.242889860198E+04 0.18375E-04 -0.88564E-07 1005 0.132E-03 0.166E-01
DAV: 43 -0.242889851869E+04 0.83285E-04 -0.55951E-07 1167 0.384E-03 0.164E-01
DAV: 44 -0.242889872482E+04 -0.20612E-03 -0.18497E-06 1365 0.908E-03 0.167E-01
DAV: 45 -0.242889879248E+04 -0.67669E-04 -0.73014E-06 1338 0.346E-03 0.169E-01
DAV: 46 -0.242889870909E+04 0.83397E-04 -0.16153E-06 1131 0.377E-03 0.168E-01
DAV: 47 -0.242889856103E+04 0.14806E-03 -0.32609E-06 1374 0.672E-03 0.166E-01
DAV: 48 -0.242889831985E+04 0.24118E-03 -0.13803E-05 1527 0.117E-02 0.161E-01
DAV: 49 -0.242889816200E+04 0.15784E-03 -0.28561E-05 1824 0.929E-03 0.156E-01
DAV: 50 -0.242889816583E+04 -0.38292E-05 -0.97693E-06 1068 0.309E-03
45 F= -.24288982E+04 E0= -.24289069E+04 d E =-.508085E-02
curvature: -0.03 expect dE=-0.959E-04 dE for cont linesearch -0.128E-04
ZBRENT: increasing intervall
opt : 0.2415 next Energy= -2428.898192 (dE=-0.511E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889826336E+04 -0.10136E-03 -0.15713E-04 1851 0.157E-02 0.155E-01
DAV: 2 -0.242889660931E+04 0.16541E-02 -0.29985E-03 2850 0.101E-01 0.989E-02
DAV: 3 -0.242889604217E+04 0.56714E-03 -0.38494E-03 2058 0.669E-02 0.892E-02
DAV: 4 -0.242889540558E+04 0.63659E-03 -0.83394E-04 2166 0.601E-02 0.506E-02
DAV: 5 -0.242889437723E+04 0.10284E-02 -0.53596E-04 2535 0.101E-01 0.462E-02
DAV: 6 -0.242889133988E+04 0.30373E-02 -0.22068E-03 2400 0.179E-01 0.177E-01
DAV: 7 -0.242889811598E+04 -0.67761E-02 -0.68538E-03 2706 0.501E-01 0.123E-01
DAV: 8 -0.242889958343E+04 -0.14674E-02 -0.10956E-02 1959 0.675E-02 0.178E-01
DAV: 9 -0.242890030199E+04 -0.71856E-03 -0.19561E-04 2292 0.292E-02 0.190E-01
DAV: 10 -0.242890024064E+04 0.61357E-04 -0.88906E-05 1869 0.907E-03 0.195E-01
DAV: 11 -0.242890067920E+04 -0.43857E-03 -0.10631E-05 1545 0.158E-02 0.200E-01
DAV: 12 -0.242890076074E+04 -0.81534E-04 -0.29979E-05 1752 0.491E-03 0.204E-01
DAV: 13 -0.242890021180E+04 0.54894E-03 -0.16132E-05 1644 0.197E-02 0.198E-01
DAV: 14 -0.242889649581E+04 0.37160E-02 -0.14781E-03 2652 0.172E-01 0.151E-01
DAV: 15 -0.242889459763E+04 0.18982E-02 -0.45178E-03 2382 0.163E-01 0.140E-01
DAV: 16 -0.242889488565E+04 -0.28801E-03 -0.35158E-03 1923 0.541E-02 0.854E-02
DAV: 17 -0.242889499751E+04 -0.11186E-03 -0.36228E-05 1923 0.137E-02 0.809E-02
DAV: 18 -0.242889499618E+04 0.13285E-05 -0.20644E-05 1518 0.473E-03
46 F= -.24288950E+04 E0= -.24289063E+04 d E =-.191120E-02
curvature: -0.06 expect dE=-0.956E-04 dE for cont linesearch -0.280E-04
ZBRENT: increasing intervall
opt : 0.2682 next Energy= -2428.895056 (dE=-0.197E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889467069E+04 0.32682E-03 -0.61095E-04 2013 0.500E-02 0.997E-02
DAV: 2 -0.242889423469E+04 0.43600E-03 -0.16679E-03 2166 0.590E-02 0.692E-02
DAV: 3 -0.242889393701E+04 0.29767E-03 -0.91907E-04 2121 0.375E-02 0.713E-02
DAV: 4 -0.242889367758E+04 0.25943E-03 -0.17946E-04 2058 0.243E-02 0.713E-02
DAV: 5 -0.242889416133E+04 -0.48375E-03 -0.13787E-04 2400 0.388E-02 0.616E-02
DAV: 6 -0.242889517814E+04 -0.10168E-02 -0.13466E-03 2724 0.128E-01 0.616E-02
DAV: 7 -0.242889553853E+04 -0.36039E-03 -0.20500E-03 1977 0.406E-02 0.847E-02
DAV: 8 -0.242889605618E+04 -0.51765E-03 -0.11784E-04 2364 0.427E-02 0.909E-02
DAV: 9 -0.242889492033E+04 0.11358E-02 -0.65018E-04 2355 0.103E-01 0.115E-01
DAV: 10 -0.242889404599E+04 0.87434E-03 -0.11235E-03 2265 0.886E-02 0.151E-01
DAV: 11 -0.242889389827E+04 0.14772E-03 -0.92272E-04 2049 0.388E-02 0.153E-01
DAV: 12 -0.242889375776E+04 0.14051E-03 -0.11535E-04 2013 0.166E-02 0.157E-01
DAV: 13 -0.242889369407E+04 0.63689E-04 -0.19841E-05 1680 0.725E-03 0.160E-01
DAV: 14 -0.242889365411E+04 0.39966E-04 -0.22652E-06 1275 0.486E-03 0.167E-01
DAV: 15 -0.242889454361E+04 -0.88951E-03 -0.75801E-04 2193 0.988E-02 0.769E-02
DAV: 16 -0.242889546067E+04 -0.91705E-03 -0.12258E-03 2202 0.101E-01 0.871E-02
DAV: 17 -0.242889661383E+04 -0.11532E-02 -0.13498E-03 2193 0.957E-02 0.122E-01
DAV: 18 -0.242889680780E+04 -0.19398E-03 -0.13165E-03 1905 0.351E-02 0.102E-01
DAV: 19 -0.242889670863E+04 0.99177E-04 -0.98243E-06 1491 0.841E-03 0.100E-01
DAV: 20 -0.242889640503E+04 0.30360E-03 -0.27989E-05 1770 0.254E-02 0.100E-01
DAV: 21 -0.242889546326E+04 0.94176E-03 -0.28680E-04 2445 0.777E-02 0.903E-02
DAV: 22 -0.242889523927E+04 0.22400E-03 -0.65517E-04 2031 0.322E-02 0.815E-02
DAV: 23 -0.242889523283E+04 0.64346E-05 -0.13466E-04 1887 0.119E-02 0.920E-02
DAV: 24 -0.242889520605E+04 0.26785E-04 -0.20716E-06 1257 0.270E-03 0.902E-02
DAV: 25 -0.242889521593E+04 -0.98834E-05 -0.10055E-06 996 0.132E-03
47 F= -.24288952E+04 E0= -.24289063E+04 d E =-.213095E-02
curvature: -0.12 expect dE=-0.238E-03 dE for cont linesearch -0.407E-04
ZBRENT: increasing intervall
opt : 0.3216 next Energy= -2428.895291 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889532789E+04 -0.12184E-03 -0.25452E-03 1716 0.611E-02 0.932E-02
DAV: 2 -0.242889495157E+04 0.37631E-03 -0.55765E-04 2265 0.359E-02 0.575E-02
DAV: 3 -0.242889462742E+04 0.32416E-03 -0.54060E-04 2256 0.376E-02 0.587E-02
DAV: 4 -0.242889436516E+04 0.26225E-03 -0.37486E-04 2139 0.320E-02 0.510E-02
DAV: 5 -0.242889471512E+04 -0.34996E-03 -0.14441E-04 2157 0.352E-02 0.551E-02
DAV: 6 -0.242889525792E+04 -0.54279E-03 -0.48450E-04 2535 0.688E-02 0.548E-02
DAV: 7 -0.242889609693E+04 -0.83902E-03 -0.10430E-03 2373 0.886E-02 0.753E-02
DAV: 8 -0.242889524661E+04 0.85033E-03 -0.86054E-04 2139 0.869E-02 0.768E-02
DAV: 9 -0.242889104290E+04 0.42037E-02 -0.43703E-03 2850 0.267E-01 0.217E-01
DAV: 10 -0.242889369842E+04 -0.26555E-02 -0.26004E-03 2148 0.115E-01 0.102E-01
DAV: 11 -0.242889366713E+04 0.31288E-04 -0.55303E-04 1932 0.227E-02 0.889E-02
DAV: 12 -0.242889392181E+04 -0.25468E-03 -0.57446E-05 2193 0.218E-02 0.784E-02
DAV: 13 -0.242889512355E+04 -0.12017E-02 -0.89499E-04 2931 0.142E-01 0.540E-02
DAV: 14 -0.242889593764E+04 -0.81410E-03 -0.28079E-03 2058 0.763E-02 0.991E-02
DAV: 15 -0.242889609947E+04 -0.16183E-03 -0.74497E-04 1968 0.285E-02 0.119E-01
DAV: 16 -0.242889614813E+04 -0.48660E-04 -0.13500E-05 1554 0.544E-03 0.121E-01
DAV: 17 -0.242889608922E+04 0.58915E-04 -0.34142E-06 1257 0.490E-03 0.121E-01
DAV: 18 -0.242889603988E+04 0.49342E-04 -0.20988E-06 1311 0.410E-03 0.120E-01
DAV: 19 -0.242889614506E+04 -0.10518E-03 -0.12532E-06 1320 0.799E-03 0.123E-01
DAV: 20 -0.242889559901E+04 0.54604E-03 -0.11951E-04 2499 0.450E-02 0.978E-02
DAV: 21 -0.242889473065E+04 0.86837E-03 -0.79766E-04 2661 0.908E-02 0.772E-02
DAV: 22 -0.242889472405E+04 0.65994E-05 -0.11838E-03 1977 0.341E-02 0.708E-02
DAV: 23 -0.242889489994E+04 -0.17590E-03 -0.33506E-05 1986 0.234E-02 0.673E-02
DAV: 24 -0.242889504554E+04 -0.14559E-03 -0.10305E-04 2139 0.193E-02 0.702E-02
DAV: 25 -0.242889498839E+04 0.57150E-04 -0.25099E-05 1689 0.107E-02 0.735E-02
DAV: 26 -0.242889518099E+04 -0.19260E-03 -0.11075E-05 1662 0.198E-02 0.760E-02
DAV: 27 -0.242889541895E+04 -0.23796E-03 -0.72727E-05 2112 0.253E-02 0.797E-02
DAV: 28 -0.242889576771E+04 -0.34876E-03 -0.18451E-04 2256 0.398E-02 0.816E-02
DAV: 29 -0.242889590801E+04 -0.14030E-03 -0.27940E-04 2013 0.196E-02 0.833E-02
DAV: 30 -0.242889591239E+04 -0.43811E-05 -0.16684E-05 1284 0.398E-03
48 F= -.24288959E+04 E0= -.24289060E+04 d E =-.282741E-02
curvature: -0.22 expect dE=-0.530E-03 dE for cont linesearch -0.326E-04
ZBRENT: increasing intervall
opt : 0.4284 next Energy= -2428.895974 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889591224E+04 -0.42339E-05 -0.10222E-02 1716 0.122E-01 0.856E-02
DAV: 2 -0.242889541511E+04 0.49713E-03 -0.99556E-04 2526 0.560E-02 0.614E-02
DAV: 3 -0.242889514426E+04 0.27085E-03 -0.10286E-03 2058 0.408E-02 0.552E-02
DAV: 4 -0.242889473728E+04 0.40698E-03 -0.24893E-04 2238 0.453E-02 0.456E-02
DAV: 5 -0.242889480903E+04 -0.71751E-04 -0.28904E-04 1923 0.169E-02 0.510E-02
DAV: 6 -0.242889482276E+04 -0.13729E-04 -0.46987E-06 1284 0.350E-03 0.497E-02
DAV: 7 -0.242889547347E+04 -0.65072E-03 -0.11030E-03 2859 0.897E-02 0.716E-02
DAV: 8 -0.242889646733E+04 -0.99385E-03 -0.34450E-03 2031 0.783E-02 0.199E-01
DAV: 9 -0.242889667137E+04 -0.20404E-03 -0.48164E-04 1977 0.256E-02 0.216E-01
DAV: 10 -0.242889671665E+04 -0.45275E-04 -0.25060E-05 1707 0.577E-03 0.224E-01
DAV: 11 -0.242889674497E+04 -0.28322E-04 -0.30779E-06 1077 0.283E-03 0.227E-01
DAV: 12 -0.242890128891E+04 -0.45439E-02 -0.34395E-03 2985 0.196E-01 0.465E-01
DAV: 13 -0.242889417623E+04 0.71127E-02 -0.99440E-03 3129 0.336E-01 0.121E-01
DAV: 14 -0.242889706862E+04 -0.28924E-02 -0.17942E-03 3057 0.175E-01 0.224E-01
DAV: 15 -0.242889894463E+04 -0.18760E-02 -0.26529E-03 2562 0.911E-02 0.311E-01
DAV: 16 -0.242889665176E+04 0.22929E-02 -0.10098E-03 2733 0.105E-01 0.276E-01
DAV: 17 -0.242889448887E+04 0.21629E-02 -0.57524E-03 2814 0.173E-01 0.245E-01
DAV: 18 -0.242889404737E+04 0.44150E-03 -0.55745E-03 2031 0.107E-01 0.170E-01
DAV: 19 -0.242889361367E+04 0.43370E-03 -0.13625E-03 2193 0.614E-02 0.159E-01
DAV: 20 -0.242889429488E+04 -0.68120E-03 -0.37212E-04 2706 0.684E-02 0.152E-01
DAV: 21 -0.242889482486E+04 -0.52998E-03 -0.11921E-03 2517 0.749E-02 0.134E-01
DAV: 22 -0.242889516137E+04 -0.33651E-03 -0.11607E-03 2058 0.443E-02 0.148E-01
DAV: 23 -0.242889527911E+04 -0.11775E-03 -0.87722E-05 2013 0.168E-02 0.131E-01
DAV: 24 -0.242889571032E+04 -0.43121E-03 -0.12826E-04 2391 0.463E-02 0.108E-01
DAV: 25 -0.242889601536E+04 -0.30504E-03 -0.39604E-04 2049 0.317E-02 0.112E-01
DAV: 26 -0.242889598684E+04 0.28517E-04 -0.10100E-04 1896 0.104E-02 0.121E-01
DAV: 27 -0.242889612682E+04 -0.13998E-03 -0.18983E-06 1464 0.117E-02 0.122E-01
DAV: 28 -0.242889611522E+04 0.11599E-04 -0.97136E-06 1248 0.281E-03 0.120E-01
DAV: 29 -0.242889627877E+04 -0.16355E-03 -0.78686E-06 1527 0.137E-02 0.112E-01
DAV: 30 -0.242889654042E+04 -0.26165E-03 -0.50036E-05 1941 0.209E-02 0.112E-01
DAV: 31 -0.242889665147E+04 -0.11104E-03 -0.58279E-05 1977 0.103E-02 0.117E-01
DAV: 32 -0.242889660676E+04 0.44706E-04 -0.10199E-05 1302 0.432E-03 0.118E-01
DAV: 33 -0.242889661114E+04 -0.43763E-05 -0.16303E-06 951 0.135E-03
49 F= -.24288966E+04 E0= -.24289061E+04 d E =-.352616E-02
curvature: -0.42 expect dE=-0.158E-02 dE for cont linesearch -0.229E-07
trial: gam= 0.95071 g(F)= 0.374E-02 g(S)= 0.000E+00 ort = 0.228E-04 (trialstep = 0.202E+00)
search vector abs. value= 0.125E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889714993E+04 -0.54317E-03 -0.37021E-02 1704 0.234E-01 0.137E-01
DAV: 2 -0.242889634318E+04 0.80676E-03 -0.28983E-03 2544 0.859E-02 0.999E-02
DAV: 3 -0.242889600503E+04 0.33815E-03 -0.25701E-03 2040 0.545E-02 0.779E-02
DAV: 4 -0.242889548732E+04 0.51770E-03 -0.36677E-04 2076 0.483E-02 0.529E-02
DAV: 5 -0.242889451293E+04 0.97439E-03 -0.54420E-04 2571 0.809E-02 0.676E-02
DAV: 6 -0.242889618114E+04 -0.16682E-02 -0.66593E-04 2562 0.151E-01 0.528E-02
DAV: 7 -0.242889863507E+04 -0.24539E-02 -0.48613E-03 2481 0.175E-01 0.124E-01
DAV: 8 -0.242889812266E+04 0.51240E-03 -0.25131E-03 1959 0.577E-02 0.146E-01
DAV: 9 -0.242889822901E+04 -0.10635E-03 -0.25335E-04 1887 0.173E-02 0.131E-01
DAV: 10 -0.242889938177E+04 -0.11528E-02 -0.36870E-04 2094 0.532E-02 0.138E-01
DAV: 11 -0.242889918279E+04 0.19898E-03 -0.32771E-04 1941 0.184E-02 0.146E-01
DAV: 12 -0.242889896266E+04 0.22013E-03 -0.47867E-05 1986 0.151E-02 0.134E-01
DAV: 13 -0.242889778293E+04 0.11797E-02 -0.55585E-04 2868 0.758E-02 0.107E-01
DAV: 14 -0.242889630651E+04 0.14764E-02 -0.42834E-03 2697 0.178E-01 0.149E-01
DAV: 15 -0.242889653239E+04 -0.22588E-03 -0.45471E-03 1986 0.686E-02 0.224E-01
DAV: 16 -0.242889653290E+04 -0.51387E-06 -0.10651E-04 2004 0.101E-02 0.229E-01
DAV: 17 -0.242889671645E+04 -0.18354E-03 -0.58703E-06 1491 0.112E-02 0.237E-01
DAV: 18 -0.242889632416E+04 0.39228E-03 -0.49569E-05 2301 0.493E-02 0.242E-01
DAV: 19 -0.242889565478E+04 0.66938E-03 -0.95370E-04 2517 0.910E-02 0.267E-01
DAV: 20 -0.242889583728E+04 -0.18249E-03 -0.53541E-04 1986 0.333E-02 0.278E-01
DAV: 21 -0.242889589474E+04 -0.57466E-04 -0.63641E-05 2004 0.797E-03 0.275E-01
DAV: 22 -0.242889586720E+04 0.27538E-04 -0.41218E-06 1014 0.206E-03 0.272E-01
DAV: 23 -0.242889557934E+04 0.28786E-03 -0.14365E-05 1698 0.206E-02 0.271E-01
DAV: 24 -0.242889592126E+04 -0.34192E-03 -0.17537E-04 2481 0.632E-02 0.247E-01
DAV: 25 -0.242889599202E+04 -0.70756E-04 -0.34452E-03 2490 0.118E-01 0.174E-01
DAV: 26 -0.242889576939E+04 0.22263E-03 -0.18757E-03 1977 0.481E-02 0.125E-01
DAV: 27 -0.242889526958E+04 0.49980E-03 -0.31348E-04 2193 0.375E-02 0.885E-02
DAV: 28 -0.242889600419E+04 -0.73461E-03 -0.13499E-04 2571 0.765E-02 0.801E-02
DAV: 29 -0.242889749686E+04 -0.14927E-02 -0.17710E-03 2571 0.132E-01 0.108E-01
DAV: 30 -0.242889849554E+04 -0.99868E-03 -0.28255E-03 2076 0.672E-02 0.151E-01
DAV: 31 -0.242889864504E+04 -0.14951E-03 -0.46924E-04 1950 0.229E-02 0.160E-01
DAV: 32 -0.242889907256E+04 -0.42752E-03 -0.32404E-05 1914 0.215E-02 0.167E-01
DAV: 33 -0.242889920250E+04 -0.12994E-03 -0.63251E-05 1914 0.910E-03 0.174E-01
DAV: 34 -0.242889921374E+04 -0.11245E-04 -0.62182E-06 1086 0.277E-03 0.174E-01
DAV: 35 -0.242889921374E+04 -0.90222E-09 -0.56189E-07 978 0.800E-04
50 F= -.24288992E+04 E0= -.24289080E+04 d E =-.260261E-02
trial-energy change: -0.002603 1 .order -0.000659 -0.000762 -0.000556
step: 0.7504(harm= 0.7504) dis= 0.00275 next Energy= -2428.898023 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889927730E+04 -0.63556E-04 -0.27120E-01 1704 0.634E-01 0.231E-01
DAV: 2 -0.242889767360E+04 0.16037E-02 -0.11538E-02 2202 0.158E-01 0.155E-01
DAV: 3 -0.242889699616E+04 0.67744E-03 -0.75120E-03 2049 0.898E-02 0.117E-01
DAV: 4 -0.242889613869E+04 0.85747E-03 -0.11338E-03 2094 0.592E-02 0.715E-02
DAV: 5 -0.242889444977E+04 0.16889E-02 -0.68764E-04 2535 0.104E-01 0.866E-02
DAV: 6 -0.242889515898E+04 -0.70922E-03 -0.77314E-04 1995 0.444E-02 0.737E-02
DAV: 7 -0.242889528354E+04 -0.12455E-03 -0.11311E-04 2130 0.146E-02 0.714E-02
DAV: 8 -0.242889618782E+04 -0.90429E-03 -0.44868E-04 2760 0.717E-02 0.657E-02
DAV: 9 -0.242889915123E+04 -0.29634E-02 -0.50424E-03 2634 0.176E-01 0.202E-01
DAV: 10 -0.242889854351E+04 0.60772E-03 -0.34616E-03 1959 0.669E-02 0.246E-01
DAV: 11 -0.242889826394E+04 0.27957E-03 -0.28495E-04 2040 0.193E-02 0.216E-01
DAV: 12 -0.242889831650E+04 -0.52558E-04 -0.15892E-05 1347 0.491E-03 0.215E-01
DAV: 13 -0.242889838604E+04 -0.69537E-04 -0.27074E-06 1032 0.379E-03 0.218E-01
DAV: 14 -0.242889637207E+04 0.20140E-02 -0.11743E-03 3120 0.111E-01 0.128E-01
DAV: 15 -0.242889461843E+04 0.17536E-02 -0.54346E-03 2670 0.160E-01 0.117E-01
DAV: 16 -0.242889542499E+04 -0.80655E-03 -0.23409E-03 1995 0.640E-02 0.122E-01
DAV: 17 -0.242889497608E+04 0.44891E-03 -0.74736E-05 2031 0.335E-02 0.125E-01
DAV: 18 -0.242889764225E+04 -0.26662E-02 -0.25295E-03 3075 0.220E-01 0.138E-01
DAV: 19 -0.242890154875E+04 -0.39065E-02 -0.99842E-03 2409 0.182E-01 0.258E-01
DAV: 20 -0.242889992239E+04 0.16264E-02 -0.31783E-03 2040 0.835E-02 0.270E-01
DAV: 21 -0.242889698086E+04 0.29415E-02 -0.30597E-03 2760 0.142E-01 0.155E-01
DAV: 22 -0.242889661010E+04 0.37076E-03 -0.31944E-03 2049 0.658E-02 0.101E-01
DAV: 23 -0.242889490861E+04 0.17015E-02 -0.14690E-03 3075 0.135E-01 0.136E-01
DAV: 24 -0.242889395607E+04 0.95255E-03 -0.31247E-03 2058 0.905E-02 0.173E-01
DAV: 25 -0.242889307741E+04 0.87866E-03 -0.17255E-03 2202 0.669E-02 0.240E-01
DAV: 26 -0.242889336604E+04 -0.28863E-03 -0.20296E-04 2004 0.203E-02 0.238E-01
DAV: 27 -0.242889350556E+04 -0.13952E-03 -0.64208E-05 1977 0.104E-02 0.230E-01
DAV: 28 -0.242889346157E+04 0.43985E-04 -0.70218E-06 1113 0.393E-03 0.231E-01
DAV: 29 -0.242889342468E+04 0.36895E-04 -0.18747E-06 1131 0.244E-03 0.231E-01
DAV: 30 -0.242889395270E+04 -0.52802E-03 -0.66838E-05 2202 0.338E-02 0.204E-01
DAV: 31 -0.242889358095E+04 0.37175E-03 -0.46302E-05 2058 0.190E-02 0.210E-01
DAV: 32 -0.242889352245E+04 0.58503E-04 -0.18786E-05 1581 0.495E-03 0.213E-01
DAV: 33 -0.242889395956E+04 -0.43711E-03 -0.29740E-05 1968 0.250E-02 0.195E-01
DAV: 34 -0.242889448165E+04 -0.52209E-03 -0.24105E-04 2364 0.397E-02 0.171E-01
DAV: 35 -0.242889476883E+04 -0.28718E-03 -0.37403E-04 2040 0.305E-02 0.148E-01
DAV: 36 -0.242889512883E+04 -0.36000E-03 -0.93977E-05 2436 0.336E-02 0.129E-01
DAV: 37 -0.242889538732E+04 -0.25850E-03 -0.27958E-04 2049 0.263E-02 0.115E-01
DAV: 38 -0.242889589138E+04 -0.50406E-03 -0.10302E-04 2436 0.426E-02 0.991E-02
DAV: 39 -0.242889618273E+04 -0.29135E-03 -0.29819E-04 2022 0.268E-02 0.988E-02
DAV: 40 -0.242889635524E+04 -0.17251E-03 -0.10889E-04 2166 0.168E-02 0.967E-02
DAV: 41 -0.242889651994E+04 -0.16470E-03 -0.16270E-05 1671 0.131E-02 0.975E-02
DAV: 42 -0.242889658092E+04 -0.60978E-04 -0.29584E-05 1779 0.705E-03 0.983E-02
DAV: 43 -0.242889667921E+04 -0.98289E-04 -0.91190E-07 1365 0.692E-03 0.987E-02
DAV: 44 -0.242889711191E+04 -0.43270E-03 -0.44349E-05 2049 0.288E-02 0.102E-01
DAV: 45 -0.242889685686E+04 0.25506E-03 -0.20441E-05 1797 0.171E-02 0.102E-01
DAV: 46 -0.242889698690E+04 -0.13004E-03 -0.42709E-06 1284 0.987E-03 0.102E-01
DAV: 47 -0.242889606608E+04 0.92082E-03 -0.13777E-04 2436 0.645E-02 0.102E-01
DAV: 48 -0.242889619732E+04 -0.13124E-03 -0.20055E-04 1896 0.123E-02 0.984E-02
DAV: 49 -0.242889590718E+04 0.29014E-03 -0.27688E-05 1905 0.222E-02 0.971E-02
DAV: 50 -0.242889509347E+04 0.81372E-03 -0.35183E-04 2616 0.637E-02 0.107E-01
DAV: 51 -0.242889439236E+04 0.70111E-03 -0.73087E-04 2292 0.541E-02 0.121E-01
DAV: 52 -0.242889458336E+04 -0.19100E-03 -0.25134E-04 1995 0.263E-02 0.112E-01
DAV: 53 -0.242889458908E+04 -0.57172E-05 -0.29535E-05 1734 0.608E-03
51 F= -.24288946E+04 E0= -.24289089E+04 d E =0.202206E-02
curvature: -1.24 expect dE=-0.134E-01 dE for cont linesearch -0.660E-03
ZBRENT: interpolating
opt : 0.4854 next Energy= -2428.894930 (dE= 0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889489021E+04 -0.30685E-03 -0.63404E-02 1704 0.307E-01 0.127E-01
DAV: 2 -0.242889403337E+04 0.85684E-03 -0.16118E-03 2112 0.651E-02 0.112E-01
DAV: 3 -0.242889349331E+04 0.54006E-03 -0.60469E-04 2049 0.354E-02 0.122E-01
DAV: 4 -0.242889497369E+04 -0.14804E-02 -0.37346E-04 2427 0.855E-02 0.102E-01
DAV: 5 -0.242889625279E+04 -0.12791E-02 -0.24576E-03 2391 0.115E-01 0.111E-01
DAV: 6 -0.242889692304E+04 -0.67025E-03 -0.22726E-03 2049 0.590E-02 0.123E-01
DAV: 7 -0.242889692967E+04 -0.66280E-05 -0.24451E-04 1905 0.153E-02 0.123E-01
DAV: 8 -0.242889692785E+04 0.18183E-05 -0.12844E-05 1275 0.564E-03
52 F= -.24288969E+04 E0= -.24289073E+04 d E =-.316712E-03
curvature: -0.64 expect dE=-0.246E-02 dE for cont linesearch -0.546E-07
trial: gam= 0.64060 g(F)= 0.383E-02 g(S)= 0.000E+00 ort =-0.326E-04 (trialstep = 0.259E+00)
search vector abs. value= 0.890E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889752067E+04 -0.59100E-03 -0.51742E-02 1704 0.278E-01 0.172E-01
DAV: 2 -0.242889654805E+04 0.97262E-03 -0.28224E-03 2436 0.101E-01 0.102E-01
DAV: 3 -0.242889594682E+04 0.60123E-03 -0.28633E-03 2058 0.808E-02 0.102E-01
DAV: 4 -0.242889550051E+04 0.44631E-03 -0.10592E-03 2157 0.422E-02 0.807E-02
DAV: 5 -0.242889547413E+04 0.26383E-04 -0.22268E-04 1932 0.138E-02 0.826E-02
DAV: 6 -0.242889556089E+04 -0.86759E-04 -0.15325E-05 1473 0.885E-03 0.794E-02
DAV: 7 -0.242889680052E+04 -0.12396E-02 -0.25941E-03 2643 0.113E-01 0.129E-01
DAV: 8 -0.242889829190E+04 -0.14914E-02 -0.51872E-03 2013 0.856E-02 0.291E-01
DAV: 9 -0.242889841462E+04 -0.12272E-03 -0.40355E-04 1869 0.205E-02 0.324E-01
DAV: 10 -0.242889878196E+04 -0.36734E-03 -0.52960E-04 2022 0.417E-02 0.425E-01
DAV: 11 -0.242889852288E+04 0.25909E-03 -0.56631E-04 2157 0.747E-02 0.507E-01
DAV: 12 -0.242890119936E+04 -0.26765E-02 -0.11860E-03 2445 0.263E-01 0.378E-01
DAV: 13 -0.242889748201E+04 0.37173E-02 -0.75967E-04 2760 0.232E-01 0.365E-01
DAV: 14 -0.242889701655E+04 0.46546E-03 -0.15451E-03 2004 0.343E-02 0.327E-01
DAV: 15 -0.242889402717E+04 0.29894E-02 -0.11072E-03 2985 0.141E-01 0.347E-01
DAV: 16 -0.242889828663E+04 -0.42595E-02 -0.21398E-03 2661 0.300E-01 0.200E-01
DAV: 17 -0.242890715475E+04 -0.88681E-02 -0.15013E-02 2562 0.350E-01 0.310E-01
DAV: 18 -0.242891627025E+04 -0.91155E-02 -0.20074E-02 2085 0.209E-01 0.475E-01
DAV: 19 -0.242892529463E+04 -0.90244E-02 -0.32083E-03 2292 0.172E-01 0.530E-01
DAV: 20 -0.242892608959E+04 -0.79497E-03 -0.47890E-03 1950 0.687E-02 0.594E-01
DAV: 21 -0.242892579085E+04 0.29874E-03 -0.58846E-05 2022 0.844E-03 0.592E-01
DAV: 22 -0.242892552818E+04 0.26268E-03 -0.13659E-06 1203 0.428E-03 0.591E-01
DAV: 23 -0.242892608383E+04 -0.55565E-03 -0.33405E-06 1338 0.799E-03 0.593E-01
DAV: 24 -0.242891458131E+04 0.11503E-01 -0.18776E-03 2778 0.182E-01 0.512E-01
DAV: 25 -0.242890267212E+04 0.11909E-01 -0.90262E-03 2427 0.281E-01 0.414E-01
DAV: 26 -0.242889757818E+04 0.50939E-02 -0.15197E-02 2310 0.253E-01 0.304E-01
DAV: 27 -0.242889762070E+04 -0.42518E-04 -0.10432E-02 2031 0.116E-01 0.179E-01
DAV: 28 -0.242889735842E+04 0.26228E-03 -0.30343E-04 2085 0.306E-02 0.180E-01
DAV: 29 -0.242889721240E+04 0.14602E-03 -0.12039E-04 2004 0.187E-02 0.183E-01
DAV: 30 -0.242889744035E+04 -0.22795E-03 -0.21375E-04 1995 0.148E-02 0.238E-01
DAV: 31 -0.242889831411E+04 -0.87376E-03 -0.68858E-04 1968 0.317E-02 0.319E-01
DAV: 32 -0.242889775467E+04 0.55944E-03 -0.84127E-05 2364 0.339E-02 0.317E-01
DAV: 33 -0.242889802411E+04 -0.26944E-03 -0.22835E-05 1626 0.941E-03 0.327E-01
DAV: 34 -0.242889780283E+04 0.22128E-03 -0.11309E-05 1473 0.100E-02 0.321E-01
DAV: 35 -0.242889746426E+04 0.33857E-03 -0.98822E-05 1923 0.164E-02 0.301E-01
DAV: 36 -0.242889622389E+04 0.12404E-02 -0.46430E-04 2715 0.633E-02 0.255E-01
DAV: 37 -0.242889582216E+04 0.40173E-03 -0.86358E-04 2040 0.369E-02 0.219E-01
DAV: 38 -0.242889433386E+04 0.14883E-02 -0.42829E-04 2859 0.746E-02 0.228E-01
DAV: 39 -0.242889486735E+04 -0.53349E-03 -0.31813E-04 2058 0.292E-02 0.186E-01
DAV: 40 -0.242889523262E+04 -0.36527E-03 -0.55404E-05 2031 0.228E-02 0.167E-01
DAV: 41 -0.242889571383E+04 -0.48121E-03 -0.12586E-04 2184 0.375E-02 0.125E-01
DAV: 42 -0.242889684257E+04 -0.11287E-02 -0.44797E-04 2310 0.969E-02 0.898E-02
DAV: 43 -0.242889823831E+04 -0.13957E-02 -0.15224E-03 2301 0.111E-01 0.104E-01
DAV: 44 -0.242889926895E+04 -0.10306E-02 -0.20441E-03 2022 0.688E-02 0.133E-01
DAV: 45 -0.242889958587E+04 -0.31692E-03 -0.54219E-04 2049 0.277E-02 0.150E-01
DAV: 46 -0.242890086031E+04 -0.12744E-02 -0.18736E-04 2382 0.608E-02 0.167E-01
DAV: 47 -0.242890176965E+04 -0.90933E-03 -0.15203E-03 1968 0.453E-02 0.243E-01
DAV: 48 -0.242890138365E+04 0.38600E-03 -0.15177E-04 2040 0.183E-02 0.243E-01
DAV: 49 -0.242890235598E+04 -0.97233E-03 -0.36349E-05 1950 0.361E-02 0.255E-01
DAV: 50 -0.242890305795E+04 -0.70197E-03 -0.16454E-04 2211 0.262E-02 0.268E-01
DAV: 51 -0.242890277524E+04 0.28271E-03 -0.70084E-05 1932 0.117E-02 0.272E-01
DAV: 52 -0.242890237695E+04 0.39828E-03 -0.16641E-05 1635 0.144E-02 0.268E-01
DAV: 53 -0.242890249348E+04 -0.11652E-03 -0.94438E-06 1374 0.482E-03 0.267E-01
DAV: 54 -0.242890250380E+04 -0.10327E-04 -0.21240E-06 924 0.138E-03 0.268E-01
DAV: 55 -0.242890249271E+04 0.11095E-04 -0.43270E-07 924 0.777E-04 0.268E-01
DAV: 56 -0.242890245161E+04 0.41096E-04 -0.23055E-07 924 0.159E-03 0.267E-01
DAV: 57 -0.242889991963E+04 0.25320E-02 -0.49667E-04 2697 0.994E-02 0.231E-01
DAV: 58 -0.242889983259E+04 0.87046E-04 -0.90561E-04 1905 0.234E-02 0.200E-01
DAV: 59 -0.242889994873E+04 -0.11615E-03 -0.17961E-05 1617 0.654E-03 0.200E-01
DAV: 60 -0.242889989289E+04 0.55843E-04 -0.21660E-06 1140 0.304E-03 0.200E-01
DAV: 61 -0.242890048500E+04 -0.59211E-03 -0.27099E-05 1887 0.279E-02 0.205E-01
DAV: 62 -0.242889955503E+04 0.92998E-03 -0.71438E-05 2229 0.423E-02 0.177E-01
DAV: 63 -0.242889949223E+04 0.62791E-04 -0.17172E-04 1995 0.110E-02 0.167E-01
DAV: 64 -0.242889920921E+04 0.28303E-03 -0.91036E-06 1590 0.153E-02 0.160E-01
DAV: 65 -0.242889873299E+04 0.47622E-03 -0.85574E-05 2112 0.280E-02 0.150E-01
DAV: 66 -0.242889840530E+04 0.32769E-03 -0.15331E-04 2094 0.236E-02 0.137E-01
DAV: 67 -0.242889731454E+04 0.10908E-02 -0.21573E-04 2553 0.741E-02 0.120E-01
DAV: 68 -0.242889588069E+04 0.14339E-02 -0.11817E-03 2382 0.110E-01 0.126E-01
DAV: 69 -0.242889456299E+04 0.13177E-02 -0.21428E-03 2256 0.995E-02 0.151E-01
DAV: 70 -0.242889356089E+04 0.10021E-02 -0.17255E-03 2139 0.673E-02 0.172E-01
DAV: 71 -0.242889356692E+04 -0.60234E-05 -0.27875E-04 1995 0.153E-02 0.168E-01
DAV: 72 -0.242889403143E+04 -0.46452E-03 -0.24492E-05 1761 0.206E-02 0.146E-01
DAV: 73 -0.242889503692E+04 -0.10055E-02 -0.30837E-04 2463 0.564E-02 0.111E-01
DAV: 74 -0.242889532397E+04 -0.28705E-03 -0.52586E-04 1995 0.246E-02 0.122E-01
DAV: 75 -0.242889481818E+04 0.50579E-03 -0.62863E-05 2157 0.307E-02 0.147E-01
DAV: 76 -0.242889456876E+04 0.24942E-03 -0.10485E-04 1986 0.153E-02 0.156E-01
DAV: 77 -0.242889301267E+04 0.15561E-02 -0.21787E-04 2508 0.656E-02 0.212E-01
DAV: 78 -0.242889291707E+04 0.95604E-04 -0.46147E-04 1914 0.173E-02 0.201E-01
DAV: 79 -0.242889293341E+04 -0.16341E-04 -0.63398E-06 1428 0.277E-03 0.199E-01
DAV: 80 -0.242889332374E+04 -0.39033E-03 -0.80653E-06 1500 0.143E-02 0.181E-01
DAV: 81 -0.242889376096E+04 -0.43722E-03 -0.54392E-05 1896 0.181E-02 0.164E-01
DAV: 82 -0.242889300686E+04 0.75410E-03 -0.46968E-05 2022 0.295E-02 0.197E-01
DAV: 83 -0.242889416959E+04 -0.11627E-02 -0.72181E-05 2067 0.477E-02 0.142E-01
DAV: 84 -0.242889493644E+04 -0.76685E-03 -0.27443E-04 2274 0.404E-02 0.113E-01
DAV: 85 -0.242889535874E+04 -0.42230E-03 -0.29505E-04 2040 0.289E-02 0.106E-01
DAV: 86 -0.242889549759E+04 -0.13884E-03 -0.10655E-04 2022 0.134E-02 0.107E-01
DAV: 87 -0.242889542702E+04 0.70567E-04 -0.29047E-06 1302 0.572E-03 0.110E-01
DAV: 88 -0.242889542385E+04 0.31705E-05 -0.23681E-06 978 0.156E-03
53 F= -.24288954E+04 E0= -.24289100E+04 d E =0.150400E-02
trial-energy change: 0.001504 1 .order -0.000721 -0.000987 -0.000456
step: 0.4815(harm= 0.4815) dis= 0.00131 next Energy= -2428.897845 (dE=-0.917E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889550927E+04 -0.82243E-04 -0.38202E-02 1704 0.238E-01 0.129E-01
DAV: 2 -0.242889427672E+04 0.12325E-02 -0.25605E-03 2454 0.853E-02 0.142E-01
DAV: 3 -0.242889446658E+04 -0.18987E-03 -0.90579E-04 1914 0.285E-02 0.132E-01
DAV: 4 -0.242889524076E+04 -0.77418E-03 -0.90943E-04 2625 0.570E-02 0.109E-01
DAV: 5 -0.242889683317E+04 -0.15924E-02 -0.35764E-03 2319 0.106E-01 0.185E-01
DAV: 6 -0.242889749538E+04 -0.66221E-03 -0.16579E-03 2031 0.509E-02 0.241E-01
DAV: 7 -0.242889827626E+04 -0.78089E-03 -0.36694E-04 2841 0.469E-02 0.267E-01
DAV: 8 -0.242890044865E+04 -0.21724E-02 -0.13628E-03 2715 0.114E-01 0.339E-01
DAV: 9 -0.242889858960E+04 0.18591E-02 -0.88160E-04 2481 0.856E-02 0.306E-01
DAV: 10 -0.242889823198E+04 0.35761E-03 -0.51820E-04 2040 0.267E-02 0.282E-01
DAV: 11 -0.242889612846E+04 0.21035E-02 -0.11056E-03 3039 0.120E-01 0.227E-01
DAV: 12 -0.242889417008E+04 0.19584E-02 -0.36896E-03 2337 0.119E-01 0.216E-01
DAV: 13 -0.242889404495E+04 0.12513E-03 -0.19202E-03 1959 0.454E-02 0.196E-01
DAV: 14 -0.242889394196E+04 0.10299E-03 -0.28408E-05 1770 0.640E-03 0.201E-01
DAV: 15 -0.242889337083E+04 0.57113E-03 -0.13751E-04 2436 0.250E-02 0.208E-01
DAV: 16 -0.242889365351E+04 -0.28268E-03 -0.39546E-04 1941 0.238E-02 0.242E-01
DAV: 17 -0.242889303428E+04 0.61923E-03 -0.15000E-03 1878 0.465E-02 0.200E-01
DAV: 18 -0.242889394890E+04 -0.91463E-03 -0.15570E-04 2121 0.358E-02 0.158E-01
DAV: 19 -0.242889596399E+04 -0.20151E-02 -0.75157E-04 2364 0.109E-01 0.120E-01
DAV: 20 -0.242889675791E+04 -0.79391E-03 -0.11315E-03 2058 0.439E-02 0.152E-01
DAV: 21 -0.242889735337E+04 -0.59547E-03 -0.36848E-04 2715 0.687E-02 0.134E-01
DAV: 22 -0.242889834204E+04 -0.98867E-03 -0.48310E-04 2247 0.794E-02 0.151E-01
DAV: 23 -0.242889825560E+04 0.86439E-04 -0.93527E-04 1932 0.306E-02 0.122E-01
DAV: 24 -0.242889860739E+04 -0.35179E-03 -0.18559E-05 1797 0.257E-02 0.125E-01
DAV: 25 -0.242889861899E+04 -0.11595E-04 -0.67403E-05 1878 0.631E-03 0.123E-01
DAV: 26 -0.242889850310E+04 0.11589E-03 -0.66580E-06 1365 0.565E-03 0.117E-01
DAV: 27 -0.242889805405E+04 0.44905E-03 -0.26506E-04 2049 0.237E-02 0.955E-02
DAV: 28 -0.242889772746E+04 0.32659E-03 -0.37398E-04 2031 0.271E-02 0.119E-01
DAV: 29 -0.242889782135E+04 -0.93893E-04 -0.20379E-04 2013 0.143E-02 0.144E-01
DAV: 30 -0.242889776821E+04 0.53136E-04 -0.73304E-06 1257 0.494E-03 0.144E-01
DAV: 31 -0.242889776081E+04 0.74018E-05 -0.17500E-06 1194 0.214E-03
54 F= -.24288978E+04 E0= -.24289083E+04 d E =-.832962E-03
curvature: -0.56 expect dE=-0.172E-02 dE for cont linesearch -0.485E-06
trial: gam= 0.81980 g(F)= 0.306E-02 g(S)= 0.000E+00 ort =-0.876E-04 (trialstep = 0.304E+00)
search vector abs. value= 0.890E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889856755E+04 -0.79934E-03 -0.67785E-02 1704 0.313E-01 0.172E-01
DAV: 2 -0.242889761511E+04 0.95245E-03 -0.28927E-03 2472 0.942E-02 0.107E-01
DAV: 3 -0.242889707447E+04 0.54064E-03 -0.30800E-03 2103 0.773E-02 0.100E-01
DAV: 4 -0.242889665723E+04 0.41724E-03 -0.11889E-03 2139 0.449E-02 0.694E-02
DAV: 5 -0.242889635710E+04 0.30013E-03 -0.28710E-04 1986 0.256E-02 0.726E-02
DAV: 6 -0.242889707458E+04 -0.71748E-03 -0.12627E-04 2400 0.544E-02 0.691E-02
DAV: 7 -0.242889890942E+04 -0.18348E-02 -0.30223E-03 2787 0.183E-01 0.858E-02
DAV: 8 -0.242889856171E+04 0.34770E-03 -0.23608E-03 1986 0.597E-02 0.101E-01
DAV: 9 -0.242889793472E+04 0.62699E-03 -0.78618E-04 2508 0.651E-02 0.714E-02
DAV: 10 -0.242889778153E+04 0.15319E-03 -0.28536E-03 2103 0.846E-02 0.150E-01
DAV: 11 -0.242889803968E+04 -0.25815E-03 -0.53372E-04 2112 0.412E-02 0.156E-01
DAV: 12 -0.242889805909E+04 -0.19410E-04 -0.13465E-04 1950 0.101E-02 0.147E-01
DAV: 13 -0.242889806426E+04 -0.51743E-05 -0.58537E-06 1356 0.527E-03
55 F= -.24288981E+04 E0= -.24289096E+04 d E =-.303454E-03
trial-energy change: -0.000303 1 .order -0.000698 -0.000908 -0.000488
step: 0.6565(harm= 0.6565) dis= 0.00173 next Energy= -2428.898742 (dE=-0.981E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889791066E+04 0.14843E-03 -0.92430E-02 1704 0.365E-01 0.119E-01
DAV: 2 -0.242889770269E+04 0.20797E-03 -0.25165E-03 2067 0.618E-02 0.727E-02
DAV: 3 -0.242889731951E+04 0.38317E-03 -0.59524E-04 2274 0.436E-02 0.616E-02
DAV: 4 -0.242889704845E+04 0.27106E-03 -0.44333E-04 2004 0.336E-02 0.600E-02
DAV: 5 -0.242889694455E+04 0.10390E-03 -0.11338E-04 2022 0.151E-02 0.634E-02
DAV: 6 -0.242889709380E+04 -0.14925E-03 -0.23814E-05 1743 0.113E-02 0.667E-02
DAV: 7 -0.242889801484E+04 -0.92104E-03 -0.67290E-04 2625 0.922E-02 0.961E-02
DAV: 8 -0.242890017023E+04 -0.21554E-02 -0.30986E-03 2382 0.179E-01 0.174E-01
DAV: 9 -0.242889903157E+04 0.11387E-02 -0.25673E-03 2067 0.946E-02 0.117E-01
DAV: 10 -0.242889812929E+04 0.90227E-03 -0.10972E-03 2733 0.857E-02 0.102E-01
DAV: 11 -0.242889723840E+04 0.89090E-03 -0.16589E-03 2499 0.105E-01 0.110E-01
DAV: 12 -0.242889698657E+04 0.25183E-03 -0.16090E-03 2031 0.544E-02 0.139E-01
DAV: 13 -0.242889712116E+04 -0.13459E-03 -0.20016E-04 1995 0.159E-02 0.152E-01
DAV: 14 -0.242889714650E+04 -0.25342E-04 -0.11831E-05 1473 0.534E-03 0.149E-01
DAV: 15 -0.242889715697E+04 -0.10470E-04 -0.36439E-06 1005 0.238E-03 0.147E-01
DAV: 16 -0.242889712695E+04 0.30022E-04 -0.11245E-07 1005 0.374E-03 0.149E-01
DAV: 17 -0.242889714835E+04 -0.21401E-04 -0.21435E-04 2598 0.331E-02 0.110E-01
DAV: 18 -0.242889676586E+04 0.38248E-03 -0.23696E-04 2121 0.290E-02 0.949E-02
DAV: 19 -0.242889629380E+04 0.47207E-03 -0.20540E-04 2166 0.292E-02 0.113E-01
DAV: 20 -0.242889631418E+04 -0.20380E-04 -0.10450E-04 1887 0.984E-03 0.108E-01
DAV: 21 -0.242889629893E+04 0.15242E-04 -0.19097E-06 1113 0.156E-03 0.109E-01
DAV: 22 -0.242889625296E+04 0.45970E-04 -0.54080E-06 1284 0.331E-03 0.115E-01
DAV: 23 -0.242889677798E+04 -0.52502E-03 -0.40980E-04 2076 0.323E-02 0.110E-01
DAV: 24 -0.242889767137E+04 -0.89339E-03 -0.35961E-04 2436 0.774E-02 0.136E-01
DAV: 25 -0.242889804198E+04 -0.37060E-03 -0.93290E-04 2040 0.493E-02 0.124E-01
DAV: 26 -0.242889807897E+04 -0.36989E-04 -0.37382E-04 1887 0.196E-02 0.102E-01
DAV: 27 -0.242889812265E+04 -0.43684E-04 -0.43308E-06 1401 0.455E-03 0.103E-01
DAV: 28 -0.242889836923E+04 -0.24658E-03 -0.32924E-05 1959 0.256E-02 0.103E-01
DAV: 29 -0.242889914651E+04 -0.77728E-03 -0.37013E-04 2562 0.755E-02 0.108E-01
DAV: 30 -0.242889937772E+04 -0.23121E-03 -0.72285E-04 1995 0.259E-02 0.110E-01
DAV: 31 -0.242889931499E+04 0.62730E-04 -0.40875E-05 1815 0.747E-03 0.107E-01
DAV: 32 -0.242889932159E+04 -0.65954E-05 -0.21902E-06 1032 0.161E-03
56 F= -.24288993E+04 E0= -.24289090E+04 d E =-.156077E-02
curvature: -0.98 expect dE=-0.377E-02 dE for cont linesearch -0.957E-05
trial: gam= 1.32998 g(F)= 0.386E-02 g(S)= 0.000E+00 ort =-0.295E-03 (trialstep = 0.177E+00)
search vector abs. value= 0.188E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889977400E+04 -0.45901E-03 -0.48794E-02 1704 0.269E-01 0.121E-01
DAV: 2 -0.242889909224E+04 0.68176E-03 -0.19144E-03 2193 0.692E-02 0.766E-02
DAV: 3 -0.242889866017E+04 0.43206E-03 -0.15783E-03 2211 0.508E-02 0.717E-02
DAV: 4 -0.242889815733E+04 0.50284E-03 -0.59350E-04 2247 0.528E-02 0.507E-02
DAV: 5 -0.242889722653E+04 0.93080E-03 -0.31723E-04 2553 0.809E-02 0.650E-02
DAV: 6 -0.242889846321E+04 -0.12367E-02 -0.54474E-04 2454 0.108E-01 0.536E-02
DAV: 7 -0.242889868735E+04 -0.22414E-03 -0.67217E-04 1995 0.272E-02 0.551E-02
DAV: 8 -0.242890038989E+04 -0.17025E-02 -0.70797E-04 2904 0.141E-01 0.828E-02
DAV: 9 -0.242890013504E+04 0.25485E-03 -0.10979E-03 1968 0.351E-02 0.940E-02
DAV: 10 -0.242890055409E+04 -0.41905E-03 -0.28354E-04 2148 0.266E-02 0.104E-01
DAV: 11 -0.242889990299E+04 0.65110E-03 -0.16839E-04 2598 0.541E-02 0.982E-02
DAV: 12 -0.242889975922E+04 0.14377E-03 -0.13243E-03 2049 0.478E-02 0.127E-01
DAV: 13 -0.242889996887E+04 -0.20965E-03 -0.20028E-04 2076 0.244E-02 0.138E-01
DAV: 14 -0.242889981339E+04 0.15548E-03 -0.60455E-05 2292 0.307E-02 0.157E-01
DAV: 15 -0.242889945716E+04 0.35623E-03 -0.20103E-03 2913 0.130E-01 0.234E-01
DAV: 16 -0.242889976024E+04 -0.30308E-03 -0.97379E-04 2148 0.680E-02 0.243E-01
DAV: 17 -0.242889965285E+04 0.10739E-03 -0.87977E-05 2499 0.600E-02 0.266E-01
DAV: 18 -0.242890056840E+04 -0.91555E-03 -0.15153E-03 3048 0.189E-01 0.188E-01
DAV: 19 -0.242890250141E+04 -0.19330E-02 -0.65285E-03 2292 0.139E-01 0.168E-01
DAV: 20 -0.242889783359E+04 0.46678E-02 -0.11615E-02 2967 0.402E-01 0.239E-01
DAV: 21 -0.242889881041E+04 -0.97682E-03 -0.11655E-02 1932 0.823E-02 0.312E-01
DAV: 22 -0.242889871861E+04 0.91794E-04 -0.20639E-04 2265 0.161E-02 0.319E-01
DAV: 23 -0.242889855559E+04 0.16302E-03 -0.34660E-04 2661 0.500E-02 0.353E-01
DAV: 24 -0.242889787630E+04 0.67928E-03 -0.16324E-04 2013 0.144E-02 0.331E-01
DAV: 25 -0.242889775961E+04 0.11670E-03 -0.10479E-05 1473 0.493E-03 0.330E-01
DAV: 26 -0.242889809293E+04 -0.33332E-03 -0.43084E-04 2787 0.690E-02 0.286E-01
DAV: 27 -0.242889773778E+04 0.35514E-03 -0.39791E-03 2031 0.860E-02 0.145E-01
DAV: 28 -0.242889740247E+04 0.33531E-03 -0.65830E-04 2067 0.416E-02 0.128E-01
DAV: 29 -0.242889541168E+04 0.19908E-02 -0.76854E-04 2544 0.106E-01 0.190E-01
DAV: 30 -0.242889381730E+04 0.15944E-02 -0.16228E-03 2049 0.622E-02 0.242E-01
DAV: 31 -0.242889393187E+04 -0.11456E-03 -0.46350E-04 1923 0.215E-02 0.240E-01
DAV: 32 -0.242889398126E+04 -0.49395E-04 -0.18368E-05 1563 0.678E-03 0.233E-01
DAV: 33 -0.242889434429E+04 -0.36303E-03 -0.10091E-05 1455 0.114E-02 0.222E-01
DAV: 34 -0.242889410396E+04 0.24034E-03 -0.97457E-06 1446 0.108E-02 0.234E-01
DAV: 35 -0.242889406278E+04 0.41178E-04 -0.70231E-06 1140 0.238E-03 0.235E-01
DAV: 36 -0.242889460677E+04 -0.54399E-03 -0.36405E-05 1734 0.205E-02 0.213E-01
DAV: 37 -0.242889476356E+04 -0.15679E-03 -0.64852E-05 1914 0.810E-03 0.207E-01
DAV: 38 -0.242889475136E+04 0.12200E-04 -0.37210E-06 1005 0.220E-03 0.208E-01
DAV: 39 -0.242889461594E+04 0.13541E-03 -0.42056E-06 1275 0.636E-03 0.214E-01
DAV: 40 -0.242889460410E+04 0.11845E-04 -0.87141E-06 960 0.294E-03 0.215E-01
DAV: 41 -0.242889468316E+04 -0.79060E-04 -0.10223E-05 987 0.319E-03 0.217E-01
DAV: 42 -0.242889562304E+04 -0.93988E-03 -0.74095E-05 1968 0.306E-02 0.193E-01
DAV: 43 -0.242889656374E+04 -0.94070E-03 -0.26242E-04 2040 0.264E-02 0.204E-01
DAV: 44 -0.242889629935E+04 0.26439E-03 -0.14470E-04 2697 0.331E-02 0.232E-01
DAV: 45 -0.242889639281E+04 -0.93457E-04 -0.12543E-04 1896 0.102E-02 0.240E-01
DAV: 46 -0.242889691224E+04 -0.51943E-03 -0.36470E-05 1887 0.260E-02 0.231E-01
DAV: 47 -0.242889835986E+04 -0.14476E-02 -0.50181E-04 2490 0.947E-02 0.239E-01
DAV: 48 -0.242889914730E+04 -0.78744E-03 -0.79760E-04 2058 0.315E-02 0.258E-01
DAV: 49 -0.242889946251E+04 -0.31521E-03 -0.54980E-05 2103 0.273E-02 0.263E-01
DAV: 50 -0.242889967503E+04 -0.21252E-03 -0.12484E-04 2013 0.170E-02 0.262E-01
DAV: 51 -0.242889988181E+04 -0.20678E-03 -0.32506E-06 1437 0.914E-03 0.269E-01
DAV: 52 -0.242890199795E+04 -0.21161E-02 -0.17487E-03 2841 0.234E-01 0.266E-01
DAV: 53 -0.242890356146E+04 -0.15635E-02 -0.41698E-03 1986 0.582E-02 0.269E-01
DAV: 54 -0.242890355704E+04 0.44199E-05 -0.23260E-04 1950 0.164E-02 0.266E-01
DAV: 55 -0.242890355316E+04 0.38775E-05 -0.92008E-06 1392 0.331E-03
57 F= -.24289036E+04 E0= -.24289123E+04 d E =-.423158E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004232 1 .order -0.000557 -0.000614 -0.000501
step: 0.7078(harm= 0.9667) dis= 0.00246 next Energy= -2428.900998 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890361887E+04 -0.61826E-04 -0.43944E-01 1704 0.807E-01 0.308E-01
DAV: 2 -0.242890188269E+04 0.17362E-02 -0.13126E-02 2031 0.137E-01 0.144E-01
DAV: 3 -0.242890047947E+04 0.14032E-02 -0.90058E-04 2094 0.803E-02 0.900E-02
DAV: 4 -0.242889882112E+04 0.16584E-02 -0.13245E-03 2427 0.136E-01 0.571E-02
DAV: 5 -0.242889771832E+04 0.11028E-02 -0.30700E-03 2193 0.114E-01 0.720E-02
DAV: 6 -0.242889923080E+04 -0.15125E-02 -0.20793E-03 2094 0.106E-01 0.117E-01
DAV: 7 -0.242890004488E+04 -0.81407E-03 -0.18774E-03 2400 0.867E-02 0.101E-01
DAV: 8 -0.242889975866E+04 0.28621E-03 -0.61606E-04 2022 0.374E-02 0.837E-02
DAV: 9 -0.242890030664E+04 -0.54797E-03 -0.91821E-05 2076 0.360E-02 0.106E-01
DAV: 10 -0.242889968115E+04 0.62549E-03 -0.46304E-04 2859 0.909E-02 0.153E-01
DAV: 11 -0.242888893458E+04 0.10747E-01 -0.12662E-02 3057 0.449E-01 0.407E-01
DAV: 12 -0.242889177040E+04 -0.28358E-02 -0.17749E-02 1923 0.112E-01 0.460E-01
DAV: 13 -0.242889380631E+04 -0.20359E-02 -0.95259E-04 2229 0.493E-02 0.452E-01
DAV: 14 -0.242889421216E+04 -0.40585E-03 -0.12679E-03 1977 0.479E-02 0.392E-01
DAV: 15 -0.242889641943E+04 -0.22073E-02 -0.26231E-03 2967 0.120E-01 0.292E-01
DAV: 16 -0.242889680581E+04 -0.38638E-03 -0.59004E-03 1977 0.908E-02 0.168E-01
DAV: 17 -0.242889693326E+04 -0.12745E-03 -0.13702E-03 2040 0.436E-02 0.125E-01
DAV: 18 -0.242889770958E+04 -0.77632E-03 -0.46707E-04 2679 0.573E-02 0.111E-01
DAV: 19 -0.242889799089E+04 -0.28131E-03 -0.11451E-03 1932 0.363E-02 0.154E-01
DAV: 20 -0.242889900588E+04 -0.10150E-02 -0.85605E-04 2634 0.606E-02 0.210E-01
DAV: 21 -0.242889890579E+04 0.10010E-03 -0.41795E-04 2022 0.244E-02 0.235E-01
DAV: 22 -0.242889890938E+04 -0.35925E-05 -0.32624E-05 1788 0.616E-03
58 F= -.24288989E+04 E0= -.24289122E+04 d E =0.412205E-03
curvature: -2.34 expect dE=-0.154E-01 dE for cont linesearch -0.402E-05
trial: gam= 1.74597 g(F)= 0.659E-02 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.841E-01)
search vector abs. value= 0.633E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890000539E+04 -0.10996E-02 -0.33849E-02 1734 0.228E-01 0.249E-01
DAV: 2 -0.242889806884E+04 0.19366E-02 -0.41019E-03 2769 0.118E-01 0.136E-01
DAV: 3 -0.242889684718E+04 0.12217E-02 -0.50798E-03 2157 0.103E-01 0.162E-01
DAV: 4 -0.242889622005E+04 0.62713E-03 -0.16373E-03 2076 0.459E-02 0.147E-01
DAV: 5 -0.242889696854E+04 -0.74850E-03 -0.21737E-04 2085 0.277E-02 0.124E-01
DAV: 6 -0.242889887137E+04 -0.19028E-02 -0.26395E-03 2895 0.156E-01 0.851E-02
DAV: 7 -0.242889973978E+04 -0.86841E-03 -0.39864E-03 2049 0.731E-02 0.112E-01
DAV: 8 -0.242889963819E+04 0.10159E-03 -0.49014E-04 1995 0.247E-02 0.123E-01
DAV: 9 -0.242889909365E+04 0.54454E-03 -0.10168E-04 2310 0.451E-02 0.127E-01
DAV: 10 -0.242889816691E+04 0.92673E-03 -0.53505E-04 2391 0.723E-02 0.140E-01
DAV: 11 -0.242889915577E+04 -0.98885E-03 -0.57786E-04 2139 0.782E-02 0.895E-02
DAV: 12 -0.242890195145E+04 -0.27957E-02 -0.23885E-03 2733 0.219E-01 0.119E-01
DAV: 13 -0.242890442774E+04 -0.24763E-02 -0.55332E-03 2076 0.112E-01 0.178E-01
DAV: 14 -0.242890316542E+04 0.12623E-02 -0.14490E-03 2067 0.630E-02 0.173E-01
DAV: 15 -0.242890302925E+04 0.13617E-03 -0.20964E-04 1968 0.137E-02 0.162E-01
DAV: 16 -0.242890315415E+04 -0.12490E-03 -0.10173E-05 1338 0.625E-03 0.163E-01
DAV: 17 -0.242890230984E+04 0.84431E-03 -0.70873E-05 2220 0.404E-02 0.144E-01
DAV: 18 -0.242889919105E+04 0.31188E-02 -0.26167E-03 2958 0.202E-01 0.974E-02
DAV: 19 -0.242889719906E+04 0.19920E-02 -0.69503E-03 2355 0.175E-01 0.130E-01
DAV: 20 -0.242889727396E+04 -0.74898E-04 -0.45752E-03 1950 0.680E-02 0.171E-01
DAV: 21 -0.242889721892E+04 0.55039E-04 -0.75301E-05 2031 0.858E-03 0.172E-01
DAV: 22 -0.242889713422E+04 0.84702E-04 -0.57977E-06 1302 0.631E-03 0.177E-01
DAV: 23 -0.242889790605E+04 -0.77183E-03 -0.20037E-04 2535 0.596E-02 0.133E-01
DAV: 24 -0.242889859470E+04 -0.68865E-03 -0.10558E-03 2490 0.711E-02 0.994E-02
DAV: 25 -0.242889910388E+04 -0.50919E-03 -0.13689E-03 2040 0.579E-02 0.818E-02
DAV: 26 -0.242889940706E+04 -0.30318E-03 -0.39955E-04 2166 0.325E-02 0.927E-02
DAV: 27 -0.242889967065E+04 -0.26358E-03 -0.27149E-04 2022 0.264E-02 0.118E-01
DAV: 28 -0.242889966153E+04 0.91124E-05 -0.49816E-05 1698 0.766E-03
59 F= -.24288997E+04 E0= -.24289109E+04 d E =-.752154E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000752 1 .order -0.000472 -0.000528 -0.000417
step: 0.3365(harm= 0.3999) dis= 0.00217 next Energy= -2428.900164 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890011302E+04 -0.44237E-03 -0.30406E-01 1704 0.670E-01 0.177E-01
DAV: 2 -0.242889987350E+04 0.23952E-03 -0.75002E-03 2067 0.116E-01 0.111E-01
DAV: 3 -0.242889939695E+04 0.47655E-03 -0.25899E-03 2022 0.652E-02 0.935E-02
DAV: 4 -0.242889891246E+04 0.48449E-03 -0.84806E-04 2247 0.417E-02 0.783E-02
DAV: 5 -0.242889873937E+04 0.17309E-03 -0.30454E-04 1986 0.203E-02 0.811E-02
DAV: 6 -0.242889876040E+04 -0.21037E-04 -0.30872E-05 1608 0.567E-03 0.838E-02
DAV: 7 -0.242890035001E+04 -0.15896E-02 -0.62190E-04 2589 0.133E-01 0.116E-01
DAV: 8 -0.242890171956E+04 -0.13696E-02 -0.32924E-03 2346 0.121E-01 0.144E-01
DAV: 9 -0.242890326785E+04 -0.15483E-02 -0.22815E-03 2103 0.960E-02 0.180E-01
DAV: 10 -0.242890170166E+04 0.15662E-02 -0.18820E-03 2067 0.920E-02 0.126E-01
DAV: 11 -0.242889938489E+04 0.23168E-02 -0.25902E-03 2463 0.171E-01 0.113E-01
DAV: 12 -0.242889814401E+04 0.12409E-02 -0.48291E-03 2202 0.119E-01 0.124E-01
DAV: 13 -0.242889738863E+04 0.75537E-03 -0.18904E-03 2148 0.644E-02 0.158E-01
DAV: 14 -0.242889776560E+04 -0.37696E-03 -0.20075E-04 2031 0.213E-02 0.145E-01
DAV: 15 -0.242889765702E+04 0.10857E-03 -0.63438E-05 1815 0.851E-03 0.143E-01
DAV: 16 -0.242889772952E+04 -0.72502E-04 -0.16043E-05 1284 0.638E-03 0.139E-01
DAV: 17 -0.242889863335E+04 -0.90383E-03 -0.27793E-04 2571 0.573E-02 0.101E-01
DAV: 18 -0.242889967379E+04 -0.10404E-02 -0.10996E-03 2616 0.892E-02 0.956E-02
DAV: 19 -0.242890017956E+04 -0.50577E-03 -0.10517E-03 2058 0.506E-02 0.103E-01
DAV: 20 -0.242890039319E+04 -0.21363E-03 -0.20216E-04 2040 0.237E-02 0.108E-01
DAV: 21 -0.242890053324E+04 -0.14005E-03 -0.44420E-05 1932 0.147E-02 0.108E-01
DAV: 22 -0.242890077353E+04 -0.24029E-03 -0.81952E-06 1527 0.224E-02 0.104E-01
DAV: 23 -0.242890121381E+04 -0.44028E-03 -0.13014E-04 2202 0.374E-02 0.103E-01
DAV: 24 -0.242890218156E+04 -0.96775E-03 -0.32516E-04 2319 0.709E-02 0.114E-01
DAV: 25 -0.242890250028E+04 -0.31872E-03 -0.73529E-04 2013 0.284E-02 0.135E-01
DAV: 26 -0.242890250485E+04 -0.45703E-05 -0.49008E-05 1806 0.668E-03
60 F= -.24289025E+04 E0= -.24289117E+04 d E =-.359547E-02
curvature: -1.94 expect dE=-0.985E-02 dE for cont linesearch -0.190E-03
ZBRENT: increasing intervall
opt : 0.8413 next Energy= -2428.902518 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890058615E+04 0.19141E-02 -0.12163E+00 1704 0.134E+00 0.295E-01
DAV: 2 -0.242890141339E+04 -0.82724E-03 -0.27552E-02 2004 0.204E-01 0.172E-01
DAV: 3 -0.242890076840E+04 0.64499E-03 -0.49306E-03 2040 0.845E-02 0.120E-01
DAV: 4 -0.242890030555E+04 0.46285E-03 -0.19926E-03 2265 0.539E-02 0.804E-02
DAV: 5 -0.242889970995E+04 0.59561E-03 -0.72251E-04 2040 0.530E-02 0.543E-02
DAV: 6 -0.242889909341E+04 0.61653E-03 -0.54494E-04 2292 0.617E-02 0.614E-02
DAV: 7 -0.242890008310E+04 -0.98969E-03 -0.63442E-04 2490 0.946E-02 0.541E-02
DAV: 8 -0.242890079230E+04 -0.70920E-03 -0.12685E-03 2391 0.740E-02 0.709E-02
DAV: 9 -0.242890037386E+04 0.41844E-03 -0.44636E-04 2094 0.455E-02 0.744E-02
DAV: 10 -0.242889974535E+04 0.62852E-03 -0.64954E-04 2832 0.712E-02 0.720E-02
DAV: 11 -0.242889759451E+04 0.21508E-02 -0.18231E-03 2733 0.160E-01 0.143E-01
DAV: 12 -0.242890022427E+04 -0.26298E-02 -0.20766E-03 2760 0.215E-01 0.569E-02
DAV: 13 -0.242890484773E+04 -0.46235E-02 -0.10245E-02 2796 0.298E-01 0.170E-01
DAV: 14 -0.242890695437E+04 -0.21066E-02 -0.94097E-03 1986 0.926E-02 0.247E-01
DAV: 15 -0.242890672397E+04 0.23040E-03 -0.43117E-04 1995 0.215E-02 0.256E-01
DAV: 16 -0.242890756972E+04 -0.84575E-03 -0.53406E-05 2103 0.270E-02 0.275E-01
DAV: 17 -0.242890715334E+04 0.41638E-03 -0.20052E-05 1725 0.125E-02 0.269E-01
DAV: 18 -0.242890427647E+04 0.28769E-02 -0.87931E-04 2922 0.102E-01 0.198E-01
DAV: 19 -0.242890276953E+04 0.15069E-02 -0.30673E-03 2229 0.944E-02 0.125E-01
DAV: 20 -0.242890251247E+04 0.25706E-03 -0.18260E-03 2031 0.533E-02 0.128E-01
DAV: 21 -0.242890255127E+04 -0.38808E-04 -0.87196E-05 1824 0.932E-03 0.132E-01
DAV: 22 -0.242890257169E+04 -0.20417E-04 -0.12609E-06 1050 0.231E-03 0.132E-01
DAV: 23 -0.242890268105E+04 -0.10936E-03 -0.10011E-06 1383 0.622E-03 0.134E-01
DAV: 24 -0.242890266577E+04 0.15281E-04 -0.67744E-06 987 0.238E-03 0.132E-01
DAV: 25 -0.242890275192E+04 -0.86151E-04 -0.11847E-05 1239 0.371E-03 0.140E-01
DAV: 26 -0.242890332892E+04 -0.57699E-03 -0.42514E-05 1887 0.276E-02 0.157E-01
DAV: 27 -0.242890391320E+04 -0.58428E-03 -0.11664E-04 2085 0.281E-02 0.174E-01
DAV: 28 -0.242890328433E+04 0.62887E-03 -0.57222E-05 2184 0.339E-02 0.166E-01
DAV: 29 -0.242890335865E+04 -0.74316E-04 -0.25066E-05 1626 0.497E-03 0.169E-01
DAV: 30 -0.242890346194E+04 -0.10330E-03 -0.87710E-07 1275 0.532E-03 0.172E-01
DAV: 31 -0.242890353714E+04 -0.75198E-04 -0.43476E-06 1302 0.406E-03 0.174E-01
DAV: 32 -0.242890327716E+04 0.25998E-03 -0.10172E-05 1554 0.190E-02 0.178E-01
DAV: 33 -0.242890250294E+04 0.77422E-03 -0.35779E-04 2616 0.617E-02 0.184E-01
DAV: 34 -0.242890216596E+04 0.33698E-03 -0.54487E-04 2058 0.355E-02 0.185E-01
DAV: 35 -0.242890210501E+04 0.60945E-04 -0.14898E-04 2022 0.137E-02 0.195E-01
DAV: 36 -0.242890200916E+04 0.95847E-04 -0.56035E-06 1257 0.354E-03 0.187E-01
DAV: 37 -0.242890168218E+04 0.32699E-03 -0.20743E-05 1698 0.199E-02 0.174E-01
DAV: 38 -0.242890172879E+04 -0.46615E-04 -0.20240E-05 1581 0.479E-03 0.178E-01
DAV: 39 -0.242890186353E+04 -0.13473E-03 -0.14615E-06 1428 0.104E-02 0.181E-01
DAV: 40 -0.242890240913E+04 -0.54561E-03 -0.49809E-04 2661 0.709E-02 0.155E-01
DAV: 41 -0.242890227456E+04 0.13458E-03 -0.58141E-04 1932 0.223E-02 0.132E-01
DAV: 42 -0.242890197323E+04 0.30133E-03 -0.25274E-05 1797 0.225E-02 0.131E-01
DAV: 43 -0.242890189498E+04 0.78242E-04 -0.74387E-05 1950 0.105E-02 0.133E-01
DAV: 44 -0.242890190853E+04 -0.13542E-04 -0.88950E-06 1086 0.312E-03 0.137E-01
DAV: 45 -0.242890179957E+04 0.10895E-03 -0.35822E-06 1473 0.116E-02 0.144E-01
DAV: 46 -0.242890187741E+04 -0.77836E-04 -0.10188E-04 1923 0.105E-02 0.181E-01
DAV: 47 -0.242890194705E+04 -0.69646E-04 -0.52882E-06 1329 0.742E-03 0.183E-01
DAV: 48 -0.242890193567E+04 0.11390E-04 -0.44812E-06 897 0.238E-03 0.182E-01
DAV: 49 -0.242890197206E+04 -0.36399E-04 -0.16188E-06 951 0.433E-03 0.180E-01
DAV: 50 -0.242890188803E+04 0.84035E-04 -0.10394E-06 1230 0.689E-03 0.181E-01
DAV: 51 -0.242890179743E+04 0.90600E-04 -0.66717E-06 1419 0.825E-03 0.182E-01
DAV: 52 -0.242890061322E+04 0.11842E-02 -0.45800E-04 2706 0.103E-01 0.169E-01
DAV: 53 -0.242890069710E+04 -0.83876E-04 -0.77442E-04 1905 0.205E-02 0.184E-01
DAV: 54 -0.242890072145E+04 -0.24350E-04 -0.10092E-05 1482 0.367E-03 0.183E-01
DAV: 55 -0.242890068884E+04 0.32607E-04 -0.30355E-06 1293 0.580E-03 0.183E-01
DAV: 56 -0.242890071934E+04 -0.30500E-04 -0.89014E-07 1221 0.504E-03 0.183E-01
DAV: 57 -0.242889958950E+04 0.11298E-02 -0.35160E-04 2265 0.760E-02 0.115E-01
DAV: 58 -0.242889939623E+04 0.19327E-03 -0.40129E-04 1995 0.216E-02 0.106E-01
DAV: 59 -0.242889936115E+04 0.35077E-04 -0.51247E-05 1941 0.772E-03 0.108E-01
DAV: 60 -0.242889933605E+04 0.25094E-04 -0.17343E-06 1131 0.164E-03 0.106E-01
DAV: 61 -0.242889925918E+04 0.76869E-04 -0.15769E-05 1527 0.492E-03 0.102E-01
DAV: 62 -0.242889886658E+04 0.39261E-03 -0.24468E-04 2409 0.438E-02 0.113E-01
DAV: 63 -0.242889751077E+04 0.13558E-02 -0.46538E-04 2418 0.813E-02 0.165E-01
DAV: 64 -0.242889872857E+04 -0.12178E-02 -0.49805E-04 2274 0.713E-02 0.124E-01
DAV: 65 -0.242889889266E+04 -0.16410E-03 -0.24497E-04 1968 0.160E-02 0.116E-01
DAV: 66 -0.242889904607E+04 -0.15341E-03 -0.70228E-05 2256 0.196E-02 0.105E-01
DAV: 67 -0.242889998685E+04 -0.94078E-03 -0.48104E-04 2958 0.113E-01 0.772E-02
DAV: 68 -0.242890087880E+04 -0.89195E-03 -0.25663E-03 2292 0.978E-02 0.864E-02
DAV: 69 -0.242890140386E+04 -0.52506E-03 -0.15574E-03 2049 0.510E-02 0.103E-01
DAV: 70 -0.242890142111E+04 -0.17253E-04 -0.11101E-04 1914 0.988E-03 0.105E-01
DAV: 71 -0.242890145368E+04 -0.32576E-04 -0.26245E-06 1077 0.296E-03 0.105E-01
DAV: 72 -0.242890191950E+04 -0.46581E-03 -0.82178E-05 2364 0.333E-02 0.120E-01
DAV: 73 -0.242890198872E+04 -0.69218E-04 -0.15846E-04 1923 0.112E-02 0.134E-01
DAV: 74 -0.242890216249E+04 -0.17377E-03 -0.30723E-06 1491 0.112E-02 0.136E-01
DAV: 75 -0.242890233475E+04 -0.17227E-03 -0.30165E-05 1725 0.116E-02 0.143E-01
DAV: 76 -0.242890252562E+04 -0.19087E-03 -0.27352E-05 1761 0.128E-02 0.149E-01
DAV: 77 -0.242890263091E+04 -0.10529E-03 -0.49092E-05 1896 0.891E-03 0.160E-01
DAV: 78 -0.242890266520E+04 -0.34298E-04 -0.24173E-06 1113 0.298E-03 0.158E-01
DAV: 79 -0.242890266585E+04 -0.64135E-06 -0.10630E-06 987 0.102E-03
61 F= -.24289027E+04 E0= -.24289117E+04 d E =-.375647E-02
curvature: -0.14 expect dE=-0.205E-02 dE for cont linesearch -0.104E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6056 next Energy= -2428.902923 (dE=-0.401E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890256252E+04 0.10269E-03 -0.26519E-01 1704 0.625E-01 0.194E-01
DAV: 2 -0.242890154892E+04 0.10136E-02 -0.79486E-03 2148 0.138E-01 0.116E-01
DAV: 3 -0.242890108726E+04 0.46166E-03 -0.45803E-03 2022 0.827E-02 0.995E-02
DAV: 4 -0.242890067189E+04 0.41536E-03 -0.11700E-03 2247 0.436E-02 0.608E-02
DAV: 5 -0.242890015389E+04 0.51800E-03 -0.23663E-04 2040 0.436E-02 0.507E-02
DAV: 6 -0.242889882801E+04 0.13259E-02 -0.62201E-04 2589 0.101E-01 0.865E-02
DAV: 7 -0.242890059868E+04 -0.17707E-02 -0.70976E-04 2616 0.148E-01 0.501E-02
DAV: 8 -0.242890199594E+04 -0.13973E-02 -0.30924E-03 2463 0.115E-01 0.101E-01
DAV: 9 -0.242890287143E+04 -0.87549E-03 -0.19972E-03 2076 0.622E-02 0.146E-01
DAV: 10 -0.242890282414E+04 0.47290E-04 -0.38696E-04 1923 0.195E-02 0.155E-01
DAV: 11 -0.242890411923E+04 -0.12951E-02 -0.21115E-04 2535 0.637E-02 0.172E-01
DAV: 12 -0.242890264019E+04 0.14790E-02 -0.18752E-04 2463 0.726E-02 0.154E-01
DAV: 13 -0.242890080843E+04 0.18318E-02 -0.14080E-03 2787 0.123E-01 0.115E-01
DAV: 14 -0.242889847103E+04 0.23374E-02 -0.35885E-03 2400 0.189E-01 0.145E-01
DAV: 15 -0.242889799301E+04 0.47802E-03 -0.52029E-03 2031 0.826E-02 0.145E-01
DAV: 16 -0.242889846508E+04 -0.47208E-03 -0.46260E-04 2067 0.298E-02 0.114E-01
DAV: 17 -0.242889863031E+04 -0.16522E-03 -0.74177E-05 1950 0.119E-02 0.108E-01
DAV: 18 -0.242889884098E+04 -0.21067E-03 -0.47604E-06 1500 0.143E-02 0.985E-02
DAV: 19 -0.242890015788E+04 -0.13169E-02 -0.64229E-04 2715 0.121E-01 0.665E-02
DAV: 20 -0.242890198856E+04 -0.18307E-02 -0.30298E-03 2391 0.165E-01 0.132E-01
DAV: 21 -0.242890264868E+04 -0.66011E-03 -0.36112E-03 1977 0.556E-02 0.147E-01
DAV: 22 -0.242890268470E+04 -0.36023E-04 -0.79542E-05 2031 0.863E-03 0.145E-01
DAV: 23 -0.242890261520E+04 0.69498E-04 -0.23131E-06 1239 0.423E-03 0.144E-01
DAV: 24 -0.242890256866E+04 0.46543E-04 -0.15567E-05 1545 0.706E-03 0.159E-01
DAV: 25 -0.242890263268E+04 -0.64023E-04 -0.45297E-06 1248 0.500E-03 0.157E-01
DAV: 26 -0.242890260917E+04 0.23510E-04 -0.38517E-06 1005 0.463E-03 0.167E-01
DAV: 27 -0.242890279711E+04 -0.18794E-03 -0.27701E-05 1797 0.180E-02 0.150E-01
DAV: 28 -0.242890318000E+04 -0.38289E-03 -0.15327E-04 2319 0.282E-02 0.152E-01
DAV: 29 -0.242890316072E+04 0.19282E-04 -0.87862E-05 1887 0.929E-03 0.152E-01
DAV: 30 -0.242890350337E+04 -0.34265E-03 -0.96646E-06 1563 0.206E-02 0.153E-01
DAV: 31 -0.242890361233E+04 -0.10897E-03 -0.74908E-05 1941 0.951E-03 0.159E-01
DAV: 32 -0.242890355167E+04 0.60668E-04 -0.79823E-06 1140 0.406E-03 0.159E-01
DAV: 33 -0.242890367303E+04 -0.12137E-03 -0.34114E-07 1131 0.603E-03 0.161E-01
DAV: 34 -0.242890376864E+04 -0.95606E-04 -0.54398E-06 1338 0.519E-03 0.164E-01
DAV: 35 -0.242890340524E+04 0.36340E-03 -0.10337E-05 1545 0.173E-02 0.159E-01
DAV: 36 -0.242890222675E+04 0.11785E-02 -0.29656E-04 2490 0.653E-02 0.139E-01
DAV: 37 -0.242890074608E+04 0.14807E-02 -0.11882E-03 2454 0.109E-01 0.112E-01
DAV: 38 -0.242890072402E+04 0.22061E-04 -0.16257E-03 1986 0.386E-02 0.886E-02
DAV: 39 -0.242890083113E+04 -0.10711E-03 -0.45357E-05 1950 0.114E-02 0.889E-02
DAV: 40 -0.242890080054E+04 0.30592E-04 -0.63569E-06 1131 0.382E-03 0.896E-02
DAV: 41 -0.242890076408E+04 0.36457E-04 -0.37478E-07 1257 0.353E-03 0.899E-02
DAV: 42 -0.242890064006E+04 0.12402E-03 -0.37436E-06 1491 0.115E-02 0.912E-02
DAV: 43 -0.242890041274E+04 0.22732E-03 -0.42486E-05 1914 0.213E-02 0.922E-02
DAV: 44 -0.242890029492E+04 0.11782E-03 -0.70122E-05 1959 0.137E-02 0.895E-02
DAV: 45 -0.242890034116E+04 -0.46234E-04 -0.24256E-05 1635 0.612E-03 0.893E-02
DAV: 46 -0.242890034671E+04 -0.55465E-05 -0.22468E-06 969 0.163E-03
62 F= -.24289003E+04 E0= -.24289121E+04 d E =-.143733E-02
curvature: -3.42 expect dE=-0.224E-01 dE for cont linesearch -0.431E-07
trial: gam= 0.89031 g(F)= 0.654E-02 g(S)= 0.000E+00 ort =-0.283E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.567E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890071528E+04 -0.37412E-03 -0.15307E-01 1704 0.478E-01 0.139E-01
DAV: 2 -0.242890029042E+04 0.42485E-03 -0.47409E-03 2040 0.983E-02 0.948E-02
DAV: 3 -0.242889967331E+04 0.61712E-03 -0.15384E-03 2049 0.571E-02 0.102E-01
DAV: 4 -0.242889960207E+04 0.71235E-04 -0.29773E-04 1932 0.191E-02 0.108E-01
DAV: 5 -0.242889969917E+04 -0.97097E-04 -0.17576E-05 1554 0.544E-03 0.108E-01
DAV: 6 -0.242890102708E+04 -0.13279E-02 -0.99348E-04 2490 0.873E-02 0.170E-01
DAV: 7 -0.242890188142E+04 -0.85434E-03 -0.16551E-03 2220 0.796E-02 0.208E-01
DAV: 8 -0.242890220538E+04 -0.32395E-03 -0.97247E-04 2031 0.351E-02 0.199E-01
DAV: 9 -0.242890219924E+04 0.61399E-05 -0.48488E-05 1770 0.666E-03
63 F= -.24289022E+04 E0= -.24289129E+04 d E =-.185253E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001853 1 .order -0.001097 -0.001228 -0.000966
step: 0.7537(harm= 0.8831) dis= 0.00453 next Energy= -2428.903224 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890100347E+04 0.12019E-02 -0.13813E+00 1704 0.143E+00 0.384E-01
DAV: 2 -0.242890234670E+04 -0.13432E-02 -0.30970E-02 1995 0.205E-01 0.194E-01
DAV: 3 -0.242890125972E+04 0.10870E-02 -0.20289E-03 2058 0.758E-02 0.128E-01
DAV: 4 -0.242889999935E+04 0.12604E-02 -0.26859E-03 2409 0.931E-02 0.120E-01
DAV: 5 -0.242889934015E+04 0.65920E-03 -0.16366E-03 2031 0.524E-02 0.131E-01
DAV: 6 -0.242890077206E+04 -0.14319E-02 -0.73397E-04 2382 0.672E-02 0.131E-01
DAV: 7 -0.242890167674E+04 -0.90468E-03 -0.15175E-03 2355 0.802E-02 0.128E-01
DAV: 8 -0.242890272776E+04 -0.10510E-02 -0.13364E-03 2409 0.106E-01 0.125E-01
DAV: 9 -0.242890305443E+04 -0.32667E-03 -0.17063E-03 1959 0.421E-02 0.110E-01
DAV: 10 -0.242890337367E+04 -0.31924E-03 -0.38869E-05 1932 0.197E-02 0.116E-01
DAV: 11 -0.242890318235E+04 0.19132E-03 -0.21749E-05 1788 0.128E-02 0.112E-01
DAV: 12 -0.242890221509E+04 0.96726E-03 -0.28710E-04 2346 0.656E-02 0.101E-01
DAV: 13 -0.242889935730E+04 0.28578E-02 -0.20614E-03 2445 0.170E-01 0.190E-01
DAV: 14 -0.242889767499E+04 0.16823E-02 -0.37206E-03 2058 0.844E-02 0.258E-01
DAV: 15 -0.242889754854E+04 0.12645E-03 -0.87303E-04 1923 0.299E-02 0.247E-01
DAV: 16 -0.242889753994E+04 0.85969E-05 -0.11142E-05 1509 0.353E-03
64 F= -.24288975E+04 E0= -.24289203E+04 d E =0.280676E-02
curvature: -3.71 expect dE=-0.657E-01 dE for cont linesearch -0.628E-03
ZBRENT: interpolating
opt : 0.5408 next Energy= -2428.897870 (dE= 0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889766066E+04 -0.11212E-03 -0.19578E-01 1704 0.538E-01 0.279E-01
DAV: 2 -0.242889017626E+04 0.74844E-02 -0.10850E-02 2535 0.185E-01 0.386E-01
DAV: 3 -0.242889688729E+04 -0.67110E-02 -0.50914E-03 2184 0.119E-01 0.310E-01
DAV: 4 -0.242889999641E+04 -0.31091E-02 -0.14262E-02 2760 0.155E-01 0.191E-01
DAV: 5 -0.242890192173E+04 -0.19253E-02 -0.43325E-03 2094 0.124E-01 0.176E-01
DAV: 6 -0.242890318694E+04 -0.12652E-02 -0.20787E-03 2193 0.862E-02 0.195E-01
DAV: 7 -0.242890348496E+04 -0.29802E-03 -0.77652E-04 2013 0.325E-02 0.212E-01
DAV: 8 -0.242890345021E+04 0.34752E-04 -0.38360E-05 1833 0.720E-03 0.221E-01
DAV: 9 -0.242890474489E+04 -0.12947E-02 -0.49334E-04 2382 0.104E-01 0.186E-01
DAV: 10 -0.242890670222E+04 -0.19573E-02 -0.19262E-03 2319 0.112E-01 0.207E-01
DAV: 11 -0.242890661138E+04 0.90832E-04 -0.14127E-03 1923 0.345E-02 0.226E-01
DAV: 12 -0.242890699298E+04 -0.38160E-03 -0.41836E-05 2049 0.171E-02 0.233E-01
DAV: 13 -0.242890679497E+04 0.19801E-03 -0.12117E-05 1473 0.802E-03 0.230E-01
DAV: 14 -0.242890598592E+04 0.80906E-03 -0.18340E-04 2274 0.375E-02 0.202E-01
DAV: 15 -0.242889974696E+04 0.62390E-02 -0.80883E-03 3093 0.361E-01 0.202E-01
DAV: 16 -0.242889412798E+04 0.56190E-02 -0.34636E-02 2112 0.310E-01 0.425E-01
DAV: 17 -0.242889145055E+04 0.26774E-02 -0.15789E-02 2040 0.148E-01 0.542E-01
DAV: 18 -0.242888693087E+04 0.45197E-02 -0.10425E-02 2958 0.119E-01 0.633E-01
DAV: 19 -0.242888588899E+04 0.10419E-02 -0.25814E-03 2040 0.480E-02 0.680E-01
DAV: 20 -0.242888663784E+04 -0.74885E-03 -0.11949E-02 2715 0.969E-02 0.542E-01
DAV: 21 -0.242888504227E+04 0.15956E-02 -0.43735E-04 2049 0.382E-02 0.569E-01
DAV: 22 -0.242888880919E+04 -0.37669E-02 -0.55143E-03 2859 0.969E-02 0.497E-01
DAV: 23 -0.242888755004E+04 0.12591E-02 -0.64376E-04 2040 0.351E-02 0.518E-01
DAV: 24 -0.242888942883E+04 -0.18788E-02 -0.50602E-04 2112 0.395E-02 0.494E-01
DAV: 25 -0.242889117691E+04 -0.17481E-02 -0.44560E-04 2157 0.345E-02 0.500E-01
DAV: 26 -0.242889115597E+04 0.20935E-04 -0.17095E-04 2022 0.190E-02 0.502E-01
DAV: 27 -0.242889206270E+04 -0.90673E-03 -0.73647E-05 2274 0.246E-02 0.475E-01
DAV: 28 -0.242889266897E+04 -0.60626E-03 -0.24305E-04 2400 0.392E-02 0.433E-01
DAV: 29 -0.242889182743E+04 0.84153E-03 -0.75699E-04 2328 0.826E-02 0.379E-01
DAV: 30 -0.242889248261E+04 -0.65517E-03 -0.15580E-03 2256 0.779E-02 0.321E-01
DAV: 31 -0.242889258937E+04 -0.10676E-03 -0.76860E-04 1995 0.320E-02 0.317E-01
DAV: 32 -0.242889326986E+04 -0.68049E-03 -0.12323E-04 1878 0.203E-02 0.312E-01
DAV: 33 -0.242889720332E+04 -0.39335E-02 -0.30113E-03 3021 0.128E-01 0.236E-01
DAV: 34 -0.242889912548E+04 -0.19222E-02 -0.36647E-03 2058 0.892E-02 0.207E-01
DAV: 35 -0.242889939974E+04 -0.27425E-03 -0.65477E-04 2040 0.370E-02 0.199E-01
DAV: 36 -0.242890077175E+04 -0.13720E-02 -0.54147E-04 2760 0.877E-02 0.148E-01
DAV: 37 -0.242890155868E+04 -0.78693E-03 -0.14212E-03 2058 0.676E-02 0.168E-01
DAV: 38 -0.242890142958E+04 0.12910E-03 -0.47406E-04 2085 0.346E-02 0.194E-01
DAV: 39 -0.242890138518E+04 0.44398E-04 -0.13069E-04 1986 0.124E-02 0.194E-01
DAV: 40 -0.242890125688E+04 0.12830E-03 -0.52812E-06 1266 0.620E-03 0.195E-01
DAV: 41 -0.242890128316E+04 -0.26275E-04 -0.35332E-06 1014 0.257E-03 0.193E-01
DAV: 42 -0.242890099377E+04 0.28939E-03 -0.88015E-06 1563 0.126E-02 0.198E-01
DAV: 43 -0.242890022393E+04 0.76983E-03 -0.21440E-04 2463 0.357E-02 0.211E-01
DAV: 44 -0.242890127075E+04 -0.10468E-02 -0.17239E-04 2319 0.395E-02 0.196E-01
DAV: 45 -0.242890032446E+04 0.94630E-03 -0.20868E-05 1941 0.442E-02 0.205E-01
DAV: 46 -0.242889970744E+04 0.61702E-03 -0.16936E-04 2193 0.314E-02 0.207E-01
DAV: 47 -0.242890075437E+04 -0.10469E-02 -0.13478E-04 2337 0.473E-02 0.192E-01
DAV: 48 -0.242890102270E+04 -0.26833E-03 -0.14967E-04 1977 0.146E-02 0.195E-01
DAV: 49 -0.242890111284E+04 -0.90137E-04 -0.24759E-05 1662 0.675E-03 0.196E-01
DAV: 50 -0.242890105172E+04 0.61116E-04 -0.40140E-06 1041 0.343E-03 0.197E-01
DAV: 51 -0.242890127246E+04 -0.22074E-03 -0.28904E-06 1410 0.962E-03 0.192E-01
DAV: 52 -0.242890303743E+04 -0.17650E-02 -0.21214E-03 2706 0.113E-01 0.209E-01
DAV: 53 -0.242890339150E+04 -0.35407E-03 -0.15664E-03 2058 0.468E-02 0.222E-01
DAV: 54 -0.242890341622E+04 -0.24719E-04 -0.88944E-05 2175 0.312E-02 0.203E-01
DAV: 55 -0.242890350424E+04 -0.88020E-04 -0.19709E-04 2040 0.190E-02 0.202E-01
DAV: 56 -0.242890363843E+04 -0.13419E-03 -0.15577E-05 1599 0.148E-02 0.202E-01
DAV: 57 -0.242890465441E+04 -0.10160E-02 -0.33488E-04 2643 0.928E-02 0.206E-01
DAV: 58 -0.242890435937E+04 0.29504E-03 -0.35841E-04 1959 0.340E-02 0.223E-01
DAV: 59 -0.242890382508E+04 0.53429E-03 -0.11220E-04 2337 0.395E-02 0.218E-01
DAV: 60 -0.242890315913E+04 0.66595E-03 -0.36419E-04 2364 0.575E-02 0.231E-01
DAV: 61 -0.242890183918E+04 0.13200E-02 -0.74534E-04 2517 0.959E-02 0.258E-01
DAV: 62 -0.242890218144E+04 -0.34227E-03 -0.10582E-03 1986 0.428E-02 0.225E-01
DAV: 63 -0.242890299509E+04 -0.81365E-03 -0.17278E-04 2409 0.442E-02 0.222E-01
DAV: 64 -0.242890429263E+04 -0.12975E-02 -0.62770E-04 2544 0.858E-02 0.228E-01
DAV: 65 -0.242890767848E+04 -0.33859E-02 -0.22928E-03 2571 0.226E-01 0.274E-01
DAV: 66 -0.242890779286E+04 -0.11438E-03 -0.52981E-03 1932 0.641E-02 0.343E-01
DAV: 67 -0.242890948879E+04 -0.16959E-02 -0.45915E-04 2481 0.923E-02 0.340E-01
DAV: 68 -0.242890903472E+04 0.45407E-03 -0.46633E-04 1995 0.241E-02 0.352E-01
DAV: 69 -0.242890895849E+04 0.76231E-04 -0.61515E-05 1986 0.101E-02 0.349E-01
DAV: 70 -0.242890896959E+04 -0.11102E-04 -0.77450E-06 1284 0.505E-03 0.344E-01
DAV: 71 -0.242890873560E+04 0.23398E-03 -0.16465E-05 1554 0.111E-02 0.333E-01
DAV: 72 -0.242890676250E+04 0.19731E-02 -0.12150E-03 2760 0.146E-01 0.252E-01
DAV: 73 -0.242890585758E+04 0.90492E-03 -0.29471E-03 2058 0.844E-02 0.208E-01
DAV: 74 -0.242890567243E+04 0.18515E-03 -0.10104E-03 2013 0.368E-02 0.198E-01
DAV: 75 -0.242890470549E+04 0.96694E-03 -0.18012E-04 2589 0.529E-02 0.179E-01
DAV: 76 -0.242890424450E+04 0.46098E-03 -0.43111E-04 2238 0.459E-02 0.164E-01
DAV: 77 -0.242890290038E+04 0.13441E-02 -0.59696E-04 2652 0.106E-01 0.151E-01
DAV: 78 -0.242890246756E+04 0.43282E-03 -0.20391E-03 2058 0.688E-02 0.160E-01
DAV: 79 -0.242890229444E+04 0.17312E-03 -0.49998E-04 2049 0.303E-02 0.165E-01
DAV: 80 -0.242890204713E+04 0.24731E-03 -0.47023E-05 2004 0.202E-02 0.165E-01
DAV: 81 -0.242890173192E+04 0.31520E-03 -0.91169E-05 2238 0.283E-02 0.166E-01
DAV: 82 -0.242890433426E+04 -0.26023E-02 -0.25650E-03 3021 0.271E-01 0.150E-01
DAV: 83 -0.242890397709E+04 0.35717E-03 -0.34590E-03 1986 0.666E-02 0.164E-01
DAV: 84 -0.242890394000E+04 0.37094E-04 -0.47617E-04 2040 0.255E-02 0.142E-01
DAV: 85 -0.242890420786E+04 -0.26786E-03 -0.43988E-05 2094 0.201E-02 0.143E-01
DAV: 86 -0.242890491067E+04 -0.70281E-03 -0.15535E-04 2436 0.444E-02 0.159E-01
DAV: 87 -0.242890545321E+04 -0.54254E-03 -0.44883E-04 2058 0.364E-02 0.184E-01
DAV: 88 -0.242890549329E+04 -0.40084E-04 -0.15031E-04 1923 0.130E-02 0.191E-01
DAV: 89 -0.242890551686E+04 -0.23568E-04 -0.25532E-06 1392 0.697E-03 0.190E-01
DAV: 90 -0.242890593136E+04 -0.41450E-03 -0.15814E-05 1653 0.248E-02 0.200E-01
DAV: 91 -0.242890565224E+04 0.27911E-03 -0.84085E-06 1590 0.233E-02 0.192E-01
DAV: 92 -0.242890149324E+04 0.41590E-02 -0.30675E-03 3039 0.254E-01 0.137E-01
DAV: 93 -0.242890141552E+04 0.77721E-04 -0.59796E-03 1968 0.797E-02 0.114E-01
DAV: 94 -0.242890177475E+04 -0.35924E-03 -0.56376E-04 1977 0.329E-02 0.954E-02
DAV: 95 -0.242890159915E+04 0.17561E-03 -0.14773E-05 1707 0.169E-02 0.100E-01
DAV: 96 -0.242890137915E+04 0.22000E-03 -0.69459E-05 2148 0.208E-02 0.106E-01
DAV: 97 -0.242890281542E+04 -0.14363E-02 -0.48464E-04 2661 0.127E-01 0.949E-02
DAV: 98 -0.242890297758E+04 -0.16216E-03 -0.10011E-03 1923 0.253E-02 0.102E-01
DAV: 99 -0.242890298683E+04 -0.92505E-05 -0.48539E-05 1986 0.691E-03
65 F= -.24289030E+04 E0= -.24289136E+04 d E =-.264013E-02
curvature: -1.95 expect dE=-0.900E-02 dE for cont linesearch -0.768E-05
trial: gam= 0.64098 g(F)= 0.462E-02 g(S)= 0.000E+00 ort = 0.473E-03 (trialstep = 0.259E+00)
search vector abs. value= 0.285E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890371898E+04 -0.74140E-03 -0.15152E-01 1704 0.474E-01 0.148E-01
DAV: 2 -0.242890312589E+04 0.59309E-03 -0.41237E-03 2076 0.937E-02 0.936E-02
DAV: 3 -0.242890247356E+04 0.65233E-03 -0.15575E-03 2112 0.636E-02 0.880E-02
DAV: 4 -0.242890200802E+04 0.46555E-03 -0.67316E-04 2112 0.422E-02 0.827E-02
DAV: 5 -0.242890218079E+04 -0.17277E-03 -0.20533E-04 2004 0.159E-02 0.848E-02
DAV: 6 -0.242890285491E+04 -0.67413E-03 -0.27840E-04 2634 0.549E-02 0.764E-02
DAV: 7 -0.242890460793E+04 -0.17530E-02 -0.21238E-03 2688 0.151E-01 0.947E-02
DAV: 8 -0.242890493266E+04 -0.32473E-03 -0.28177E-03 1932 0.455E-02 0.127E-01
DAV: 9 -0.242890368654E+04 0.12461E-02 -0.45230E-04 2796 0.873E-02 0.100E-01
DAV: 10 -0.242890110806E+04 0.25785E-02 -0.67018E-03 2760 0.220E-01 0.166E-01
DAV: 11 -0.242890188725E+04 -0.77919E-03 -0.29689E-03 1977 0.794E-02 0.105E-01
DAV: 12 -0.242890765769E+04 -0.57704E-02 -0.21092E-02 2859 0.382E-01 0.298E-01
DAV: 13 -0.242890996136E+04 -0.23037E-02 -0.17893E-02 1914 0.123E-01 0.480E-01
DAV: 14 -0.242891164655E+04 -0.16852E-02 -0.50915E-04 2724 0.459E-02 0.525E-01
DAV: 15 -0.242891073159E+04 0.91496E-03 -0.20656E-04 1977 0.163E-02 0.483E-01
DAV: 16 -0.242891294788E+04 -0.22163E-02 -0.14732E-03 1950 0.388E-02 0.619E-01
DAV: 17 -0.242891266493E+04 0.28295E-03 -0.73344E-05 2058 0.203E-02 0.633E-01
DAV: 18 -0.242891329956E+04 -0.63463E-03 -0.11135E-04 2004 0.107E-02 0.665E-01
DAV: 19 -0.242891212328E+04 0.11763E-02 -0.28085E-04 1833 0.179E-02 0.610E-01
DAV: 20 -0.242891186461E+04 0.25867E-03 -0.28475E-04 2130 0.606E-02 0.660E-01
DAV: 21 -0.242891182004E+04 0.44572E-04 -0.43154E-04 2067 0.414E-02 0.690E-01
DAV: 22 -0.242890965427E+04 0.21658E-02 -0.11703E-03 2013 0.530E-02 0.606E-01
DAV: 23 -0.242890948846E+04 0.16580E-03 -0.31799E-04 1860 0.176E-02 0.579E-01
DAV: 24 -0.242890871375E+04 0.77471E-03 -0.59998E-05 2202 0.413E-02 0.578E-01
DAV: 25 -0.242890800072E+04 0.71303E-03 -0.30213E-04 2238 0.392E-02 0.569E-01
DAV: 26 -0.242890675087E+04 0.12499E-02 -0.79048E-04 1995 0.437E-02 0.513E-01
DAV: 27 -0.242890655479E+04 0.19608E-03 -0.20718E-04 1986 0.165E-02 0.493E-01
DAV: 28 -0.242890630800E+04 0.24679E-03 -0.15196E-05 1617 0.115E-02 0.490E-01
DAV: 29 -0.242890542527E+04 0.88273E-03 -0.21552E-04 2310 0.320E-02 0.464E-01
DAV: 30 -0.242890541644E+04 0.88281E-05 -0.12597E-04 1968 0.116E-02 0.453E-01
DAV: 31 -0.242890536205E+04 0.54388E-04 -0.10989E-06 1401 0.618E-03 0.457E-01
DAV: 32 -0.242890538735E+04 -0.25304E-04 -0.35748E-06 1383 0.658E-03 0.450E-01
DAV: 33 -0.242890538831E+04 -0.95530E-06 -0.17191E-06 960 0.119E-03
66 F= -.24289054E+04 E0= -.24289183E+04 d E =-.240148E-02
trial-energy change: -0.002401 1 .order -0.000884 -0.001275 -0.000493
step: 0.2713(harm= 0.4222) dis= 0.00124 next Energy= -2428.905400 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890527310E+04 0.11425E-03 -0.33565E-04 1914 0.245E-02 0.454E-01
DAV: 2 -0.242890033987E+04 0.49332E-02 -0.16892E-02 2238 0.194E-01 0.239E-01
DAV: 3 -0.242889681671E+04 0.35232E-02 -0.11467E-02 2022 0.141E-01 0.348E-01
DAV: 4 -0.242889609124E+04 0.72547E-03 -0.25654E-03 1941 0.538E-02 0.334E-01
DAV: 5 -0.242889587998E+04 0.21126E-03 -0.96716E-05 2013 0.111E-02 0.338E-01
DAV: 6 -0.242890165257E+04 -0.57726E-02 -0.47182E-03 2193 0.146E-01 0.328E-01
DAV: 7 -0.242890292406E+04 -0.12715E-02 -0.60691E-03 2490 0.147E-01 0.256E-01
DAV: 8 -0.242890361951E+04 -0.69545E-03 -0.40647E-03 2013 0.769E-02 0.206E-01
DAV: 9 -0.242890370254E+04 -0.83034E-04 -0.18428E-04 1977 0.134E-02 0.201E-01
DAV: 10 -0.242890444204E+04 -0.73950E-03 -0.11824E-04 2265 0.441E-02 0.233E-01
DAV: 11 -0.242890698176E+04 -0.25397E-02 -0.11978E-03 2328 0.131E-01 0.326E-01
DAV: 12 -0.242890364885E+04 0.33329E-02 -0.11602E-03 2553 0.194E-01 0.253E-01
DAV: 13 -0.242889959620E+04 0.40527E-02 -0.48885E-03 2481 0.202E-01 0.275E-01
DAV: 14 -0.242889921004E+04 0.38616E-03 -0.47875E-03 1941 0.633E-02 0.300E-01
DAV: 15 -0.242889727290E+04 0.19371E-02 -0.41010E-04 2130 0.395E-02 0.299E-01
DAV: 16 -0.242889994069E+04 -0.26678E-02 -0.60162E-04 2400 0.846E-02 0.201E-01
DAV: 17 -0.242890258311E+04 -0.26424E-02 -0.24914E-03 2715 0.174E-01 0.122E-01
DAV: 18 -0.242890352759E+04 -0.94448E-03 -0.35410E-03 2004 0.662E-02 0.107E-01
DAV: 19 -0.242890358152E+04 -0.53935E-04 -0.35472E-04 1941 0.187E-02 0.990E-02
DAV: 20 -0.242890356946E+04 0.12066E-04 -0.48354E-06 1320 0.460E-03 0.101E-01
DAV: 21 -0.242890336216E+04 0.20729E-03 -0.10849E-04 2301 0.273E-02 0.111E-01
DAV: 22 -0.242890396100E+04 -0.59883E-03 -0.80473E-04 2022 0.297E-02 0.174E-01
DAV: 23 -0.242890485022E+04 -0.88923E-03 -0.14588E-04 2166 0.509E-02 0.204E-01
DAV: 24 -0.242890634591E+04 -0.14957E-02 -0.57966E-04 2202 0.763E-02 0.256E-01
DAV: 25 -0.242890688097E+04 -0.53506E-03 -0.77782E-04 2031 0.335E-02 0.258E-01
DAV: 26 -0.242890709680E+04 -0.21583E-03 -0.14502E-04 2166 0.213E-02 0.246E-01
DAV: 27 -0.242890653604E+04 0.56076E-03 -0.11715E-04 2067 0.206E-02 0.216E-01
DAV: 28 -0.242890636563E+04 0.17041E-03 -0.34116E-05 1905 0.672E-03 0.204E-01
DAV: 29 -0.242890591972E+04 0.44590E-03 -0.11474E-04 2058 0.146E-02 0.169E-01
DAV: 30 -0.242890568972E+04 0.23001E-03 -0.64859E-05 2004 0.108E-02 0.150E-01
DAV: 31 -0.242890559381E+04 0.95904E-04 -0.36634E-05 1860 0.754E-03 0.139E-01
DAV: 32 -0.242890546726E+04 0.12656E-03 -0.29070E-04 2004 0.227E-02 0.131E-01
DAV: 33 -0.242890525091E+04 0.21635E-03 -0.16715E-04 2058 0.181E-02 0.148E-01
DAV: 34 -0.242890511133E+04 0.13958E-03 -0.98747E-05 2013 0.147E-02 0.175E-01
DAV: 35 -0.242890462736E+04 0.48397E-03 -0.31329E-05 1887 0.314E-02 0.185E-01
DAV: 36 -0.242890369611E+04 0.93125E-03 -0.27379E-04 2319 0.648E-02 0.196E-01
DAV: 37 -0.242890373647E+04 -0.40357E-04 -0.42176E-04 1905 0.169E-02 0.180E-01
DAV: 38 -0.242890381616E+04 -0.79687E-04 -0.33102E-06 1392 0.608E-03 0.179E-01
DAV: 39 -0.242890382150E+04 -0.53428E-05 -0.44691E-06 1014 0.210E-03
67 F= -.24289038E+04 E0= -.24289149E+04 d E =-.834668E-03
curvature: -0.18 expect dE=-0.410E-03 dE for cont linesearch -0.466E-04
ZBRENT: increasing intervall
opt : 0.2960 next Energy= -2428.903909 (dE=-0.923E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890389401E+04 -0.77850E-04 -0.13852E-03 1752 0.453E-02 0.182E-01
DAV: 2 -0.242890291418E+04 0.97983E-03 -0.14541E-03 2598 0.678E-02 0.124E-01
DAV: 3 -0.242890198530E+04 0.92888E-03 -0.27284E-03 2292 0.770E-02 0.135E-01
DAV: 4 -0.242890073989E+04 0.12454E-02 -0.16586E-03 2175 0.721E-02 0.128E-01
DAV: 5 -0.242890218674E+04 -0.14469E-02 -0.80771E-04 2211 0.727E-02 0.960E-02
DAV: 6 -0.242890349206E+04 -0.13053E-02 -0.22897E-03 2571 0.118E-01 0.800E-02
DAV: 7 -0.242890591817E+04 -0.24261E-02 -0.37171E-03 2454 0.170E-01 0.141E-01
DAV: 8 -0.242890702960E+04 -0.11114E-02 -0.42633E-03 2022 0.718E-02 0.196E-01
DAV: 9 -0.242890699856E+04 0.31036E-04 -0.16625E-04 1986 0.122E-02 0.202E-01
DAV: 10 -0.242890715173E+04 -0.15317E-03 -0.51206E-06 1437 0.668E-03 0.203E-01
DAV: 11 -0.242890387196E+04 0.32798E-02 -0.12124E-03 2715 0.166E-01 0.165E-01
DAV: 12 -0.242890341601E+04 0.45596E-03 -0.31138E-03 2004 0.622E-02 0.129E-01
DAV: 13 -0.242890291452E+04 0.50149E-03 -0.60326E-04 2382 0.508E-02 0.134E-01
DAV: 14 -0.242890277873E+04 0.13579E-03 -0.29869E-04 2004 0.227E-02 0.136E-01
DAV: 15 -0.242890249345E+04 0.28528E-03 -0.44300E-05 2040 0.230E-02 0.158E-01
DAV: 16 -0.242890346082E+04 -0.96737E-03 -0.38837E-04 2661 0.813E-02 0.986E-02
DAV: 17 -0.242890433406E+04 -0.87324E-03 -0.25106E-03 2049 0.675E-02 0.213E-01
DAV: 18 -0.242890288526E+04 0.14488E-02 -0.63889E-04 2346 0.938E-02 0.173E-01
DAV: 19 -0.242890226964E+04 0.61562E-03 -0.12503E-03 2040 0.548E-02 0.153E-01
DAV: 20 -0.242890208948E+04 0.18016E-03 -0.20983E-04 2094 0.238E-02 0.179E-01
DAV: 21 -0.242890165391E+04 0.43557E-03 -0.45196E-05 2004 0.264E-02 0.194E-01
DAV: 22 -0.242890228745E+04 -0.63354E-03 -0.82281E-05 2274 0.391E-02 0.157E-01
DAV: 23 -0.242890265829E+04 -0.37084E-03 -0.12212E-04 2184 0.274E-02 0.133E-01
DAV: 24 -0.242890381581E+04 -0.11575E-02 -0.30371E-04 2571 0.921E-02 0.116E-01
DAV: 25 -0.242890517162E+04 -0.13558E-02 -0.13287E-03 2346 0.982E-02 0.128E-01
DAV: 26 -0.242890630565E+04 -0.11340E-02 -0.16804E-03 2076 0.703E-02 0.167E-01
DAV: 27 -0.242890683552E+04 -0.52986E-03 -0.51451E-04 2022 0.341E-02 0.188E-01
DAV: 28 -0.242890718596E+04 -0.35044E-03 -0.72633E-05 2121 0.185E-02 0.195E-01
DAV: 29 -0.242890731593E+04 -0.12997E-03 -0.49274E-05 1932 0.943E-03 0.201E-01
DAV: 30 -0.242890723305E+04 0.82879E-04 -0.51051E-06 1194 0.421E-03 0.201E-01
DAV: 31 -0.242890675600E+04 0.47705E-03 -0.18866E-05 1644 0.214E-02 0.195E-01
DAV: 32 -0.242890434590E+04 0.24101E-02 -0.81662E-04 2715 0.128E-01 0.169E-01
DAV: 33 -0.242890363705E+04 0.70886E-03 -0.20277E-03 2049 0.674E-02 0.147E-01
DAV: 34 -0.242890344833E+04 0.18872E-03 -0.69082E-04 2058 0.327E-02 0.122E-01
DAV: 35 -0.242890305597E+04 0.39236E-03 -0.53023E-05 2211 0.296E-02 0.126E-01
DAV: 36 -0.242890267866E+04 0.37731E-03 -0.11924E-04 2166 0.291E-02 0.131E-01
DAV: 37 -0.242890228387E+04 0.39479E-03 -0.10387E-04 2211 0.299E-02 0.139E-01
DAV: 38 -0.242890240495E+04 -0.12109E-03 -0.12126E-04 1932 0.126E-02 0.126E-01
DAV: 39 -0.242890209273E+04 0.31223E-03 -0.47175E-07 1527 0.203E-02 0.137E-01
DAV: 40 -0.242890208958E+04 0.31467E-05 -0.31946E-05 1743 0.409E-03
68 F= -.24289021E+04 E0= -.24289167E+04 d E =0.897253E-03
curvature: -0.34 expect dE=-0.136E-02 dE for cont linesearch -0.381E-04
ZBRENT: increasing intervall
opt : 0.3455 next Energy= -2428.902132 (dE= 0.854E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890215545E+04 -0.62728E-04 -0.55327E-03 1734 0.906E-02 0.135E-01
DAV: 2 -0.242890055095E+04 0.16045E-02 -0.20295E-03 2787 0.863E-02 0.151E-01
DAV: 3 -0.242890123930E+04 -0.68835E-03 -0.76269E-04 2040 0.323E-02 0.134E-01
DAV: 4 -0.242890354703E+04 -0.23077E-02 -0.52192E-03 2886 0.164E-01 0.125E-01
DAV: 5 -0.242890516677E+04 -0.16197E-02 -0.50045E-03 2049 0.103E-01 0.204E-01
DAV: 6 -0.242890415409E+04 0.10127E-02 -0.11237E-03 2094 0.691E-02 0.211E-01
DAV: 7 -0.242890427446E+04 -0.12037E-03 -0.22729E-04 1878 0.136E-02 0.197E-01
DAV: 8 -0.242890457616E+04 -0.30170E-03 -0.19546E-05 1608 0.170E-02 0.205E-01
DAV: 9 -0.242890647427E+04 -0.18981E-02 -0.13444E-03 2526 0.918E-02 0.280E-01
DAV: 10 -0.242890750138E+04 -0.10271E-02 -0.20488E-03 2022 0.520E-02 0.361E-01
DAV: 11 -0.242890835236E+04 -0.85098E-03 -0.16925E-04 2625 0.348E-02 0.388E-01
DAV: 12 -0.242890827163E+04 0.80731E-04 -0.16697E-04 1887 0.129E-02 0.399E-01
DAV: 13 -0.242890802245E+04 0.24918E-03 -0.47320E-06 1419 0.986E-03 0.395E-01
DAV: 14 -0.242890088183E+04 0.71406E-02 -0.75570E-03 3021 0.309E-01 0.297E-01
DAV: 15 -0.242890223594E+04 -0.13541E-02 -0.80223E-03 1905 0.741E-02 0.184E-01
DAV: 16 -0.242890209424E+04 0.14170E-03 -0.21552E-04 2139 0.162E-02 0.187E-01
DAV: 17 -0.242890234189E+04 -0.24766E-03 -0.20068E-05 1680 0.136E-02 0.184E-01
DAV: 18 -0.242890351110E+04 -0.11692E-02 -0.39371E-04 2724 0.769E-02 0.181E-01
DAV: 19 -0.242890350298E+04 0.81162E-05 -0.47207E-04 1932 0.189E-02 0.194E-01
DAV: 20 -0.242890362942E+04 -0.12644E-03 -0.17186E-05 1662 0.703E-03 0.198E-01
DAV: 21 -0.242890372884E+04 -0.99418E-04 -0.22671E-05 1563 0.723E-03 0.202E-01
DAV: 22 -0.242890387134E+04 -0.14250E-03 -0.69954E-06 1428 0.939E-03 0.203E-01
DAV: 23 -0.242890594329E+04 -0.20719E-02 -0.15656E-03 2769 0.105E-01 0.293E-01
DAV: 24 -0.242890670261E+04 -0.75932E-03 -0.19860E-03 1995 0.474E-02 0.367E-01
DAV: 25 -0.242890641276E+04 0.28985E-03 -0.87252E-05 2013 0.143E-02 0.364E-01
DAV: 26 -0.242890632209E+04 0.90665E-04 -0.19545E-05 1626 0.724E-03 0.364E-01
DAV: 27 -0.242890622970E+04 0.92390E-04 -0.42400E-06 1437 0.104E-02 0.375E-01
DAV: 28 -0.242890602076E+04 0.20894E-03 -0.99056E-05 2166 0.296E-02 0.410E-01
DAV: 29 -0.242890602302E+04 -0.22573E-05 -0.78830E-05 1869 0.765E-03
69 F= -.24289060E+04 E0= -.24289167E+04 d E =-.303618E-02
curvature: -0.38 expect dE=-0.106E-02 dE for cont linesearch -0.450E-04
ZBRENT: increasing intervall
opt : 0.4444 next Energy= -2428.906210 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890612045E+04 -0.99688E-04 -0.22130E-02 1704 0.181E-01 0.406E-01
DAV: 2 -0.242890278330E+04 0.33371E-02 -0.13761E-02 2274 0.173E-01 0.222E-01
DAV: 3 -0.242890198239E+04 0.80092E-03 -0.13052E-02 2013 0.111E-01 0.218E-01
DAV: 4 -0.242890028322E+04 0.16992E-02 -0.51060E-03 2355 0.752E-02 0.154E-01
DAV: 5 -0.242890078599E+04 -0.50277E-03 -0.74915E-04 1968 0.279E-02 0.133E-01
DAV: 6 -0.242890352381E+04 -0.27378E-02 -0.54315E-03 2859 0.184E-01 0.157E-01
DAV: 7 -0.242890510819E+04 -0.15844E-02 -0.68552E-03 2040 0.996E-02 0.242E-01
DAV: 8 -0.242890594179E+04 -0.83359E-03 -0.26145E-04 2436 0.599E-02 0.234E-01
DAV: 9 -0.242890789375E+04 -0.19520E-02 -0.90729E-04 2688 0.964E-02 0.274E-01
DAV: 10 -0.242890392303E+04 0.39707E-02 -0.18314E-03 2634 0.194E-01 0.215E-01
DAV: 11 -0.242890248661E+04 0.14364E-02 -0.40275E-03 2229 0.105E-01 0.182E-01
DAV: 12 -0.242890081852E+04 0.16681E-02 -0.19140E-03 2427 0.101E-01 0.203E-01
DAV: 13 -0.242889910662E+04 0.17119E-02 -0.13171E-03 2184 0.755E-02 0.253E-01
DAV: 14 -0.242889937792E+04 -0.27130E-03 -0.54038E-04 1932 0.231E-02 0.229E-01
DAV: 15 -0.242889932750E+04 0.50418E-04 -0.12179E-05 1464 0.376E-03 0.233E-01
DAV: 16 -0.242889954370E+04 -0.21620E-03 -0.95930E-06 1410 0.740E-03 0.227E-01
DAV: 17 -0.242889990747E+04 -0.36377E-03 -0.18191E-05 1653 0.141E-02 0.214E-01
DAV: 18 -0.242890151933E+04 -0.16119E-02 -0.23376E-04 2535 0.750E-02 0.152E-01
DAV: 19 -0.242890276560E+04 -0.12463E-02 -0.79508E-04 2445 0.808E-02 0.121E-01
DAV: 20 -0.242890321434E+04 -0.44874E-03 -0.93159E-04 2049 0.379E-02 0.124E-01
DAV: 21 -0.242890325197E+04 -0.37631E-04 -0.86501E-05 1932 0.955E-03 0.128E-01
DAV: 22 -0.242890360807E+04 -0.35610E-03 -0.24912E-05 1869 0.257E-02 0.118E-01
DAV: 23 -0.242890437388E+04 -0.76581E-03 -0.25524E-04 2247 0.555E-02 0.102E-01
DAV: 24 -0.242890483257E+04 -0.45869E-03 -0.43956E-04 2004 0.344E-02 0.112E-01
DAV: 25 -0.242890477422E+04 0.58351E-04 -0.13600E-04 1923 0.123E-02 0.118E-01
DAV: 26 -0.242890473730E+04 0.36912E-04 -0.30986E-06 1176 0.321E-03 0.117E-01
DAV: 27 -0.242890469272E+04 0.44586E-04 -0.13104E-06 1167 0.340E-03 0.117E-01
DAV: 28 -0.242890457805E+04 0.11467E-03 -0.23751E-06 1401 0.793E-03 0.116E-01
DAV: 29 -0.242890508642E+04 -0.50837E-03 -0.13067E-05 1716 0.326E-02 0.119E-01
DAV: 30 -0.242890483056E+04 0.25586E-03 -0.36923E-06 1500 0.163E-02 0.117E-01
DAV: 31 -0.242890483754E+04 -0.69785E-05 -0.33377E-06 1122 0.147E-03
70 F= -.24289048E+04 E0= -.24289152E+04 d E =-.185071E-02
curvature: -1.57 expect dE=-0.411E-02 dE for cont linesearch -0.121E-03
ZBRENT: increasing intervall
opt : 0.6423 next Energy= -2428.905059 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890481406E+04 0.16500E-04 -0.88535E-02 1704 0.362E-01 0.144E-01
DAV: 2 -0.242890384426E+04 0.96980E-03 -0.33721E-03 2283 0.967E-02 0.106E-01
DAV: 3 -0.242890319320E+04 0.65105E-03 -0.24303E-03 2067 0.647E-02 0.971E-02
DAV: 4 -0.242890233177E+04 0.86143E-03 -0.52527E-04 2319 0.555E-02 0.921E-02
DAV: 5 -0.242890374577E+04 -0.14140E-02 -0.51292E-04 2328 0.853E-02 0.835E-02
DAV: 6 -0.242890602347E+04 -0.22777E-02 -0.29703E-03 2562 0.161E-01 0.113E-01
DAV: 7 -0.242890366646E+04 0.23570E-02 -0.15264E-03 2472 0.154E-01 0.966E-02
DAV: 8 -0.242889122227E+04 0.12444E-01 -0.11307E-02 2976 0.376E-01 0.370E-01
DAV: 9 -0.242889799810E+04 -0.67758E-02 -0.86608E-03 2049 0.135E-01 0.233E-01
DAV: 10 -0.242890143197E+04 -0.34339E-02 -0.26522E-03 2751 0.127E-01 0.131E-01
DAV: 11 -0.242890160537E+04 -0.17340E-03 -0.15097E-03 1932 0.368E-02 0.120E-01
DAV: 12 -0.242890461836E+04 -0.30130E-02 -0.16734E-03 2976 0.207E-01 0.862E-02
DAV: 13 -0.242890608991E+04 -0.14716E-02 -0.50694E-03 2013 0.819E-02 0.137E-01
DAV: 14 -0.242890725443E+04 -0.11645E-02 -0.64542E-04 2490 0.631E-02 0.159E-01
DAV: 15 -0.242890691782E+04 0.33661E-03 -0.53089E-04 1977 0.272E-02 0.162E-01
DAV: 16 -0.242890632205E+04 0.59577E-03 -0.74594E-05 2193 0.295E-02 0.152E-01
DAV: 17 -0.242890504845E+04 0.12736E-02 -0.35864E-04 2499 0.696E-02 0.133E-01
DAV: 18 -0.242890289465E+04 0.21538E-02 -0.13189E-03 2445 0.133E-01 0.129E-01
DAV: 19 -0.242890107653E+04 0.18181E-02 -0.29944E-03 2301 0.117E-01 0.163E-01
DAV: 20 -0.242890088397E+04 0.19257E-03 -0.19924E-03 1959 0.474E-02 0.168E-01
DAV: 21 -0.242890045781E+04 0.42615E-03 -0.41989E-05 2094 0.174E-02 0.182E-01
DAV: 22 -0.242889864822E+04 0.18096E-02 -0.20581E-04 2580 0.584E-02 0.251E-01
DAV: 23 -0.242889759851E+04 0.10497E-02 -0.51186E-04 2022 0.331E-02 0.276E-01
DAV: 24 -0.242889857918E+04 -0.98067E-03 -0.18356E-04 2076 0.276E-02 0.240E-01
DAV: 25 -0.242889884273E+04 -0.26355E-03 -0.53574E-05 1896 0.854E-03 0.234E-01
DAV: 26 -0.242889977432E+04 -0.93160E-03 -0.39732E-05 1923 0.280E-02 0.198E-01
DAV: 27 -0.242890020702E+04 -0.43269E-03 -0.85646E-05 2031 0.150E-02 0.186E-01
DAV: 28 -0.242889976634E+04 0.44068E-03 -0.24898E-05 1851 0.163E-02 0.205E-01
DAV: 29 -0.242890042028E+04 -0.65394E-03 -0.78364E-06 1554 0.240E-02 0.176E-01
DAV: 30 -0.242890015413E+04 0.26615E-03 -0.20771E-05 1941 0.148E-02 0.185E-01
DAV: 31 -0.242890106834E+04 -0.91422E-03 -0.73733E-05 2247 0.398E-02 0.146E-01
DAV: 32 -0.242890158231E+04 -0.51397E-03 -0.22504E-04 2022 0.269E-02 0.133E-01
DAV: 33 -0.242890150385E+04 0.78464E-04 -0.96666E-05 1914 0.106E-02 0.138E-01
DAV: 34 -0.242890145586E+04 0.47985E-04 -0.21310E-06 1302 0.320E-03 0.140E-01
DAV: 35 -0.242890190857E+04 -0.45271E-03 -0.77664E-06 1599 0.243E-02 0.123E-01
DAV: 36 -0.242890246386E+04 -0.55529E-03 -0.18904E-04 2319 0.387E-02 0.113E-01
DAV: 37 -0.242890285937E+04 -0.39551E-03 -0.29185E-04 2013 0.289E-02 0.112E-01
DAV: 38 -0.242890304797E+04 -0.18860E-03 -0.11581E-04 2094 0.158E-02 0.112E-01
DAV: 39 -0.242890314883E+04 -0.10086E-03 -0.13918E-05 1491 0.768E-03 0.111E-01
DAV: 40 -0.242890316356E+04 -0.14733E-04 -0.86200E-06 1077 0.333E-03 0.113E-01
DAV: 41 -0.242890338082E+04 -0.21726E-03 -0.33312E-06 1545 0.142E-02 0.109E-01
DAV: 42 -0.242890362341E+04 -0.24258E-03 -0.52703E-05 1896 0.171E-02 0.110E-01
DAV: 43 -0.242890381601E+04 -0.19260E-03 -0.48044E-05 1986 0.145E-02 0.111E-01
DAV: 44 -0.242890381629E+04 -0.28223E-06 -0.27138E-05 1527 0.511E-03
71 F= -.24289038E+04 E0= -.24289158E+04 d E =-.829459E-03
curvature: -2.88 expect dE=-0.184E-01 dE for cont linesearch -0.244E-04
trial: gam= 1.55162 g(F)= 0.640E-02 g(S)= 0.000E+00 ort =-0.491E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.735E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890433246E+04 -0.51645E-03 -0.94380E-02 1704 0.373E-01 0.133E-01
DAV: 2 -0.242890338774E+04 0.94472E-03 -0.35016E-03 2283 0.945E-02 0.111E-01
DAV: 3 -0.242890275523E+04 0.63251E-03 -0.19065E-03 2049 0.557E-02 0.105E-01
DAV: 4 -0.242890242834E+04 0.32689E-03 -0.26068E-04 2058 0.241E-02 0.109E-01
DAV: 5 -0.242890337612E+04 -0.94778E-03 -0.15425E-04 2427 0.463E-02 0.956E-02
DAV: 6 -0.242890555214E+04 -0.21760E-02 -0.24107E-03 2697 0.160E-01 0.117E-01
DAV: 7 -0.242890634951E+04 -0.79737E-03 -0.34774E-03 1995 0.570E-02 0.144E-01
DAV: 8 -0.242890616670E+04 0.18281E-03 -0.14298E-04 2004 0.175E-02 0.136E-01
DAV: 9 -0.242890602517E+04 0.14153E-03 -0.36944E-04 1977 0.243E-02 0.133E-01
DAV: 10 -0.242890484136E+04 0.11838E-02 -0.40136E-04 2112 0.662E-02 0.129E-01
DAV: 11 -0.242890268454E+04 0.21568E-02 -0.57722E-03 2067 0.178E-01 0.418E-01
DAV: 12 -0.242890269353E+04 -0.89860E-05 -0.28710E-03 1977 0.500E-02 0.421E-01
DAV: 13 -0.242890186534E+04 0.82818E-03 -0.87789E-04 2040 0.306E-02 0.343E-01
DAV: 14 -0.242890216259E+04 -0.29725E-03 -0.22117E-05 1662 0.137E-02 0.326E-01
DAV: 15 -0.242890436279E+04 -0.22002E-02 -0.15745E-03 2220 0.168E-01 0.170E-01
DAV: 16 -0.242890909334E+04 -0.47306E-02 -0.50002E-03 2220 0.261E-01 0.345E-01
DAV: 17 -0.242890799861E+04 0.10947E-02 -0.36169E-03 1968 0.903E-02 0.264E-01
DAV: 18 -0.242890666931E+04 0.13293E-02 -0.23645E-04 2445 0.698E-02 0.239E-01
DAV: 19 -0.242890482119E+04 0.18481E-02 -0.94648E-04 2544 0.117E-01 0.212E-01
DAV: 20 -0.242890032075E+04 0.45004E-02 -0.26503E-03 2409 0.223E-01 0.289E-01
DAV: 21 -0.242889690904E+04 0.34117E-02 -0.79912E-03 2058 0.131E-01 0.369E-01
DAV: 22 -0.242889658139E+04 0.32766E-03 -0.17271E-03 1950 0.427E-02 0.385E-01
DAV: 23 -0.242889656163E+04 0.19755E-04 -0.32911E-05 1806 0.543E-03 0.385E-01
DAV: 24 -0.242889704442E+04 -0.48278E-03 -0.18838E-05 1482 0.117E-02 0.375E-01
DAV: 25 -0.242889633142E+04 0.71300E-03 -0.31796E-05 1536 0.148E-02 0.383E-01
DAV: 26 -0.242889338694E+04 0.29445E-02 -0.64002E-04 2310 0.558E-02 0.405E-01
DAV: 27 -0.242889300952E+04 0.37742E-03 -0.22301E-04 1932 0.129E-02 0.404E-01
DAV: 28 -0.242889278587E+04 0.22364E-03 -0.13596E-05 1500 0.601E-03 0.407E-01
DAV: 29 -0.242889332451E+04 -0.53864E-03 -0.42462E-05 1482 0.107E-02 0.406E-01
DAV: 30 -0.242889449487E+04 -0.11704E-02 -0.22278E-04 1986 0.240E-02 0.393E-01
DAV: 31 -0.242889577089E+04 -0.12760E-02 -0.24004E-04 2004 0.253E-02 0.373E-01
DAV: 32 -0.242889651268E+04 -0.74179E-03 -0.19783E-04 2076 0.249E-02 0.348E-01
DAV: 33 -0.242889788502E+04 -0.13723E-02 -0.31372E-04 2499 0.413E-02 0.304E-01
DAV: 34 -0.242890109832E+04 -0.32133E-02 -0.10117E-03 2886 0.112E-01 0.187E-01
DAV: 35 -0.242890261257E+04 -0.15142E-02 -0.18085E-03 2076 0.796E-02 0.155E-01
DAV: 36 -0.242890305927E+04 -0.44670E-03 -0.10716E-03 2022 0.376E-02 0.146E-01
DAV: 37 -0.242890331194E+04 -0.25267E-03 -0.29769E-05 1905 0.154E-02 0.146E-01
DAV: 38 -0.242890347312E+04 -0.16118E-03 -0.30613E-05 1950 0.114E-02 0.145E-01
DAV: 39 -0.242890398597E+04 -0.51285E-03 -0.16571E-05 1950 0.328E-02 0.139E-01
DAV: 40 -0.242890493894E+04 -0.95298E-03 -0.29940E-04 2472 0.697E-02 0.132E-01
DAV: 41 -0.242890566426E+04 -0.72531E-03 -0.82596E-04 2103 0.573E-02 0.125E-01
DAV: 42 -0.242890593121E+04 -0.26695E-03 -0.62406E-04 2022 0.284E-02 0.124E-01
DAV: 43 -0.242890606926E+04 -0.13806E-03 -0.32177E-05 1806 0.109E-02 0.126E-01
DAV: 44 -0.242890623481E+04 -0.16554E-03 -0.20069E-05 1635 0.121E-02 0.129E-01
DAV: 45 -0.242890641048E+04 -0.17567E-03 -0.21756E-05 1761 0.119E-02 0.132E-01
DAV: 46 -0.242890678124E+04 -0.37077E-03 -0.18544E-05 1743 0.215E-02 0.136E-01
DAV: 47 -0.242890733950E+04 -0.55826E-03 -0.11157E-04 2148 0.306E-02 0.143E-01
DAV: 48 -0.242890814226E+04 -0.80275E-03 -0.16451E-04 2238 0.413E-02 0.157E-01
DAV: 49 -0.242890867865E+04 -0.53639E-03 -0.32977E-04 2013 0.293E-02 0.173E-01
DAV: 50 -0.242890869383E+04 -0.15180E-04 -0.82831E-05 1896 0.882E-03 0.176E-01
DAV: 51 -0.242890881296E+04 -0.11914E-03 -0.13256E-06 1302 0.494E-03 0.177E-01
DAV: 52 -0.242890679873E+04 0.20142E-02 -0.28630E-04 2454 0.898E-02 0.158E-01
DAV: 53 -0.242890650381E+04 0.29492E-03 -0.65594E-04 1968 0.257E-02 0.144E-01
DAV: 54 -0.242890587794E+04 0.62588E-03 -0.54905E-05 2058 0.373E-02 0.139E-01
DAV: 55 -0.242890532635E+04 0.55158E-03 -0.25118E-04 2166 0.377E-02 0.133E-01
DAV: 56 -0.242890488165E+04 0.44471E-03 -0.22059E-04 2184 0.346E-02 0.129E-01
DAV: 57 -0.242890652580E+04 -0.16441E-02 -0.57803E-04 2400 0.103E-01 0.130E-01
DAV: 58 -0.242890760354E+04 -0.10777E-02 -0.13076E-03 2175 0.591E-02 0.154E-01
DAV: 59 -0.242890868609E+04 -0.10825E-02 -0.57227E-04 2364 0.555E-02 0.181E-01
DAV: 60 -0.242890865636E+04 0.29728E-04 -0.40143E-04 1887 0.192E-02 0.195E-01
DAV: 61 -0.242890954174E+04 -0.88538E-03 -0.44294E-05 2049 0.360E-02 0.209E-01
DAV: 62 -0.242890564346E+04 0.38983E-02 -0.10720E-03 2652 0.176E-01 0.165E-01
DAV: 63 -0.242890595703E+04 -0.31357E-03 -0.14828E-03 1941 0.282E-02 0.129E-01
DAV: 64 -0.242890504885E+04 0.90818E-03 -0.19965E-04 2436 0.566E-02 0.131E-01
DAV: 65 -0.242890366638E+04 0.13825E-02 -0.66887E-04 2436 0.896E-02 0.149E-01
DAV: 66 -0.242890311656E+04 0.54982E-03 -0.12132E-03 2067 0.485E-02 0.147E-01
DAV: 67 -0.242890166222E+04 0.14543E-02 -0.20617E-04 2706 0.719E-02 0.192E-01
DAV: 68 -0.242890196172E+04 -0.29951E-03 -0.43831E-04 1941 0.206E-02 0.162E-01
DAV: 69 -0.242890192702E+04 0.34700E-04 -0.22574E-05 1617 0.493E-03 0.166E-01
DAV: 70 -0.242890192933E+04 -0.23034E-05 -0.20848E-06 1032 0.139E-03
72 F= -.24289019E+04 E0= -.24289190E+04 d E =0.188697E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.001887 1 .order -0.000699 -0.000734 -0.000664
step: 0.5206(harm= 1.3709) dis= 0.00386 next Energy= -2428.907681 (dE=-0.386E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890200431E+04 -0.77286E-04 -0.84941E-01 1704 0.112E+00 0.273E-01
DAV: 2 -0.242890067988E+04 0.13244E-02 -0.21376E-02 2112 0.189E-01 0.259E-01
DAV: 3 -0.242889896316E+04 0.17167E-02 -0.39645E-03 2040 0.742E-02 0.262E-01
DAV: 4 -0.242890071760E+04 -0.17544E-02 -0.90114E-04 2202 0.458E-02 0.228E-01
DAV: 5 -0.242890437297E+04 -0.36554E-02 -0.27750E-03 2814 0.170E-01 0.157E-01
DAV: 6 -0.242890590836E+04 -0.15354E-02 -0.69836E-03 2049 0.113E-01 0.147E-01
DAV: 7 -0.242890706779E+04 -0.11594E-02 -0.11719E-03 2283 0.899E-02 0.133E-01
DAV: 8 -0.242891028757E+04 -0.32198E-02 -0.18881E-03 2796 0.179E-01 0.180E-01
DAV: 9 -0.242891304486E+04 -0.27573E-02 -0.50223E-03 2067 0.110E-01 0.245E-01
DAV: 10 -0.242891113962E+04 0.19052E-02 -0.16623E-03 2085 0.733E-02 0.242E-01
DAV: 11 -0.242890812738E+04 0.30122E-02 -0.15548E-03 2535 0.127E-01 0.188E-01
DAV: 12 -0.242890393683E+04 0.41906E-02 -0.51516E-03 2526 0.248E-01 0.152E-01
DAV: 13 -0.242890166862E+04 0.22682E-02 -0.10158E-02 2067 0.161E-01 0.200E-01
DAV: 14 -0.242890089980E+04 0.76883E-03 -0.27782E-03 2040 0.618E-02 0.225E-01
DAV: 15 -0.242889977789E+04 0.11219E-02 -0.17070E-04 2247 0.305E-02 0.259E-01
DAV: 16 -0.242890169849E+04 -0.19206E-02 -0.33635E-04 2463 0.558E-02 0.187E-01
DAV: 17 -0.242890217411E+04 -0.47563E-03 -0.19570E-04 2004 0.178E-02 0.177E-01
DAV: 18 -0.242890254307E+04 -0.36896E-03 -0.50754E-05 2112 0.158E-02 0.165E-01
DAV: 19 -0.242890373101E+04 -0.11879E-02 -0.93722E-05 2346 0.550E-02 0.119E-01
DAV: 20 -0.242890505071E+04 -0.13197E-02 -0.53652E-04 2445 0.880E-02 0.919E-02
DAV: 21 -0.242890583348E+04 -0.78277E-03 -0.11864E-03 2094 0.626E-02 0.905E-02
DAV: 22 -0.242890604146E+04 -0.20798E-03 -0.55441E-04 2022 0.267E-02 0.859E-02
DAV: 23 -0.242890674949E+04 -0.70802E-03 -0.10540E-04 2382 0.503E-02 0.915E-02
DAV: 24 -0.242890776626E+04 -0.10168E-02 -0.44494E-04 2319 0.663E-02 0.110E-01
DAV: 25 -0.242890812676E+04 -0.36050E-03 -0.61637E-04 2013 0.280E-02 0.118E-01
DAV: 26 -0.242890805795E+04 0.68801E-04 -0.56364E-05 1914 0.834E-03 0.117E-01
DAV: 27 -0.242890807409E+04 -0.16132E-04 -0.23094E-06 1032 0.203E-03 0.117E-01
DAV: 28 -0.242890803004E+04 0.44048E-04 -0.38101E-07 1023 0.324E-03 0.117E-01
DAV: 29 -0.242890804667E+04 -0.16635E-04 -0.32038E-06 1149 0.533E-03 0.117E-01
DAV: 30 -0.242890818023E+04 -0.13355E-03 -0.44868E-05 1833 0.119E-02 0.122E-01
DAV: 31 -0.242890818071E+04 -0.48637E-06 -0.27964E-05 1590 0.649E-03
73 F= -.24289082E+04 E0= -.24289176E+04 d E =-.436442E-02
curvature: -4.74 expect dE=-0.294E-01 dE for cont linesearch -0.119E-03
ZBRENT: extrapolating
opt : 0.6620 next Energy= -2428.908277 (dE=-0.446E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890825933E+04 -0.79099E-04 -0.11141E-01 1704 0.406E-01 0.148E-01
DAV: 2 -0.242890710983E+04 0.11495E-02 -0.39396E-03 2274 0.102E-01 0.103E-01
DAV: 3 -0.242890648371E+04 0.62612E-03 -0.29164E-03 2076 0.672E-02 0.898E-02
DAV: 4 -0.242890564168E+04 0.84203E-03 -0.69203E-04 2301 0.667E-02 0.643E-02
DAV: 5 -0.242890404145E+04 0.16002E-02 -0.63319E-04 2670 0.102E-01 0.959E-02
DAV: 6 -0.242890681801E+04 -0.27766E-02 -0.13806E-03 2607 0.195E-01 0.705E-02
DAV: 7 -0.242890773224E+04 -0.91423E-03 -0.27788E-03 2022 0.629E-02 0.986E-02
DAV: 8 -0.242890964859E+04 -0.19163E-02 -0.48098E-04 2616 0.107E-01 0.127E-01
DAV: 9 -0.242890365816E+04 0.59904E-02 -0.40947E-03 2679 0.342E-01 0.140E-01
DAV: 10 -0.242890578403E+04 -0.21259E-02 -0.12674E-03 2166 0.113E-01 0.760E-02
DAV: 11 -0.242890571073E+04 0.73301E-04 -0.47078E-04 1824 0.245E-02 0.785E-02
DAV: 12 -0.242890563063E+04 0.80094E-04 -0.11628E-04 2013 0.141E-02 0.841E-02
DAV: 13 -0.242891088181E+04 -0.52512E-02 -0.40233E-03 2958 0.335E-01 0.166E-01
DAV: 14 -0.242893579722E+04 -0.24915E-01 -0.40337E-02 2652 0.567E-01 0.508E-01
DAV: 15 -0.242893760046E+04 -0.18032E-02 -0.37050E-02 1905 0.166E-01 0.668E-01
DAV: 16 -0.242893670771E+04 0.89274E-03 -0.58377E-04 2229 0.262E-02 0.655E-01
DAV: 17 -0.242893666989E+04 0.37827E-04 -0.21121E-05 1626 0.485E-03 0.652E-01
DAV: 18 -0.242893718204E+04 -0.51215E-03 -0.22083E-06 1383 0.724E-03 0.654E-01
DAV: 19 -0.242893715131E+04 0.30726E-04 -0.34961E-06 1095 0.164E-03 0.655E-01
DAV: 20 -0.242893752384E+04 -0.37253E-03 -0.18189E-06 1311 0.534E-03 0.657E-01
DAV: 21 -0.242893955629E+04 -0.20324E-02 -0.22049E-04 2319 0.295E-02 0.681E-01
DAV: 22 -0.242893962088E+04 -0.64592E-04 -0.96359E-05 1923 0.939E-03 0.688E-01
DAV: 23 -0.242893918258E+04 0.43830E-03 -0.26302E-06 1302 0.645E-03 0.687E-01
DAV: 24 -0.242893831736E+04 0.86522E-03 -0.19004E-05 1581 0.136E-02 0.686E-01
DAV: 25 -0.242893905768E+04 -0.74033E-03 -0.21872E-05 1698 0.115E-02 0.681E-01
DAV: 26 -0.242893770923E+04 0.13485E-02 -0.33532E-04 2103 0.350E-02 0.723E-01
DAV: 27 -0.242893790466E+04 -0.19544E-03 -0.15631E-04 1932 0.127E-02 0.720E-01
DAV: 28 -0.242893795850E+04 -0.53840E-04 -0.62720E-06 1131 0.280E-03 0.721E-01
DAV: 29 -0.242893778608E+04 0.17243E-03 -0.35793E-06 1194 0.348E-03 0.724E-01
DAV: 30 -0.242894646904E+04 -0.86830E-02 -0.30827E-03 2148 0.118E-01 0.699E-01
DAV: 31 -0.242894875299E+04 -0.22839E-02 -0.20610E-03 2022 0.447E-02 0.730E-01
DAV: 32 -0.242894874722E+04 0.57741E-05 -0.13930E-04 1977 0.111E-02 0.737E-01
DAV: 33 -0.242894892903E+04 -0.18181E-03 -0.30309E-06 1275 0.266E-03 0.738E-01
DAV: 34 -0.242894892599E+04 0.30416E-05 -0.39757E-06 1050 0.245E-03
74 F= -.24289489E+04 E0= -.24289568E+04 d E =-.451097E-01
curvature: -3.83 expect dE=-0.120E+00 dE for cont linesearch -0.243E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5751 next Energy= -2428.908218 (dE=-0.440E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894974110E+04 -0.81207E-03 -0.42023E-02 1716 0.249E-01 0.744E-01
DAV: 2 -0.242892146501E+04 0.28276E-01 -0.63481E-02 2841 0.444E-01 0.393E-01
DAV: 3 -0.242891609774E+04 0.53673E-02 -0.71648E-02 2040 0.274E-01 0.334E-01
DAV: 4 -0.242891195150E+04 0.41462E-02 -0.15647E-02 2076 0.153E-01 0.155E-01
DAV: 5 -0.242890895155E+04 0.30000E-02 -0.33057E-03 2058 0.120E-01 0.890E-02
DAV: 6 -0.242890606825E+04 0.28833E-02 -0.16557E-03 2580 0.173E-01 0.803E-02
DAV: 7 -0.242889991220E+04 0.61560E-02 -0.59232E-03 2535 0.294E-01 0.251E-01
DAV: 8 -0.242890538593E+04 -0.54737E-02 -0.67409E-03 2166 0.221E-01 0.102E-01
DAV: 9 -0.242890631536E+04 -0.92942E-03 -0.23083E-03 2256 0.713E-02 0.942E-02
DAV: 10 -0.242890703217E+04 -0.71681E-03 -0.78977E-04 2436 0.622E-02 0.900E-02
DAV: 11 -0.242891138046E+04 -0.43483E-02 -0.17462E-03 2931 0.230E-01 0.149E-01
DAV: 12 -0.242892435147E+04 -0.12971E-01 -0.17609E-02 2436 0.346E-01 0.366E-01
DAV: 13 -0.242892818516E+04 -0.38337E-02 -0.18043E-02 1968 0.130E-01 0.494E-01
DAV: 14 -0.242893153029E+04 -0.33451E-02 -0.45265E-04 2814 0.591E-02 0.519E-01
DAV: 15 -0.242892066870E+04 0.10862E-01 -0.21237E-03 2517 0.192E-01 0.473E-01
DAV: 16 -0.242891469381E+04 0.59749E-02 -0.49752E-03 2346 0.150E-01 0.410E-01
DAV: 17 -0.242891377185E+04 0.92196E-03 -0.35935E-03 2022 0.675E-02 0.341E-01
DAV: 18 -0.242891381044E+04 -0.38593E-04 -0.19610E-04 1941 0.133E-02 0.332E-01
DAV: 19 -0.242890975259E+04 0.40578E-02 -0.95184E-04 2679 0.141E-01 0.295E-01
DAV: 20 -0.242890455706E+04 0.51955E-02 -0.63896E-03 2580 0.274E-01 0.259E-01
DAV: 21 -0.242890325825E+04 0.12988E-02 -0.11520E-02 2049 0.148E-01 0.243E-01
DAV: 22 -0.242890294266E+04 0.31559E-03 -0.23859E-03 2022 0.548E-02 0.222E-01
DAV: 23 -0.242890398895E+04 -0.10463E-02 -0.83564E-05 2382 0.498E-02 0.174E-01
DAV: 24 -0.242890463114E+04 -0.64218E-03 -0.27111E-04 2265 0.388E-02 0.150E-01
DAV: 25 -0.242890720289E+04 -0.25718E-02 -0.12327E-03 2661 0.206E-01 0.122E-01
DAV: 26 -0.242891178491E+04 -0.45820E-02 -0.73709E-03 2346 0.225E-01 0.193E-01
DAV: 27 -0.242891388486E+04 -0.21000E-02 -0.76735E-03 2040 0.925E-02 0.268E-01
DAV: 28 -0.242891431614E+04 -0.43129E-03 -0.38035E-04 2022 0.228E-02 0.284E-01
DAV: 29 -0.242891611913E+04 -0.18030E-02 -0.14965E-04 2292 0.511E-02 0.304E-01
DAV: 30 -0.242892142762E+04 -0.53085E-02 -0.12531E-03 2490 0.128E-01 0.358E-01
DAV: 31 -0.242892230173E+04 -0.87411E-03 -0.20252E-03 1977 0.403E-02 0.398E-01
DAV: 32 -0.242892199930E+04 0.30243E-03 -0.58964E-05 1986 0.915E-03 0.399E-01
DAV: 33 -0.242892227258E+04 -0.27328E-03 -0.38859E-06 1383 0.560E-03 0.400E-01
DAV: 34 -0.242892344923E+04 -0.11767E-02 -0.36408E-05 1851 0.231E-02 0.409E-01
DAV: 35 -0.242891438753E+04 0.90617E-02 -0.19201E-03 2607 0.199E-01 0.337E-01
DAV: 36 -0.242890818552E+04 0.62020E-02 -0.73734E-03 2382 0.221E-01 0.260E-01
DAV: 37 -0.242890802094E+04 0.16458E-03 -0.67905E-03 2013 0.840E-02 0.185E-01
DAV: 38 -0.242890794798E+04 0.72961E-04 -0.31809E-04 2013 0.185E-02 0.171E-01
DAV: 39 -0.242890831818E+04 -0.37020E-03 -0.73820E-06 1563 0.200E-02 0.173E-01
DAV: 40 -0.242890823190E+04 0.86282E-04 -0.11103E-05 1437 0.578E-03 0.177E-01
DAV: 41 -0.242890798807E+04 0.24383E-03 -0.48813E-06 1464 0.139E-02 0.181E-01
DAV: 42 -0.242890815357E+04 -0.16550E-03 -0.34311E-06 1392 0.912E-03 0.185E-01
DAV: 43 -0.242890815270E+04 0.86962E-06 -0.62634E-06 1032 0.214E-03
75 F= -.24289082E+04 E0= -.24289176E+04 d E =-.433640E-02
curvature: -0.58 expect dE=-0.421E-02 dE for cont linesearch -0.572E-05
trial: gam= 0.73151 g(F)= 0.722E-02 g(S)= 0.000E+00 ort = 0.849E-03 (trialstep = 0.219E+00)
search vector abs. value= 0.478E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890928073E+04 -0.11272E-02 -0.18265E-01 1704 0.520E-01 0.222E-01
DAV: 2 -0.242890804749E+04 0.12332E-02 -0.80291E-03 2346 0.133E-01 0.144E-01
DAV: 3 -0.242890749611E+04 0.55138E-03 -0.58016E-03 2022 0.799E-02 0.117E-01
DAV: 4 -0.242890674575E+04 0.75036E-03 -0.11720E-03 2148 0.565E-02 0.726E-02
DAV: 5 -0.242890576413E+04 0.98163E-03 -0.52391E-04 2301 0.651E-02 0.848E-02
DAV: 6 -0.242890763058E+04 -0.18665E-02 -0.75490E-04 2535 0.134E-01 0.686E-02
DAV: 7 -0.242891028157E+04 -0.26510E-02 -0.50957E-03 2508 0.177E-01 0.133E-01
DAV: 8 -0.242891135831E+04 -0.10767E-02 -0.44368E-03 2013 0.673E-02 0.191E-01
DAV: 9 -0.242891253710E+04 -0.11788E-02 -0.22013E-04 2229 0.480E-02 0.184E-01
DAV: 10 -0.242890750174E+04 0.50354E-02 -0.31698E-03 2319 0.248E-01 0.214E-01
DAV: 11 -0.242890745015E+04 0.51597E-04 -0.44112E-03 1959 0.536E-02 0.123E-01
DAV: 12 -0.242890701391E+04 0.43624E-03 -0.16927E-04 2526 0.386E-02 0.118E-01
DAV: 13 -0.242890503374E+04 0.19802E-02 -0.43401E-04 2571 0.122E-01 0.208E-01
DAV: 14 -0.242890333301E+04 0.17007E-02 -0.16475E-03 2085 0.760E-02 0.288E-01
DAV: 15 -0.242890367142E+04 -0.33841E-03 -0.85420E-04 1932 0.297E-02 0.247E-01
DAV: 16 -0.242890345158E+04 0.21984E-03 -0.20531E-05 1599 0.960E-03 0.262E-01
DAV: 17 -0.242890380247E+04 -0.35090E-03 -0.88292E-06 1509 0.123E-02 0.242E-01
DAV: 18 -0.242890408680E+04 -0.28432E-03 -0.33641E-05 1815 0.107E-02 0.226E-01
DAV: 19 -0.242890416651E+04 -0.79717E-04 -0.16102E-05 1527 0.467E-03 0.223E-01
DAV: 20 -0.242890458417E+04 -0.41766E-03 -0.21587E-05 1761 0.166E-02 0.202E-01
DAV: 21 -0.242890461153E+04 -0.27359E-04 -0.26903E-05 1707 0.440E-03 0.204E-01
DAV: 22 -0.242890468553E+04 -0.73993E-04 -0.20471E-06 1104 0.365E-03 0.200E-01
DAV: 23 -0.242890583883E+04 -0.11533E-02 -0.19846E-04 2535 0.629E-02 0.157E-01
DAV: 24 -0.242890611802E+04 -0.27919E-03 -0.39158E-04 1995 0.217E-02 0.163E-01
DAV: 25 -0.242890630659E+04 -0.18857E-03 -0.73725E-06 1518 0.151E-02 0.150E-01
DAV: 26 -0.242890716284E+04 -0.85625E-03 -0.15665E-04 2472 0.695E-02 0.121E-01
DAV: 27 -0.242890770454E+04 -0.54170E-03 -0.52329E-04 2067 0.449E-02 0.119E-01
DAV: 28 -0.242890801335E+04 -0.30881E-03 -0.36497E-04 2157 0.276E-02 0.135E-01
DAV: 29 -0.242890805767E+04 -0.44317E-04 -0.51231E-05 1743 0.752E-03 0.140E-01
DAV: 30 -0.242890843007E+04 -0.37241E-03 -0.18225E-05 1761 0.264E-02 0.133E-01
DAV: 31 -0.242890939257E+04 -0.96249E-03 -0.25180E-04 2310 0.619E-02 0.132E-01
DAV: 32 -0.242891023934E+04 -0.84678E-03 -0.51471E-04 2139 0.489E-02 0.144E-01
DAV: 33 -0.242891044429E+04 -0.20494E-03 -0.37689E-04 1968 0.206E-02 0.161E-01
DAV: 34 -0.242891034142E+04 0.10286E-03 -0.11136E-05 1410 0.594E-03 0.162E-01
DAV: 35 -0.242891033915E+04 0.22778E-05 -0.30896E-06 1005 0.173E-03
76 F= -.24289103E+04 E0= -.24289194E+04 d E =-.218645E-02
trial-energy change: -0.002186 1 .order -0.001371 -0.001717 -0.001024
step: 0.5428(harm= 0.5428) dis= 0.00315 next Energy= -2428.910279 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891059549E+04 -0.25407E-03 -0.39836E-01 1704 0.769E-01 0.238E-01
DAV: 2 -0.242890960847E+04 0.98702E-03 -0.12443E-02 2166 0.154E-01 0.150E-01
DAV: 3 -0.242890892132E+04 0.68715E-03 -0.61175E-03 2040 0.845E-02 0.119E-01
DAV: 4 -0.242890813701E+04 0.78431E-03 -0.14004E-03 2139 0.614E-02 0.703E-02
DAV: 5 -0.242890694519E+04 0.11918E-02 -0.53387E-04 2328 0.807E-02 0.769E-02
DAV: 6 -0.242890741939E+04 -0.47420E-03 -0.67528E-04 1977 0.351E-02 0.712E-02
DAV: 7 -0.242890752344E+04 -0.10405E-03 -0.58317E-05 1932 0.120E-02 0.681E-02
DAV: 8 -0.242890850259E+04 -0.97915E-03 -0.88919E-04 2823 0.892E-02 0.804E-02
DAV: 9 -0.242891089788E+04 -0.23953E-02 -0.52465E-03 2517 0.147E-01 0.221E-01
DAV: 10 -0.242891031533E+04 0.58254E-03 -0.25369E-03 2004 0.618E-02 0.263E-01
DAV: 11 -0.242890995452E+04 0.36081E-03 -0.37034E-04 2049 0.227E-02 0.224E-01
DAV: 12 -0.242890975610E+04 0.19843E-03 -0.55687E-05 2094 0.149E-02 0.210E-01
DAV: 13 -0.242890792376E+04 0.18323E-02 -0.12903E-03 2877 0.114E-01 0.119E-01
DAV: 14 -0.242890529368E+04 0.26301E-02 -0.60203E-03 2688 0.192E-01 0.164E-01
DAV: 15 -0.242890576406E+04 -0.47038E-03 -0.46663E-03 1905 0.655E-02 0.207E-01
DAV: 16 -0.242890576736E+04 -0.33015E-05 -0.54310E-05 1977 0.692E-03
77 F= -.24289058E+04 E0= -.24289241E+04 d E =0.238534E-02
curvature: -1.66 expect dE=-0.137E-01 dE for cont linesearch -0.699E-06
trial: gam= 1.47908 g(F)= 0.826E-02 g(S)= 0.000E+00 ort =-0.142E-03 (trialstep = 0.121E+00)
search vector abs. value= 0.112E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890740719E+04 -0.16431E-02 -0.12112E-01 1914 0.439E-01 0.190E-01
DAV: 2 -0.242890735264E+04 0.54553E-04 -0.72598E-03 1842 0.963E-02 0.101E-01
DAV: 3 -0.242890650846E+04 0.84418E-03 -0.45340E-04 2310 0.563E-02 0.113E-01
DAV: 4 -0.242890725411E+04 -0.74565E-03 -0.40313E-04 2265 0.437E-02 0.101E-01
DAV: 5 -0.242890818918E+04 -0.93507E-03 -0.10884E-03 2634 0.786E-02 0.860E-02
DAV: 6 -0.242890952990E+04 -0.13407E-02 -0.19039E-03 2382 0.114E-01 0.105E-01
DAV: 7 -0.242891069570E+04 -0.11658E-02 -0.27009E-03 2049 0.806E-02 0.162E-01
DAV: 8 -0.242891032605E+04 0.36965E-03 -0.88714E-04 2040 0.401E-02 0.193E-01
DAV: 9 -0.242890830555E+04 0.20205E-02 -0.10852E-03 2679 0.135E-01 0.173E-01
DAV: 10 -0.242890615390E+04 0.21516E-02 -0.37976E-03 2418 0.147E-01 0.199E-01
DAV: 11 -0.242890538013E+04 0.77377E-03 -0.30388E-03 2058 0.724E-02 0.211E-01
DAV: 12 -0.242890688252E+04 -0.15024E-02 -0.60518E-04 2130 0.745E-02 0.122E-01
DAV: 13 -0.242890835505E+04 -0.14725E-02 -0.11779E-03 2346 0.128E-01 0.738E-02
DAV: 14 -0.242890929252E+04 -0.93747E-03 -0.21888E-03 2094 0.822E-02 0.849E-02
DAV: 15 -0.242890948565E+04 -0.19313E-03 -0.87058E-04 1941 0.305E-02 0.996E-02
DAV: 16 -0.242890988094E+04 -0.39529E-03 -0.52932E-05 2049 0.286E-02 0.977E-02
DAV: 17 -0.242891099448E+04 -0.11135E-02 -0.30719E-04 2229 0.694E-02 0.112E-01
DAV: 18 -0.242891129812E+04 -0.30364E-03 -0.50118E-04 2004 0.229E-02 0.124E-01
DAV: 19 -0.242891115413E+04 0.14399E-03 -0.50319E-05 1986 0.983E-03 0.124E-01
DAV: 20 -0.242891171382E+04 -0.55969E-03 -0.19735E-05 1824 0.293E-02 0.134E-01
DAV: 21 -0.242891059884E+04 0.11150E-02 -0.72679E-05 2058 0.585E-02 0.117E-01
DAV: 22 -0.242890989513E+04 0.70371E-03 -0.39653E-04 2256 0.473E-02 0.100E-01
DAV: 23 -0.242890788667E+04 0.20085E-02 -0.10566E-03 2679 0.153E-01 0.939E-02
DAV: 24 -0.242890751997E+04 0.36670E-03 -0.30894E-03 2040 0.655E-02 0.898E-02
DAV: 25 -0.242890745102E+04 0.68946E-04 -0.41168E-04 2004 0.218E-02 0.918E-02
DAV: 26 -0.242890775836E+04 -0.30733E-03 -0.74883E-07 1590 0.254E-02 0.822E-02
DAV: 27 -0.242890784481E+04 -0.86454E-04 -0.54044E-05 1941 0.773E-03 0.830E-02
DAV: 28 -0.242890796823E+04 -0.12342E-03 -0.96046E-07 1464 0.108E-02 0.811E-02
DAV: 29 -0.242890804013E+04 -0.71900E-04 -0.18178E-05 1608 0.655E-03 0.819E-02
DAV: 30 -0.242890790029E+04 0.13984E-03 -0.96801E-06 1482 0.112E-02 0.826E-02
DAV: 31 -0.242890790384E+04 -0.35560E-05 -0.11028E-05 1275 0.292E-03
78 F= -.24289079E+04 E0= -.24289211E+04 d E =-.213648E-02
trial-energy change: -0.002136 1 .order -0.000693 -0.000972 -0.000415
step: 0.1259(harm= 0.2104) dis= 0.00119 next Energy= -2428.907913 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890778215E+04 0.11814E-03 -0.23602E-04 2004 0.231E-02 0.889E-02
DAV: 2 -0.242890704228E+04 0.73986E-03 -0.66993E-04 2472 0.455E-02 0.907E-02
DAV: 3 -0.242890702917E+04 0.13114E-04 -0.28013E-04 1923 0.138E-02 0.903E-02
DAV: 4 -0.242890701270E+04 0.16465E-04 -0.20283E-05 1464 0.435E-03 0.866E-02
DAV: 5 -0.242890676770E+04 0.24501E-03 -0.17159E-05 1671 0.138E-02 0.935E-02
DAV: 6 -0.242890948930E+04 -0.27216E-02 -0.13768E-03 2301 0.177E-01 0.237E-01
DAV: 7 -0.242891189251E+04 -0.24032E-02 -0.35371E-03 2166 0.130E-01 0.371E-01
DAV: 8 -0.242891006545E+04 0.18271E-02 -0.24030E-03 2067 0.101E-01 0.259E-01
DAV: 9 -0.242890887213E+04 0.11933E-02 -0.60450E-04 2391 0.702E-02 0.191E-01
DAV: 10 -0.242890503564E+04 0.38365E-02 -0.15981E-03 2562 0.207E-01 0.184E-01
DAV: 11 -0.242890636760E+04 -0.13320E-02 -0.25273E-03 1977 0.636E-02 0.130E-01
DAV: 12 -0.242890624228E+04 0.12533E-03 -0.25397E-04 1977 0.196E-02 0.130E-01
DAV: 13 -0.242890621529E+04 0.26982E-04 -0.19293E-05 1527 0.524E-03 0.131E-01
DAV: 14 -0.242890624755E+04 -0.32258E-04 -0.14160E-06 1041 0.208E-03 0.130E-01
DAV: 15 -0.242890639226E+04 -0.14471E-03 -0.29141E-06 1383 0.906E-03 0.123E-01
DAV: 16 -0.242890799528E+04 -0.16030E-02 -0.11722E-03 3012 0.122E-01 0.159E-01
DAV: 17 -0.242890768004E+04 0.31525E-03 -0.10716E-03 2022 0.426E-02 0.168E-01
DAV: 18 -0.242890746221E+04 0.21783E-03 -0.10661E-04 2265 0.184E-02 0.156E-01
DAV: 19 -0.242890753559E+04 -0.73382E-04 -0.31635E-05 1707 0.729E-03 0.153E-01
DAV: 20 -0.242890767363E+04 -0.13803E-03 -0.25591E-06 1401 0.959E-03 0.152E-01
DAV: 21 -0.242890802953E+04 -0.35591E-03 -0.99379E-05 2103 0.294E-02 0.145E-01
DAV: 22 -0.242890814665E+04 -0.11712E-03 -0.28214E-04 2031 0.198E-02 0.140E-01
DAV: 23 -0.242890810905E+04 0.37602E-04 -0.47542E-05 1779 0.868E-03 0.127E-01
DAV: 24 -0.242890818720E+04 -0.78152E-04 -0.37718E-05 1959 0.114E-02 0.112E-01
DAV: 25 -0.242890834134E+04 -0.15414E-03 -0.90809E-05 2103 0.183E-02 0.906E-02
DAV: 26 -0.242890865808E+04 -0.31674E-03 -0.64001E-05 2220 0.287E-02 0.848E-02
DAV: 27 -0.242890853066E+04 0.12742E-03 -0.75745E-05 1941 0.139E-02 0.918E-02
DAV: 28 -0.242890840945E+04 0.12121E-03 -0.13217E-05 1581 0.106E-02 0.931E-02
DAV: 29 -0.242890841709E+04 -0.76436E-05 -0.11260E-05 1185 0.307E-03
79 F= -.24289084E+04 E0= -.24289205E+04 d E =-.264973E-02
curvature: -0.17 expect dE=-0.928E-03 dE for cont linesearch -0.115E-04
ZBRENT: increasing intervall
opt : 0.1364 next Energy= -2428.908440 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890846213E+04 -0.52677E-04 -0.91219E-04 1716 0.367E-02 0.907E-02
DAV: 2 -0.242890780612E+04 0.65601E-03 -0.50297E-04 2823 0.611E-02 0.724E-02
DAV: 3 -0.242890725268E+04 0.55344E-03 -0.80403E-04 2328 0.519E-02 0.805E-02
DAV: 4 -0.242890738615E+04 -0.13347E-03 -0.33112E-04 1932 0.190E-02 0.785E-02
DAV: 5 -0.242890799919E+04 -0.61304E-03 -0.28143E-04 2643 0.582E-02 0.645E-02
DAV: 6 -0.242891003557E+04 -0.20364E-02 -0.32782E-03 2787 0.183E-01 0.128E-01
DAV: 7 -0.242891018446E+04 -0.14889E-03 -0.36272E-03 1914 0.535E-02 0.183E-01
DAV: 8 -0.242890899846E+04 0.11860E-02 -0.60332E-04 2778 0.792E-02 0.135E-01
DAV: 9 -0.242890769856E+04 0.12999E-02 -0.28404E-03 2517 0.123E-01 0.981E-02
DAV: 10 -0.242890728351E+04 0.41504E-03 -0.32651E-03 2049 0.819E-02 0.115E-01
DAV: 11 -0.242890711842E+04 0.16510E-03 -0.43120E-04 2049 0.261E-02 0.127E-01
DAV: 12 -0.242890752228E+04 -0.40386E-03 -0.47656E-05 2148 0.347E-02 0.111E-01
DAV: 13 -0.242890908486E+04 -0.15626E-02 -0.27611E-03 3057 0.187E-01 0.844E-02
DAV: 14 -0.242891194104E+04 -0.28562E-02 -0.88695E-03 2400 0.182E-01 0.191E-01
DAV: 15 -0.242891346947E+04 -0.15284E-02 -0.51427E-03 2040 0.855E-02 0.280E-01
DAV: 16 -0.242891258259E+04 0.88689E-03 -0.17660E-04 2139 0.369E-02 0.269E-01
DAV: 17 -0.242891235319E+04 0.22939E-03 -0.19512E-04 1986 0.163E-02 0.252E-01
DAV: 18 -0.242891213966E+04 0.21354E-03 -0.23994E-05 1653 0.108E-02 0.243E-01
DAV: 19 -0.242891205232E+04 0.87342E-04 -0.22037E-05 1626 0.679E-03 0.237E-01
DAV: 20 -0.242890939085E+04 0.26615E-02 -0.11911E-03 3066 0.141E-01 0.173E-01
DAV: 21 -0.242890825467E+04 0.11362E-02 -0.37161E-03 2184 0.110E-01 0.127E-01
DAV: 22 -0.242890768801E+04 0.56666E-03 -0.23438E-03 2256 0.798E-02 0.981E-02
DAV: 23 -0.242890750354E+04 0.18447E-03 -0.41727E-04 2049 0.272E-02 0.985E-02
DAV: 24 -0.242890735641E+04 0.14712E-03 -0.49598E-05 1923 0.129E-02 0.102E-01
DAV: 25 -0.242890726063E+04 0.95779E-04 -0.13387E-05 1581 0.787E-03 0.104E-01
DAV: 26 -0.242890716671E+04 0.93926E-04 -0.42994E-06 1320 0.687E-03 0.108E-01
DAV: 27 -0.242890758853E+04 -0.42182E-03 -0.25254E-05 1887 0.297E-02 0.913E-02
DAV: 28 -0.242890836204E+04 -0.77351E-03 -0.30208E-04 2364 0.673E-02 0.794E-02
DAV: 29 -0.242890818652E+04 0.17552E-03 -0.22597E-04 1941 0.233E-02 0.849E-02
DAV: 30 -0.242890820614E+04 -0.19624E-04 -0.28086E-05 1608 0.476E-03 0.844E-02
DAV: 31 -0.242890826082E+04 -0.54682E-04 -0.78471E-07 1194 0.509E-03 0.838E-02
DAV: 32 -0.242890833277E+04 -0.71950E-04 -0.41459E-06 1356 0.671E-03 0.835E-02
DAV: 33 -0.242890819506E+04 0.13771E-03 -0.64887E-06 1482 0.117E-02 0.854E-02
DAV: 34 -0.242890973977E+04 -0.15447E-02 -0.42574E-04 2607 0.137E-01 0.946E-02
DAV: 35 -0.242890991773E+04 -0.17797E-03 -0.10891E-03 1932 0.231E-02 0.103E-01
DAV: 36 -0.242890956136E+04 0.35638E-03 -0.48966E-05 1968 0.243E-02 0.101E-01
DAV: 37 -0.242890950317E+04 0.58187E-04 -0.44002E-05 1860 0.683E-03 0.994E-02
DAV: 38 -0.242891041610E+04 -0.91293E-03 -0.15506E-04 2499 0.657E-02 0.115E-01
DAV: 39 -0.242891054841E+04 -0.13231E-03 -0.40291E-04 1896 0.163E-02 0.130E-01
DAV: 40 -0.242891065792E+04 -0.10951E-03 -0.83732E-06 1554 0.782E-03 0.132E-01
DAV: 41 -0.242891051616E+04 0.14176E-03 -0.76078E-06 1500 0.874E-03 0.131E-01
DAV: 42 -0.242891054355E+04 -0.27391E-04 -0.11252E-06 987 0.201E-03 0.131E-01
DAV: 43 -0.242891028022E+04 0.26333E-03 -0.15032E-05 1635 0.158E-02 0.130E-01
DAV: 44 -0.242890768049E+04 0.25997E-02 -0.16270E-03 2616 0.186E-01 0.129E-01
DAV: 45 -0.242890657034E+04 0.11101E-02 -0.44538E-03 2049 0.103E-01 0.144E-01
DAV: 46 -0.242890519939E+04 0.13710E-02 -0.16680E-03 2373 0.805E-02 0.191E-01
DAV: 47 -0.242890643050E+04 -0.12311E-02 -0.79519E-04 2085 0.597E-02 0.128E-01
DAV: 48 -0.242890762704E+04 -0.11965E-02 -0.88824E-04 2364 0.865E-02 0.851E-02
DAV: 49 -0.242890774322E+04 -0.11618E-03 -0.11032E-03 1896 0.288E-02 0.966E-02
DAV: 50 -0.242890666780E+04 0.10754E-02 -0.15112E-04 2436 0.710E-02 0.137E-01
DAV: 51 -0.242890592466E+04 0.74314E-03 -0.68980E-04 2022 0.436E-02 0.158E-01
DAV: 52 -0.242890697992E+04 -0.10553E-02 -0.28616E-04 2328 0.589E-02 0.113E-01
DAV: 53 -0.242890707096E+04 -0.91042E-04 -0.22063E-04 1869 0.117E-02 0.121E-01
DAV: 54 -0.242890706935E+04 0.16144E-05 -0.40148E-06 1347 0.241E-03
80 F= -.24289071E+04 E0= -.24289225E+04 d E =-.130199E-02
curvature: -0.32 expect dE=-0.199E-02 dE for cont linesearch -0.545E-04
ZBRENT: increasing intervall
opt : 0.1572 next Energy= -2428.907193 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890731213E+04 -0.24117E-03 -0.36203E-03 1833 0.742E-02 0.108E-01
DAV: 2 -0.242890615809E+04 0.11540E-02 -0.13626E-03 2976 0.684E-02 0.131E-01
DAV: 3 -0.242890681475E+04 -0.65666E-03 -0.41399E-04 2103 0.304E-02 0.124E-01
DAV: 4 -0.242890842202E+04 -0.16073E-02 -0.38833E-03 2913 0.137E-01 0.951E-02
DAV: 5 -0.242890901156E+04 -0.58954E-03 -0.25968E-03 2004 0.520E-02 0.142E-01
DAV: 6 -0.242890908149E+04 -0.69934E-04 -0.26471E-04 1950 0.161E-02 0.162E-01
DAV: 7 -0.242890879105E+04 0.29044E-03 -0.79820E-06 1644 0.238E-02 0.165E-01
DAV: 8 -0.242890812582E+04 0.66523E-03 -0.23456E-04 2283 0.549E-02 0.178E-01
DAV: 9 -0.242890752666E+04 0.59916E-03 -0.37162E-04 2157 0.538E-02 0.208E-01
DAV: 10 -0.242890853569E+04 -0.10090E-02 -0.61648E-04 2202 0.971E-02 0.127E-01
DAV: 11 -0.242891179490E+04 -0.32592E-02 -0.31243E-03 2427 0.251E-01 0.129E-01
DAV: 12 -0.242890870759E+04 0.30873E-02 -0.18168E-03 2400 0.220E-01 0.111E-01
DAV: 13 -0.242890801932E+04 0.68827E-03 -0.15520E-03 2436 0.675E-02 0.101E-01
DAV: 14 -0.242890666929E+04 0.13500E-02 -0.68965E-04 2481 0.990E-02 0.143E-01
DAV: 15 -0.242890517679E+04 0.14925E-02 -0.18488E-03 2193 0.835E-02 0.193E-01
DAV: 16 -0.242890614116E+04 -0.96436E-03 -0.98567E-04 2058 0.466E-02 0.134E-01
DAV: 17 -0.242890453250E+04 0.16087E-02 -0.15315E-04 2121 0.606E-02 0.227E-01
DAV: 18 -0.242890576821E+04 -0.12357E-02 -0.65978E-05 1878 0.484E-02 0.165E-01
DAV: 19 -0.242890701418E+04 -0.12460E-02 -0.59793E-04 2697 0.693E-02 0.122E-01
DAV: 20 -0.242890752756E+04 -0.51339E-03 -0.67132E-04 2049 0.388E-02 0.123E-01
DAV: 21 -0.242890760622E+04 -0.78658E-04 -0.12850E-04 1986 0.126E-02 0.125E-01
DAV: 22 -0.242890774828E+04 -0.14205E-03 -0.46060E-06 1473 0.111E-02 0.120E-01
DAV: 23 -0.242890896591E+04 -0.12176E-02 -0.43933E-04 2571 0.116E-01 0.915E-02
DAV: 24 -0.242890973860E+04 -0.77269E-03 -0.15066E-03 2031 0.650E-02 0.106E-01
DAV: 25 -0.242891020452E+04 -0.46592E-03 -0.73362E-04 2238 0.402E-02 0.132E-01
DAV: 26 -0.242891024302E+04 -0.38499E-04 -0.10193E-04 1851 0.928E-03 0.139E-01
DAV: 27 -0.242891024852E+04 -0.55030E-05 -0.19108E-06 1122 0.149E-03
81 F= -.24289102E+04 E0= -.24289198E+04 d E =-.448116E-02
curvature: -0.73 expect dE=-0.569E-02 dE for cont linesearch -0.229E-05
trial: gam= 0.62690 g(F)= 0.777E-02 g(S)= 0.000E+00 ort = 0.594E-03 (trialstep = 0.128E+00)
search vector abs. value= 0.527E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891087211E+04 -0.62909E-03 -0.67713E-02 1704 0.318E-01 0.159E-01
DAV: 2 -0.242890995856E+04 0.91355E-03 -0.38239E-03 2463 0.101E-01 0.102E-01
DAV: 3 -0.242890957820E+04 0.38036E-03 -0.32900E-03 2031 0.638E-02 0.894E-02
DAV: 4 -0.242890909789E+04 0.48031E-03 -0.73261E-04 2193 0.437E-02 0.574E-02
DAV: 5 -0.242890849782E+04 0.60007E-03 -0.27677E-04 2283 0.494E-02 0.640E-02
DAV: 6 -0.242890992908E+04 -0.14313E-02 -0.61947E-04 2562 0.127E-01 0.591E-02
DAV: 7 -0.242891196343E+04 -0.20344E-02 -0.36994E-03 2409 0.153E-01 0.108E-01
DAV: 8 -0.242890894943E+04 0.30140E-02 -0.28149E-03 2571 0.220E-01 0.847E-02
DAV: 9 -0.242890503288E+04 0.39165E-02 -0.69756E-03 2616 0.213E-01 0.213E-01
DAV: 10 -0.242890886800E+04 -0.38351E-02 -0.33396E-03 2652 0.199E-01 0.607E-02
DAV: 11 -0.242890977605E+04 -0.90806E-03 -0.23531E-03 2346 0.785E-02 0.697E-02
DAV: 12 -0.242891219382E+04 -0.24178E-02 -0.19132E-03 2841 0.179E-01 0.131E-01
DAV: 13 -0.242891415691E+04 -0.19631E-02 -0.54108E-03 2049 0.989E-02 0.213E-01
DAV: 14 -0.242891470015E+04 -0.54324E-03 -0.97435E-04 2049 0.370E-02 0.237E-01
DAV: 15 -0.242891510675E+04 -0.40660E-03 -0.78589E-05 1995 0.172E-02 0.249E-01
DAV: 16 -0.242891498720E+04 0.11955E-03 -0.35047E-05 1761 0.711E-03 0.252E-01
DAV: 17 -0.242891557468E+04 -0.58747E-03 -0.10104E-05 1563 0.207E-02 0.261E-01
DAV: 18 -0.242891552700E+04 0.47678E-04 -0.34830E-05 1779 0.460E-03 0.266E-01
DAV: 19 -0.242891466984E+04 0.85716E-03 -0.52008E-05 2049 0.301E-02 0.246E-01
DAV: 20 -0.242891264724E+04 0.20226E-02 -0.71248E-04 2688 0.853E-02 0.193E-01
DAV: 21 -0.242891148652E+04 0.11607E-02 -0.17796E-03 2337 0.769E-02 0.132E-01
DAV: 22 -0.242891120260E+04 0.28392E-03 -0.91435E-04 2031 0.392E-02 0.111E-01
DAV: 23 -0.242891135860E+04 -0.15600E-03 -0.52852E-05 1905 0.117E-02 0.113E-01
DAV: 24 -0.242891135432E+04 0.42813E-05 -0.79055E-06 1131 0.288E-03
82 F= -.24289114E+04 E0= -.24289208E+04 d E =-.110579E-02
trial-energy change: -0.001106 1 .order -0.000912 -0.001042 -0.000781
step: 0.5109(harm= 0.5109) dis= 0.00339 next Energy= -2428.912328 (dE=-0.208E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891156849E+04 -0.20989E-03 -0.60632E-01 1704 0.950E-01 0.247E-01
DAV: 2 -0.242891156372E+04 0.47649E-05 -0.15048E-02 2094 0.158E-01 0.130E-01
DAV: 3 -0.242891091781E+04 0.64591E-03 -0.35856E-03 2040 0.760E-02 0.105E-01
DAV: 4 -0.242891042519E+04 0.49261E-03 -0.15577E-03 2220 0.520E-02 0.731E-02
DAV: 5 -0.242890960171E+04 0.82348E-03 -0.40411E-04 2238 0.627E-02 0.657E-02
DAV: 6 -0.242890921620E+04 0.38551E-03 -0.74493E-04 2058 0.402E-02 0.718E-02
DAV: 7 -0.242890997629E+04 -0.76010E-03 -0.33700E-04 2310 0.547E-02 0.788E-02
DAV: 8 -0.242891145724E+04 -0.14809E-02 -0.14710E-03 2580 0.137E-01 0.105E-01
DAV: 9 -0.242891228013E+04 -0.82289E-03 -0.27086E-03 2058 0.627E-02 0.128E-01
DAV: 10 -0.242891208905E+04 0.19108E-03 -0.52257E-04 2004 0.260E-02 0.128E-01
DAV: 11 -0.242891173647E+04 0.35257E-03 -0.34787E-05 1842 0.270E-02 0.125E-01
DAV: 12 -0.242890799287E+04 0.37436E-02 -0.20786E-03 2805 0.250E-01 0.192E-01
DAV: 13 -0.242890669967E+04 0.12932E-02 -0.54161E-03 2031 0.905E-02 0.236E-01
DAV: 14 -0.242890717344E+04 -0.47377E-03 -0.99654E-04 1959 0.338E-02 0.209E-01
DAV: 15 -0.242890717922E+04 -0.57786E-05 -0.25360E-05 1662 0.486E-03
83 F= -.24289072E+04 E0= -.24289274E+04 d E =0.306930E-02
curvature: -1.65 expect dE=-0.170E-01 dE for cont linesearch -0.761E-05
trial: gam= 1.90881 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.493E-03 (trialstep = 0.538E-01)
search vector abs. value= 0.200E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890758779E+04 -0.41435E-03 -0.43993E-02 1734 0.254E-01 0.206E-01
DAV: 2 -0.242890347249E+04 0.41153E-02 -0.48943E-03 2625 0.122E-01 0.283E-01
DAV: 3 -0.242890720131E+04 -0.37288E-02 -0.21422E-03 2391 0.893E-02 0.214E-01
DAV: 4 -0.242890888374E+04 -0.16824E-02 -0.80547E-03 2679 0.103E-01 0.145E-01
DAV: 5 -0.242891001098E+04 -0.11272E-02 -0.20653E-03 2202 0.937E-02 0.121E-01
DAV: 6 -0.242891072347E+04 -0.71249E-03 -0.13801E-03 2094 0.632E-02 0.133E-01
DAV: 7 -0.242891089590E+04 -0.17244E-03 -0.32413E-04 2031 0.223E-02 0.139E-01
DAV: 8 -0.242891095415E+04 -0.58243E-04 -0.24280E-05 1743 0.917E-03 0.131E-01
DAV: 9 -0.242891059887E+04 0.35527E-03 -0.53817E-05 2175 0.321E-02 0.147E-01
DAV: 10 -0.242891215135E+04 -0.15525E-02 -0.34060E-04 2742 0.129E-01 0.148E-01
DAV: 11 -0.242891399872E+04 -0.18474E-02 -0.30929E-03 2373 0.108E-01 0.228E-01
DAV: 12 -0.242891170042E+04 0.22983E-02 -0.17540E-03 2400 0.138E-01 0.223E-01
DAV: 13 -0.242891175658E+04 -0.56159E-04 -0.80447E-04 1950 0.191E-02 0.201E-01
DAV: 14 -0.242891180451E+04 -0.47933E-04 -0.16045E-05 1599 0.705E-03 0.200E-01
DAV: 15 -0.242891196271E+04 -0.15820E-03 -0.22002E-04 2373 0.330E-02 0.213E-01
DAV: 16 -0.242891074780E+04 0.12149E-02 -0.39920E-04 2733 0.864E-02 0.196E-01
DAV: 17 -0.242891037682E+04 0.37098E-03 -0.10242E-03 2058 0.432E-02 0.176E-01
DAV: 18 -0.242891024227E+04 0.13455E-03 -0.20735E-04 2211 0.209E-02 0.169E-01
DAV: 19 -0.242890984852E+04 0.39375E-03 -0.42309E-05 2067 0.300E-02 0.176E-01
DAV: 20 -0.242890928584E+04 0.56268E-03 -0.17575E-04 2220 0.395E-02 0.188E-01
DAV: 21 -0.242890866127E+04 0.62457E-03 -0.31586E-04 2328 0.407E-02 0.196E-01
DAV: 22 -0.242890937685E+04 -0.71558E-03 -0.22940E-04 2247 0.405E-02 0.163E-01
DAV: 23 -0.242890955222E+04 -0.17537E-03 -0.20234E-04 1977 0.180E-02 0.179E-01
DAV: 24 -0.242891008248E+04 -0.53026E-03 -0.40424E-05 2193 0.400E-02 0.164E-01
DAV: 25 -0.242891048637E+04 -0.40389E-03 -0.24618E-04 2193 0.349E-02 0.162E-01
DAV: 26 -0.242891053461E+04 -0.48248E-04 -0.19422E-04 1905 0.137E-02 0.177E-01
DAV: 27 -0.242891056375E+04 -0.29135E-04 -0.20877E-06 1266 0.288E-03 0.176E-01
DAV: 28 -0.242891059164E+04 -0.27895E-04 -0.16345E-06 1149 0.289E-03 0.176E-01
DAV: 29 -0.242891073937E+04 -0.14773E-03 -0.35848E-06 1500 0.137E-02 0.171E-01
DAV: 30 -0.242891114205E+04 -0.40268E-03 -0.10588E-04 2211 0.357E-02 0.168E-01
DAV: 31 -0.242891123800E+04 -0.95950E-04 -0.16270E-04 1968 0.125E-02 0.178E-01
DAV: 32 -0.242891118144E+04 0.56564E-04 -0.13556E-05 1464 0.603E-03 0.183E-01
DAV: 33 -0.242891119960E+04 -0.18162E-04 -0.17193E-06 978 0.212E-03 0.182E-01
DAV: 34 -0.242891119588E+04 0.37263E-05 -0.58800E-07 960 0.777E-04
84 F= -.24289112E+04 E0= -.24289224E+04 d E =-.401665E-02
trial-energy change: -0.004017 1 .order -0.000340 -0.000501 -0.000178
step: 0.0542(harm= 0.0835) dis= 0.00068 next Energy= -2428.911197 (dE=-0.402E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891119235E+04 0.72503E-05 -0.27636E-06 924 0.210E-03 0.182E-01
DAV: 2 -0.242891004561E+04 0.11467E-02 -0.31564E-03 2607 0.895E-02 0.105E-01
DAV: 3 -0.242890952413E+04 0.52148E-03 -0.33096E-03 2013 0.677E-02 0.114E-01
DAV: 4 -0.242890892134E+04 0.60279E-03 -0.11655E-03 2211 0.458E-02 0.920E-02
DAV: 5 -0.242890959524E+04 -0.67391E-03 -0.28011E-04 2193 0.413E-02 0.781E-02
DAV: 6 -0.242891094895E+04 -0.13537E-02 -0.22609E-03 2724 0.143E-01 0.797E-02
DAV: 7 -0.242891081576E+04 0.13319E-03 -0.15802E-03 1959 0.438E-02 0.102E-01
DAV: 8 -0.242891053766E+04 0.27811E-03 -0.19063E-04 2238 0.305E-02 0.879E-02
DAV: 9 -0.242890970488E+04 0.83278E-03 -0.11459E-03 2832 0.933E-02 0.989E-02
DAV: 10 -0.242891458324E+04 -0.48784E-02 -0.83256E-03 3120 0.374E-01 0.224E-01
DAV: 11 -0.242891751373E+04 -0.29305E-02 -0.14261E-02 1977 0.115E-01 0.350E-01
DAV: 12 -0.242891824185E+04 -0.72812E-03 -0.12189E-03 2085 0.393E-02 0.399E-01
DAV: 13 -0.242891701954E+04 0.12223E-02 -0.74088E-05 2211 0.345E-02 0.370E-01
DAV: 14 -0.242891693003E+04 0.89516E-04 -0.78053E-04 1995 0.276E-02 0.313E-01
DAV: 15 -0.242891998174E+04 -0.30517E-02 -0.51647E-04 2670 0.913E-02 0.359E-01
DAV: 16 -0.242891805521E+04 0.19265E-02 -0.30859E-04 2202 0.531E-02 0.349E-01
DAV: 17 -0.242891862077E+04 -0.56556E-03 -0.63325E-05 1887 0.177E-02 0.351E-01
DAV: 18 -0.242891599383E+04 0.26269E-02 -0.54773E-04 2598 0.805E-02 0.323E-01
DAV: 19 -0.242891773311E+04 -0.17393E-02 -0.51184E-04 2364 0.561E-02 0.343E-01
DAV: 20 -0.242891936355E+04 -0.16304E-02 -0.25780E-03 1950 0.558E-02 0.476E-01
DAV: 21 -0.242891565050E+04 0.37131E-02 -0.99635E-04 2643 0.111E-01 0.410E-01
DAV: 22 -0.242891491386E+04 0.73664E-03 -0.19947E-03 1977 0.474E-02 0.355E-01
DAV: 23 -0.242891466115E+04 0.25272E-03 -0.17876E-04 2085 0.170E-02 0.336E-01
DAV: 24 -0.242891287234E+04 0.17888E-02 -0.48789E-04 2643 0.790E-02 0.285E-01
DAV: 25 -0.242891112921E+04 0.17431E-02 -0.26539E-03 2382 0.108E-01 0.188E-01
DAV: 26 -0.242891106174E+04 0.67471E-04 -0.17645E-03 1977 0.449E-02 0.153E-01
DAV: 27 -0.242891089428E+04 0.16746E-03 -0.41186E-05 2022 0.159E-02 0.150E-01
DAV: 28 -0.242891089465E+04 -0.36869E-06 -0.38949E-05 1779 0.615E-03
85 F= -.24289109E+04 E0= -.24289223E+04 d E =-.371543E-02
curvature: -0.03 expect dE=-0.180E-03 dE for cont linesearch -0.136E-05
ZBRENT: increasing intervall
opt : 0.0551 next Energy= -2428.910897 (dE=-0.372E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891089162E+04 0.26551E-05 -0.11449E-05 1068 0.424E-03 0.149E-01
DAV: 2 -0.242891003389E+04 0.85773E-03 -0.17349E-03 2688 0.753E-02 0.838E-02
DAV: 3 -0.242890943444E+04 0.59945E-03 -0.18776E-03 2103 0.648E-02 0.961E-02
DAV: 4 -0.242890906307E+04 0.37137E-03 -0.80787E-04 2103 0.361E-02 0.903E-02
DAV: 5 -0.242890993294E+04 -0.86986E-03 -0.28443E-04 2346 0.549E-02 0.931E-02
DAV: 6 -0.242891101707E+04 -0.10841E-02 -0.14402E-03 2481 0.114E-01 0.102E-01
DAV: 7 -0.242891165112E+04 -0.63404E-03 -0.21219E-03 2040 0.565E-02 0.110E-01
DAV: 8 -0.242891145919E+04 0.19193E-03 -0.78401E-04 2004 0.309E-02 0.114E-01
DAV: 9 -0.242891019166E+04 0.12675E-02 -0.46291E-04 2418 0.108E-01 0.145E-01
DAV: 10 -0.242890885100E+04 0.13407E-02 -0.15928E-03 2292 0.986E-02 0.193E-01
DAV: 11 -0.242890881082E+04 0.40173E-04 -0.13259E-03 1959 0.353E-02 0.179E-01
DAV: 12 -0.242890871760E+04 0.93223E-04 -0.27664E-05 1797 0.780E-03 0.183E-01
DAV: 13 -0.242890877455E+04 -0.56952E-04 -0.73737E-06 1212 0.430E-03 0.178E-01
DAV: 14 -0.242890994998E+04 -0.11754E-02 -0.29629E-04 2661 0.815E-02 0.151E-01
DAV: 15 -0.242891070111E+04 -0.75112E-03 -0.13335E-03 2076 0.603E-02 0.187E-01
DAV: 16 -0.242891074008E+04 -0.38969E-04 -0.45910E-04 1896 0.215E-02 0.208E-01
DAV: 17 -0.242891060944E+04 0.13064E-03 -0.20648E-06 1392 0.949E-03 0.208E-01
DAV: 18 -0.242891049435E+04 0.11508E-03 -0.30136E-05 1734 0.944E-03 0.202E-01
DAV: 19 -0.242891042866E+04 0.65696E-04 -0.46182E-06 1320 0.718E-03 0.205E-01
DAV: 20 -0.242891045599E+04 -0.27328E-04 -0.78060E-06 1113 0.366E-03 0.201E-01
DAV: 21 -0.242891042706E+04 0.28924E-04 -0.23808E-07 951 0.284E-03 0.203E-01
DAV: 22 -0.242891066256E+04 -0.23550E-03 -0.54933E-05 2067 0.302E-02 0.169E-01
DAV: 23 -0.242891140090E+04 -0.73834E-03 -0.39897E-04 2265 0.806E-02 0.124E-01
DAV: 24 -0.242891231910E+04 -0.91821E-03 -0.98890E-04 2283 0.724E-02 0.143E-01
DAV: 25 -0.242891262386E+04 -0.30475E-03 -0.10623E-03 1914 0.323E-02 0.195E-01
DAV: 26 -0.242891275514E+04 -0.13128E-03 -0.12450E-05 1590 0.993E-03 0.195E-01
DAV: 27 -0.242891278423E+04 -0.29093E-04 -0.18874E-05 1356 0.442E-03 0.199E-01
DAV: 28 -0.242891277889E+04 0.53446E-05 -0.14234E-06 1023 0.129E-03
86 F= -.24289128E+04 E0= -.24289222E+04 d E =-.559967E-02
curvature: -0.05 expect dE=-0.416E-03 dE for cont linesearch -0.127E-05
ZBRENT: increasing intervall
opt : 0.0568 next Energy= -2428.912781 (dE=-0.560E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891278254E+04 0.16947E-05 -0.44147E-05 1482 0.807E-03 0.199E-01
DAV: 2 -0.242891125875E+04 0.15238E-02 -0.38551E-03 2697 0.107E-01 0.110E-01
DAV: 3 -0.242891084774E+04 0.41100E-03 -0.45362E-03 2031 0.726E-02 0.107E-01
DAV: 4 -0.242891038012E+04 0.46762E-03 -0.13622E-03 2202 0.459E-02 0.584E-02
DAV: 5 -0.242890991777E+04 0.46235E-03 -0.31468E-04 2004 0.409E-02 0.579E-02
DAV: 6 -0.242891021089E+04 -0.29312E-03 -0.21356E-04 2058 0.259E-02 0.572E-02
DAV: 7 -0.242891219327E+04 -0.19824E-02 -0.20277E-03 2895 0.189E-01 0.875E-02
DAV: 8 -0.242890980066E+04 0.23926E-02 -0.17896E-03 2985 0.215E-01 0.725E-02
DAV: 9 -0.242891438366E+04 -0.45830E-02 -0.89329E-04 3003 0.357E-01 0.147E-01
DAV: 10 -0.242890602375E+04 0.83599E-02 -0.72145E-03 3003 0.500E-01 0.224E-01
DAV: 11 -0.242891329060E+04 -0.72669E-02 -0.21773E-03 3030 0.464E-01 0.119E-01
DAV: 12 -0.242891432955E+04 -0.10389E-02 -0.79205E-03 1995 0.595E-02 0.169E-01
DAV: 13 -0.242892785524E+04 -0.13526E-01 -0.87242E-03 2895 0.386E-01 0.349E-01
DAV: 14 -0.242892612521E+04 0.17300E-02 -0.80756E-03 1959 0.812E-02 0.402E-01
DAV: 15 -0.242892239805E+04 0.37272E-02 -0.50172E-04 2634 0.861E-02 0.377E-01
DAV: 16 -0.242892677250E+04 -0.43744E-02 -0.53341E-04 2805 0.889E-02 0.439E-01
DAV: 17 -0.242893066766E+04 -0.38952E-02 -0.24905E-03 2382 0.793E-02 0.531E-01
DAV: 18 -0.242892755035E+04 0.31173E-02 -0.86501E-04 2130 0.617E-02 0.529E-01
DAV: 19 -0.242892510315E+04 0.24472E-02 -0.59373E-04 2409 0.601E-02 0.528E-01
DAV: 20 -0.242892566259E+04 -0.55944E-03 -0.24916E-04 1968 0.152E-02 0.541E-01
DAV: 21 -0.242892770767E+04 -0.20451E-02 -0.30200E-04 2463 0.353E-02 0.591E-01
DAV: 22 -0.242892584600E+04 0.18617E-02 -0.22471E-04 2562 0.280E-02 0.550E-01
DAV: 23 -0.242892512110E+04 0.72490E-03 -0.15439E-04 2049 0.175E-02 0.527E-01
DAV: 24 -0.242892027541E+04 0.48457E-02 -0.90097E-04 2994 0.107E-01 0.458E-01
DAV: 25 -0.242891449164E+04 0.57838E-02 -0.57371E-03 2472 0.176E-01 0.315E-01
DAV: 26 -0.242891255158E+04 0.19401E-02 -0.60084E-03 2076 0.134E-01 0.211E-01
DAV: 27 -0.242891076533E+04 0.17862E-02 -0.48196E-03 2229 0.146E-01 0.905E-02
DAV: 28 -0.242891071965E+04 0.45678E-04 -0.26462E-03 1995 0.635E-02 0.800E-02
DAV: 29 -0.242891005519E+04 0.66446E-03 -0.48765E-04 2904 0.694E-02 0.948E-02
DAV: 30 -0.242891034764E+04 -0.29244E-03 -0.34721E-04 2058 0.278E-02 0.101E-01
DAV: 31 -0.242891022773E+04 0.11991E-03 -0.50885E-05 1887 0.111E-02 0.900E-02
DAV: 32 -0.242891030519E+04 -0.77458E-04 -0.76444E-06 1428 0.104E-02 0.865E-02
DAV: 33 -0.242891089846E+04 -0.59327E-03 -0.17590E-04 2535 0.603E-02 0.846E-02
DAV: 34 -0.242891134893E+04 -0.45047E-03 -0.53093E-04 2202 0.456E-02 0.896E-02
DAV: 35 -0.242891132501E+04 0.23925E-04 -0.28001E-04 1923 0.164E-02 0.858E-02
DAV: 36 -0.242891137998E+04 -0.54974E-04 -0.38803E-06 1239 0.468E-03 0.867E-02
DAV: 37 -0.242891131784E+04 0.62138E-04 -0.27036E-06 1221 0.479E-03 0.852E-02
DAV: 38 -0.242891222983E+04 -0.91198E-03 -0.65720E-04 2877 0.779E-02 0.113E-01
DAV: 39 -0.242891237657E+04 -0.14674E-03 -0.68334E-04 1923 0.237E-02 0.135E-01
DAV: 40 -0.242891258938E+04 -0.21281E-03 -0.98509E-06 1545 0.145E-02 0.134E-01
DAV: 41 -0.242891282926E+04 -0.23989E-03 -0.39561E-05 1833 0.154E-02 0.141E-01
DAV: 42 -0.242891252586E+04 0.30340E-03 -0.26811E-05 1905 0.181E-02 0.140E-01
DAV: 43 -0.242891243656E+04 0.89299E-04 -0.21664E-05 1671 0.659E-03 0.137E-01
DAV: 44 -0.242891238964E+04 0.46921E-04 -0.80827E-06 1122 0.422E-03 0.133E-01
DAV: 45 -0.242891231140E+04 0.78242E-04 -0.16342E-06 1338 0.541E-03 0.132E-01
DAV: 46 -0.242891195612E+04 0.35528E-03 -0.33690E-05 1914 0.244E-02 0.133E-01
DAV: 47 -0.242891224431E+04 -0.28818E-03 -0.12127E-05 1644 0.186E-02 0.143E-01
DAV: 48 -0.242891115620E+04 0.10881E-02 -0.20591E-04 2481 0.784E-02 0.142E-01
DAV: 49 -0.242891026848E+04 0.88772E-03 -0.10593E-03 2337 0.774E-02 0.130E-01
DAV: 50 -0.242891034235E+04 -0.73873E-04 -0.79663E-04 1914 0.255E-02 0.103E-01
DAV: 51 -0.242891034236E+04 -0.12442E-07 -0.85405E-06 1473 0.292E-03
87 F= -.24289103E+04 E0= -.24289227E+04 d E =-.316314E-02
curvature: -0.08 expect dE=-0.567E-03 dE for cont linesearch -0.558E-05
ZBRENT: increasing intervall
opt : 0.0602 next Energy= -2428.910360 (dE=-0.318E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891063440E+04 -0.29205E-03 -0.17615E-04 2040 0.299E-02 0.104E-01
DAV: 2 -0.242890996526E+04 0.66914E-03 -0.10471E-03 2886 0.588E-02 0.814E-02
DAV: 3 -0.242890956236E+04 0.40290E-03 -0.10716E-03 2112 0.421E-02 0.803E-02
DAV: 4 -0.242890920449E+04 0.35788E-03 -0.31224E-04 2283 0.312E-02 0.817E-02
DAV: 5 -0.242890981345E+04 -0.60896E-03 -0.24403E-04 2274 0.400E-02 0.724E-02
DAV: 6 -0.242891155603E+04 -0.17426E-02 -0.24113E-03 2733 0.176E-01 0.915E-02
DAV: 7 -0.242891099202E+04 0.56401E-03 -0.16583E-03 2013 0.721E-02 0.999E-02
DAV: 8 -0.242891082441E+04 0.16761E-03 -0.28873E-04 2274 0.231E-02 0.913E-02
DAV: 9 -0.242891087850E+04 -0.54085E-04 -0.40383E-05 1752 0.768E-03 0.882E-02
DAV: 10 -0.242891058807E+04 0.29042E-03 -0.13755E-05 1797 0.276E-02 0.861E-02
DAV: 11 -0.242890938928E+04 0.11988E-02 -0.10454E-03 2805 0.108E-01 0.104E-01
DAV: 12 -0.242891144707E+04 -0.20578E-02 -0.14817E-03 3039 0.192E-01 0.970E-02
DAV: 13 -0.242891470755E+04 -0.32605E-02 -0.70546E-03 2688 0.192E-01 0.209E-01
DAV: 14 -0.242891194580E+04 0.27617E-02 -0.29329E-03 2346 0.155E-01 0.195E-01
DAV: 15 -0.242891002244E+04 0.19234E-02 -0.42763E-03 2787 0.151E-01 0.123E-01
DAV: 16 -0.242890889944E+04 0.11230E-02 -0.37658E-03 2346 0.114E-01 0.118E-01
DAV: 17 -0.242890712270E+04 0.17767E-02 -0.10434E-03 2211 0.937E-02 0.195E-01
DAV: 18 -0.242890724187E+04 -0.11917E-03 -0.12511E-03 1914 0.349E-02 0.180E-01
DAV: 19 -0.242890767027E+04 -0.42840E-03 -0.25539E-05 1671 0.209E-02 0.159E-01
DAV: 20 -0.242890646458E+04 0.12057E-02 -0.86338E-05 2103 0.418E-02 0.217E-01
DAV: 21 -0.242890667880E+04 -0.21423E-03 -0.43262E-05 1806 0.881E-03 0.202E-01
DAV: 22 -0.242890671825E+04 -0.39444E-04 -0.79982E-06 1311 0.298E-03 0.200E-01
DAV: 23 -0.242890670125E+04 0.16998E-04 -0.45135E-06 1005 0.275E-03 0.201E-01
DAV: 24 -0.242890556757E+04 0.11337E-02 -0.10137E-04 2166 0.310E-02 0.250E-01
DAV: 25 -0.242890797961E+04 -0.24120E-02 -0.58636E-04 2589 0.922E-02 0.139E-01
DAV: 26 -0.242890794015E+04 0.39454E-04 -0.52222E-04 1977 0.193E-02 0.169E-01
DAV: 27 -0.242890791014E+04 0.30010E-04 -0.19134E-05 1599 0.489E-03 0.171E-01
DAV: 28 -0.242890784116E+04 0.68976E-04 -0.16146E-06 1014 0.341E-03 0.174E-01
DAV: 29 -0.242890774493E+04 0.96240E-04 -0.25722E-06 1293 0.439E-03 0.178E-01
DAV: 30 -0.242890779856E+04 -0.53633E-04 -0.48268E-06 1050 0.306E-03 0.172E-01
DAV: 31 -0.242890796721E+04 -0.16865E-03 -0.56382E-06 1347 0.716E-03 0.160E-01
DAV: 32 -0.242890788907E+04 0.78143E-04 -0.43730E-06 1239 0.414E-03 0.168E-01
DAV: 33 -0.242890768332E+04 0.20575E-03 -0.99256E-06 1446 0.843E-03 0.185E-01
DAV: 34 -0.242890791531E+04 -0.23199E-03 -0.74900E-06 1473 0.116E-02 0.178E-01
DAV: 35 -0.242890800402E+04 -0.88713E-04 -0.40139E-05 1824 0.674E-03 0.182E-01
DAV: 36 -0.242890801756E+04 -0.13537E-04 -0.17315E-06 933 0.156E-03 0.182E-01
DAV: 37 -0.242890798939E+04 0.28175E-04 -0.14320E-07 879 0.137E-03 0.183E-01
DAV: 38 -0.242890811936E+04 -0.12997E-03 -0.28548E-06 1293 0.563E-03 0.178E-01
DAV: 39 -0.242890893115E+04 -0.81179E-03 -0.17192E-04 2310 0.421E-02 0.149E-01
DAV: 40 -0.242890966057E+04 -0.72942E-03 -0.41414E-04 2292 0.514E-02 0.138E-01
DAV: 41 -0.242890967736E+04 -0.16791E-04 -0.31276E-04 1896 0.165E-02 0.153E-01
DAV: 42 -0.242890937921E+04 0.29815E-03 -0.23099E-05 1869 0.206E-02 0.156E-01
DAV: 43 -0.242890939813E+04 -0.18926E-04 -0.48589E-05 1797 0.617E-03 0.150E-01
DAV: 44 -0.242890951251E+04 -0.11438E-03 -0.27009E-07 1356 0.854E-03 0.147E-01
DAV: 45 -0.242890994641E+04 -0.43390E-03 -0.57453E-05 2112 0.345E-02 0.142E-01
DAV: 46 -0.242891001967E+04 -0.73253E-04 -0.13278E-04 1932 0.103E-02 0.151E-01
DAV: 47 -0.242891004634E+04 -0.26673E-04 -0.13175E-05 1275 0.386E-03 0.160E-01
DAV: 48 -0.242890999964E+04 0.46705E-04 -0.84356E-07 1077 0.393E-03 0.161E-01
DAV: 49 -0.242891004960E+04 -0.49961E-04 -0.27281E-07 1095 0.424E-03 0.159E-01
DAV: 50 -0.242891058199E+04 -0.53240E-03 -0.86148E-05 2337 0.477E-02 0.146E-01
DAV: 51 -0.242891100568E+04 -0.42369E-03 -0.30441E-04 2220 0.421E-02 0.133E-01
DAV: 52 -0.242891084980E+04 0.15588E-03 -0.19106E-04 1959 0.198E-02 0.153E-01
DAV: 53 -0.242891089505E+04 -0.45243E-04 -0.10213E-05 1329 0.533E-03 0.149E-01
DAV: 54 -0.242891095266E+04 -0.57616E-04 -0.16656E-06 1239 0.552E-03 0.148E-01
DAV: 55 -0.242891100436E+04 -0.51700E-04 -0.77714E-06 1383 0.532E-03 0.150E-01
DAV: 56 -0.242891101639E+04 -0.12031E-04 -0.47409E-06 996 0.263E-03 0.152E-01
DAV: 57 -0.242891183812E+04 -0.82172E-03 -0.18707E-04 2553 0.654E-02 0.176E-01
DAV: 58 -0.242891155752E+04 0.28060E-03 -0.13641E-04 1959 0.221E-02 0.179E-01
DAV: 59 -0.242891131881E+04 0.23870E-03 -0.38681E-05 1914 0.192E-02 0.172E-01
DAV: 60 -0.242891116735E+04 0.15146E-03 -0.65731E-05 1878 0.148E-02 0.164E-01
DAV: 61 -0.242891107007E+04 0.97283E-04 -0.29313E-05 1716 0.974E-03 0.158E-01
DAV: 62 -0.242891097285E+04 0.97220E-04 -0.45800E-04 1923 0.223E-02 0.915E-02
DAV: 63 -0.242891102991E+04 -0.57064E-04 -0.20543E-05 1590 0.735E-03 0.942E-02
DAV: 64 -0.242891112668E+04 -0.96767E-04 -0.98142E-06 1500 0.979E-03 0.968E-02
DAV: 65 -0.242891124766E+04 -0.12098E-03 -0.18912E-05 1644 0.122E-02 0.100E-01
DAV: 66 -0.242891133083E+04 -0.83172E-04 -0.30914E-05 1788 0.914E-03 0.107E-01
DAV: 67 -0.242891081743E+04 0.51340E-03 -0.83382E-05 2337 0.431E-02 0.106E-01
DAV: 68 -0.242891094500E+04 -0.12756E-03 -0.66284E-05 1914 0.115E-02 0.994E-02
DAV: 69 -0.242891113318E+04 -0.18818E-03 -0.13750E-05 1644 0.174E-02 0.101E-01
DAV: 70 -0.242891125704E+04 -0.12386E-03 -0.48013E-05 1869 0.121E-02 0.103E-01
DAV: 71 -0.242891125767E+04 -0.63286E-06 -0.15094E-05 1320 0.376E-03
88 F= -.24289113E+04 E0= -.24289219E+04 d E =-.407845E-02
curvature: -0.26 expect dE=-0.193E-02 dE for cont linesearch -0.882E-05
ZBRENT: increasing intervall
opt : 0.0670 next Energy= -2428.911268 (dE=-0.409E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891125485E+04 0.21893E-05 -0.70667E-04 1716 0.323E-02 0.105E-01
DAV: 2 -0.242891060703E+04 0.64781E-03 -0.12999E-03 2670 0.625E-02 0.755E-02
DAV: 3 -0.242891026921E+04 0.33782E-03 -0.14090E-03 2058 0.444E-02 0.717E-02
DAV: 4 -0.242890974103E+04 0.52819E-03 -0.32799E-04 2382 0.467E-02 0.651E-02
DAV: 5 -0.242891079220E+04 -0.10512E-02 -0.48948E-04 2481 0.929E-02 0.600E-02
DAV: 6 -0.242891424229E+04 -0.34501E-02 -0.52916E-03 2706 0.248E-01 0.148E-01
DAV: 7 -0.242890980184E+04 0.44405E-02 -0.49615E-03 2742 0.304E-01 0.967E-02
DAV: 8 -0.242890898101E+04 0.82083E-03 -0.45490E-03 2121 0.890E-02 0.106E-01
DAV: 9 -0.242890960042E+04 -0.61941E-03 -0.63265E-04 2013 0.441E-02 0.767E-02
DAV: 10 -0.242891040505E+04 -0.80463E-03 -0.52964E-04 2625 0.814E-02 0.633E-02
DAV: 11 -0.242891049064E+04 -0.85585E-04 -0.61269E-04 1905 0.202E-02 0.761E-02
DAV: 12 -0.242891210418E+04 -0.16135E-02 -0.82652E-04 2895 0.142E-01 0.105E-01
DAV: 13 -0.242891435535E+04 -0.22512E-02 -0.35362E-03 2355 0.132E-01 0.166E-01
DAV: 14 -0.242891625921E+04 -0.19039E-02 -0.34491E-03 2049 0.899E-02 0.242E-01
DAV: 15 -0.242891649250E+04 -0.23329E-03 -0.77822E-04 1941 0.283E-02 0.266E-01
DAV: 16 -0.242891642438E+04 0.68125E-04 -0.10745E-05 1419 0.406E-03 0.267E-01
DAV: 17 -0.242891649048E+04 -0.66104E-04 -0.15837E-06 1068 0.279E-03 0.266E-01
DAV: 18 -0.242891807863E+04 -0.15881E-02 -0.16269E-04 2400 0.530E-02 0.290E-01
DAV: 19 -0.242891539515E+04 0.26835E-02 -0.32563E-04 2562 0.894E-02 0.250E-01
DAV: 20 -0.242891683668E+04 -0.14415E-02 -0.72687E-05 2175 0.507E-02 0.266E-01
DAV: 21 -0.242891582759E+04 0.10091E-02 -0.28585E-05 1887 0.355E-02 0.251E-01
DAV: 22 -0.242891419083E+04 0.16368E-02 -0.58400E-04 2553 0.685E-02 0.213E-01
DAV: 23 -0.242891357845E+04 0.61238E-03 -0.77752E-04 2058 0.413E-02 0.182E-01
DAV: 24 -0.242891340037E+04 0.17808E-03 -0.20509E-04 2040 0.183E-02 0.166E-01
DAV: 25 -0.242891322536E+04 0.17501E-03 -0.15514E-05 1572 0.106E-02 0.162E-01
DAV: 26 -0.242891299059E+04 0.23477E-03 -0.22693E-05 1680 0.144E-02 0.156E-01
DAV: 27 -0.242891166428E+04 0.13263E-02 -0.36021E-04 2751 0.842E-02 0.127E-01
DAV: 28 -0.242891125137E+04 0.41292E-03 -0.10548E-03 2031 0.463E-02 0.103E-01
DAV: 29 -0.242891104388E+04 0.20749E-03 -0.33214E-04 2310 0.282E-02 0.851E-02
DAV: 30 -0.242891090675E+04 0.13713E-03 -0.36917E-05 1680 0.145E-02 0.823E-02
DAV: 31 -0.242891082354E+04 0.83214E-04 -0.32519E-05 1869 0.100E-02 0.794E-02
DAV: 32 -0.242891077562E+04 0.47915E-04 -0.11128E-05 1419 0.601E-03 0.778E-02
DAV: 33 -0.242891058771E+04 0.18791E-03 -0.11195E-05 1644 0.179E-02 0.776E-02
DAV: 34 -0.242891062691E+04 -0.39191E-04 -0.22020E-05 1662 0.511E-03 0.744E-02
DAV: 35 -0.242891062776E+04 -0.85095E-06 -0.16964E-06 978 0.129E-03
89 F= -.24289106E+04 E0= -.24289223E+04 d E =-.344854E-02
curvature: -0.30 expect dE=-0.226E-02 dE for cont linesearch -0.135E-04
ZBRENT: increasing intervall
opt : 0.0806 next Energy= -2428.910673 (dE=-0.349E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891064706E+04 -0.20151E-04 -0.28161E-03 1734 0.644E-02 0.755E-02
DAV: 2 -0.242891016531E+04 0.48174E-03 -0.73000E-04 2652 0.472E-02 0.688E-02
DAV: 3 -0.242890994405E+04 0.22126E-03 -0.51056E-04 2022 0.270E-02 0.628E-02
DAV: 4 -0.242890979750E+04 0.14655E-03 -0.82441E-05 2049 0.158E-02 0.632E-02
DAV: 5 -0.242891003283E+04 -0.23533E-03 -0.38684E-05 2040 0.184E-02 0.601E-02
DAV: 6 -0.242891233187E+04 -0.22990E-02 -0.26563E-03 2778 0.211E-01 0.108E-01
DAV: 7 -0.242890993758E+04 0.23943E-02 -0.19362E-03 2616 0.207E-01 0.858E-02
DAV: 8 -0.242890890362E+04 0.10340E-02 -0.22449E-03 2481 0.843E-02 0.112E-01
DAV: 9 -0.242891150581E+04 -0.26022E-02 -0.17117E-03 2832 0.243E-01 0.710E-02
DAV: 10 -0.242891276034E+04 -0.12545E-02 -0.48940E-03 2022 0.818E-02 0.114E-01
DAV: 11 -0.242891633427E+04 -0.35739E-02 -0.17029E-03 2949 0.175E-01 0.187E-01
DAV: 12 -0.242891170024E+04 0.46340E-02 -0.26184E-03 2598 0.228E-01 0.132E-01
DAV: 13 -0.242891013601E+04 0.15642E-02 -0.43769E-03 2508 0.141E-01 0.101E-01
DAV: 14 -0.242890988099E+04 0.25502E-03 -0.24446E-03 2031 0.594E-02 0.828E-02
DAV: 15 -0.242890914633E+04 0.73466E-03 -0.20203E-04 2526 0.581E-02 0.107E-01
DAV: 16 -0.242890846232E+04 0.68401E-03 -0.50538E-04 2139 0.458E-02 0.132E-01
DAV: 17 -0.242890723756E+04 0.12248E-02 -0.35715E-04 2481 0.579E-02 0.185E-01
DAV: 18 -0.242890691180E+04 0.32576E-03 -0.53169E-04 2013 0.264E-02 0.192E-01
DAV: 19 -0.242890685102E+04 0.60779E-04 -0.18209E-05 1464 0.442E-03 0.193E-01
DAV: 20 -0.242890681015E+04 0.40867E-04 -0.16208E-06 1059 0.177E-03 0.195E-01
DAV: 21 -0.242890680797E+04 0.21802E-05 -0.72210E-07 996 0.865E-04
90 F= -.24289068E+04 E0= -.24289287E+04 d E =0.371247E-03
curvature: -1.03 expect dE=-0.126E-01 dE for cont linesearch -0.323E-03
ZBRENT: increasing intervall
opt : 0.1078 next Energy= -2428.907159 (dE= 0.199E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890699248E+04 -0.18233E-03 -0.11266E-02 1734 0.129E-01 0.191E-01
DAV: 2 -0.242890185189E+04 0.51406E-02 -0.56611E-03 2841 0.121E-01 0.310E-01
DAV: 3 -0.242890710922E+04 -0.52573E-02 -0.34894E-03 2571 0.107E-01 0.271E-01
DAV: 4 -0.242890895040E+04 -0.18412E-02 -0.94971E-03 2778 0.131E-01 0.107E-01
DAV: 5 -0.242891027499E+04 -0.13246E-02 -0.32683E-03 2067 0.102E-01 0.117E-01
DAV: 6 -0.242891071999E+04 -0.44500E-03 -0.13938E-03 2040 0.468E-02 0.131E-01
DAV: 7 -0.242891077142E+04 -0.51426E-04 -0.72490E-05 2013 0.980E-03 0.129E-01
DAV: 8 -0.242891085097E+04 -0.79548E-04 -0.43453E-06 1392 0.844E-03 0.123E-01
DAV: 9 -0.242891153527E+04 -0.68431E-03 -0.27373E-04 2346 0.669E-02 0.107E-01
DAV: 10 -0.242891172575E+04 -0.19048E-03 -0.45537E-04 1959 0.206E-02 0.117E-01
DAV: 11 -0.242891171648E+04 0.92655E-05 -0.31024E-05 1725 0.581E-03
91 F= -.24289117E+04 E0= -.24289221E+04 d E =-.453726E-02
curvature: -1.12 expect dE=-0.104E-01 dE for cont linesearch -0.915E-05
trial: gam= 0.43623 g(F)= 0.930E-02 g(S)= 0.000E+00 ort = 0.128E-02 (trialstep = 0.646E-01)
search vector abs. value= 0.485E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891207187E+04 -0.34612E-03 -0.18625E-02 1734 0.167E-01 0.122E-01
DAV: 2 -0.242891130995E+04 0.76191E-03 -0.18385E-03 2490 0.744E-02 0.799E-02
DAV: 3 -0.242891089774E+04 0.41222E-03 -0.18811E-03 2040 0.545E-02 0.801E-02
DAV: 4 -0.242891042358E+04 0.47416E-03 -0.58800E-04 2229 0.437E-02 0.647E-02
DAV: 5 -0.242891066716E+04 -0.24358E-03 -0.24532E-04 2013 0.221E-02 0.674E-02
DAV: 6 -0.242891115507E+04 -0.48791E-03 -0.25381E-04 2517 0.516E-02 0.618E-02
DAV: 7 -0.242891247432E+04 -0.13193E-02 -0.18663E-03 2661 0.138E-01 0.846E-02
DAV: 8 -0.242891185828E+04 0.61604E-03 -0.13486E-03 2076 0.679E-02 0.918E-02
DAV: 9 -0.242890966654E+04 0.21917E-02 -0.30297E-03 2985 0.184E-01 0.108E-01
DAV: 10 -0.242891242354E+04 -0.27570E-02 -0.15983E-03 3057 0.236E-01 0.906E-02
DAV: 11 -0.242891424366E+04 -0.18201E-02 -0.43178E-03 2301 0.110E-01 0.156E-01
DAV: 12 -0.242891223383E+04 0.20098E-02 -0.12200E-03 2508 0.125E-01 0.124E-01
DAV: 13 -0.242890805931E+04 0.41745E-02 -0.73743E-03 2886 0.285E-01 0.168E-01
DAV: 14 -0.242890778109E+04 0.27822E-03 -0.88116E-03 1977 0.879E-02 0.182E-01
DAV: 15 -0.242890986413E+04 -0.20830E-02 -0.10707E-03 2364 0.120E-01 0.999E-02
DAV: 16 -0.242891050515E+04 -0.64103E-03 -0.21838E-03 2031 0.598E-02 0.786E-02
DAV: 17 -0.242891194461E+04 -0.14395E-02 -0.12064E-03 3075 0.160E-01 0.698E-02
DAV: 18 -0.242891357995E+04 -0.16353E-02 -0.49071E-03 2058 0.116E-01 0.150E-01
DAV: 19 -0.242891611857E+04 -0.25386E-02 -0.24372E-03 2499 0.131E-01 0.231E-01
DAV: 20 -0.242891721378E+04 -0.10952E-02 -0.28115E-03 2022 0.635E-02 0.290E-01
DAV: 21 -0.242891685893E+04 0.35485E-03 -0.62576E-05 1860 0.153E-02 0.288E-01
DAV: 22 -0.242891699069E+04 -0.13176E-03 -0.16893E-05 1464 0.622E-03 0.286E-01
DAV: 23 -0.242891690462E+04 0.86063E-04 -0.14753E-06 1050 0.344E-03 0.286E-01
DAV: 24 -0.242891552824E+04 0.13764E-02 -0.16296E-04 2427 0.523E-02 0.268E-01
DAV: 25 -0.242891492192E+04 0.60632E-03 -0.40751E-04 2022 0.318E-02 0.249E-01
DAV: 26 -0.242891496890E+04 -0.46978E-04 -0.14064E-04 1869 0.115E-02 0.237E-01
DAV: 27 -0.242891498028E+04 -0.11381E-04 -0.17455E-06 1041 0.152E-03 0.239E-01
DAV: 28 -0.242891468934E+04 0.29093E-03 -0.67511E-06 1518 0.141E-02 0.238E-01
DAV: 29 -0.242891453635E+04 0.15299E-03 -0.33177E-05 1815 0.953E-03 0.239E-01
DAV: 30 -0.242891469435E+04 -0.15800E-03 -0.26626E-05 1473 0.599E-03 0.257E-01
DAV: 31 -0.242891442926E+04 0.26509E-03 -0.54645E-06 1518 0.113E-02 0.250E-01
DAV: 32 -0.242891432272E+04 0.10654E-03 -0.49150E-05 1959 0.152E-02 0.274E-01
DAV: 33 -0.242891426211E+04 0.60607E-04 -0.28472E-05 1788 0.611E-03 0.274E-01
DAV: 34 -0.242891427406E+04 -0.11953E-04 -0.11288E-05 1230 0.405E-03 0.265E-01
DAV: 35 -0.242891504235E+04 -0.76828E-03 -0.70788E-05 2238 0.390E-02 0.265E-01
DAV: 36 -0.242891441074E+04 0.63161E-03 -0.34740E-05 1896 0.272E-02 0.245E-01
DAV: 37 -0.242891431588E+04 0.94856E-04 -0.55955E-05 1914 0.829E-03 0.237E-01
DAV: 38 -0.242891432692E+04 -0.11041E-04 -0.54437E-06 1032 0.260E-03 0.235E-01
DAV: 39 -0.242891433395E+04 -0.70282E-05 -0.46903E-07 924 0.823E-04
92 F= -.24289143E+04 E0= -.24289234E+04 d E =-.261747E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002617 1 .order -0.000583 -0.000637 -0.000529
step: 0.2584(harm= 0.3828) dis= 0.00148 next Energy= -2428.913603 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891525628E+04 -0.92936E-03 -0.16796E-01 1704 0.499E-01 0.261E-01
DAV: 2 -0.242891333356E+04 0.19227E-02 -0.89899E-03 2517 0.157E-01 0.123E-01
DAV: 3 -0.242891294321E+04 0.39036E-03 -0.65207E-03 2013 0.938E-02 0.112E-01
DAV: 4 -0.242891258131E+04 0.36190E-03 -0.18321E-03 2220 0.418E-02 0.627E-02
DAV: 5 -0.242891220697E+04 0.37434E-03 -0.28157E-04 1995 0.316E-02 0.506E-02
DAV: 6 -0.242891115339E+04 0.10536E-02 -0.36498E-04 2553 0.835E-02 0.746E-02
DAV: 7 -0.242891300759E+04 -0.18542E-02 -0.77172E-04 2751 0.168E-01 0.586E-02
DAV: 8 -0.242891472196E+04 -0.17144E-02 -0.37002E-03 2382 0.126E-01 0.115E-01
DAV: 9 -0.242891448581E+04 0.23616E-03 -0.16727E-03 1959 0.421E-02 0.134E-01
DAV: 10 -0.242891441680E+04 0.69008E-04 -0.28915E-04 1932 0.176E-02 0.110E-01
DAV: 11 -0.242891445954E+04 -0.42744E-04 -0.10218E-04 1977 0.103E-02 0.105E-01
DAV: 12 -0.242891446032E+04 -0.77796E-06 -0.14094E-05 1221 0.432E-03
93 F= -.24289145E+04 E0= -.24289238E+04 d E =-.274384E-02
curvature: -0.80 expect dE=-0.294E-02 dE for cont linesearch -0.257E-03
ZBRENT: increasing intervall
opt : 0.6461 next Energy= -2428.914350 (dE=-0.263E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891308513E+04 0.13744E-02 -0.67193E-01 1704 0.998E-01 0.258E-01
DAV: 2 -0.242891335196E+04 -0.26683E-03 -0.16245E-02 2049 0.160E-01 0.130E-01
DAV: 3 -0.242891261519E+04 0.73678E-03 -0.17871E-03 2049 0.723E-02 0.895E-02
DAV: 4 -0.242891196893E+04 0.64626E-03 -0.88934E-04 2391 0.656E-02 0.651E-02
DAV: 5 -0.242891131883E+04 0.65010E-03 -0.81430E-04 2148 0.640E-02 0.634E-02
DAV: 6 -0.242891108279E+04 0.23604E-03 -0.79241E-04 2031 0.383E-02 0.711E-02
DAV: 7 -0.242891138658E+04 -0.30379E-03 -0.10974E-04 2094 0.221E-02 0.790E-02
DAV: 8 -0.242891247730E+04 -0.10907E-02 -0.79003E-04 2562 0.102E-01 0.113E-01
DAV: 9 -0.242891456807E+04 -0.20908E-02 -0.27943E-03 2337 0.162E-01 0.175E-01
DAV: 10 -0.242891283107E+04 0.17370E-02 -0.22670E-03 2121 0.128E-01 0.112E-01
DAV: 11 -0.242891166120E+04 0.11699E-02 -0.19201E-03 2580 0.105E-01 0.865E-02
DAV: 12 -0.242890952313E+04 0.21381E-02 -0.19409E-03 2535 0.152E-01 0.151E-01
DAV: 13 -0.242890739140E+04 0.21317E-02 -0.34604E-03 2166 0.101E-01 0.237E-01
DAV: 14 -0.242890703422E+04 0.35719E-03 -0.11303E-03 1977 0.362E-02 0.253E-01
DAV: 15 -0.242890649530E+04 0.53892E-03 -0.41743E-05 1932 0.129E-02 0.267E-01
DAV: 16 -0.242890532890E+04 0.11664E-02 -0.97841E-05 2148 0.272E-02 0.305E-01
DAV: 17 -0.242890664939E+04 -0.13205E-02 -0.11444E-04 2094 0.344E-02 0.253E-01
DAV: 18 -0.242890862338E+04 -0.19740E-02 -0.52291E-04 2688 0.710E-02 0.169E-01
DAV: 19 -0.242890939061E+04 -0.76723E-03 -0.77059E-04 2049 0.396E-02 0.144E-01
DAV: 20 -0.242890937700E+04 0.13613E-04 -0.16756E-04 1914 0.135E-02 0.146E-01
DAV: 21 -0.242890932665E+04 0.50350E-04 -0.23571E-06 1347 0.377E-03 0.148E-01
DAV: 22 -0.242890979423E+04 -0.46758E-03 -0.22380E-05 1851 0.270E-02 0.127E-01
DAV: 23 -0.242891069822E+04 -0.90399E-03 -0.37691E-04 2652 0.656E-02 0.932E-02
DAV: 24 -0.242891104544E+04 -0.34722E-03 -0.64035E-04 2013 0.314E-02 0.987E-02
DAV: 25 -0.242891114380E+04 -0.98355E-04 -0.72929E-05 1995 0.112E-02 0.100E-01
DAV: 26 -0.242891125836E+04 -0.11456E-03 -0.52420E-06 1383 0.924E-03 0.970E-02
DAV: 27 -0.242891158010E+04 -0.32174E-03 -0.34048E-05 1995 0.268E-02 0.825E-02
DAV: 28 -0.242891185509E+04 -0.27499E-03 -0.11313E-04 2148 0.257E-02 0.747E-02
DAV: 29 -0.242891200979E+04 -0.15470E-03 -0.11900E-04 1986 0.176E-02 0.752E-02
DAV: 30 -0.242891206551E+04 -0.55718E-04 -0.36973E-05 1788 0.808E-03 0.769E-02
DAV: 31 -0.242891208495E+04 -0.19441E-04 -0.23209E-06 1050 0.267E-03 0.764E-02
DAV: 32 -0.242891216496E+04 -0.80017E-04 -0.24675E-06 1419 0.835E-03 0.742E-02
DAV: 33 -0.242891254555E+04 -0.38058E-03 -0.74617E-05 2247 0.380E-02 0.722E-02
DAV: 34 -0.242891304922E+04 -0.50367E-03 -0.29702E-04 2274 0.482E-02 0.800E-02
DAV: 35 -0.242891337607E+04 -0.32685E-03 -0.41160E-04 2013 0.307E-02 0.905E-02
DAV: 36 -0.242891353909E+04 -0.16302E-03 -0.95657E-05 1995 0.157E-02 0.954E-02
DAV: 37 -0.242891357872E+04 -0.39637E-04 -0.19375E-05 1536 0.538E-03 0.971E-02
DAV: 38 -0.242891360550E+04 -0.26778E-04 -0.16288E-06 1041 0.249E-03 0.978E-02
DAV: 39 -0.242891351465E+04 0.90856E-04 -0.13059E-06 1230 0.625E-03 0.970E-02
DAV: 40 -0.242891359727E+04 -0.82620E-04 0.38522E-08 1230 0.570E-03 0.980E-02
DAV: 41 -0.242891359771E+04 -0.44008E-06 -0.57087E-07 960 0.620E-04
94 F= -.24289136E+04 E0= -.24289233E+04 d E =-.188122E-02
curvature: 0.34 expect dE= 0.557E-02 dE for cont linesearch 0.188E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4268 next Energy= -2428.914793 (dE=-0.308E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891386864E+04 -0.27137E-03 -0.21494E-01 1704 0.564E-01 0.162E-01
DAV: 2 -0.242891345659E+04 0.41205E-03 -0.61383E-03 2130 0.109E-01 0.992E-02
DAV: 3 -0.242891301305E+04 0.44354E-03 -0.23160E-03 2040 0.605E-02 0.825E-02
DAV: 4 -0.242891257086E+04 0.44219E-03 -0.77531E-04 2247 0.472E-02 0.554E-02
DAV: 5 -0.242891185751E+04 0.71335E-03 -0.25384E-04 2400 0.615E-02 0.586E-02
DAV: 6 -0.242891206630E+04 -0.20879E-03 -0.41247E-04 1950 0.231E-02 0.572E-02
DAV: 7 -0.242891206848E+04 -0.21863E-05 -0.15985E-05 1554 0.394E-03
95 F= -.24289121E+04 E0= -.24289256E+04 d E =-.352000E-03
curvature: -0.61 expect dE=-0.271E-02 dE for cont linesearch -0.149E-05
trial: gam= 0.74869 g(F)= 0.445E-02 g(S)= 0.000E+00 ort =-0.345E-03 (trialstep = 0.137E+00)
search vector abs. value= 0.311E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891266121E+04 -0.59491E-03 -0.44329E-02 1704 0.256E-01 0.739E-02
DAV: 2 -0.242891227392E+04 0.38729E-03 -0.91737E-04 2085 0.510E-02 0.639E-02
DAV: 3 -0.242891198466E+04 0.28926E-03 -0.27349E-04 2103 0.290E-02 0.676E-02
DAV: 4 -0.242891282188E+04 -0.83723E-03 -0.28779E-04 2391 0.681E-02 0.644E-02
DAV: 5 -0.242891395834E+04 -0.11365E-02 -0.21300E-03 2436 0.121E-01 0.770E-02
DAV: 6 -0.242891464257E+04 -0.68423E-03 -0.23375E-03 2058 0.594E-02 0.106E-01
DAV: 7 -0.242891428467E+04 0.35791E-03 -0.32042E-04 2094 0.312E-02 0.106E-01
DAV: 8 -0.242891403813E+04 0.24653E-03 -0.10707E-04 2112 0.229E-02 0.991E-02
DAV: 9 -0.242891128065E+04 0.27575E-02 -0.14342E-03 2940 0.214E-01 0.154E-01
DAV: 10 -0.242890788344E+04 0.33972E-02 -0.57056E-03 2256 0.150E-01 0.282E-01
DAV: 11 -0.242890820983E+04 -0.32639E-03 -0.31708E-03 1905 0.536E-02 0.260E-01
DAV: 12 -0.242890773923E+04 0.47060E-03 -0.44779E-05 1941 0.164E-02 0.281E-01
DAV: 13 -0.242890755321E+04 0.18603E-03 -0.34885E-05 1815 0.662E-03 0.285E-01
DAV: 14 -0.242890739596E+04 0.15724E-03 -0.94241E-06 1302 0.466E-03 0.288E-01
DAV: 15 -0.242890723356E+04 0.16241E-03 -0.69107E-06 1302 0.403E-03 0.293E-01
DAV: 16 -0.242890720290E+04 0.30651E-04 -0.41287E-06 1032 0.239E-03 0.294E-01
DAV: 17 -0.242890444818E+04 0.27547E-02 -0.77796E-04 2706 0.711E-02 0.385E-01
DAV: 18 -0.242890475262E+04 -0.30444E-03 -0.27972E-04 1923 0.171E-02 0.370E-01
DAV: 19 -0.242890448422E+04 0.26840E-03 -0.87662E-05 2238 0.154E-02 0.384E-01
DAV: 20 -0.242890429266E+04 0.19156E-03 -0.21884E-05 1491 0.597E-03 0.387E-01
DAV: 21 -0.242890438976E+04 -0.97106E-04 -0.94832E-06 1122 0.381E-03 0.388E-01
DAV: 22 -0.242890449270E+04 -0.10294E-03 -0.32067E-06 978 0.351E-03 0.384E-01
DAV: 23 -0.242890434795E+04 0.14475E-03 -0.42876E-06 1023 0.553E-03 0.391E-01
DAV: 24 -0.242890473195E+04 -0.38400E-03 -0.30710E-04 2265 0.312E-02 0.367E-01
DAV: 25 -0.242890517213E+04 -0.44018E-03 -0.47426E-04 1986 0.314E-02 0.360E-01
DAV: 26 -0.242890546855E+04 -0.29642E-03 -0.21359E-04 2049 0.189E-02 0.367E-01
DAV: 27 -0.242890559134E+04 -0.12279E-03 -0.69396E-05 1932 0.108E-02 0.376E-01
DAV: 28 -0.242890471420E+04 0.87714E-03 -0.51840E-04 2103 0.335E-02 0.375E-01
DAV: 29 -0.242890462212E+04 0.92084E-04 -0.79517E-05 1968 0.101E-02 0.376E-01
DAV: 30 -0.242890542649E+04 -0.80437E-03 -0.57119E-05 1797 0.197E-02 0.356E-01
DAV: 31 -0.242890618144E+04 -0.75495E-03 -0.16637E-03 2040 0.587E-02 0.405E-01
DAV: 32 -0.242890603593E+04 0.14550E-03 -0.28169E-04 1905 0.182E-02 0.411E-01
DAV: 33 -0.242890600914E+04 0.26797E-04 -0.62263E-06 1410 0.352E-03 0.415E-01
DAV: 34 -0.242890655839E+04 -0.54925E-03 -0.50186E-05 1932 0.142E-02 0.420E-01
DAV: 35 -0.242890793711E+04 -0.13787E-02 -0.47066E-04 2121 0.374E-02 0.450E-01
DAV: 36 -0.242890899348E+04 -0.10564E-02 -0.32137E-04 2211 0.300E-02 0.467E-01
DAV: 37 -0.242890948796E+04 -0.49448E-03 -0.98919E-05 2040 0.153E-02 0.474E-01
DAV: 38 -0.242890994267E+04 -0.45471E-03 -0.17347E-05 1473 0.144E-02 0.463E-01
DAV: 39 -0.242891045678E+04 -0.51411E-03 -0.71601E-05 2022 0.186E-02 0.451E-01
DAV: 40 -0.242891090902E+04 -0.45224E-03 -0.30348E-05 1824 0.222E-02 0.424E-01
DAV: 41 -0.242891142212E+04 -0.51310E-03 -0.18680E-04 2292 0.357E-02 0.375E-01
DAV: 42 -0.242891190446E+04 -0.48234E-03 -0.29988E-04 2058 0.289E-02 0.359E-01
DAV: 43 -0.242891197576E+04 -0.71298E-04 -0.10365E-04 1986 0.111E-02 0.366E-01
DAV: 44 -0.242891190061E+04 0.75150E-04 -0.86073E-06 1347 0.549E-03 0.353E-01
DAV: 45 -0.242891194196E+04 -0.41352E-04 -0.62450E-05 2004 0.170E-02 0.322E-01
DAV: 46 -0.242891202081E+04 -0.78845E-04 -0.20666E-04 2031 0.264E-02 0.267E-01
DAV: 47 -0.242891337433E+04 -0.13535E-02 -0.37149E-04 2580 0.100E-01 0.278E-01
DAV: 48 -0.242891357697E+04 -0.20264E-03 -0.98220E-04 2058 0.381E-02 0.256E-01
DAV: 49 -0.242891369143E+04 -0.11446E-03 -0.16520E-04 2193 0.174E-02 0.265E-01
DAV: 50 -0.242891370639E+04 -0.14960E-04 -0.93862E-06 1491 0.601E-03 0.260E-01
DAV: 51 -0.242891372263E+04 -0.16245E-04 -0.58835E-06 1158 0.307E-03 0.261E-01
DAV: 52 -0.242891408580E+04 -0.36317E-03 -0.39541E-03 2022 0.871E-02 0.211E-01
DAV: 53 -0.242891417944E+04 -0.93643E-04 -0.79362E-04 1932 0.309E-02 0.253E-01
DAV: 54 -0.242891416997E+04 0.94709E-05 -0.17790E-05 1599 0.663E-03
96 F= -.24289142E+04 E0= -.24289258E+04 d E =-.210149E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002101 1 .order -0.000523 -0.000574 -0.000472
step: 0.5482(harm= 0.7685) dis= 0.00284 next Energy= -2428.913677 (dE=-0.161E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891448585E+04 -0.30641E-03 -0.40106E-01 1704 0.768E-01 0.293E-01
DAV: 2 -0.242891401014E+04 0.47571E-03 -0.10986E-02 2022 0.130E-01 0.154E-01
DAV: 3 -0.242891340097E+04 0.60917E-03 -0.17695E-03 2085 0.681E-02 0.910E-02
DAV: 4 -0.242891273222E+04 0.66876E-03 -0.10071E-03 2364 0.637E-02 0.934E-02
DAV: 5 -0.242891248324E+04 0.24898E-03 -0.64036E-04 2049 0.317E-02 0.935E-02
DAV: 6 -0.242891279284E+04 -0.30960E-03 -0.80837E-05 2085 0.173E-02 0.911E-02
DAV: 7 -0.242891369226E+04 -0.89943E-03 -0.61758E-04 2544 0.738E-02 0.956E-02
DAV: 8 -0.242891466694E+04 -0.97468E-03 -0.16701E-03 2355 0.111E-01 0.107E-01
DAV: 9 -0.242891532648E+04 -0.65954E-03 -0.20964E-03 2040 0.592E-02 0.111E-01
DAV: 10 -0.242891538316E+04 -0.56672E-04 -0.20004E-04 1968 0.140E-02 0.108E-01
DAV: 11 -0.242891576242E+04 -0.37926E-03 -0.45225E-05 1995 0.243E-02 0.120E-01
DAV: 12 -0.242891314897E+04 0.26135E-02 -0.16365E-03 2463 0.191E-01 0.123E-01
DAV: 13 -0.242891230306E+04 0.84591E-03 -0.31128E-03 2049 0.782E-02 0.147E-01
DAV: 14 -0.242891088275E+04 0.14203E-02 -0.62410E-04 2364 0.771E-02 0.217E-01
DAV: 15 -0.242891217458E+04 -0.12918E-02 -0.10951E-03 2067 0.619E-02 0.125E-01
DAV: 16 -0.242891222889E+04 -0.54310E-04 -0.13668E-04 2004 0.112E-02 0.124E-01
DAV: 17 -0.242891323714E+04 -0.10082E-02 -0.16940E-04 2517 0.751E-02 0.766E-02
DAV: 18 -0.242891378354E+04 -0.54640E-03 -0.69843E-04 2265 0.538E-02 0.733E-02
DAV: 19 -0.242891398178E+04 -0.19824E-03 -0.41094E-04 2058 0.250E-02 0.832E-02
DAV: 20 -0.242891398626E+04 -0.44760E-05 -0.26717E-05 1455 0.496E-03
97 F= -.24289140E+04 E0= -.24289262E+04 d E =-.191777E-02
curvature: -2.51 expect dE=-0.119E-01 dE for cont linesearch -0.119E-03
ZBRENT: increasing intervall
opt : 1.3705 next Energy= -2428.913153 (dE=-0.108E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891059638E+04 0.33854E-02 -0.16042E+00 1704 0.154E+00 0.313E-01
DAV: 2 -0.242891303028E+04 -0.24339E-02 -0.35201E-02 1995 0.215E-01 0.180E-01
DAV: 3 -0.242891225194E+04 0.77834E-03 -0.19973E-03 2094 0.684E-02 0.126E-01
DAV: 4 -0.242891106752E+04 0.11844E-02 -0.13214E-03 2292 0.686E-02 0.147E-01
DAV: 5 -0.242891064697E+04 0.42055E-03 -0.95061E-04 2040 0.357E-02 0.145E-01
DAV: 6 -0.242891112483E+04 -0.47785E-03 -0.19316E-04 2103 0.233E-02 0.136E-01
DAV: 7 -0.242891277845E+04 -0.16536E-02 -0.10717E-03 2652 0.112E-01 0.144E-01
DAV: 8 -0.242891354237E+04 -0.76391E-03 -0.26702E-03 2220 0.933E-02 0.138E-01
DAV: 9 -0.242891397683E+04 -0.43446E-03 -0.12668E-03 2067 0.473E-02 0.122E-01
DAV: 10 -0.242891408805E+04 -0.11121E-03 -0.92232E-05 1995 0.124E-02 0.122E-01
DAV: 11 -0.242891388451E+04 0.20353E-03 -0.25224E-05 1878 0.169E-02 0.117E-01
DAV: 12 -0.242891344670E+04 0.43782E-03 -0.11292E-04 2265 0.391E-02 0.113E-01
DAV: 13 -0.242891313544E+04 0.31126E-03 -0.25674E-04 2211 0.341E-02 0.109E-01
DAV: 14 -0.242891222447E+04 0.91097E-03 -0.16564E-04 2490 0.764E-02 0.125E-01
DAV: 15 -0.242891355728E+04 -0.13328E-02 -0.33876E-04 2472 0.118E-01 0.100E-01
DAV: 16 -0.242891382807E+04 -0.27079E-03 -0.13750E-03 2040 0.452E-02 0.939E-02
DAV: 17 -0.242891453087E+04 -0.70280E-03 -0.16915E-04 2661 0.620E-02 0.996E-02
DAV: 18 -0.242891754361E+04 -0.30127E-02 -0.20701E-03 2760 0.186E-01 0.163E-01
DAV: 19 -0.242891873973E+04 -0.11961E-02 -0.46162E-03 2022 0.661E-02 0.226E-01
DAV: 20 -0.242891887308E+04 -0.13335E-03 -0.24100E-04 2013 0.162E-02 0.234E-01
DAV: 21 -0.242891905236E+04 -0.17928E-03 -0.18039E-05 1599 0.759E-03 0.241E-01
DAV: 22 -0.242891819824E+04 0.85412E-03 -0.74491E-05 2094 0.326E-02 0.239E-01
DAV: 23 -0.242891425431E+04 0.39439E-02 -0.22704E-03 2508 0.201E-01 0.223E-01
DAV: 24 -0.242891405231E+04 0.20199E-03 -0.42801E-03 1977 0.638E-02 0.172E-01
DAV: 25 -0.242891408524E+04 -0.32928E-04 -0.33128E-04 2013 0.179E-02 0.153E-01
DAV: 26 -0.242891415708E+04 -0.71837E-04 -0.99976E-07 1293 0.601E-03 0.153E-01
DAV: 27 -0.242891421949E+04 -0.62411E-04 -0.46877E-05 1824 0.745E-03 0.172E-01
DAV: 28 -0.242891424431E+04 -0.24818E-04 -0.26629E-06 1095 0.361E-03 0.168E-01
DAV: 29 -0.242891421482E+04 0.29495E-04 -0.57755E-07 1005 0.269E-03 0.169E-01
DAV: 30 -0.242891430967E+04 -0.94852E-04 -0.23767E-06 1149 0.709E-03 0.172E-01
DAV: 31 -0.242891439778E+04 -0.88116E-04 -0.32401E-04 2067 0.240E-02 0.228E-01
DAV: 32 -0.242891389634E+04 0.50144E-03 -0.88427E-05 2301 0.431E-02 0.231E-01
DAV: 33 -0.242891400927E+04 -0.11293E-03 -0.12044E-04 1896 0.129E-02 0.217E-01
DAV: 34 -0.242891395176E+04 0.57508E-04 -0.78243E-06 1275 0.547E-03 0.219E-01
DAV: 35 -0.242891387340E+04 0.78358E-04 -0.72007E-06 1374 0.661E-03 0.218E-01
DAV: 36 -0.242891384429E+04 0.29117E-04 -0.98821E-06 1140 0.433E-03 0.215E-01
DAV: 37 -0.242891389333E+04 -0.49042E-04 -0.20902E-06 1212 0.577E-03 0.211E-01
DAV: 38 -0.242891378759E+04 0.10573E-03 -0.80645E-07 1410 0.111E-02 0.215E-01
DAV: 39 -0.242891400915E+04 -0.22156E-03 0.56437E-07 1446 0.153E-02 0.221E-01
DAV: 40 -0.242891385069E+04 0.15846E-03 -0.79870E-06 1545 0.166E-02 0.230E-01
DAV: 41 -0.242891415594E+04 -0.30525E-03 -0.24266E-06 1644 0.303E-02 0.222E-01
DAV: 42 -0.242891406481E+04 0.91132E-04 -0.14043E-05 1563 0.910E-03 0.228E-01
DAV: 43 -0.242891393762E+04 0.12719E-03 -0.25898E-06 1401 0.115E-02 0.229E-01
DAV: 44 -0.242891350909E+04 0.42854E-03 -0.90553E-05 2283 0.363E-02 0.232E-01
DAV: 45 -0.242891373226E+04 -0.22317E-03 -0.55488E-05 1968 0.191E-02 0.220E-01
DAV: 46 -0.242891378004E+04 -0.47785E-04 -0.11166E-05 1536 0.533E-03 0.219E-01
DAV: 47 -0.242891366911E+04 0.11093E-03 -0.29444E-06 1428 0.999E-03 0.223E-01
DAV: 48 -0.242891472796E+04 -0.10589E-02 -0.32519E-04 2589 0.104E-01 0.201E-01
DAV: 49 -0.242891482600E+04 -0.98034E-04 -0.68166E-04 1905 0.185E-02 0.222E-01
DAV: 50 -0.242891510862E+04 -0.28262E-03 -0.25801E-05 1779 0.238E-02 0.219E-01
DAV: 51 -0.242891546238E+04 -0.35377E-03 -0.11094E-04 2256 0.277E-02 0.218E-01
DAV: 52 -0.242889878124E+04 0.16681E-01 -0.12245E-02 2715 0.545E-01 0.623E-01
DAV: 53 -0.242889897509E+04 -0.19385E-03 -0.19906E-02 1959 0.103E-01 0.533E-01
DAV: 54 -0.242889884299E+04 0.13210E-03 -0.39390E-04 2076 0.187E-02 0.524E-01
DAV: 55 -0.242889874612E+04 0.96867E-04 -0.11267E-05 1455 0.293E-03 0.524E-01
DAV: 56 -0.242889872802E+04 0.18101E-04 -0.16191E-06 1167 0.125E-03 0.524E-01
DAV: 57 -0.242889855198E+04 0.17604E-03 -0.76658E-06 1257 0.368E-03 0.527E-01
DAV: 58 -0.242890027648E+04 -0.17245E-02 -0.47141E-04 1914 0.291E-02 0.520E-01
DAV: 59 -0.242890069649E+04 -0.42001E-03 -0.12759E-04 1932 0.110E-02 0.524E-01
DAV: 60 -0.242889929493E+04 0.14016E-02 -0.28347E-04 2022 0.236E-02 0.542E-01
DAV: 61 -0.242889948095E+04 -0.18602E-03 -0.35446E-05 1689 0.568E-03 0.534E-01
DAV: 62 -0.242891149256E+04 -0.12012E-01 -0.47310E-02 2427 0.445E-01 0.852E-02
DAV: 63 -0.242891374778E+04 -0.22552E-02 -0.12614E-02 1950 0.833E-02 0.812E-02
DAV: 64 -0.242891455398E+04 -0.80620E-03 -0.34091E-04 2454 0.660E-02 0.842E-02
DAV: 65 -0.242891400746E+04 0.54652E-03 -0.38183E-04 2211 0.496E-02 0.107E-01
DAV: 66 -0.242891310323E+04 0.90423E-03 -0.51071E-04 2247 0.838E-02 0.136E-01
DAV: 67 -0.242891390909E+04 -0.80587E-03 -0.29443E-04 2166 0.748E-02 0.930E-02
DAV: 68 -0.242891429262E+04 -0.38353E-03 -0.22485E-04 2166 0.340E-02 0.903E-02
DAV: 69 -0.242891410438E+04 0.18824E-03 -0.48681E-05 1986 0.177E-02 0.923E-02
DAV: 70 -0.242891394587E+04 0.15851E-03 -0.23098E-05 1743 0.148E-02 0.893E-02
DAV: 71 -0.242891379944E+04 0.14643E-03 -0.41843E-05 1887 0.151E-02 0.867E-02
DAV: 72 -0.242891399989E+04 -0.20045E-03 -0.41214E-05 2022 0.182E-02 0.811E-02
DAV: 73 -0.242891401468E+04 -0.14786E-04 -0.14796E-05 1455 0.321E-03 0.825E-02
DAV: 74 -0.242891401189E+04 0.27877E-05 -0.12424E-06 996 0.116E-03
98 F= -.24289140E+04 E0= -.24289246E+04 d E =-.194341E-02
curvature: 17.62 expect dE= 0.415E+00 dE for cont linesearch 0.599E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7715 next Energy= -2428.914122 (dE=-0.205E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891364172E+04 0.37296E-03 -0.85113E-01 1704 0.112E+00 0.241E-01
DAV: 2 -0.242891462047E+04 -0.97874E-03 -0.20066E-02 2013 0.166E-01 0.143E-01
DAV: 3 -0.242891415476E+04 0.46571E-03 -0.30609E-03 2067 0.618E-02 0.111E-01
DAV: 4 -0.242891371458E+04 0.44018E-03 -0.13297E-03 2238 0.474E-02 0.758E-02
DAV: 5 -0.242891284699E+04 0.86759E-03 -0.43626E-04 2337 0.632E-02 0.812E-02
DAV: 6 -0.242891339232E+04 -0.54534E-03 -0.32636E-04 2085 0.397E-02 0.660E-02
DAV: 7 -0.242891369903E+04 -0.30671E-03 -0.37439E-04 2355 0.362E-02 0.610E-02
DAV: 8 -0.242891465072E+04 -0.95169E-03 -0.79849E-04 2706 0.977E-02 0.774E-02
DAV: 9 -0.242891638387E+04 -0.17332E-02 -0.25464E-03 2445 0.136E-01 0.142E-01
DAV: 10 -0.242891539295E+04 0.99092E-03 -0.21945E-03 2085 0.849E-02 0.165E-01
DAV: 11 -0.242891540964E+04 -0.16691E-04 -0.33130E-04 2013 0.145E-02 0.151E-01
DAV: 12 -0.242891550394E+04 -0.94296E-04 -0.67547E-06 1302 0.682E-03 0.154E-01
DAV: 13 -0.242891580053E+04 -0.29659E-03 -0.13842E-04 1896 0.185E-02 0.183E-01
DAV: 14 -0.242891587027E+04 -0.69735E-04 -0.74997E-05 1860 0.924E-03 0.203E-01
DAV: 15 -0.242891605272E+04 -0.18245E-03 -0.12617E-05 1572 0.107E-02 0.212E-01
DAV: 16 -0.242891699021E+04 -0.93749E-03 -0.49180E-04 2292 0.476E-02 0.276E-01
DAV: 17 -0.242891760088E+04 -0.61068E-03 -0.59392E-04 2013 0.340E-02 0.329E-01
DAV: 18 -0.242891772368E+04 -0.12280E-03 -0.81120E-05 1968 0.116E-02 0.341E-01
DAV: 19 -0.242891788481E+04 -0.16113E-03 -0.16339E-05 1545 0.798E-03 0.349E-01
DAV: 20 -0.242891811521E+04 -0.23040E-03 -0.52268E-05 1905 0.119E-02 0.367E-01
DAV: 21 -0.242891767157E+04 0.44364E-03 -0.20322E-05 1716 0.223E-02 0.367E-01
DAV: 22 -0.242891700391E+04 0.66766E-03 -0.21317E-04 2292 0.327E-02 0.343E-01
DAV: 23 -0.242891689316E+04 0.11075E-03 -0.18689E-04 1959 0.139E-02 0.325E-01
DAV: 24 -0.242891700661E+04 -0.11345E-03 -0.47567E-06 1257 0.541E-03 0.328E-01
DAV: 25 -0.242891701553E+04 -0.89153E-05 -0.44698E-06 951 0.206E-03
99 F= -.24289170E+04 E0= -.24289264E+04 d E =-.494704E-02
curvature: -0.40 expect dE=-0.426E-02 dE for cont linesearch -0.249E-05
trial: gam= 2.22456 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.441E-03 (trialstep = 0.505E-01)
search vector abs. value= 0.163E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891737008E+04 -0.36346E-03 -0.31260E-02 1704 0.214E-01 0.333E-01
DAV: 2 -0.242891527010E+04 0.21000E-02 -0.72676E-03 2436 0.134E-01 0.189E-01
DAV: 3 -0.242891493246E+04 0.33765E-03 -0.92856E-03 2022 0.936E-02 0.165E-01
DAV: 4 -0.242891425642E+04 0.67603E-03 -0.34911E-03 2238 0.591E-02 0.675E-02
DAV: 5 -0.242891367902E+04 0.57741E-03 -0.53758E-04 2031 0.479E-02 0.672E-02
DAV: 6 -0.242891378134E+04 -0.10232E-03 -0.32608E-04 1914 0.181E-02 0.662E-02
DAV: 7 -0.242891402943E+04 -0.24810E-03 -0.49400E-05 1941 0.251E-02 0.591E-02
DAV: 8 -0.242891474398E+04 -0.71455E-03 -0.31235E-03 2004 0.721E-02 0.161E-01
DAV: 9 -0.242891533879E+04 -0.59481E-03 -0.29376E-04 2031 0.541E-02 0.175E-01
DAV: 10 -0.242891720018E+04 -0.18614E-02 -0.17477E-03 2589 0.122E-01 0.278E-01
DAV: 11 -0.242891787278E+04 -0.67260E-03 -0.26237E-03 1995 0.516E-02 0.352E-01
DAV: 12 -0.242891739317E+04 0.47961E-03 -0.80888E-05 2103 0.276E-02 0.353E-01
DAV: 13 -0.242891626942E+04 0.11238E-02 -0.43805E-04 2310 0.608E-02 0.310E-01
DAV: 14 -0.242891460125E+04 0.16682E-02 -0.14399E-03 2499 0.115E-01 0.248E-01
DAV: 15 -0.242891411945E+04 0.48180E-03 -0.21759E-03 2058 0.712E-02 0.210E-01
DAV: 16 -0.242891415241E+04 -0.32952E-04 -0.42768E-04 1914 0.200E-02 0.190E-01
DAV: 17 -0.242891415423E+04 -0.18241E-05 -0.52467E-06 1311 0.232E-03
100 F= -.24289142E+04 E0= -.24289280E+04 d E =0.286130E-02
trial-energy change: 0.002861 1 .order -0.000408 -0.000490 -0.000327
step: 0.1519(harm= 0.1519) dis= 0.00181 next Energy= -2428.917752 (dE=-0.737E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891445773E+04 -0.30532E-03 -0.12622E-01 1704 0.431E-01 0.210E-01
DAV: 2 -0.242891311304E+04 0.13447E-02 -0.51397E-03 2346 0.114E-01 0.167E-01
DAV: 3 -0.242891178623E+04 0.13268E-02 -0.30783E-03 2058 0.770E-02 0.183E-01
DAV: 4 -0.242891197866E+04 -0.19243E-03 -0.53157E-04 1932 0.245E-02 0.171E-01
DAV: 5 -0.242891365966E+04 -0.16810E-02 -0.10092E-03 2904 0.938E-02 0.137E-01
DAV: 6 -0.242891521070E+04 -0.15510E-02 -0.33096E-03 2472 0.117E-01 0.164E-01
DAV: 7 -0.242891611728E+04 -0.90659E-03 -0.20328E-03 2049 0.726E-02 0.219E-01
DAV: 8 -0.242891648293E+04 -0.36565E-03 -0.34529E-04 2022 0.326E-02 0.234E-01
DAV: 9 -0.242891712120E+04 -0.63826E-03 -0.13228E-04 2355 0.471E-02 0.250E-01
DAV: 10 -0.242891795491E+04 -0.83371E-03 -0.45016E-04 2274 0.541E-02 0.272E-01
DAV: 11 -0.242891548622E+04 0.24687E-02 -0.10838E-03 2571 0.154E-01 0.220E-01
DAV: 12 -0.242891177798E+04 0.37082E-02 -0.56680E-03 2571 0.208E-01 0.234E-01
DAV: 13 -0.242891244100E+04 -0.66302E-03 -0.47204E-03 1905 0.602E-02 0.173E-01
DAV: 14 -0.242891196984E+04 0.47116E-03 -0.97063E-05 2112 0.183E-02 0.201E-01
DAV: 15 -0.242891221802E+04 -0.24818E-03 -0.22443E-05 1716 0.100E-02 0.185E-01
DAV: 16 -0.242891218983E+04 0.28192E-04 -0.18399E-05 1365 0.574E-03 0.183E-01
DAV: 17 -0.242891240402E+04 -0.21420E-03 -0.87332E-06 1491 0.104E-02 0.177E-01
DAV: 18 -0.242891252601E+04 -0.12199E-03 -0.68114E-05 1833 0.988E-03 0.181E-01
DAV: 19 -0.242891292137E+04 -0.39536E-03 -0.14009E-05 1680 0.187E-02 0.168E-01
DAV: 20 -0.242891432923E+04 -0.14079E-02 -0.10432E-03 2769 0.852E-02 0.166E-01
DAV: 21 -0.242891563654E+04 -0.13073E-02 -0.28617E-03 2049 0.805E-02 0.249E-01
DAV: 22 -0.242891614311E+04 -0.50657E-03 -0.73088E-04 2031 0.352E-02 0.290E-01
DAV: 23 -0.242891560699E+04 0.53612E-03 -0.60502E-05 2238 0.244E-02 0.272E-01
DAV: 24 -0.242891570002E+04 -0.93029E-04 -0.46386E-05 1851 0.806E-03 0.265E-01
DAV: 25 -0.242891588971E+04 -0.18969E-03 -0.57232E-06 1473 0.137E-02 0.263E-01
DAV: 26 -0.242891643343E+04 -0.54371E-03 -0.31649E-04 2418 0.608E-02 0.227E-01
DAV: 27 -0.242891682991E+04 -0.39649E-03 -0.48323E-04 2013 0.308E-02 0.241E-01
DAV: 28 -0.242891675295E+04 0.76961E-04 -0.10425E-04 1923 0.111E-02 0.251E-01
DAV: 29 -0.242891674474E+04 0.82106E-05 -0.27108E-06 1041 0.166E-03
101 F= -.24289167E+04 E0= -.24289274E+04 d E =0.270785E-03
curvature: -1.28 expect dE=-0.815E-02 dE for cont linesearch -0.233E-03
ZBRENT: increasing intervall
opt : 0.3548 next Energy= -2428.917642 (dE=-0.627E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891653686E+04 0.21610E-03 -0.50487E-01 1704 0.861E-01 0.302E-01
DAV: 2 -0.242891538526E+04 0.11516E-02 -0.15022E-02 2067 0.177E-01 0.176E-01
DAV: 3 -0.242891444498E+04 0.94028E-03 -0.73101E-03 2013 0.110E-01 0.158E-01
DAV: 4 -0.242891343824E+04 0.10067E-02 -0.24417E-03 2238 0.566E-02 0.130E-01
DAV: 5 -0.242891343277E+04 0.54725E-05 -0.47377E-04 1923 0.197E-02 0.130E-01
DAV: 6 -0.242891459589E+04 -0.11631E-02 -0.83717E-04 2706 0.694E-02 0.108E-01
DAV: 7 -0.242891639101E+04 -0.17951E-02 -0.54926E-03 2382 0.126E-01 0.198E-01
DAV: 8 -0.242891733719E+04 -0.94618E-03 -0.27222E-03 2022 0.611E-02 0.293E-01
DAV: 9 -0.242891942593E+04 -0.20887E-02 -0.21963E-03 2112 0.658E-02 0.441E-01
DAV: 10 -0.242892221322E+04 -0.27873E-02 -0.29773E-03 2049 0.753E-02 0.619E-01
DAV: 11 -0.242891894642E+04 0.32668E-02 -0.19455E-03 2373 0.802E-02 0.471E-01
DAV: 12 -0.242891821722E+04 0.72920E-03 -0.15579E-03 2031 0.425E-02 0.390E-01
DAV: 13 -0.242891663661E+04 0.15806E-02 -0.10362E-03 2283 0.585E-02 0.270E-01
DAV: 14 -0.242891342045E+04 0.32162E-02 -0.15223E-02 2265 0.208E-01 0.297E-01
DAV: 15 -0.242891581905E+04 -0.23986E-02 -0.10041E-02 2526 0.163E-01 0.177E-01
DAV: 16 -0.242891832351E+04 -0.25045E-02 -0.87277E-03 2058 0.105E-01 0.432E-01
DAV: 17 -0.242891773626E+04 0.58725E-03 -0.56606E-04 2067 0.402E-02 0.438E-01
DAV: 18 -0.242891781065E+04 -0.74386E-04 -0.86538E-05 1968 0.126E-02 0.456E-01
DAV: 19 -0.242891792894E+04 -0.11829E-03 -0.13354E-05 1356 0.401E-03 0.463E-01
DAV: 20 -0.242891800249E+04 -0.73558E-04 -0.10866E-06 1320 0.666E-03 0.459E-01
DAV: 21 -0.242891803590E+04 -0.33408E-04 -0.51554E-06 1239 0.394E-03 0.468E-01
DAV: 22 -0.242891822004E+04 -0.18413E-03 -0.31999E-05 1770 0.654E-03 0.491E-01
DAV: 23 -0.242891971163E+04 -0.14916E-02 -0.26650E-04 2652 0.754E-02 0.534E-01
DAV: 24 -0.242892085541E+04 -0.11438E-02 -0.10084E-03 2094 0.545E-02 0.574E-01
DAV: 25 -0.242892018555E+04 0.66986E-03 -0.29281E-04 2031 0.277E-02 0.568E-01
DAV: 26 -0.242891982407E+04 0.36148E-03 -0.12041E-04 1851 0.102E-02 0.533E-01
DAV: 27 -0.242891813783E+04 0.16862E-02 -0.65395E-04 2598 0.523E-02 0.435E-01
DAV: 28 -0.242891511857E+04 0.30193E-02 -0.52775E-03 2382 0.134E-01 0.216E-01
DAV: 29 -0.242891452655E+04 0.59202E-03 -0.25545E-03 2031 0.708E-02 0.188E-01
DAV: 30 -0.242891341355E+04 0.11130E-02 -0.81803E-04 2796 0.605E-02 0.189E-01
DAV: 31 -0.242891397029E+04 -0.55674E-03 -0.33364E-04 2094 0.307E-02 0.167E-01
DAV: 32 -0.242891486201E+04 -0.89172E-03 -0.37015E-04 2625 0.542E-02 0.150E-01
DAV: 33 -0.242891503739E+04 -0.17538E-03 -0.37777E-04 1959 0.195E-02 0.153E-01
DAV: 34 -0.242891573711E+04 -0.69972E-03 -0.61876E-05 2238 0.503E-02 0.129E-01
DAV: 35 -0.242891676143E+04 -0.10243E-02 -0.64095E-04 2508 0.805E-02 0.131E-01
DAV: 36 -0.242891756515E+04 -0.80372E-03 -0.89415E-04 2085 0.610E-02 0.136E-01
DAV: 37 -0.242891823896E+04 -0.67381E-03 -0.51328E-04 2346 0.471E-02 0.152E-01
DAV: 38 -0.242891853800E+04 -0.29904E-03 -0.21784E-04 2031 0.225E-02 0.163E-01
DAV: 39 -0.242891854476E+04 -0.67542E-05 -0.26066E-05 1446 0.563E-03
102 F= -.24289185E+04 E0= -.24289280E+04 d E =-.152923E-02
curvature: -4.92 expect dE=-0.381E-01 dE for cont linesearch -0.698E-04
trial: gam= 0.31899 g(F)= 0.775E-02 g(S)= 0.000E+00 ort = 0.152E-02 (trialstep = 0.111E+00)
search vector abs. value= 0.253E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891935890E+04 -0.82090E-03 -0.29058E-02 1734 0.206E-01 0.174E-01
DAV: 2 -0.242891782491E+04 0.15340E-02 -0.47753E-03 2697 0.109E-01 0.125E-01
DAV: 3 -0.242891719948E+04 0.62543E-03 -0.44115E-03 2049 0.683E-02 0.976E-02
DAV: 4 -0.242891621976E+04 0.97972E-03 -0.62914E-04 2184 0.677E-02 0.778E-02
DAV: 5 -0.242891574622E+04 0.47354E-03 -0.95135E-04 2049 0.450E-02 0.817E-02
DAV: 6 -0.242891519052E+04 0.55570E-03 -0.25620E-04 2499 0.408E-02 0.101E-01
DAV: 7 -0.242891669546E+04 -0.15049E-02 -0.17560E-03 2985 0.122E-01 0.906E-02
DAV: 8 -0.242891692421E+04 -0.22875E-03 -0.63493E-03 2040 0.880E-02 0.318E-01
DAV: 9 -0.242891690073E+04 0.23479E-04 -0.44295E-04 2031 0.218E-02 0.313E-01
DAV: 10 -0.242891677717E+04 0.12356E-03 -0.28384E-05 1806 0.169E-02 0.335E-01
DAV: 11 -0.242891782106E+04 -0.10439E-02 -0.12135E-03 2265 0.129E-01 0.207E-01
DAV: 12 -0.242892024519E+04 -0.24241E-02 -0.31246E-03 2319 0.143E-01 0.234E-01
DAV: 13 -0.242892082241E+04 -0.57722E-03 -0.30572E-03 1932 0.523E-02 0.324E-01
DAV: 14 -0.242892064158E+04 0.18083E-03 -0.61385E-05 2013 0.994E-03 0.309E-01
DAV: 15 -0.242891978231E+04 0.85927E-03 -0.10658E-04 2175 0.438E-02 0.305E-01
DAV: 16 -0.242891778229E+04 0.20000E-02 -0.83562E-04 2256 0.109E-01 0.243E-01
DAV: 17 -0.242891866517E+04 -0.88288E-03 -0.57336E-04 1986 0.494E-02 0.249E-01
DAV: 18 -0.242891987666E+04 -0.12115E-02 -0.32384E-04 2535 0.635E-02 0.331E-01
DAV: 19 -0.242892056064E+04 -0.68398E-03 -0.53634E-04 2076 0.361E-02 0.384E-01
DAV: 20 -0.242892038693E+04 0.17371E-03 -0.18839E-04 1995 0.169E-02 0.374E-01
DAV: 21 -0.242891944994E+04 0.93699E-03 -0.18547E-04 2310 0.431E-02 0.288E-01
DAV: 22 -0.242891765815E+04 0.17918E-02 -0.10677E-03 2355 0.111E-01 0.245E-01
DAV: 23 -0.242891781116E+04 -0.15301E-03 -0.18096E-03 1950 0.410E-02 0.273E-01
DAV: 24 -0.242891798692E+04 -0.17576E-03 -0.38314E-05 1986 0.169E-02 0.267E-01
DAV: 25 -0.242891775972E+04 0.22719E-03 -0.47141E-05 1968 0.170E-02 0.258E-01
DAV: 26 -0.242891689670E+04 0.86303E-03 -0.48990E-04 2256 0.708E-02 0.280E-01
DAV: 27 -0.242891691566E+04 -0.18967E-04 -0.35830E-04 1923 0.157E-02 0.277E-01
DAV: 28 -0.242891702151E+04 -0.10585E-03 -0.78158E-06 1446 0.739E-03 0.271E-01
DAV: 29 -0.242891743172E+04 -0.41021E-03 -0.10535E-04 2112 0.212E-02 0.283E-01
DAV: 30 -0.242891760855E+04 -0.17683E-03 -0.97182E-05 2022 0.318E-02 0.328E-01
DAV: 31 -0.242891791338E+04 -0.30484E-03 -0.10458E-04 2103 0.252E-02 0.379E-01
DAV: 32 -0.242891772293E+04 0.19045E-03 -0.53402E-05 1986 0.155E-02 0.363E-01
DAV: 33 -0.242891772920E+04 -0.62667E-05 -0.70123E-06 1257 0.258E-03
103 F= -.24289177E+04 E0= -.24289291E+04 d E =0.815554E-03
trial-energy change: 0.000816 1 .order -0.000794 -0.000917 -0.000670
step: 0.4144(harm= 0.4144) dis= 0.00209 next Energy= -2428.920251 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891835993E+04 -0.63699E-03 -0.21514E-01 1704 0.561E-01 0.406E-01
DAV: 2 -0.242891683755E+04 0.15224E-02 -0.14153E-02 2409 0.154E-01 0.232E-01
DAV: 3 -0.242891576985E+04 0.10677E-02 -0.13281E-02 2184 0.112E-01 0.233E-01
DAV: 4 -0.242891326800E+04 0.25018E-02 -0.56539E-03 2274 0.922E-02 0.191E-01
DAV: 5 -0.242891582147E+04 -0.25535E-02 -0.12735E-03 2292 0.925E-02 0.150E-01
DAV: 6 -0.242891639119E+04 -0.56972E-03 -0.12765E-03 2031 0.466E-02 0.126E-01
DAV: 7 -0.242891809237E+04 -0.17012E-02 -0.12312E-03 2985 0.127E-01 0.952E-02
DAV: 8 -0.242892023444E+04 -0.21421E-02 -0.38348E-03 2328 0.129E-01 0.160E-01
DAV: 9 -0.242891921734E+04 0.10171E-02 -0.21393E-03 2049 0.722E-02 0.172E-01
DAV: 10 -0.242891869744E+04 0.51990E-03 -0.50279E-04 2229 0.353E-02 0.150E-01
DAV: 11 -0.242891816350E+04 0.53394E-03 -0.28092E-04 2418 0.405E-02 0.132E-01
DAV: 12 -0.242891633717E+04 0.18263E-02 -0.62180E-04 2958 0.116E-01 0.143E-01
DAV: 13 -0.242891373174E+04 0.26054E-02 -0.29661E-03 2427 0.130E-01 0.208E-01
DAV: 14 -0.242891485543E+04 -0.11237E-02 -0.19894E-03 1977 0.538E-02 0.173E-01
DAV: 15 -0.242891499660E+04 -0.14117E-03 -0.11958E-04 2049 0.114E-02 0.168E-01
DAV: 16 -0.242891500187E+04 -0.52679E-05 -0.58330E-06 1140 0.260E-03
104 F= -.24289150E+04 E0= -.24289327E+04 d E =0.354289E-02
curvature: -0.64 expect dE=-0.748E-02 dE for cont linesearch -0.651E-05
trial: gam= 1.54042 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.509E-03 (trialstep = 0.620E-01)
search vector abs. value= 0.702E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891557576E+04 -0.57916E-03 -0.22012E-02 1716 0.178E-01 0.169E-01
DAV: 2 -0.242891284706E+04 0.27287E-02 -0.43614E-03 2553 0.947E-02 0.224E-01
DAV: 3 -0.242891398041E+04 -0.11334E-02 -0.97355E-04 2013 0.357E-02 0.215E-01
DAV: 4 -0.242891593047E+04 -0.19501E-02 -0.45823E-03 2796 0.100E-01 0.120E-01
DAV: 5 -0.242891771084E+04 -0.17804E-02 -0.38593E-03 2256 0.111E-01 0.146E-01
DAV: 6 -0.242891825357E+04 -0.54274E-03 -0.17001E-03 2031 0.472E-02 0.171E-01
DAV: 7 -0.242891837392E+04 -0.12035E-03 -0.11441E-04 2040 0.158E-02 0.155E-01
DAV: 8 -0.242891790045E+04 0.47347E-03 -0.78295E-05 2148 0.320E-02 0.173E-01
DAV: 9 -0.242891852564E+04 -0.62519E-03 -0.71346E-06 1977 0.410E-02 0.161E-01
DAV: 10 -0.242892017940E+04 -0.16538E-02 -0.80559E-04 2652 0.107E-01 0.179E-01
DAV: 11 -0.242892103651E+04 -0.85711E-03 -0.15437E-03 2058 0.511E-02 0.214E-01
DAV: 12 -0.242892073714E+04 0.29938E-03 -0.36695E-04 2031 0.237E-02 0.229E-01
DAV: 13 -0.242892139104E+04 -0.65391E-03 -0.38820E-05 1977 0.297E-02 0.249E-01
DAV: 14 -0.242891794413E+04 0.34469E-02 -0.16565E-03 3039 0.174E-01 0.181E-01
DAV: 15 -0.242891757175E+04 0.37238E-03 -0.37790E-03 2004 0.662E-02 0.130E-01
DAV: 16 -0.242891627017E+04 0.13016E-02 -0.26475E-04 2643 0.772E-02 0.169E-01
DAV: 17 -0.242891453972E+04 0.17304E-02 -0.81302E-04 2238 0.782E-02 0.234E-01
DAV: 18 -0.242891499727E+04 -0.45755E-03 -0.77023E-04 1932 0.300E-02 0.201E-01
DAV: 19 -0.242891489082E+04 0.10645E-03 -0.22410E-05 1608 0.648E-03 0.206E-01
DAV: 20 -0.242891455936E+04 0.33146E-03 -0.74096E-06 1437 0.128E-02 0.219E-01
DAV: 21 -0.242891527512E+04 -0.71575E-03 -0.28002E-05 1716 0.276E-02 0.188E-01
DAV: 22 -0.242891715699E+04 -0.18819E-02 -0.12001E-03 2877 0.102E-01 0.178E-01
DAV: 23 -0.242891709317E+04 0.63823E-04 -0.10258E-03 1923 0.305E-02 0.218E-01
DAV: 24 -0.242891701636E+04 0.76810E-04 -0.30791E-05 1779 0.715E-03 0.216E-01
DAV: 25 -0.242891712253E+04 -0.10617E-03 -0.21090E-06 1275 0.573E-03 0.214E-01
DAV: 26 -0.242891716136E+04 -0.38834E-04 -0.37214E-06 1059 0.256E-03 0.215E-01
DAV: 27 -0.242891716835E+04 -0.69853E-05 -0.10134E-06 978 0.116E-03
105 F= -.24289172E+04 E0= -.24289315E+04 d E =-.216648E-02
trial-energy change: -0.002166 1 .order -0.000551 -0.000679 -0.000423
step: 0.1640(harm= 0.1640) dis= 0.00140 next Energy= -2428.915901 (dE=-0.899E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891749804E+04 -0.33667E-03 -0.59737E-02 1704 0.293E-01 0.225E-01
DAV: 2 -0.242891564126E+04 0.18568E-02 -0.79841E-03 2544 0.125E-01 0.180E-01
DAV: 3 -0.242891422486E+04 0.14164E-02 -0.46716E-03 2022 0.784E-02 0.188E-01
DAV: 4 -0.242891412019E+04 0.10467E-03 -0.56633E-04 1914 0.253E-02 0.185E-01
DAV: 5 -0.242891429733E+04 -0.17714E-03 -0.56200E-05 1815 0.139E-02 0.177E-01
DAV: 6 -0.242891581475E+04 -0.15174E-02 -0.48903E-03 1950 0.874E-02 0.365E-01
DAV: 7 -0.242891703243E+04 -0.12177E-02 -0.72746E-03 2076 0.108E-01 0.270E-01
DAV: 8 -0.242892146108E+04 -0.44287E-02 -0.12177E-02 2040 0.119E-01 0.757E-01
DAV: 9 -0.242892000825E+04 0.14528E-02 -0.30072E-03 2058 0.843E-02 0.509E-01
DAV: 10 -0.242892038415E+04 -0.37590E-03 -0.69021E-04 2013 0.423E-02 0.521E-01
DAV: 11 -0.242892173328E+04 -0.13491E-02 -0.31486E-04 2778 0.882E-02 0.551E-01
DAV: 12 -0.242892372140E+04 -0.19881E-02 -0.11881E-03 2157 0.782E-02 0.643E-01
DAV: 13 -0.242891930139E+04 0.44200E-02 -0.36796E-03 2229 0.164E-01 0.359E-01
DAV: 14 -0.242891905312E+04 0.24826E-03 -0.16452E-03 1995 0.358E-02 0.327E-01
DAV: 15 -0.242891595286E+04 0.31003E-02 -0.13053E-03 2733 0.175E-01 0.260E-01
DAV: 16 -0.242891100695E+04 0.49459E-02 -0.50824E-03 2346 0.158E-01 0.374E-01
DAV: 17 -0.242891308869E+04 -0.20817E-02 -0.27147E-03 1950 0.644E-02 0.310E-01
DAV: 18 -0.242891265828E+04 0.43041E-03 -0.39245E-04 1896 0.204E-02 0.289E-01
DAV: 19 -0.242891277070E+04 -0.11242E-03 -0.19357E-05 1662 0.506E-03 0.287E-01
DAV: 20 -0.242891347881E+04 -0.70811E-03 -0.37606E-05 1788 0.199E-02 0.261E-01
DAV: 21 -0.242891336101E+04 0.11780E-03 -0.19648E-05 1617 0.636E-03 0.266E-01
DAV: 22 -0.242891349457E+04 -0.13355E-03 -0.91931E-06 1257 0.899E-03 0.262E-01
DAV: 23 -0.242891345859E+04 0.35975E-04 -0.25413E-05 1581 0.537E-03 0.264E-01
DAV: 24 -0.242891325138E+04 0.20721E-03 -0.35177E-06 1329 0.713E-03 0.273E-01
DAV: 25 -0.242891323694E+04 0.14439E-04 -0.64773E-06 969 0.244E-03 0.274E-01
DAV: 26 -0.242891277342E+04 0.46352E-03 -0.25094E-05 1698 0.108E-02 0.284E-01
DAV: 27 -0.242891271135E+04 0.62064E-04 -0.22046E-05 1500 0.594E-03 0.287E-01
DAV: 28 -0.242891273305E+04 -0.21699E-04 -0.10050E-05 1095 0.510E-03 0.284E-01
DAV: 29 -0.242891296438E+04 -0.23133E-03 -0.11567E-04 1869 0.154E-02 0.274E-01
DAV: 30 -0.242891293416E+04 0.30223E-04 -0.16295E-05 1104 0.487E-03 0.276E-01
DAV: 31 -0.242891293238E+04 0.17744E-05 -0.10217E-06 897 0.128E-03
106 F= -.24289129E+04 E0= -.24289369E+04 d E =0.206949E-02
curvature: -0.52 expect dE=-0.842E-02 dE for cont linesearch -0.422E-03
ZBRENT: increasing intervall
opt : 0.3681 next Energy= -2428.914607 (dE= 0.395E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891328048E+04 -0.34632E-03 -0.23902E-01 1704 0.587E-01 0.285E-01
DAV: 2 -0.242890828651E+04 0.49940E-02 -0.20932E-02 2382 0.170E-01 0.382E-01
DAV: 3 -0.242890750612E+04 0.78039E-03 -0.39232E-03 1959 0.602E-02 0.367E-01
DAV: 4 -0.242890716094E+04 0.34518E-03 -0.68320E-05 2049 0.102E-02 0.371E-01
DAV: 5 -0.242891363327E+04 -0.64723E-02 -0.53612E-03 2715 0.182E-01 0.236E-01
DAV: 6 -0.242891644202E+04 -0.28087E-02 -0.51025E-03 2418 0.150E-01 0.238E-01
DAV: 7 -0.242891971719E+04 -0.32752E-02 -0.19387E-03 2310 0.172E-01 0.276E-01
DAV: 8 -0.242892227063E+04 -0.25534E-02 -0.47512E-03 2040 0.144E-01 0.302E-01
DAV: 9 -0.242892267783E+04 -0.40720E-03 -0.26814E-03 1941 0.524E-02 0.274E-01
DAV: 10 -0.242892220160E+04 0.47624E-03 -0.76826E-05 2319 0.468E-02 0.275E-01
DAV: 11 -0.242892138405E+04 0.81755E-03 -0.13976E-03 2598 0.111E-01 0.301E-01
DAV: 12 -0.242892045677E+04 0.92727E-03 -0.14541E-03 2049 0.527E-02 0.306E-01
DAV: 13 -0.242892033642E+04 0.12035E-03 -0.25305E-04 2004 0.184E-02 0.307E-01
DAV: 14 -0.242891949222E+04 0.84420E-03 -0.14835E-04 2445 0.405E-02 0.280E-01
DAV: 15 -0.242891484220E+04 0.46500E-02 -0.38671E-03 2679 0.370E-01 0.169E-01
DAV: 16 -0.242891854792E+04 -0.37057E-02 -0.21102E-02 2031 0.192E-01 0.303E-01
DAV: 17 -0.242891902163E+04 -0.47371E-03 -0.40218E-03 1923 0.679E-02 0.338E-01
DAV: 18 -0.242891922541E+04 -0.20378E-03 -0.23608E-04 2085 0.226E-02 0.354E-01
DAV: 19 -0.242891840667E+04 0.81873E-03 -0.17959E-04 2535 0.377E-02 0.325E-01
DAV: 20 -0.242891784089E+04 0.56578E-03 -0.56898E-04 2022 0.350E-02 0.287E-01
DAV: 21 -0.242891804095E+04 -0.20005E-03 -0.98946E-05 2058 0.159E-02 0.280E-01
DAV: 22 -0.242891799270E+04 0.48244E-04 -0.65058E-06 1059 0.418E-03 0.280E-01
DAV: 23 -0.242891855681E+04 -0.56410E-03 -0.28716E-04 2589 0.376E-02 0.326E-01
DAV: 24 -0.242891866921E+04 -0.11241E-03 -0.39871E-04 2067 0.413E-02 0.379E-01
DAV: 25 -0.242891969054E+04 -0.10213E-02 -0.13204E-03 2004 0.449E-02 0.482E-01
DAV: 26 -0.242891993586E+04 -0.24532E-03 -0.22317E-04 2103 0.280E-02 0.524E-01
DAV: 27 -0.242892146865E+04 -0.15328E-02 -0.92634E-04 2031 0.342E-02 0.649E-01
DAV: 28 -0.242892187520E+04 -0.40656E-03 -0.18279E-04 2067 0.158E-02 0.681E-01
DAV: 29 -0.242892234218E+04 -0.46698E-03 -0.23535E-05 1689 0.141E-02 0.684E-01
DAV: 30 -0.242891974774E+04 0.25944E-02 -0.22540E-03 2049 0.657E-02 0.455E-01
DAV: 31 -0.242891871642E+04 0.10313E-02 -0.16773E-03 2067 0.696E-02 0.309E-01
DAV: 32 -0.242891900739E+04 -0.29096E-03 -0.53400E-04 2310 0.824E-02 0.295E-01
DAV: 33 -0.242892051379E+04 -0.15064E-02 -0.23289E-03 2013 0.733E-02 0.404E-01
DAV: 34 -0.242892067245E+04 -0.15866E-03 -0.38164E-04 2058 0.296E-02 0.409E-01
DAV: 35 -0.242892081233E+04 -0.13988E-03 -0.65104E-05 1995 0.152E-02 0.411E-01
DAV: 36 -0.242892098151E+04 -0.16918E-03 -0.14697E-05 1617 0.207E-02 0.403E-01
DAV: 37 -0.242892005172E+04 0.92979E-03 -0.12361E-04 2319 0.655E-02 0.402E-01
DAV: 38 -0.242891841988E+04 0.16318E-02 -0.13430E-03 2472 0.802E-02 0.320E-01
DAV: 39 -0.242891601474E+04 0.24051E-02 -0.33219E-03 2742 0.160E-01 0.214E-01
DAV: 40 -0.242891474391E+04 0.12708E-02 -0.31966E-03 2085 0.110E-01 0.248E-01
DAV: 41 -0.242891192777E+04 0.28161E-02 -0.17496E-03 2355 0.103E-01 0.328E-01
DAV: 42 -0.242891184474E+04 0.83035E-04 -0.14356E-03 1923 0.401E-02 0.312E-01
DAV: 43 -0.242891224087E+04 -0.39614E-03 -0.13395E-05 1509 0.122E-02 0.293E-01
DAV: 44 -0.242891341443E+04 -0.11736E-02 -0.10548E-04 2193 0.379E-02 0.241E-01
DAV: 45 -0.242891350066E+04 -0.86237E-04 -0.10382E-04 2004 0.147E-02 0.240E-01
DAV: 46 -0.242891308941E+04 0.41126E-03 -0.30290E-05 1779 0.162E-02 0.254E-01
DAV: 47 -0.242891430281E+04 -0.12134E-02 -0.94147E-04 2076 0.448E-02 0.189E-01
DAV: 48 -0.242891539804E+04 -0.10952E-02 -0.42680E-04 2472 0.631E-02 0.133E-01
DAV: 49 -0.242891566751E+04 -0.26947E-03 -0.71470E-04 1968 0.290E-02 0.125E-01
DAV: 50 -0.242891600931E+04 -0.34181E-03 -0.24835E-05 1905 0.237E-02 0.113E-01
DAV: 51 -0.242891623667E+04 -0.22735E-03 -0.95655E-05 2031 0.179E-02 0.115E-01
DAV: 52 -0.242891671429E+04 -0.47762E-03 -0.10801E-04 2454 0.452E-02 0.111E-01
DAV: 53 -0.242891707108E+04 -0.35679E-03 -0.26506E-04 2130 0.399E-02 0.114E-01
DAV: 54 -0.242891724563E+04 -0.17456E-03 -0.27721E-04 2040 0.236E-02 0.107E-01
DAV: 55 -0.242891731266E+04 -0.67028E-04 -0.22422E-05 1572 0.875E-03 0.104E-01
DAV: 56 -0.242891739493E+04 -0.82272E-04 -0.53306E-06 1446 0.101E-02 0.101E-01
DAV: 57 -0.242891866915E+04 -0.12742E-02 -0.52350E-04 2571 0.123E-01 0.111E-01
DAV: 58 -0.242891898792E+04 -0.31876E-03 -0.12558E-03 1959 0.300E-02 0.118E-01
DAV: 59 -0.242891941354E+04 -0.42563E-03 -0.37183E-05 1914 0.286E-02 0.126E-01
DAV: 60 -0.242891954958E+04 -0.13604E-03 -0.11729E-04 2013 0.123E-02 0.131E-01
DAV: 61 -0.242891961161E+04 -0.62032E-04 -0.10024E-05 1419 0.519E-03 0.131E-01
DAV: 62 -0.242892001229E+04 -0.40068E-03 -0.22395E-05 1716 0.220E-02 0.137E-01
DAV: 63 -0.242892001968E+04 -0.73871E-05 -0.33989E-05 1761 0.447E-03
107 F= -.24289200E+04 E0= -.24289290E+04 d E =-.501781E-02
curvature: -2.08 expect dE=-0.436E-01 dE for cont linesearch -0.324E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.2494 next Energy= -2428.913253 (dE= 0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892095681E+04 -0.94452E-03 -0.80914E-02 1716 0.341E-01 0.159E-01
DAV: 2 -0.242891968453E+04 0.12723E-02 -0.24472E-03 2229 0.931E-02 0.862E-02
DAV: 3 -0.242891862436E+04 0.10602E-02 -0.21214E-03 2328 0.943E-02 0.771E-02
DAV: 4 -0.242891817144E+04 0.45292E-03 -0.19864E-03 2067 0.643E-02 0.666E-02
DAV: 5 -0.242891759348E+04 0.57796E-03 -0.23954E-04 2211 0.504E-02 0.553E-02
DAV: 6 -0.242891627611E+04 0.13174E-02 -0.47096E-04 2625 0.897E-02 0.900E-02
DAV: 7 -0.242891835015E+04 -0.20740E-02 -0.89829E-04 2697 0.169E-01 0.567E-02
DAV: 8 -0.242891942740E+04 -0.10772E-02 -0.37274E-03 2058 0.875E-02 0.115E-01
DAV: 9 -0.242892007466E+04 -0.64726E-03 -0.97752E-04 2310 0.515E-02 0.130E-01
DAV: 10 -0.242892284811E+04 -0.27735E-02 -0.70658E-04 2715 0.137E-01 0.167E-01
DAV: 11 -0.242892105685E+04 0.17913E-02 -0.43745E-04 2283 0.810E-02 0.149E-01
DAV: 12 -0.242892019385E+04 0.86300E-03 -0.34675E-04 2283 0.514E-02 0.125E-01
DAV: 13 -0.242891857095E+04 0.16229E-02 -0.15727E-03 2886 0.125E-01 0.869E-02
DAV: 14 -0.242891707128E+04 0.14997E-02 -0.33221E-03 2463 0.153E-01 0.950E-02
DAV: 15 -0.242891582905E+04 0.12422E-02 -0.32054E-03 2175 0.106E-01 0.141E-01
DAV: 16 -0.242891708535E+04 -0.12563E-02 -0.13064E-03 2085 0.808E-02 0.134E-01
DAV: 17 -0.242891727482E+04 -0.18946E-03 -0.57212E-04 2031 0.215E-02 0.124E-01
DAV: 18 -0.242891740303E+04 -0.12821E-03 -0.12636E-05 1608 0.122E-02 0.121E-01
DAV: 19 -0.242891800457E+04 -0.60154E-03 -0.19952E-04 2607 0.604E-02 0.110E-01
DAV: 20 -0.242892096548E+04 -0.29609E-02 -0.32840E-03 2787 0.256E-01 0.127E-01
DAV: 21 -0.242892010452E+04 0.86096E-03 -0.33761E-03 2004 0.888E-02 0.106E-01
DAV: 22 -0.242891770305E+04 0.24015E-02 -0.27671E-03 2913 0.192E-01 0.968E-02
DAV: 23 -0.242891612410E+04 0.15789E-02 -0.49276E-03 2355 0.140E-01 0.140E-01
DAV: 24 -0.242891609355E+04 0.30550E-04 -0.23857E-03 1923 0.480E-02 0.171E-01
DAV: 25 -0.242891533935E+04 0.75420E-03 -0.13915E-04 2535 0.372E-02 0.199E-01
DAV: 26 -0.242891611619E+04 -0.77684E-03 -0.10571E-04 2337 0.399E-02 0.171E-01
DAV: 27 -0.242891695067E+04 -0.83448E-03 -0.34625E-04 2526 0.595E-02 0.149E-01
DAV: 28 -0.242891732615E+04 -0.37548E-03 -0.49196E-04 2040 0.347E-02 0.139E-01
DAV: 29 -0.242891761337E+04 -0.28722E-03 -0.23002E-04 2346 0.359E-02 0.122E-01
DAV: 30 -0.242891787820E+04 -0.26483E-03 -0.20535E-04 2022 0.327E-02 0.106E-01
DAV: 31 -0.242891803433E+04 -0.15613E-03 -0.23288E-04 2013 0.247E-02 0.884E-02
DAV: 32 -0.242891844675E+04 -0.41242E-03 -0.13166E-04 2427 0.453E-02 0.791E-02
DAV: 33 -0.242891879475E+04 -0.34800E-03 -0.57765E-04 2040 0.388E-02 0.841E-02
DAV: 34 -0.242891885969E+04 -0.64940E-04 -0.20398E-04 1878 0.152E-02 0.876E-02
DAV: 35 -0.242891884257E+04 0.17113E-04 -0.29746E-06 1059 0.252E-03 0.881E-02
DAV: 36 -0.242891884093E+04 0.16469E-05 -0.76792E-07 978 0.933E-04
108 F= -.24289188E+04 E0= -.24289293E+04 d E =-.383906E-02
curvature: -0.21 expect dE=-0.214E-02 dE for cont linesearch -0.481E-04
ZBRENT: interpolating
opt : 0.2195 next Energy= -2428.918901 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891895866E+04 -0.11609E-03 -0.51226E-03 1734 0.859E-02 0.902E-02
DAV: 2 -0.242891825897E+04 0.69969E-03 -0.88683E-04 2841 0.609E-02 0.697E-02
DAV: 3 -0.242891783928E+04 0.41968E-03 -0.11296E-03 2139 0.470E-02 0.683E-02
DAV: 4 -0.242891717991E+04 0.65937E-03 -0.34494E-04 2400 0.558E-02 0.683E-02
DAV: 5 -0.242892028043E+04 -0.31005E-02 -0.23354E-03 2643 0.248E-01 0.103E-01
DAV: 6 -0.242891820286E+04 0.20776E-02 -0.96391E-04 2670 0.168E-01 0.712E-02
DAV: 7 -0.242891585222E+04 0.23506E-02 -0.24809E-03 2877 0.163E-01 0.132E-01
DAV: 8 -0.242891969595E+04 -0.38437E-02 -0.22987E-03 2994 0.304E-01 0.822E-02
DAV: 9 -0.242892313341E+04 -0.34375E-02 -0.89607E-03 2328 0.167E-01 0.177E-01
DAV: 10 -0.242892272517E+04 0.40824E-03 -0.31699E-03 1950 0.568E-02 0.196E-01
DAV: 11 -0.242892547409E+04 -0.27489E-02 -0.45688E-04 2616 0.980E-02 0.240E-01
DAV: 12 -0.242892353788E+04 0.19362E-02 -0.27535E-04 2490 0.648E-02 0.219E-01
DAV: 13 -0.242891800609E+04 0.55318E-02 -0.55682E-03 2985 0.278E-01 0.114E-01
DAV: 14 -0.242891865214E+04 -0.64605E-03 -0.58436E-03 1932 0.576E-02 0.902E-02
DAV: 15 -0.242891798394E+04 0.66821E-03 -0.30419E-04 2580 0.618E-02 0.940E-02
DAV: 16 -0.242891808031E+04 -0.96370E-04 -0.24648E-04 1986 0.140E-02 0.101E-01
DAV: 17 -0.242891788820E+04 0.19210E-03 -0.12834E-05 1626 0.191E-02 0.104E-01
DAV: 18 -0.242891750549E+04 0.38271E-03 -0.16511E-04 2328 0.375E-02 0.115E-01
DAV: 19 -0.242891733979E+04 0.16571E-03 -0.26875E-04 2049 0.224E-02 0.128E-01
DAV: 20 -0.242891727639E+04 0.63399E-04 -0.48592E-05 1797 0.913E-03 0.135E-01
DAV: 21 -0.242891736608E+04 -0.89697E-04 -0.13224E-06 1356 0.818E-03 0.133E-01
DAV: 22 -0.242891722643E+04 0.13965E-03 0.71011E-07 1383 0.124E-02 0.138E-01
DAV: 23 -0.242891738908E+04 -0.16265E-03 0.17777E-06 1428 0.146E-02 0.132E-01
DAV: 24 -0.242891740926E+04 -0.20172E-04 -0.10913E-05 1347 0.279E-03 0.131E-01
DAV: 25 -0.242891796349E+04 -0.55424E-03 -0.14600E-04 2571 0.574E-02 0.118E-01
DAV: 26 -0.242891998541E+04 -0.20219E-02 -0.25809E-03 2904 0.197E-01 0.113E-01
DAV: 27 -0.242892118476E+04 -0.11993E-02 -0.54390E-03 2004 0.771E-02 0.147E-01
DAV: 28 -0.242892197625E+04 -0.79149E-03 -0.38235E-04 2553 0.436E-02 0.166E-01
DAV: 29 -0.242892229500E+04 -0.31875E-03 -0.31431E-04 2067 0.231E-02 0.179E-01
DAV: 30 -0.242892291162E+04 -0.61662E-03 -0.36356E-05 1851 0.263E-02 0.191E-01
DAV: 31 -0.242892292188E+04 -0.10257E-04 -0.80119E-05 1887 0.743E-03 0.198E-01
DAV: 32 -0.242892309646E+04 -0.17458E-03 -0.23074E-06 1383 0.691E-03 0.201E-01
DAV: 33 -0.242892300293E+04 0.93533E-04 -0.15616E-06 1113 0.359E-03 0.200E-01
DAV: 34 -0.242892295991E+04 0.43017E-04 -0.51081E-07 1113 0.181E-03 0.199E-01
DAV: 35 -0.242892280314E+04 0.15677E-03 -0.15277E-06 1338 0.631E-03 0.197E-01
DAV: 36 -0.242892281945E+04 -0.16315E-04 -0.37581E-06 960 0.174E-03 0.196E-01
DAV: 37 -0.242892293248E+04 -0.11303E-03 -0.40613E-07 1194 0.444E-03 0.197E-01
DAV: 38 -0.242892124995E+04 0.16825E-02 -0.27187E-04 2607 0.716E-02 0.167E-01
DAV: 39 -0.242892069683E+04 0.55312E-03 -0.65940E-04 2022 0.369E-02 0.140E-01
DAV: 40 -0.242892054291E+04 0.15392E-03 -0.21607E-04 2040 0.179E-02 0.131E-01
DAV: 41 -0.242892067393E+04 -0.13102E-03 -0.71337E-06 1410 0.789E-03 0.133E-01
DAV: 42 -0.242892072469E+04 -0.50760E-04 -0.10952E-05 1356 0.421E-03 0.137E-01
DAV: 43 -0.242892070932E+04 0.15365E-04 -0.23125E-06 978 0.175E-03 0.137E-01
DAV: 44 -0.242892070965E+04 -0.33043E-06 -0.27303E-07 951 0.531E-04
109 F= -.24289207E+04 E0= -.24289299E+04 d E =-.570778E-02
curvature: -0.26 expect dE=-0.252E-02 dE for cont linesearch -0.566E-04
ZBRENT: bisectioning
opt : 0.1918 next Energy= -2428.920817 (dE=-0.581E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892083929E+04 -0.12997E-03 -0.44139E-03 1716 0.798E-02 0.138E-01
DAV: 2 -0.242891944315E+04 0.13961E-02 -0.20410E-03 2922 0.903E-02 0.918E-02
DAV: 3 -0.242891881123E+04 0.63192E-03 -0.30828E-03 2157 0.688E-02 0.894E-02
DAV: 4 -0.242891802322E+04 0.78801E-03 -0.94173E-04 2346 0.674E-02 0.608E-02
DAV: 5 -0.242891695996E+04 0.10633E-02 -0.50140E-04 2364 0.809E-02 0.732E-02
DAV: 6 -0.242892124249E+04 -0.42825E-02 -0.26659E-03 2634 0.313E-01 0.107E-01
DAV: 7 -0.242891783427E+04 0.34082E-02 -0.17259E-03 2832 0.257E-01 0.800E-02
DAV: 8 -0.242891384794E+04 0.39863E-02 -0.46590E-03 2643 0.198E-01 0.203E-01
DAV: 9 -0.242892186153E+04 -0.80136E-02 -0.82926E-03 2922 0.511E-01 0.126E-01
DAV: 10 -0.242892961549E+04 -0.77540E-02 -0.24176E-02 2085 0.232E-01 0.291E-01
DAV: 11 -0.242893099411E+04 -0.13786E-02 -0.78995E-03 1941 0.865E-02 0.347E-01
DAV: 12 -0.242892949097E+04 0.15031E-02 -0.74756E-05 2058 0.361E-02 0.330E-01
DAV: 13 -0.242892610936E+04 0.33816E-02 -0.82884E-04 2391 0.914E-02 0.277E-01
DAV: 14 -0.242892232735E+04 0.37820E-02 -0.30677E-03 2472 0.141E-01 0.188E-01
DAV: 15 -0.242892098743E+04 0.13399E-02 -0.41315E-03 2049 0.101E-01 0.123E-01
DAV: 16 -0.242892060114E+04 0.38630E-03 -0.77233E-04 2022 0.402E-02 0.119E-01
DAV: 17 -0.242891945541E+04 0.11457E-02 -0.58897E-04 2751 0.826E-02 0.108E-01
DAV: 18 -0.242891923777E+04 0.21764E-03 -0.11401E-03 2013 0.406E-02 0.120E-01
DAV: 19 -0.242891926391E+04 -0.26140E-04 -0.10715E-04 1860 0.102E-02 0.128E-01
DAV: 20 -0.242891882736E+04 0.43656E-03 -0.61852E-05 2220 0.389E-02 0.130E-01
DAV: 21 -0.242891809936E+04 0.72799E-03 -0.43701E-04 2517 0.685E-02 0.138E-01
DAV: 22 -0.242891682183E+04 0.12775E-02 -0.11127E-03 2481 0.104E-01 0.166E-01
DAV: 23 -0.242891769015E+04 -0.86832E-03 -0.92880E-04 2085 0.636E-02 0.174E-01
DAV: 24 -0.242891795542E+04 -0.26527E-03 -0.28824E-04 2220 0.257E-02 0.169E-01
DAV: 25 -0.242891871510E+04 -0.75968E-03 -0.33910E-04 2886 0.827E-02 0.155E-01
DAV: 26 -0.242891901889E+04 -0.30379E-03 -0.85623E-04 1986 0.326E-02 0.143E-01
DAV: 27 -0.242891919293E+04 -0.17404E-03 -0.66116E-05 2040 0.159E-02 0.141E-01
DAV: 28 -0.242891994914E+04 -0.75621E-03 -0.20748E-04 2661 0.640E-02 0.137E-01
DAV: 29 -0.242892020412E+04 -0.25498E-03 -0.49722E-04 1977 0.243E-02 0.133E-01
DAV: 30 -0.242892035555E+04 -0.15143E-03 -0.52298E-05 1914 0.126E-02 0.131E-01
DAV: 31 -0.242892038876E+04 -0.33212E-04 -0.16851E-05 1473 0.502E-03 0.129E-01
DAV: 32 -0.242892039457E+04 -0.58088E-05 -0.16967E-06 1023 0.143E-03
110 F= -.24289204E+04 E0= -.24289299E+04 d E =-.539270E-02
curvature: -0.49 expect dE=-0.408E-02 dE for cont linesearch -0.477E-04
ZBRENT: bisectioning
opt : 0.1779 next Energy= -2428.920426 (dE=-0.542E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892045959E+04 -0.70828E-04 -0.11045E-03 1770 0.399E-02 0.130E-01
DAV: 2 -0.242891939477E+04 0.10648E-02 -0.94114E-04 2472 0.580E-02 0.857E-02
DAV: 3 -0.242891858835E+04 0.80642E-03 -0.16533E-03 2229 0.645E-02 0.881E-02
DAV: 4 -0.242891756742E+04 0.10209E-02 -0.13081E-03 2301 0.809E-02 0.643E-02
DAV: 5 -0.242891852841E+04 -0.96099E-03 -0.63577E-04 2139 0.721E-02 0.672E-02
DAV: 6 -0.242891853213E+04 -0.37222E-05 -0.40776E-04 1959 0.172E-02 0.598E-02
DAV: 7 -0.242892052596E+04 -0.19938E-02 -0.12988E-03 3012 0.148E-01 0.112E-01
DAV: 8 -0.242892019180E+04 0.33416E-03 -0.12939E-03 1986 0.385E-02 0.135E-01
DAV: 9 -0.242892010919E+04 0.82616E-04 -0.14304E-04 2004 0.138E-02 0.117E-01
DAV: 10 -0.242891757280E+04 0.25364E-02 -0.13881E-03 2994 0.176E-01 0.102E-01
DAV: 11 -0.242891990254E+04 -0.23297E-02 -0.90274E-04 2553 0.153E-01 0.835E-02
DAV: 12 -0.242892000784E+04 -0.10530E-03 -0.14782E-03 1968 0.356E-02 0.136E-01
DAV: 13 -0.242891999977E+04 0.80696E-05 -0.62491E-05 2022 0.800E-03
111 F= -.24289200E+04 E0= -.24289298E+04 d E =-.499790E-02
curvature: -0.33 expect dE=-0.245E-02 dE for cont linesearch -0.122E-04
ZBRENT: bisectioning
opt : 0.1709 next Energy= -2428.920009 (dE=-0.501E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891994848E+04 0.59355E-04 -0.21369E-03 1932 0.500E-02 0.890E-02
DAV: 2 -0.242891910888E+04 0.83961E-03 -0.58085E-04 2427 0.545E-02 0.687E-02
DAV: 3 -0.242891843479E+04 0.67409E-03 -0.91552E-04 2202 0.551E-02 0.736E-02
DAV: 4 -0.242891665855E+04 0.17762E-02 -0.90923E-04 2526 0.122E-01 0.884E-02
DAV: 5 -0.242891890928E+04 -0.22507E-02 -0.81603E-04 2535 0.161E-01 0.617E-02
DAV: 6 -0.242891943468E+04 -0.52540E-03 -0.26344E-03 1968 0.523E-02 0.115E-01
DAV: 7 -0.242892640608E+04 -0.69714E-02 -0.35565E-03 2913 0.311E-01 0.223E-01
DAV: 8 -0.242892266724E+04 0.37388E-02 -0.21681E-03 2112 0.139E-01 0.196E-01
DAV: 9 -0.242892065280E+04 0.20144E-02 -0.15025E-03 2715 0.102E-01 0.137E-01
DAV: 10 -0.242891847047E+04 0.21823E-02 -0.29213E-03 2742 0.158E-01 0.848E-02
DAV: 11 -0.242891586330E+04 0.26072E-02 -0.39386E-03 2427 0.199E-01 0.136E-01
DAV: 12 -0.242891166459E+04 0.41987E-02 -0.73611E-03 2391 0.174E-01 0.296E-01
DAV: 13 -0.242891147407E+04 0.19052E-03 -0.32448E-03 1914 0.570E-02 0.310E-01
DAV: 14 -0.242891094590E+04 0.52818E-03 -0.50029E-05 1995 0.117E-02 0.321E-01
DAV: 15 -0.242891139732E+04 -0.45142E-03 -0.27373E-05 1635 0.110E-02 0.307E-01
DAV: 16 -0.242891149155E+04 -0.94230E-04 -0.84468E-06 1266 0.314E-03 0.305E-01
DAV: 17 -0.242891200789E+04 -0.51634E-03 -0.18127E-05 1545 0.133E-02 0.288E-01
DAV: 18 -0.242891164885E+04 0.35904E-03 -0.20325E-05 1545 0.833E-03 0.298E-01
DAV: 19 -0.242890640057E+04 0.52483E-02 -0.18619E-03 2481 0.962E-02 0.392E-01
DAV: 20 -0.242891042696E+04 -0.40264E-02 -0.19928E-03 2634 0.845E-02 0.309E-01
DAV: 21 -0.242891484717E+04 -0.44202E-02 -0.31969E-03 2931 0.138E-01 0.159E-01
DAV: 22 -0.242891629194E+04 -0.14448E-02 -0.27504E-03 2049 0.722E-02 0.127E-01
DAV: 23 -0.242891697831E+04 -0.68637E-03 -0.52637E-04 2229 0.433E-02 0.109E-01
DAV: 24 -0.242891707428E+04 -0.95970E-04 -0.18051E-04 1950 0.137E-02 0.110E-01
DAV: 25 -0.242891775767E+04 -0.68339E-03 -0.10181E-04 2382 0.506E-02 0.910E-02
DAV: 26 -0.242892081922E+04 -0.30615E-02 -0.27251E-03 2652 0.238E-01 0.117E-01
DAV: 27 -0.242892271543E+04 -0.18962E-02 -0.73447E-03 2049 0.960E-02 0.176E-01
DAV: 28 -0.242892173293E+04 0.98251E-03 -0.83996E-04 2085 0.500E-02 0.168E-01
DAV: 29 -0.242892124156E+04 0.49137E-03 -0.32739E-04 1950 0.294E-02 0.150E-01
DAV: 30 -0.242892130037E+04 -0.58815E-04 -0.10199E-04 1878 0.102E-02 0.145E-01
DAV: 31 -0.242892126914E+04 0.31230E-04 -0.13783E-06 1059 0.204E-03 0.145E-01
DAV: 32 -0.242892127302E+04 -0.38779E-05 -0.46114E-07 987 0.663E-04
112 F= -.24289213E+04 E0= -.24289304E+04 d E =-.627115E-02
curvature: -0.25 expect dE=-0.191E-02 dE for cont linesearch -0.142E-04
ZBRENT: bisectioning
opt : 0.1675 next Energy= -2428.921280 (dE=-0.628E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892126435E+04 0.47883E-05 -0.68780E-05 1581 0.100E-02 0.144E-01
DAV: 2 -0.242891976729E+04 0.14971E-02 -0.27059E-03 2823 0.910E-02 0.104E-01
DAV: 3 -0.242891913259E+04 0.63470E-03 -0.32083E-03 2076 0.608E-02 0.916E-02
DAV: 4 -0.242891801144E+04 0.11212E-02 -0.62561E-04 2391 0.844E-02 0.648E-02
DAV: 5 -0.242891386252E+04 0.41489E-02 -0.22048E-03 2607 0.200E-01 0.192E-01
DAV: 6 -0.242892017683E+04 -0.63143E-02 -0.50971E-03 2751 0.376E-01 0.960E-02
DAV: 7 -0.242892084378E+04 -0.66695E-03 -0.47658E-03 1941 0.427E-02 0.123E-01
DAV: 8 -0.242892435574E+04 -0.35120E-02 -0.12458E-03 2742 0.148E-01 0.186E-01
DAV: 9 -0.242892679905E+04 -0.24433E-02 -0.25785E-03 2031 0.843E-02 0.236E-01
DAV: 10 -0.242892691910E+04 -0.12005E-03 -0.11262E-03 1887 0.323E-02 0.257E-01
DAV: 11 -0.242892610677E+04 0.81233E-03 -0.22906E-05 1698 0.234E-02 0.246E-01
DAV: 12 -0.242892157379E+04 0.45330E-02 -0.16693E-03 2814 0.161E-01 0.178E-01
DAV: 13 -0.242891935775E+04 0.22160E-02 -0.38691E-03 2274 0.136E-01 0.128E-01
DAV: 14 -0.242891926775E+04 0.89999E-04 -0.27433E-03 1977 0.559E-02 0.939E-02
DAV: 15 -0.242891930117E+04 -0.33428E-04 -0.86877E-05 1968 0.895E-03 0.933E-02
DAV: 16 -0.242891903115E+04 0.27003E-03 -0.10286E-05 1581 0.191E-02 0.908E-02
DAV: 17 -0.242891814343E+04 0.88772E-03 -0.26705E-04 2454 0.671E-02 0.889E-02
DAV: 18 -0.242891711084E+04 0.10326E-02 -0.83203E-04 2355 0.807E-02 0.102E-01
DAV: 19 -0.242891820973E+04 -0.10989E-02 -0.55856E-04 2292 0.810E-02 0.803E-02
DAV: 20 -0.242891902452E+04 -0.81479E-03 -0.66445E-04 2481 0.664E-02 0.863E-02
DAV: 21 -0.242891915841E+04 -0.13389E-03 -0.39148E-04 1896 0.180E-02 0.912E-02
DAV: 22 -0.242892117546E+04 -0.20171E-02 -0.59021E-04 2769 0.127E-01 0.125E-01
DAV: 23 -0.242892219466E+04 -0.10192E-02 -0.16864E-03 2031 0.542E-02 0.157E-01
DAV: 24 -0.242892179509E+04 0.39958E-03 -0.36355E-04 2004 0.251E-02 0.157E-01
DAV: 25 -0.242892175037E+04 0.44715E-04 -0.21975E-05 1626 0.463E-03 0.155E-01
DAV: 26 -0.242892160843E+04 0.14194E-03 -0.23845E-06 1383 0.684E-03 0.153E-01
DAV: 27 -0.242892160560E+04 0.28360E-05 -0.62941E-06 996 0.230E-03
113 F= -.24289216E+04 E0= -.24289306E+04 d E =-.660373E-02
curvature: -0.13 expect dE=-0.965E-03 dE for cont linesearch -0.713E-05
ZBRENT: bisectioning
opt : 0.1657 next Energy= -2428.921609 (dE=-0.661E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892146223E+04 0.14620E-03 -0.16843E-05 1527 0.876E-03 0.149E-01
DAV: 2 -0.242891983719E+04 0.16250E-02 -0.31390E-03 2805 0.984E-02 0.107E-01
DAV: 3 -0.242891919982E+04 0.63737E-03 -0.36664E-03 2058 0.643E-02 0.925E-02
DAV: 4 -0.242891819414E+04 0.10057E-02 -0.65020E-04 2337 0.752E-02 0.631E-02
DAV: 5 -0.242891410954E+04 0.40846E-02 -0.19952E-03 2661 0.202E-01 0.184E-01
DAV: 6 -0.242892250842E+04 -0.83989E-02 -0.49228E-03 2796 0.483E-01 0.143E-01
DAV: 7 -0.242892145046E+04 0.10580E-02 -0.41849E-03 2022 0.960E-02 0.139E-01
DAV: 8 -0.242892155218E+04 -0.10172E-03 -0.77974E-04 1923 0.266E-02 0.132E-01
DAV: 9 -0.242892229467E+04 -0.74249E-03 -0.99220E-05 2058 0.317E-02 0.141E-01
DAV: 10 -0.242892378502E+04 -0.14904E-02 -0.19557E-03 2247 0.761E-02 0.206E-01
DAV: 11 -0.242892195277E+04 0.18323E-02 -0.72688E-04 2238 0.721E-02 0.181E-01
DAV: 12 -0.242892176328E+04 0.18949E-03 -0.71812E-04 1914 0.244E-02 0.150E-01
DAV: 13 -0.242892215136E+04 -0.38808E-03 -0.15915E-04 2184 0.206E-02 0.170E-01
DAV: 14 -0.242891746234E+04 0.46890E-02 -0.37276E-03 2949 0.264E-01 0.111E-01
DAV: 15 -0.242891582087E+04 0.16415E-02 -0.99962E-03 2058 0.159E-01 0.153E-01
DAV: 16 -0.242891670961E+04 -0.88874E-03 -0.30288E-03 1959 0.610E-02 0.137E-01
DAV: 17 -0.242891672585E+04 -0.16245E-04 -0.97543E-05 1995 0.926E-03 0.137E-01
DAV: 18 -0.242891673882E+04 -0.12975E-04 -0.33176E-06 1203 0.183E-03 0.138E-01
DAV: 19 -0.242891681161E+04 -0.72781E-04 -0.10050E-06 1293 0.415E-03 0.137E-01
DAV: 20 -0.242891556499E+04 0.12466E-02 -0.14899E-04 2445 0.613E-02 0.173E-01
DAV: 21 -0.242891671431E+04 -0.11493E-02 -0.11442E-04 2409 0.608E-02 0.135E-01
DAV: 22 -0.242891772951E+04 -0.10152E-02 -0.77062E-04 2778 0.874E-02 0.104E-01
DAV: 23 -0.242891938365E+04 -0.16541E-02 -0.18078E-03 2517 0.152E-01 0.102E-01
DAV: 24 -0.242892067644E+04 -0.12928E-02 -0.37179E-03 2058 0.853E-02 0.121E-01
DAV: 25 -0.242892156807E+04 -0.89163E-03 -0.88693E-04 2265 0.539E-02 0.143E-01
DAV: 26 -0.242892169621E+04 -0.12814E-03 -0.27716E-04 1950 0.183E-02 0.149E-01
DAV: 27 -0.242892193301E+04 -0.23679E-03 -0.75384E-06 1518 0.111E-02 0.152E-01
DAV: 28 -0.242892196619E+04 -0.33180E-04 -0.19545E-05 1482 0.420E-03 0.156E-01
DAV: 29 -0.242892196178E+04 0.44059E-05 -0.11109E-06 1023 0.118E-03
114 F= -.24289220E+04 E0= -.24289308E+04 d E =-.695991E-02
curvature: -0.06 expect dE=-0.468E-03 dE for cont linesearch -0.377E-05
ZBRENT: bisectioning
opt : 0.1649 next Energy= -2428.921964 (dE=-0.696E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892195776E+04 0.84223E-05 -0.43158E-06 987 0.256E-03 0.156E-01
DAV: 2 -0.242892009542E+04 0.18623E-02 -0.32527E-03 2868 0.103E-01 0.108E-01
DAV: 3 -0.242891937294E+04 0.72248E-03 -0.40597E-03 2058 0.693E-02 0.962E-02
DAV: 4 -0.242891834443E+04 0.10285E-02 -0.85741E-04 2247 0.776E-02 0.625E-02
DAV: 5 -0.242891497390E+04 0.33705E-02 -0.15656E-03 2643 0.187E-01 0.151E-01
DAV: 6 -0.242892483065E+04 -0.98568E-02 -0.29637E-03 2778 0.542E-01 0.176E-01
DAV: 7 -0.242892105818E+04 0.37725E-02 -0.33492E-03 2355 0.190E-01 0.122E-01
DAV: 8 -0.242892115875E+04 -0.10056E-03 -0.12300E-03 2004 0.308E-02 0.117E-01
DAV: 9 -0.242891978961E+04 0.13691E-02 -0.44600E-04 2715 0.814E-02 0.957E-02
DAV: 10 -0.242891604939E+04 0.37402E-02 -0.40798E-03 2733 0.254E-01 0.136E-01
DAV: 11 -0.242891700725E+04 -0.95786E-03 -0.57559E-03 1914 0.635E-02 0.140E-01
DAV: 12 -0.242891652987E+04 0.47738E-03 -0.14533E-04 2130 0.300E-02 0.146E-01
DAV: 13 -0.242891739436E+04 -0.86449E-03 -0.68968E-05 2328 0.548E-02 0.133E-01
DAV: 14 -0.242892014415E+04 -0.27498E-02 -0.37490E-03 2805 0.259E-01 0.123E-01
DAV: 15 -0.242892265983E+04 -0.25157E-02 -0.82189E-03 2049 0.120E-01 0.163E-01
DAV: 16 -0.242892307567E+04 -0.41584E-03 -0.17513E-03 1968 0.425E-02 0.170E-01
DAV: 17 -0.242892321951E+04 -0.14384E-03 -0.32947E-05 1950 0.799E-03 0.172E-01
DAV: 18 -0.242892361666E+04 -0.39715E-03 -0.76583E-06 1500 0.153E-02 0.177E-01
DAV: 19 -0.242892433641E+04 -0.71975E-03 -0.69928E-05 2022 0.264E-02 0.187E-01
DAV: 20 -0.242892722825E+04 -0.28918E-02 -0.57800E-04 2607 0.939E-02 0.229E-01
DAV: 21 -0.242892410683E+04 0.31214E-02 -0.52768E-04 2517 0.973E-02 0.191E-01
DAV: 22 -0.242891964356E+04 0.44633E-02 -0.33184E-03 2814 0.202E-01 0.118E-01
DAV: 23 -0.242891832057E+04 0.13230E-02 -0.51818E-03 2112 0.128E-01 0.107E-01
DAV: 24 -0.242891835674E+04 -0.36169E-04 -0.22526E-03 1923 0.483E-02 0.117E-01
DAV: 25 -0.242891762854E+04 0.72820E-03 -0.16266E-04 2607 0.557E-02 0.119E-01
DAV: 26 -0.242891741428E+04 0.21426E-03 -0.28573E-04 1959 0.210E-02 0.124E-01
DAV: 27 -0.242891738218E+04 0.32103E-04 -0.47568E-05 1788 0.709E-03 0.124E-01
DAV: 28 -0.242891733771E+04 0.44466E-04 -0.82257E-07 1185 0.345E-03 0.125E-01
DAV: 29 -0.242891736746E+04 -0.29743E-04 -0.66478E-07 1032 0.233E-03 0.125E-01
DAV: 30 -0.242891741227E+04 -0.44813E-04 -0.28158E-07 1131 0.267E-03 0.125E-01
DAV: 31 -0.242891825886E+04 -0.84659E-03 -0.12006E-04 2418 0.660E-02 0.127E-01
DAV: 32 -0.242891857764E+04 -0.31878E-03 -0.42905E-04 1995 0.281E-02 0.125E-01
DAV: 33 -0.242891860154E+04 -0.23898E-04 -0.10851E-04 1869 0.102E-02 0.118E-01
DAV: 34 -0.242891879071E+04 -0.18917E-03 -0.58062E-06 1545 0.156E-02 0.120E-01
DAV: 35 -0.242891877784E+04 0.12863E-04 -0.19985E-05 1509 0.353E-03 0.117E-01
DAV: 36 -0.242891877011E+04 0.77389E-05 -0.15639E-06 996 0.132E-03
115 F= -.24289188E+04 E0= -.24289300E+04 d E =-.376824E-02
curvature: -0.03 expect dE=-0.206E-03 dE for cont linesearch -0.447E-09
trial: gam= 0.24371 g(F)= 0.695E-02 g(S)= 0.000E+00 ort =-0.325E-04 (trialstep = 0.825E-01)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891972038E+04 -0.94254E-03 -0.81851E-03 2004 0.117E-01 0.132E-01
DAV: 2 -0.242891903733E+04 0.68306E-03 -0.18361E-03 2022 0.527E-02 0.760E-02
DAV: 3 -0.242891848869E+04 0.54864E-03 -0.66462E-04 2301 0.462E-02 0.763E-02
DAV: 4 -0.242891811460E+04 0.37409E-03 -0.57263E-04 2148 0.367E-02 0.650E-02
DAV: 5 -0.242891775794E+04 0.35666E-03 -0.16842E-04 2238 0.314E-02 0.685E-02
DAV: 6 -0.242891956854E+04 -0.18106E-02 -0.75225E-04 2571 0.149E-01 0.798E-02
DAV: 7 -0.242892148193E+04 -0.19134E-02 -0.37768E-03 2364 0.129E-01 0.110E-01
DAV: 8 -0.242891885832E+04 0.26236E-02 -0.22517E-03 2454 0.173E-01 0.775E-02
DAV: 9 -0.242891653619E+04 0.23221E-02 -0.44631E-03 2634 0.175E-01 0.124E-01
DAV: 10 -0.242891223502E+04 0.43012E-02 -0.49491E-03 2427 0.164E-01 0.288E-01
DAV: 11 -0.242891362155E+04 -0.13865E-02 -0.29200E-03 1941 0.580E-02 0.243E-01
DAV: 12 -0.242891303603E+04 0.58552E-03 -0.92594E-05 1887 0.168E-02 0.261E-01
DAV: 13 -0.242891273863E+04 0.29741E-03 -0.29601E-05 1716 0.822E-03 0.269E-01
DAV: 14 -0.242891307625E+04 -0.33762E-03 -0.14923E-05 1491 0.905E-03 0.256E-01
DAV: 15 -0.242891306379E+04 0.12456E-04 -0.32280E-06 987 0.170E-03 0.258E-01
DAV: 16 -0.242891305641E+04 0.73805E-05 -0.10225E-06 978 0.148E-03
116 F= -.24289131E+04 E0= -.24289386E+04 d E =0.571369E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.005714 1 .order -0.000553 -0.000573 -0.000532
step: 0.3301(harm= 1.1714) dis= 0.00148 next Energy= -2428.922834 (dE=-0.406E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891566164E+04 -0.25979E-02 -0.75023E-02 1878 0.341E-01 0.205E-01
DAV: 2 -0.242891194780E+04 0.37138E-02 -0.58735E-03 2211 0.116E-01 0.284E-01
DAV: 3 -0.242891455468E+04 -0.26069E-02 -0.90924E-04 2112 0.611E-02 0.225E-01
DAV: 4 -0.242891705004E+04 -0.24954E-02 -0.89302E-03 2769 0.107E-01 0.184E-01
DAV: 5 -0.242891839097E+04 -0.13409E-02 -0.31801E-03 2049 0.939E-02 0.134E-01
DAV: 6 -0.242891922999E+04 -0.83903E-03 -0.13449E-03 2076 0.648E-02 0.140E-01
DAV: 7 -0.242891951164E+04 -0.28165E-03 -0.42776E-04 2040 0.292E-02 0.147E-01
DAV: 8 -0.242891966430E+04 -0.15266E-03 -0.33488E-05 1887 0.150E-02 0.141E-01
DAV: 9 -0.242892053897E+04 -0.87468E-03 -0.22542E-04 2472 0.772E-02 0.128E-01
DAV: 10 -0.242892264962E+04 -0.21106E-02 -0.17364E-03 2391 0.140E-01 0.164E-01
DAV: 11 -0.242892250378E+04 0.14585E-03 -0.18710E-03 1923 0.396E-02 0.187E-01
DAV: 12 -0.242892234390E+04 0.15988E-03 -0.85242E-05 2013 0.129E-02 0.175E-01
DAV: 13 -0.242892199714E+04 0.34675E-03 -0.62328E-05 2112 0.203E-02 0.160E-01
DAV: 14 -0.242891763431E+04 0.43628E-02 -0.46293E-03 3075 0.285E-01 0.138E-01
DAV: 15 -0.242891128076E+04 0.63536E-02 -0.21219E-02 2400 0.283E-01 0.359E-01
DAV: 16 -0.242891615870E+04 -0.48779E-02 -0.95718E-03 2040 0.140E-01 0.267E-01
DAV: 17 -0.242891794796E+04 -0.17893E-02 -0.90388E-03 2670 0.200E-01 0.912E-02
DAV: 18 -0.242891744386E+04 0.50410E-03 -0.33818E-03 2040 0.805E-02 0.141E-01
DAV: 19 -0.242891790271E+04 -0.45885E-03 -0.35030E-04 1968 0.301E-02 0.103E-01
DAV: 20 -0.242891888197E+04 -0.97926E-03 -0.42103E-04 2814 0.809E-02 0.919E-02
DAV: 21 -0.242891943259E+04 -0.55061E-03 -0.13196E-03 2013 0.501E-02 0.120E-01
DAV: 22 -0.242891971047E+04 -0.27788E-03 -0.27003E-04 2157 0.272E-02 0.135E-01
DAV: 23 -0.242892027552E+04 -0.56505E-03 -0.13743E-04 2364 0.466E-02 0.147E-01
DAV: 24 -0.242892039544E+04 -0.11992E-03 -0.26819E-04 1968 0.167E-02 0.161E-01
DAV: 25 -0.242892042856E+04 -0.33121E-04 -0.11857E-05 1446 0.445E-03 0.163E-01
DAV: 26 -0.242892044954E+04 -0.20978E-04 -0.24589E-06 1059 0.232E-03 0.164E-01
DAV: 27 -0.242892038640E+04 0.63139E-04 -0.52161E-07 1068 0.425E-03 0.163E-01
DAV: 28 -0.242892010742E+04 0.27898E-03 -0.22048E-05 1725 0.207E-02 0.159E-01
DAV: 29 -0.242891977618E+04 0.33123E-03 -0.94673E-05 2175 0.297E-02 0.164E-01
DAV: 30 -0.242891898736E+04 0.78882E-03 -0.23574E-04 2337 0.628E-02 0.171E-01
DAV: 31 -0.242891873345E+04 0.25392E-03 -0.62972E-04 2022 0.325E-02 0.162E-01
DAV: 32 -0.242891875657E+04 -0.23125E-04 -0.94672E-05 1923 0.941E-03 0.153E-01
DAV: 33 -0.242891869513E+04 0.61439E-04 -0.93585E-07 1257 0.465E-03 0.156E-01
DAV: 34 -0.242891886524E+04 -0.17011E-03 -0.77115E-07 1374 0.114E-02 0.158E-01
DAV: 35 -0.242891882529E+04 0.39950E-04 -0.26299E-05 1698 0.697E-03 0.139E-01
DAV: 36 -0.242891900639E+04 -0.18109E-03 -0.30131E-05 1869 0.160E-02 0.122E-01
DAV: 37 -0.242891870684E+04 0.29955E-03 -0.39077E-05 1995 0.242E-02 0.114E-01
DAV: 38 -0.242891856808E+04 0.13876E-03 -0.10985E-04 2112 0.150E-02 0.110E-01
DAV: 39 -0.242891861585E+04 -0.47768E-04 -0.17904E-05 1437 0.595E-03 0.109E-01
DAV: 40 -0.242891854745E+04 0.68393E-04 -0.57618E-07 1131 0.488E-03 0.111E-01
DAV: 41 -0.242891904611E+04 -0.49865E-03 -0.79989E-05 2391 0.420E-02 0.109E-01
DAV: 42 -0.242891893937E+04 0.10673E-03 -0.10853E-04 2013 0.128E-02 0.121E-01
DAV: 43 -0.242891900114E+04 -0.61768E-04 -0.93416E-06 1275 0.589E-03 0.120E-01
DAV: 44 -0.242891902464E+04 -0.23497E-04 -0.54814E-06 1167 0.292E-03 0.121E-01
DAV: 45 -0.242891895671E+04 0.67930E-04 -0.16415E-06 1203 0.565E-03 0.124E-01
DAV: 46 -0.242891893308E+04 0.23627E-04 -0.39740E-06 1113 0.250E-03 0.123E-01
DAV: 47 -0.242891898784E+04 -0.54763E-04 -0.13344E-06 1167 0.465E-03 0.120E-01
DAV: 48 -0.242891898857E+04 -0.72909E-06 -0.10140E-06 906 0.878E-04
117 F= -.24289190E+04 E0= -.24289320E+04 d E =-.218466E-03
curvature: -0.38 expect dE=-0.688E-03 dE for cont linesearch -0.323E-06
trial: gam= 0.36340 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.975E-04 (trialstep = 0.132E+00)
search vector abs. value= 0.336E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891921734E+04 -0.22950E-03 -0.58722E-03 1704 0.926E-02 0.121E-01
DAV: 2 -0.242891832887E+04 0.88847E-03 -0.14796E-03 2877 0.736E-02 0.991E-02
DAV: 3 -0.242891778090E+04 0.54797E-03 -0.12898E-03 2040 0.480E-02 0.102E-01
DAV: 4 -0.242891772648E+04 0.54425E-04 -0.24507E-04 1932 0.170E-02 0.988E-02
DAV: 5 -0.242891784343E+04 -0.11696E-03 -0.16668E-05 1554 0.118E-02 0.948E-02
DAV: 6 -0.242891967935E+04 -0.18359E-02 -0.64387E-03 2094 0.120E-01 0.309E-01
DAV: 7 -0.242891969485E+04 -0.15504E-04 -0.13808E-03 2058 0.616E-02 0.149E-01
DAV: 8 -0.242891976879E+04 -0.73936E-04 -0.75738E-04 2049 0.303E-02 0.109E-01
DAV: 9 -0.242892051823E+04 -0.74945E-03 -0.18528E-04 2652 0.664E-02 0.115E-01
DAV: 10 -0.242892009172E+04 0.42651E-03 -0.25485E-04 2130 0.409E-02 0.130E-01
DAV: 11 -0.242892006901E+04 0.22709E-04 -0.68317E-05 1995 0.785E-03 0.129E-01
DAV: 12 -0.242891965282E+04 0.41619E-03 -0.87751E-05 2319 0.334E-02 0.116E-01
DAV: 13 -0.242891295932E+04 0.66935E-02 -0.70064E-03 3102 0.325E-01 0.322E-01
DAV: 14 -0.242892066194E+04 -0.77026E-02 -0.19040E-02 2958 0.465E-01 0.989E-02
DAV: 15 -0.242892633053E+04 -0.56686E-02 -0.19100E-02 2463 0.227E-01 0.265E-01
DAV: 16 -0.242893411125E+04 -0.77807E-02 -0.82366E-03 2382 0.222E-01 0.393E-01
DAV: 17 -0.242892782150E+04 0.62898E-02 -0.53191E-03 2103 0.164E-01 0.354E-01
DAV: 18 -0.242892743492E+04 0.38659E-03 -0.18541E-03 2022 0.366E-02 0.307E-01
DAV: 19 -0.242892766197E+04 -0.22705E-03 -0.49699E-05 1932 0.930E-03 0.311E-01
DAV: 20 -0.242892629920E+04 0.13628E-02 -0.87441E-05 2247 0.408E-02 0.292E-01
DAV: 21 -0.242892201194E+04 0.42873E-02 -0.19048E-03 2850 0.164E-01 0.225E-01
DAV: 22 -0.242891977456E+04 0.22374E-02 -0.66684E-03 2427 0.162E-01 0.118E-01
DAV: 23 -0.242891883020E+04 0.94437E-03 -0.50301E-03 2211 0.134E-01 0.750E-02
DAV: 24 -0.242891889894E+04 -0.68745E-04 -0.16866E-03 1941 0.422E-02 0.890E-02
DAV: 25 -0.242891900925E+04 -0.11031E-03 -0.15029E-05 1626 0.119E-02 0.863E-02
DAV: 26 -0.242892020879E+04 -0.11995E-02 -0.91599E-04 3048 0.128E-01 0.745E-02
DAV: 27 -0.242892097830E+04 -0.76951E-03 -0.28966E-03 2040 0.645E-02 0.138E-01
DAV: 28 -0.242891991476E+04 0.10635E-02 -0.47042E-04 2319 0.793E-02 0.123E-01
DAV: 29 -0.242891871239E+04 0.12024E-02 -0.16626E-03 2427 0.107E-01 0.107E-01
DAV: 30 -0.242891851556E+04 0.19683E-03 -0.13558E-03 2022 0.436E-02 0.100E-01
DAV: 31 -0.242891855517E+04 -0.39619E-04 -0.79315E-05 1869 0.987E-03 0.102E-01
DAV: 32 -0.242891847799E+04 0.77182E-04 -0.22985E-06 1383 0.608E-03 0.105E-01
DAV: 33 -0.242891856432E+04 -0.86323E-04 -0.56631E-08 1329 0.684E-03 0.101E-01
DAV: 34 -0.242891855951E+04 0.48099E-05 -0.12584E-06 987 0.163E-03
118 F= -.24289186E+04 E0= -.24289329E+04 d E =0.429066E-03
trial-energy change: 0.000429 1 .order -0.000206 -0.000245 -0.000166
step: 0.4094(harm= 0.4094) dis= 0.00082 next Energy= -2428.919369 (dE=-0.380E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891873921E+04 -0.17489E-03 -0.25976E-02 1716 0.195E-01 0.113E-01
DAV: 2 -0.242891786885E+04 0.87036E-03 -0.16515E-03 2481 0.701E-02 0.115E-01
DAV: 3 -0.242891789327E+04 -0.24423E-04 -0.65708E-04 1914 0.239E-02 0.105E-01
DAV: 4 -0.242891829434E+04 -0.40106E-03 -0.41068E-04 2337 0.365E-02 0.106E-01
DAV: 5 -0.242891939745E+04 -0.11031E-02 -0.25138E-03 2148 0.756E-02 0.189E-01
DAV: 6 -0.242891962191E+04 -0.22446E-03 -0.75467E-04 1869 0.277E-02 0.236E-01
DAV: 7 -0.242892096189E+04 -0.13400E-02 -0.14484E-03 2112 0.507E-02 0.348E-01
DAV: 8 -0.242892293246E+04 -0.19706E-02 -0.25660E-03 1887 0.532E-02 0.532E-01
DAV: 9 -0.242892324796E+04 -0.31550E-03 -0.15190E-04 2031 0.229E-02 0.580E-01
DAV: 10 -0.242892339261E+04 -0.14465E-03 -0.61597E-05 1986 0.143E-02 0.603E-01
DAV: 11 -0.242892362852E+04 -0.23591E-03 -0.39893E-05 2049 0.237E-02 0.588E-01
DAV: 12 -0.242892388180E+04 -0.25328E-03 -0.31931E-04 2292 0.729E-02 0.537E-01
DAV: 13 -0.242892269855E+04 0.11833E-02 -0.11184E-04 2499 0.710E-02 0.530E-01
DAV: 14 -0.242892307705E+04 -0.37850E-03 -0.19746E-05 1788 0.280E-02 0.521E-01
DAV: 15 -0.242892352995E+04 -0.45290E-03 -0.10946E-04 2103 0.423E-02 0.511E-01
DAV: 16 -0.242892435172E+04 -0.82177E-03 -0.44738E-04 2319 0.540E-02 0.522E-01
DAV: 17 -0.242892369081E+04 0.66091E-03 -0.23551E-04 1950 0.207E-02 0.509E-01
DAV: 18 -0.242892401851E+04 -0.32770E-03 -0.13196E-05 1410 0.872E-03 0.519E-01
DAV: 19 -0.242892339461E+04 0.62390E-03 -0.64712E-05 1725 0.136E-02 0.488E-01
DAV: 20 -0.242892005843E+04 0.33362E-02 -0.25461E-03 2886 0.138E-01 0.359E-01
DAV: 21 -0.242891890187E+04 0.11566E-02 -0.46635E-03 2049 0.989E-02 0.268E-01
DAV: 22 -0.242891791581E+04 0.98606E-03 -0.10889E-03 2391 0.665E-02 0.258E-01
DAV: 23 -0.242891866492E+04 -0.74911E-03 -0.39853E-04 2067 0.437E-02 0.219E-01
DAV: 24 -0.242891990322E+04 -0.12383E-02 -0.76080E-04 2706 0.101E-01 0.208E-01
DAV: 25 -0.242892018647E+04 -0.28325E-03 -0.12385E-03 1968 0.328E-02 0.239E-01
DAV: 26 -0.242891939075E+04 0.79572E-03 -0.50926E-04 2418 0.443E-02 0.178E-01
DAV: 27 -0.242891915361E+04 0.23714E-03 -0.97596E-04 1896 0.325E-02 0.105E-01
DAV: 28 -0.242891960161E+04 -0.44800E-03 -0.43812E-05 2184 0.433E-02 0.960E-02
DAV: 29 -0.242892021366E+04 -0.61205E-03 -0.35866E-04 2301 0.618E-02 0.924E-02
DAV: 30 -0.242892060443E+04 -0.39077E-03 -0.47054E-04 2040 0.385E-02 0.928E-02
DAV: 31 -0.242892082427E+04 -0.21984E-03 -0.25422E-04 2085 0.225E-02 0.111E-01
DAV: 32 -0.242892098798E+04 -0.16372E-03 -0.95180E-06 1482 0.132E-02 0.108E-01
DAV: 33 -0.242892157376E+04 -0.58578E-03 -0.11140E-04 2274 0.416E-02 0.116E-01
DAV: 34 -0.242892244364E+04 -0.86988E-03 -0.36859E-04 2301 0.555E-02 0.137E-01
DAV: 35 -0.242892164949E+04 0.79415E-03 -0.23829E-04 2148 0.476E-02 0.129E-01
DAV: 36 -0.242892128209E+04 0.36740E-03 -0.18179E-04 2175 0.266E-02 0.115E-01
DAV: 37 -0.242892114481E+04 0.13728E-03 -0.90773E-05 1968 0.139E-02 0.107E-01
DAV: 38 -0.242892112253E+04 0.22280E-04 -0.17169E-05 1293 0.470E-03 0.104E-01
DAV: 39 -0.242892107713E+04 0.45401E-04 -0.30310E-06 1194 0.416E-03 0.102E-01
DAV: 40 -0.242892098174E+04 0.95398E-04 -0.53185E-06 1419 0.812E-03 0.994E-02
DAV: 41 -0.242892047286E+04 0.50887E-03 -0.13789E-04 2445 0.432E-02 0.846E-02
DAV: 42 -0.242891985163E+04 0.62123E-03 -0.42617E-04 2382 0.603E-02 0.757E-02
DAV: 43 -0.242891963297E+04 0.21865E-03 -0.63216E-04 2049 0.356E-02 0.711E-02
DAV: 44 -0.242891954767E+04 0.85308E-04 -0.84803E-05 1986 0.132E-02 0.727E-02
DAV: 45 -0.242891954057E+04 0.70943E-05 -0.11565E-05 1266 0.353E-03
119 F= -.24289195E+04 E0= -.24289319E+04 d E =-.552001E-03
curvature: -0.37 expect dE=-0.675E-03 dE for cont linesearch -0.769E-05
trial: gam= 0.78316 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.264E-03 (trialstep = 0.147E+00)
search vector abs. value= 0.430E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891974333E+04 -0.19567E-03 -0.96815E-03 1734 0.119E-01 0.815E-02
DAV: 2 -0.242891920752E+04 0.53581E-03 -0.71277E-04 2382 0.466E-02 0.740E-02
DAV: 3 -0.242891896665E+04 0.24087E-03 -0.39405E-04 2031 0.252E-02 0.730E-02
DAV: 4 -0.242891920209E+04 -0.23544E-03 -0.78092E-05 2076 0.188E-02 0.694E-02
DAV: 5 -0.242891983866E+04 -0.63657E-03 -0.46855E-04 2607 0.647E-02 0.662E-02
DAV: 6 -0.242892212624E+04 -0.22876E-02 -0.24358E-03 2751 0.199E-01 0.116E-01
DAV: 7 -0.242891985222E+04 0.22740E-02 -0.23727E-03 2517 0.183E-01 0.987E-02
DAV: 8 -0.242891875884E+04 0.10934E-02 -0.25581E-03 2589 0.978E-02 0.959E-02
DAV: 9 -0.242891878671E+04 -0.27872E-04 -0.76709E-04 1896 0.244E-02 0.867E-02
DAV: 10 -0.242891817550E+04 0.61121E-03 -0.52459E-05 2148 0.357E-02 0.112E-01
DAV: 11 -0.242891747472E+04 0.70078E-03 -0.49456E-04 2526 0.511E-02 0.143E-01
DAV: 12 -0.242891764005E+04 -0.16533E-03 -0.84146E-04 1860 0.299E-02 0.162E-01
DAV: 13 -0.242891824102E+04 -0.60096E-03 -0.43179E-05 2013 0.291E-02 0.149E-01
DAV: 14 -0.242891971023E+04 -0.14692E-02 -0.68896E-04 2661 0.123E-01 0.136E-01
DAV: 15 -0.242892081609E+04 -0.11059E-02 -0.18319E-03 2139 0.903E-02 0.172E-01
DAV: 16 -0.242892124525E+04 -0.42916E-03 -0.13822E-03 2040 0.426E-02 0.149E-01
DAV: 17 -0.242892122888E+04 0.16371E-04 -0.68017E-05 1788 0.794E-03 0.144E-01
DAV: 18 -0.242892116647E+04 0.62409E-04 -0.22469E-06 1347 0.754E-03 0.146E-01
DAV: 19 -0.242892165687E+04 -0.49040E-03 -0.54725E-05 2166 0.446E-02 0.144E-01
DAV: 20 -0.242892151282E+04 0.14405E-03 -0.68751E-05 1914 0.123E-02 0.137E-01
DAV: 21 -0.242892151925E+04 -0.64310E-05 -0.10273E-05 1230 0.324E-03
120 F= -.24289215E+04 E0= -.24289315E+04 d E =-.197868E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001979 1 .order -0.000287 -0.000298 -0.000276
step: 0.5864(harm= 1.9841) dis= 0.00123 next Energy= -2428.921554 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892191677E+04 -0.40395E-03 -0.87161E-02 1704 0.358E-01 0.165E-01
DAV: 2 -0.242892120254E+04 0.71424E-03 -0.35725E-03 2139 0.779E-02 0.881E-02
DAV: 3 -0.242892060133E+04 0.60121E-03 -0.17490E-03 2220 0.551E-02 0.874E-02
DAV: 4 -0.242892004160E+04 0.55973E-03 -0.92162E-04 2265 0.503E-02 0.666E-02
DAV: 5 -0.242891920340E+04 0.83820E-03 -0.22009E-04 2400 0.616E-02 0.782E-02
DAV: 6 -0.242892078670E+04 -0.15833E-02 -0.61680E-04 2553 0.119E-01 0.672E-02
DAV: 7 -0.242892159764E+04 -0.81094E-03 -0.18900E-03 2166 0.702E-02 0.807E-02
DAV: 8 -0.242892355440E+04 -0.19568E-02 -0.91566E-04 2508 0.128E-01 0.118E-01
DAV: 9 -0.242891630129E+04 0.72531E-02 -0.65705E-03 2733 0.393E-01 0.210E-01
DAV: 10 -0.242892840200E+04 -0.12101E-01 0.11136E-03 3003 0.601E-01 0.222E-01
DAV: 11 -0.242893105384E+04 -0.26518E-02 -0.15038E-02 1995 0.850E-02 0.314E-01
DAV: 12 -0.242893212040E+04 -0.10666E-02 -0.39743E-04 2571 0.330E-02 0.331E-01
DAV: 13 -0.242893183846E+04 0.28194E-03 -0.14317E-04 1923 0.136E-02 0.338E-01
DAV: 14 -0.242893251743E+04 -0.67897E-03 -0.66260E-06 1509 0.162E-02 0.345E-01
DAV: 15 -0.242892694901E+04 0.55684E-02 -0.10217E-03 2760 0.148E-01 0.282E-01
DAV: 16 -0.242892037506E+04 0.65739E-02 -0.79367E-03 2607 0.288E-01 0.191E-01
DAV: 17 -0.242891743545E+04 0.29396E-02 -0.14443E-02 2274 0.242E-01 0.204E-01
DAV: 18 -0.242891488893E+04 0.25465E-02 -0.96761E-03 2103 0.151E-01 0.281E-01
DAV: 19 -0.242891663715E+04 -0.17482E-02 -0.16081E-03 2031 0.612E-02 0.199E-01
DAV: 20 -0.242891327517E+04 0.33620E-02 -0.30428E-04 2310 0.869E-02 0.341E-01
DAV: 21 -0.242891614297E+04 -0.28678E-02 -0.50811E-04 2229 0.757E-02 0.219E-01
DAV: 22 -0.242891574615E+04 0.39683E-03 -0.22153E-04 1950 0.210E-02 0.260E-01
DAV: 23 -0.242891645949E+04 -0.71335E-03 -0.89728E-05 2040 0.226E-02 0.219E-01
DAV: 24 -0.242891677736E+04 -0.31787E-03 -0.49252E-05 1914 0.105E-02 0.205E-01
DAV: 25 -0.242891741185E+04 -0.63449E-03 -0.23304E-05 1752 0.233E-02 0.177E-01
DAV: 26 -0.242891926612E+04 -0.18543E-02 -0.42667E-04 2436 0.965E-02 0.123E-01
DAV: 27 -0.242892089848E+04 -0.16324E-02 -0.16021E-03 2391 0.134E-01 0.130E-01
DAV: 28 -0.242892219596E+04 -0.12975E-02 -0.30040E-03 2076 0.975E-02 0.133E-01
DAV: 29 -0.242892221306E+04 -0.17098E-04 -0.11201E-03 1932 0.334E-02 0.116E-01
DAV: 30 -0.242892220021E+04 0.12844E-04 -0.27567E-05 1743 0.662E-03 0.118E-01
DAV: 31 -0.242892221360E+04 -0.13388E-04 -0.33661E-06 1032 0.238E-03 0.119E-01
DAV: 32 -0.242892248594E+04 -0.27234E-03 -0.18510E-05 1761 0.217E-02 0.120E-01
DAV: 33 -0.242892252649E+04 -0.40552E-04 -0.29471E-05 1644 0.846E-03 0.127E-01
DAV: 34 -0.242892307314E+04 -0.54665E-03 -0.57929E-05 2184 0.311E-02 0.142E-01
DAV: 35 -0.242892420671E+04 -0.11336E-02 -0.31578E-04 2454 0.611E-02 0.166E-01
DAV: 36 -0.242892498880E+04 -0.78209E-03 -0.52595E-04 2040 0.397E-02 0.183E-01
DAV: 37 -0.242892499672E+04 -0.79181E-05 -0.22099E-04 1869 0.145E-02 0.176E-01
DAV: 38 -0.242892503037E+04 -0.33655E-04 -0.39858E-06 1149 0.304E-03 0.176E-01
DAV: 39 -0.242892478378E+04 0.24659E-03 -0.69346E-06 1455 0.977E-03 0.171E-01
DAV: 40 -0.242892472309E+04 0.60693E-04 -0.72795E-06 1284 0.318E-03 0.169E-01
DAV: 41 -0.242892476361E+04 -0.40521E-04 -0.14146E-06 951 0.215E-03 0.169E-01
DAV: 42 -0.242892567566E+04 -0.91205E-03 -0.62202E-05 2085 0.343E-02 0.190E-01
DAV: 43 -0.242892691772E+04 -0.12421E-02 -0.23698E-04 2247 0.450E-02 0.214E-01
DAV: 44 -0.242892645931E+04 0.45840E-03 -0.13793E-04 1950 0.188E-02 0.204E-01
DAV: 45 -0.242892653538E+04 -0.76067E-04 -0.12970E-05 1383 0.412E-03 0.206E-01
DAV: 46 -0.242892640688E+04 0.12850E-03 -0.18746E-06 1329 0.566E-03 0.204E-01
DAV: 47 -0.242892463197E+04 0.17749E-02 -0.30512E-04 2292 0.613E-02 0.164E-01
DAV: 48 -0.242892428717E+04 0.34480E-03 -0.29651E-04 1995 0.195E-02 0.154E-01
DAV: 49 -0.242892406853E+04 0.21864E-03 -0.39471E-05 1968 0.122E-02 0.149E-01
DAV: 50 -0.242892325951E+04 0.80902E-03 -0.57939E-05 2166 0.399E-02 0.137E-01
DAV: 51 -0.242892186289E+04 0.13966E-02 -0.49071E-04 2400 0.814E-02 0.118E-01
DAV: 52 -0.242892081968E+04 0.10432E-02 -0.96562E-04 2283 0.787E-02 0.114E-01
DAV: 53 -0.242892086367E+04 -0.43987E-04 -0.84613E-04 1905 0.273E-02 0.957E-02
DAV: 54 -0.242892081082E+04 0.52854E-04 -0.76829E-06 1509 0.513E-03 0.968E-02
DAV: 55 -0.242892083734E+04 -0.26529E-04 -0.39958E-06 1113 0.274E-03 0.957E-02
DAV: 56 -0.242892083073E+04 0.66130E-05 -0.93777E-07 1005 0.113E-03
121 F= -.24289208E+04 E0= -.24289322E+04 d E =-.129016E-02
curvature: -0.88 expect dE=-0.183E-02 dE for cont linesearch -0.616E-05
trial: gam= 1.07391 g(F)= 0.207E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.136E+00)
search vector abs. value= 0.740E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892134615E+04 -0.50881E-03 -0.11197E-02 1797 0.130E-01 0.119E-01
DAV: 2 -0.242892062539E+04 0.72076E-03 -0.13227E-03 2508 0.604E-02 0.996E-02
DAV: 3 -0.242892015462E+04 0.47077E-03 -0.10750E-03 2193 0.416E-02 0.922E-02
DAV: 4 -0.242891896661E+04 0.11880E-02 -0.43377E-04 2598 0.749E-02 0.105E-01
DAV: 5 -0.242892077771E+04 -0.18111E-02 -0.83972E-04 2616 0.120E-01 0.773E-02
DAV: 6 -0.242892271486E+04 -0.19371E-02 -0.36834E-03 2562 0.144E-01 0.118E-01
DAV: 7 -0.242892708048E+04 -0.43656E-02 -0.48337E-03 2436 0.201E-01 0.225E-01
DAV: 8 -0.242892250024E+04 0.45802E-02 -0.49503E-03 2256 0.201E-01 0.187E-01
DAV: 9 -0.242892190351E+04 0.59673E-03 -0.28440E-03 2040 0.595E-02 0.135E-01
DAV: 10 -0.242892156627E+04 0.33724E-03 -0.52595E-04 2301 0.379E-02 0.114E-01
DAV: 11 -0.242891999758E+04 0.15687E-02 -0.69899E-04 2877 0.111E-01 0.113E-01
DAV: 12 -0.242891877229E+04 0.12253E-02 -0.20715E-03 2256 0.887E-02 0.131E-01
DAV: 13 -0.242891889978E+04 -0.12749E-03 -0.10889E-03 1905 0.316E-02 0.126E-01
DAV: 14 -0.242891902206E+04 -0.12228E-03 -0.91620E-06 1473 0.847E-03 0.121E-01
DAV: 15 -0.242891898286E+04 0.39200E-04 -0.72016E-06 1077 0.387E-03 0.123E-01
DAV: 16 -0.242891884829E+04 0.13456E-03 -0.23194E-06 1320 0.585E-03 0.126E-01
DAV: 17 -0.242891884855E+04 -0.25464E-06 -0.29666E-06 1023 0.198E-03
122 F= -.24289188E+04 E0= -.24289355E+04 d E =0.198218E-02
trial-energy change: 0.001982 1 .order -0.000220 -0.000308 -0.000132
step: 0.2381(harm= 0.2381) dis= 0.00072 next Energy= -2428.921100 (dE=-0.269E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891929807E+04 -0.44978E-03 -0.62873E-03 1860 0.975E-02 0.125E-01
DAV: 2 -0.242891763570E+04 0.16624E-02 -0.16910E-03 2571 0.691E-02 0.159E-01
DAV: 3 -0.242891862688E+04 -0.99118E-03 -0.36936E-04 2130 0.365E-02 0.144E-01
DAV: 4 -0.242891995227E+04 -0.13254E-02 -0.32891E-03 2787 0.892E-02 0.968E-02
DAV: 5 -0.242892142796E+04 -0.14757E-02 -0.26762E-03 2373 0.111E-01 0.125E-01
DAV: 6 -0.242892163362E+04 -0.20567E-03 -0.16714E-03 1896 0.384E-02 0.151E-01
DAV: 7 -0.242892128650E+04 0.34712E-03 -0.13479E-04 2220 0.276E-02 0.131E-01
DAV: 8 -0.242892145267E+04 -0.16617E-03 -0.72706E-05 1995 0.141E-02 0.145E-01
DAV: 9 -0.242892217551E+04 -0.72284E-03 -0.17831E-03 1932 0.480E-02 0.272E-01
DAV: 10 -0.242892219613E+04 -0.20619E-04 -0.12251E-04 2004 0.122E-02 0.283E-01
DAV: 11 -0.242892221845E+04 -0.22314E-04 -0.23304E-06 1014 0.175E-03 0.286E-01
DAV: 12 -0.242892249675E+04 -0.27830E-03 -0.31897E-05 1806 0.140E-02 0.299E-01
DAV: 13 -0.242892239025E+04 0.10649E-03 -0.18889E-04 2076 0.304E-02 0.355E-01
DAV: 14 -0.242892293766E+04 -0.54741E-03 -0.10245E-03 2058 0.507E-02 0.513E-01
DAV: 15 -0.242892278847E+04 0.14919E-03 -0.27505E-04 1932 0.170E-02 0.485E-01
DAV: 16 -0.242892522457E+04 -0.24361E-02 -0.15437E-03 1950 0.518E-02 0.627E-01
DAV: 17 -0.242892572086E+04 -0.49629E-03 -0.35847E-04 1896 0.196E-02 0.676E-01
DAV: 18 -0.242892683608E+04 -0.11152E-02 -0.26009E-04 2085 0.221E-02 0.723E-01
DAV: 19 -0.242892855752E+04 -0.17214E-02 -0.72216E-04 2022 0.302E-02 0.850E-01
DAV: 20 -0.242893023730E+04 -0.16798E-02 -0.60854E-04 1977 0.343E-02 0.901E-01
DAV: 21 -0.242893012823E+04 0.10907E-03 -0.11999E-04 2076 0.172E-02 0.916E-01
DAV: 22 -0.242893001939E+04 0.10883E-03 -0.18259E-05 1545 0.621E-03 0.903E-01
DAV: 23 -0.242892985891E+04 0.16049E-03 -0.15370E-05 1446 0.631E-03 0.893E-01
DAV: 24 -0.242893003156E+04 -0.17265E-03 -0.10810E-05 1383 0.623E-03 0.904E-01
DAV: 25 -0.242893041111E+04 -0.37955E-03 -0.91318E-05 2031 0.167E-02 0.930E-01
DAV: 26 -0.242893033608E+04 0.75028E-04 -0.25285E-05 1743 0.617E-03 0.920E-01
DAV: 27 -0.242893035991E+04 -0.23830E-04 -0.43214E-06 969 0.269E-03 0.922E-01
DAV: 28 -0.242892943798E+04 0.92193E-03 -0.19060E-04 2031 0.229E-02 0.873E-01
DAV: 29 -0.242892693937E+04 0.24986E-02 -0.26479E-03 2049 0.884E-02 0.693E-01
DAV: 30 -0.242892713076E+04 -0.19139E-03 -0.11509E-03 2058 0.384E-02 0.696E-01
DAV: 31 -0.242892686965E+04 0.26111E-03 -0.73150E-05 1896 0.881E-03 0.693E-01
DAV: 32 -0.242892690438E+04 -0.34731E-04 -0.38266E-05 1896 0.159E-02 0.676E-01
DAV: 33 -0.242892582606E+04 0.10783E-02 -0.15351E-04 2427 0.240E-02 0.628E-01
DAV: 34 -0.242892487582E+04 0.95024E-03 -0.12968E-04 2229 0.457E-02 0.608E-01
DAV: 35 -0.242892460205E+04 0.27377E-03 -0.38416E-04 2040 0.233E-02 0.588E-01
DAV: 36 -0.242892358016E+04 0.10219E-02 -0.16518E-04 2508 0.389E-02 0.551E-01
DAV: 37 -0.242892338547E+04 0.19468E-03 -0.26208E-04 1995 0.181E-02 0.529E-01
DAV: 38 -0.242892319231E+04 0.19316E-03 -0.47670E-06 1545 0.171E-02 0.533E-01
DAV: 39 -0.242892321988E+04 -0.27569E-04 -0.45440E-05 2040 0.187E-02 0.506E-01
DAV: 40 -0.242892324112E+04 -0.21235E-04 -0.11897E-05 1500 0.526E-03 0.501E-01
DAV: 41 -0.242892381878E+04 -0.57767E-03 -0.13169E-04 2301 0.568E-02 0.471E-01
DAV: 42 -0.242892420219E+04 -0.38340E-03 -0.34224E-04 2058 0.327E-02 0.462E-01
DAV: 43 -0.242892352152E+04 0.68067E-03 -0.14203E-04 2157 0.420E-02 0.470E-01
DAV: 44 -0.242892265664E+04 0.86488E-03 -0.32495E-04 2319 0.417E-02 0.445E-01
DAV: 45 -0.242891984782E+04 0.28088E-02 -0.13003E-03 2814 0.132E-01 0.396E-01
DAV: 46 -0.242892046154E+04 -0.61372E-03 -0.18606E-03 1941 0.435E-02 0.330E-01
DAV: 47 -0.242891943519E+04 0.10263E-02 -0.41054E-03 1986 0.776E-02 0.188E-01
DAV: 48 -0.242891984504E+04 -0.40985E-03 -0.32645E-04 2076 0.353E-02 0.165E-01
DAV: 49 -0.242891985879E+04 -0.13749E-04 -0.15979E-04 1995 0.182E-02 0.153E-01
DAV: 50 -0.242891962612E+04 0.23267E-03 -0.12336E-04 2058 0.163E-02 0.166E-01
DAV: 51 -0.242891986164E+04 -0.23552E-03 -0.32517E-05 1986 0.206E-02 0.156E-01
DAV: 52 -0.242891921115E+04 0.65049E-03 -0.18739E-04 2265 0.354E-02 0.167E-01
DAV: 53 -0.242891813845E+04 0.10727E-02 -0.24435E-04 2418 0.522E-02 0.203E-01
DAV: 54 -0.242891827119E+04 -0.13274E-03 -0.24551E-04 1923 0.152E-02 0.185E-01
DAV: 55 -0.242891814136E+04 0.12982E-03 -0.87988E-06 1383 0.597E-03 0.192E-01
DAV: 56 -0.242891845204E+04 -0.31067E-03 -0.32220E-06 1482 0.124E-02 0.176E-01
DAV: 57 -0.242891791268E+04 0.53935E-03 -0.41249E-06 1554 0.245E-02 0.201E-01
DAV: 58 -0.242891798164E+04 -0.68960E-04 -0.31812E-05 1770 0.523E-03 0.194E-01
DAV: 59 -0.242891756735E+04 0.41429E-03 -0.11059E-05 1563 0.152E-02 0.213E-01
DAV: 60 -0.242891766236E+04 -0.95010E-04 -0.17802E-05 1554 0.543E-03 0.203E-01
DAV: 61 -0.242891800692E+04 -0.34456E-03 -0.27643E-06 1473 0.151E-02 0.186E-01
DAV: 62 -0.242891586956E+04 0.21374E-02 -0.24929E-04 2634 0.682E-02 0.266E-01
DAV: 63 -0.242891714967E+04 -0.12801E-02 -0.19336E-04 2283 0.416E-02 0.204E-01
DAV: 64 -0.242891729726E+04 -0.14759E-03 -0.77110E-05 2013 0.887E-03 0.201E-01
DAV: 65 -0.242891781865E+04 -0.52139E-03 -0.12839E-05 1617 0.199E-02 0.178E-01
DAV: 66 -0.242891837726E+04 -0.55861E-03 -0.89477E-05 2121 0.254E-02 0.157E-01
DAV: 67 -0.242891961057E+04 -0.12333E-02 -0.19606E-04 2373 0.660E-02 0.107E-01
DAV: 68 -0.242892042953E+04 -0.81896E-03 -0.88407E-04 2211 0.616E-02 0.104E-01
DAV: 69 -0.242892062678E+04 -0.19725E-03 -0.60807E-04 1968 0.263E-02 0.121E-01
DAV: 70 -0.242892086733E+04 -0.24055E-03 -0.13362E-05 1689 0.176E-02 0.116E-01
DAV: 71 -0.242892119012E+04 -0.32279E-03 -0.80784E-05 2148 0.251E-02 0.118E-01
DAV: 72 -0.242892105821E+04 0.13191E-03 -0.56248E-05 2022 0.136E-02 0.125E-01
DAV: 73 -0.242892132084E+04 -0.26263E-03 -0.45932E-06 1536 0.193E-02 0.124E-01
DAV: 74 -0.242892218239E+04 -0.86155E-03 -0.25938E-04 2571 0.619E-02 0.135E-01
DAV: 75 -0.242892273794E+04 -0.55555E-03 -0.58363E-04 2040 0.399E-02 0.154E-01
DAV: 76 -0.242892285330E+04 -0.11536E-03 -0.23653E-04 1986 0.165E-02 0.169E-01
DAV: 77 -0.242892282844E+04 0.24860E-04 -0.62345E-06 1185 0.311E-03 0.165E-01
DAV: 78 -0.242892276541E+04 0.63031E-04 -0.88833E-07 1050 0.406E-03 0.164E-01
DAV: 79 -0.242892287464E+04 -0.10923E-03 -0.53874E-06 1383 0.754E-03 0.161E-01
DAV: 80 -0.242892315714E+04 -0.28250E-03 -0.22692E-05 1725 0.163E-02 0.162E-01
DAV: 81 -0.242892330861E+04 -0.15147E-03 -0.37285E-05 1914 0.102E-02 0.164E-01
DAV: 82 -0.242892354669E+04 -0.23808E-03 -0.68795E-06 1437 0.139E-02 0.167E-01
DAV: 83 -0.242892352509E+04 0.21597E-04 -0.29775E-05 1662 0.511E-03 0.172E-01
DAV: 84 -0.242892348384E+04 0.41249E-04 -0.42261E-07 978 0.237E-03 0.172E-01
DAV: 85 -0.242892347498E+04 0.88626E-05 -0.57557E-07 933 0.103E-03
123 F= -.24289235E+04 E0= -.24289329E+04 d E =-.264425E-02
curvature: -0.39 expect dE=-0.577E-03 dE for cont linesearch -0.132E-03
ZBRENT: increasing intervall
opt : 0.4420 next Energy= -2428.923923 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892324287E+04 0.24097E-03 -0.25022E-02 1716 0.194E-01 0.187E-01
DAV: 2 -0.242892172384E+04 0.15190E-02 -0.53756E-03 2481 0.117E-01 0.121E-01
DAV: 3 -0.242892116482E+04 0.55902E-03 -0.48869E-03 2040 0.733E-02 0.106E-01
DAV: 4 -0.242892033692E+04 0.82791E-03 -0.92459E-04 2238 0.547E-02 0.787E-02
DAV: 5 -0.242892037656E+04 -0.39641E-04 -0.46571E-04 1950 0.206E-02 0.800E-02
DAV: 6 -0.242892175175E+04 -0.13752E-02 -0.57826E-04 2796 0.106E-01 0.769E-02
DAV: 7 -0.242892704378E+04 -0.52920E-02 -0.85042E-03 2760 0.283E-01 0.224E-01
DAV: 8 -0.242891956055E+04 0.74832E-02 -0.97505E-03 2823 0.380E-01 0.125E-01
DAV: 9 -0.242891253277E+04 0.70278E-02 -0.19886E-02 2661 0.274E-01 0.332E-01
DAV: 10 -0.242892012972E+04 -0.75970E-02 -0.14204E-02 2832 0.288E-01 0.918E-02
DAV: 11 -0.242891938813E+04 0.74160E-03 -0.12748E-03 2265 0.845E-02 0.119E-01
DAV: 12 -0.242891928297E+04 0.10515E-03 -0.48896E-04 2040 0.246E-02 0.128E-01
DAV: 13 -0.242891958989E+04 -0.30692E-03 -0.35405E-05 1950 0.232E-02 0.122E-01
DAV: 14 -0.242892064535E+04 -0.10555E-02 -0.54457E-04 2742 0.770E-02 0.101E-01
DAV: 15 -0.242892245606E+04 -0.18107E-02 -0.18961E-03 2580 0.136E-01 0.122E-01
DAV: 16 -0.242892248616E+04 -0.30096E-04 -0.22697E-03 1914 0.449E-02 0.158E-01
DAV: 17 -0.242892251189E+04 -0.25731E-04 -0.46108E-05 1950 0.674E-03 0.156E-01
DAV: 18 -0.242892251091E+04 0.98094E-06 -0.22696E-06 1077 0.158E-03
124 F= -.24289225E+04 E0= -.24289330E+04 d E =-.168018E-02
curvature: -1.32 expect dE=-0.261E-02 dE for cont linesearch -0.370E-04
ZBRENT: extrapolating
opt : 0.5242 next Energy= -2428.922530 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892247345E+04 0.38442E-04 -0.40812E-03 1752 0.776E-02 0.159E-01
DAV: 2 -0.242892106266E+04 0.14108E-02 -0.30891E-03 2805 0.101E-01 0.105E-01
DAV: 3 -0.242892035201E+04 0.71065E-03 -0.33634E-03 2058 0.705E-02 0.107E-01
DAV: 4 -0.242891946405E+04 0.88796E-03 -0.86262E-04 2292 0.549E-02 0.102E-01
DAV: 5 -0.242892139576E+04 -0.19317E-02 -0.84561E-04 2481 0.115E-01 0.878E-02
DAV: 6 -0.242892527161E+04 -0.38758E-02 -0.60026E-03 2598 0.236E-01 0.156E-01
DAV: 7 -0.242892225049E+04 0.30211E-02 -0.35000E-03 2247 0.168E-01 0.125E-01
DAV: 8 -0.242892010916E+04 0.21413E-02 -0.35392E-03 2751 0.143E-01 0.107E-01
DAV: 9 -0.242891572103E+04 0.43881E-02 -0.42712E-03 2553 0.189E-01 0.246E-01
DAV: 10 -0.242892149777E+04 -0.57767E-02 -0.65763E-03 2742 0.293E-01 0.874E-02
DAV: 11 -0.242892377211E+04 -0.22743E-02 -0.76358E-03 2067 0.129E-01 0.144E-01
DAV: 12 -0.242892685894E+04 -0.30868E-02 -0.27636E-03 2445 0.145E-01 0.217E-01
DAV: 13 -0.242892795638E+04 -0.10974E-02 -0.35422E-03 2013 0.651E-02 0.274E-01
DAV: 14 -0.242892787766E+04 0.78713E-04 -0.77608E-05 1950 0.900E-03 0.275E-01
DAV: 15 -0.242892769693E+04 0.18073E-03 -0.71426E-06 1284 0.671E-03 0.269E-01
DAV: 16 -0.242892908212E+04 -0.13852E-02 -0.14133E-04 2184 0.448E-02 0.270E-01
DAV: 17 -0.242893214103E+04 -0.30589E-02 -0.69883E-04 2319 0.855E-02 0.300E-01
DAV: 18 -0.242893199685E+04 0.14418E-03 -0.64629E-04 1896 0.210E-02 0.317E-01
DAV: 19 -0.242893257983E+04 -0.58298E-03 -0.21903E-05 1761 0.149E-02 0.324E-01
DAV: 20 -0.242893003526E+04 0.25446E-02 -0.17952E-04 2364 0.645E-02 0.291E-01
DAV: 21 -0.242892758290E+04 0.24524E-02 -0.10839E-03 2364 0.778E-02 0.241E-01
DAV: 22 -0.242892311502E+04 0.44679E-02 -0.24321E-03 2643 0.184E-01 0.159E-01
DAV: 23 -0.242892211635E+04 0.99866E-03 -0.62187E-03 2040 0.112E-01 0.105E-01
DAV: 24 -0.242892191799E+04 0.19836E-03 -0.11864E-03 2058 0.418E-02 0.109E-01
DAV: 25 -0.242892187378E+04 0.44214E-04 -0.62613E-05 1941 0.804E-03 0.109E-01
DAV: 26 -0.242892191462E+04 -0.40843E-04 -0.36138E-06 1104 0.278E-03 0.110E-01
DAV: 27 -0.242892223646E+04 -0.32184E-03 -0.14578E-05 1599 0.192E-02 0.115E-01
DAV: 28 -0.242892322074E+04 -0.98428E-03 -0.22226E-04 2292 0.556E-02 0.137E-01
DAV: 29 -0.242892316716E+04 0.53582E-04 -0.23587E-04 1869 0.128E-02 0.131E-01
DAV: 30 -0.242892363421E+04 -0.46706E-03 -0.40162E-05 2058 0.267E-02 0.138E-01
DAV: 31 -0.242892413338E+04 -0.49917E-03 -0.16088E-04 2238 0.297E-02 0.146E-01
DAV: 32 -0.242892418034E+04 -0.46957E-04 -0.10989E-04 1878 0.973E-03 0.145E-01
DAV: 33 -0.242892420337E+04 -0.23032E-04 -0.25842E-06 1068 0.217E-03 0.146E-01
DAV: 34 -0.242892398563E+04 0.21775E-03 -0.53831E-05 1968 0.921E-03 0.137E-01
DAV: 35 -0.242892286678E+04 0.11188E-02 -0.21862E-04 2283 0.535E-02 0.121E-01
DAV: 36 -0.242892242439E+04 0.44239E-03 -0.34803E-04 2040 0.282E-02 0.116E-01
DAV: 37 -0.242892277694E+04 -0.35255E-03 -0.72778E-05 2031 0.223E-02 0.118E-01
DAV: 38 -0.242892251262E+04 0.26432E-03 -0.18393E-04 2058 0.193E-02 0.134E-01
DAV: 39 -0.242892205481E+04 0.45781E-03 -0.47648E-05 2031 0.289E-02 0.135E-01
DAV: 40 -0.242892182012E+04 0.23470E-03 -0.15217E-04 2004 0.193E-02 0.129E-01
DAV: 41 -0.242892179045E+04 0.29660E-04 -0.47524E-05 1716 0.739E-03 0.126E-01
DAV: 42 -0.242892181120E+04 -0.20749E-04 -0.66166E-07 987 0.173E-03 0.126E-01
DAV: 43 -0.242892178032E+04 0.30882E-04 -0.11214E-05 1059 0.419E-03 0.120E-01
DAV: 44 -0.242892159363E+04 0.18669E-03 -0.28537E-06 1491 0.125E-02 0.121E-01
DAV: 45 -0.242892047346E+04 0.11202E-02 -0.25774E-04 2589 0.725E-02 0.130E-01
DAV: 46 -0.242892041193E+04 0.61535E-04 -0.50278E-04 1914 0.183E-02 0.120E-01
DAV: 47 -0.242892009800E+04 0.31393E-03 -0.10393E-05 1653 0.198E-02 0.127E-01
DAV: 48 -0.242891999527E+04 0.10273E-03 -0.51340E-05 1959 0.828E-03 0.127E-01
DAV: 49 -0.242892012140E+04 -0.12613E-03 -0.92703E-06 1464 0.793E-03 0.123E-01
DAV: 50 -0.242892010188E+04 0.19521E-04 -0.26074E-06 978 0.203E-03 0.124E-01
DAV: 51 -0.242892013732E+04 -0.35448E-04 -0.11777E-06 969 0.225E-03 0.122E-01
DAV: 52 -0.242891557144E+04 0.45659E-02 -0.10044E-03 2724 0.173E-01 0.287E-01
DAV: 53 -0.242891781320E+04 -0.22418E-02 -0.79691E-04 2058 0.694E-02 0.185E-01
DAV: 54 -0.242891923470E+04 -0.14215E-02 -0.42020E-04 2724 0.630E-02 0.137E-01
DAV: 55 -0.242891982698E+04 -0.59227E-03 -0.38034E-04 1995 0.333E-02 0.127E-01
DAV: 56 -0.242892116496E+04 -0.13380E-02 -0.30107E-04 2832 0.908E-02 0.104E-01
DAV: 57 -0.242892503692E+04 -0.38720E-02 -0.37751E-03 2652 0.239E-01 0.161E-01
DAV: 58 -0.242892678471E+04 -0.17478E-02 -0.74730E-03 2013 0.861E-02 0.237E-01
DAV: 59 -0.242892705452E+04 -0.26980E-03 -0.39748E-04 2031 0.216E-02 0.249E-01
DAV: 60 -0.242892864379E+04 -0.15893E-02 -0.16972E-04 2274 0.536E-02 0.263E-01
DAV: 61 -0.242892979683E+04 -0.11530E-02 -0.45492E-04 2121 0.385E-02 0.285E-01
DAV: 62 -0.242893214584E+04 -0.23490E-02 -0.31089E-04 2526 0.679E-02 0.318E-01
DAV: 63 -0.242893163798E+04 0.50786E-03 -0.67461E-04 1950 0.264E-02 0.340E-01
DAV: 64 -0.242893104919E+04 0.58879E-03 -0.26211E-05 1770 0.158E-02 0.334E-01
DAV: 65 -0.242893012091E+04 0.92827E-03 -0.11149E-04 2139 0.263E-02 0.315E-01
DAV: 66 -0.242892912139E+04 0.99952E-03 -0.16037E-04 2337 0.317E-02 0.293E-01
DAV: 67 -0.242892917058E+04 -0.49184E-04 -0.21158E-04 1878 0.140E-02 0.277E-01
DAV: 68 -0.242892946891E+04 -0.29833E-03 -0.36423E-06 1392 0.895E-03 0.279E-01
DAV: 69 -0.242892968406E+04 -0.21514E-03 -0.13269E-05 1500 0.729E-03 0.279E-01
DAV: 70 -0.242892997380E+04 -0.28975E-03 -0.77735E-06 1410 0.895E-03 0.280E-01
DAV: 71 -0.242892999403E+04 -0.20223E-04 -0.12870E-05 1248 0.350E-03 0.282E-01
DAV: 72 -0.242893136411E+04 -0.13701E-02 -0.79993E-05 2247 0.371E-02 0.298E-01
DAV: 73 -0.242893126975E+04 0.94358E-04 -0.10084E-04 1860 0.797E-03 0.307E-01
DAV: 74 -0.242893144477E+04 -0.17502E-03 -0.40846E-06 1266 0.486E-03 0.308E-01
DAV: 75 -0.242893148537E+04 -0.40607E-04 -0.30898E-06 1104 0.205E-03 0.309E-01
DAV: 76 -0.242893105392E+04 0.43146E-03 -0.29995E-06 1392 0.111E-02 0.304E-01
DAV: 77 -0.242893100088E+04 0.53038E-04 -0.12580E-05 1329 0.341E-03 0.301E-01
DAV: 78 -0.242893084798E+04 0.15290E-03 -0.14737E-06 1275 0.448E-03 0.299E-01
DAV: 79 -0.242893088536E+04 -0.37377E-04 -0.27056E-06 942 0.179E-03 0.299E-01
DAV: 80 -0.242893086705E+04 0.18308E-04 -0.41566E-07 897 0.793E-04 0.299E-01
DAV: 81 -0.242893088278E+04 -0.15727E-04 -0.11045E-07 897 0.500E-04 0.299E-01
DAV: 82 -0.242893083406E+04 0.48716E-04 -0.88611E-06 969 0.333E-03 0.293E-01
DAV: 83 -0.242893094886E+04 -0.11480E-03 -0.21693E-06 1194 0.342E-03 0.293E-01
DAV: 84 -0.242893090627E+04 0.42596E-04 -0.10075E-06 897 0.161E-03 0.292E-01
DAV: 85 -0.242893091987E+04 -0.13604E-04 -0.50052E-07 897 0.753E-04 0.292E-01
DAV: 86 -0.242893087145E+04 0.48419E-04 -0.41243E-07 897 0.158E-03 0.290E-01
DAV: 87 -0.242893102060E+04 -0.14915E-03 -0.71335E-07 1032 0.389E-03 0.292E-01
DAV: 88 -0.242893101341E+04 0.71905E-05 -0.90545E-07 897 0.785E-04
125 F= -.24289310E+04 E0= -.24289393E+04 d E =-.101827E-01
curvature: -0.67 expect dE=-0.309E-02 dE for cont linesearch -0.751E-04
ZBRENT: increasing intervall
opt : 0.6885 next Energy= -2428.931238 (dE=-0.104E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893053807E+04 0.48254E-03 -0.16307E-02 1716 0.156E-01 0.293E-01
DAV: 2 -0.242892546010E+04 0.50780E-02 -0.12903E-02 2697 0.191E-01 0.186E-01
DAV: 3 -0.242892411692E+04 0.13432E-02 -0.14396E-02 2067 0.118E-01 0.157E-01
DAV: 4 -0.242892256985E+04 0.15471E-02 -0.23570E-03 2067 0.854E-02 0.825E-02
DAV: 5 -0.242892008389E+04 0.24860E-02 -0.13238E-03 2607 0.140E-01 0.871E-02
DAV: 6 -0.242891337945E+04 0.67044E-02 -0.41536E-03 2346 0.219E-01 0.302E-01
DAV: 7 -0.242892655708E+04 -0.13178E-01 -0.20312E-02 2688 0.587E-01 0.158E-01
DAV: 8 -0.242893367382E+04 -0.71167E-02 -0.25193E-02 2022 0.181E-01 0.293E-01
DAV: 9 -0.242893392297E+04 -0.24915E-03 -0.40648E-03 1914 0.616E-02 0.325E-01
DAV: 10 -0.242893746645E+04 -0.35435E-02 -0.42158E-04 2490 0.760E-02 0.356E-01
DAV: 11 -0.242892906916E+04 0.83973E-02 -0.15902E-03 2634 0.193E-01 0.286E-01
DAV: 12 -0.242892528116E+04 0.37880E-02 -0.40140E-03 2382 0.137E-01 0.223E-01
DAV: 13 -0.242892089269E+04 0.43885E-02 -0.33239E-03 2418 0.222E-01 0.190E-01
DAV: 14 -0.242891727782E+04 0.36149E-02 -0.85286E-03 2337 0.218E-01 0.249E-01
DAV: 15 -0.242891842029E+04 -0.11425E-02 -0.65509E-03 1914 0.794E-02 0.171E-01
DAV: 16 -0.242891841385E+04 0.64412E-05 -0.10818E-04 2058 0.987E-03 0.173E-01
DAV: 17 -0.242891838173E+04 0.32116E-04 -0.34415E-06 1248 0.263E-03 0.174E-01
DAV: 18 -0.242891734115E+04 0.10406E-02 -0.57853E-05 2184 0.393E-02 0.216E-01
DAV: 19 -0.242891132933E+04 0.60118E-02 -0.14372E-03 2760 0.139E-01 0.412E-01
DAV: 20 -0.242891168181E+04 -0.35248E-03 -0.16627E-03 1923 0.326E-02 0.377E-01
DAV: 21 -0.242891132486E+04 0.35695E-03 -0.34097E-05 1959 0.786E-03 0.386E-01
DAV: 22 -0.242891182577E+04 -0.50091E-03 -0.16165E-05 1446 0.948E-03 0.372E-01
DAV: 23 -0.242891110785E+04 0.71792E-03 -0.22394E-05 1473 0.133E-02 0.391E-01
DAV: 24 -0.242891299317E+04 -0.18853E-02 -0.19266E-04 1815 0.369E-02 0.339E-01
DAV: 25 -0.242891338678E+04 -0.39361E-03 -0.99878E-05 1941 0.922E-03 0.333E-01
DAV: 26 -0.242891336338E+04 0.23407E-04 -0.75758E-06 1158 0.301E-03 0.336E-01
DAV: 27 -0.242891404534E+04 -0.68196E-03 -0.22812E-05 1527 0.142E-02 0.312E-01
DAV: 28 -0.242891787750E+04 -0.38322E-02 -0.14059E-03 2382 0.102E-01 0.180E-01
DAV: 29 -0.242891923943E+04 -0.13619E-02 -0.11231E-03 2040 0.549E-02 0.160E-01
DAV: 30 -0.242891915292E+04 0.86509E-04 -0.35995E-04 1941 0.212E-02 0.167E-01
DAV: 31 -0.242891927698E+04 -0.12405E-03 -0.72863E-06 1392 0.647E-03 0.163E-01
DAV: 32 -0.242891922776E+04 0.49214E-04 -0.22369E-06 1059 0.323E-03 0.165E-01
DAV: 33 -0.242891968393E+04 -0.45617E-03 -0.87091E-06 1617 0.217E-02 0.156E-01
DAV: 34 -0.242892159153E+04 -0.19076E-02 -0.46211E-04 2436 0.116E-01 0.154E-01
DAV: 35 -0.242892269432E+04 -0.11028E-02 -0.15288E-03 2094 0.727E-02 0.165E-01
DAV: 36 -0.242892269509E+04 -0.76802E-06 -0.69357E-04 1923 0.258E-02 0.156E-01
DAV: 37 -0.242892274231E+04 -0.47220E-04 -0.11050E-05 1509 0.437E-03 0.156E-01
DAV: 38 -0.242892288948E+04 -0.14717E-03 -0.22847E-06 1428 0.949E-03 0.156E-01
DAV: 39 -0.242892328213E+04 -0.39265E-03 -0.54499E-05 2067 0.267E-02 0.157E-01
DAV: 40 -0.242892351157E+04 -0.22944E-03 -0.12198E-04 1995 0.166E-02 0.157E-01
DAV: 41 -0.242892346847E+04 0.43099E-04 -0.34655E-05 1716 0.623E-03 0.155E-01
DAV: 42 -0.242892332636E+04 0.14211E-03 -0.25640E-06 1365 0.708E-03 0.153E-01
DAV: 43 -0.242892331722E+04 0.91407E-05 -0.10234E-05 1077 0.506E-03
126 F= -.24289233E+04 E0= -.24289333E+04 d E =-.248649E-02
curvature: -2.00 expect dE=-0.710E-02 dE for cont linesearch -0.185E-04
trial: gam= 1.91410 g(F)= 0.355E-02 g(S)= 0.000E+00 ort =-0.261E-03 (trialstep = 0.615E-01)
search vector abs. value= 0.297E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892480121E+04 -0.14748E-02 -0.84933E-03 2067 0.139E-01 0.162E-01
DAV: 2 -0.242892316029E+04 0.16409E-02 -0.39363E-03 2211 0.864E-02 0.114E-01
DAV: 3 -0.242892219779E+04 0.96250E-03 -0.24225E-03 2247 0.654E-02 0.100E-01
DAV: 4 -0.242892100629E+04 0.11915E-02 -0.14422E-03 2400 0.845E-02 0.789E-02
DAV: 5 -0.242891836768E+04 0.26386E-02 -0.87912E-04 2490 0.135E-01 0.137E-01
DAV: 6 -0.242892319761E+04 -0.48299E-02 -0.28328E-03 2661 0.274E-01 0.928E-02
DAV: 7 -0.242892524954E+04 -0.20519E-02 -0.60236E-03 2049 0.992E-02 0.142E-01
DAV: 8 -0.242893319015E+04 -0.79406E-02 -0.39482E-03 2886 0.260E-01 0.266E-01
DAV: 9 -0.242892469561E+04 0.84945E-02 -0.44983E-03 2463 0.261E-01 0.185E-01
DAV: 10 -0.242892086583E+04 0.38298E-02 -0.67127E-03 2760 0.210E-01 0.128E-01
DAV: 11 -0.242891843443E+04 0.24314E-02 -0.58828E-03 2355 0.162E-01 0.169E-01
DAV: 12 -0.242890993041E+04 0.85040E-02 -0.32911E-03 2508 0.218E-01 0.402E-01
DAV: 13 -0.242891229315E+04 -0.23627E-02 -0.61769E-03 1923 0.790E-02 0.337E-01
DAV: 14 -0.242891124834E+04 0.10448E-02 -0.18971E-04 2058 0.232E-02 0.357E-01
DAV: 15 -0.242891132787E+04 -0.79532E-04 -0.86160E-05 1941 0.826E-03 0.353E-01
DAV: 16 -0.242891747931E+04 -0.61514E-02 -0.43261E-03 2769 0.164E-01 0.166E-01
DAV: 17 -0.242891882275E+04 -0.13434E-02 -0.29917E-03 2004 0.580E-02 0.148E-01
DAV: 18 -0.242892074290E+04 -0.19202E-02 -0.65327E-04 2922 0.116E-01 0.998E-02
DAV: 19 -0.242892354977E+04 -0.28069E-02 -0.29722E-03 2598 0.186E-01 0.134E-01
DAV: 20 -0.242892518546E+04 -0.16357E-02 -0.61897E-03 2031 0.893E-02 0.215E-01
DAV: 21 -0.242892517362E+04 0.11843E-04 -0.44326E-04 1914 0.213E-02 0.226E-01
DAV: 22 -0.242892484148E+04 0.33214E-03 -0.28062E-06 1428 0.144E-02 0.222E-01
DAV: 23 -0.242892403710E+04 0.80438E-03 -0.11580E-04 2220 0.377E-02 0.208E-01
DAV: 24 -0.242891858980E+04 0.54473E-02 -0.36154E-03 2976 0.273E-01 0.203E-01
DAV: 25 -0.242891554433E+04 0.30455E-02 -0.10735E-02 2058 0.151E-01 0.270E-01
DAV: 26 -0.242891417827E+04 0.13661E-02 -0.34108E-03 2058 0.714E-02 0.293E-01
DAV: 27 -0.242891408247E+04 0.95802E-04 -0.16456E-04 1932 0.121E-02 0.291E-01
DAV: 28 -0.242891416539E+04 -0.82925E-04 -0.27327E-06 1194 0.284E-03 0.288E-01
DAV: 29 -0.242891401417E+04 0.15122E-03 0.21471E-06 1356 0.759E-03 0.294E-01
DAV: 30 -0.242891445466E+04 -0.44049E-03 -0.22934E-05 1851 0.182E-02 0.284E-01
DAV: 31 -0.242891347930E+04 0.97537E-03 -0.69393E-05 2004 0.223E-02 0.316E-01
DAV: 32 -0.242891229161E+04 0.11877E-02 -0.14628E-04 2130 0.250E-02 0.343E-01
DAV: 33 -0.242891232960E+04 -0.37989E-04 -0.70949E-05 1842 0.788E-03 0.337E-01
DAV: 34 -0.242891333749E+04 -0.10079E-02 -0.69651E-05 1716 0.217E-02 0.310E-01
DAV: 35 -0.242891628447E+04 -0.29470E-02 -0.91748E-04 2652 0.775E-02 0.217E-01
DAV: 36 -0.242891857352E+04 -0.22891E-02 -0.15402E-03 2445 0.899E-02 0.150E-01
DAV: 37 -0.242891884343E+04 -0.26991E-03 -0.11318E-03 1914 0.327E-02 0.166E-01
DAV: 38 -0.242891855485E+04 0.28858E-03 -0.14126E-05 1626 0.145E-02 0.181E-01
DAV: 39 -0.242891865367E+04 -0.98815E-04 -0.25090E-05 1869 0.160E-02 0.185E-01
DAV: 40 -0.242891854038E+04 0.11329E-03 -0.27538E-05 1725 0.775E-03 0.188E-01
DAV: 41 -0.242891844877E+04 0.91608E-04 -0.38072E-06 1293 0.423E-03 0.191E-01
DAV: 42 -0.242891859275E+04 -0.14398E-03 -0.25327E-06 1293 0.598E-03 0.185E-01
DAV: 43 -0.242891863697E+04 -0.44214E-04 -0.37318E-06 1005 0.262E-03 0.186E-01
DAV: 44 -0.242891864651E+04 -0.95445E-05 -0.10412E-05 978 0.350E-03
127 F= -.24289186E+04 E0= -.24289359E+04 d E =0.467071E-02
trial-energy change: 0.004671 1 .order -0.000119 -0.000188 -0.000050
step: 0.0838(harm= 0.0838) dis= 0.00054 next Energy= -2428.923445 (dE=-0.128E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891990553E+04 -0.12686E-02 -0.10669E-03 2040 0.731E-02 0.142E-01
DAV: 2 -0.242891802516E+04 0.18804E-02 -0.17280E-03 2724 0.867E-02 0.171E-01
DAV: 3 -0.242891931984E+04 -0.12947E-02 -0.51682E-04 2337 0.461E-02 0.159E-01
DAV: 4 -0.242892212984E+04 -0.28100E-02 -0.64705E-03 2850 0.175E-01 0.146E-01
DAV: 5 -0.242892219876E+04 -0.68918E-04 -0.30000E-03 1923 0.463E-02 0.197E-01
DAV: 6 -0.242892370092E+04 -0.15022E-02 -0.45416E-04 2724 0.757E-02 0.228E-01
DAV: 7 -0.242892257563E+04 0.11253E-02 -0.24724E-04 2544 0.538E-02 0.213E-01
DAV: 8 -0.242891900389E+04 0.35717E-02 -0.31360E-03 3075 0.179E-01 0.195E-01
DAV: 9 -0.242892164548E+04 -0.26416E-02 -0.10956E-03 2823 0.128E-01 0.164E-01
DAV: 10 -0.242892372149E+04 -0.20760E-02 -0.21919E-03 2958 0.120E-01 0.211E-01
DAV: 11 -0.242892888139E+04 -0.51599E-02 -0.48129E-03 2670 0.202E-01 0.336E-01
DAV: 12 -0.242893053575E+04 -0.16544E-02 -0.59868E-03 1995 0.776E-02 0.427E-01
DAV: 13 -0.242892908450E+04 0.14512E-02 -0.23269E-04 2202 0.391E-02 0.414E-01
DAV: 14 -0.242892881617E+04 0.26833E-03 -0.20719E-04 1941 0.150E-02 0.396E-01
DAV: 15 -0.242892880234E+04 0.13833E-04 -0.11644E-05 1212 0.357E-03 0.394E-01
DAV: 16 -0.242892671526E+04 0.20871E-02 -0.31568E-04 2634 0.629E-02 0.357E-01
DAV: 17 -0.242892412026E+04 0.25950E-02 -0.14517E-03 2562 0.102E-01 0.307E-01
DAV: 18 -0.242892265016E+04 0.14701E-02 -0.23248E-03 2283 0.889E-02 0.251E-01
DAV: 19 -0.242892242863E+04 0.22153E-03 -0.10322E-03 2031 0.375E-02 0.217E-01
DAV: 20 -0.242892216059E+04 0.26804E-03 -0.52454E-05 2112 0.164E-02 0.212E-01
DAV: 21 -0.242892218305E+04 -0.22456E-04 -0.36867E-05 1644 0.596E-03 0.206E-01
DAV: 22 -0.242892230891E+04 -0.12586E-03 -0.14239E-06 1311 0.675E-03 0.208E-01
DAV: 23 -0.242892254328E+04 -0.23437E-03 -0.50245E-05 1815 0.121E-02 0.221E-01
DAV: 24 -0.242892241759E+04 0.12569E-03 -0.88481E-05 2076 0.174E-02 0.244E-01
DAV: 25 -0.242892182619E+04 0.59141E-03 -0.17811E-04 2256 0.472E-02 0.275E-01
DAV: 26 -0.242892166892E+04 0.15727E-03 -0.22077E-04 1959 0.160E-02 0.272E-01
DAV: 27 -0.242892191864E+04 -0.24972E-03 -0.21217E-05 1779 0.137E-02 0.267E-01
DAV: 28 -0.242892205719E+04 -0.13856E-03 -0.22209E-05 1707 0.959E-03 0.266E-01
DAV: 29 -0.242892242166E+04 -0.36447E-03 -0.12398E-05 1635 0.247E-02 0.260E-01
DAV: 30 -0.242892284696E+04 -0.42529E-03 -0.12842E-04 2103 0.272E-02 0.261E-01
DAV: 31 -0.242892336536E+04 -0.51840E-03 -0.97631E-05 2202 0.341E-02 0.262E-01
DAV: 32 -0.242892314925E+04 0.21611E-03 -0.15132E-04 1977 0.170E-02 0.275E-01
DAV: 33 -0.242892311159E+04 0.37658E-04 -0.84995E-06 1428 0.315E-03 0.274E-01
DAV: 34 -0.242892262262E+04 0.48897E-03 -0.30267E-05 1986 0.260E-02 0.271E-01
DAV: 35 -0.242892363325E+04 -0.10106E-02 -0.53816E-05 2211 0.510E-02 0.279E-01
DAV: 36 -0.242892493353E+04 -0.13003E-02 -0.46636E-04 2427 0.662E-02 0.293E-01
DAV: 37 -0.242892354764E+04 0.13859E-02 -0.24543E-04 2463 0.663E-02 0.290E-01
DAV: 38 -0.242892309889E+04 0.44875E-03 -0.22357E-04 2103 0.239E-02 0.278E-01
DAV: 39 -0.242892273922E+04 0.35967E-03 -0.18334E-04 2004 0.187E-02 0.252E-01
DAV: 40 -0.242892072670E+04 0.20125E-02 -0.51916E-04 2913 0.104E-01 0.240E-01
DAV: 41 -0.242892100441E+04 -0.27770E-03 -0.77654E-04 1932 0.235E-02 0.208E-01
DAV: 42 -0.242892042149E+04 0.58292E-03 -0.50535E-05 2220 0.313E-02 0.217E-01
DAV: 43 -0.242892140484E+04 -0.98335E-03 -0.46603E-05 2202 0.551E-02 0.199E-01
DAV: 44 -0.242892189624E+04 -0.49140E-03 -0.20697E-04 2202 0.325E-02 0.192E-01
DAV: 45 -0.242892207502E+04 -0.17879E-03 -0.13862E-04 2013 0.150E-02 0.198E-01
DAV: 46 -0.242892203588E+04 0.39146E-04 -0.18405E-05 1365 0.483E-03 0.202E-01
DAV: 47 -0.242892273491E+04 -0.69903E-03 -0.52065E-05 2220 0.393E-02 0.208E-01
DAV: 48 -0.242892229123E+04 0.44368E-03 -0.27555E-05 1995 0.244E-02 0.210E-01
DAV: 49 -0.242892167570E+04 0.61553E-03 -0.10023E-04 2301 0.347E-02 0.205E-01
DAV: 50 -0.242892163726E+04 0.38431E-04 -0.92653E-05 1842 0.773E-03 0.196E-01
DAV: 51 -0.242892166850E+04 -0.31238E-04 -0.18337E-06 1077 0.171E-03 0.199E-01
DAV: 52 -0.242892228296E+04 -0.61446E-03 -0.40894E-05 2130 0.389E-02 0.191E-01
DAV: 53 -0.242891944817E+04 0.28348E-02 -0.49413E-04 2724 0.151E-01 0.232E-01
DAV: 54 -0.242891942496E+04 0.23218E-04 -0.12060E-03 1941 0.240E-02 0.206E-01
DAV: 55 -0.242891931443E+04 0.11053E-03 -0.23662E-05 1788 0.677E-03 0.207E-01
DAV: 56 -0.242891945437E+04 -0.13994E-03 -0.41949E-06 1338 0.655E-03 0.201E-01
DAV: 57 -0.242890519110E+04 0.14263E-01 -0.94499E-02 2958 0.643E-01 0.956E-01
DAV: 58 -0.242890723562E+04 -0.20445E-02 -0.29929E-02 1941 0.130E-01 0.102E+00
DAV: 59 -0.242890661847E+04 0.61715E-03 -0.42953E-04 2112 0.191E-02 0.102E+00
DAV: 60 -0.242890652238E+04 0.96095E-04 -0.73326E-06 1401 0.267E-03 0.102E+00
DAV: 61 -0.242890713015E+04 -0.60778E-03 -0.34400E-05 1383 0.692E-03 0.104E+00
DAV: 62 -0.242890193076E+04 0.51994E-02 -0.57686E-03 2364 0.837E-02 0.775E-01
DAV: 63 -0.242890438790E+04 -0.24571E-02 -0.12123E-03 1950 0.352E-02 0.885E-01
DAV: 64 -0.242890504504E+04 -0.65713E-03 -0.15551E-04 1698 0.147E-02 0.927E-01
DAV: 65 -0.242890973605E+04 -0.46910E-02 -0.21232E-03 2400 0.506E-02 0.109E+00
DAV: 66 -0.242890937942E+04 0.35662E-03 -0.15966E-04 1869 0.103E-02 0.110E+00
DAV: 67 -0.242890566613E+04 0.37133E-02 -0.31185E-01 2769 0.385E-01 0.362E-01
DAV: 68 -0.242890608617E+04 -0.42004E-03 -0.75700E-03 1932 0.739E-02 0.388E-01
DAV: 69 -0.242890440256E+04 0.16836E-02 -0.10450E-03 2382 0.419E-02 0.383E-01
DAV: 70 -0.242890435412E+04 0.48437E-04 -0.26444E-04 1932 0.172E-02 0.380E-01
DAV: 71 -0.242890379612E+04 0.55800E-03 -0.21325E-04 1608 0.149E-02 0.380E-01
DAV: 72 -0.242890190120E+04 0.18949E-02 -0.17904E-02 2760 0.108E-01 0.494E-01
DAV: 73 -0.242890184494E+04 0.56265E-04 -0.17080E-03 2013 0.336E-02 0.542E-01
DAV: 74 -0.242890177544E+04 0.69501E-04 -0.84109E-05 1905 0.914E-03 0.543E-01
DAV: 75 -0.242890194475E+04 -0.16932E-03 -0.37746E-04 1518 0.136E-02 0.580E-01
DAV: 76 -0.242890233530E+04 -0.39054E-03 -0.11213E-03 2103 0.266E-02 0.655E-01
DAV: 77 -0.242890272204E+04 -0.38674E-03 -0.43714E-02 2787 0.142E-01 0.381E-01
DAV: 78 -0.242890202391E+04 0.69813E-03 -0.14701E-02 2508 0.875E-02 0.512E-01
DAV: 79 -0.242890175746E+04 0.26646E-03 -0.13654E-04 1986 0.973E-03 0.505E-01
DAV: 80 -0.242890160112E+04 0.15633E-03 -0.31066E-03 2328 0.379E-02 0.430E-01
DAV: 81 -0.242890162727E+04 -0.26144E-04 -0.23019E-04 1905 0.114E-02 0.436E-01
DAV: 82 -0.242891100109E+04 -0.93738E-02 -0.67848E-02 3021 0.252E-01 0.343E-01
DAV: 83 -0.242891433565E+04 -0.33346E-02 -0.85927E-03 2013 0.956E-02 0.339E-01
DAV: 84 -0.242891297596E+04 0.13597E-02 -0.90371E-04 2004 0.411E-02 0.401E-01
DAV: 85 -0.242891292966E+04 0.46295E-04 -0.73267E-05 1878 0.767E-03 0.396E-01
DAV: 86 -0.242891366598E+04 -0.73632E-03 -0.35003E-05 1617 0.160E-02 0.383E-01
DAV: 87 -0.242891701832E+04 -0.33523E-02 -0.10004E-03 2670 0.840E-02 0.291E-01
DAV: 88 -0.242891862588E+04 -0.16076E-02 -0.95119E-04 2112 0.566E-02 0.243E-01
DAV: 89 -0.242891980892E+04 -0.11830E-02 -0.33381E-04 2337 0.570E-02 0.204E-01
DAV: 90 -0.242892005428E+04 -0.24536E-03 -0.44735E-04 2022 0.243E-02 0.211E-01
DAV: 91 -0.242892002735E+04 0.26931E-04 -0.14346E-05 1329 0.482E-03 0.212E-01
DAV: 92 -0.242892037733E+04 -0.34998E-03 -0.31533E-06 1554 0.178E-02 0.204E-01
DAV: 93 -0.242892068688E+04 -0.30955E-03 -0.82236E-05 1977 0.174E-02 0.205E-01
DAV: 94 -0.242892079959E+04 -0.11271E-03 -0.74166E-05 1896 0.966E-03 0.217E-01
DAV: 95 -0.242892080495E+04 -0.53664E-05 -0.28782E-06 1014 0.181E-03
128 F= -.24289208E+04 E0= -.24289345E+04 d E =0.251227E-02
curvature: -0.41 expect dE=-0.282E-02 dE for cont linesearch -0.192E-04
trial: gam= 0.89669 g(F)= 0.691E-02 g(S)= 0.000E+00 ort = 0.118E-02 (trialstep = 0.595E-01)
search vector abs. value= 0.329E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892116484E+04 -0.36526E-03 -0.11488E-02 1734 0.129E-01 0.219E-01
DAV: 2 -0.242891890323E+04 0.22616E-02 -0.49863E-03 2742 0.120E-01 0.172E-01
DAV: 3 -0.242891720114E+04 0.17021E-02 -0.35448E-03 2022 0.812E-02 0.202E-01
DAV: 4 -0.242891815616E+04 -0.95502E-03 -0.90132E-04 2013 0.389E-02 0.180E-01
DAV: 5 -0.242892105792E+04 -0.29018E-02 -0.27797E-03 2877 0.168E-01 0.110E-01
DAV: 6 -0.242892275377E+04 -0.16958E-02 -0.54972E-03 2040 0.104E-01 0.160E-01
DAV: 7 -0.242892306183E+04 -0.30806E-03 -0.10817E-03 1986 0.352E-02 0.186E-01
DAV: 8 -0.242892278241E+04 0.27942E-03 -0.47730E-05 2058 0.198E-02 0.201E-01
DAV: 9 -0.242892247929E+04 0.30312E-03 -0.50683E-05 1968 0.196E-02 0.207E-01
DAV: 10 -0.242892033978E+04 0.21395E-02 -0.60844E-04 2697 0.119E-01 0.233E-01
DAV: 11 -0.242892016442E+04 0.17536E-03 -0.14118E-03 1986 0.325E-02 0.214E-01
DAV: 12 -0.242891963443E+04 0.52998E-03 -0.24813E-05 1896 0.273E-02 0.239E-01
DAV: 13 -0.242892022835E+04 -0.59392E-03 -0.53856E-04 2112 0.425E-02 0.152E-01
DAV: 14 -0.242892307381E+04 -0.28455E-02 -0.15262E-03 2256 0.174E-01 0.114E-01
DAV: 15 -0.242892871230E+04 -0.56385E-02 -0.54160E-03 2238 0.232E-01 0.245E-01
DAV: 16 -0.242892846237E+04 0.24993E-03 -0.51140E-03 1914 0.667E-02 0.208E-01
DAV: 17 -0.242892684228E+04 0.16201E-02 -0.14731E-04 2247 0.542E-02 0.183E-01
DAV: 18 -0.242892670266E+04 0.13961E-03 -0.18417E-04 1896 0.122E-02 0.180E-01
DAV: 19 -0.242892549529E+04 0.12074E-02 -0.10733E-04 2319 0.466E-02 0.161E-01
DAV: 20 -0.242892328301E+04 0.22123E-02 -0.84557E-04 2319 0.976E-02 0.122E-01
DAV: 21 -0.242892208554E+04 0.11975E-02 -0.13361E-03 2139 0.743E-02 0.113E-01
DAV: 22 -0.242892217159E+04 -0.86048E-04 -0.80951E-04 1878 0.271E-02 0.121E-01
DAV: 23 -0.242892222994E+04 -0.58355E-04 -0.82938E-06 1437 0.440E-03 0.123E-01
DAV: 24 -0.242892182899E+04 0.40095E-03 -0.17650E-05 1725 0.234E-02 0.119E-01
DAV: 25 -0.242892160165E+04 0.22734E-03 -0.58940E-05 2049 0.142E-02 0.116E-01
DAV: 26 -0.242892148207E+04 0.11958E-03 -0.27531E-05 1797 0.880E-03 0.115E-01
DAV: 27 -0.242892149559E+04 -0.13518E-04 -0.17482E-05 1284 0.435E-03 0.117E-01
DAV: 28 -0.242892055396E+04 0.94163E-03 -0.78259E-05 2301 0.548E-02 0.126E-01
DAV: 29 -0.242891892996E+04 0.16240E-02 -0.50969E-04 2346 0.759E-02 0.173E-01
DAV: 30 -0.242891925644E+04 -0.32649E-03 -0.44321E-04 1914 0.220E-02 0.153E-01
DAV: 31 -0.242891956235E+04 -0.30590E-03 -0.25303E-05 1725 0.178E-02 0.143E-01
DAV: 32 -0.242892008913E+04 -0.52678E-03 -0.12679E-04 2211 0.318E-02 0.128E-01
DAV: 33 -0.242892111386E+04 -0.10247E-02 -0.14115E-04 2625 0.650E-02 0.104E-01
DAV: 34 -0.242892288992E+04 -0.17761E-02 -0.80201E-04 2436 0.124E-01 0.101E-01
DAV: 35 -0.242892336533E+04 -0.47540E-03 -0.20714E-03 1986 0.418E-02 0.123E-01
DAV: 36 -0.242892366854E+04 -0.30322E-03 -0.18143E-05 1698 0.176E-02 0.125E-01
DAV: 37 -0.242892358425E+04 0.84292E-04 -0.56176E-05 1914 0.836E-03 0.129E-01
DAV: 38 -0.242892347792E+04 0.10633E-03 -0.16200E-06 1383 0.603E-03 0.129E-01
DAV: 39 -0.242892321248E+04 0.26544E-03 -0.10616E-05 1536 0.150E-02 0.129E-01
DAV: 40 -0.242892264206E+04 0.57042E-03 -0.78728E-05 2148 0.340E-02 0.129E-01
DAV: 41 -0.242892213534E+04 0.50671E-03 -0.18304E-04 2229 0.338E-02 0.129E-01
DAV: 42 -0.242892207792E+04 0.57422E-04 -0.18535E-04 1914 0.137E-02 0.118E-01
DAV: 43 -0.242892172837E+04 0.34955E-03 -0.13854E-05 1752 0.221E-02 0.121E-01
DAV: 44 -0.242892092561E+04 0.80276E-03 -0.18335E-04 2364 0.499E-02 0.132E-01
DAV: 45 -0.242892048179E+04 0.44382E-03 -0.32048E-04 2013 0.307E-02 0.139E-01
DAV: 46 -0.242892051999E+04 -0.38202E-04 -0.13330E-04 1887 0.113E-02 0.131E-01
DAV: 47 -0.242892144756E+04 -0.92757E-03 -0.11211E-04 2454 0.589E-02 0.115E-01
DAV: 48 -0.242892174117E+04 -0.29361E-03 -0.36710E-04 2013 0.223E-02 0.123E-01
DAV: 49 -0.242892141557E+04 0.32560E-03 -0.62173E-05 2040 0.216E-02 0.133E-01
DAV: 50 -0.242892146998E+04 -0.54405E-04 -0.12932E-05 1365 0.449E-03 0.129E-01
DAV: 51 -0.242892146847E+04 0.15039E-05 -0.20016E-06 924 0.131E-03
129 F= -.24289215E+04 E0= -.24289339E+04 d E =-.663519E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000664 1 .order -0.000415 -0.000474 -0.000357
step: 0.2381(harm= 0.2400) dis= 0.00139 next Energy= -2428.921761 (dE=-0.956E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892180641E+04 -0.33643E-03 -0.10405E-01 1704 0.388E-01 0.227E-01
DAV: 2 -0.242892029543E+04 0.15110E-02 -0.72507E-03 2373 0.127E-01 0.157E-01
DAV: 3 -0.242891895114E+04 0.13443E-02 -0.47936E-03 2031 0.864E-02 0.182E-01
DAV: 4 -0.242891848372E+04 0.46742E-03 -0.76228E-04 1986 0.327E-02 0.185E-01
DAV: 5 -0.242891878776E+04 -0.30404E-03 -0.84977E-05 2004 0.117E-02 0.174E-01
DAV: 6 -0.242892171812E+04 -0.29304E-02 -0.26917E-03 2949 0.168E-01 0.136E-01
DAV: 7 -0.242892282344E+04 -0.11053E-02 -0.41962E-03 2031 0.782E-02 0.154E-01
DAV: 8 -0.242892324559E+04 -0.42215E-03 -0.51617E-04 2058 0.330E-02 0.156E-01
DAV: 9 -0.242892325677E+04 -0.11178E-04 -0.68896E-05 1896 0.814E-03 0.156E-01
DAV: 10 -0.242892329997E+04 -0.43200E-04 -0.36047E-06 1239 0.398E-03 0.156E-01
DAV: 11 -0.242892349410E+04 -0.19413E-03 -0.28456E-05 1806 0.141E-02 0.159E-01
DAV: 12 -0.242892262236E+04 0.87173E-03 -0.26086E-04 2544 0.577E-02 0.155E-01
DAV: 13 -0.242891497471E+04 0.76477E-02 -0.11776E-02 2949 0.344E-01 0.419E-01
DAV: 14 -0.242892124066E+04 -0.62659E-02 -0.10615E-02 2778 0.271E-01 0.123E-01
DAV: 15 -0.242892288129E+04 -0.16406E-02 -0.59878E-03 2337 0.118E-01 0.103E-01
DAV: 16 -0.242892277806E+04 0.10324E-03 -0.87415E-04 1977 0.366E-02 0.101E-01
DAV: 17 -0.242892270443E+04 0.73623E-04 -0.23659E-04 2049 0.188E-02 0.103E-01
DAV: 18 -0.242892269688E+04 0.75554E-05 -0.18886E-05 1275 0.522E-03
130 F= -.24289227E+04 E0= -.24289340E+04 d E =-.189192E-02
curvature: -0.50 expect dE=-0.573E-03 dE for cont linesearch -0.355E-04
ZBRENT: extrapolating
opt : 0.2997 next Energy= -2428.922744 (dE=-0.194E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892303618E+04 -0.33175E-03 -0.12183E-02 1878 0.137E-01 0.108E-01
DAV: 2 -0.242892230881E+04 0.72737E-03 -0.11834E-03 2355 0.584E-02 0.804E-02
DAV: 3 -0.242892175302E+04 0.55579E-03 -0.95448E-04 2283 0.467E-02 0.802E-02
DAV: 4 -0.242892114044E+04 0.61257E-03 -0.51268E-04 2274 0.480E-02 0.806E-02
DAV: 5 -0.242892281047E+04 -0.16700E-02 -0.79517E-04 2490 0.120E-01 0.802E-02
DAV: 6 -0.242892571538E+04 -0.29049E-02 -0.43180E-03 2481 0.187E-01 0.140E-01
DAV: 7 -0.242892218829E+04 0.35271E-02 -0.30324E-03 2526 0.218E-01 0.984E-02
DAV: 8 -0.242891707860E+04 0.51097E-02 -0.73061E-03 2733 0.240E-01 0.250E-01
DAV: 9 -0.242892326421E+04 -0.61856E-02 -0.56737E-03 2868 0.338E-01 0.828E-02
DAV: 10 -0.242892570298E+04 -0.24388E-02 -0.65343E-03 2139 0.123E-01 0.144E-01
DAV: 11 -0.242893150927E+04 -0.58063E-02 -0.38817E-03 2616 0.222E-01 0.249E-01
DAV: 12 -0.242893058652E+04 0.92275E-03 -0.55969E-03 1932 0.756E-02 0.287E-01
DAV: 13 -0.242893112633E+04 -0.53980E-03 -0.18964E-04 2076 0.203E-02 0.293E-01
DAV: 14 -0.242893148177E+04 -0.35544E-03 -0.55740E-05 2013 0.126E-02 0.301E-01
DAV: 15 -0.242893384060E+04 -0.23588E-02 -0.17598E-04 2436 0.612E-02 0.319E-01
DAV: 16 -0.242893532021E+04 -0.14796E-02 -0.42520E-04 2076 0.375E-02 0.330E-01
DAV: 17 -0.242893513486E+04 0.18536E-03 -0.19100E-04 1860 0.135E-02 0.336E-01
DAV: 18 -0.242893532418E+04 -0.18933E-03 -0.41466E-06 1293 0.474E-03 0.338E-01
DAV: 19 -0.242893403478E+04 0.12894E-02 -0.55739E-05 2076 0.292E-02 0.319E-01
DAV: 20 -0.242892842144E+04 0.56133E-02 -0.48906E-03 2868 0.180E-01 0.226E-01
DAV: 21 -0.242892695239E+04 0.14690E-02 -0.63164E-03 2031 0.116E-01 0.227E-01
DAV: 22 -0.242892644655E+04 0.50584E-03 -0.14433E-03 2031 0.562E-02 0.262E-01
DAV: 23 -0.242892590819E+04 0.53836E-03 -0.30274E-04 2256 0.395E-02 0.268E-01
DAV: 24 -0.242892517357E+04 0.73462E-03 -0.11423E-04 2319 0.438E-02 0.262E-01
DAV: 25 -0.242892360994E+04 0.15636E-02 -0.40264E-04 2535 0.942E-02 0.236E-01
DAV: 26 -0.242891747249E+04 0.61374E-02 -0.34409E-03 2526 0.272E-01 0.281E-01
DAV: 27 -0.242891693371E+04 0.53877E-03 -0.86522E-03 1950 0.815E-02 0.323E-01
DAV: 28 -0.242891799541E+04 -0.10617E-02 -0.31726E-04 2049 0.325E-02 0.301E-01
DAV: 29 -0.242891549317E+04 0.25022E-02 -0.22915E-04 2337 0.599E-02 0.374E-01
DAV: 30 -0.242891526599E+04 0.22718E-03 -0.18611E-04 1995 0.104E-02 0.373E-01
DAV: 31 -0.242891525492E+04 0.11076E-04 -0.36812E-06 1266 0.211E-03 0.373E-01
DAV: 32 -0.242891516025E+04 0.94663E-04 -0.20219E-06 1086 0.306E-03 0.377E-01
DAV: 33 -0.242891557305E+04 -0.41280E-03 -0.19943E-05 1518 0.126E-02 0.358E-01
DAV: 34 -0.242891860680E+04 -0.30337E-02 -0.11040E-03 2922 0.973E-02 0.256E-01
DAV: 35 -0.242891972353E+04 -0.11167E-02 -0.12868E-03 2040 0.468E-02 0.234E-01
DAV: 36 -0.242892000759E+04 -0.28406E-03 -0.19034E-04 2031 0.157E-02 0.223E-01
DAV: 37 -0.242892017785E+04 -0.17026E-03 -0.25374E-05 1752 0.110E-02 0.214E-01
DAV: 38 -0.242892164872E+04 -0.14709E-02 -0.43724E-04 2859 0.103E-01 0.176E-01
DAV: 39 -0.242892236429E+04 -0.71557E-03 -0.15060E-03 2022 0.612E-02 0.167E-01
DAV: 40 -0.242892245368E+04 -0.89387E-04 -0.51385E-04 1896 0.225E-02 0.143E-01
DAV: 41 -0.242892250694E+04 -0.53259E-04 -0.85270E-06 1500 0.353E-03 0.149E-01
DAV: 42 -0.242892248817E+04 0.18763E-04 -0.45919E-05 1815 0.127E-02 0.157E-01
DAV: 43 -0.242892248047E+04 0.76973E-05 -0.21841E-05 1347 0.505E-03
131 F= -.24289225E+04 E0= -.24289346E+04 d E =-.167552E-02
curvature: -0.66 expect dE=-0.120E-02 dE for cont linesearch -0.231E-05
trial: gam= 0.37370 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.339E-03 (trialstep = 0.108E+00)
search vector abs. value= 0.666E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892271485E+04 -0.22668E-03 -0.61268E-03 1734 0.945E-02 0.163E-01
DAV: 2 -0.242892193536E+04 0.77949E-03 -0.81420E-04 2139 0.430E-02 0.933E-02
DAV: 3 -0.242892083798E+04 0.10974E-02 -0.52046E-04 2355 0.662E-02 0.106E-01
DAV: 4 -0.242892114837E+04 -0.31039E-03 -0.37013E-04 1923 0.224E-02 0.108E-01
DAV: 5 -0.242892163644E+04 -0.48806E-03 -0.62652E-04 2535 0.491E-02 0.877E-02
DAV: 6 -0.242892292957E+04 -0.12931E-02 -0.90336E-04 2436 0.985E-02 0.102E-01
DAV: 7 -0.242892632329E+04 -0.33937E-02 -0.31598E-03 2454 0.203E-01 0.186E-01
DAV: 8 -0.242892249975E+04 0.38235E-02 -0.38415E-03 2463 0.218E-01 0.154E-01
DAV: 9 -0.242892228646E+04 0.21329E-03 -0.22597E-03 1986 0.416E-02 0.121E-01
DAV: 10 -0.242892240852E+04 -0.12206E-03 -0.12882E-04 1968 0.133E-02 0.117E-01
DAV: 11 -0.242892086298E+04 0.15455E-02 -0.26028E-04 2589 0.997E-02 0.162E-01
DAV: 12 -0.242891915532E+04 0.17077E-02 -0.12695E-03 2283 0.816E-02 0.225E-01
DAV: 13 -0.242892217887E+04 -0.30235E-02 -0.12686E-03 2526 0.172E-01 0.105E-01
DAV: 14 -0.242892256383E+04 -0.38496E-03 -0.12108E-03 1959 0.274E-02 0.118E-01
DAV: 15 -0.242892300058E+04 -0.43675E-03 -0.44464E-05 1914 0.339E-02 0.112E-01
DAV: 16 -0.242892379586E+04 -0.79528E-03 -0.24974E-04 2391 0.590E-02 0.110E-01
DAV: 17 -0.242892464037E+04 -0.84451E-03 -0.66233E-04 2193 0.569E-02 0.131E-01
DAV: 18 -0.242892441169E+04 0.22867E-03 -0.41219E-04 1968 0.239E-02 0.141E-01
DAV: 19 -0.242892438908E+04 0.22614E-04 -0.16819E-05 1563 0.393E-03 0.139E-01
DAV: 20 -0.242892438580E+04 0.32774E-05 -0.15782E-06 996 0.128E-03
132 F= -.24289244E+04 E0= -.24289341E+04 d E =-.190533E-02
trial-energy change: -0.001905 1 .order -0.000179 -0.000209 -0.000150
step: 0.3781(harm= 0.3781) dis= 0.00099 next Energy= -2428.922848 (dE=-0.368E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892462883E+04 -0.23975E-03 -0.38754E-02 1716 0.237E-01 0.145E-01
DAV: 2 -0.242892346418E+04 0.11646E-02 -0.27538E-03 2535 0.951E-02 0.948E-02
DAV: 3 -0.242892291829E+04 0.54589E-03 -0.30346E-03 2076 0.686E-02 0.928E-02
DAV: 4 -0.242892230683E+04 0.61147E-03 -0.86467E-04 2238 0.523E-02 0.662E-02
DAV: 5 -0.242892190442E+04 0.40241E-03 -0.42166E-04 2049 0.365E-02 0.695E-02
DAV: 6 -0.242892258912E+04 -0.68470E-03 -0.25310E-04 2211 0.492E-02 0.759E-02
DAV: 7 -0.242892672517E+04 -0.41361E-02 -0.44853E-03 2751 0.291E-01 0.137E-01
DAV: 8 -0.242892189640E+04 0.48288E-02 -0.41595E-03 2643 0.315E-01 0.916E-02
DAV: 9 -0.242891926631E+04 0.26301E-02 -0.56662E-03 2472 0.147E-01 0.181E-01
DAV: 10 -0.242892269243E+04 -0.34261E-02 -0.20178E-03 2778 0.206E-01 0.669E-02
DAV: 11 -0.242892201627E+04 0.67616E-03 -0.64664E-04 2301 0.702E-02 0.857E-02
DAV: 12 -0.242892428220E+04 -0.22659E-02 -0.15127E-03 2778 0.184E-01 0.962E-02
DAV: 13 -0.242892699113E+04 -0.27089E-02 -0.52712E-03 2256 0.148E-01 0.178E-01
DAV: 14 -0.242892743182E+04 -0.44069E-03 -0.31735E-03 1923 0.532E-02 0.218E-01
DAV: 15 -0.242892772842E+04 -0.29660E-03 -0.30638E-05 1806 0.135E-02 0.219E-01
DAV: 16 -0.242892770916E+04 0.19255E-04 -0.30177E-05 1716 0.501E-03 0.225E-01
DAV: 17 -0.242892764449E+04 0.64676E-04 -0.12273E-06 1104 0.295E-03 0.225E-01
DAV: 18 -0.242892876132E+04 -0.11168E-02 -0.79189E-05 2193 0.422E-02 0.234E-01
DAV: 19 -0.242893043029E+04 -0.16690E-02 -0.39235E-04 2310 0.576E-02 0.253E-01
DAV: 20 -0.242893245949E+04 -0.20292E-02 -0.67341E-04 2310 0.644E-02 0.287E-01
DAV: 21 -0.242893029583E+04 0.21637E-02 -0.48283E-04 2202 0.618E-02 0.267E-01
DAV: 22 -0.242892752667E+04 0.27692E-02 -0.11026E-03 2715 0.969E-02 0.216E-01
DAV: 23 -0.242892461228E+04 0.29144E-02 -0.19728E-03 2436 0.139E-01 0.161E-01
DAV: 24 -0.242892431701E+04 0.29527E-03 -0.27863E-03 2031 0.588E-02 0.116E-01
DAV: 25 -0.242892392353E+04 0.39348E-03 -0.11147E-04 2256 0.305E-02 0.109E-01
DAV: 26 -0.242892365116E+04 0.27237E-03 -0.12792E-04 2085 0.237E-02 0.105E-01
DAV: 27 -0.242892311136E+04 0.53980E-03 -0.82475E-05 2355 0.414E-02 0.105E-01
DAV: 28 -0.242892221144E+04 0.89992E-03 -0.33892E-04 2310 0.686E-02 0.124E-01
DAV: 29 -0.242892185156E+04 0.35987E-03 -0.65556E-04 2049 0.373E-02 0.125E-01
DAV: 30 -0.242892173408E+04 0.11748E-03 -0.17178E-04 2013 0.163E-02 0.120E-01
DAV: 31 -0.242892169075E+04 0.43332E-04 -0.83025E-06 1338 0.411E-03 0.121E-01
DAV: 32 -0.242892190301E+04 -0.21226E-03 -0.57954E-06 1518 0.148E-02 0.110E-01
DAV: 33 -0.242892176067E+04 0.14234E-03 -0.97737E-07 1410 0.103E-02 0.113E-01
DAV: 34 -0.242892216171E+04 -0.40104E-03 -0.18268E-04 2094 0.295E-02 0.882E-02
DAV: 35 -0.242892209833E+04 0.63381E-04 -0.35175E-05 1779 0.864E-03 0.895E-02
DAV: 36 -0.242892204855E+04 0.49777E-04 -0.12205E-06 1284 0.365E-03 0.910E-02
DAV: 37 -0.242892217892E+04 -0.13037E-03 -0.11511E-06 1401 0.100E-02 0.878E-02
DAV: 38 -0.242892263356E+04 -0.45464E-03 -0.70600E-05 2157 0.348E-02 0.823E-02
DAV: 39 -0.242892268577E+04 -0.52206E-04 -0.10262E-04 1878 0.812E-03 0.849E-02
DAV: 40 -0.242892268734E+04 -0.15767E-05 -0.23028E-06 1194 0.158E-03
133 F= -.24289227E+04 E0= -.24289349E+04 d E =-.206869E-03
curvature: -0.65 expect dE=-0.897E-03 dE for cont linesearch -0.889E-04
ZBRENT: increasing intervall
opt : 0.9191 next Energy= -2428.922969 (dE=-0.489E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892259184E+04 0.93928E-04 -0.15499E-01 1704 0.475E-01 0.129E-01
DAV: 2 -0.242892226090E+04 0.33094E-03 -0.36946E-03 2085 0.827E-02 0.877E-02
DAV: 3 -0.242892165176E+04 0.60914E-03 -0.88852E-04 2022 0.534E-02 0.862E-02
DAV: 4 -0.242892170099E+04 -0.49229E-04 -0.36849E-04 1914 0.198E-02 0.873E-02
DAV: 5 -0.242892171900E+04 -0.18008E-04 -0.90567E-06 1347 0.528E-03 0.854E-02
DAV: 6 -0.242892276984E+04 -0.10508E-02 -0.15187E-03 2832 0.103E-01 0.122E-01
DAV: 7 -0.242892408815E+04 -0.13183E-02 -0.44100E-03 2067 0.960E-02 0.257E-01
DAV: 8 -0.242892370904E+04 0.37911E-03 -0.71671E-04 2022 0.380E-02 0.245E-01
DAV: 9 -0.242892612059E+04 -0.24116E-02 -0.10398E-03 3012 0.123E-01 0.398E-01
DAV: 10 -0.242893309440E+04 -0.69738E-02 -0.10072E-02 2634 0.228E-01 0.680E-01
DAV: 11 -0.242892520556E+04 0.78888E-02 -0.61213E-03 2841 0.229E-01 0.418E-01
DAV: 12 -0.242892241339E+04 0.27922E-02 -0.12429E-02 2481 0.189E-01 0.213E-01
DAV: 13 -0.242892200486E+04 0.40853E-03 -0.40702E-03 2049 0.849E-02 0.131E-01
DAV: 14 -0.242892126320E+04 0.74166E-03 -0.86327E-04 2445 0.647E-02 0.113E-01
DAV: 15 -0.242892108218E+04 0.18102E-03 -0.68717E-04 2031 0.318E-02 0.120E-01
DAV: 16 -0.242892147622E+04 -0.39405E-03 -0.52531E-05 2049 0.306E-02 0.100E-01
DAV: 17 -0.242892160263E+04 -0.12641E-03 -0.15206E-04 1977 0.141E-02 0.100E-01
DAV: 18 -0.242892198542E+04 -0.38279E-03 -0.54485E-05 2175 0.307E-02 0.965E-02
DAV: 19 -0.242892261290E+04 -0.62748E-03 -0.36862E-04 2589 0.598E-02 0.105E-01
DAV: 20 -0.242892278693E+04 -0.17403E-03 -0.52908E-04 1995 0.240E-02 0.122E-01
DAV: 21 -0.242892264388E+04 0.14305E-03 -0.16123E-05 1608 0.132E-02 0.116E-01
DAV: 22 -0.242892250905E+04 0.13483E-03 -0.12973E-04 1950 0.165E-02 0.976E-02
DAV: 23 -0.242892263366E+04 -0.12461E-03 -0.28262E-05 1842 0.115E-02 0.931E-02
DAV: 24 -0.242892282870E+04 -0.19504E-03 -0.35459E-05 1824 0.160E-02 0.877E-02
DAV: 25 -0.242892278045E+04 0.48250E-04 -0.15212E-05 1482 0.572E-03 0.906E-02
DAV: 26 -0.242892272738E+04 0.53072E-04 -0.11631E-06 1320 0.576E-03 0.898E-02
DAV: 27 -0.242892275276E+04 -0.25382E-04 -0.98160E-06 1041 0.337E-03 0.883E-02
DAV: 28 -0.242892268414E+04 0.68626E-04 -0.14871E-06 1248 0.545E-03 0.896E-02
DAV: 29 -0.242892276688E+04 -0.82742E-04 -0.49507E-07 1266 0.655E-03 0.892E-02
DAV: 30 -0.242892270674E+04 0.60140E-04 -0.21536E-07 1203 0.468E-03 0.906E-02
DAV: 31 -0.242892278340E+04 -0.76664E-04 0.16807E-07 1257 0.639E-03 0.897E-02
DAV: 32 -0.242892288914E+04 -0.10573E-03 -0.78287E-06 1437 0.956E-03 0.892E-02
DAV: 33 -0.242892306586E+04 -0.17672E-03 -0.28432E-05 1779 0.157E-02 0.883E-02
DAV: 34 -0.242892299120E+04 0.74657E-04 -0.18448E-05 1590 0.771E-03 0.898E-02
DAV: 35 -0.242892291490E+04 0.76301E-04 -0.34697E-06 1437 0.720E-03 0.881E-02
DAV: 36 -0.242892298934E+04 -0.74441E-04 -0.23089E-06 1338 0.647E-03 0.878E-02
DAV: 37 -0.242892287042E+04 0.11892E-03 0.53391E-07 1356 0.110E-02 0.880E-02
DAV: 38 -0.242892120255E+04 0.16679E-02 -0.58261E-04 2769 0.122E-01 0.127E-01
DAV: 39 -0.242892108936E+04 0.11319E-03 -0.13238E-03 1950 0.303E-02 0.122E-01
DAV: 40 -0.242892107917E+04 0.10193E-04 -0.45328E-05 1977 0.663E-03 0.122E-01
DAV: 41 -0.242892121974E+04 -0.14057E-03 -0.13196E-06 1401 0.904E-03 0.115E-01
DAV: 42 -0.242892147067E+04 -0.25093E-03 -0.34783E-05 1842 0.178E-02 0.106E-01
DAV: 43 -0.242892171159E+04 -0.24092E-03 -0.12152E-04 2166 0.215E-02 0.991E-02
DAV: 44 -0.242892178674E+04 -0.75151E-04 -0.89175E-05 1950 0.111E-02 0.998E-02
DAV: 45 -0.242892166680E+04 0.11994E-03 -0.48855E-06 1410 0.820E-03 0.106E-01
DAV: 46 -0.242892221532E+04 -0.54852E-03 -0.90655E-05 2400 0.447E-02 0.954E-02
DAV: 47 -0.242892148431E+04 0.73101E-03 -0.18665E-04 2454 0.538E-02 0.136E-01
DAV: 48 -0.242892151587E+04 -0.31560E-04 -0.79748E-05 1941 0.783E-03 0.132E-01
DAV: 49 -0.242892152271E+04 -0.68419E-05 -0.22238E-06 1176 0.178E-03
134 F= -.24289215E+04 E0= -.24289372E+04 d E =0.957765E-03
curvature: -2.05 expect dE=-0.726E-02 dE for cont linesearch -0.118E-04
trial: gam= 2.16970 g(F)= 0.353E-02 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.528E-01)
search vector abs. value= 0.340E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892162159E+04 -0.10572E-03 -0.71569E-03 1716 0.102E-01 0.134E-01
DAV: 2 -0.242892005100E+04 0.15706E-02 -0.26526E-03 2751 0.847E-02 0.159E-01
DAV: 3 -0.242892056255E+04 -0.51155E-03 -0.82553E-04 1959 0.284E-02 0.146E-01
DAV: 4 -0.242892239600E+04 -0.18335E-02 -0.44232E-03 2814 0.133E-01 0.106E-01
DAV: 5 -0.242892362157E+04 -0.12256E-02 -0.37401E-03 2040 0.948E-02 0.169E-01
DAV: 6 -0.242892360243E+04 0.19137E-04 -0.10237E-03 1932 0.320E-02 0.193E-01
DAV: 7 -0.242892396870E+04 -0.36627E-03 -0.28419E-05 1842 0.251E-02 0.202E-01
DAV: 8 -0.242892619581E+04 -0.22271E-02 -0.17079E-03 2886 0.125E-01 0.295E-01
DAV: 9 -0.242892225094E+04 0.39449E-02 -0.32820E-03 3138 0.214E-01 0.185E-01
DAV: 10 -0.242892171644E+04 0.53450E-03 -0.37065E-03 2049 0.693E-02 0.144E-01
DAV: 11 -0.242891779141E+04 0.39250E-02 -0.22240E-03 2985 0.168E-01 0.296E-01
DAV: 12 -0.242892037400E+04 -0.25826E-02 -0.17396E-03 2094 0.934E-02 0.151E-01
DAV: 13 -0.242892244711E+04 -0.20731E-02 -0.28173E-03 2940 0.144E-01 0.110E-01
DAV: 14 -0.242892202685E+04 0.42026E-03 -0.80425E-04 2022 0.482E-02 0.124E-01
DAV: 15 -0.242892235492E+04 -0.32806E-03 -0.11843E-04 1995 0.264E-02 0.111E-01
DAV: 16 -0.242892252305E+04 -0.16814E-03 -0.73080E-05 1941 0.150E-02 0.111E-01
DAV: 17 -0.242892253219E+04 -0.91369E-05 -0.36523E-05 1716 0.628E-03
135 F= -.24289225E+04 E0= -.24289357E+04 d E =-.100948E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001009 1 .order -0.000144 -0.000164 -0.000124
step: 0.2112(harm= 0.2164) dis= 0.00128 next Energy= -2428.921859 (dE=-0.336E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892271823E+04 -0.19518E-03 -0.64426E-02 1704 0.306E-01 0.130E-01
DAV: 2 -0.242892205964E+04 0.65859E-03 -0.23092E-03 2283 0.784E-02 0.104E-01
DAV: 3 -0.242892152030E+04 0.53934E-03 -0.14675E-03 2022 0.520E-02 0.104E-01
DAV: 4 -0.242892131412E+04 0.20617E-03 -0.25113E-04 2031 0.202E-02 0.104E-01
DAV: 5 -0.242892147703E+04 -0.16291E-03 -0.30194E-05 1833 0.890E-03 0.957E-02
DAV: 6 -0.242892309040E+04 -0.16134E-02 -0.17737E-03 2976 0.141E-01 0.876E-02
DAV: 7 -0.242892381223E+04 -0.72183E-03 -0.27945E-03 2031 0.642E-02 0.111E-01
DAV: 8 -0.242892417983E+04 -0.36760E-03 -0.35223E-04 2184 0.337E-02 0.116E-01
DAV: 9 -0.242892375187E+04 0.42796E-03 -0.16359E-04 2112 0.350E-02 0.115E-01
DAV: 10 -0.242892184664E+04 0.19052E-02 -0.11405E-03 2607 0.144E-01 0.145E-01
DAV: 11 -0.242892044771E+04 0.13989E-02 -0.26262E-03 2067 0.905E-02 0.200E-01
DAV: 12 -0.242892150193E+04 -0.10542E-02 -0.11447E-03 2067 0.583E-02 0.120E-01
DAV: 13 -0.242892362116E+04 -0.21192E-02 -0.13217E-03 2661 0.202E-01 0.688E-02
DAV: 14 -0.242892442819E+04 -0.80702E-03 -0.36442E-03 1995 0.593E-02 0.915E-02
DAV: 15 -0.242892447046E+04 -0.42273E-04 -0.31721E-04 1977 0.174E-02 0.104E-01
DAV: 16 -0.242892454720E+04 -0.76739E-04 -0.80956E-06 1464 0.591E-03 0.103E-01
DAV: 17 -0.242892547199E+04 -0.92479E-03 -0.19283E-04 2400 0.610E-02 0.114E-01
DAV: 18 -0.242892685602E+04 -0.13840E-02 -0.68295E-04 2346 0.778E-02 0.142E-01
DAV: 19 -0.242892655875E+04 0.29727E-03 -0.51745E-04 1932 0.262E-02 0.149E-01
DAV: 20 -0.242892668844E+04 -0.12968E-03 -0.30480E-05 1563 0.809E-03 0.150E-01
DAV: 21 -0.242892682812E+04 -0.13968E-03 -0.95746E-06 1410 0.769E-03 0.154E-01
DAV: 22 -0.242892627565E+04 0.55247E-03 -0.25297E-05 1752 0.270E-02 0.143E-01
DAV: 23 -0.242892542043E+04 0.85522E-03 -0.28770E-04 2337 0.497E-02 0.120E-01
DAV: 24 -0.242892488008E+04 0.54035E-03 -0.47257E-04 2202 0.423E-02 0.101E-01
DAV: 25 -0.242892451196E+04 0.36811E-03 -0.22057E-04 2166 0.324E-02 0.896E-02
DAV: 26 -0.242892452227E+04 -0.10304E-04 -0.11658E-04 1887 0.104E-02 0.883E-02
DAV: 27 -0.242892445361E+04 0.68654E-04 -0.13930E-06 1329 0.498E-03 0.872E-02
DAV: 28 -0.242892407850E+04 0.37512E-03 -0.40916E-05 1923 0.271E-02 0.827E-02
DAV: 29 -0.242892241941E+04 0.16591E-02 -0.85557E-04 2625 0.136E-01 0.942E-02
DAV: 30 -0.242892138726E+04 0.10321E-02 -0.24038E-03 2094 0.893E-02 0.122E-01
DAV: 31 -0.242892143739E+04 -0.50130E-04 -0.11674E-03 1896 0.334E-02 0.115E-01
DAV: 32 -0.242892134671E+04 0.90680E-04 -0.12879E-05 1572 0.597E-03 0.118E-01
DAV: 33 -0.242892168186E+04 -0.33515E-03 -0.83031E-06 1572 0.197E-02 0.103E-01
DAV: 34 -0.242892203417E+04 -0.35231E-03 -0.72602E-05 2112 0.246E-02 0.910E-02
DAV: 35 -0.242892250675E+04 -0.47258E-03 -0.12874E-04 2229 0.409E-02 0.785E-02
DAV: 36 -0.242892305526E+04 -0.54851E-03 -0.26767E-04 2337 0.555E-02 0.735E-02
DAV: 37 -0.242892365124E+04 -0.59598E-03 -0.52271E-04 2355 0.630E-02 0.755E-02
DAV: 38 -0.242892401948E+04 -0.36825E-03 -0.66477E-04 2049 0.383E-02 0.792E-02
DAV: 39 -0.242892447904E+04 -0.45956E-03 -0.48038E-05 2184 0.363E-02 0.854E-02
DAV: 40 -0.242892453162E+04 -0.52582E-04 -0.11705E-04 1941 0.945E-03 0.892E-02
DAV: 41 -0.242892512028E+04 -0.58865E-03 -0.61225E-05 2175 0.417E-02 0.997E-02
DAV: 42 -0.242892543696E+04 -0.31669E-03 -0.19323E-04 1986 0.223E-02 0.109E-01
DAV: 43 -0.242892551644E+04 -0.79479E-04 -0.80326E-05 1995 0.993E-03 0.114E-01
DAV: 44 -0.242892567883E+04 -0.16239E-03 -0.34575E-06 1473 0.941E-03 0.117E-01
DAV: 45 -0.242892571040E+04 -0.31566E-04 -0.94413E-06 1257 0.306E-03 0.118E-01
DAV: 46 -0.242892555136E+04 0.15904E-03 -0.28235E-06 1392 0.897E-03 0.116E-01
DAV: 47 -0.242892575576E+04 -0.20440E-03 -0.20552E-06 1428 0.128E-02 0.121E-01
DAV: 48 -0.242892572062E+04 0.35148E-04 -0.92285E-06 1104 0.306E-03 0.123E-01
DAV: 49 -0.242892573558E+04 -0.14962E-04 -0.13413E-06 951 0.138E-03 0.123E-01
DAV: 50 -0.242892572934E+04 0.62392E-05 -0.34373E-07 933 0.638E-04
136 F= -.24289257E+04 E0= -.24289349E+04 d E =-.420663E-02
curvature: -1.18 expect dE=-0.103E-01 dE for cont linesearch -0.122E-04
trial: gam= 1.62834 g(F)= 0.871E-02 g(S)= 0.000E+00 ort = 0.592E-03 (trialstep = 0.285E-01)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892590742E+04 -0.17184E-03 -0.65356E-03 1716 0.978E-02 0.126E-01
DAV: 2 -0.242892473687E+04 0.11705E-02 -0.21082E-03 2814 0.833E-02 0.910E-02
DAV: 3 -0.242892424229E+04 0.49458E-03 -0.25510E-03 2076 0.564E-02 0.805E-02
DAV: 4 -0.242892343995E+04 0.80235E-03 -0.49345E-04 2382 0.692E-02 0.549E-02
DAV: 5 -0.242892052864E+04 0.29113E-02 -0.14268E-03 2616 0.175E-01 0.144E-01
DAV: 6 -0.242892584081E+04 -0.53122E-02 -0.35500E-03 2769 0.374E-01 0.999E-02
DAV: 7 -0.242892536479E+04 0.47603E-03 -0.23352E-03 1995 0.687E-02 0.995E-02
DAV: 8 -0.242892535529E+04 0.94971E-05 -0.47470E-04 1977 0.231E-02 0.915E-02
DAV: 9 -0.242892602123E+04 -0.66594E-03 -0.18443E-04 2076 0.343E-02 0.111E-01
DAV: 10 -0.242892730686E+04 -0.12856E-02 -0.15308E-03 2616 0.862E-02 0.147E-01
DAV: 11 -0.242892745623E+04 -0.14938E-03 -0.96667E-04 1887 0.287E-02 0.167E-01
DAV: 12 -0.242892803271E+04 -0.57647E-03 -0.24811E-05 1752 0.242E-02 0.175E-01
DAV: 13 -0.242892699170E+04 0.10410E-02 -0.74756E-05 2067 0.445E-02 0.170E-01
DAV: 14 -0.242892212843E+04 0.48633E-02 -0.46342E-03 2670 0.293E-01 0.158E-01
DAV: 15 -0.242891945202E+04 0.26764E-02 -0.11291E-02 2112 0.179E-01 0.254E-01
DAV: 16 -0.242892237217E+04 -0.29201E-02 -0.38634E-03 2112 0.141E-01 0.934E-02
DAV: 17 -0.242892366658E+04 -0.12944E-02 -0.23460E-03 2409 0.114E-01 0.805E-02
DAV: 18 -0.242892366730E+04 -0.71857E-06 -0.99343E-04 1905 0.304E-02 0.980E-02
DAV: 19 -0.242892698329E+04 -0.33160E-02 -0.16962E-03 2697 0.230E-01 0.140E-01
DAV: 20 -0.242893108835E+04 -0.41051E-02 -0.62177E-03 2202 0.161E-01 0.215E-01
DAV: 21 -0.242893250038E+04 -0.14120E-02 -0.43506E-03 2022 0.698E-02 0.266E-01
DAV: 22 -0.242893529453E+04 -0.27942E-02 -0.43572E-04 2787 0.735E-02 0.299E-01
DAV: 23 -0.242893453762E+04 0.75691E-03 -0.24661E-04 2040 0.226E-02 0.305E-01
DAV: 24 -0.242893449305E+04 0.44574E-04 -0.43314E-05 1851 0.681E-03 0.302E-01
DAV: 25 -0.242893485335E+04 -0.36030E-03 -0.11435E-05 1428 0.953E-03 0.310E-01
DAV: 26 -0.242893437528E+04 0.47807E-03 -0.88518E-06 1482 0.114E-02 0.303E-01
DAV: 27 -0.242893425007E+04 0.12521E-03 -0.13203E-05 1419 0.426E-03 0.299E-01
DAV: 28 -0.242893154319E+04 0.27069E-02 -0.29249E-04 2616 0.731E-02 0.267E-01
DAV: 29 -0.242893060917E+04 0.93403E-03 -0.75393E-04 2013 0.380E-02 0.238E-01
DAV: 30 -0.242892771937E+04 0.28898E-02 -0.59416E-04 2823 0.106E-01 0.193E-01
DAV: 31 -0.242892718014E+04 0.53923E-03 -0.12053E-03 2031 0.404E-02 0.171E-01
DAV: 32 -0.242892655958E+04 0.62056E-03 -0.13005E-04 2337 0.345E-02 0.158E-01
DAV: 33 -0.242892629607E+04 0.26351E-03 -0.19503E-04 2040 0.211E-02 0.146E-01
DAV: 34 -0.242892593697E+04 0.35910E-03 -0.65928E-06 1536 0.202E-02 0.142E-01
DAV: 35 -0.242892500007E+04 0.93690E-03 -0.22786E-04 2310 0.571E-02 0.140E-01
DAV: 36 -0.242892447221E+04 0.52786E-03 -0.40257E-04 2094 0.425E-02 0.140E-01
DAV: 37 -0.242892459316E+04 -0.12095E-03 -0.23469E-04 1905 0.160E-02 0.124E-01
DAV: 38 -0.242892453736E+04 0.55801E-04 -0.59707E-06 1266 0.510E-03 0.126E-01
DAV: 39 -0.242892448963E+04 0.47728E-04 -0.30145E-06 1302 0.435E-03 0.127E-01
DAV: 40 -0.242892449307E+04 -0.34384E-05 -0.34446E-06 1005 0.188E-03
137 F= -.24289245E+04 E0= -.24289348E+04 d E =0.123627E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.001236 1 .order -0.000253 -0.000276 -0.000230
step: 0.1140(harm= 0.1732) dis= 0.00118 next Energy= -2428.926567 (dE=-0.838E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892496625E+04 -0.47662E-03 -0.58887E-02 1704 0.293E-01 0.146E-01
DAV: 2 -0.242892410813E+04 0.85812E-03 -0.31496E-03 2445 0.923E-02 0.995E-02
DAV: 3 -0.242892368010E+04 0.42803E-03 -0.27992E-03 2049 0.617E-02 0.893E-02
DAV: 4 -0.242892311509E+04 0.56501E-03 -0.63914E-04 2256 0.466E-02 0.698E-02
DAV: 5 -0.242892310337E+04 0.11720E-04 -0.35506E-04 1950 0.185E-02 0.712E-02
DAV: 6 -0.242892365956E+04 -0.55618E-03 -0.16123E-04 2454 0.505E-02 0.648E-02
DAV: 7 -0.242892577251E+04 -0.21130E-02 -0.39729E-03 2778 0.181E-01 0.137E-01
DAV: 8 -0.242892628988E+04 -0.51737E-03 -0.42401E-03 1914 0.574E-02 0.203E-01
DAV: 9 -0.242892595305E+04 0.33683E-03 -0.63223E-05 2112 0.200E-02 0.199E-01
DAV: 10 -0.242892578883E+04 0.16422E-03 -0.13622E-03 1977 0.473E-02 0.264E-01
DAV: 11 -0.242892550962E+04 0.27921E-03 -0.18719E-04 2049 0.195E-02 0.218E-01
DAV: 12 -0.242892563022E+04 -0.12060E-03 -0.30281E-05 1671 0.742E-03 0.230E-01
DAV: 13 -0.242892537723E+04 0.25299E-03 -0.85497E-05 1995 0.144E-02 0.182E-01
DAV: 14 -0.242892505111E+04 0.32612E-03 -0.42531E-03 2031 0.852E-02 0.328E-01
DAV: 15 -0.242892535848E+04 -0.30737E-03 -0.94135E-04 1950 0.344E-02 0.376E-01
DAV: 16 -0.242892539534E+04 -0.36861E-04 -0.17027E-04 1977 0.176E-02 0.304E-01
DAV: 17 -0.242892540863E+04 -0.13284E-04 -0.42627E-04 2004 0.223E-02 0.211E-01
DAV: 18 -0.242892536719E+04 0.41434E-04 -0.76853E-05 2076 0.130E-02 0.228E-01
DAV: 19 -0.242892533518E+04 0.32008E-04 -0.18007E-04 2049 0.185E-02 0.229E-01
DAV: 20 -0.242892531804E+04 0.17141E-04 -0.98724E-05 2004 0.143E-02 0.245E-01
DAV: 21 -0.242892526091E+04 0.57134E-04 -0.25255E-05 1752 0.746E-03 0.247E-01
DAV: 22 -0.242892535333E+04 -0.92416E-04 -0.13881E-05 1257 0.427E-03 0.257E-01
DAV: 23 -0.242892598665E+04 -0.63332E-03 -0.40404E-04 1941 0.244E-02 0.321E-01
DAV: 24 -0.242892544136E+04 0.54529E-03 -0.58956E-05 2292 0.396E-02 0.321E-01
DAV: 25 -0.242892345856E+04 0.19828E-02 -0.10206E-03 2787 0.117E-01 0.319E-01
DAV: 26 -0.242892347529E+04 -0.16735E-04 -0.10719E-03 2040 0.432E-02 0.353E-01
DAV: 27 -0.242892351355E+04 -0.38255E-04 -0.18403E-04 1959 0.140E-02 0.346E-01
DAV: 28 -0.242892349195E+04 0.21597E-04 -0.84698E-06 1302 0.441E-03 0.335E-01
DAV: 29 -0.242892360223E+04 -0.11027E-03 -0.59938E-05 1995 0.198E-02 0.304E-01
DAV: 30 -0.242892409813E+04 -0.49590E-03 -0.10993E-03 2112 0.970E-02 0.166E-01
DAV: 31 -0.242892442133E+04 -0.32320E-03 -0.20776E-03 2049 0.520E-02 0.948E-02
DAV: 32 -0.242892562515E+04 -0.12038E-02 -0.47399E-04 2364 0.820E-02 0.107E-01
DAV: 33 -0.242892569076E+04 -0.65610E-04 -0.65722E-04 1932 0.225E-02 0.115E-01
DAV: 34 -0.242892632167E+04 -0.63090E-03 -0.92536E-05 2211 0.332E-02 0.126E-01
DAV: 35 -0.242892557592E+04 0.74575E-03 -0.84978E-05 2175 0.395E-02 0.113E-01
DAV: 36 -0.242892416960E+04 0.14063E-02 -0.69293E-04 2247 0.938E-02 0.135E-01
DAV: 37 -0.242892394891E+04 0.22068E-03 -0.73898E-04 2058 0.305E-02 0.146E-01
DAV: 38 -0.242892393803E+04 0.10887E-04 -0.11754E-04 1860 0.110E-02 0.133E-01
DAV: 39 -0.242892364031E+04 0.29772E-03 -0.38802E-05 1986 0.249E-02 0.157E-01
DAV: 40 -0.242892304888E+04 0.59143E-03 -0.19582E-04 2202 0.476E-02 0.208E-01
DAV: 41 -0.242892253702E+04 0.51186E-03 -0.27771E-04 2094 0.396E-02 0.253E-01
DAV: 42 -0.242892256361E+04 -0.26595E-04 -0.20881E-04 1869 0.138E-02 0.233E-01
DAV: 43 -0.242892247961E+04 0.84004E-04 -0.43705E-06 1401 0.586E-03 0.241E-01
DAV: 44 -0.242892247876E+04 0.85069E-06 -0.31641E-06 1041 0.155E-03
138 F= -.24289225E+04 E0= -.24289386E+04 d E =0.325058E-02
curvature: -0.75 expect dE=-0.175E-02 dE for cont linesearch -0.955E-04
ZBRENT: increasing intervall
opt : 0.2851 next Energy= -2428.922321 (dE= 0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892233282E+04 0.14679E-03 -0.23554E-01 1704 0.586E-01 0.276E-01
DAV: 2 -0.242891986904E+04 0.24638E-02 -0.99572E-03 2292 0.145E-01 0.266E-01
DAV: 3 -0.242891861587E+04 0.12532E-02 -0.35007E-03 2013 0.656E-02 0.260E-01
DAV: 4 -0.242891872034E+04 -0.10447E-03 -0.18021E-04 1905 0.138E-02 0.250E-01
DAV: 5 -0.242892097480E+04 -0.22545E-02 -0.10040E-03 2922 0.798E-02 0.202E-01
DAV: 6 -0.242892331728E+04 -0.23425E-02 -0.29580E-03 2670 0.133E-01 0.190E-01
DAV: 7 -0.242892483716E+04 -0.15199E-02 -0.27447E-03 2184 0.108E-01 0.203E-01
DAV: 8 -0.242892580847E+04 -0.97132E-03 -0.13419E-03 2166 0.691E-02 0.232E-01
DAV: 9 -0.242892620108E+04 -0.39261E-03 -0.42378E-04 2058 0.308E-02 0.251E-01
DAV: 10 -0.242892610274E+04 0.98338E-04 -0.70581E-05 1977 0.104E-02 0.257E-01
DAV: 11 -0.242892688895E+04 -0.78620E-03 -0.56884E-05 2211 0.447E-02 0.266E-01
DAV: 12 -0.242892486622E+04 0.20227E-02 -0.34568E-04 2652 0.117E-01 0.240E-01
DAV: 13 -0.242892460154E+04 0.26468E-03 -0.91213E-04 1995 0.293E-02 0.230E-01
DAV: 14 -0.242891168694E+04 0.12915E-01 -0.53074E-03 2922 0.380E-01 0.452E-01
DAV: 15 -0.242891378374E+04 -0.20968E-02 -0.97247E-03 1923 0.752E-02 0.372E-01
DAV: 16 -0.242891368312E+04 0.10062E-03 -0.23513E-04 2094 0.149E-02 0.376E-01
DAV: 17 -0.242891344954E+04 0.23358E-03 -0.13162E-05 1473 0.527E-03 0.378E-01
DAV: 18 -0.242891202566E+04 0.14239E-02 -0.11497E-04 2049 0.259E-02 0.399E-01
DAV: 19 -0.242891327437E+04 -0.12487E-02 -0.28210E-04 2094 0.255E-02 0.385E-01
DAV: 20 -0.242891492381E+04 -0.16494E-02 -0.45207E-04 2337 0.356E-02 0.363E-01
DAV: 21 -0.242891559554E+04 -0.67173E-03 -0.23524E-04 2031 0.184E-02 0.356E-01
DAV: 22 -0.242891721819E+04 -0.16227E-02 -0.17824E-04 2211 0.333E-02 0.311E-01
DAV: 23 -0.242892216182E+04 -0.49436E-02 -0.31331E-03 2769 0.174E-01 0.150E-01
DAV: 24 -0.242892421433E+04 -0.20525E-02 -0.42764E-03 2247 0.120E-01 0.184E-01
DAV: 25 -0.242892455185E+04 -0.33752E-03 -0.21591E-03 1914 0.447E-02 0.185E-01
DAV: 26 -0.242892417377E+04 0.37808E-03 -0.20496E-05 1851 0.276E-02 0.185E-01
DAV: 27 -0.242892285608E+04 0.13177E-02 -0.38277E-04 2517 0.806E-02 0.194E-01
DAV: 28 -0.242892358647E+04 -0.73039E-03 -0.30794E-04 2058 0.428E-02 0.177E-01
DAV: 29 -0.242892355865E+04 0.27815E-04 -0.51199E-05 1788 0.856E-03 0.180E-01
DAV: 30 -0.242892357277E+04 -0.14118E-04 -0.82125E-06 1176 0.317E-03 0.183E-01
DAV: 31 -0.242892368496E+04 -0.11219E-03 -0.24681E-06 1419 0.825E-03 0.179E-01
DAV: 32 -0.242892441607E+04 -0.73111E-03 -0.28436E-04 2355 0.623E-02 0.143E-01
DAV: 33 -0.242892681526E+04 -0.23992E-02 -0.17357E-03 2454 0.168E-01 0.153E-01
DAV: 34 -0.242892998970E+04 -0.31744E-02 -0.45829E-03 2283 0.145E-01 0.234E-01
DAV: 35 -0.242892984307E+04 0.14663E-03 -0.28315E-03 1923 0.517E-02 0.222E-01
DAV: 36 -0.242892982628E+04 0.16797E-04 -0.57322E-05 2004 0.701E-03 0.224E-01
DAV: 37 -0.242892987092E+04 -0.44647E-04 -0.11014E-06 1095 0.233E-03 0.226E-01
DAV: 38 -0.242893005994E+04 -0.18901E-03 -0.42750E-06 1374 0.766E-03 0.231E-01
DAV: 39 -0.242892995957E+04 0.10036E-03 -0.32861E-05 1860 0.665E-03 0.235E-01
DAV: 40 -0.242892865372E+04 0.13058E-02 -0.11388E-04 2256 0.487E-02 0.221E-01
DAV: 41 -0.242892574742E+04 0.29063E-02 -0.13079E-03 2454 0.138E-01 0.202E-01
DAV: 42 -0.242892556876E+04 0.17866E-03 -0.19493E-03 2004 0.416E-02 0.183E-01
DAV: 43 -0.242892576727E+04 -0.19851E-03 -0.13431E-04 2031 0.166E-02 0.181E-01
DAV: 44 -0.242892548083E+04 0.28644E-03 -0.67595E-05 2013 0.246E-02 0.194E-01
DAV: 45 -0.242892552661E+04 -0.45775E-04 -0.37527E-04 2031 0.272E-02 0.246E-01
DAV: 46 -0.242892553291E+04 -0.62991E-05 -0.72830E-05 1860 0.824E-03
139 F= -.24289255E+04 E0= -.24289367E+04 d E =0.196432E-03
curvature: 1.24 expect dE= 0.585E-02 dE for cont linesearch 0.699E-05
trial: gam= 0.36599 g(F)= 0.471E-02 g(S)= 0.000E+00 ort = 0.753E-03 (trialstep = 0.798E-01)
search vector abs. value= 0.188E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892551023E+04 0.16374E-04 -0.97835E-03 1959 0.125E-01 0.284E-01
DAV: 2 -0.242892318857E+04 0.23217E-02 -0.10293E-02 2193 0.146E-01 0.154E-01
DAV: 3 -0.242892203613E+04 0.11524E-02 -0.75016E-03 2013 0.932E-02 0.191E-01
DAV: 4 -0.242892065305E+04 0.13831E-02 -0.19207E-03 2139 0.574E-02 0.188E-01
DAV: 5 -0.242892305785E+04 -0.24048E-02 -0.87782E-04 2436 0.958E-02 0.117E-01
DAV: 6 -0.242892486130E+04 -0.18034E-02 -0.37156E-03 2562 0.139E-01 0.105E-01
DAV: 7 -0.242892598709E+04 -0.11258E-02 -0.33065E-03 2067 0.787E-02 0.142E-01
DAV: 8 -0.242892606119E+04 -0.74096E-04 -0.46060E-04 1923 0.210E-02 0.148E-01
DAV: 9 -0.242892629133E+04 -0.23015E-03 -0.15223E-05 1635 0.137E-02 0.146E-01
DAV: 10 -0.242892809981E+04 -0.18085E-02 -0.59372E-04 2391 0.905E-02 0.168E-01
DAV: 11 -0.242892430030E+04 0.37995E-02 -0.15468E-03 2580 0.203E-01 0.155E-01
DAV: 12 -0.242891796876E+04 0.63315E-02 -0.71296E-03 2445 0.238E-01 0.379E-01
DAV: 13 -0.242891477701E+04 0.31917E-02 -0.77542E-03 2058 0.103E-01 0.453E-01
DAV: 14 -0.242891695742E+04 -0.21804E-02 -0.14491E-03 2058 0.510E-02 0.359E-01
DAV: 15 -0.242891721391E+04 -0.25649E-03 -0.16621E-04 1932 0.121E-02 0.364E-01
DAV: 16 -0.242891753802E+04 -0.32411E-03 -0.10573E-04 1995 0.121E-02 0.374E-01
DAV: 17 -0.242891738428E+04 0.15373E-03 -0.13564E-05 1347 0.545E-03 0.386E-01
DAV: 18 -0.242891762636E+04 -0.24208E-03 -0.24448E-05 1617 0.726E-03 0.363E-01
DAV: 19 -0.242891828073E+04 -0.65436E-03 -0.48631E-04 2040 0.261E-02 0.295E-01
DAV: 20 -0.242891859809E+04 -0.31737E-03 -0.50652E-05 1959 0.987E-03 0.287E-01
DAV: 21 -0.242891921917E+04 -0.62107E-03 -0.20737E-05 1590 0.154E-02 0.262E-01
DAV: 22 -0.242892158058E+04 -0.23614E-02 -0.84217E-04 2742 0.833E-02 0.170E-01
DAV: 23 -0.242892333224E+04 -0.17517E-02 -0.23728E-03 2373 0.893E-02 0.160E-01
DAV: 24 -0.242892364328E+04 -0.31104E-03 -0.94541E-04 1968 0.326E-02 0.177E-01
DAV: 25 -0.242892367426E+04 -0.30982E-04 -0.26325E-05 1662 0.529E-03 0.185E-01
DAV: 26 -0.242892402552E+04 -0.35126E-03 -0.23615E-05 1977 0.227E-02 0.169E-01
DAV: 27 -0.242892468862E+04 -0.66310E-03 -0.21900E-04 2247 0.430E-02 0.167E-01
DAV: 28 -0.242892471051E+04 -0.21891E-04 -0.20232E-04 1932 0.129E-02 0.176E-01
DAV: 29 -0.242892475994E+04 -0.49433E-04 -0.70217E-06 1311 0.368E-03 0.179E-01
DAV: 30 -0.242892476039E+04 -0.44264E-06 -0.21102E-06 1014 0.163E-03
140 F= -.24289248E+04 E0= -.24289372E+04 d E =0.772520E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000773 1 .order -0.000351 -0.000398 -0.000304
step: 0.3193(harm= 0.3384) dis= 0.00142 next Energy= -2428.926377 (dE=-0.844E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892522584E+04 -0.46590E-03 -0.88681E-02 1704 0.359E-01 0.208E-01
DAV: 2 -0.242892357641E+04 0.16494E-02 -0.67491E-03 2508 0.121E-01 0.158E-01
DAV: 3 -0.242892236919E+04 0.12072E-02 -0.44543E-03 2022 0.790E-02 0.159E-01
DAV: 4 -0.242892167365E+04 0.69555E-03 -0.69941E-04 2040 0.364E-02 0.170E-01
DAV: 5 -0.242892317097E+04 -0.14973E-02 -0.29564E-04 2463 0.532E-02 0.127E-01
DAV: 6 -0.242892533634E+04 -0.21654E-02 -0.24837E-03 2634 0.142E-01 0.114E-01
DAV: 7 -0.242892682603E+04 -0.14897E-02 -0.37445E-03 2040 0.963E-02 0.152E-01
DAV: 8 -0.242892721706E+04 -0.39103E-03 -0.96517E-04 2040 0.354E-02 0.155E-01
DAV: 9 -0.242892742401E+04 -0.20695E-03 -0.33553E-05 1923 0.116E-02 0.158E-01
DAV: 10 -0.242892658992E+04 0.83409E-03 -0.11859E-04 2247 0.439E-02 0.155E-01
DAV: 11 -0.242892453394E+04 0.20560E-02 -0.92483E-04 2418 0.116E-01 0.165E-01
DAV: 12 -0.242891800918E+04 0.65248E-02 -0.41348E-03 2526 0.228E-01 0.371E-01
DAV: 13 -0.242892428481E+04 -0.62756E-02 -0.53489E-03 2283 0.216E-01 0.115E-01
DAV: 14 -0.242892576568E+04 -0.14809E-02 -0.24940E-03 2463 0.902E-02 0.109E-01
DAV: 15 -0.242892619416E+04 -0.42848E-03 -0.93554E-04 2013 0.359E-02 0.127E-01
DAV: 16 -0.242892622247E+04 -0.28306E-04 -0.71151E-05 1941 0.940E-03 0.130E-01
DAV: 17 -0.242892693752E+04 -0.71506E-03 -0.63547E-05 2193 0.426E-02 0.131E-01
DAV: 18 -0.242892907227E+04 -0.21347E-02 -0.81991E-04 2616 0.113E-01 0.164E-01
DAV: 19 -0.242892903971E+04 0.32554E-04 -0.11360E-03 1914 0.272E-02 0.189E-01
DAV: 20 -0.242892909105E+04 -0.51335E-04 -0.21898E-05 1770 0.509E-03 0.188E-01
DAV: 21 -0.242892919436E+04 -0.10332E-03 -0.23792E-06 1275 0.487E-03 0.189E-01
DAV: 22 -0.242892912702E+04 0.67338E-04 -0.24547E-06 1041 0.304E-03 0.189E-01
DAV: 23 -0.242892918460E+04 -0.57579E-04 -0.48689E-07 1005 0.278E-03 0.190E-01
DAV: 24 -0.242892913176E+04 0.52845E-04 -0.21610E-05 1473 0.550E-03 0.195E-01
DAV: 25 -0.242892945767E+04 -0.32591E-03 -0.69315E-06 1491 0.142E-02 0.196E-01
DAV: 26 -0.242892937557E+04 0.82097E-04 -0.20979E-05 1599 0.582E-03 0.202E-01
DAV: 27 -0.242892938075E+04 -0.51798E-05 -0.13288E-05 1311 0.379E-03
141 F= -.24289294E+04 E0= -.24289385E+04 d E =-.384784E-02
curvature: -0.63 expect dE=-0.116E-02 dE for cont linesearch -0.251E-03
ZBRENT: increasing intervall
opt : 0.7982 next Energy= -2428.930166 (dE=-0.463E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892904580E+04 0.32978E-03 -0.35476E-01 1704 0.718E-01 0.284E-01
DAV: 2 -0.242892676292E+04 0.22829E-02 -0.16802E-02 2274 0.184E-01 0.190E-01
DAV: 3 -0.242892571125E+04 0.10517E-02 -0.11260E-02 2040 0.108E-01 0.142E-01
DAV: 4 -0.242892428269E+04 0.14286E-02 -0.17580E-03 2067 0.775E-02 0.101E-01
DAV: 5 -0.242892302482E+04 0.12579E-02 -0.11792E-03 2040 0.676E-02 0.117E-01
DAV: 6 -0.242892590997E+04 -0.28852E-02 -0.12355E-03 2463 0.152E-01 0.105E-01
DAV: 7 -0.242892959383E+04 -0.36839E-02 -0.62488E-03 2463 0.192E-01 0.159E-01
DAV: 8 -0.242892838657E+04 0.12073E-02 -0.33024E-03 2004 0.779E-02 0.160E-01
DAV: 9 -0.242892722332E+04 0.11633E-02 -0.70881E-04 2607 0.669E-02 0.133E-01
DAV: 10 -0.242892454664E+04 0.26767E-02 -0.37279E-03 2877 0.188E-01 0.165E-01
DAV: 11 -0.242892452899E+04 0.17652E-04 -0.47092E-03 1950 0.709E-02 0.228E-01
DAV: 12 -0.242892477428E+04 -0.24530E-03 -0.14873E-04 2049 0.159E-02 0.240E-01
DAV: 13 -0.242892489938E+04 -0.12510E-03 -0.20906E-05 1671 0.894E-03 0.240E-01
DAV: 14 -0.242892458867E+04 0.31072E-03 -0.15061E-05 1635 0.147E-02 0.240E-01
DAV: 15 -0.242892607629E+04 -0.14876E-02 -0.19113E-04 2643 0.862E-02 0.224E-01
DAV: 16 -0.242892821426E+04 -0.21380E-02 -0.19776E-03 2499 0.136E-01 0.221E-01
DAV: 17 -0.242892711081E+04 0.11034E-02 -0.11064E-03 2076 0.744E-02 0.197E-01
DAV: 18 -0.242892449894E+04 0.26119E-02 -0.20711E-03 2949 0.161E-01 0.233E-01
DAV: 19 -0.242891490097E+04 0.95980E-02 -0.76887E-03 2643 0.271E-01 0.483E-01
DAV: 20 -0.242891221764E+04 0.26833E-02 -0.97854E-03 1977 0.101E-01 0.536E-01
DAV: 21 -0.242891193132E+04 0.28632E-03 -0.40554E-04 2031 0.196E-02 0.541E-01
DAV: 22 -0.242891295168E+04 -0.10204E-02 -0.68050E-05 1572 0.163E-02 0.525E-01
DAV: 23 -0.242891580613E+04 -0.28544E-02 -0.54644E-04 2400 0.472E-02 0.476E-01
DAV: 24 -0.242891617464E+04 -0.36852E-03 -0.23760E-04 1923 0.132E-02 0.470E-01
DAV: 25 -0.242891794131E+04 -0.17667E-02 -0.10338E-04 1860 0.274E-02 0.440E-01
DAV: 26 -0.242891707391E+04 0.86741E-03 -0.64357E-05 1761 0.237E-02 0.474E-01
DAV: 27 -0.242891670520E+04 0.36870E-03 -0.29116E-05 1743 0.584E-03 0.474E-01
DAV: 28 -0.242891660020E+04 0.10500E-03 -0.16338E-05 1212 0.494E-03 0.481E-01
DAV: 29 -0.242891642775E+04 0.17245E-03 -0.13972E-05 1428 0.665E-03 0.489E-01
DAV: 30 -0.242891617106E+04 0.25669E-03 -0.58937E-04 2076 0.350E-02 0.436E-01
DAV: 31 -0.242891368378E+04 0.24873E-02 -0.24769E-03 1995 0.531E-02 0.425E-01
DAV: 32 -0.242891564896E+04 -0.19652E-02 -0.14140E-03 2436 0.617E-02 0.378E-01
DAV: 33 -0.242891754045E+04 -0.18915E-02 -0.58700E-04 2076 0.432E-02 0.331E-01
DAV: 34 -0.242891724171E+04 0.29874E-03 -0.26139E-04 1932 0.172E-02 0.350E-01
DAV: 35 -0.242891633646E+04 0.90525E-03 -0.60375E-05 1851 0.207E-02 0.374E-01
DAV: 36 -0.242891759058E+04 -0.12541E-02 -0.23147E-04 2058 0.251E-02 0.323E-01
DAV: 37 -0.242891947760E+04 -0.18870E-02 -0.22180E-04 2193 0.428E-02 0.259E-01
DAV: 38 -0.242892211748E+04 -0.26399E-02 -0.92644E-04 2418 0.908E-02 0.171E-01
DAV: 39 -0.242892468586E+04 -0.25684E-02 -0.19613E-03 2418 0.134E-01 0.129E-01
DAV: 40 -0.242892556663E+04 -0.88077E-03 -0.29545E-03 2022 0.607E-02 0.152E-01
DAV: 41 -0.242892563628E+04 -0.69651E-04 -0.12665E-04 1977 0.109E-02 0.156E-01
DAV: 42 -0.242892554297E+04 0.93304E-04 -0.82869E-07 1185 0.524E-03 0.156E-01
DAV: 43 -0.242892541281E+04 0.13017E-03 -0.21866E-04 1887 0.176E-02 0.135E-01
DAV: 44 -0.242892522665E+04 0.18616E-03 -0.13417E-05 1554 0.108E-02 0.136E-01
DAV: 45 -0.242892539799E+04 -0.17135E-03 -0.58527E-05 1977 0.109E-02 0.131E-01
DAV: 46 -0.242892639276E+04 -0.99476E-03 -0.87295E-05 2256 0.521E-02 0.135E-01
DAV: 47 -0.242892599197E+04 0.40078E-03 -0.47777E-05 1941 0.233E-02 0.134E-01
DAV: 48 -0.242892607076E+04 -0.78783E-04 -0.14541E-05 1392 0.563E-03 0.134E-01
DAV: 49 -0.242892604101E+04 0.29748E-04 -0.36526E-06 1005 0.249E-03 0.134E-01
DAV: 50 -0.242892609314E+04 -0.52131E-04 -0.77115E-07 996 0.275E-03 0.134E-01
DAV: 51 -0.242892611044E+04 -0.17305E-04 -0.11320E-06 951 0.120E-03 0.135E-01
DAV: 52 -0.242892738142E+04 -0.12710E-02 -0.15242E-04 2589 0.703E-02 0.144E-01
DAV: 53 -0.242892751775E+04 -0.13633E-03 -0.43620E-04 1914 0.168E-02 0.155E-01
DAV: 54 -0.242892728209E+04 0.23566E-03 -0.77122E-06 1482 0.120E-02 0.153E-01
DAV: 55 -0.242892720389E+04 0.78203E-04 -0.77693E-05 1860 0.107E-02 0.149E-01
DAV: 56 -0.242892654700E+04 0.65689E-03 -0.46976E-05 2121 0.346E-02 0.146E-01
DAV: 57 -0.242892603369E+04 0.51331E-03 -0.47858E-04 2301 0.402E-02 0.144E-01
DAV: 58 -0.242892552303E+04 0.51066E-03 -0.13747E-04 2112 0.312E-02 0.140E-01
DAV: 59 -0.242892541032E+04 0.11271E-03 -0.12608E-04 2031 0.129E-02 0.144E-01
DAV: 60 -0.242892514213E+04 0.26818E-03 -0.46473E-06 1509 0.138E-02 0.144E-01
DAV: 61 -0.242892477220E+04 0.36994E-03 -0.51655E-05 1986 0.206E-02 0.145E-01
DAV: 62 -0.242892394127E+04 0.83093E-03 -0.96557E-05 2193 0.424E-02 0.150E-01
DAV: 63 -0.242892534319E+04 -0.14019E-02 -0.19224E-04 2337 0.687E-02 0.148E-01
DAV: 64 -0.242892619831E+04 -0.85512E-03 -0.40136E-04 2292 0.469E-02 0.153E-01
DAV: 65 -0.242892698572E+04 -0.78741E-03 -0.35539E-04 2283 0.453E-02 0.159E-01
DAV: 66 -0.242892707158E+04 -0.85858E-04 -0.26641E-04 1896 0.159E-02 0.153E-01
DAV: 67 -0.242892822113E+04 -0.11496E-02 -0.10497E-04 2427 0.550E-02 0.163E-01
DAV: 68 -0.242893045266E+04 -0.22315E-02 -0.78491E-04 2427 0.943E-02 0.191E-01
DAV: 69 -0.242892816332E+04 0.22893E-02 -0.58028E-04 2355 0.926E-02 0.165E-01
DAV: 70 -0.242892627790E+04 0.18854E-02 -0.10200E-03 2652 0.944E-02 0.151E-01
DAV: 71 -0.242892501906E+04 0.12588E-02 -0.11091E-03 2265 0.740E-02 0.143E-01
DAV: 72 -0.242891977564E+04 0.52434E-02 -0.11534E-03 2607 0.199E-01 0.277E-01
DAV: 73 -0.242891846481E+04 0.13108E-02 -0.50765E-03 2022 0.696E-02 0.305E-01
DAV: 74 -0.242891963965E+04 -0.11748E-02 -0.32751E-04 2067 0.338E-02 0.267E-01
DAV: 75 -0.242892027633E+04 -0.63668E-03 -0.19246E-04 1959 0.221E-02 0.247E-01
DAV: 76 -0.242891949547E+04 0.78086E-03 -0.10582E-04 2031 0.206E-02 0.270E-01
DAV: 77 -0.242891910048E+04 0.39499E-03 -0.14210E-04 2004 0.121E-02 0.279E-01
DAV: 78 -0.242891907278E+04 0.27701E-04 -0.12337E-05 1383 0.369E-03 0.280E-01
DAV: 79 -0.242891910265E+04 -0.29873E-04 -0.11666E-06 987 0.155E-03 0.279E-01
DAV: 80 -0.242891910899E+04 -0.63372E-05 -0.50559E-07 969 0.751E-04
142 F= -.24289191E+04 E0= -.24289425E+04 d E =0.642392E-02
curvature: -1.99 expect dE=-0.447E-01 dE for cont linesearch -0.242E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4930 next Energy= -2428.929617 (dE=-0.408E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891982159E+04 -0.71894E-03 -0.14414E-01 1704 0.458E-01 0.274E-01
DAV: 2 -0.242891062993E+04 0.91917E-02 -0.91727E-03 2499 0.180E-01 0.405E-01
DAV: 3 -0.242892076315E+04 -0.10133E-01 -0.89005E-03 2562 0.186E-01 0.249E-01
DAV: 4 -0.242892336184E+04 -0.25987E-02 -0.12771E-02 2472 0.122E-01 0.224E-01
DAV: 5 -0.242892601978E+04 -0.26579E-02 -0.31000E-03 2274 0.144E-01 0.193E-01
DAV: 6 -0.242892846855E+04 -0.24488E-02 -0.36316E-03 2076 0.121E-01 0.233E-01
DAV: 7 -0.242892872494E+04 -0.25639E-03 -0.17963E-03 1923 0.426E-02 0.256E-01
DAV: 8 -0.242892827035E+04 0.45460E-03 -0.19493E-05 1725 0.222E-02 0.251E-01
DAV: 9 -0.242893343006E+04 -0.51597E-02 -0.24595E-03 3129 0.215E-01 0.365E-01
DAV: 10 -0.242892935244E+04 0.40776E-02 -0.13201E-03 2733 0.143E-01 0.301E-01
DAV: 11 -0.242892553056E+04 0.38219E-02 -0.36860E-03 3102 0.167E-01 0.228E-01
DAV: 12 -0.242892245680E+04 0.30738E-02 -0.57746E-03 2364 0.151E-01 0.232E-01
DAV: 13 -0.242891459534E+04 0.78615E-02 -0.15436E-02 2652 0.281E-01 0.299E-01
DAV: 14 -0.242891463686E+04 -0.41519E-04 -0.15564E-02 2022 0.129E-01 0.432E-01
DAV: 15 -0.242891565472E+04 -0.10179E-02 -0.29330E-02 3048 0.165E-01 0.814E-01
DAV: 16 -0.242891281175E+04 0.28430E-02 -0.27327E-03 2076 0.650E-02 0.841E-01
DAV: 17 -0.242891288848E+04 -0.76731E-04 -0.11147E-03 2364 0.553E-02 0.954E-01
DAV: 18 -0.242891118860E+04 0.16999E-02 -0.90019E-04 2058 0.304E-02 0.874E-01
DAV: 19 -0.242891075970E+04 0.42890E-03 -0.17802E-04 2022 0.119E-02 0.841E-01
DAV: 20 -0.242891109246E+04 -0.33276E-03 -0.34204E-05 1707 0.121E-02 0.827E-01
DAV: 21 -0.242891108792E+04 0.45433E-05 -0.18092E-05 1311 0.462E-03
143 F= -.24289111E+04 E0= -.24289527E+04 d E =0.144450E-01
curvature: -0.19 expect dE=-0.133E-01 dE for cont linesearch -0.927E-04
ZBRENT: interpolating
opt : 0.4020 next Energy= -2428.929493 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891127399E+04 -0.18153E-03 -0.12814E-02 1752 0.137E-01 0.823E-01
DAV: 2 -0.242890466542E+04 0.66086E-02 -0.41670E-01 2598 0.439E-01 0.861E-01
DAV: 3 -0.242887940682E+04 0.25259E-01 -0.94341E-02 2364 0.283E-01 0.668E-01
DAV: 4 -0.242886881606E+04 0.10591E-01 -0.31187E-02 2130 0.170E-01 0.501E-01
DAV: 5 -0.242887046157E+04 -0.16455E-02 -0.31978E-03 1905 0.601E-02 0.504E-01
DAV: 6 -0.242887101005E+04 -0.54848E-03 -0.22951E-04 2247 0.244E-02 0.488E-01
DAV: 7 -0.242888595160E+04 -0.14942E-01 -0.12164E-02 2814 0.313E-01 0.561E-01
DAV: 8 -0.242890589242E+04 -0.19941E-01 -0.30269E-02 2544 0.432E-01 0.750E-01
DAV: 9 -0.242890798275E+04 -0.20903E-02 -0.22599E-02 1905 0.153E-01 0.875E-01
DAV: 10 -0.242890843913E+04 -0.45638E-03 -0.24440E-04 2130 0.193E-02 0.870E-01
DAV: 11 -0.242890878190E+04 -0.34277E-03 -0.12419E-04 1950 0.119E-02 0.887E-01
DAV: 12 -0.242891894570E+04 -0.10164E-01 -0.20312E-02 1977 0.167E-01 0.126E+00
DAV: 13 -0.242892657852E+04 -0.76328E-02 -0.16047E-02 2058 0.179E-01 0.168E+00
DAV: 14 -0.242892568892E+04 0.88960E-03 -0.25146E-03 1914 0.538E-02 0.162E+00
DAV: 15 -0.242898812597E+04 -0.62437E-01 -0.78100E-02 1959 0.342E-01 0.265E+00
DAV: 16 -0.242912680719E+04 -0.13868E+00 -0.15436E-01 2004 0.538E-01 0.411E+00
DAV: 17 -0.242914644800E+04 -0.19641E-01 -0.17998E-02 1959 0.161E-01 0.436E+00
DAV: 18 -0.242918557984E+04 -0.39132E-01 -0.57317E-03 2778 0.172E-01 0.453E+00
DAV: 19 -0.242915781782E+04 0.27762E-01 -0.18607E-03 2706 0.121E-01 0.446E+00
DAV: 20 -0.242920723602E+04 -0.49418E-01 -0.59255E-03 1932 0.123E-01 0.476E+00
DAV: 21 -0.242922565195E+04 -0.18416E-01 -0.39820E-03 2004 0.962E-02 0.488E+00
DAV: 22 -0.242917841624E+04 0.47236E-01 -0.63290E-03 2409 0.150E-01 0.464E+00
DAV: 23 -0.242916618688E+04 0.12229E-01 -0.47719E-03 2004 0.817E-02 0.450E+00
DAV: 24 -0.242927120597E+04 -0.10502E+00 -0.27440E-02 2472 0.425E-01 0.505E+00
DAV: 25 -0.242939805895E+04 -0.12685E+00 -0.91243E-02 2148 0.509E-01 0.580E+00
DAV: 26 -0.242939984048E+04 -0.17815E-02 -0.21221E-02 1887 0.160E-01 0.590E+00
DAV: 27 -0.242936415284E+04 0.35688E-01 -0.23008E-03 2238 0.884E-02 0.575E+00
DAV: 28 -0.242915590457E+04 0.20825E+00 -0.12264E-01 2157 0.580E-01 0.457E+00
DAV: 29 -0.242906247890E+04 0.93426E-01 -0.10160E-01 2013 0.452E-01 0.364E+00
DAV: 30 -0.242898779660E+04 0.74682E-01 -0.45050E-02 2121 0.388E-01 0.300E+00
DAV: 31 -0.242896898275E+04 0.18814E-01 -0.29685E-02 1887 0.204E-01 0.258E+00
DAV: 32 -0.242895380303E+04 0.15180E-01 -0.34016E-03 2850 0.128E-01 0.245E+00
DAV: 33 -0.242895266164E+04 0.11414E-02 -0.20097E-03 1941 0.491E-02 0.239E+00
DAV: 34 -0.242895491223E+04 -0.22506E-02 -0.83321E-05 2049 0.115E-02 0.242E+00
DAV: 35 -0.242894597061E+04 0.89416E-02 -0.40619E-04 2706 0.127E-01 0.242E+00
DAV: 36 -0.242893805537E+04 0.79152E-02 -0.24773E-03 2058 0.794E-02 0.234E+00
DAV: 37 -0.242893074262E+04 0.73127E-02 -0.23270E-03 2076 0.738E-02 0.222E+00
DAV: 38 -0.242893068102E+04 0.61597E-04 -0.31632E-04 1923 0.207E-02 0.221E+00
DAV: 39 -0.242893398831E+04 -0.33073E-02 -0.36826E-05 2346 0.330E-02 0.224E+00
DAV: 40 -0.242893156165E+04 0.24267E-02 -0.33021E-04 2697 0.135E-01 0.217E+00
DAV: 41 -0.242892475782E+04 0.68038E-02 -0.44490E-03 2058 0.860E-02 0.200E+00
DAV: 42 -0.242892486451E+04 -0.10669E-03 -0.79797E-04 2130 0.751E-02 0.192E+00
DAV: 43 -0.242891503827E+04 0.98262E-02 -0.90895E-03 2121 0.206E-01 0.156E+00
DAV: 44 -0.242891344066E+04 0.15976E-02 -0.17815E-02 2067 0.258E-01 0.126E+00
DAV: 45 -0.242891386704E+04 -0.42637E-03 -0.73335E-03 1914 0.906E-02 0.136E+00
DAV: 46 -0.242890873898E+04 0.51281E-02 -0.33363E-04 2589 0.738E-02 0.128E+00
DAV: 47 -0.242888959346E+04 0.19146E-01 -0.15392E-02 2625 0.297E-01 0.909E-01
DAV: 48 -0.242889063229E+04 -0.10388E-02 -0.11397E-02 1905 0.114E-01 0.719E-01
DAV: 49 -0.242888942573E+04 0.12066E-02 -0.27857E-03 2058 0.579E-02 0.542E-01
DAV: 50 -0.242888865805E+04 0.76768E-03 -0.19750E-04 2040 0.235E-02 0.529E-01
DAV: 51 -0.242888814635E+04 0.51169E-03 -0.14562E-04 2031 0.200E-02 0.508E-01
DAV: 52 -0.242888458442E+04 0.35619E-02 -0.19051E-03 2634 0.981E-02 0.429E-01
DAV: 53 -0.242888484432E+04 -0.25989E-03 -0.12760E-03 1914 0.383E-02 0.399E-01
DAV: 54 -0.242888594706E+04 -0.11027E-02 -0.14392E-04 2337 0.339E-02 0.411E-01
DAV: 55 -0.242888955950E+04 -0.36124E-02 -0.90835E-04 2589 0.945E-02 0.441E-01
DAV: 56 -0.242889308871E+04 -0.35292E-02 -0.78152E-04 2148 0.860E-02 0.442E-01
DAV: 57 -0.242888177683E+04 0.11312E-01 -0.26446E-03 2328 0.253E-01 0.505E-01
DAV: 58 -0.242888383001E+04 -0.20532E-02 -0.50762E-03 2004 0.828E-02 0.472E-01
DAV: 59 -0.242888484983E+04 -0.10198E-02 -0.46319E-04 2094 0.331E-02 0.489E-01
DAV: 60 -0.242888522483E+04 -0.37500E-03 -0.81350E-05 2004 0.122E-02 0.495E-01
DAV: 61 -0.242888521562E+04 0.92096E-05 -0.69422E-06 1068 0.289E-03
144 F= -.24288852E+04 E0= -.24289417E+04 d E =0.403173E-01
curvature: -0.24 expect dE=-0.120E-01 dE for cont linesearch -0.154E-03
ZBRENT: interpolating
opt : 0.3554 next Energy= -2428.929430 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888689491E+04 -0.16701E-02 -0.33669E-03 2058 0.920E-02 0.512E-01
DAV: 2 -0.242887501064E+04 0.11884E-01 -0.11527E-02 2598 0.244E-01 0.379E-01
DAV: 3 -0.242886392543E+04 0.11085E-01 -0.16020E-02 2346 0.246E-01 0.361E-01
DAV: 4 -0.242885759968E+04 0.63257E-02 -0.12259E-02 2094 0.164E-01 0.316E-01
DAV: 5 -0.242885308672E+04 0.45130E-02 -0.33588E-03 2085 0.103E-01 0.301E-01
DAV: 6 -0.242885193823E+04 0.11485E-02 -0.14069E-03 2022 0.467E-02 0.301E-01
DAV: 7 -0.242885116101E+04 0.77722E-03 -0.87089E-05 2040 0.166E-02 0.293E-01
DAV: 8 -0.242884926343E+04 0.18976E-02 -0.78478E-03 2094 0.117E-01 0.395E-01
DAV: 9 -0.242884161256E+04 0.76509E-02 -0.25710E-02 2157 0.395E-01 0.617E-01
DAV: 10 -0.242883790621E+04 0.37063E-02 -0.20887E-02 1968 0.116E-01 0.366E-01
DAV: 11 -0.242883710855E+04 0.79766E-03 -0.25616E-03 2121 0.718E-02 0.310E-01
DAV: 12 -0.242883591624E+04 0.11923E-02 -0.39949E-03 2058 0.749E-02 0.145E-01
DAV: 13 -0.242883600488E+04 -0.88633E-04 -0.31676E-03 2058 0.635E-02 0.881E-02
DAV: 14 -0.242883556921E+04 0.43567E-03 -0.96205E-04 2094 0.648E-02 0.870E-02
DAV: 15 -0.242883553689E+04 0.32313E-04 -0.77775E-04 2112 0.411E-02 0.867E-02
DAV: 16 -0.242883552959E+04 0.73052E-05 -0.35918E-04 2031 0.231E-02 0.606E-02
DAV: 17 -0.242883553584E+04 -0.62501E-05 -0.14582E-04 1725 0.170E-02 0.621E-02
DAV: 18 -0.242883551477E+04 0.21070E-04 -0.26017E-04 1995 0.200E-02 0.346E-02
DAV: 19 -0.242883548983E+04 0.24940E-04 -0.10757E-04 1671 0.199E-02 0.230E-02
DAV: 20 -0.242883549187E+04 -0.20421E-05 -0.73560E-05 1878 0.865E-03
145 F= -.24288355E+04 E0= -.24289251E+04 d E =0.900410E-01
curvature: -0.08 expect dE=-0.454E-02 dE for cont linesearch -0.906E-04
ZBRENT: interpolating
opt : 0.3325 next Energy= -2428.929399 (dE=-0.387E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883559717E+04 -0.10735E-03 -0.82045E-04 1770 0.347E-02 0.169E-02
DAV: 2 -0.242883559860E+04 -0.14311E-05 -0.61340E-05 1581 0.962E-03
146 F= -.24288356E+04 E0= -.24289253E+04 d E =0.899343E-01
curvature: -0.01 expect dE=-0.900E-03 dE for cont linesearch -0.163E-04
ZBRENT: interpolating
opt : 0.3242 next Energy= -2428.929387 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883563312E+04 -0.35949E-04 -0.14432E-04 1779 0.137E-02 0.108E-02
DAV: 2 -0.242883563543E+04 -0.23103E-05 -0.36148E-05 1050 0.529E-03
147 F= -.24288356E+04 E0= -.24289253E+04 d E =0.898975E-01
curvature: -0.01 expect dE=-0.369E-03 dE for cont linesearch -0.654E-05
ZBRENT: interpolating
opt : 0.3212 next Energy= -2428.929383 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883564578E+04 -0.12656E-04 -0.32727E-05 1041 0.607E-03 0.459E-03
DAV: 2 -0.242883564625E+04 -0.47212E-06 -0.44077E-06 924 0.250E-03
148 F= -.24288356E+04 E0= -.24289253E+04 d E =0.898867E-01
curvature: -0.00 expect dE=-0.144E-03 dE for cont linesearch -0.249E-05
ZBRENT: interpolating
opt : 0.3200 next Energy= -2428.929382 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565116E+04 -0.53766E-05 -0.44220E-06 924 0.248E-03 0.309E-03
DAV: 2 -0.242883565124E+04 -0.79977E-07 -0.20519E-06 915 0.142E-03
149 F= -.24288357E+04 E0= -.24289253E+04 d E =0.898817E-01
curvature: -0.00 expect dE=-0.562E-04 dE for cont linesearch -0.982E-06
ZBRENT: interpolating
opt : 0.3196 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565298E+04 -0.18261E-05 -0.14829E-06 897 0.122E-03 0.161E-03
DAV: 2 -0.242883565297E+04 0.96916E-08 -0.32893E-07 897 0.726E-04
150 F= -.24288357E+04 E0= -.24289253E+04 d E =0.898799E-01
curvature: -0.00 expect dE=-0.212E-04 dE for cont linesearch -0.370E-06
ZBRENT: interpolating
opt : 0.3194 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565369E+04 -0.70789E-06 -0.30003E-07 897 0.569E-04 0.106E-03
DAV: 2 -0.242883565368E+04 0.12747E-07 -0.19703E-07 897 0.514E-04
151 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898792E-01
curvature: -0.00 expect dE=-0.810E-05 dE for cont linesearch -0.142E-06
ZBRENT: interpolating
opt : 0.3193 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565392E+04 -0.23149E-06 -0.14554E-07 897 0.358E-04 0.612E-04
DAV: 2 -0.242883565391E+04 0.12195E-07 -0.44860E-08 897 0.315E-04
152 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898790E-01
curvature: -0.00 expect dE=-0.308E-05 dE for cont linesearch -0.538E-07
ZBRENT: interpolating
opt : 0.3193 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565386E+04 0.59445E-07 -0.44201E-08 897 0.212E-04 0.428E-04
DAV: 2 -0.242883565385E+04 0.73924E-08 -0.30082E-08 897 0.242E-04
153 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898791E-01
curvature: -0.00 expect dE=-0.117E-05 dE for cont linesearch -0.205E-07
ZBRENT: interpolating
opt : 0.3193 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565390E+04 -0.41866E-07 -0.25353E-08 897 0.153E-04 0.273E-04
DAV: 2 -0.242883565390E+04 0.55879E-08 -0.84862E-09 897 0.162E-04
154 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898790E-01
curvature: -0.00 expect dE=-0.447E-06 dE for cont linesearch -0.780E-08
ZBRENT: interpolating
opt : 0.3193 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565392E+04 -0.16909E-07 -0.98071E-09 897 0.105E-04 0.208E-04
DAV: 2 -0.242883565392E+04 0.32451E-08 -0.72283E-09 897 0.132E-04
155 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898790E-01
curvature: -0.00 expect dE=-0.170E-06 dE for cont linesearch -0.297E-08
ZBRENT: interpolating
opt : 0.3193 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565391E+04 0.60827E-08 -0.67033E-09 897 0.811E-05 0.141E-04
DAV: 2 -0.242883565391E+04 0.29686E-08 -0.19934E-09 897 0.894E-05
156 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898790E-01
curvature: -0.00 expect dE=-0.648E-07 dE for cont linesearch -0.113E-08
ZBRENT: interpolating
opt : 0.3193 next Energy= -2428.929381 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883565392E+04 -0.19500E-08 -0.27848E-09 897 0.588E-05 0.115E-04
DAV: 2 -0.242883565392E+04 0.64028E-09 -0.24363E-09 897 0.781E-05
157 F= -.24288357E+04 E0= -.24289254E+04 d E =0.898790E-01
curvature: -0.00 expect dE=-0.247E-07 dE for cont linesearch -0.431E-09
ZBRENT: can not reach accuracy
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883637549E+04 -0.72157E-03 -0.15757E-01 1704 0.480E-01 0.117E-01
DAV: 2 -0.242883671178E+04 -0.33630E-03 -0.43440E-03 2049 0.722E-02 0.737E-02
DAV: 3 -0.242883664722E+04 0.64560E-04 -0.50897E-04 2148 0.237E-02 0.482E-02
DAV: 4 -0.242883661660E+04 0.30628E-04 -0.13893E-04 2031 0.122E-02 0.243E-02
DAV: 5 -0.242883661607E+04 0.52455E-06 -0.76811E-05 1968 0.102E-02
158 F= -.24288366E+04 E0= -.24289264E+04 d E =0.889168E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ZBRENT: fatal error in bracketing |
| please rerun with smaller EDIFF, or copy CONTCAR |
| to POSCAR and continue |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
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Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task135496"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
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